Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10000. 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 01-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\End o_Product_Opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Endo_Product_Opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.64191 -2.55235 -0.34101 C -0.26336 -2.18787 -0.04241 C -2.2565 -1.26743 -0.6231 O -3.46758 -1.11548 -0.9293 O 0.53533 -2.92224 0.59506 C -1.25038 -0.1243 -0.5094 H -1.35467 0.35457 0.44176 C 0.10055 -0.79854 -0.59332 H 0.87178 -0.31599 -0.03007 C -1.39541 0.81574 -1.68471 H -2.2192 1.49212 -1.59101 C 0.60207 -0.75644 -2.05777 H 1.37771 -1.48141 -2.19073 C -0.06476 1.61095 -1.79505 H -0.11379 2.46932 -2.432 H 0.15496 1.91924 -0.79426 C 1.03983 0.66383 -2.37319 H 1.09303 0.71208 -3.44077 H 1.98347 0.95262 -1.95962 C -1.61039 -0.17569 -2.84225 H -2.53437 -0.27318 -3.37297 C -0.53052 -0.94009 -3.09033 H -0.45365 -1.58755 -3.93874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4568 estimate D2E/DX2 ! ! R2 R(1,3) 1.452 estimate D2E/DX2 ! ! R3 R(2,5) 1.2584 estimate D2E/DX2 ! ! R4 R(2,8) 1.5382 estimate D2E/DX2 ! ! R5 R(3,4) 1.2584 estimate D2E/DX2 ! ! R6 R(3,6) 1.5271 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.5122 estimate D2E/DX2 ! ! R9 R(6,10) 1.512 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,12) 1.5485 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,14) 1.5541 estimate D2E/DX2 ! ! R14 R(10,20) 1.5392 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,17) 1.5193 estimate D2E/DX2 ! ! R17 R(12,22) 1.5436 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,17) 1.5657 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.3461 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.6472 estimate D2E/DX2 ! ! A2 A(1,2,5) 123.9458 estimate D2E/DX2 ! ! A3 A(1,2,8) 112.1119 estimate D2E/DX2 ! ! A4 A(5,2,8) 123.9421 estimate D2E/DX2 ! ! A5 A(1,3,4) 124.1583 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.66 estimate D2E/DX2 ! ! A7 A(4,3,6) 124.181 estimate D2E/DX2 ! ! A8 A(3,6,7) 109.6934 estimate D2E/DX2 ! ! A9 A(3,6,8) 104.5191 estimate D2E/DX2 ! ! A10 A(3,6,10) 110.1416 estimate D2E/DX2 ! ! A11 A(7,6,8) 109.6302 estimate D2E/DX2 ! ! A12 A(7,6,10) 113.7908 estimate D2E/DX2 ! ! A13 A(8,6,10) 108.6493 estimate D2E/DX2 ! ! A14 A(2,8,6) 99.8745 estimate D2E/DX2 ! ! A15 A(2,8,9) 112.9118 estimate D2E/DX2 ! ! A16 A(2,8,12) 116.0962 estimate D2E/DX2 ! ! A17 A(6,8,9) 114.4331 estimate D2E/DX2 ! ! A18 A(6,8,12) 109.2503 estimate D2E/DX2 ! ! A19 A(9,8,12) 104.603 estimate D2E/DX2 ! ! A20 A(6,10,11) 113.5033 estimate D2E/DX2 ! ! A21 A(6,10,14) 106.9295 estimate D2E/DX2 ! ! A22 A(6,10,20) 101.3917 estimate D2E/DX2 ! ! A23 A(11,10,14) 109.9972 estimate D2E/DX2 ! ! A24 A(11,10,20) 111.4383 estimate D2E/DX2 ! ! A25 A(14,10,20) 113.3149 estimate D2E/DX2 ! ! A26 A(8,12,13) 109.5039 estimate D2E/DX2 ! ! A27 A(8,12,17) 108.3652 estimate D2E/DX2 ! ! A28 A(8,12,22) 113.0635 estimate D2E/DX2 ! ! A29 A(13,12,17) 113.4979 estimate D2E/DX2 ! ! A30 A(13,12,22) 111.6013 estimate D2E/DX2 ! ! A31 A(17,12,22) 100.5889 estimate D2E/DX2 ! ! A32 A(10,14,15) 114.4258 estimate D2E/DX2 ! ! A33 A(10,14,16) 104.8826 estimate D2E/DX2 ! ! A34 A(10,14,17) 108.7085 estimate D2E/DX2 ! ! A35 A(15,14,16) 109.5757 estimate D2E/DX2 ! ! A36 A(15,14,17) 107.3252 estimate D2E/DX2 ! ! A37 A(16,14,17) 112.0112 estimate D2E/DX2 ! ! A38 A(12,17,14) 106.592 estimate D2E/DX2 ! ! A39 A(12,17,18) 105.285 estimate D2E/DX2 ! ! A40 A(12,17,19) 115.2248 estimate D2E/DX2 ! ! A41 A(14,17,18) 112.0997 estimate D2E/DX2 ! ! A42 A(14,17,19) 108.4329 estimate D2E/DX2 ! ! A43 A(18,17,19) 109.2456 estimate D2E/DX2 ! ! A44 A(10,20,21) 123.5258 estimate D2E/DX2 ! ! A45 A(10,20,22) 113.1001 estimate D2E/DX2 ! ! A46 A(21,20,22) 123.3391 estimate D2E/DX2 ! ! A47 A(12,22,20) 113.4387 estimate D2E/DX2 ! ! A48 A(12,22,23) 123.3457 estimate D2E/DX2 ! ! A49 A(20,22,23) 123.1872 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 160.1229 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -19.6886 estimate D2E/DX2 ! ! D3 D(2,1,3,4) -179.7489 estimate D2E/DX2 ! ! D4 D(2,1,3,6) 0.5453 estimate D2E/DX2 ! ! D5 D(1,2,8,6) 30.4314 estimate D2E/DX2 ! ! D6 D(1,2,8,9) 152.3952 estimate D2E/DX2 ! ! D7 D(1,2,8,12) -86.8204 estimate D2E/DX2 ! ! D8 D(5,2,8,6) -149.3801 estimate D2E/DX2 ! ! D9 D(5,2,8,9) -27.4163 estimate D2E/DX2 ! ! D10 D(5,2,8,12) 93.3681 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -99.221 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 18.2488 estimate D2E/DX2 ! ! D13 D(1,3,6,10) 134.789 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 81.0733 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -161.4569 estimate D2E/DX2 ! ! D16 D(4,3,6,10) -44.9167 estimate D2E/DX2 ! ! D17 D(3,6,8,2) -27.1934 estimate D2E/DX2 ! ! D18 D(3,6,8,9) -148.0653 estimate D2E/DX2 ! ! D19 D(3,6,8,12) 95.0641 estimate D2E/DX2 ! ! D20 D(7,6,8,2) 90.3198 estimate D2E/DX2 ! ! D21 D(7,6,8,9) -30.5521 estimate D2E/DX2 ! ! D22 D(7,6,8,12) -147.4227 estimate D2E/DX2 ! ! D23 D(10,6,8,2) -144.7623 estimate D2E/DX2 ! ! D24 D(10,6,8,9) 94.3658 estimate D2E/DX2 ! ! D25 D(10,6,8,12) -22.5048 estimate D2E/DX2 ! ! D26 D(3,6,10,11) 78.9607 estimate D2E/DX2 ! ! D27 D(3,6,10,14) -159.561 estimate D2E/DX2 ! ! D28 D(3,6,10,20) -40.6562 estimate D2E/DX2 ! ! D29 D(7,6,10,11) -44.6789 estimate D2E/DX2 ! ! D30 D(7,6,10,14) 76.7994 estimate D2E/DX2 ! ! D31 D(7,6,10,20) -164.2957 estimate D2E/DX2 ! ! D32 D(8,6,10,11) -167.1097 estimate D2E/DX2 ! ! D33 D(8,6,10,14) -45.6314 estimate D2E/DX2 ! ! D34 D(8,6,10,20) 73.2734 estimate D2E/DX2 ! ! D35 D(2,8,12,13) -50.1158 estimate D2E/DX2 ! ! D36 D(2,8,12,17) -174.3983 estimate D2E/DX2 ! ! D37 D(2,8,12,22) 75.0046 estimate D2E/DX2 ! ! D38 D(6,8,12,13) -162.0362 estimate D2E/DX2 ! ! D39 D(6,8,12,17) 73.6813 estimate D2E/DX2 ! ! D40 D(6,8,12,22) -36.9159 estimate D2E/DX2 ! ! D41 D(9,8,12,13) 75.0254 estimate D2E/DX2 ! ! D42 D(9,8,12,17) -49.2571 estimate D2E/DX2 ! ! D43 D(9,8,12,22) -159.8543 estimate D2E/DX2 ! ! D44 D(6,10,14,15) -166.0838 estimate D2E/DX2 ! ! D45 D(6,10,14,16) -45.9874 estimate D2E/DX2 ! ! D46 D(6,10,14,17) 73.9747 estimate D2E/DX2 ! ! D47 D(11,10,14,15) -42.4156 estimate D2E/DX2 ! ! D48 D(11,10,14,16) 77.6808 estimate D2E/DX2 ! ! D49 D(11,10,14,17) -162.3571 estimate D2E/DX2 ! ! D50 D(20,10,14,15) 83.0612 estimate D2E/DX2 ! ! D51 D(20,10,14,16) -156.8425 estimate D2E/DX2 ! ! D52 D(20,10,14,17) -36.8803 estimate D2E/DX2 ! ! D53 D(6,10,20,21) 111.7366 estimate D2E/DX2 ! ! D54 D(6,10,20,22) -66.1741 estimate D2E/DX2 ! ! D55 D(11,10,20,21) -9.3392 estimate D2E/DX2 ! ! D56 D(11,10,20,22) 172.75 estimate D2E/DX2 ! ! D57 D(14,10,20,21) -134.0401 estimate D2E/DX2 ! ! D58 D(14,10,20,22) 48.0492 estimate D2E/DX2 ! ! D59 D(8,12,17,14) -44.2766 estimate D2E/DX2 ! ! D60 D(8,12,17,18) -163.5113 estimate D2E/DX2 ! ! D61 D(8,12,17,19) 76.0598 estimate D2E/DX2 ! ! D62 D(13,12,17,14) -166.1426 estimate D2E/DX2 ! ! D63 D(13,12,17,18) 74.6226 estimate D2E/DX2 ! ! D64 D(13,12,17,19) -45.8062 estimate D2E/DX2 ! ! D65 D(22,12,17,14) 74.5387 estimate D2E/DX2 ! ! D66 D(22,12,17,18) -44.6961 estimate D2E/DX2 ! ! D67 D(22,12,17,19) -165.125 estimate D2E/DX2 ! ! D68 D(8,12,22,20) 47.1129 estimate D2E/DX2 ! ! D69 D(8,12,22,23) -134.7738 estimate D2E/DX2 ! ! D70 D(13,12,22,20) 171.0911 estimate D2E/DX2 ! ! D71 D(13,12,22,23) -10.7956 estimate D2E/DX2 ! ! D72 D(17,12,22,20) -68.2262 estimate D2E/DX2 ! ! D73 D(17,12,22,23) 109.8872 estimate D2E/DX2 ! ! D74 D(10,14,17,12) -23.6678 estimate D2E/DX2 ! ! D75 D(10,14,17,18) 91.0326 estimate D2E/DX2 ! ! D76 D(10,14,17,19) -148.2817 estimate D2E/DX2 ! ! D77 D(15,14,17,12) -147.9294 estimate D2E/DX2 ! ! D78 D(15,14,17,18) -33.229 estimate D2E/DX2 ! ! D79 D(15,14,17,19) 87.4568 estimate D2E/DX2 ! ! D80 D(16,14,17,12) 91.7608 estimate D2E/DX2 ! ! D81 D(16,14,17,18) -153.5388 estimate D2E/DX2 ! ! D82 D(16,14,17,19) -32.8531 estimate D2E/DX2 ! ! D83 D(10,20,22,12) 6.6425 estimate D2E/DX2 ! ! D84 D(10,20,22,23) -171.4743 estimate D2E/DX2 ! ! D85 D(21,20,22,12) -171.2727 estimate D2E/DX2 ! ! D86 D(21,20,22,23) 10.6105 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.641909 -2.552349 -0.341014 2 6 0 -0.263360 -2.187870 -0.042409 3 6 0 -2.256501 -1.267427 -0.623099 4 8 0 -3.467584 -1.115476 -0.929300 5 8 0 0.535333 -2.922236 0.595060 6 6 0 -1.250382 -0.124302 -0.509405 7 1 0 -1.354668 0.354565 0.441758 8 6 0 0.100547 -0.798540 -0.593320 9 1 0 0.871778 -0.315991 -0.030072 10 6 0 -1.395415 0.815742 -1.684707 11 1 0 -2.219205 1.492123 -1.591011 12 6 0 0.602067 -0.756435 -2.057766 13 1 0 1.377715 -1.481412 -2.190729 14 6 0 -0.064756 1.610949 -1.795051 15 1 0 -0.113786 2.469317 -2.431998 16 1 0 0.154962 1.919235 -0.794260 17 6 0 1.039827 0.663831 -2.373186 18 1 0 1.093027 0.712081 -3.440772 19 1 0 1.983470 0.952625 -1.959620 20 6 0 -1.610388 -0.175685 -2.842250 21 1 0 -2.534367 -0.273176 -3.372966 22 6 0 -0.530519 -0.940094 -3.090333 23 1 0 -0.453651 -1.587546 -3.938742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.456848 0.000000 3 C 1.452006 2.270909 0.000000 4 O 2.396617 3.493373 1.258400 0.000000 5 O 2.398632 1.258400 3.466503 4.648806 0.000000 6 C 2.465169 2.334654 1.527067 2.464694 3.498150 7 H 3.024135 2.808799 2.139645 2.916373 3.785899 8 C 2.485087 1.538235 2.403417 3.597900 2.472118 9 H 3.378847 2.189206 3.323107 4.503093 2.701203 10 C 3.634599 3.605604 2.491600 2.931574 4.785144 11 H 4.272414 4.445880 2.924613 2.965785 5.643842 12 C 3.347831 2.619090 3.238949 4.238443 3.425293 13 H 3.699524 2.794188 3.963682 5.020162 3.247492 14 C 4.683448 4.188344 3.802928 4.445464 5.159700 15 H 5.650177 5.236592 4.671894 5.133887 6.217176 16 H 4.840377 4.196259 3.999908 4.727637 5.051212 17 C 4.654594 3.906791 4.202182 5.056430 4.682401 18 H 5.267341 4.668873 4.803860 5.517846 5.459600 19 H 5.296046 4.311224 4.969131 5.920522 4.861896 20 C 3.450465 3.701687 2.556168 2.826970 4.895178 21 H 3.896645 4.462750 2.937263 2.748065 5.673254 22 C 3.375397 3.304264 3.028763 3.650639 4.318223 23 H 3.909789 3.946899 3.787642 4.285251 4.828545 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.512167 2.125721 0.000000 9 H 2.184049 2.372621 1.070000 0.000000 10 C 1.511970 2.176280 2.456610 3.026351 0.000000 11 H 2.172860 2.484675 3.409366 3.906403 1.070000 12 C 2.495713 3.363146 1.548515 2.092434 2.569212 13 H 3.402278 4.215058 2.156198 2.506515 3.636375 14 C 2.463675 2.871530 2.697614 2.775851 1.554086 15 H 3.422729 3.777622 3.755738 3.807693 2.221559 16 H 2.496434 2.500983 2.725737 2.468613 2.101015 17 C 3.056124 3.708525 2.487710 2.545285 2.535248 18 H 3.845000 4.603593 3.372682 3.569141 3.047435 19 H 3.704146 4.155413 2.911830 2.562890 3.392813 20 C 2.361019 3.336355 2.893603 3.753556 1.539171 21 H 3.141777 4.042012 3.865904 4.772693 2.309366 22 C 2.800876 3.851107 2.579410 3.423615 2.409728 23 H 3.812639 4.875695 3.481596 4.318717 3.426862 11 12 13 14 15 11 H 0.000000 12 C 3.637781 0.000000 13 H 4.705253 1.070000 0.000000 14 C 2.167349 2.473496 3.435110 0.000000 15 H 2.468796 3.325353 4.229780 1.070000 0.000000 16 H 2.540454 2.992585 3.874229 1.070000 1.748428 17 C 3.452413 1.519303 2.179341 1.565687 2.143376 18 H 3.873108 2.076124 2.540683 2.203821 2.358368 19 H 4.253164 2.199725 2.518905 2.157708 2.630965 20 C 2.172059 2.418191 3.325382 2.584118 3.066620 21 H 2.528036 3.435187 4.261679 3.484066 3.777022 22 C 3.318932 1.543592 2.177997 2.898709 3.497307 23 H 4.255982 2.311570 2.533913 3.870015 4.340958 16 17 18 19 20 16 H 0.000000 17 C 2.202733 0.000000 18 H 3.056340 1.070000 0.000000 19 H 2.373993 1.070000 1.744867 0.000000 20 C 3.420442 2.819300 2.907716 3.868842 0.000000 21 H 4.323064 3.827846 3.759431 4.889886 1.070000 22 C 3.730630 2.356452 2.342732 3.343806 1.346099 23 H 4.749284 3.122522 2.815755 4.038434 2.129245 21 22 23 21 H 0.000000 22 C 2.130744 0.000000 23 H 2.525282 1.070000 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 8 0 2.182422 0.299287 0.365053 2 6 0 1.698257 -1.000209 -0.081381 3 6 0 1.198817 1.212486 -0.188941 4 8 0 1.235625 2.462216 -0.046146 5 8 0 2.413415 -2.033913 -0.141161 6 6 0 0.110529 0.468761 -0.959936 7 1 0 0.320146 0.508626 -2.008445 8 6 0 0.211927 -0.960140 -0.475571 9 1 0 -0.044389 -1.695456 -1.209405 10 6 0 -1.251996 1.009358 -0.589349 11 1 0 -1.493287 1.929944 -1.078430 12 6 0 -0.803411 -1.183449 0.672087 13 1 0 -0.534283 -2.061369 1.221383 14 6 0 -2.290678 -0.082430 -0.969246 15 1 0 -3.305559 0.256442 -0.978349 16 1 0 -2.009617 -0.399076 -1.951915 17 6 0 -2.197649 -1.248064 0.071917 18 1 0 -2.866059 -1.106582 0.895392 19 1 0 -2.438461 -2.164951 -0.424296 20 6 0 -1.099417 1.202659 0.929994 21 1 0 -1.078810 2.161404 1.404634 22 6 0 -0.949508 0.043346 1.597456 23 1 0 -0.962597 -0.023618 2.665278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2735368 0.9121684 0.6763378 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 474.7039843481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920846069094E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9981 ********************************************************************** 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 -- -1.59317 -1.45245 -1.42007 -1.35941 -1.23257 Alpha occ. eigenvalues -- -1.20229 -1.18256 -0.96682 -0.90844 -0.85901 Alpha occ. eigenvalues -- -0.83602 -0.80683 -0.70725 -0.68897 -0.66397 Alpha occ. eigenvalues -- -0.64040 -0.62511 -0.61049 -0.57814 -0.56104 Alpha occ. eigenvalues -- -0.55239 -0.54660 -0.53339 -0.51253 -0.51126 Alpha occ. eigenvalues -- -0.50672 -0.49519 -0.46758 -0.46089 -0.44024 Alpha occ. eigenvalues -- -0.43468 -0.42611 -0.41988 -0.38180 Alpha virt. eigenvalues -- 0.00129 0.01423 0.02364 0.03847 0.06675 Alpha virt. eigenvalues -- 0.08890 0.09458 0.09912 0.11488 0.11917 Alpha virt. eigenvalues -- 0.12137 0.12328 0.13031 0.13198 0.14076 Alpha virt. eigenvalues -- 0.14651 0.14814 0.15369 0.15921 0.16396 Alpha virt. eigenvalues -- 0.16732 0.16884 0.16992 0.17275 0.18519 Alpha virt. eigenvalues -- 0.19431 0.20699 0.21268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.210132 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.706627 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.696850 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.266675 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.259616 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136424 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.866540 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.130254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855939 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.063186 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878701 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069920 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.882858 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.152449 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901016 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.915533 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155482 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901595 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.908704 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174484 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.841556 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.175403 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.850059 Mulliken charges: 1 1 O -0.210132 2 C 0.293373 3 C 0.303150 4 O -0.266675 5 O -0.259616 6 C -0.136424 7 H 0.133460 8 C -0.130254 9 H 0.144061 10 C -0.063186 11 H 0.121299 12 C -0.069920 13 H 0.117142 14 C -0.152449 15 H 0.098984 16 H 0.084467 17 C -0.155482 18 H 0.098405 19 H 0.091296 20 C -0.174484 21 H 0.158444 22 C -0.175403 23 H 0.149941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.210132 2 C 0.293373 3 C 0.303150 4 O -0.266675 5 O -0.259616 6 C -0.002964 8 C 0.013807 10 C 0.058113 12 C 0.047223 14 C 0.031003 17 C 0.034219 20 C -0.016040 22 C -0.025461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4498 Y= -1.0461 Z= -1.2693 Tot= 4.7440 N-N= 4.747039843481D+02 E-N=-8.511266551038D+02 KE=-4.729694280527D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.027085312 0.062165936 0.010160713 2 6 0.040097535 -0.043155776 0.012192303 3 6 -0.055796199 -0.007328520 -0.007386954 4 8 0.074324104 -0.034138939 0.024769983 5 8 -0.069734283 0.033880270 -0.041607902 6 6 -0.009520635 -0.012438320 -0.008854792 7 1 -0.008187772 0.018874704 0.031007380 8 6 -0.020556035 -0.038362359 -0.023287807 9 1 0.022399027 0.010941304 0.026663720 10 6 0.013594863 -0.018119112 -0.033534576 11 1 -0.026260850 0.019387218 0.003769091 12 6 -0.034524708 -0.000468884 -0.015197638 13 1 0.024316208 -0.021805614 -0.005061785 14 6 -0.002862879 -0.053302199 -0.027258366 15 1 -0.008908103 0.025400181 -0.019509922 16 1 0.014094458 0.012341265 0.030964626 17 6 -0.035784199 0.013149599 0.036871535 18 1 0.003895969 0.011553960 -0.036596008 19 1 0.029980175 0.004462134 0.014821699 20 6 0.032247777 0.020565735 0.005923945 21 1 -0.015961822 0.007131726 -0.006324617 22 6 -0.000761865 0.003964592 0.035453118 23 1 0.006823922 -0.014698902 -0.007977745 ------------------------------------------------------------------- Cartesian Forces: Max 0.074324104 RMS 0.027501484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085108510 RMS 0.015293209 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00419 0.00498 0.00551 0.00730 0.00833 Eigenvalues --- 0.00878 0.01344 0.01591 0.02164 0.02707 Eigenvalues --- 0.03232 0.03861 0.04209 0.04287 0.04492 Eigenvalues --- 0.04995 0.05051 0.05226 0.05287 0.05428 Eigenvalues --- 0.05760 0.06547 0.06969 0.07258 0.07482 Eigenvalues --- 0.07702 0.08240 0.08946 0.09454 0.11034 Eigenvalues --- 0.12044 0.15629 0.15989 0.15991 0.18011 Eigenvalues --- 0.20887 0.23852 0.24795 0.25000 0.25000 Eigenvalues --- 0.25484 0.26181 0.26657 0.27753 0.28067 Eigenvalues --- 0.29045 0.29154 0.29784 0.35550 0.36637 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50096 0.80209 0.80209 RFO step: Lambda=-8.11699897D-02 EMin= 4.19168173D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04061688 RMS(Int)= 0.00137460 Iteration 2 RMS(Cart)= 0.00154759 RMS(Int)= 0.00035255 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00035255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75304 -0.05125 0.00000 -0.08804 -0.08757 2.66548 R2 2.74389 -0.04675 0.00000 -0.07868 -0.07821 2.66569 R3 2.37803 -0.08511 0.00000 -0.07066 -0.07066 2.30737 R4 2.90684 -0.01523 0.00000 -0.03140 -0.03162 2.87522 R5 2.37803 -0.08168 0.00000 -0.06782 -0.06782 2.31021 R6 2.88574 -0.00191 0.00000 -0.00049 -0.00065 2.88509 R7 2.02201 0.03681 0.00000 0.05953 0.05953 2.08153 R8 2.85758 0.01853 0.00000 0.05030 0.04947 2.90705 R9 2.85721 0.02183 0.00000 0.04820 0.04809 2.90530 R10 2.02201 0.03511 0.00000 0.05679 0.05679 2.07880 R11 2.92627 -0.00050 0.00000 -0.00211 -0.00222 2.92405 R12 2.02201 0.03280 0.00000 0.05305 0.05305 2.07506 R13 2.93680 -0.00286 0.00000 -0.01027 -0.01011 2.92668 R14 2.90861 -0.01655 0.00000 -0.03489 -0.03478 2.87383 R15 2.02201 0.03303 0.00000 0.05342 0.05342 2.07542 R16 2.87107 0.01820 0.00000 0.03663 0.03665 2.90772 R17 2.91697 -0.01836 0.00000 -0.03925 -0.03924 2.87772 R18 2.02201 0.03240 0.00000 0.05240 0.05240 2.07440 R19 2.02201 0.03541 0.00000 0.05727 0.05727 2.07928 R20 2.95872 -0.01119 0.00000 -0.02876 -0.02859 2.93013 R21 2.02201 0.03723 0.00000 0.06021 0.06021 2.08221 R22 2.02201 0.03337 0.00000 0.05397 0.05397 2.07598 R23 2.02201 0.01627 0.00000 0.02631 0.02631 2.04832 R24 2.54376 0.00558 0.00000 0.00433 0.00447 2.54823 R25 2.02201 0.01571 0.00000 0.02541 0.02541 2.04741 A1 1.79153 0.02734 0.00000 0.05528 0.05597 1.84750 A2 2.16326 -0.02465 0.00000 -0.05532 -0.05530 2.10796 A3 1.95672 -0.00380 0.00000 -0.00703 -0.00774 1.94898 A4 2.16320 0.02843 0.00000 0.06222 0.06208 2.22528 A5 2.16697 -0.02673 0.00000 -0.06319 -0.06311 2.10386 A6 1.94883 -0.00588 0.00000 -0.00497 -0.00513 1.94370 A7 2.16737 0.03260 0.00000 0.06816 0.06824 2.23561 A8 1.91451 -0.00295 0.00000 -0.01606 -0.01614 1.89837 A9 1.82420 -0.01218 0.00000 -0.02856 -0.02882 1.79539 A10 1.92233 0.01268 0.00000 0.03403 0.03439 1.95673 A11 1.91341 0.00653 0.00000 0.01868 0.01861 1.93202 A12 1.98602 -0.00010 0.00000 0.00226 0.00233 1.98836 A13 1.89629 -0.00500 0.00000 -0.01283 -0.01283 1.88346 A14 1.74314 -0.00188 0.00000 0.01217 0.01145 1.75459 A15 1.97068 -0.00130 0.00000 -0.01004 -0.00996 1.96073 A16 2.02626 0.00162 0.00000 -0.01267 -0.01207 2.01419 A17 1.99723 0.00243 0.00000 0.00113 0.00114 1.99837 A18 1.90678 -0.00035 0.00000 0.00202 0.00214 1.90892 A19 1.82567 -0.00031 0.00000 0.00705 0.00693 1.83259 A20 1.98101 -0.00006 0.00000 0.00066 0.00073 1.98174 A21 1.86627 -0.00285 0.00000 -0.01131 -0.01151 1.85477 A22 1.76962 0.00370 0.00000 0.02050 0.02036 1.78998 A23 1.91981 0.00241 0.00000 0.00423 0.00434 1.92415 A24 1.94497 0.00156 0.00000 0.00513 0.00505 1.95002 A25 1.97772 -0.00507 0.00000 -0.01947 -0.01941 1.95831 A26 1.91120 -0.00254 0.00000 -0.00386 -0.00372 1.90749 A27 1.89133 -0.00441 0.00000 -0.01626 -0.01631 1.87502 A28 1.97333 0.00435 0.00000 0.00164 0.00147 1.97480 A29 1.98091 0.00474 0.00000 0.01060 0.01063 1.99154 A30 1.94781 0.00061 0.00000 0.00154 0.00158 1.94939 A31 1.75561 -0.00255 0.00000 0.00691 0.00680 1.76241 A32 1.99711 -0.00481 0.00000 -0.01981 -0.01981 1.97730 A33 1.83055 0.00114 0.00000 0.01037 0.01052 1.84107 A34 1.89732 0.00589 0.00000 0.01676 0.01658 1.91390 A35 1.91246 0.00083 0.00000 -0.00034 -0.00034 1.91211 A36 1.87318 0.00005 0.00000 0.00951 0.00968 1.88286 A37 1.95497 -0.00323 0.00000 -0.01767 -0.01769 1.93728 A38 1.86038 0.00060 0.00000 0.00417 0.00392 1.86430 A39 1.83757 0.00418 0.00000 0.01918 0.01931 1.85688 A40 2.01105 -0.00214 0.00000 -0.00906 -0.00905 2.00200 A41 1.95651 -0.00765 0.00000 -0.02757 -0.02758 1.92892 A42 1.89251 0.00508 0.00000 0.01531 0.01552 1.90803 A43 1.90670 -0.00064 0.00000 -0.00382 -0.00380 1.90290 A44 2.15593 -0.00988 0.00000 -0.03089 -0.03086 2.12507 A45 1.97397 0.00367 0.00000 0.01191 0.01161 1.98558 A46 2.15267 0.00609 0.00000 0.01816 0.01815 2.17082 A47 1.97988 0.00372 0.00000 0.01155 0.01108 1.99096 A48 2.15279 -0.00983 0.00000 -0.03048 -0.03043 2.12236 A49 2.15002 0.00598 0.00000 0.01805 0.01807 2.16809 D1 2.79467 -0.00268 0.00000 -0.00836 -0.00566 2.78901 D2 -0.34363 0.00343 0.00000 0.03446 0.03472 -0.30892 D3 -3.13721 -0.00407 0.00000 -0.01494 -0.01507 3.13090 D4 0.00952 -0.00308 0.00000 -0.01517 -0.01478 -0.00526 D5 0.53113 -0.00822 0.00000 -0.04963 -0.04961 0.48152 D6 2.65980 -0.00710 0.00000 -0.04561 -0.04606 2.61374 D7 -1.51530 -0.00732 0.00000 -0.05418 -0.05401 -1.56931 D8 -2.60717 -0.00199 0.00000 -0.00655 -0.00562 -2.61279 D9 -0.47851 -0.00087 0.00000 -0.00253 -0.00206 -0.48057 D10 1.62958 -0.00109 0.00000 -0.01110 -0.01001 1.61957 D11 -1.73173 -0.00227 0.00000 -0.01795 -0.01861 -1.75034 D12 0.31850 -0.00263 0.00000 -0.01923 -0.01947 0.29903 D13 2.35251 -0.00902 0.00000 -0.03350 -0.03444 2.31807 D14 1.41500 -0.00107 0.00000 -0.01772 -0.01780 1.39719 D15 -2.81795 -0.00143 0.00000 -0.01900 -0.01867 -2.83662 D16 -0.78394 -0.00783 0.00000 -0.03327 -0.03364 -0.81758 D17 -0.47461 0.00696 0.00000 0.03871 0.03877 -0.43584 D18 -2.58423 0.00856 0.00000 0.04247 0.04287 -2.54135 D19 1.65918 0.00768 0.00000 0.03148 0.03191 1.69110 D20 1.57638 0.00010 0.00000 0.01361 0.01319 1.58957 D21 -0.53323 0.00170 0.00000 0.01737 0.01729 -0.51594 D22 -2.57301 0.00082 0.00000 0.00637 0.00633 -2.56668 D23 -2.52658 0.00094 0.00000 0.02017 0.01970 -2.50688 D24 1.64699 0.00254 0.00000 0.02393 0.02380 1.67079 D25 -0.39278 0.00166 0.00000 0.01293 0.01284 -0.37994 D26 1.37812 0.00684 0.00000 0.01084 0.01129 1.38941 D27 -2.78487 0.00785 0.00000 0.00869 0.00921 -2.77566 D28 -0.70958 0.00274 0.00000 -0.00819 -0.00790 -0.71748 D29 -0.77979 0.00099 0.00000 0.00399 0.00379 -0.77600 D30 1.34040 0.00200 0.00000 0.00184 0.00170 1.34211 D31 -2.86750 -0.00311 0.00000 -0.01504 -0.01540 -2.88290 D32 -2.91661 -0.00366 0.00000 -0.01214 -0.01226 -2.92887 D33 -0.79642 -0.00266 0.00000 -0.01428 -0.01434 -0.81076 D34 1.27886 -0.00777 0.00000 -0.03116 -0.03145 1.24742 D35 -0.87469 -0.00045 0.00000 0.00603 0.00563 -0.86906 D36 -3.04382 -0.00181 0.00000 0.00601 0.00540 -3.03843 D37 1.30908 0.00158 0.00000 0.00628 0.00591 1.31499 D38 -2.82807 0.00121 0.00000 -0.00331 -0.00318 -2.83124 D39 1.28598 -0.00015 0.00000 -0.00333 -0.00341 1.28257 D40 -0.64430 0.00324 0.00000 -0.00306 -0.00289 -0.64720 D41 1.30944 -0.00130 0.00000 -0.00987 -0.00979 1.29965 D42 -0.85970 -0.00266 0.00000 -0.00988 -0.01002 -0.86972 D43 -2.78998 0.00073 0.00000 -0.00961 -0.00950 -2.79949 D44 -2.89871 0.00310 0.00000 0.01540 0.01530 -2.88341 D45 -0.80263 0.00215 0.00000 0.01071 0.01064 -0.79199 D46 1.29110 0.00195 0.00000 0.00412 0.00418 1.29528 D47 -0.74029 0.00267 0.00000 0.01154 0.01147 -0.72882 D48 1.35579 0.00172 0.00000 0.00686 0.00681 1.36259 D49 -2.83367 0.00151 0.00000 0.00026 0.00034 -2.83332 D50 1.44969 0.00281 0.00000 0.00699 0.00698 1.45667 D51 -2.73742 0.00186 0.00000 0.00231 0.00232 -2.73510 D52 -0.64368 0.00166 0.00000 -0.00429 -0.00414 -0.64783 D53 1.95017 0.00458 0.00000 0.02086 0.02133 1.97150 D54 -1.15496 0.00789 0.00000 0.04484 0.04510 -1.10985 D55 -0.16300 0.00177 0.00000 0.00577 0.00588 -0.15712 D56 3.01506 0.00508 0.00000 0.02975 0.02966 3.04471 D57 -2.33944 0.00124 0.00000 0.01114 0.01110 -2.32834 D58 0.83862 0.00455 0.00000 0.03512 0.03487 0.87349 D59 -0.77277 -0.00773 0.00000 -0.02544 -0.02543 -0.79820 D60 -2.85381 -0.00130 0.00000 -0.00526 -0.00515 -2.85896 D61 1.32749 -0.00218 0.00000 -0.00865 -0.00858 1.31891 D62 -2.89974 -0.00445 0.00000 -0.01585 -0.01593 -2.91567 D63 1.30241 0.00197 0.00000 0.00433 0.00434 1.30675 D64 -0.79947 0.00109 0.00000 0.00094 0.00092 -0.79855 D65 1.30095 -0.00581 0.00000 -0.02671 -0.02700 1.27395 D66 -0.78009 0.00061 0.00000 -0.00652 -0.00672 -0.78682 D67 -2.88197 -0.00026 0.00000 -0.00991 -0.01015 -2.89213 D68 0.82228 0.00532 0.00000 0.03959 0.03914 0.86142 D69 -2.35225 0.00108 0.00000 0.01065 0.01069 -2.34156 D70 2.98610 0.00574 0.00000 0.03692 0.03656 3.02266 D71 -0.18842 0.00150 0.00000 0.00798 0.00810 -0.18032 D72 -1.19077 0.01010 0.00000 0.05393 0.05368 -1.13709 D73 1.91789 0.00585 0.00000 0.02499 0.02522 1.94312 D74 -0.41308 0.00106 0.00000 0.01023 0.01039 -0.40269 D75 1.58882 0.00248 0.00000 0.02140 0.02145 1.61026 D76 -2.58800 0.00027 0.00000 0.00957 0.00962 -2.57838 D77 -2.58185 0.00332 0.00000 0.01825 0.01830 -2.56356 D78 -0.57996 0.00474 0.00000 0.02943 0.02935 -0.55060 D79 1.52641 0.00253 0.00000 0.01759 0.01753 1.54394 D80 1.60153 0.00420 0.00000 0.02305 0.02307 1.62459 D81 -2.67976 0.00562 0.00000 0.03422 0.03412 -2.64564 D82 -0.57339 0.00341 0.00000 0.02239 0.02230 -0.55110 D83 0.11593 -0.00568 0.00000 -0.04920 -0.04972 0.06621 D84 -2.99279 -0.00111 0.00000 -0.01927 -0.01936 -3.01215 D85 -2.98927 -0.00200 0.00000 -0.02410 -0.02404 -3.01332 D86 0.18519 0.00258 0.00000 0.00584 0.00632 0.19151 Item Value Threshold Converged? Maximum Force 0.085109 0.000450 NO RMS Force 0.015293 0.000300 NO Maximum Displacement 0.243157 0.001800 NO RMS Displacement 0.040545 0.001200 NO Predicted change in Energy=-4.309595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.613255 -2.505994 -0.299775 2 6 0 -0.258304 -2.190792 -0.066768 3 6 0 -2.253139 -1.278660 -0.571904 4 8 0 -3.448490 -1.244149 -0.825837 5 8 0 0.467192 -2.962545 0.540609 6 6 0 -1.270282 -0.112261 -0.505654 7 1 0 -1.383754 0.391999 0.467048 8 6 0 0.097127 -0.810720 -0.599718 9 1 0 0.896002 -0.330007 -0.015915 10 6 0 -1.405339 0.827711 -1.714732 11 1 0 -2.247023 1.528276 -1.633848 12 6 0 0.593327 -0.772457 -2.064839 13 1 0 1.383665 -1.522988 -2.199965 14 6 0 -0.068991 1.604441 -1.811892 15 1 0 -0.124674 2.483778 -2.466620 16 1 0 0.160296 1.924255 -0.784362 17 6 0 1.038667 0.669859 -2.363139 18 1 0 1.104852 0.754341 -3.459760 19 1 0 2.004825 0.952378 -1.923189 20 6 0 -1.590591 -0.143913 -2.869873 21 1 0 -2.523309 -0.206781 -3.418487 22 6 0 -0.527392 -0.945996 -3.081144 23 1 0 -0.429176 -1.617847 -3.925432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410509 0.000000 3 C 1.410621 2.250891 0.000000 4 O 2.288467 3.413151 1.222513 0.000000 5 O 2.289748 1.221006 3.387234 4.489167 0.000000 6 C 2.426926 2.353085 1.526723 2.475536 3.498228 7 H 3.006501 2.867474 2.150896 2.934564 3.832021 8 C 2.426794 1.521501 2.396558 3.579160 2.463260 9 H 3.333447 2.190326 3.335589 4.512897 2.724675 10 C 3.627523 3.625305 2.541972 3.042565 4.791553 11 H 4.296131 4.499134 3.001109 3.127738 5.680026 12 C 3.315057 2.594077 3.253838 4.253693 3.405989 13 H 3.682194 2.773545 3.992070 5.031471 3.228467 14 C 4.644020 4.181518 3.823656 4.528552 5.165183 15 H 5.639939 5.256306 4.719772 5.257124 6.249494 16 H 4.796605 4.198069 4.016027 4.802483 5.072529 17 C 4.623441 3.890859 4.223889 5.114812 4.685371 18 H 5.291823 4.695146 4.873285 5.627116 5.497709 19 H 5.261779 4.295063 4.993371 5.980598 4.874550 20 C 3.490751 3.717808 2.647127 2.973280 4.879605 21 H 3.980068 4.505614 3.053678 2.941756 5.675542 22 C 3.368784 3.272367 3.063520 3.702448 4.262953 23 H 3.916151 3.904708 3.832497 4.343201 4.749443 6 7 8 9 10 6 C 0.000000 7 H 1.101501 0.000000 8 C 1.538343 2.185756 0.000000 9 H 2.231601 2.439638 1.100051 0.000000 10 C 1.537419 2.224966 2.486989 3.085849 0.000000 11 H 2.217703 2.539709 3.469202 3.993686 1.098073 12 C 2.517926 3.416908 1.547339 2.117892 2.584140 13 H 3.450257 4.294036 2.173315 2.535960 3.679644 14 C 2.469094 2.896927 2.707390 2.810486 1.548734 15 H 3.449235 3.816704 3.793183 3.868478 2.224409 16 H 2.504323 2.509568 2.741929 2.492684 2.125844 17 C 3.064834 3.735678 2.487623 2.555298 2.533479 18 H 3.888316 4.663076 3.412443 3.616559 3.058033 19 H 3.724136 4.184463 2.915373 2.551802 3.418803 20 C 2.386028 3.386004 2.906308 3.789835 1.520764 21 H 3.172319 4.093226 3.895752 4.825388 2.285347 22 C 2.807160 3.887577 2.562381 3.435276 2.404976 23 H 3.830029 4.923878 3.462488 4.324228 3.438145 11 12 13 14 15 11 H 0.000000 12 C 3.680586 0.000000 13 H 4.776253 1.098267 0.000000 14 C 2.186624 2.480381 3.470104 0.000000 15 H 2.472015 3.358574 4.289565 1.097726 0.000000 16 H 2.583333 3.016520 3.922251 1.100305 1.795624 17 C 3.473399 1.538697 2.225810 1.550555 2.157399 18 H 3.894611 2.130393 2.617451 2.194549 2.342865 19 H 4.300417 2.233260 2.567077 2.176760 2.678670 20 C 2.180568 2.410942 3.346165 2.547809 3.035833 21 H 2.504335 3.444672 4.299028 3.447513 3.728083 22 C 3.342726 1.522826 2.182094 2.885457 3.507587 23 H 4.295813 2.285169 2.504521 3.870391 4.363964 16 17 18 19 20 16 H 0.000000 17 C 2.199450 0.000000 18 H 3.068980 1.101860 0.000000 19 H 2.375660 1.098560 1.791709 0.000000 20 C 3.419398 2.798571 2.901765 3.876220 0.000000 21 H 4.322229 3.817057 3.753533 4.907500 1.083924 22 C 3.739848 2.362003 2.387198 3.369986 1.348467 23 H 4.770774 3.135111 2.863104 4.066865 2.153037 21 22 23 21 H 0.000000 22 C 2.154976 0.000000 23 H 2.575556 1.083445 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 8 0 2.157412 0.222261 0.312313 2 6 0 1.653659 -1.034434 -0.083271 3 6 0 1.251351 1.177432 -0.194199 4 8 0 1.429279 2.370149 0.006566 5 8 0 2.379730 -2.015448 -0.119171 6 6 0 0.110846 0.511050 -0.959748 7 1 0 0.318892 0.582909 -2.039034 8 6 0 0.189119 -0.950795 -0.487118 9 1 0 -0.076109 -1.693095 -1.254423 10 6 0 -1.263006 1.067208 -0.551242 11 1 0 -1.504585 2.029160 -1.022467 12 6 0 -0.828701 -1.175707 0.656437 13 1 0 -0.565137 -2.091853 1.201782 14 6 0 -2.303673 -0.005204 -0.958082 15 1 0 -3.335482 0.369460 -0.958656 16 1 0 -2.023733 -0.314909 -1.976113 17 6 0 -2.232083 -1.201315 0.026000 18 1 0 -2.947068 -1.064292 0.853113 19 1 0 -2.477818 -2.128218 -0.510004 20 6 0 -1.131655 1.197004 0.958269 21 1 0 -1.125953 2.163236 1.449446 22 6 0 -0.952541 0.019942 1.591363 23 1 0 -0.954265 -0.099188 2.668237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056662 0.8992791 0.6762859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0457471378 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.009298 0.000881 0.013211 Ang= -1.85 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) = -0.132696619739 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005741038 0.017987662 0.007189817 2 6 0.015346863 -0.001583319 -0.008188561 3 6 -0.006956555 0.008407556 -0.001561607 4 8 0.007679268 -0.014781330 0.006052262 5 8 -0.013709513 -0.006487773 -0.004263459 6 6 0.000628552 -0.001027173 -0.006284291 7 1 -0.002819552 0.008651526 0.007806992 8 6 -0.011375957 -0.010301531 -0.015041660 9 1 0.005506313 0.003061720 0.013641413 10 6 0.005475779 -0.014758011 -0.010218269 11 1 -0.009740188 0.005768000 0.003218155 12 6 -0.012789238 0.003964458 -0.009979190 13 1 0.010158541 -0.005989884 -0.002520332 14 6 -0.000324816 -0.027326302 -0.013737135 15 1 -0.006236735 0.009506026 -0.006423448 16 1 0.007425977 0.007083496 0.010191448 17 6 -0.018625805 0.005688679 0.019841052 18 1 0.003980591 0.006213605 -0.012086272 19 1 0.009970854 -0.001608465 0.005921754 20 6 0.019050251 0.008723578 0.002184402 21 1 -0.005635574 0.005477422 -0.003466367 22 6 -0.005485115 0.001424313 0.019066920 23 1 0.002735021 -0.008094253 -0.001343625 ------------------------------------------------------------------- Cartesian Forces: Max 0.027326302 RMS 0.009778856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019465646 RMS 0.005060813 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-02 DEPred=-4.31D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0913D+00 Trust test= 9.42D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00490 0.00531 0.00736 0.00828 Eigenvalues --- 0.00905 0.01368 0.01644 0.02140 0.02744 Eigenvalues --- 0.03212 0.03812 0.04216 0.04351 0.04477 Eigenvalues --- 0.04969 0.05044 0.05189 0.05278 0.05433 Eigenvalues --- 0.05837 0.06537 0.06936 0.07311 0.07628 Eigenvalues --- 0.07789 0.08325 0.08881 0.09399 0.11049 Eigenvalues --- 0.12076 0.15738 0.15966 0.15992 0.18072 Eigenvalues --- 0.21184 0.22064 0.24237 0.24832 0.24989 Eigenvalues --- 0.25608 0.26231 0.26775 0.27793 0.28021 Eigenvalues --- 0.29045 0.29264 0.29883 0.36055 0.36702 Eigenvalues --- 0.37148 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39281 Eigenvalues --- 0.50145 0.80186 0.92756 RFO step: Lambda=-1.49448589D-02 EMin= 4.04642533D-03 Quartic linear search produced a step of 0.51365. Iteration 1 RMS(Cart)= 0.06608109 RMS(Int)= 0.00348599 Iteration 2 RMS(Cart)= 0.00381724 RMS(Int)= 0.00135407 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00135403 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66548 -0.01294 -0.04498 0.01595 -0.02790 2.63758 R2 2.66569 -0.01124 -0.04017 0.01352 -0.02486 2.64083 R3 2.30737 -0.00617 -0.03630 0.03639 0.00010 2.30746 R4 2.87522 -0.00311 -0.01624 0.00977 -0.00773 2.86749 R5 2.31021 -0.00918 -0.03483 0.02904 -0.00579 2.30442 R6 2.88509 -0.00070 -0.00033 -0.00445 -0.00478 2.88031 R7 2.08153 0.01115 0.03058 -0.00200 0.02858 2.11011 R8 2.90705 0.00678 0.02541 0.00624 0.02863 2.93567 R9 2.90530 -0.00107 0.02470 -0.03132 -0.00675 2.89855 R10 2.07880 0.01258 0.02917 0.00548 0.03465 2.11345 R11 2.92405 -0.00383 -0.00114 -0.01978 -0.02175 2.90229 R12 2.07506 0.01138 0.02725 0.00373 0.03098 2.10604 R13 2.92668 -0.00431 -0.00519 -0.02233 -0.02675 2.89994 R14 2.87383 -0.00964 -0.01787 -0.02212 -0.03928 2.83455 R15 2.07542 0.01171 0.02744 0.00472 0.03215 2.10758 R16 2.90772 0.00181 0.01882 -0.01368 0.00504 2.91275 R17 2.87772 -0.00946 -0.02016 -0.01996 -0.04020 2.83753 R18 2.07440 0.01176 0.02691 0.00566 0.03257 2.10698 R19 2.07928 0.01312 0.02942 0.00720 0.03662 2.11590 R20 2.93013 -0.00976 -0.01469 -0.03516 -0.04915 2.88097 R21 2.08221 0.01274 0.03092 0.00357 0.03450 2.11671 R22 2.07598 0.01073 0.02772 0.00055 0.02827 2.10425 R23 2.04832 0.00629 0.01352 0.00428 0.01780 2.06612 R24 2.54823 -0.00125 0.00230 -0.00929 -0.00626 2.54197 R25 2.04741 0.00631 0.01305 0.00507 0.01812 2.06553 A1 1.84750 0.01291 0.02875 0.03846 0.06579 1.91330 A2 2.10796 -0.01382 -0.02840 -0.03724 -0.06333 2.04464 A3 1.94898 -0.00548 -0.00398 -0.01551 -0.02499 1.92399 A4 2.22528 0.01915 0.03189 0.05095 0.08405 2.30933 A5 2.10386 -0.01504 -0.03242 -0.03614 -0.06786 2.03600 A6 1.94370 -0.00443 -0.00264 -0.01288 -0.01739 1.92631 A7 2.23561 0.01947 0.03505 0.04923 0.08482 2.32042 A8 1.89837 -0.00095 -0.00829 -0.01033 -0.01973 1.87864 A9 1.79539 -0.00282 -0.01480 0.01430 -0.00221 1.79317 A10 1.95673 0.00315 0.01767 0.00556 0.02643 1.98315 A11 1.93202 0.00211 0.00956 0.00845 0.01855 1.95057 A12 1.98836 -0.00021 0.00120 -0.01948 -0.01790 1.97046 A13 1.88346 -0.00147 -0.00659 0.00544 -0.00248 1.88098 A14 1.75459 0.00219 0.00588 0.03731 0.04063 1.79522 A15 1.96073 -0.00166 -0.00511 -0.01232 -0.01615 1.94457 A16 2.01419 -0.00102 -0.00620 -0.02623 -0.03106 1.98313 A17 1.99837 -0.00030 0.00058 -0.02237 -0.02185 1.97652 A18 1.90892 -0.00099 0.00110 -0.00047 0.00112 1.91004 A19 1.83259 0.00162 0.00356 0.02116 0.02458 1.85718 A20 1.98174 -0.00120 0.00038 -0.01960 -0.01917 1.96257 A21 1.85477 -0.00123 -0.00591 -0.00617 -0.01269 1.84208 A22 1.78998 0.00214 0.01046 0.02855 0.03888 1.82886 A23 1.92415 0.00116 0.00223 -0.00094 0.00143 1.92558 A24 1.95002 0.00116 0.00259 0.00980 0.01279 1.96280 A25 1.95831 -0.00222 -0.00997 -0.01153 -0.02177 1.93653 A26 1.90749 -0.00040 -0.00191 0.00118 -0.00035 1.90714 A27 1.87502 -0.00248 -0.00838 -0.00986 -0.01807 1.85696 A28 1.97480 0.00049 0.00075 -0.02500 -0.02538 1.94942 A29 1.99154 0.00100 0.00546 -0.01721 -0.01192 1.97962 A30 1.94939 0.00056 0.00081 0.00754 0.00895 1.95834 A31 1.76241 0.00084 0.00349 0.04365 0.04660 1.80901 A32 1.97730 -0.00323 -0.01018 -0.02460 -0.03482 1.94247 A33 1.84107 0.00131 0.00541 0.02187 0.02775 1.86882 A34 1.91390 0.00294 0.00852 0.00715 0.01486 1.92876 A35 1.91211 -0.00037 -0.00018 -0.01727 -0.01726 1.89485 A36 1.88286 0.00147 0.00497 0.02880 0.03434 1.91719 A37 1.93728 -0.00225 -0.00909 -0.01757 -0.02661 1.91067 A38 1.86430 0.00041 0.00201 0.01051 0.01118 1.87548 A39 1.85688 0.00185 0.00992 0.01492 0.02539 1.88227 A40 2.00200 -0.00192 -0.00465 -0.02853 -0.03293 1.96907 A41 1.92892 -0.00319 -0.01417 -0.00441 -0.01877 1.91015 A42 1.90803 0.00330 0.00797 0.01870 0.02772 1.93575 A43 1.90290 -0.00067 -0.00195 -0.01100 -0.01294 1.88996 A44 2.12507 -0.00512 -0.01585 -0.01651 -0.03159 2.09348 A45 1.98558 0.00152 0.00596 0.00356 0.00744 1.99302 A46 2.17082 0.00350 0.00932 0.01180 0.02176 2.19258 A47 1.99096 0.00119 0.00569 -0.00073 0.00209 1.99305 A48 2.12236 -0.00495 -0.01563 -0.01468 -0.02933 2.09302 A49 2.16809 0.00358 0.00928 0.01387 0.02405 2.19214 D1 2.78901 0.00075 -0.00291 0.07593 0.08098 2.87000 D2 -0.30892 0.00364 0.01783 0.11550 0.13344 -0.17547 D3 3.13090 -0.00179 -0.00774 -0.01313 -0.02516 3.10574 D4 -0.00526 -0.00125 -0.00759 -0.05043 -0.05844 -0.06371 D5 0.48152 -0.00577 -0.02548 -0.12861 -0.15192 0.32960 D6 2.61374 -0.00559 -0.02366 -0.13847 -0.16134 2.45239 D7 -1.56931 -0.00550 -0.02774 -0.13965 -0.16390 -1.73322 D8 -2.61279 -0.00155 -0.00288 -0.08286 -0.08345 -2.69624 D9 -0.48057 -0.00137 -0.00106 -0.09271 -0.09288 -0.57345 D10 1.61957 -0.00129 -0.00514 -0.09389 -0.09544 1.52413 D11 -1.75034 -0.00264 -0.00956 -0.03792 -0.04807 -1.79841 D12 0.29903 -0.00206 -0.01000 -0.02559 -0.03654 0.26249 D13 2.31807 -0.00395 -0.01769 -0.00871 -0.02865 2.28942 D14 1.39719 -0.00191 -0.00914 -0.07838 -0.08803 1.30917 D15 -2.83662 -0.00133 -0.00959 -0.06605 -0.07650 -2.91312 D16 -0.81758 -0.00321 -0.01728 -0.04917 -0.06861 -0.88619 D17 -0.43584 0.00314 0.01992 0.07545 0.09706 -0.33878 D18 -2.54135 0.00388 0.02202 0.07726 0.10161 -2.43974 D19 1.69110 0.00269 0.01639 0.06493 0.08362 1.77472 D20 1.58957 0.00146 0.00677 0.07483 0.08112 1.67069 D21 -0.51594 0.00220 0.00888 0.07664 0.08568 -0.43027 D22 -2.56668 0.00102 0.00325 0.06430 0.06769 -2.49899 D23 -2.50688 0.00159 0.01012 0.05969 0.06913 -2.43775 D24 1.67079 0.00232 0.01222 0.06150 0.07368 1.74447 D25 -0.37994 0.00114 0.00659 0.04917 0.05569 -0.32425 D26 1.38941 0.00171 0.00580 -0.04473 -0.03829 1.35113 D27 -2.77566 0.00159 0.00473 -0.06205 -0.05617 -2.83183 D28 -0.71748 -0.00044 -0.00406 -0.06466 -0.06855 -0.78603 D29 -0.77600 0.00061 0.00195 -0.01989 -0.01861 -0.79462 D30 1.34211 0.00048 0.00088 -0.03721 -0.03650 1.30561 D31 -2.88290 -0.00154 -0.00791 -0.03982 -0.04888 -2.93177 D32 -2.92887 -0.00088 -0.00630 -0.02159 -0.02850 -2.95737 D33 -0.81076 -0.00101 -0.00737 -0.03892 -0.04638 -0.85714 D34 1.24742 -0.00303 -0.01615 -0.04152 -0.05876 1.18866 D35 -0.86906 0.00054 0.00289 -0.02072 -0.01967 -0.88873 D36 -3.03843 0.00115 0.00277 0.00595 0.00626 -3.03217 D37 1.31499 0.00133 0.00304 -0.02815 -0.02647 1.28852 D38 -2.83124 -0.00095 -0.00163 -0.05185 -0.05287 -2.88411 D39 1.28257 -0.00035 -0.00175 -0.02518 -0.02694 1.25564 D40 -0.64720 -0.00017 -0.00149 -0.05929 -0.05967 -0.70686 D41 1.29965 -0.00102 -0.00503 -0.03748 -0.04207 1.25758 D42 -0.86972 -0.00042 -0.00515 -0.01081 -0.01614 -0.88586 D43 -2.79949 -0.00024 -0.00488 -0.04492 -0.04887 -2.84836 D44 -2.88341 0.00294 0.00786 0.01219 0.01965 -2.86376 D45 -0.79199 0.00152 0.00547 -0.00860 -0.00346 -0.79545 D46 1.29528 0.00113 0.00214 -0.01323 -0.01100 1.28428 D47 -0.72882 0.00138 0.00589 -0.01620 -0.01062 -0.73944 D48 1.36259 -0.00004 0.00350 -0.03699 -0.03373 1.32886 D49 -2.83332 -0.00043 0.00018 -0.04162 -0.04127 -2.87459 D50 1.45667 0.00215 0.00359 -0.01261 -0.00887 1.44781 D51 -2.73510 0.00072 0.00119 -0.03341 -0.03197 -2.76707 D52 -0.64783 0.00034 -0.00213 -0.03803 -0.03951 -0.68734 D53 1.97150 0.00207 0.01096 0.04010 0.05241 2.02391 D54 -1.10985 0.00368 0.02317 0.05991 0.08401 -1.02585 D55 -0.15712 0.00160 0.00302 0.04107 0.04403 -0.11309 D56 3.04471 0.00322 0.01523 0.06089 0.07562 3.12033 D57 -2.32834 0.00087 0.00570 0.04358 0.04905 -2.27929 D58 0.87349 0.00248 0.01791 0.06340 0.08064 0.95413 D59 -0.79820 -0.00354 -0.01306 -0.03637 -0.04881 -0.84701 D60 -2.85896 -0.00098 -0.00265 -0.04392 -0.04568 -2.90465 D61 1.31891 -0.00027 -0.00441 -0.02310 -0.02680 1.29211 D62 -2.91567 -0.00190 -0.00818 -0.01981 -0.02851 -2.94418 D63 1.30675 0.00066 0.00223 -0.02736 -0.02538 1.28137 D64 -0.79855 0.00137 0.00047 -0.00655 -0.00650 -0.80506 D65 1.27395 -0.00358 -0.01387 -0.04797 -0.06319 1.21075 D66 -0.78682 -0.00102 -0.00345 -0.05551 -0.06006 -0.84688 D67 -2.89213 -0.00031 -0.00521 -0.03470 -0.04118 -2.93331 D68 0.86142 0.00396 0.02011 0.08241 0.10106 0.96248 D69 -2.34156 0.00115 0.00549 0.05624 0.06143 -2.28013 D70 3.02266 0.00424 0.01878 0.07074 0.08823 3.11090 D71 -0.18032 0.00142 0.00416 0.04457 0.04860 -0.13171 D72 -1.13709 0.00617 0.02757 0.07970 0.10719 -1.02990 D73 1.94312 0.00336 0.01296 0.05353 0.06756 2.01068 D74 -0.40269 0.00119 0.00534 0.04383 0.04960 -0.35310 D75 1.61026 0.00198 0.01102 0.06509 0.07610 1.68637 D76 -2.57838 0.00127 0.00494 0.06063 0.06569 -2.51269 D77 -2.56356 0.00238 0.00940 0.05108 0.06057 -2.50299 D78 -0.55060 0.00316 0.01508 0.07235 0.08708 -0.46353 D79 1.54394 0.00245 0.00900 0.06789 0.07666 1.62060 D80 1.62459 0.00325 0.01185 0.06455 0.07651 1.70111 D81 -2.64564 0.00403 0.01753 0.08581 0.10302 -2.54262 D82 -0.55110 0.00332 0.01145 0.08135 0.09260 -0.45849 D83 0.06621 -0.00487 -0.02554 -0.08506 -0.11155 -0.04534 D84 -3.01215 -0.00162 -0.00994 -0.05694 -0.06708 -3.07923 D85 -3.01332 -0.00286 -0.01235 -0.06351 -0.07570 -3.08902 D86 0.19151 0.00039 0.00325 -0.03538 -0.03124 0.16027 Item Value Threshold Converged? Maximum Force 0.019466 0.000450 NO RMS Force 0.005061 0.000300 NO Maximum Displacement 0.379442 0.001800 NO RMS Displacement 0.066142 0.001200 NO Predicted change in Energy=-1.688154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.617884 -2.443715 -0.223600 2 6 0 -0.241713 -2.223533 -0.147553 3 6 0 -2.271830 -1.238464 -0.493109 4 8 0 -3.482989 -1.290822 -0.625045 5 8 0 0.435730 -3.101952 0.362770 6 6 0 -1.272817 -0.087675 -0.521742 7 1 0 -1.372455 0.470877 0.439996 8 6 0 0.092592 -0.821719 -0.622617 9 1 0 0.891307 -0.356732 0.007170 10 6 0 -1.410856 0.815688 -1.753640 11 1 0 -2.271775 1.518622 -1.671542 12 6 0 0.596401 -0.766962 -2.072426 13 1 0 1.420731 -1.506601 -2.203828 14 6 0 -0.092232 1.595731 -1.841393 15 1 0 -0.187135 2.476637 -2.518256 16 1 0 0.142122 1.962424 -0.809741 17 6 0 1.033410 0.689158 -2.326463 18 1 0 1.167550 0.819594 -3.430841 19 1 0 1.994103 0.945435 -1.825141 20 6 0 -1.552057 -0.130909 -2.908608 21 1 0 -2.477717 -0.148097 -3.490207 22 6 0 -0.518371 -0.979010 -3.055782 23 1 0 -0.401881 -1.706049 -3.863594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.395746 0.000000 3 C 1.397466 2.282793 0.000000 4 O 2.229112 3.406438 1.219449 0.000000 5 O 2.234824 1.221057 3.396469 4.428582 0.000000 6 C 2.399767 2.401058 1.524192 2.518550 3.575942 7 H 2.999239 2.980543 2.145088 2.948261 4.005073 8 C 2.390776 1.517408 2.404358 3.606223 2.507627 9 H 3.271817 2.189206 3.321621 4.517376 2.805395 10 C 3.606604 3.630878 2.559249 3.163044 4.820475 11 H 4.268983 4.521882 2.998370 3.233445 5.728762 12 C 3.336572 2.555224 3.308066 4.360133 3.377599 13 H 3.746020 2.739705 4.078415 5.156122 3.178490 14 C 4.611072 4.180696 3.821148 4.616159 5.215871 15 H 5.614477 5.264486 4.716900 5.351696 6.309432 16 H 4.780716 4.255357 4.021580 4.874336 5.206621 17 C 4.611538 3.854525 4.242820 5.216609 4.686333 18 H 5.356698 4.693253 4.969427 5.826994 5.505049 19 H 5.205547 4.225581 4.974123 6.036523 4.857656 20 C 3.544385 3.703984 2.753068 3.207578 4.845648 21 H 4.084103 4.525537 3.195917 3.244310 5.662055 22 C 3.372765 3.175401 3.115963 3.846384 4.135661 23 H 3.907988 3.755317 3.882720 4.489303 4.529049 6 7 8 9 10 6 C 0.000000 7 H 1.116623 0.000000 8 C 1.553492 2.224031 0.000000 9 H 2.244007 2.448855 1.118387 0.000000 10 C 1.533849 2.220902 2.494127 3.126495 0.000000 11 H 2.213628 2.522922 3.488219 4.042290 1.114467 12 C 2.521909 3.423580 1.535828 2.140088 2.575943 13 H 3.478213 4.324594 2.175602 2.547745 3.689659 14 C 2.443177 2.847631 2.713603 2.862978 1.534580 15 H 3.426437 3.765543 3.814557 3.945730 2.200200 16 H 2.507569 2.465867 2.790865 2.570429 2.148881 17 C 3.029715 3.672755 2.463936 2.561234 2.513677 18 H 3.904021 4.642909 3.425721 3.644170 3.075906 19 H 3.665914 4.085311 2.860881 2.503829 3.408180 20 C 2.403533 3.406985 2.899627 3.810876 1.499979 21 H 3.204250 4.129313 3.909390 4.860606 2.254494 22 C 2.790165 3.879702 2.513624 3.428716 2.390197 23 H 3.813875 4.919543 3.395655 4.298349 3.439346 11 12 13 14 15 11 H 0.000000 12 C 3.689313 0.000000 13 H 4.803114 1.115282 0.000000 14 C 2.187510 2.471823 3.470574 0.000000 15 H 2.445494 3.366545 4.307004 1.114964 0.000000 16 H 2.601261 3.041429 3.951260 1.119684 1.814345 17 C 3.470040 1.541362 2.233028 1.524545 2.172923 18 H 3.925905 2.165332 2.642128 2.171586 2.326752 19 H 4.306954 2.224191 2.546495 2.185394 2.753686 20 C 2.183868 2.391575 3.350628 2.500264 2.968953 21 H 2.475461 3.441409 4.324142 3.383794 3.616722 22 C 3.350926 1.501556 2.182727 2.878476 3.512854 23 H 4.324361 2.255379 2.473159 3.884190 4.398967 16 17 18 19 20 16 H 0.000000 17 C 2.171646 0.000000 18 H 3.037718 1.120115 0.000000 19 H 2.344171 1.113523 1.810332 0.000000 20 C 3.414312 2.774174 2.927874 3.861045 0.000000 21 H 4.301483 3.792533 3.771991 4.895450 1.093344 22 C 3.759386 2.392220 2.493586 3.395658 1.345154 23 H 4.804129 3.187452 3.004873 4.114170 2.171628 21 22 23 21 H 0.000000 22 C 2.172137 0.000000 23 H 2.622161 1.093031 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 8 0 2.151846 0.155582 0.210218 2 6 0 1.590271 -1.083465 -0.102039 3 6 0 1.290054 1.177503 -0.197091 4 8 0 1.639907 2.319205 0.050247 5 8 0 2.332226 -2.052994 -0.079770 6 6 0 0.081010 0.595323 -0.919891 7 1 0 0.231982 0.755176 -2.014652 8 6 0 0.148715 -0.910232 -0.542987 9 1 0 -0.102322 -1.590201 -1.394699 10 6 0 -1.259611 1.144306 -0.415861 11 1 0 -1.474508 2.166121 -0.805413 12 6 0 -0.873459 -1.206334 0.564374 13 1 0 -0.646918 -2.199495 1.018427 14 6 0 -2.321559 0.151881 -0.908096 15 1 0 -3.344681 0.590991 -0.848533 16 1 0 -2.091132 -0.070960 -1.980913 17 6 0 -2.263866 -1.137929 -0.097357 18 1 0 -3.030713 -1.100292 0.718233 19 1 0 -2.480262 -2.021243 -0.739900 20 6 0 -1.148214 1.112855 1.079645 21 1 0 -1.170279 2.046382 1.648363 22 6 0 -0.914574 -0.109845 1.589406 23 1 0 -0.855600 -0.355198 2.652911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3157853 0.8891531 0.6691997 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 474.5752798137 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 -0.028108 -0.002942 0.015230 Ang= -3.68 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) = -0.148935487327 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002470074 -0.004931438 0.002735896 2 6 0.005320912 0.007227055 0.002875603 3 6 0.001665552 0.008192944 0.000912132 4 8 0.001369331 -0.002170396 0.001459537 5 8 -0.003871100 -0.000097587 -0.006424700 6 6 -0.000713600 -0.007859245 0.001722582 7 1 0.000920345 0.003245424 -0.000384047 8 6 -0.002514956 -0.004862603 -0.000274402 9 1 -0.002508854 -0.001284678 0.005705444 10 6 -0.002856343 -0.000988064 0.001617302 11 1 -0.002476100 -0.000366184 0.001408118 12 6 0.004730550 0.000185966 -0.002825234 13 1 0.002612911 0.001065363 -0.001657302 14 6 0.001730392 0.001658396 -0.001759418 15 1 -0.002195211 0.000919018 -0.000835836 16 1 0.001570269 0.004123365 0.000120515 17 6 -0.002090114 -0.000514739 0.000049154 18 1 0.003157762 0.001016765 -0.000388278 19 1 0.000938295 -0.002089099 0.001948329 20 6 -0.000220795 -0.002250127 -0.003362510 21 1 0.000674230 0.002554667 -0.002090500 22 6 -0.001820584 0.000043092 -0.002405996 23 1 -0.000952819 -0.002817893 0.001853612 ------------------------------------------------------------------- Cartesian Forces: Max 0.008192944 RMS 0.002898093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005715663 RMS 0.001521401 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.62D-02 DEPred=-1.69D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 8.4853D-01 2.0753D+00 Trust test= 9.62D-01 RLast= 6.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00472 0.00518 0.00733 0.00804 Eigenvalues --- 0.00940 0.01413 0.01741 0.02110 0.02802 Eigenvalues --- 0.03215 0.03760 0.04314 0.04419 0.04537 Eigenvalues --- 0.04882 0.05002 0.05061 0.05181 0.05458 Eigenvalues --- 0.05791 0.06523 0.06842 0.07427 0.07798 Eigenvalues --- 0.07923 0.08515 0.08766 0.09432 0.10848 Eigenvalues --- 0.12171 0.15637 0.15922 0.16151 0.18311 Eigenvalues --- 0.20766 0.21723 0.24412 0.24826 0.24928 Eigenvalues --- 0.26004 0.26282 0.26895 0.27912 0.28389 Eigenvalues --- 0.29288 0.29395 0.31687 0.35753 0.36837 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39279 Eigenvalues --- 0.50030 0.80271 0.92190 RFO step: Lambda=-8.30650229D-03 EMin= 3.72544254D-03 Quartic linear search produced a step of 0.34092. Iteration 1 RMS(Cart)= 0.08005819 RMS(Int)= 0.00875974 Iteration 2 RMS(Cart)= 0.00760738 RMS(Int)= 0.00095053 Iteration 3 RMS(Cart)= 0.00014161 RMS(Int)= 0.00093806 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00093806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 0.00109 -0.00951 0.01116 0.00327 2.64085 R2 2.64083 0.00135 -0.00848 0.01023 0.00330 2.64413 R3 2.30746 -0.00476 0.00003 -0.00498 -0.00495 2.30252 R4 2.86749 -0.00462 -0.00264 -0.01567 -0.01874 2.84875 R5 2.30442 -0.00142 -0.00197 0.00093 -0.00104 2.30338 R6 2.88031 -0.00358 -0.00163 -0.01387 -0.01606 2.86425 R7 2.11011 0.00121 0.00974 -0.00336 0.00639 2.11650 R8 2.93567 -0.00028 0.00976 -0.00854 -0.00172 2.93396 R9 2.89855 0.00387 -0.00230 0.01657 0.01406 2.91262 R10 2.11345 0.00089 0.01181 -0.00534 0.00647 2.11992 R11 2.90229 0.00572 -0.00742 0.02371 0.01588 2.91818 R12 2.10604 0.00179 0.01056 -0.00171 0.00885 2.11489 R13 2.89994 0.00500 -0.00912 0.02364 0.01492 2.91486 R14 2.83455 0.00435 -0.01339 0.02754 0.01440 2.84895 R15 2.10758 0.00142 0.01096 -0.00309 0.00788 2.11545 R16 2.91275 0.00077 0.00172 0.00444 0.00625 2.91901 R17 2.83753 0.00337 -0.01370 0.02240 0.00875 2.84628 R18 2.10698 0.00142 0.01111 -0.00312 0.00798 2.11496 R19 2.11590 0.00179 0.01248 -0.00283 0.00965 2.12555 R20 2.88097 0.00309 -0.01676 0.02413 0.00795 2.88893 R21 2.11671 0.00088 0.01176 -0.00546 0.00630 2.12301 R22 2.10425 0.00121 0.00964 -0.00311 0.00653 2.11078 R23 2.06612 0.00050 0.00607 -0.00249 0.00358 2.06970 R24 2.54197 0.00123 -0.00213 0.00429 0.00250 2.54447 R25 2.06553 0.00040 0.00618 -0.00282 0.00335 2.06888 A1 1.91330 -0.00263 0.02243 -0.02111 0.00080 1.91409 A2 2.04464 -0.00403 -0.02159 -0.00298 -0.02619 2.01844 A3 1.92399 0.00168 -0.00852 0.02215 0.00840 1.93239 A4 2.30933 0.00246 0.02865 -0.00427 0.02275 2.33209 A5 2.03600 -0.00329 -0.02313 -0.00230 -0.02440 2.01160 A6 1.92631 0.00111 -0.00593 0.01252 0.00407 1.93039 A7 2.32042 0.00218 0.02892 -0.00919 0.02075 2.34117 A8 1.87864 -0.00019 -0.00673 -0.00405 -0.01101 1.86763 A9 1.79317 0.00020 -0.00075 0.01536 0.01242 1.80559 A10 1.98315 0.00019 0.00901 -0.00142 0.01011 1.99326 A11 1.95057 0.00001 0.00633 -0.00650 0.00085 1.95143 A12 1.97046 -0.00029 -0.00610 -0.01162 -0.01770 1.95276 A13 1.88098 0.00012 -0.00084 0.01045 0.00804 1.88902 A14 1.79522 0.00020 0.01385 0.00170 0.01396 1.80918 A15 1.94457 -0.00067 -0.00551 -0.01325 -0.01817 1.92640 A16 1.98313 -0.00030 -0.01059 0.00018 -0.00875 1.97438 A17 1.97652 -0.00091 -0.00745 -0.01478 -0.02172 1.95480 A18 1.91004 0.00048 0.00038 0.00678 0.00613 1.91617 A19 1.85718 0.00111 0.00838 0.01818 0.02655 1.88373 A20 1.96257 -0.00056 -0.00653 -0.01089 -0.01702 1.94555 A21 1.84208 0.00035 -0.00433 0.01337 0.00828 1.85036 A22 1.82886 0.00066 0.01325 0.01595 0.02919 1.85805 A23 1.92558 0.00023 0.00049 -0.00018 0.00076 1.92634 A24 1.96280 0.00012 0.00436 -0.00344 0.00101 1.96382 A25 1.93653 -0.00080 -0.00742 -0.01353 -0.02132 1.91522 A26 1.90714 0.00072 -0.00012 0.00645 0.00674 1.91387 A27 1.85696 0.00027 -0.00616 0.01107 0.00440 1.86136 A28 1.94942 -0.00072 -0.00865 -0.00973 -0.01875 1.93067 A29 1.97962 -0.00099 -0.00406 -0.01871 -0.02237 1.95725 A30 1.95834 0.00019 0.00305 0.00257 0.00587 1.96422 A31 1.80901 0.00047 0.01589 0.00811 0.02371 1.83272 A32 1.94247 -0.00039 -0.01187 -0.00430 -0.01560 1.92687 A33 1.86882 0.00097 0.00946 0.01076 0.02085 1.88967 A34 1.92876 -0.00100 0.00507 -0.00752 -0.00438 1.92438 A35 1.89485 -0.00109 -0.00589 -0.01407 -0.02007 1.87478 A36 1.91719 0.00175 0.01171 0.00924 0.02161 1.93880 A37 1.91067 -0.00029 -0.00907 0.00586 -0.00273 1.90793 A38 1.87548 0.00085 0.00381 0.01570 0.01750 1.89298 A39 1.88227 -0.00041 0.00865 -0.00387 0.00518 1.88745 A40 1.96907 -0.00104 -0.01123 -0.01601 -0.02677 1.94230 A41 1.91015 0.00055 -0.00640 0.01014 0.00376 1.91391 A42 1.93575 0.00036 0.00945 0.00215 0.01279 1.94854 A43 1.88996 -0.00029 -0.00441 -0.00749 -0.01227 1.87769 A44 2.09348 -0.00047 -0.01077 0.00395 -0.00648 2.08700 A45 1.99302 -0.00015 0.00254 -0.00110 0.00015 1.99317 A46 2.19258 0.00061 0.00742 0.00074 0.00849 2.20106 A47 1.99305 0.00004 0.00071 -0.00121 -0.00194 1.99112 A48 2.09302 -0.00057 -0.01000 0.00437 -0.00535 2.08768 A49 2.19214 0.00057 0.00820 0.00152 0.01007 2.20221 D1 2.87000 0.00156 0.02761 0.14725 0.17472 3.04472 D2 -0.17547 0.00044 0.04549 0.01092 0.05739 -0.11808 D3 3.10574 -0.00023 -0.00858 0.00771 -0.00211 3.10363 D4 -0.06371 0.00021 -0.01992 0.03992 0.01936 -0.04434 D5 0.32960 -0.00108 -0.05179 -0.05550 -0.10702 0.22258 D6 2.45239 -0.00239 -0.05501 -0.07880 -0.13366 2.31874 D7 -1.73322 -0.00164 -0.05588 -0.06475 -0.11863 -1.85185 D8 -2.69624 -0.00193 -0.02845 -0.22016 -0.24917 -2.94541 D9 -0.57345 -0.00323 -0.03167 -0.24346 -0.27581 -0.84926 D10 1.52413 -0.00249 -0.03254 -0.22941 -0.26078 1.26334 D11 -1.79841 -0.00116 -0.01639 -0.07042 -0.08660 -1.88501 D12 0.26249 -0.00113 -0.01246 -0.07213 -0.08444 0.17805 D13 2.28942 -0.00077 -0.00977 -0.05120 -0.06231 2.22712 D14 1.30917 -0.00075 -0.03001 -0.03083 -0.06063 1.24854 D15 -2.91312 -0.00071 -0.02608 -0.03253 -0.05847 -2.97159 D16 -0.88619 -0.00036 -0.02339 -0.01160 -0.03633 -0.92252 D17 -0.33878 0.00125 0.03309 0.07461 0.10843 -0.23036 D18 -2.43974 0.00240 0.03464 0.09713 0.13265 -2.30709 D19 1.77472 0.00124 0.02851 0.07899 0.10900 1.88372 D20 1.67069 0.00114 0.02766 0.07546 0.10281 1.77350 D21 -0.43027 0.00229 0.02921 0.09798 0.12703 -0.30324 D22 -2.49899 0.00113 0.02308 0.07985 0.10338 -2.39561 D23 -2.43775 0.00087 0.02357 0.06381 0.08664 -2.35112 D24 1.74447 0.00202 0.02512 0.08633 0.11086 1.85534 D25 -0.32425 0.00086 0.01899 0.06820 0.08721 -0.23704 D26 1.35113 -0.00086 -0.01305 -0.07125 -0.08304 1.26809 D27 -2.83183 -0.00067 -0.01915 -0.06903 -0.08645 -2.91828 D28 -0.78603 -0.00112 -0.02337 -0.07125 -0.09345 -0.87948 D29 -0.79462 -0.00052 -0.00634 -0.05545 -0.06217 -0.85679 D30 1.30561 -0.00033 -0.01244 -0.05323 -0.06559 1.24002 D31 -2.93177 -0.00079 -0.01666 -0.05545 -0.07259 -3.00436 D32 -2.95737 -0.00044 -0.00971 -0.04693 -0.05719 -3.01456 D33 -0.85714 -0.00025 -0.01581 -0.04471 -0.06060 -0.91775 D34 1.18866 -0.00070 -0.02003 -0.04693 -0.06760 1.12105 D35 -0.88873 -0.00053 -0.00671 -0.04691 -0.05523 -0.94396 D36 -3.03217 0.00008 0.00213 -0.03477 -0.03478 -3.06695 D37 1.28852 -0.00027 -0.00902 -0.04575 -0.05599 1.23253 D38 -2.88411 -0.00091 -0.01802 -0.05345 -0.07129 -2.95540 D39 1.25564 -0.00030 -0.00918 -0.04131 -0.05084 1.20480 D40 -0.70686 -0.00065 -0.02034 -0.05229 -0.07204 -0.77891 D41 1.25758 -0.00077 -0.01434 -0.05057 -0.06497 1.19261 D42 -0.88586 -0.00016 -0.00550 -0.03844 -0.04452 -0.93038 D43 -2.84836 -0.00051 -0.01666 -0.04941 -0.06572 -2.91408 D44 -2.86376 0.00056 0.00670 -0.04118 -0.03503 -2.89879 D45 -0.79545 -0.00039 -0.00118 -0.05407 -0.05557 -0.85102 D46 1.28428 -0.00071 -0.00375 -0.04477 -0.04877 1.23551 D47 -0.73944 0.00023 -0.00362 -0.04626 -0.05007 -0.78951 D48 1.32886 -0.00071 -0.01150 -0.05915 -0.07060 1.25826 D49 -2.87459 -0.00104 -0.01407 -0.04984 -0.06380 -2.93839 D50 1.44781 -0.00003 -0.00302 -0.06065 -0.06340 1.38441 D51 -2.76707 -0.00097 -0.01090 -0.07354 -0.08393 -2.85100 D52 -0.68734 -0.00129 -0.01347 -0.06424 -0.07713 -0.76447 D53 2.02391 0.00087 0.01787 0.03952 0.05832 2.08223 D54 -1.02585 0.00082 0.02864 -0.00044 0.02949 -0.99636 D55 -0.11309 0.00105 0.01501 0.04436 0.05924 -0.05385 D56 3.12033 0.00100 0.02578 0.00440 0.03041 -3.13244 D57 -2.27929 0.00127 0.01672 0.05741 0.07340 -2.20590 D58 0.95413 0.00122 0.02749 0.01745 0.04457 0.99870 D59 -0.84701 0.00028 -0.01664 -0.03663 -0.05313 -0.90014 D60 -2.90465 -0.00061 -0.01557 -0.05484 -0.06992 -2.97457 D61 1.29211 0.00066 -0.00914 -0.03321 -0.04227 1.24984 D62 -2.94418 -0.00021 -0.00972 -0.04099 -0.05121 -2.99539 D63 1.28137 -0.00109 -0.00865 -0.05921 -0.06801 1.21337 D64 -0.80506 0.00018 -0.00222 -0.03757 -0.04035 -0.84540 D65 1.21075 -0.00020 -0.02154 -0.03909 -0.06131 1.14944 D66 -0.84688 -0.00108 -0.02048 -0.05731 -0.07811 -0.92499 D67 -2.93331 0.00019 -0.01404 -0.03567 -0.05045 -2.98376 D68 0.96248 0.00054 0.03445 0.00341 0.03654 0.99902 D69 -2.28013 0.00093 0.02094 0.05092 0.07096 -2.20916 D70 3.11090 0.00108 0.03008 0.00649 0.03568 -3.13661 D71 -0.13171 0.00147 0.01657 0.05400 0.07010 -0.06161 D72 -1.02990 0.00029 0.03654 -0.00957 0.02713 -1.00277 D73 2.01068 0.00068 0.02303 0.03794 0.06156 2.07223 D74 -0.35310 0.00105 0.01691 0.07128 0.08840 -0.26470 D75 1.68637 0.00133 0.02595 0.08079 0.10658 1.79295 D76 -2.51269 0.00154 0.02239 0.07933 0.10178 -2.41092 D77 -2.50299 0.00103 0.02065 0.07547 0.09639 -2.40660 D78 -0.46353 0.00131 0.02969 0.08499 0.11458 -0.34895 D79 1.62060 0.00151 0.02613 0.08352 0.10977 1.73036 D80 1.70111 0.00148 0.02608 0.08352 0.10962 1.81072 D81 -2.54262 0.00176 0.03512 0.09303 0.12780 -2.41481 D82 -0.45849 0.00196 0.03157 0.09157 0.12300 -0.33550 D83 -0.04534 -0.00111 -0.03803 0.01528 -0.02305 -0.06839 D84 -3.07923 -0.00145 -0.02287 -0.03556 -0.05902 -3.13825 D85 -3.08902 -0.00110 -0.02581 -0.02752 -0.05313 3.14104 D86 0.16027 -0.00143 -0.01065 -0.07835 -0.08910 0.07117 Item Value Threshold Converged? Maximum Force 0.005716 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.570182 0.001800 NO RMS Displacement 0.083936 0.001200 NO Predicted change in Energy=-7.080509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.658938 -2.418735 -0.171614 2 6 0 -0.271816 -2.253275 -0.209750 3 6 0 -2.286221 -1.184861 -0.376229 4 8 0 -3.504323 -1.218979 -0.404022 5 8 0 0.385035 -3.243130 0.061042 6 6 0 -1.257976 -0.079040 -0.507382 7 1 0 -1.311764 0.531194 0.430235 8 6 0 0.086515 -0.847391 -0.619174 9 1 0 0.868549 -0.428044 0.067146 10 6 0 -1.422734 0.790680 -1.769134 11 1 0 -2.310135 1.467646 -1.687043 12 6 0 0.623055 -0.754693 -2.064229 13 1 0 1.480877 -1.462217 -2.193525 14 6 0 -0.125976 1.617355 -1.888560 15 1 0 -0.260621 2.450309 -2.623844 16 1 0 0.088610 2.083298 -0.887558 17 6 0 1.042061 0.715238 -2.287267 18 1 0 1.269979 0.852260 -3.378785 19 1 0 1.968641 0.964009 -1.715253 20 6 0 -1.528533 -0.161351 -2.933306 21 1 0 -2.433930 -0.163190 -3.549582 22 6 0 -0.482501 -1.000068 -3.057270 23 1 0 -0.355618 -1.765086 -3.830086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397476 0.000000 3 C 1.399212 2.286275 0.000000 4 O 2.213339 3.399502 1.218896 0.000000 5 O 2.216210 1.218439 3.400483 4.409147 0.000000 6 C 2.397433 2.405909 1.515694 2.521154 3.610272 7 H 3.030649 3.040451 2.131853 2.926842 4.154631 8 C 2.390823 1.507494 2.408897 3.616418 2.508261 9 H 3.226151 2.169924 3.274436 4.468734 2.856315 10 C 3.592799 3.608595 2.566819 3.199261 4.784266 11 H 4.221911 4.492482 2.958817 3.207831 5.701856 12 C 3.399782 2.546692 3.390911 4.472929 3.281121 13 H 3.855060 2.762801 4.191720 5.302235 3.074995 14 C 4.646278 4.221546 3.847885 4.654232 5.261787 15 H 5.628171 5.286935 4.729619 5.377070 6.327775 16 H 4.882090 4.403998 4.072118 4.903877 5.418353 17 C 4.646845 3.854144 4.282512 5.287477 4.649185 18 H 5.437271 4.697262 5.080528 5.994431 5.421048 19 H 5.194720 4.199656 4.951210 6.036398 4.833535 20 C 3.569275 3.656945 2.856625 3.379289 4.703746 21 H 4.135065 4.494182 3.337035 3.486399 5.519892 22 C 3.423978 3.118219 3.236593 4.027288 3.937997 23 H 3.938314 3.654064 3.999127 4.685135 4.227773 6 7 8 9 10 6 C 0.000000 7 H 1.120002 0.000000 8 C 1.552584 2.226419 0.000000 9 H 2.230246 2.409510 1.121813 0.000000 10 C 1.541290 2.217402 2.506695 3.179181 0.000000 11 H 2.211532 2.521221 3.499096 4.095712 1.119152 12 C 2.533487 3.408722 1.544232 2.170191 2.580797 13 H 3.501082 4.319334 2.191082 2.560292 3.699542 14 C 2.463094 2.821817 2.780552 2.999587 1.542478 15 H 3.445538 3.757034 3.874795 4.098947 2.198955 16 H 2.575565 2.471165 2.942954 2.797607 2.175362 17 C 3.014803 3.599887 2.477381 2.623063 2.519796 18 H 3.937364 4.612713 3.450342 3.697941 3.137750 19 H 3.599717 3.943540 2.832837 2.514948 3.396229 20 C 2.442352 3.440932 2.904176 3.849655 1.507599 21 H 3.262656 4.192895 3.925311 4.904818 2.258845 22 C 2.819854 3.898093 2.508266 3.451742 2.397939 23 H 3.833714 4.933301 3.368620 4.298219 3.452275 11 12 13 14 15 11 H 0.000000 12 C 3.699279 0.000000 13 H 4.817924 1.119449 0.000000 14 C 2.198540 2.493695 3.486939 0.000000 15 H 2.458400 3.371363 4.304166 1.119189 0.000000 16 H 2.602342 3.118394 4.026740 1.124791 1.808687 17 C 3.487636 1.544671 2.223209 1.528755 2.195617 18 H 4.007232 2.174596 2.608855 2.180557 2.338040 19 H 4.308407 2.210503 2.520562 2.200980 2.829175 20 C 2.194927 2.395137 3.360964 2.494485 2.919612 21 H 2.478710 3.449827 4.341897 3.354994 3.522873 22 C 3.362644 1.506185 2.194194 2.888580 3.484564 23 H 4.343193 2.257641 2.478461 3.906810 4.385613 16 17 18 19 20 16 H 0.000000 17 C 2.177118 0.000000 18 H 3.019486 1.123447 0.000000 19 H 2.339317 1.116977 1.807749 0.000000 20 C 3.440739 2.791726 3.009573 3.870442 0.000000 21 H 4.300731 3.800998 3.844379 4.900813 1.095236 22 C 3.813261 2.420634 2.570152 3.415656 1.346475 23 H 4.864758 3.238179 3.113959 4.162050 2.179888 21 22 23 21 H 0.000000 22 C 2.179635 0.000000 23 H 2.638965 1.094805 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 8 0 2.177195 0.087110 0.148157 2 6 0 1.538361 -1.112415 -0.177379 3 6 0 1.358521 1.166650 -0.201357 4 8 0 1.801883 2.267254 0.077584 5 8 0 2.199657 -2.122923 -0.015656 6 6 0 0.088280 0.678538 -0.868864 7 1 0 0.168395 0.938555 -1.955316 8 6 0 0.126240 -0.856440 -0.638822 9 1 0 -0.086616 -1.427908 -1.580406 10 6 0 -1.207254 1.228431 -0.240547 11 1 0 -1.355464 2.309848 -0.487678 12 6 0 -0.935782 -1.254437 0.409205 13 1 0 -0.780249 -2.319368 0.717260 14 6 0 -2.356467 0.381692 -0.824996 15 1 0 -3.343041 0.869192 -0.621033 16 1 0 -2.228072 0.335722 -1.941488 17 6 0 -2.314278 -1.035134 -0.252357 18 1 0 -3.103817 -1.146593 0.539058 19 1 0 -2.513609 -1.803274 -1.038401 20 6 0 -1.099159 0.984818 1.243306 21 1 0 -1.117674 1.835030 1.933480 22 6 0 -0.908895 -0.305334 1.578424 23 1 0 -0.807150 -0.700952 2.594166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3095194 0.8814018 0.6630516 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 473.3537405678 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 -0.039012 -0.002865 0.020263 Ang= -5.05 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) = -0.155171579290 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000640570 -0.000119775 0.004144325 2 6 -0.002528501 -0.000814057 -0.007586004 3 6 0.001867109 -0.000048082 -0.002622992 4 8 -0.001589716 0.001784506 0.001210422 5 8 0.002703928 -0.001825744 0.001177372 6 6 0.000043928 -0.000740139 -0.003088804 7 1 0.001867228 0.002689535 -0.001759874 8 6 0.001734415 0.003189168 -0.001820067 9 1 -0.001969593 -0.000882832 0.001174307 10 6 0.001519086 -0.001610343 0.000539558 11 1 0.000340606 -0.002216453 0.000406002 12 6 0.000544827 0.002273866 0.001064848 13 1 -0.000829846 0.001635330 -0.000613528 14 6 0.000428577 -0.001965309 0.002167313 15 1 -0.000339546 -0.002558387 -0.000370884 16 1 -0.000745910 0.000298345 -0.002448757 17 6 -0.004380873 -0.002180306 -0.001435391 18 1 0.000943241 0.000054670 0.002054077 19 1 -0.001638624 -0.000651669 0.001529641 20 6 0.001506392 -0.000726421 0.003735702 21 1 0.001738240 0.001016604 -0.000245689 22 6 0.000290475 0.003491428 0.001193437 23 1 -0.000864876 -0.000093934 0.001594988 ------------------------------------------------------------------- Cartesian Forces: Max 0.007586004 RMS 0.001998409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005614245 RMS 0.001269336 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.24D-03 DEPred=-7.08D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 1.4270D+00 2.5640D+00 Trust test= 8.81D-01 RLast= 8.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00494 0.00617 0.00669 0.00829 Eigenvalues --- 0.00944 0.01379 0.01758 0.02071 0.02808 Eigenvalues --- 0.03180 0.03667 0.04330 0.04486 0.04569 Eigenvalues --- 0.04880 0.04947 0.05029 0.05111 0.05494 Eigenvalues --- 0.05710 0.06457 0.07046 0.07611 0.07830 Eigenvalues --- 0.08002 0.08581 0.08655 0.09436 0.10656 Eigenvalues --- 0.12260 0.15763 0.15964 0.16250 0.18459 Eigenvalues --- 0.21149 0.22076 0.24529 0.24869 0.25003 Eigenvalues --- 0.26040 0.26313 0.26908 0.27938 0.28625 Eigenvalues --- 0.29169 0.29523 0.34936 0.36486 0.36885 Eigenvalues --- 0.37218 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37778 0.39935 Eigenvalues --- 0.50611 0.80340 0.93171 RFO step: Lambda=-5.91790035D-03 EMin= 2.78974983D-03 Quartic linear search produced a step of 0.50269. Iteration 1 RMS(Cart)= 0.09547183 RMS(Int)= 0.00593776 Iteration 2 RMS(Cart)= 0.00697014 RMS(Int)= 0.00177457 Iteration 3 RMS(Cart)= 0.00005281 RMS(Int)= 0.00177381 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00177381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 0.00112 0.00164 0.00929 0.01290 2.65375 R2 2.64413 0.00127 0.00166 0.00668 0.01157 2.65570 R3 2.30252 0.00320 -0.00249 0.00483 0.00234 2.30486 R4 2.84875 0.00096 -0.00942 0.00544 -0.00584 2.84291 R5 2.30338 0.00151 -0.00052 0.00342 0.00289 2.30627 R6 2.86425 -0.00110 -0.00807 -0.00866 -0.01645 2.84779 R7 2.11650 -0.00010 0.00321 -0.00326 -0.00005 2.11645 R8 2.93396 -0.00225 -0.00086 -0.01124 -0.01686 2.91710 R9 2.91262 -0.00561 0.00707 -0.01712 -0.01032 2.90229 R10 2.11992 -0.00098 0.00325 -0.00686 -0.00361 2.11631 R11 2.91818 -0.00458 0.00798 -0.01684 -0.00960 2.90858 R12 2.11489 -0.00158 0.00445 -0.00806 -0.00361 2.11128 R13 2.91486 -0.00413 0.00750 -0.01523 -0.00723 2.90763 R14 2.84895 -0.00437 0.00724 -0.01307 -0.00578 2.84317 R15 2.11545 -0.00160 0.00396 -0.00837 -0.00442 2.11104 R16 2.91901 -0.00530 0.00314 -0.01875 -0.01527 2.90373 R17 2.84628 -0.00327 0.00440 -0.00839 -0.00377 2.84251 R18 2.11496 -0.00162 0.00401 -0.00848 -0.00446 2.11050 R19 2.12555 -0.00220 0.00485 -0.01067 -0.00582 2.11973 R20 2.88893 -0.00357 0.00400 -0.00864 -0.00343 2.88550 R21 2.12301 -0.00180 0.00317 -0.00951 -0.00635 2.11666 R22 2.11078 -0.00072 0.00328 -0.00521 -0.00193 2.10885 R23 2.06970 -0.00130 0.00180 -0.00606 -0.00427 2.06543 R24 2.54447 -0.00319 0.00125 -0.00692 -0.00535 2.53912 R25 2.06888 -0.00116 0.00168 -0.00567 -0.00399 2.06489 A1 1.91409 -0.00112 0.00040 -0.00578 -0.00910 1.90499 A2 2.01844 0.00145 -0.01317 0.00858 -0.00593 2.01251 A3 1.93239 -0.00022 0.00422 0.01286 0.00483 1.93722 A4 2.33209 -0.00119 0.01144 -0.01665 -0.00635 2.32574 A5 2.01160 0.00156 -0.01226 0.01286 0.00154 2.01315 A6 1.93039 0.00064 0.00205 0.00511 0.00188 1.93227 A7 2.34117 -0.00220 0.01043 -0.01861 -0.00723 2.33394 A8 1.86763 0.00056 -0.00553 0.00625 0.00080 1.86843 A9 1.80559 0.00046 0.00624 0.01091 0.01357 1.81916 A10 1.99326 -0.00054 0.00508 -0.00104 0.00790 2.00115 A11 1.95143 -0.00021 0.00043 -0.00858 -0.00642 1.94500 A12 1.95276 -0.00051 -0.00890 -0.01785 -0.02682 1.92594 A13 1.88902 0.00030 0.00404 0.01199 0.01324 1.90226 A14 1.80918 0.00063 0.00702 0.00899 0.01166 1.82084 A15 1.92640 0.00031 -0.00913 0.00400 -0.00436 1.92204 A16 1.97438 -0.00085 -0.00440 -0.01128 -0.01116 1.96323 A17 1.95480 -0.00055 -0.01092 -0.01141 -0.02048 1.93432 A18 1.91617 -0.00006 0.00308 0.00373 0.00461 1.92078 A19 1.88373 0.00048 0.01335 0.00537 0.01828 1.90201 A20 1.94555 -0.00009 -0.00856 -0.00465 -0.01216 1.93339 A21 1.85036 -0.00029 0.00416 -0.00157 0.00086 1.85122 A22 1.85805 0.00006 0.01467 0.00831 0.02291 1.88096 A23 1.92634 0.00048 0.00038 0.00560 0.00701 1.93336 A24 1.96382 0.00000 0.00051 -0.00267 -0.00237 1.96145 A25 1.91522 -0.00019 -0.01072 -0.00501 -0.01589 1.89933 A26 1.91387 0.00027 0.00339 0.00376 0.00830 1.92218 A27 1.86136 -0.00010 0.00221 0.00548 0.00581 1.86716 A28 1.93067 -0.00048 -0.00942 -0.01019 -0.01975 1.91092 A29 1.95725 -0.00001 -0.01125 -0.00408 -0.01420 1.94305 A30 1.96422 0.00034 0.00295 0.00047 0.00319 1.96741 A31 1.83272 -0.00006 0.01192 0.00453 0.01650 1.84922 A32 1.92687 -0.00026 -0.00784 -0.00483 -0.01151 1.91536 A33 1.88967 -0.00019 0.01048 -0.00113 0.01013 1.89980 A34 1.92438 0.00018 -0.00220 0.00159 -0.00380 1.92059 A35 1.87478 0.00021 -0.01009 0.00339 -0.00713 1.86765 A36 1.93880 -0.00024 0.01086 -0.00812 0.00364 1.94245 A37 1.90793 0.00032 -0.00137 0.00948 0.00895 1.91688 A38 1.89298 0.00042 0.00880 0.01248 0.01791 1.91089 A39 1.88745 -0.00012 0.00260 -0.00256 0.00054 1.88798 A40 1.94230 -0.00031 -0.01346 -0.00701 -0.01932 1.92299 A41 1.91391 0.00008 0.00189 0.00519 0.00777 1.92169 A42 1.94854 -0.00035 0.00643 -0.01100 -0.00332 1.94522 A43 1.87769 0.00028 -0.00617 0.00309 -0.00371 1.87398 A44 2.08700 -0.00011 -0.00326 0.00269 -0.00097 2.08603 A45 1.99317 0.00028 0.00008 0.00192 0.00081 1.99398 A46 2.20106 -0.00014 0.00427 -0.00176 0.00211 2.20317 A47 1.99112 0.00013 -0.00097 0.00247 0.00059 1.99170 A48 2.08768 0.00009 -0.00269 0.00326 0.00005 2.08772 A49 2.20221 -0.00020 0.00506 -0.00304 0.00152 2.20373 D1 3.04472 0.00013 0.08783 -0.02740 0.05922 3.10394 D2 -0.11808 0.00186 0.02885 0.16633 0.19565 0.07757 D3 3.10363 -0.00026 -0.00106 -0.01480 -0.01571 3.08793 D4 -0.04434 -0.00093 0.00973 -0.09944 -0.09014 -0.13448 D5 0.22258 -0.00180 -0.05380 -0.16070 -0.21521 0.00737 D6 2.31874 -0.00193 -0.06719 -0.16701 -0.23486 2.08388 D7 -1.85185 -0.00167 -0.05963 -0.16500 -0.22219 -2.07403 D8 -2.94541 0.00041 -0.12526 0.08109 -0.04560 -2.99102 D9 -0.84926 0.00027 -0.13865 0.07478 -0.06525 -0.91451 D10 1.26334 0.00053 -0.13109 0.07679 -0.05258 1.21076 D11 -1.88501 -0.00035 -0.04353 -0.00058 -0.04364 -1.92865 D12 0.17805 -0.00013 -0.04245 -0.00239 -0.04408 0.13397 D13 2.22712 0.00025 -0.03132 0.01843 -0.01503 2.21208 D14 1.24854 -0.00117 -0.03048 -0.10704 -0.13673 1.11181 D15 -2.97159 -0.00095 -0.02939 -0.10885 -0.13716 -3.10875 D16 -0.92252 -0.00057 -0.01826 -0.08803 -0.10812 -1.03064 D17 -0.23036 0.00109 0.05451 0.09389 0.14865 -0.08170 D18 -2.30709 0.00063 0.06668 0.08949 0.15724 -2.14985 D19 1.88372 0.00042 0.05479 0.08761 0.14452 2.02824 D20 1.77350 0.00190 0.05168 0.10335 0.15415 1.92765 D21 -0.30324 0.00144 0.06386 0.09895 0.16274 -0.14050 D22 -2.39561 0.00123 0.05197 0.09707 0.15002 -2.24559 D23 -2.35112 0.00133 0.04355 0.08349 0.12526 -2.22586 D24 1.85534 0.00086 0.05573 0.07909 0.13384 1.98918 D25 -0.23704 0.00065 0.04384 0.07721 0.12112 -0.11592 D26 1.26809 -0.00096 -0.04174 -0.07349 -0.11255 1.15554 D27 -2.91828 -0.00061 -0.04346 -0.07029 -0.11033 -3.02861 D28 -0.87948 -0.00095 -0.04698 -0.07285 -0.11727 -0.99675 D29 -0.85679 -0.00091 -0.03125 -0.06713 -0.09879 -0.95558 D30 1.24002 -0.00056 -0.03297 -0.06394 -0.09656 1.14346 D31 -3.00436 -0.00089 -0.03649 -0.06650 -0.10350 -3.10786 D32 -3.01456 -0.00051 -0.02875 -0.05286 -0.08219 -3.09675 D33 -0.91775 -0.00016 -0.03046 -0.04966 -0.07996 -0.99771 D34 1.12105 -0.00050 -0.03398 -0.05223 -0.08690 1.03415 D35 -0.94396 -0.00035 -0.02776 -0.04370 -0.07480 -1.01876 D36 -3.06695 -0.00043 -0.01749 -0.04424 -0.06593 -3.13289 D37 1.23253 -0.00006 -0.02814 -0.04754 -0.07865 1.15388 D38 -2.95540 -0.00058 -0.03584 -0.05051 -0.08549 -3.04089 D39 1.20480 -0.00066 -0.02556 -0.05104 -0.07663 1.12817 D40 -0.77891 -0.00029 -0.03622 -0.05434 -0.08935 -0.86825 D41 1.19261 -0.00018 -0.03266 -0.04219 -0.07476 1.11786 D42 -0.93038 -0.00025 -0.02238 -0.04273 -0.06589 -0.99627 D43 -2.91408 0.00011 -0.03304 -0.04602 -0.07861 -2.99269 D44 -2.89879 -0.00062 -0.01761 -0.05166 -0.07013 -2.96892 D45 -0.85102 -0.00063 -0.02793 -0.05095 -0.07932 -0.93033 D46 1.23551 -0.00026 -0.02452 -0.03917 -0.06440 1.17111 D47 -0.78951 -0.00064 -0.02517 -0.05509 -0.08035 -0.86986 D48 1.25826 -0.00065 -0.03549 -0.05439 -0.08954 1.16873 D49 -2.93839 -0.00027 -0.03207 -0.04260 -0.07463 -3.01302 D50 1.38441 -0.00044 -0.03187 -0.05811 -0.08959 1.29482 D51 -2.85100 -0.00045 -0.04219 -0.05741 -0.09878 -2.94978 D52 -0.76447 -0.00007 -0.03877 -0.04562 -0.08386 -0.84834 D53 2.08223 0.00052 0.02932 0.03105 0.06170 2.14393 D54 -0.99636 -0.00005 0.01482 -0.01490 0.00214 -0.99421 D55 -0.05385 0.00059 0.02978 0.03285 0.06270 0.00885 D56 -3.13244 0.00002 0.01529 -0.01311 0.00315 -3.12930 D57 -2.20590 0.00012 0.03690 0.03116 0.06681 -2.13908 D58 0.99870 -0.00046 0.02241 -0.01479 0.00726 1.00596 D59 -0.90014 -0.00006 -0.02671 -0.03712 -0.06328 -0.96342 D60 -2.97457 -0.00032 -0.03515 -0.04884 -0.08315 -3.05772 D61 1.24984 -0.00041 -0.02125 -0.04698 -0.06803 1.18182 D62 -2.99539 -0.00031 -0.02574 -0.04288 -0.06888 -3.06427 D63 1.21337 -0.00058 -0.03419 -0.05461 -0.08875 1.12462 D64 -0.84540 -0.00067 -0.02028 -0.05275 -0.07363 -0.91903 D65 1.14944 -0.00068 -0.03082 -0.04406 -0.07523 1.07421 D66 -0.92499 -0.00095 -0.03926 -0.05579 -0.09510 -1.02008 D67 -2.98376 -0.00104 -0.02536 -0.05393 -0.07998 -3.06373 D68 0.99902 -0.00013 0.01837 -0.01248 0.00357 1.00259 D69 -2.20916 0.00019 0.03567 0.02830 0.06219 -2.14697 D70 -3.13661 0.00011 0.01794 -0.01479 0.00206 -3.13455 D71 -0.06161 0.00044 0.03524 0.02599 0.06068 -0.00093 D72 -1.00277 0.00025 0.01364 -0.01654 -0.00258 -1.00535 D73 2.07223 0.00057 0.03094 0.02424 0.05603 2.12827 D74 -0.26470 0.00027 0.04444 0.06387 0.10860 -0.15610 D75 1.79295 0.00041 0.05358 0.07098 0.12448 1.91743 D76 -2.41092 0.00060 0.05116 0.07130 0.12283 -2.28809 D77 -2.40660 0.00064 0.04845 0.07448 0.12335 -2.28325 D78 -0.34895 0.00079 0.05760 0.08159 0.13924 -0.20971 D79 1.73036 0.00097 0.05518 0.08190 0.13759 1.86795 D80 1.81072 0.00034 0.05510 0.06928 0.12427 1.93500 D81 -2.41481 0.00048 0.06425 0.07639 0.14016 -2.27465 D82 -0.33550 0.00067 0.06183 0.07671 0.13851 -0.19699 D83 -0.06839 0.00007 -0.01159 0.03955 0.02775 -0.04064 D84 -3.13825 -0.00029 -0.02967 -0.00468 -0.03538 3.10955 D85 3.14104 -0.00055 -0.02671 -0.01013 -0.03636 3.10468 D86 0.07117 -0.00092 -0.04479 -0.05436 -0.09949 -0.02832 Item Value Threshold Converged? Maximum Force 0.005614 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.550775 0.001800 NO RMS Displacement 0.096745 0.001200 NO Predicted change in Energy=-4.813487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.704894 -2.387689 -0.072329 2 6 0 -0.330035 -2.308684 -0.347258 3 6 0 -2.286921 -1.123135 -0.264989 4 8 0 -3.496883 -1.076228 -0.112565 5 8 0 0.296338 -3.340931 -0.174804 6 6 0 -1.227137 -0.080879 -0.513124 7 1 0 -1.204736 0.585483 0.386767 8 6 0 0.079176 -0.892374 -0.646998 9 1 0 0.841238 -0.545835 0.096882 10 6 0 -1.432052 0.750359 -1.788199 11 1 0 -2.346999 1.385996 -1.704107 12 6 0 0.655921 -0.733907 -2.065181 13 1 0 1.541974 -1.401398 -2.196730 14 6 0 -0.173099 1.622719 -1.934741 15 1 0 -0.331021 2.380831 -2.739496 16 1 0 -0.010273 2.187458 -0.979338 17 6 0 1.040504 0.744551 -2.230616 18 1 0 1.380771 0.901003 -3.286239 19 1 0 1.898756 0.996073 -1.563161 20 6 0 -1.500876 -0.201872 -2.951026 21 1 0 -2.382164 -0.199646 -3.597501 22 6 0 -0.424476 -0.995918 -3.078432 23 1 0 -0.280876 -1.774047 -3.832008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404303 0.000000 3 C 1.405336 2.289475 0.000000 4 O 2.220985 3.406312 1.220428 0.000000 5 O 2.219032 1.219679 3.405874 4.418289 0.000000 6 C 2.396649 2.407368 1.506987 2.510561 3.614329 7 H 3.049701 3.111286 2.124920 2.874814 4.240910 8 C 2.397732 1.504405 2.407820 3.620445 2.503110 9 H 3.147038 2.162586 3.201500 4.375441 2.860645 10 C 3.586920 3.556473 2.561435 3.226097 4.725361 11 H 4.161213 4.422651 2.893166 3.149252 5.627596 12 C 3.504269 2.530473 3.471672 4.601704 3.240278 13 H 4.003499 2.783547 4.297615 5.462561 3.066200 14 C 4.679566 4.242719 3.846560 4.653190 5.287303 15 H 5.633834 5.264442 4.714499 5.373519 6.301570 16 H 4.962497 4.551601 4.080863 4.853802 5.595031 17 C 4.691091 3.840268 4.292283 5.328157 4.633714 18 H 5.537692 4.676169 5.164983 6.145987 5.371315 19 H 5.163208 4.167415 4.867872 5.959160 4.827513 20 C 3.620265 3.548118 2.946420 3.578464 4.559724 21 H 4.203934 4.384445 3.459413 3.762416 5.362546 22 C 3.551500 3.031763 3.376440 4.271125 3.801278 23 H 4.066888 3.525867 4.143855 4.966278 4.020379 6 7 8 9 10 6 C 0.000000 7 H 1.119975 0.000000 8 C 1.543665 2.213857 0.000000 9 H 2.206007 2.355828 1.119904 0.000000 10 C 1.535826 2.193019 2.506935 3.225136 0.000000 11 H 2.196418 2.513431 3.492101 4.140095 1.117243 12 C 2.526110 3.348863 1.539152 2.178125 2.576703 13 H 3.499468 4.262226 2.191016 2.546306 3.693480 14 C 2.456468 2.743999 2.836832 3.139905 1.538651 15 H 3.437989 3.709470 3.906491 4.240826 2.185331 16 H 2.616002 2.420601 3.099002 3.058466 2.177376 17 C 2.961976 3.452115 2.472148 2.668717 2.511832 18 H 3.931340 4.502818 3.446148 3.718863 3.190422 19 H 3.468949 3.688152 2.777851 2.500314 3.347432 20 C 2.456204 3.442163 2.877830 3.859217 1.504542 21 H 3.295690 4.228138 3.904297 4.915144 2.253618 22 C 2.839431 3.888090 2.485208 3.447786 2.393616 23 H 3.844115 4.921277 3.324346 4.266594 3.446011 11 12 13 14 15 11 H 0.000000 12 C 3.693493 0.000000 13 H 4.810026 1.117113 0.000000 14 C 2.198879 2.501594 3.486459 0.000000 15 H 2.475054 3.336217 4.255345 1.116827 0.000000 16 H 2.574474 3.187043 4.095291 1.121712 1.799563 17 C 3.487669 1.536590 2.204023 1.526942 2.194869 18 H 4.078557 2.165484 2.552267 2.182185 2.327886 19 H 4.265951 2.188491 2.505309 2.196210 2.876321 20 C 2.189076 2.391560 3.356600 2.474865 2.843177 21 H 2.469907 3.444328 4.336499 3.311457 3.406203 22 C 3.355351 1.504189 2.192884 2.868533 3.395003 23 H 4.333901 2.254142 2.477051 3.892204 4.296406 16 17 18 19 20 16 H 0.000000 17 C 2.179864 0.000000 18 H 2.985257 1.120089 0.000000 19 H 2.324788 1.115955 1.801761 0.000000 20 C 3.437782 2.805943 3.103641 3.862478 0.000000 21 H 4.263673 3.804541 3.932937 4.888206 1.092979 22 C 3.835576 2.427795 2.626863 3.414891 1.343644 23 H 4.889220 3.264021 3.196064 4.191900 2.176296 21 22 23 21 H 0.000000 22 C 2.176241 0.000000 23 H 2.636123 1.092695 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 8 0 2.223582 0.023761 0.092043 2 6 0 1.472758 -1.139020 -0.145166 3 6 0 1.422268 1.149832 -0.162574 4 8 0 1.947910 2.227410 0.065393 5 8 0 2.076123 -2.188580 0.003132 6 6 0 0.108328 0.741034 -0.776949 7 1 0 0.119916 1.091546 -1.840599 8 6 0 0.112289 -0.800212 -0.690662 9 1 0 -0.020690 -1.256162 -1.704867 10 6 0 -1.133463 1.279082 -0.050849 11 1 0 -1.190668 2.391688 -0.134921 12 6 0 -1.026185 -1.280335 0.227133 13 1 0 -0.961126 -2.385790 0.374363 14 6 0 -2.344600 0.617418 -0.731141 15 1 0 -3.287214 1.098112 -0.373770 16 1 0 -2.282819 0.798020 -1.836494 17 6 0 -2.346791 -0.883581 -0.450877 18 1 0 -3.187365 -1.144677 0.241843 19 1 0 -2.491205 -1.473392 -1.387159 20 6 0 -1.066403 0.815257 1.378842 21 1 0 -1.086004 1.552346 2.185637 22 6 0 -0.981422 -0.517924 1.523016 23 1 0 -0.894417 -1.061731 2.466778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3086600 0.8755568 0.6565721 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 472.8518177345 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998923 -0.041464 0.002723 0.020663 Ang= -5.32 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) = -0.158092995209 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002221208 0.004978700 -0.008139286 2 6 -0.005323628 -0.002136166 0.015042185 3 6 -0.001674357 -0.006969829 0.007404273 4 8 0.001798817 0.000316748 -0.002107501 5 8 0.000339834 -0.001301997 -0.004516722 6 6 -0.001712917 0.002409252 -0.003005360 7 1 0.001066524 0.002356985 0.000382701 8 6 0.003450066 0.000682014 -0.007946268 9 1 0.000847507 -0.001724097 0.001314004 10 6 -0.000011372 0.000090400 -0.000550277 11 1 -0.000809961 -0.000452287 0.000057741 12 6 -0.000532073 0.001482688 0.000360683 13 1 0.000015362 -0.000632554 -0.000423888 14 6 0.000709425 -0.000921635 0.002065846 15 1 0.000260813 -0.001023826 -0.001904031 16 1 -0.000198809 0.000013782 -0.000517622 17 6 -0.001258496 0.000626152 -0.001694480 18 1 0.000481997 0.000828609 -0.000157912 19 1 -0.000195982 0.000761631 0.001995004 20 6 0.000655061 0.002240714 0.001305387 21 1 -0.000449434 -0.000460617 -0.000086269 22 6 0.000138350 -0.001327619 0.002025208 23 1 0.000182065 0.000162952 -0.000903415 ------------------------------------------------------------------- Cartesian Forces: Max 0.015042185 RMS 0.003037529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317754 RMS 0.001036200 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.92D-03 DEPred=-4.81D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-01 DXNew= 2.4000D+00 2.8511D+00 Trust test= 6.07D-01 RLast= 9.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00512 0.00591 0.00688 0.00940 Eigenvalues --- 0.01335 0.01740 0.01934 0.02058 0.02874 Eigenvalues --- 0.03203 0.03686 0.04411 0.04510 0.04624 Eigenvalues --- 0.04861 0.04908 0.04993 0.05065 0.05513 Eigenvalues --- 0.05635 0.06371 0.07284 0.07807 0.07834 Eigenvalues --- 0.08075 0.08389 0.08747 0.09432 0.10557 Eigenvalues --- 0.12309 0.15827 0.16000 0.16309 0.18596 Eigenvalues --- 0.20871 0.22260 0.24517 0.24796 0.24936 Eigenvalues --- 0.26030 0.26353 0.26922 0.28159 0.28620 Eigenvalues --- 0.29530 0.29719 0.33752 0.36076 0.36872 Eigenvalues --- 0.37142 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37272 0.40679 Eigenvalues --- 0.50337 0.80320 0.93145 RFO step: Lambda=-3.40908976D-03 EMin= 2.57638636D-03 Quartic linear search produced a step of -0.07993. Iteration 1 RMS(Cart)= 0.05086707 RMS(Int)= 0.00229285 Iteration 2 RMS(Cart)= 0.00226618 RMS(Int)= 0.00068875 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00068874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 -0.00410 -0.00103 -0.00713 -0.00756 2.64619 R2 2.65570 -0.00432 -0.00092 -0.00626 -0.00753 2.64817 R3 2.30486 0.00064 -0.00019 0.00368 0.00349 2.30835 R4 2.84291 0.00384 0.00047 0.01199 0.01322 2.85613 R5 2.30627 -0.00203 -0.00023 -0.00095 -0.00118 2.30510 R6 2.84779 0.00279 0.00132 0.00453 0.00501 2.85280 R7 2.11645 0.00173 0.00000 0.00441 0.00442 2.12086 R8 2.91710 0.00240 0.00135 0.00184 0.00293 2.92003 R9 2.90229 -0.00082 0.00083 -0.01539 -0.01474 2.88755 R10 2.11631 0.00092 0.00029 0.00067 0.00096 2.11727 R11 2.90858 -0.00077 0.00077 -0.02045 -0.01959 2.88899 R12 2.11128 0.00041 0.00029 -0.00199 -0.00171 2.10958 R13 2.90763 -0.00041 0.00058 -0.01853 -0.01801 2.88962 R14 2.84317 -0.00177 0.00046 -0.02118 -0.02061 2.82257 R15 2.11104 0.00044 0.00035 -0.00193 -0.00158 2.10946 R16 2.90373 0.00120 0.00122 -0.01084 -0.00955 2.89418 R17 2.84251 -0.00073 0.00030 -0.01432 -0.01405 2.82846 R18 2.11050 0.00064 0.00036 -0.00159 -0.00123 2.10927 R19 2.11973 -0.00046 0.00047 -0.00512 -0.00465 2.11507 R20 2.88550 -0.00103 0.00027 -0.01698 -0.01669 2.86881 R21 2.11666 0.00041 0.00051 -0.00232 -0.00182 2.11484 R22 2.10885 0.00121 0.00015 0.00175 0.00190 2.11075 R23 2.06543 0.00041 0.00034 -0.00179 -0.00145 2.06398 R24 2.53912 0.00047 0.00043 -0.00546 -0.00493 2.53419 R25 2.06489 0.00053 0.00032 -0.00120 -0.00089 2.06401 A1 1.90499 0.00286 0.00073 0.00657 0.00809 1.91308 A2 2.01251 0.00088 0.00047 0.01287 0.00872 2.02123 A3 1.93722 -0.00046 -0.00039 0.00118 -0.00149 1.93573 A4 2.32574 0.00004 0.00051 0.00402 -0.00007 2.32567 A5 2.01315 0.00065 -0.00012 0.00843 0.00611 2.01926 A6 1.93227 0.00018 -0.00015 0.00742 0.00388 1.93615 A7 2.33394 -0.00068 0.00058 -0.00537 -0.00693 2.32701 A8 1.86843 0.00084 -0.00006 0.01568 0.01566 1.88409 A9 1.81916 -0.00123 -0.00108 0.00194 0.00072 1.81988 A10 2.00115 0.00047 -0.00063 -0.00636 -0.00690 1.99425 A11 1.94500 0.00036 0.00051 -0.00154 -0.00109 1.94391 A12 1.92594 -0.00070 0.00214 -0.01613 -0.01382 1.91212 A13 1.90226 0.00028 -0.00106 0.00744 0.00630 1.90856 A14 1.82084 -0.00115 -0.00093 -0.00114 -0.00157 1.81927 A15 1.92204 -0.00062 0.00035 -0.00603 -0.00600 1.91604 A16 1.96323 0.00178 0.00089 0.00295 0.00403 1.96726 A17 1.93432 0.00086 0.00164 0.00302 0.00470 1.93902 A18 1.92078 -0.00063 -0.00037 -0.00223 -0.00318 1.91760 A19 1.90201 -0.00023 -0.00146 0.00328 0.00197 1.90398 A20 1.93339 0.00012 0.00097 -0.00312 -0.00196 1.93143 A21 1.85122 -0.00044 -0.00007 -0.00184 -0.00218 1.84904 A22 1.88096 0.00010 -0.00183 0.00591 0.00397 1.88493 A23 1.93336 0.00059 -0.00056 0.00927 0.00881 1.94217 A24 1.96145 -0.00021 0.00019 -0.00298 -0.00280 1.95865 A25 1.89933 -0.00020 0.00127 -0.00736 -0.00600 1.89333 A26 1.92218 -0.00029 -0.00066 0.00155 0.00089 1.92307 A27 1.86716 -0.00002 -0.00046 -0.00097 -0.00140 1.86577 A28 1.91092 0.00003 0.00158 -0.01139 -0.00986 1.90106 A29 1.94305 0.00068 0.00114 0.00274 0.00392 1.94697 A30 1.96741 -0.00018 -0.00025 -0.00163 -0.00184 1.96557 A31 1.84922 -0.00021 -0.00132 0.00972 0.00823 1.85745 A32 1.91536 -0.00009 0.00092 -0.00721 -0.00612 1.90925 A33 1.89980 -0.00036 -0.00081 0.00054 -0.00024 1.89956 A34 1.92059 0.00085 0.00030 0.00465 0.00446 1.92504 A35 1.86765 0.00060 0.00057 0.00842 0.00895 1.87660 A36 1.94245 -0.00104 -0.00029 -0.01351 -0.01363 1.92882 A37 1.91688 0.00003 -0.00072 0.00743 0.00681 1.92369 A38 1.91089 -0.00026 -0.00143 0.00828 0.00648 1.91737 A39 1.88798 0.00049 -0.00004 0.00465 0.00465 1.89263 A40 1.92299 0.00043 0.00154 -0.00353 -0.00179 1.92120 A41 1.92169 -0.00050 -0.00062 -0.00055 -0.00099 1.92069 A42 1.94522 -0.00035 0.00027 -0.01347 -0.01321 1.93201 A43 1.87398 0.00022 0.00030 0.00499 0.00521 1.87919 A44 2.08603 0.00001 0.00008 -0.00123 -0.00113 2.08490 A45 1.99398 0.00039 -0.00006 0.00288 0.00268 1.99666 A46 2.20317 -0.00041 -0.00017 -0.00157 -0.00171 2.20146 A47 1.99170 0.00013 -0.00005 0.00235 0.00209 1.99379 A48 2.08772 0.00016 0.00000 -0.00012 0.00003 2.08775 A49 2.20373 -0.00029 -0.00012 -0.00212 -0.00209 2.20164 D1 3.10394 0.00114 -0.00473 0.07319 0.06904 -3.11021 D2 0.07757 -0.00234 -0.01564 -0.06138 -0.07699 0.00058 D3 3.08793 0.00028 0.00126 -0.00568 -0.00530 3.08263 D4 -0.13448 0.00185 0.00720 0.10437 0.11191 -0.02257 D5 0.00737 0.00193 0.01720 -0.00401 0.01299 0.02036 D6 2.08388 0.00198 0.01877 -0.00410 0.01467 2.09855 D7 -2.07403 0.00246 0.01776 -0.00217 0.01567 -2.05837 D8 -2.99102 -0.00247 0.00365 -0.17198 -0.16829 3.12387 D9 -0.91451 -0.00241 0.00522 -0.17207 -0.16661 -1.08113 D10 1.21076 -0.00193 0.00420 -0.17014 -0.16561 1.04515 D11 -1.92865 -0.00104 0.00349 -0.10946 -0.10612 -2.03478 D12 0.13397 -0.00085 0.00352 -0.10319 -0.09983 0.03414 D13 2.21208 -0.00108 0.00120 -0.09622 -0.09539 2.11669 D14 1.11181 0.00101 0.01093 0.02935 0.04009 1.15190 D15 -3.10875 0.00120 0.01096 0.03562 0.04639 -3.06236 D16 -1.03064 0.00098 0.00864 0.04258 0.05082 -0.97982 D17 -0.08170 -0.00051 -0.01188 0.06230 0.05030 -0.03140 D18 -2.14985 0.00045 -0.01257 0.06857 0.05595 -2.09389 D19 2.02824 0.00060 -0.01155 0.06398 0.05253 2.08077 D20 1.92765 -0.00004 -0.01232 0.08101 0.06855 1.99619 D21 -0.14050 0.00092 -0.01301 0.08728 0.07420 -0.06630 D22 -2.24559 0.00107 -0.01199 0.08269 0.07078 -2.17482 D23 -2.22586 -0.00050 -0.01001 0.06479 0.05474 -2.17113 D24 1.98918 0.00046 -0.01070 0.07107 0.06039 2.04957 D25 -0.11592 0.00061 -0.00968 0.06647 0.05696 -0.05895 D26 1.15554 0.00032 0.00900 -0.05200 -0.04277 1.11277 D27 -3.02861 0.00084 0.00882 -0.04367 -0.03457 -3.06318 D28 -0.99675 0.00043 0.00937 -0.05025 -0.04069 -1.03743 D29 -0.95558 -0.00058 0.00790 -0.05580 -0.04797 -1.00354 D30 1.14346 -0.00006 0.00772 -0.04747 -0.03976 1.10370 D31 -3.10786 -0.00047 0.00827 -0.05405 -0.04588 3.12944 D32 -3.09675 -0.00076 0.00657 -0.04836 -0.04182 -3.13857 D33 -0.99771 -0.00024 0.00639 -0.04004 -0.03362 -1.03133 D34 1.03415 -0.00064 0.00695 -0.04662 -0.03974 0.99442 D35 -1.01876 -0.00057 0.00598 -0.03968 -0.03343 -1.05219 D36 -3.13289 -0.00121 0.00527 -0.04330 -0.03784 3.11245 D37 1.15388 -0.00098 0.00629 -0.04852 -0.04186 1.11202 D38 -3.04089 0.00018 0.00683 -0.03863 -0.03190 -3.07279 D39 1.12817 -0.00046 0.00612 -0.04225 -0.03631 1.09186 D40 -0.86825 -0.00023 0.00714 -0.04747 -0.04033 -0.90858 D41 1.11786 -0.00034 0.00598 -0.04306 -0.03697 1.08088 D42 -0.99627 -0.00098 0.00527 -0.04668 -0.04138 -1.03765 D43 -2.99269 -0.00074 0.00628 -0.05190 -0.04540 -3.03809 D44 -2.96892 -0.00083 0.00561 -0.06103 -0.05556 -3.02448 D45 -0.93033 -0.00036 0.00634 -0.05466 -0.04839 -0.97873 D46 1.17111 -0.00003 0.00515 -0.04238 -0.03742 1.13369 D47 -0.86986 -0.00062 0.00642 -0.06076 -0.05435 -0.92421 D48 1.16873 -0.00015 0.00716 -0.05439 -0.04718 1.12154 D49 -3.01302 0.00018 0.00596 -0.04210 -0.03621 -3.04923 D50 1.29482 -0.00063 0.00716 -0.06338 -0.05616 1.23866 D51 -2.94978 -0.00015 0.00790 -0.05702 -0.04899 -2.99877 D52 -0.84834 0.00018 0.00670 -0.04473 -0.03802 -0.88635 D53 2.14393 0.00013 -0.00493 0.02038 0.01568 2.15961 D54 -0.99421 0.00019 -0.00017 -0.00577 -0.00577 -0.99998 D55 0.00885 0.00005 -0.00501 0.02212 0.01720 0.02605 D56 -3.12930 0.00010 -0.00025 -0.00403 -0.00425 -3.13354 D57 -2.13908 -0.00043 -0.00534 0.01756 0.01214 -2.12695 D58 1.00596 -0.00037 -0.00058 -0.00859 -0.00931 0.99665 D59 -0.96342 -0.00057 0.00506 -0.04394 -0.03866 -1.00209 D60 -3.05772 -0.00011 0.00665 -0.05089 -0.04410 -3.10182 D61 1.18182 -0.00090 0.00544 -0.05762 -0.05208 1.12974 D62 -3.06427 -0.00060 0.00551 -0.04681 -0.04116 -3.10543 D63 1.12462 -0.00014 0.00709 -0.05376 -0.04659 1.07803 D64 -0.91903 -0.00093 0.00588 -0.06049 -0.05457 -0.97360 D65 1.07421 -0.00064 0.00601 -0.05275 -0.04666 1.02755 D66 -1.02008 -0.00018 0.00760 -0.05970 -0.05210 -1.07218 D67 -3.06373 -0.00097 0.00639 -0.06642 -0.06008 -3.12381 D68 1.00259 0.00026 -0.00029 -0.00193 -0.00214 1.00045 D69 -2.14697 -0.00004 -0.00497 0.01219 0.00726 -2.13971 D70 -3.13455 -0.00021 -0.00016 -0.00936 -0.00936 3.13927 D71 -0.00093 -0.00051 -0.00485 0.00475 0.00004 -0.00089 D72 -1.00535 0.00038 0.00021 -0.00041 -0.00003 -1.00539 D73 2.12827 0.00008 -0.00448 0.01370 0.00938 2.13764 D74 -0.15610 0.00016 -0.00868 0.06695 0.05840 -0.09770 D75 1.91743 0.00031 -0.00995 0.07738 0.06750 1.98493 D76 -2.28809 0.00003 -0.00982 0.07467 0.06501 -2.22308 D77 -2.28325 0.00039 -0.00986 0.08197 0.07216 -2.21108 D78 -0.20971 0.00054 -0.01113 0.09240 0.08126 -0.12845 D79 1.86795 0.00026 -0.01100 0.08970 0.07877 1.94672 D80 1.93500 0.00027 -0.00993 0.07517 0.06525 2.00025 D81 -2.27465 0.00042 -0.01120 0.08561 0.07435 -2.20030 D82 -0.19699 0.00014 -0.01107 0.08290 0.07186 -0.12513 D83 -0.04064 0.00005 -0.00222 0.02480 0.02271 -0.01792 D84 3.10955 0.00037 0.00283 0.00957 0.01257 3.12212 D85 3.10468 0.00011 0.00291 -0.00341 -0.00041 3.10427 D86 -0.02832 0.00043 0.00795 -0.01864 -0.01055 -0.03887 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.350958 0.001800 NO RMS Displacement 0.050837 0.001200 NO Predicted change in Energy=-2.352062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.728822 -2.372769 -0.119034 2 6 0 -0.352369 -2.319057 -0.370710 3 6 0 -2.272771 -1.083960 -0.201955 4 8 0 -3.482520 -1.010591 -0.063946 5 8 0 0.232360 -3.391490 -0.360523 6 6 0 -1.200623 -0.064266 -0.501498 7 1 0 -1.137649 0.638090 0.371608 8 6 0 0.090695 -0.900513 -0.645962 9 1 0 0.858740 -0.590036 0.108380 10 6 0 -1.433432 0.733398 -1.783838 11 1 0 -2.361043 1.349057 -1.701864 12 6 0 0.669282 -0.724678 -2.050065 13 1 0 1.561986 -1.381390 -2.183801 14 6 0 -0.196372 1.614646 -1.960727 15 1 0 -0.358037 2.312884 -2.816399 16 1 0 -0.060651 2.236038 -1.039765 17 6 0 1.032289 0.755655 -2.199870 18 1 0 1.420729 0.921762 -3.236194 19 1 0 1.847325 1.024808 -1.485112 20 6 0 -1.494394 -0.231116 -2.922674 21 1 0 -2.375547 -0.245353 -3.567883 22 6 0 -0.404428 -1.000972 -3.055593 23 1 0 -0.252515 -1.778219 -3.807767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400303 0.000000 3 C 1.401352 2.289517 0.000000 4 O 2.221265 3.406469 1.219804 0.000000 5 O 2.223139 1.221526 3.409622 4.422326 0.000000 6 C 2.398846 2.412618 1.509637 2.508792 3.625429 7 H 3.107329 3.148399 2.140778 2.899358 4.318617 8 C 2.399132 1.511401 2.411798 3.621978 2.511276 9 H 3.150450 2.164676 3.185378 4.364986 2.908671 10 C 3.536538 3.533144 2.551398 3.193476 4.670695 11 H 4.093537 4.388826 2.859561 3.083574 5.567560 12 C 3.492275 2.531017 3.492888 4.611277 3.187058 13 H 4.009428 2.798441 4.326840 5.484370 3.022044 14 C 4.651850 4.245763 3.832386 4.613937 5.273126 15 H 5.577650 5.237968 4.694686 5.327653 6.238572 16 H 4.987148 4.613201 4.076492 4.816846 5.675940 17 C 4.662687 3.836268 4.277764 5.297669 4.606723 18 H 5.521802 4.675231 5.183770 6.151341 5.318444 19 H 5.118450 4.154754 4.802977 5.879610 4.834926 20 C 3.535821 3.489447 2.955593 3.568270 4.419758 21 H 4.103500 4.314558 3.470345 3.753472 5.194855 22 C 3.501317 2.991430 3.411868 4.292400 3.658343 23 H 4.017428 3.480781 4.191100 5.003837 3.836827 6 7 8 9 10 6 C 0.000000 7 H 1.122312 0.000000 8 C 1.545213 2.216208 0.000000 9 H 2.211190 2.358634 1.120411 0.000000 10 C 1.528026 2.177732 2.507467 3.253616 0.000000 11 H 2.187449 2.510270 3.490919 4.171818 1.116341 12 C 2.516098 3.314609 1.528786 2.170923 2.572600 13 H 3.492416 4.230418 2.181946 2.524854 3.688472 14 C 2.440617 2.698045 2.852549 3.202356 1.529119 15 H 3.423384 3.684578 3.903599 4.296723 2.171966 16 H 2.623102 2.388584 3.164797 3.185940 2.167048 17 C 2.922778 3.366741 2.458480 2.677502 2.500671 18 H 3.914371 4.431929 3.434964 3.713157 3.207967 19 H 3.382834 3.536528 2.738026 2.474720 3.307193 20 C 2.444634 3.425650 2.853773 3.854005 1.493637 21 H 3.288761 4.222848 3.879330 4.908597 2.242398 22 C 2.834563 3.869088 2.462023 3.431499 2.384167 23 H 3.842911 4.908074 3.299269 4.240622 3.434979 11 12 13 14 15 11 H 0.000000 12 C 3.688426 0.000000 13 H 4.803931 1.116278 0.000000 14 C 2.196212 2.495951 3.481065 0.000000 15 H 2.486601 3.296883 4.211215 1.116176 0.000000 16 H 2.552825 3.212374 4.126446 1.119249 1.802990 17 C 3.480637 1.531536 2.201772 1.518111 2.176712 18 H 4.103480 2.163872 2.536138 2.172998 2.296836 19 H 4.226403 2.183498 2.521781 2.179637 2.880119 20 C 2.176787 2.384648 3.348212 2.452966 2.788286 21 H 2.454460 3.435768 4.325555 3.285019 3.343598 22 C 3.344183 1.496755 2.184381 2.843145 3.322802 23 H 4.319789 2.247037 2.467216 3.863450 4.210828 16 17 18 19 20 16 H 0.000000 17 C 2.175292 0.000000 18 H 2.957382 1.119127 0.000000 19 H 2.303429 1.116963 1.805240 0.000000 20 C 3.418745 2.807186 3.150455 3.848509 0.000000 21 H 4.231716 3.806155 3.985459 4.876873 1.092212 22 C 3.828835 2.425316 2.657202 3.411831 1.341034 23 H 4.879847 3.264441 3.227436 4.202502 2.172368 21 22 23 21 H 0.000000 22 C 2.172260 0.000000 23 H 2.629542 1.092226 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 8 0 2.202015 0.009051 0.091804 2 6 0 1.461278 -1.141663 -0.204865 3 6 0 1.440442 1.147758 -0.203392 4 8 0 1.957930 2.216798 0.074605 5 8 0 2.008603 -2.205127 0.043338 6 6 0 0.094435 0.764564 -0.769458 7 1 0 0.037122 1.155159 -1.820045 8 6 0 0.095593 -0.780409 -0.742206 9 1 0 -0.030147 -1.202038 -1.772613 10 6 0 -1.096112 1.284295 0.035115 11 1 0 -1.119811 2.400357 0.027234 12 6 0 -1.041076 -1.285291 0.146761 13 1 0 -1.001649 -2.397939 0.227610 14 6 0 -2.341355 0.698103 -0.631183 15 1 0 -3.254066 1.138716 -0.163565 16 1 0 -2.343168 0.988052 -1.712222 17 6 0 -2.350040 -0.813720 -0.493424 18 1 0 -3.199642 -1.134479 0.160590 19 1 0 -2.486674 -1.300098 -1.489604 20 6 0 -0.994777 0.731182 1.418860 21 1 0 -0.978500 1.414667 2.270629 22 6 0 -0.953226 -0.607878 1.478553 23 1 0 -0.862831 -1.209819 2.385446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105681 0.8898765 0.6636635 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 474.0250658230 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.017332 -0.004731 0.006176 Ang= -2.18 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) = -0.158980790657 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001940377 0.002217752 0.002729140 2 6 -0.002401550 -0.003408240 -0.003762785 3 6 -0.000872430 -0.004534072 -0.007233907 4 8 0.000926062 0.000324525 0.002844271 5 8 -0.001670283 0.004068914 0.001999885 6 6 -0.000999456 -0.000399760 0.010361583 7 1 0.000796887 0.000360843 0.000224331 8 6 0.000973052 -0.002626062 0.006281503 9 1 0.000197469 -0.000963314 0.001360515 10 6 -0.005602030 0.002425606 0.002072110 11 1 -0.001666688 0.000973687 0.000332414 12 6 0.004056516 -0.001645626 -0.000866764 13 1 0.001334465 -0.000992032 -0.000693468 14 6 0.000217369 0.006846858 0.000381093 15 1 -0.000348011 0.001155693 -0.001906568 16 1 0.000435266 0.001542519 0.000524001 17 6 0.005818227 0.001375481 -0.001687476 18 1 0.001221287 0.000475380 -0.000726718 19 1 0.000956011 0.000124498 0.001153454 20 6 -0.003462546 0.000029827 -0.007183194 21 1 -0.001424800 -0.001086390 -0.000652162 22 6 -0.000598653 -0.005829109 -0.004080170 23 1 0.000173458 -0.000436977 -0.001471087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010361583 RMS 0.002949896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009057976 RMS 0.001891091 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.88D-04 DEPred=-2.35D-03 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.47D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00499 0.00617 0.00682 0.00939 Eigenvalues --- 0.01331 0.01745 0.02045 0.02748 0.03084 Eigenvalues --- 0.03244 0.03638 0.04277 0.04497 0.04609 Eigenvalues --- 0.04860 0.04920 0.04994 0.05069 0.05482 Eigenvalues --- 0.05619 0.06376 0.07148 0.07837 0.07863 Eigenvalues --- 0.08078 0.08312 0.08763 0.09459 0.10565 Eigenvalues --- 0.12299 0.15785 0.15997 0.16303 0.18596 Eigenvalues --- 0.20853 0.22360 0.24432 0.24919 0.24976 Eigenvalues --- 0.25989 0.26369 0.26888 0.27738 0.28661 Eigenvalues --- 0.29114 0.29624 0.35462 0.36861 0.36985 Eigenvalues --- 0.37164 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38552 0.42895 Eigenvalues --- 0.52295 0.80622 0.93567 RFO step: Lambda=-1.38133938D-03 EMin= 3.17855646D-03 Quartic linear search produced a step of -0.33312. Iteration 1 RMS(Cart)= 0.02208223 RMS(Int)= 0.00051308 Iteration 2 RMS(Cart)= 0.00044042 RMS(Int)= 0.00023351 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64619 -0.00217 0.00252 -0.00865 -0.00649 2.63970 R2 2.64817 -0.00213 0.00251 -0.00925 -0.00654 2.64163 R3 2.30835 -0.00436 -0.00116 0.00100 -0.00016 2.30819 R4 2.85613 -0.00025 -0.00440 0.01105 0.00620 2.86233 R5 2.30510 -0.00058 0.00039 0.00087 0.00127 2.30636 R6 2.85280 0.00108 -0.00167 0.00782 0.00664 2.85944 R7 2.12086 0.00045 -0.00147 0.00211 0.00064 2.12150 R8 2.92003 0.00296 -0.00097 0.01000 0.00918 2.92921 R9 2.88755 0.00817 0.00491 0.00952 0.01452 2.90207 R10 2.11727 0.00078 -0.00032 0.00104 0.00072 2.11799 R11 2.88899 0.00830 0.00653 0.00844 0.01492 2.90390 R12 2.10958 0.00195 0.00057 0.00167 0.00224 2.11182 R13 2.88962 0.00825 0.00600 0.01135 0.01736 2.90698 R14 2.82257 0.00906 0.00686 0.01202 0.01885 2.84142 R15 2.10946 0.00173 0.00053 0.00141 0.00193 2.11139 R16 2.89418 0.00668 0.00318 0.01064 0.01378 2.90796 R17 2.82846 0.00753 0.00468 0.01224 0.01695 2.84540 R18 2.10927 0.00223 0.00041 0.00263 0.00304 2.11230 R19 2.11507 0.00134 0.00155 -0.00122 0.00033 2.11541 R20 2.86881 0.00742 0.00556 0.00981 0.01531 2.88412 R21 2.11484 0.00117 0.00061 0.00011 0.00072 2.11556 R22 2.11075 0.00147 -0.00063 0.00273 0.00210 2.11285 R23 2.06398 0.00155 0.00048 0.00191 0.00239 2.06637 R24 2.53419 0.00553 0.00164 0.00539 0.00703 2.54121 R25 2.06401 0.00135 0.00030 0.00193 0.00222 2.06623 A1 1.91308 0.00073 -0.00269 0.00492 0.00250 1.91558 A2 2.02123 -0.00050 -0.00290 0.00180 0.00037 2.02160 A3 1.93573 0.00100 0.00050 0.00087 0.00221 1.93795 A4 2.32567 -0.00045 0.00002 -0.00355 -0.00206 2.32361 A5 2.01926 -0.00020 -0.00204 0.00331 0.00042 2.01968 A6 1.93615 0.00027 -0.00129 0.00251 0.00181 1.93796 A7 2.32701 0.00002 0.00231 -0.00408 -0.00261 2.32440 A8 1.88409 0.00050 -0.00522 0.01676 0.01146 1.89556 A9 1.81988 -0.00093 -0.00024 -0.00364 -0.00351 1.81636 A10 1.99425 0.00013 0.00230 -0.01290 -0.01079 1.98346 A11 1.94391 -0.00013 0.00036 -0.00251 -0.00219 1.94172 A12 1.91212 0.00003 0.00460 -0.00193 0.00270 1.91481 A13 1.90856 0.00035 -0.00210 0.00416 0.00198 1.91054 A14 1.81927 -0.00109 0.00052 -0.00400 -0.00351 1.81576 A15 1.91604 -0.00031 0.00200 -0.01456 -0.01248 1.90356 A16 1.96726 0.00079 -0.00134 0.01229 0.01076 1.97803 A17 1.93902 -0.00002 -0.00156 0.00560 0.00392 1.94293 A18 1.91760 0.00046 0.00106 -0.00340 -0.00212 1.91549 A19 1.90398 0.00013 -0.00066 0.00388 0.00323 1.90721 A20 1.93143 0.00013 0.00065 -0.00255 -0.00202 1.92941 A21 1.84904 -0.00015 0.00072 0.00664 0.00751 1.85655 A22 1.88493 0.00032 -0.00132 0.00412 0.00289 1.88781 A23 1.94217 0.00004 -0.00293 0.00430 0.00134 1.94351 A24 1.95865 -0.00016 0.00093 -0.00239 -0.00143 1.95722 A25 1.89333 -0.00018 0.00200 -0.00974 -0.00786 1.88547 A26 1.92307 0.00023 -0.00030 -0.00070 -0.00103 1.92204 A27 1.86577 -0.00007 0.00047 -0.00160 -0.00116 1.86461 A28 1.90106 0.00022 0.00328 -0.00447 -0.00116 1.89990 A29 1.94697 -0.00017 -0.00131 0.00098 -0.00032 1.94665 A30 1.96557 -0.00061 0.00061 -0.00417 -0.00356 1.96200 A31 1.85745 0.00045 -0.00274 0.01025 0.00753 1.86498 A32 1.90925 0.00032 0.00204 -0.00319 -0.00119 1.90805 A33 1.89956 0.00036 0.00008 0.00442 0.00454 1.90410 A34 1.92504 -0.00062 -0.00148 -0.00037 -0.00186 1.92319 A35 1.87660 -0.00027 -0.00298 0.00416 0.00117 1.87776 A36 1.92882 0.00036 0.00454 -0.00998 -0.00545 1.92337 A37 1.92369 -0.00014 -0.00227 0.00522 0.00295 1.92665 A38 1.91737 -0.00005 -0.00216 0.00258 0.00036 1.91773 A39 1.89263 -0.00007 -0.00155 0.00465 0.00316 1.89579 A40 1.92120 0.00010 0.00060 -0.00113 -0.00056 1.92063 A41 1.92069 0.00031 0.00033 0.00096 0.00126 1.92195 A42 1.93201 -0.00010 0.00440 -0.00809 -0.00362 1.92840 A43 1.87919 -0.00019 -0.00174 0.00126 -0.00048 1.87871 A44 2.08490 0.00083 0.00038 0.00316 0.00354 2.08845 A45 1.99666 -0.00049 -0.00089 0.00011 -0.00079 1.99587 A46 2.20146 -0.00032 0.00057 -0.00319 -0.00262 2.19885 A47 1.99379 -0.00016 -0.00070 -0.00021 -0.00087 1.99292 A48 2.08775 0.00041 -0.00001 0.00268 0.00265 2.09040 A49 2.20164 -0.00025 0.00070 -0.00246 -0.00179 2.19985 D1 -3.11021 -0.00039 -0.02300 0.01079 -0.01239 -3.12260 D2 0.00058 0.00096 0.02565 -0.01414 0.01157 0.01215 D3 3.08263 0.00080 0.00176 0.06332 0.06547 -3.13509 D4 -0.02257 -0.00132 -0.03728 0.02202 -0.01543 -0.03800 D5 0.02036 -0.00025 -0.00433 0.00094 -0.00330 0.01706 D6 2.09855 -0.00103 -0.00489 -0.00186 -0.00667 2.09188 D7 -2.05837 -0.00054 -0.00522 0.00108 -0.00419 -2.06256 D8 3.12387 0.00143 0.05606 -0.02972 0.02634 -3.13297 D9 -1.08113 0.00065 0.05550 -0.03252 0.02297 -1.05816 D10 1.04515 0.00114 0.05517 -0.02958 0.02544 1.07059 D11 -2.03478 0.00148 0.03535 -0.02369 0.01165 -2.02313 D12 0.03414 0.00109 0.03325 -0.02061 0.01268 0.04682 D13 2.11669 0.00099 0.03178 -0.02495 0.00702 2.12371 D14 1.15190 -0.00114 -0.01336 -0.07510 -0.08843 1.06347 D15 -3.06236 -0.00153 -0.01545 -0.07203 -0.08740 3.13342 D16 -0.97982 -0.00164 -0.01693 -0.07637 -0.09306 -1.07288 D17 -0.03140 -0.00046 -0.01676 0.01148 -0.00527 -0.03667 D18 -2.09389 0.00054 -0.01864 0.02819 0.00953 -2.08436 D19 2.08077 0.00009 -0.01750 0.02195 0.00433 2.08510 D20 1.99619 -0.00046 -0.02283 0.02792 0.00518 2.00137 D21 -0.06630 0.00054 -0.02472 0.04464 0.01998 -0.04632 D22 -2.17482 0.00009 -0.02358 0.03839 0.01478 -2.16004 D23 -2.17113 -0.00026 -0.01823 0.02667 0.00847 -2.16266 D24 2.04957 0.00074 -0.02012 0.04338 0.02327 2.07284 D25 -0.05895 0.00028 -0.01898 0.03714 0.01807 -0.04088 D26 1.11277 0.00052 0.01425 -0.01787 -0.00387 1.10890 D27 -3.06318 0.00055 0.01151 -0.01006 0.00120 -3.06198 D28 -1.03743 0.00042 0.01355 -0.01601 -0.00272 -1.04016 D29 -1.00354 -0.00025 0.01598 -0.02925 -0.01325 -1.01679 D30 1.10370 -0.00021 0.01325 -0.02144 -0.00818 1.09552 D31 3.12944 -0.00034 0.01528 -0.02739 -0.01210 3.11734 D32 -3.13857 -0.00033 0.01393 -0.02758 -0.01354 3.13108 D33 -1.03133 -0.00030 0.01120 -0.01977 -0.00847 -1.03980 D34 0.99442 -0.00043 0.01324 -0.02572 -0.01239 0.98202 D35 -1.05219 -0.00046 0.01114 -0.01864 -0.00755 -1.05974 D36 3.11245 -0.00034 0.01261 -0.01843 -0.00585 3.10660 D37 1.11202 -0.00093 0.01394 -0.02735 -0.01346 1.09855 D38 -3.07279 0.00012 0.01063 -0.01893 -0.00832 -3.08111 D39 1.09186 0.00024 0.01210 -0.01872 -0.00663 1.08523 D40 -0.90858 -0.00035 0.01343 -0.02764 -0.01424 -0.92282 D41 1.08088 -0.00023 0.01232 -0.02619 -0.01391 1.06698 D42 -1.03765 -0.00011 0.01379 -0.02598 -0.01221 -1.04987 D43 -3.03809 -0.00070 0.01512 -0.03490 -0.01983 -3.05792 D44 -3.02448 -0.00021 0.01851 -0.05440 -0.03586 -3.06034 D45 -0.97873 -0.00015 0.01612 -0.04869 -0.03253 -1.01126 D46 1.13369 -0.00047 0.01246 -0.03966 -0.02714 1.10655 D47 -0.92421 -0.00011 0.01811 -0.05097 -0.03288 -0.95710 D48 1.12154 -0.00005 0.01572 -0.04526 -0.02955 1.09199 D49 -3.04923 -0.00037 0.01206 -0.03623 -0.02416 -3.07338 D50 1.23866 -0.00041 0.01871 -0.05789 -0.03922 1.19944 D51 -2.99877 -0.00035 0.01632 -0.05217 -0.03589 -3.03466 D52 -0.88635 -0.00068 0.01266 -0.04315 -0.03050 -0.91685 D53 2.15961 -0.00002 -0.00522 -0.00686 -0.01224 2.14737 D54 -0.99998 0.00074 0.00192 -0.00271 -0.00095 -1.00093 D55 0.02605 -0.00030 -0.00573 -0.00497 -0.01077 0.01528 D56 -3.13354 0.00046 0.00141 -0.00081 0.00052 -3.13302 D57 -2.12695 -0.00012 -0.00404 -0.00193 -0.00599 -2.13294 D58 0.99665 0.00064 0.00310 0.00222 0.00530 1.00195 D59 -1.00209 0.00002 0.01288 -0.03948 -0.02669 -1.02878 D60 -3.10182 -0.00029 0.01469 -0.04503 -0.03039 -3.13221 D61 1.12974 -0.00008 0.01735 -0.04863 -0.03134 1.09839 D62 -3.10543 -0.00011 0.01371 -0.03816 -0.02451 -3.12994 D63 1.07803 -0.00042 0.01552 -0.04372 -0.02821 1.04982 D64 -0.97360 -0.00021 0.01818 -0.04732 -0.02916 -1.00277 D65 1.02755 0.00044 0.01554 -0.04042 -0.02492 1.00262 D66 -1.07218 0.00014 0.01736 -0.04598 -0.02862 -1.10081 D67 -3.12381 0.00035 0.02001 -0.04958 -0.02958 3.12979 D68 1.00045 -0.00024 0.00071 -0.00048 0.00026 1.00071 D69 -2.13971 -0.00022 -0.00242 -0.00528 -0.00773 -2.14744 D70 3.13927 -0.00021 0.00312 -0.00737 -0.00425 3.13501 D71 -0.00089 -0.00019 -0.00001 -0.01217 -0.01224 -0.01313 D72 -1.00539 -0.00049 0.00001 -0.00173 -0.00172 -1.00711 D73 2.13764 -0.00047 -0.00312 -0.00653 -0.00971 2.12793 D74 -0.09770 0.00042 -0.01945 0.05828 0.03876 -0.05894 D75 1.98493 0.00050 -0.02249 0.06620 0.04366 2.02860 D76 -2.22308 0.00040 -0.02165 0.06331 0.04160 -2.18148 D77 -2.21108 0.00019 -0.02404 0.06908 0.04502 -2.16607 D78 -0.12845 0.00027 -0.02707 0.07700 0.04992 -0.07853 D79 1.94672 0.00017 -0.02624 0.07411 0.04786 1.99458 D80 2.00025 0.00039 -0.02174 0.06690 0.04513 2.04538 D81 -2.20030 0.00047 -0.02477 0.07482 0.05003 -2.15027 D82 -0.12513 0.00036 -0.02394 0.07192 0.04797 -0.07716 D83 -0.01792 -0.00023 -0.00757 0.01392 0.00629 -0.01164 D84 3.12212 -0.00025 -0.00419 0.01909 0.01487 3.13699 D85 3.10427 0.00060 0.00014 0.01848 0.01849 3.12275 D86 -0.03887 0.00058 0.00352 0.02365 0.02707 -0.01180 Item Value Threshold Converged? Maximum Force 0.009058 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.138026 0.001800 NO RMS Displacement 0.022075 0.001200 NO Predicted change in Energy=-1.077502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.738595 -2.375253 -0.118730 2 6 0 -0.366504 -2.332402 -0.377142 3 6 0 -2.276182 -1.087793 -0.205623 4 8 0 -3.474298 -0.998518 0.009094 5 8 0 0.213885 -3.406806 -0.350298 6 6 0 -1.197455 -0.067193 -0.496047 7 1 0 -1.122930 0.633769 0.377702 8 6 0 0.091668 -0.914367 -0.648280 9 1 0 0.861111 -0.626154 0.114000 10 6 0 -1.438323 0.734079 -1.783818 11 1 0 -2.370761 1.343995 -1.697656 12 6 0 0.675947 -0.722305 -2.056512 13 1 0 1.569903 -1.378163 -2.194547 14 6 0 -0.200693 1.627065 -1.976778 15 1 0 -0.361074 2.296157 -2.857706 16 1 0 -0.075217 2.278854 -1.075369 17 6 0 1.042005 0.766564 -2.187873 18 1 0 1.462991 0.942315 -3.210213 19 1 0 1.833714 1.033534 -1.444898 20 6 0 -1.498086 -0.233185 -2.933461 21 1 0 -2.385051 -0.260084 -3.572417 22 6 0 -0.400974 -0.998371 -3.072007 23 1 0 -0.242844 -1.763810 -3.836615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.396871 0.000000 3 C 1.397893 2.285900 0.000000 4 O 2.219100 3.403941 1.220474 0.000000 5 O 2.220339 1.221440 3.405758 4.419470 0.000000 6 C 2.400488 2.415738 1.513149 2.511284 3.628517 7 H 3.111222 3.152799 2.152680 2.886029 4.317789 8 C 2.400932 1.514682 2.415106 3.627029 2.513161 9 H 3.141971 2.158597 3.187142 4.352635 2.892490 10 C 3.539863 3.539893 2.551847 3.218947 4.683129 11 H 4.089676 4.390524 2.854593 3.101316 5.573677 12 C 3.509594 2.549392 3.503489 4.644089 3.214220 13 H 4.031050 2.821915 4.339643 5.517620 3.058664 14 C 4.672905 4.273606 3.849039 4.642614 5.306333 15 H 5.587632 5.251361 4.706623 5.363357 6.256313 16 H 5.034153 4.672906 4.115217 4.844686 5.738992 17 C 4.678045 3.855676 4.286994 5.323455 4.634596 18 H 5.551007 4.700757 5.208677 6.205449 5.352964 19 H 5.112724 4.160599 4.788222 5.866713 4.851660 20 C 3.545280 3.495991 2.962581 3.626262 4.435701 21 H 4.101195 4.310315 3.468754 3.815621 5.199843 22 C 3.522340 3.007179 3.426449 4.351839 3.685961 23 H 4.053863 3.508068 4.216107 5.081087 3.881036 6 7 8 9 10 6 C 0.000000 7 H 1.122648 0.000000 8 C 1.550071 2.219147 0.000000 9 H 2.218623 2.365029 1.120794 0.000000 10 C 1.535711 2.186711 2.519464 3.277094 0.000000 11 H 2.193619 2.523611 3.502135 4.196258 1.117525 12 C 2.524650 3.316669 1.536680 2.180517 2.581774 13 H 3.501687 4.232692 2.188886 2.529287 3.698607 14 C 2.461018 2.716751 2.882579 3.252043 1.538306 15 H 3.444183 3.716427 3.923520 4.343349 2.180319 16 H 2.664389 2.432164 3.225976 3.275726 2.178598 17 C 2.927902 3.359576 2.469619 2.696481 2.513234 18 H 3.932401 4.433432 3.448376 3.724614 3.239690 19 H 3.361533 3.496202 2.731967 2.476022 3.303145 20 C 2.461487 3.443276 2.865899 3.873920 1.503613 21 H 3.303277 4.242094 3.887518 4.925570 2.254715 22 C 2.852551 3.884017 2.474713 3.447034 2.395184 23 H 3.866418 4.927819 3.316463 4.256799 3.447114 11 12 13 14 15 11 H 0.000000 12 C 3.698757 0.000000 13 H 4.815172 1.117300 0.000000 14 C 2.206180 2.508863 3.494829 0.000000 15 H 2.508221 3.290659 4.203461 1.117784 0.000000 16 H 2.555528 3.245589 4.163262 1.119425 1.805198 17 C 3.495814 1.538826 2.208750 1.526212 2.181046 18 H 4.140874 2.172884 2.535276 2.181305 2.298775 19 H 4.223492 2.190311 2.539261 2.184946 2.899541 20 C 2.185469 2.394723 3.357011 2.461504 2.774186 21 H 2.467388 3.446929 4.334776 3.298304 3.337913 22 C 3.354933 1.505723 2.190556 2.851763 3.301731 23 H 4.331469 2.257803 2.476118 3.867661 4.177986 16 17 18 19 20 16 H 0.000000 17 C 2.184690 0.000000 18 H 2.951268 1.119507 0.000000 19 H 2.308981 1.118073 1.806126 0.000000 20 C 3.433279 2.829747 3.197870 3.862808 0.000000 21 H 4.244618 3.836102 4.047763 4.898750 1.093478 22 C 3.851348 2.445174 2.694388 3.430736 1.344752 23 H 4.898541 3.282069 3.259657 4.225817 2.175806 21 22 23 21 H 0.000000 22 C 2.175324 0.000000 23 H 2.630597 1.093402 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 8 0 2.204089 0.006344 0.108713 2 6 0 1.467091 -1.141118 -0.193630 3 6 0 1.443643 1.144582 -0.174552 4 8 0 1.989344 2.214091 0.044349 5 8 0 2.022349 -2.205240 0.032750 6 6 0 0.100819 0.768388 -0.761853 7 1 0 0.046296 1.161583 -1.811979 8 6 0 0.101534 -0.781549 -0.741557 9 1 0 -0.000720 -1.202693 -1.775174 10 6 0 -1.094187 1.290276 0.049322 11 1 0 -1.105900 2.407721 0.055692 12 6 0 -1.057256 -1.289964 0.130284 13 1 0 -1.025200 -2.404597 0.200468 14 6 0 -2.355748 0.720678 -0.621801 15 1 0 -3.262664 1.139413 -0.120199 16 1 0 -2.380222 1.047082 -1.692303 17 6 0 -2.358935 -0.802780 -0.530223 18 1 0 -3.225194 -1.149576 0.088343 19 1 0 -2.465622 -1.255731 -1.546855 20 6 0 -1.005575 0.716576 1.436357 21 1 0 -0.976146 1.388134 2.298817 22 6 0 -0.977922 -0.627185 1.479963 23 1 0 -0.911668 -1.240330 2.382842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065074 0.8790804 0.6578671 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 472.8963354283 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003453 0.001406 0.001327 Ang= -0.45 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) = -0.159912896398 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000194966 -0.000358107 0.000437369 2 6 0.001899596 -0.000669573 -0.004146638 3 6 0.000101498 0.001660684 0.002656127 4 8 0.001471816 -0.000061978 -0.001300510 5 8 -0.001401140 0.003585377 0.001046255 6 6 0.000102877 -0.000921911 0.000061784 7 1 -0.000147055 -0.000557514 -0.000691135 8 6 -0.000975429 -0.001170687 0.000739942 9 1 -0.000138121 -0.000226565 0.000365960 10 6 0.000933969 -0.001218345 -0.000605853 11 1 -0.000123115 0.000227477 0.000177423 12 6 -0.002063135 0.000638878 -0.000535910 13 1 0.000292395 -0.000022090 -0.000471533 14 6 -0.000880265 -0.001096078 0.000202497 15 1 -0.000555530 0.000150053 -0.000697353 16 1 0.000175051 0.000256921 0.000015904 17 6 -0.001088272 -0.001409418 0.000074524 18 1 0.000339499 0.000036643 0.000019868 19 1 0.000065058 -0.000499758 0.000573157 20 6 0.001922555 0.000658430 -0.000103348 21 1 -0.000212785 -0.000190104 0.000123968 22 6 0.000270438 0.001080332 0.002102746 23 1 0.000205062 0.000107332 -0.000045245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146638 RMS 0.001082127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003796555 RMS 0.000598572 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.32D-04 DEPred=-1.08D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.0363D+00 8.2435D-01 Trust test= 8.65D-01 RLast= 2.75D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00502 0.00648 0.00746 0.00935 Eigenvalues --- 0.01328 0.01728 0.02048 0.02689 0.02987 Eigenvalues --- 0.03158 0.03665 0.04302 0.04508 0.04616 Eigenvalues --- 0.04860 0.04931 0.04994 0.05067 0.05499 Eigenvalues --- 0.05625 0.06375 0.07243 0.07835 0.07866 Eigenvalues --- 0.08062 0.08272 0.08766 0.09446 0.10522 Eigenvalues --- 0.12305 0.15818 0.15997 0.16298 0.18628 Eigenvalues --- 0.20961 0.22344 0.24523 0.24936 0.24979 Eigenvalues --- 0.25930 0.26387 0.26956 0.28205 0.28815 Eigenvalues --- 0.29552 0.29977 0.35570 0.36879 0.36958 Eigenvalues --- 0.37161 0.37191 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.38548 0.44484 Eigenvalues --- 0.55662 0.80304 0.91835 RFO step: Lambda=-6.46472440D-04 EMin= 2.95816297D-03 Quartic linear search produced a step of -0.07304. Iteration 1 RMS(Cart)= 0.02350720 RMS(Int)= 0.00039457 Iteration 2 RMS(Cart)= 0.00044978 RMS(Int)= 0.00021849 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 0.00009 0.00047 0.00031 0.00100 2.64070 R2 2.64163 -0.00011 0.00048 -0.00036 0.00028 2.64192 R3 2.30819 -0.00380 0.00001 -0.00377 -0.00376 2.30443 R4 2.86233 -0.00300 -0.00045 -0.00915 -0.00961 2.85273 R5 2.30636 -0.00168 -0.00009 -0.00033 -0.00042 2.30594 R6 2.85944 -0.00180 -0.00048 -0.00539 -0.00598 2.85345 R7 2.12150 -0.00090 -0.00005 -0.00214 -0.00218 2.11931 R8 2.92921 -0.00124 -0.00067 -0.00226 -0.00322 2.92599 R9 2.90207 -0.00038 -0.00106 0.00579 0.00470 2.90677 R10 2.11799 0.00010 -0.00005 0.00035 0.00029 2.11829 R11 2.90390 -0.00102 -0.00109 0.00407 0.00296 2.90687 R12 2.11182 0.00024 -0.00016 0.00168 0.00152 2.11333 R13 2.90698 -0.00158 -0.00127 0.00400 0.00274 2.90971 R14 2.84142 -0.00106 -0.00138 0.00646 0.00508 2.84649 R15 2.11139 0.00031 -0.00014 0.00157 0.00143 2.11282 R16 2.90796 -0.00198 -0.00101 -0.00018 -0.00117 2.90679 R17 2.84540 -0.00230 -0.00124 0.00086 -0.00034 2.84507 R18 2.11230 0.00072 -0.00022 0.00308 0.00285 2.11516 R19 2.11541 0.00018 -0.00002 0.00076 0.00074 2.11614 R20 2.88412 -0.00029 -0.00112 0.00749 0.00640 2.89052 R21 2.11556 0.00012 -0.00005 0.00025 0.00020 2.11576 R22 2.11285 0.00031 -0.00015 0.00150 0.00134 2.11420 R23 2.06637 0.00010 -0.00017 0.00118 0.00101 2.06738 R24 2.54121 -0.00125 -0.00051 0.00070 0.00022 2.54143 R25 2.06623 -0.00001 -0.00016 0.00081 0.00065 2.06688 A1 1.91558 -0.00078 -0.00018 -0.00315 -0.00272 1.91286 A2 2.02160 0.00004 -0.00003 -0.00179 -0.00307 2.01853 A3 1.93795 0.00040 -0.00016 0.00252 0.00147 1.93942 A4 2.32361 -0.00044 0.00015 -0.00010 -0.00122 2.32240 A5 2.01968 0.00024 -0.00003 0.00073 -0.00024 2.01943 A6 1.93796 -0.00005 -0.00013 0.00113 0.00022 1.93818 A7 2.32440 -0.00015 0.00019 0.00150 0.00075 2.32515 A8 1.89556 -0.00030 -0.00084 -0.00119 -0.00206 1.89350 A9 1.81636 0.00020 0.00026 0.00086 0.00109 1.81745 A10 1.98346 0.00001 0.00079 -0.00075 0.00020 1.98366 A11 1.94172 0.00015 0.00016 0.00111 0.00133 1.94306 A12 1.91481 0.00023 -0.00020 -0.00097 -0.00114 1.91367 A13 1.91054 -0.00029 -0.00014 0.00107 0.00073 1.91128 A14 1.81576 0.00024 0.00026 0.00046 0.00075 1.81651 A15 1.90356 0.00011 0.00091 -0.00455 -0.00367 1.89990 A16 1.97803 -0.00063 -0.00079 -0.00277 -0.00344 1.97459 A17 1.94293 -0.00013 -0.00029 -0.00127 -0.00154 1.94139 A18 1.91549 0.00018 0.00015 -0.00053 -0.00058 1.91491 A19 1.90721 0.00022 -0.00024 0.00809 0.00790 1.91512 A20 1.92941 -0.00008 0.00015 -0.00312 -0.00293 1.92648 A21 1.85655 0.00012 -0.00055 0.00385 0.00325 1.85980 A22 1.88781 0.00013 -0.00021 0.00945 0.00923 1.89704 A23 1.94351 -0.00012 -0.00010 -0.00112 -0.00115 1.94236 A24 1.95722 0.00023 0.00010 0.00151 0.00161 1.95884 A25 1.88547 -0.00029 0.00057 -0.01030 -0.00979 1.87568 A26 1.92204 0.00010 0.00008 0.00279 0.00292 1.92496 A27 1.86461 -0.00001 0.00008 -0.00032 -0.00035 1.86426 A28 1.89990 0.00020 0.00008 -0.00311 -0.00303 1.89687 A29 1.94665 -0.00011 0.00002 -0.00429 -0.00419 1.94247 A30 1.96200 -0.00007 0.00026 -0.00230 -0.00204 1.95996 A31 1.86498 -0.00009 -0.00055 0.00738 0.00682 1.87180 A32 1.90805 -0.00009 0.00009 -0.00451 -0.00433 1.90373 A33 1.90410 0.00011 -0.00033 0.00557 0.00535 1.90945 A34 1.92319 -0.00030 0.00014 -0.00388 -0.00408 1.91911 A35 1.87776 -0.00001 -0.00009 -0.00114 -0.00128 1.87648 A36 1.92337 0.00029 0.00040 0.00323 0.00371 1.92708 A37 1.92665 0.00001 -0.00022 0.00081 0.00069 1.92734 A38 1.91773 0.00013 -0.00003 0.00225 0.00190 1.91963 A39 1.89579 -0.00013 -0.00023 0.00151 0.00137 1.89716 A40 1.92063 -0.00029 0.00004 -0.00800 -0.00786 1.91277 A41 1.92195 0.00002 -0.00009 0.00304 0.00302 1.92498 A42 1.92840 0.00020 0.00026 0.00192 0.00228 1.93068 A43 1.87871 0.00007 0.00004 -0.00081 -0.00084 1.87787 A44 2.08845 0.00002 -0.00026 0.00121 0.00101 2.08946 A45 1.99587 -0.00008 0.00006 -0.00121 -0.00126 1.99461 A46 2.19885 0.00006 0.00019 0.00001 0.00026 2.19911 A47 1.99292 0.00031 0.00006 -0.00011 -0.00012 1.99280 A48 2.09040 -0.00031 -0.00019 -0.00044 -0.00060 2.08979 A49 2.19985 0.00000 0.00013 0.00058 0.00074 2.20059 D1 -3.12260 -0.00054 0.00090 -0.06374 -0.06269 3.09790 D2 0.01215 0.00033 -0.00085 0.01517 0.01436 0.02652 D3 -3.13509 -0.00065 -0.00478 -0.05163 -0.05642 3.09168 D4 -0.03800 0.00003 0.00113 0.01384 0.01495 -0.02305 D5 0.01706 -0.00054 0.00024 -0.03629 -0.03605 -0.01899 D6 2.09188 -0.00051 0.00049 -0.03968 -0.03918 2.05270 D7 -2.06256 -0.00058 0.00031 -0.03448 -0.03402 -2.09658 D8 -3.13297 0.00054 -0.00192 0.06103 0.05906 -3.07392 D9 -1.05816 0.00057 -0.00168 0.05764 0.05593 -1.00223 D10 1.07059 0.00049 -0.00186 0.06284 0.06109 1.13168 D11 -2.02313 -0.00048 -0.00085 -0.03664 -0.03749 -2.06062 D12 0.04682 -0.00035 -0.00093 -0.03546 -0.03635 0.01047 D13 2.12371 -0.00057 -0.00051 -0.03401 -0.03466 2.08905 D14 1.06347 0.00037 0.00646 0.04423 0.05071 1.11419 D15 3.13342 0.00050 0.00638 0.04541 0.05185 -3.09791 D16 -1.07288 0.00029 0.00680 0.04686 0.05355 -1.01933 D17 -0.03667 0.00050 0.00038 0.04117 0.04156 0.00489 D18 -2.08436 0.00030 -0.00070 0.04687 0.04618 -2.03818 D19 2.08510 -0.00001 -0.00032 0.03789 0.03764 2.12274 D20 2.00137 0.00033 -0.00038 0.04078 0.04039 2.04176 D21 -0.04632 0.00013 -0.00146 0.04649 0.04502 -0.00130 D22 -2.16004 -0.00018 -0.00108 0.03750 0.03647 -2.12357 D23 -2.16266 0.00052 -0.00062 0.04101 0.04032 -2.12233 D24 2.07284 0.00032 -0.00170 0.04671 0.04495 2.11778 D25 -0.04088 0.00001 -0.00132 0.03773 0.03640 -0.00448 D26 1.10890 -0.00010 0.00028 -0.02416 -0.02380 1.08509 D27 -3.06198 -0.00021 -0.00009 -0.02492 -0.02487 -3.08684 D28 -1.04016 -0.00042 0.00020 -0.03031 -0.03007 -1.07022 D29 -1.01679 0.00011 0.00097 -0.02139 -0.02044 -1.03724 D30 1.09552 0.00000 0.00060 -0.02214 -0.02151 1.07401 D31 3.11734 -0.00021 0.00088 -0.02754 -0.02671 3.09063 D32 3.13108 -0.00003 0.00099 -0.02284 -0.02184 3.10924 D33 -1.03980 -0.00014 0.00062 -0.02359 -0.02290 -1.06270 D34 0.98202 -0.00035 0.00091 -0.02899 -0.02811 0.95392 D35 -1.05974 0.00004 0.00055 -0.02559 -0.02509 -1.08483 D36 3.10660 0.00013 0.00043 -0.02180 -0.02148 3.08512 D37 1.09855 0.00014 0.00098 -0.02871 -0.02776 1.07079 D38 -3.08111 0.00000 0.00061 -0.02413 -0.02357 -3.10469 D39 1.08523 0.00009 0.00048 -0.02035 -0.01997 1.06526 D40 -0.92282 0.00010 0.00104 -0.02726 -0.02624 -0.94906 D41 1.06698 -0.00010 0.00102 -0.02744 -0.02642 1.04056 D42 -1.04987 -0.00001 0.00089 -0.02366 -0.02281 -1.07268 D43 -3.05792 0.00001 0.00145 -0.03057 -0.02908 -3.08701 D44 -3.06034 0.00009 0.00262 -0.03037 -0.02782 -3.08817 D45 -1.01126 0.00009 0.00238 -0.03113 -0.02878 -1.04004 D46 1.10655 -0.00003 0.00198 -0.02901 -0.02708 1.07947 D47 -0.95710 0.00000 0.00240 -0.03239 -0.03001 -0.98710 D48 1.09199 0.00000 0.00216 -0.03315 -0.03097 1.06102 D49 -3.07338 -0.00012 0.00176 -0.03102 -0.02927 -3.10265 D50 1.19944 0.00001 0.00286 -0.03826 -0.03537 1.16407 D51 -3.03466 0.00001 0.00262 -0.03903 -0.03633 -3.07099 D52 -0.91685 -0.00010 0.00223 -0.03690 -0.03463 -0.95148 D53 2.14737 -0.00002 0.00089 -0.00003 0.00095 2.14832 D54 -1.00093 0.00022 0.00007 0.00303 0.00321 -0.99772 D55 0.01528 -0.00015 0.00079 -0.00358 -0.00279 0.01248 D56 -3.13302 0.00009 -0.00004 -0.00051 -0.00054 -3.13356 D57 -2.13294 0.00005 0.00044 0.00403 0.00439 -2.12855 D58 1.00195 0.00028 -0.00039 0.00709 0.00664 1.00859 D59 -1.02878 -0.00018 0.00195 -0.02993 -0.02794 -1.05672 D60 -3.13221 -0.00020 0.00222 -0.03594 -0.03366 3.11732 D61 1.09839 -0.00004 0.00229 -0.03128 -0.02898 1.06941 D62 -3.12994 -0.00023 0.00179 -0.03063 -0.02885 3.12440 D63 1.04982 -0.00025 0.00206 -0.03664 -0.03456 1.01525 D64 -1.00277 -0.00008 0.00213 -0.03198 -0.02989 -1.03265 D65 1.00262 -0.00001 0.00182 -0.03006 -0.02827 0.97435 D66 -1.10081 -0.00002 0.00209 -0.03607 -0.03399 -1.13479 D67 3.12979 0.00014 0.00216 -0.03141 -0.02931 3.10048 D68 1.00071 -0.00004 -0.00002 0.00050 0.00038 1.00109 D69 -2.14744 -0.00010 0.00056 0.00413 0.00461 -2.14283 D70 3.13501 0.00018 0.00031 0.00033 0.00061 3.13562 D71 -0.01313 0.00011 0.00089 0.00396 0.00484 -0.00829 D72 -1.00711 -0.00007 0.00013 -0.00142 -0.00124 -1.00834 D73 2.12793 -0.00013 0.00071 0.00221 0.00299 2.13093 D74 -0.05894 0.00018 -0.00283 0.04673 0.04388 -0.01506 D75 2.02860 0.00011 -0.00319 0.05190 0.04867 2.07727 D76 -2.18148 0.00033 -0.00304 0.05400 0.05098 -2.13050 D77 -2.16607 0.00030 -0.00329 0.05278 0.04951 -2.11655 D78 -0.07853 0.00023 -0.00365 0.05795 0.05431 -0.02422 D79 1.99458 0.00046 -0.00350 0.06005 0.05661 2.05119 D80 2.04538 0.00012 -0.00330 0.05167 0.04834 2.09372 D81 -2.15027 0.00005 -0.00365 0.05684 0.05313 -2.09713 D82 -0.07716 0.00027 -0.00350 0.05894 0.05544 -0.02172 D83 -0.01164 -0.00010 -0.00046 0.00774 0.00728 -0.00436 D84 3.13699 -0.00003 -0.00109 0.00385 0.00274 3.13973 D85 3.12275 0.00016 -0.00135 0.01103 0.00970 3.13245 D86 -0.01180 0.00022 -0.00198 0.00714 0.00516 -0.00664 Item Value Threshold Converged? Maximum Force 0.003797 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.085835 0.001800 NO RMS Displacement 0.023516 0.001200 NO Predicted change in Energy=-3.657870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.749099 -2.368028 -0.118116 2 6 0 -0.384510 -2.341288 -0.417965 3 6 0 -2.264768 -1.069362 -0.163615 4 8 0 -3.465626 -0.969684 0.028777 5 8 0 0.189290 -3.415890 -0.362808 6 6 0 -1.182620 -0.067140 -0.486966 7 1 0 -1.085191 0.642049 0.376343 8 6 0 0.092841 -0.928840 -0.654638 9 1 0 0.861302 -0.671576 0.119837 10 6 0 -1.441200 0.724727 -1.780077 11 1 0 -2.378774 1.327169 -1.686923 12 6 0 0.681053 -0.717176 -2.060133 13 1 0 1.581208 -1.364262 -2.205228 14 6 0 -0.213952 1.629871 -1.993193 15 1 0 -0.382904 2.268464 -2.896781 16 1 0 -0.098889 2.313733 -1.113945 17 6 0 1.041207 0.774097 -2.171800 18 1 0 1.497307 0.958890 -3.177463 19 1 0 1.808184 1.033663 -1.399757 20 6 0 -1.496676 -0.241081 -2.934665 21 1 0 -2.386818 -0.276633 -3.569678 22 6 0 -0.392158 -0.994680 -3.078893 23 1 0 -0.226971 -1.755095 -3.847505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397400 0.000000 3 C 1.398041 2.284264 0.000000 4 O 2.218876 3.402081 1.220250 0.000000 5 O 2.217035 1.219451 3.401217 4.415392 0.000000 6 C 2.398131 2.411117 1.509983 2.508525 3.621005 7 H 3.121831 3.165783 2.147530 2.895679 4.317120 8 C 2.398303 1.509598 2.412296 3.623729 2.505970 9 H 3.122301 2.151561 3.164000 4.338141 2.866323 10 C 3.524492 3.517440 2.551463 3.200200 4.670317 11 H 4.063511 4.364048 2.841975 3.066008 5.553814 12 C 3.521701 2.543595 3.521175 4.649973 3.225803 13 H 4.056418 2.830713 4.364251 5.533264 3.088871 14 C 4.675017 4.275574 3.852150 4.628113 5.317938 15 H 5.575350 5.233961 4.706665 5.343002 6.249825 16 H 5.062978 4.715420 4.127891 4.839582 5.785831 17 C 4.677219 3.848926 4.284929 5.309883 4.642651 18 H 5.564812 4.695448 5.229751 6.215310 5.363944 19 H 5.086096 4.142719 4.747600 5.819552 4.847124 20 C 3.538441 3.461439 2.992446 3.631751 4.419994 21 H 4.085817 4.266770 3.499226 3.820082 5.174484 22 C 3.534625 2.982272 3.465702 4.370863 3.684761 23 H 4.074420 3.482841 4.265430 5.111880 3.882606 6 7 8 9 10 6 C 0.000000 7 H 1.121492 0.000000 8 C 1.548367 2.217741 0.000000 9 H 2.216116 2.362254 1.120950 0.000000 10 C 1.538198 2.187173 2.520750 3.295581 0.000000 11 H 2.194261 2.529785 3.502009 4.213960 1.118329 12 C 2.524019 3.302049 1.538249 2.187885 2.580983 13 H 3.503383 4.218944 2.192980 2.530615 3.698592 14 C 2.467161 2.711006 2.903938 3.304199 1.539754 15 H 3.449899 3.721798 3.933992 4.392252 2.179483 16 H 2.690006 2.447095 3.280549 3.369904 2.184141 17 C 2.914061 3.321452 2.470056 2.715500 2.513609 18 H 3.933639 4.404455 3.449738 3.732976 3.262260 19 H 3.315096 3.417531 2.710909 2.472569 3.286120 20 C 2.473887 3.451379 2.863233 3.882702 1.506299 21 H 3.316187 4.255502 3.882208 4.931408 2.258226 22 C 2.864131 3.885593 2.473170 3.450715 2.396617 23 H 3.880164 4.931910 3.313514 4.254193 3.449366 11 12 13 14 15 11 H 0.000000 12 C 3.698807 0.000000 13 H 4.816005 1.118058 0.000000 14 C 2.207234 2.512796 3.497484 0.000000 15 H 2.516604 3.278114 4.187205 1.119293 0.000000 16 H 2.549409 3.269555 4.188230 1.119814 1.805885 17 C 3.498180 1.538206 2.205743 1.529599 2.187881 18 H 4.169094 2.173452 2.519785 2.186577 2.308454 19 H 4.207045 2.184481 2.539754 2.190129 2.926889 20 C 2.189604 2.394572 3.356633 2.456056 2.745859 21 H 2.473260 3.447410 4.334731 3.292629 3.308471 22 C 3.357857 1.505544 2.189534 2.845834 3.268235 23 H 4.335749 2.257539 2.473729 3.859616 4.137296 16 17 18 19 20 16 H 0.000000 17 C 2.188459 0.000000 18 H 2.939651 1.119613 0.000000 19 H 2.314562 1.118784 1.806232 0.000000 20 C 3.434517 2.837852 3.234627 3.860443 0.000000 21 H 4.239721 3.848305 4.094725 4.901375 1.094010 22 C 3.859096 2.450699 2.719601 3.431498 1.344869 23 H 4.903480 3.288324 3.284479 4.232080 2.176617 21 22 23 21 H 0.000000 22 C 2.176035 0.000000 23 H 2.632104 1.093747 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 8 0 2.203879 0.008694 0.113069 2 6 0 1.455771 -1.138594 -0.164046 3 6 0 1.453028 1.145367 -0.201122 4 8 0 1.982677 2.215615 0.049983 5 8 0 2.026189 -2.199498 0.026128 6 6 0 0.103633 0.765883 -0.762523 7 1 0 0.030723 1.159669 -1.810074 8 6 0 0.107398 -0.782341 -0.741854 9 1 0 0.035098 -1.202372 -1.778616 10 6 0 -1.080018 1.287828 0.069701 11 1 0 -1.077125 2.405923 0.092381 12 6 0 -1.068485 -1.292839 0.108381 13 1 0 -1.052562 -2.409525 0.161432 14 6 0 -2.357853 0.745490 -0.596520 15 1 0 -3.251374 1.147295 -0.055235 16 1 0 -2.410881 1.112304 -1.653223 17 6 0 -2.356076 -0.783711 -0.561674 18 1 0 -3.236043 -1.159900 0.019423 19 1 0 -2.430780 -1.201486 -1.596836 20 6 0 -1.000815 0.689564 1.449826 21 1 0 -0.961066 1.346091 2.324040 22 6 0 -0.991678 -0.655122 1.470028 23 1 0 -0.937376 -1.285632 2.362099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3067772 0.8790692 0.6582284 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 472.9091565421 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004719 0.000610 0.000639 Ang= -0.55 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) = -0.159835962438 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000770180 0.000033725 0.000389457 2 6 0.001044523 0.000179375 0.006116564 3 6 -0.002818988 -0.001082626 -0.006380359 4 8 0.001200416 0.000448330 0.002236232 5 8 0.000448186 -0.001465314 -0.002444857 6 6 0.000817421 0.001994168 0.000059436 7 1 0.000384194 0.000404991 -0.000391809 8 6 0.000362311 0.001080997 -0.004075866 9 1 0.000299252 -0.000149760 -0.000166506 10 6 0.001287048 -0.001331458 -0.001200073 11 1 0.000276223 -0.000304038 -0.000039910 12 6 -0.001739638 0.000957052 -0.000006318 13 1 -0.000172012 0.000019640 -0.000035466 14 6 0.000295873 -0.002623046 0.000580735 15 1 0.000054069 -0.000596935 0.000030274 16 1 0.000076615 -0.000430503 -0.000265186 17 6 -0.002388274 -0.000272063 0.000041721 18 1 -0.000199134 0.000259831 0.000199388 19 1 -0.000381085 0.000091336 0.000279964 20 6 0.001597001 0.000915294 0.002204929 21 1 0.000221802 0.000101938 0.000379031 22 6 -0.000011404 0.001427816 0.002414717 23 1 0.000115784 0.000341252 0.000073901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380359 RMS 0.001554796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478145 RMS 0.000725820 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= 7.69D-05 DEPred=-3.66D-04 R=-2.10D-01 Trust test=-2.10D-01 RLast= 3.20D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00200 0.00599 0.00647 0.00935 0.01316 Eigenvalues --- 0.01596 0.01672 0.02043 0.02412 0.02927 Eigenvalues --- 0.03367 0.03842 0.04461 0.04541 0.04631 Eigenvalues --- 0.04861 0.04925 0.05009 0.05058 0.05510 Eigenvalues --- 0.05635 0.06386 0.07463 0.07803 0.07899 Eigenvalues --- 0.08116 0.08222 0.08800 0.09407 0.10532 Eigenvalues --- 0.12325 0.15813 0.15999 0.16364 0.18661 Eigenvalues --- 0.20855 0.22381 0.24570 0.24909 0.24956 Eigenvalues --- 0.25861 0.26375 0.27015 0.28241 0.28851 Eigenvalues --- 0.29668 0.30171 0.35739 0.36782 0.36888 Eigenvalues --- 0.37153 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37240 0.38545 0.45938 Eigenvalues --- 0.59251 0.80641 0.90674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.83554751D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44687 0.55313 Iteration 1 RMS(Cart)= 0.01795450 RMS(Int)= 0.00040069 Iteration 2 RMS(Cart)= 0.00036568 RMS(Int)= 0.00010435 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64070 0.00101 -0.00055 0.00124 0.00050 2.64120 R2 2.64192 0.00038 -0.00016 -0.00002 -0.00017 2.64175 R3 2.30443 0.00139 0.00208 -0.00331 -0.00123 2.30320 R4 2.85273 0.00137 0.00531 -0.00655 -0.00137 2.85135 R5 2.30594 -0.00079 0.00023 -0.00143 -0.00119 2.30475 R6 2.85345 0.00075 0.00331 -0.00438 -0.00088 2.85258 R7 2.11931 -0.00001 0.00121 -0.00168 -0.00047 2.11884 R8 2.92599 -0.00028 0.00178 -0.00328 -0.00133 2.92466 R9 2.90677 -0.00292 -0.00260 0.00017 -0.00238 2.90439 R10 2.11829 0.00006 -0.00016 0.00037 0.00020 2.11849 R11 2.90687 -0.00243 -0.00164 -0.00257 -0.00422 2.90265 R12 2.11333 -0.00040 -0.00084 0.00084 0.00000 2.11333 R13 2.90971 -0.00269 -0.00151 -0.00294 -0.00445 2.90526 R14 2.84649 -0.00348 -0.00281 -0.00218 -0.00498 2.84151 R15 2.11282 -0.00015 -0.00079 0.00103 0.00024 2.11306 R16 2.90679 -0.00180 0.00065 -0.00443 -0.00380 2.90298 R17 2.84507 -0.00266 0.00019 -0.00527 -0.00510 2.83997 R18 2.11516 -0.00037 -0.00158 0.00221 0.00063 2.11579 R19 2.11614 -0.00046 -0.00041 -0.00041 -0.00081 2.11533 R20 2.89052 -0.00290 -0.00354 0.00081 -0.00277 2.88775 R21 2.11576 -0.00022 -0.00011 -0.00029 -0.00040 2.11536 R22 2.11420 -0.00005 -0.00074 0.00151 0.00076 2.11496 R23 2.06738 -0.00040 -0.00056 0.00032 -0.00024 2.06714 R24 2.54143 -0.00165 -0.00012 -0.00167 -0.00180 2.53963 R25 2.06688 -0.00027 -0.00036 0.00015 -0.00021 2.06667 A1 1.91286 0.00002 0.00151 -0.00276 -0.00118 1.91168 A2 2.01853 0.00049 0.00170 0.00042 0.00249 2.02102 A3 1.93942 -0.00039 -0.00082 0.00075 0.00016 1.93958 A4 2.32240 0.00003 0.00067 -0.00137 -0.00033 2.32206 A5 2.01943 0.00024 0.00013 0.00177 0.00121 2.02065 A6 1.93818 0.00004 -0.00012 0.00050 0.00029 1.93847 A7 2.32515 -0.00023 -0.00042 -0.00123 -0.00232 2.32283 A8 1.89350 0.00060 0.00114 0.00575 0.00685 1.90036 A9 1.81745 0.00018 -0.00060 0.00035 -0.00004 1.81740 A10 1.98366 -0.00072 -0.00011 -0.00594 -0.00623 1.97743 A11 1.94306 -0.00014 -0.00074 0.00008 -0.00072 1.94233 A12 1.91367 -0.00015 0.00063 -0.00187 -0.00121 1.91246 A13 1.91128 0.00025 -0.00041 0.00178 0.00141 1.91269 A14 1.81651 0.00016 -0.00042 0.00057 0.00017 1.81668 A15 1.89990 -0.00044 0.00203 -0.00692 -0.00488 1.89501 A16 1.97459 0.00063 0.00190 0.00273 0.00453 1.97912 A17 1.94139 0.00035 0.00085 -0.00004 0.00079 1.94218 A18 1.91491 -0.00065 0.00032 -0.00182 -0.00138 1.91352 A19 1.91512 -0.00003 -0.00437 0.00514 0.00076 1.91588 A20 1.92648 0.00002 0.00162 -0.00235 -0.00077 1.92571 A21 1.85980 -0.00026 -0.00180 0.00370 0.00195 1.86175 A22 1.89704 0.00002 -0.00510 0.00709 0.00201 1.89905 A23 1.94236 0.00014 0.00063 0.00108 0.00168 1.94404 A24 1.95884 0.00004 -0.00089 0.00098 0.00010 1.95894 A25 1.87568 0.00002 0.00541 -0.01037 -0.00494 1.87074 A26 1.92496 -0.00014 -0.00161 0.00366 0.00202 1.92697 A27 1.86426 0.00004 0.00020 -0.00393 -0.00367 1.86059 A28 1.89687 -0.00002 0.00167 -0.00230 -0.00062 1.89625 A29 1.94247 0.00020 0.00232 -0.00270 -0.00042 1.94204 A30 1.95996 0.00018 0.00113 -0.00189 -0.00076 1.95920 A31 1.87180 -0.00026 -0.00377 0.00710 0.00332 1.87511 A32 1.90373 -0.00022 0.00239 -0.00587 -0.00350 1.90022 A33 1.90945 -0.00008 -0.00296 0.00550 0.00250 1.91195 A34 1.91911 0.00049 0.00226 -0.00290 -0.00053 1.91857 A35 1.87648 0.00026 0.00071 0.00132 0.00204 1.87853 A36 1.92708 -0.00031 -0.00205 0.00027 -0.00183 1.92526 A37 1.92734 -0.00014 -0.00038 0.00175 0.00134 1.92867 A38 1.91963 -0.00003 -0.00105 0.00232 0.00136 1.92099 A39 1.89716 0.00026 -0.00076 0.00345 0.00265 1.89981 A40 1.91277 0.00002 0.00435 -0.00818 -0.00385 1.90892 A41 1.92498 -0.00035 -0.00167 0.00285 0.00116 1.92614 A42 1.93068 0.00000 -0.00126 -0.00131 -0.00261 1.92807 A43 1.87787 0.00012 0.00046 0.00084 0.00132 1.87920 A44 2.08946 -0.00027 -0.00056 0.00064 0.00006 2.08952 A45 1.99461 0.00014 0.00070 -0.00094 -0.00021 1.99440 A46 2.19911 0.00012 -0.00014 0.00031 0.00015 2.19926 A47 1.99280 0.00024 0.00007 0.00109 0.00118 1.99398 A48 2.08979 -0.00019 0.00033 -0.00103 -0.00071 2.08909 A49 2.20059 -0.00005 -0.00041 -0.00006 -0.00048 2.20011 D1 3.09790 0.00139 0.03468 0.02185 0.05653 -3.12876 D2 0.02652 -0.00017 -0.00795 0.02448 0.01652 0.04304 D3 3.09168 0.00106 0.03121 0.02511 0.05646 -3.13504 D4 -0.02305 -0.00048 -0.00827 -0.00859 -0.01686 -0.03991 D5 -0.01899 0.00071 0.01994 -0.02945 -0.00951 -0.02850 D6 2.05270 0.00100 0.02167 -0.03247 -0.01081 2.04189 D7 -2.09658 0.00107 0.01882 -0.02905 -0.01033 -2.10691 D8 -3.07392 -0.00124 -0.03267 -0.02633 -0.05896 -3.13288 D9 -1.00223 -0.00096 -0.03094 -0.02935 -0.06026 -1.06249 D10 1.13168 -0.00089 -0.03379 -0.02593 -0.05978 1.07190 D11 -2.06062 0.00069 0.02074 -0.01271 0.00798 -2.05264 D12 0.01047 0.00090 0.02011 -0.00974 0.01036 0.02083 D13 2.08905 0.00093 0.01917 -0.01051 0.00875 2.09779 D14 1.11419 -0.00123 -0.02805 -0.05446 -0.08252 1.03166 D15 -3.09791 -0.00102 -0.02868 -0.05149 -0.08014 3.10513 D16 -1.01933 -0.00099 -0.02962 -0.05226 -0.08176 -1.10109 D17 0.00489 -0.00092 -0.02299 0.02252 -0.00049 0.00440 D18 -2.03818 -0.00067 -0.02555 0.03035 0.00477 -2.03341 D19 2.12274 -0.00041 -0.02082 0.02513 0.00423 2.12698 D20 2.04176 -0.00019 -0.02234 0.02950 0.00720 2.04896 D21 -0.00130 0.00006 -0.02490 0.03734 0.01246 0.01116 D22 -2.12357 0.00032 -0.02017 0.03212 0.01192 -2.11165 D23 -2.12233 -0.00030 -0.02230 0.02841 0.00616 -2.11618 D24 2.11778 -0.00005 -0.02486 0.03624 0.01142 2.12920 D25 -0.00448 0.00020 -0.02014 0.03103 0.01088 0.00640 D26 1.08509 0.00000 0.01317 -0.01800 -0.00496 1.08013 D27 -3.08684 0.00002 0.01375 -0.01577 -0.00217 -3.08902 D28 -1.07022 -0.00008 0.01663 -0.02244 -0.00593 -1.07615 D29 -1.03724 -0.00017 0.01131 -0.01995 -0.00863 -1.04587 D30 1.07401 -0.00015 0.01190 -0.01772 -0.00584 1.06817 D31 3.09063 -0.00025 0.01477 -0.02439 -0.00960 3.08103 D32 3.10924 -0.00005 0.01208 -0.02000 -0.00787 3.10137 D33 -1.06270 -0.00004 0.01267 -0.01776 -0.00508 -1.06778 D34 0.95392 -0.00013 0.01555 -0.02443 -0.00883 0.94509 D35 -1.08483 0.00012 0.01388 -0.01850 -0.00456 -1.08939 D36 3.08512 -0.00007 0.01188 -0.01491 -0.00296 3.08216 D37 1.07079 0.00023 0.01535 -0.02001 -0.00462 1.06617 D38 -3.10469 -0.00005 0.01304 -0.01968 -0.00662 -3.11130 D39 1.06526 -0.00023 0.01104 -0.01609 -0.00501 1.06025 D40 -0.94906 0.00007 0.01451 -0.02119 -0.00667 -0.95573 D41 1.04056 -0.00004 0.01461 -0.02180 -0.00719 1.03337 D42 -1.07268 -0.00022 0.01262 -0.01822 -0.00558 -1.07826 D43 -3.08701 0.00008 0.01609 -0.02331 -0.00724 -3.09425 D44 -3.08817 -0.00009 0.01539 -0.03666 -0.02122 -3.10939 D45 -1.04004 0.00005 0.01592 -0.03530 -0.01936 -1.05940 D46 1.07947 0.00013 0.01498 -0.03145 -0.01643 1.06304 D47 -0.98710 -0.00015 0.01660 -0.03657 -0.01997 -1.00707 D48 1.06102 -0.00001 0.01713 -0.03522 -0.01810 1.04292 D49 -3.10265 0.00007 0.01619 -0.03137 -0.01518 -3.11783 D50 1.16407 0.00000 0.01956 -0.04164 -0.02210 1.14197 D51 -3.07099 0.00014 0.02009 -0.04029 -0.02023 -3.09122 D52 -0.95148 0.00023 0.01915 -0.03644 -0.01731 -0.96879 D53 2.14832 0.00009 -0.00053 0.00103 0.00044 2.14876 D54 -0.99772 -0.00007 -0.00177 0.00306 0.00120 -0.99652 D55 0.01248 0.00003 0.00155 -0.00160 -0.00006 0.01243 D56 -3.13356 -0.00013 0.00030 0.00044 0.00071 -3.13285 D57 -2.12855 -0.00019 -0.00243 0.00355 0.00116 -2.12739 D58 1.00859 -0.00035 -0.00367 0.00559 0.00192 1.01051 D59 -1.05672 -0.00024 0.01546 -0.03245 -0.01700 -1.07372 D60 3.11732 0.00005 0.01862 -0.03952 -0.02092 3.09640 D61 1.06941 -0.00025 0.01603 -0.03789 -0.02186 1.04755 D62 3.12440 -0.00021 0.01596 -0.03287 -0.01691 3.10749 D63 1.01525 0.00008 0.01912 -0.03995 -0.02083 0.99442 D64 -1.03265 -0.00022 0.01653 -0.03831 -0.02177 -1.05442 D65 0.97435 -0.00038 0.01564 -0.03357 -0.01792 0.95644 D66 -1.13479 -0.00009 0.01880 -0.04065 -0.02184 -1.15664 D67 3.10048 -0.00039 0.01621 -0.03901 -0.02278 3.07771 D68 1.00109 0.00020 -0.00021 -0.00041 -0.00055 1.00054 D69 -2.14283 0.00000 -0.00255 0.00014 -0.00237 -2.14519 D70 3.13562 0.00012 -0.00034 0.00137 0.00106 3.13668 D71 -0.00829 -0.00007 -0.00268 0.00192 -0.00075 -0.00905 D72 -1.00834 0.00030 0.00068 0.00165 0.00233 -1.00602 D73 2.13093 0.00011 -0.00166 0.00220 0.00051 2.13144 D74 -0.01506 -0.00010 -0.02427 0.04779 0.02354 0.00848 D75 2.07727 -0.00002 -0.02692 0.05533 0.02843 2.10570 D76 -2.13050 -0.00010 -0.02820 0.05736 0.02916 -2.10134 D77 -2.11655 0.00006 -0.02739 0.05678 0.02940 -2.08716 D78 -0.02422 0.00014 -0.03004 0.06433 0.03429 0.01007 D79 2.05119 0.00006 -0.03131 0.06635 0.03502 2.08621 D80 2.09372 0.00002 -0.02674 0.05389 0.02718 2.12089 D81 -2.09713 0.00010 -0.02939 0.06144 0.03207 -2.06507 D82 -0.02172 0.00002 -0.03066 0.06346 0.03280 0.01108 D83 -0.00436 0.00009 -0.00403 0.00742 0.00339 -0.00097 D84 3.13973 0.00030 -0.00151 0.00683 0.00534 -3.13812 D85 3.13245 -0.00008 -0.00536 0.00961 0.00421 3.13666 D86 -0.00664 0.00013 -0.00285 0.00902 0.00616 -0.00048 Item Value Threshold Converged? Maximum Force 0.003478 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.121889 0.001800 NO RMS Displacement 0.017963 0.001200 NO Predicted change in Energy=-3.617073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.752050 -2.363694 -0.109827 2 6 0 -0.389749 -2.342230 -0.421499 3 6 0 -2.265249 -1.064637 -0.167707 4 8 0 -3.451167 -0.950812 0.093278 5 8 0 0.172150 -3.423771 -0.418386 6 6 0 -1.179754 -0.066249 -0.489524 7 1 0 -1.076407 0.646912 0.369490 8 6 0 0.092137 -0.931943 -0.657235 9 1 0 0.859789 -0.682125 0.120629 10 6 0 -1.441784 0.720665 -1.783465 11 1 0 -2.382009 1.319029 -1.690782 12 6 0 0.682813 -0.715467 -2.058516 13 1 0 1.585335 -1.359175 -2.204915 14 6 0 -0.219752 1.627217 -2.003453 15 1 0 -0.387400 2.244454 -2.922410 16 1 0 -0.113667 2.329331 -1.138120 17 6 0 1.039356 0.775388 -2.159091 18 1 0 1.518489 0.966471 -3.152557 19 1 0 1.786459 1.032724 -1.366502 20 6 0 -1.492455 -0.244088 -2.935717 21 1 0 -2.382081 -0.283886 -3.570983 22 6 0 -0.385566 -0.992777 -3.078424 23 1 0 -0.215204 -1.749409 -3.849479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397664 0.000000 3 C 1.397953 2.283452 0.000000 4 O 2.219118 3.401958 1.219619 0.000000 5 O 2.218449 1.218799 3.401362 4.416531 0.000000 6 C 2.397905 2.410150 1.509518 2.506278 3.620173 7 H 3.122497 3.167354 2.152052 2.875500 4.330139 8 C 2.398039 1.508872 2.411330 3.621964 2.504527 9 H 3.114882 2.147370 3.161537 4.319407 2.877500 10 C 3.522868 3.513268 2.544813 3.217704 4.652372 11 H 4.056935 4.357178 2.831123 3.078660 5.535059 12 C 3.527407 2.544911 3.519680 4.666411 3.207134 13 H 4.066521 2.836887 4.366230 5.551108 3.074302 14 C 4.675589 4.276445 3.847090 4.635143 5.308342 15 H 5.568475 5.224196 4.697317 5.356376 6.221897 16 H 5.076039 4.734263 4.134008 4.838862 5.804988 17 C 4.673893 3.844621 4.274543 5.312036 4.627638 18 H 5.571771 4.695482 5.229857 6.237699 5.344393 19 H 5.063195 4.125437 4.717242 5.787754 4.833763 20 C 3.542001 3.455352 2.988711 3.675707 4.383862 21 H 4.086825 4.257396 3.493639 3.874860 5.130482 22 C 3.543904 2.979982 3.465638 4.411277 3.646447 23 H 4.089528 3.483239 4.269315 5.162804 3.837438 6 7 8 9 10 6 C 0.000000 7 H 1.121242 0.000000 8 C 1.547662 2.216403 0.000000 9 H 2.216150 2.361593 1.121058 0.000000 10 C 1.536938 2.184984 2.520401 3.300095 0.000000 11 H 2.192587 2.530032 3.500928 4.218421 1.118326 12 C 2.520392 3.293349 1.536017 2.186573 2.579155 13 H 3.501419 4.211510 2.192597 2.528431 3.696864 14 C 2.466052 2.706606 2.908415 3.318160 1.537398 15 H 3.447623 3.723369 3.930709 4.402320 2.175052 16 H 2.701115 2.455665 3.302955 3.406013 2.183614 17 C 2.901768 3.299498 2.463286 2.711772 2.510009 18 H 3.929220 4.386390 3.444574 3.723640 3.270787 19 H 3.282568 3.370241 2.689555 2.451731 3.269983 20 C 2.472503 3.448387 2.859294 3.881517 1.503663 21 H 3.314868 4.254233 3.877069 4.929129 2.255771 22 C 2.862096 3.879942 2.468614 3.446933 2.393408 23 H 3.879779 4.927852 3.309552 4.249289 3.445893 11 12 13 14 15 11 H 0.000000 12 C 3.696964 0.000000 13 H 4.814243 1.118185 0.000000 14 C 2.206377 2.511140 3.495348 0.000000 15 H 2.520275 3.263863 4.170446 1.119629 0.000000 16 H 2.543919 3.279071 4.198777 1.119383 1.807159 17 C 3.495798 1.536193 2.203758 1.528133 2.185508 18 H 4.180307 2.173521 2.512194 2.185980 2.306214 19 H 4.190854 2.180159 2.542551 2.187238 2.935097 20 C 2.187351 2.392379 3.354145 2.447585 2.722896 21 H 2.470727 3.444909 4.331603 3.284073 3.285103 22 C 3.354964 1.502846 2.186713 2.836798 3.240989 23 H 4.332474 2.254555 2.469578 3.848303 4.103663 16 17 18 19 20 16 H 0.000000 17 C 2.187826 0.000000 18 H 2.929040 1.119399 0.000000 19 H 2.311671 1.119188 1.807259 0.000000 20 C 3.428542 2.837701 3.252423 3.852787 0.000000 21 H 4.230063 3.849900 4.117392 4.895909 1.093883 22 C 3.856826 2.449894 2.733052 3.427976 1.343914 23 H 4.898765 3.287238 3.296573 4.232268 2.175391 21 22 23 21 H 0.000000 22 C 2.175136 0.000000 23 H 2.630718 1.093637 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 8 0 2.206627 -0.006188 0.109969 2 6 0 1.448172 -1.143871 -0.179664 3 6 0 1.457037 1.139552 -0.172287 4 8 0 2.016484 2.203466 0.034055 5 8 0 1.990856 -2.212988 0.039318 6 6 0 0.107881 0.777900 -0.744677 7 1 0 0.032146 1.191162 -1.784226 8 6 0 0.103807 -0.769732 -0.753595 9 1 0 0.037566 -1.170381 -1.798517 10 6 0 -1.068540 1.291424 0.100606 11 1 0 -1.053149 2.408554 0.149980 12 6 0 -1.079635 -1.287603 0.077442 13 1 0 -1.076699 -2.405427 0.105700 14 6 0 -2.352101 0.777630 -0.571762 15 1 0 -3.237170 1.160137 -0.002631 16 1 0 -2.417533 1.183131 -1.613063 17 6 0 -2.354047 -0.750377 -0.591250 18 1 0 -3.245270 -1.145739 -0.041282 19 1 0 -2.408883 -1.128327 -1.643262 20 6 0 -0.997865 0.660511 1.463674 21 1 0 -0.951784 1.295282 2.353350 22 6 0 -1.002971 -0.683337 1.451317 23 1 0 -0.961387 -1.335300 2.328389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080966 0.8801412 0.6585852 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 473.0923957548 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006605 0.000513 0.004197 Ang= -0.90 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) = -0.160108756029 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000750047 -0.000228173 -0.001031703 2 6 -0.000432790 -0.000056085 0.000998002 3 6 -0.000136962 -0.000129009 0.003292687 4 8 -0.000884319 -0.000043265 -0.001010998 5 8 0.001076496 -0.002402596 -0.000254139 6 6 0.000059152 0.001580852 -0.002455839 7 1 -0.000216830 0.000026465 0.000020788 8 6 0.000670105 0.000968567 -0.000838735 9 1 0.000420430 0.000307308 -0.000111418 10 6 0.000392100 0.000016609 -0.000403595 11 1 0.000189345 -0.000081228 0.000012273 12 6 -0.000090948 -0.000211662 0.000080720 13 1 -0.000072036 -0.000122846 0.000083554 14 6 0.000584466 -0.000778286 0.000119579 15 1 0.000174617 -0.000173609 0.000209635 16 1 0.000115267 -0.000271906 -0.000118953 17 6 -0.000713598 0.000847370 0.000043919 18 1 -0.000179002 0.000252855 0.000116074 19 1 -0.000055153 0.000281380 0.000000598 20 6 -0.000306474 -0.000091358 0.000869813 21 1 0.000145197 0.000126299 0.000125818 22 6 -0.000022155 0.000114062 0.000303341 23 1 0.000033138 0.000068257 -0.000051419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292687 RMS 0.000737811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627667 RMS 0.000390660 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.73D-04 DEPred=-3.62D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.0182D+00 7.0561D-01 Trust test= 7.54D-01 RLast= 2.35D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00222 0.00600 0.00646 0.00936 0.01316 Eigenvalues --- 0.01654 0.01785 0.02042 0.02787 0.03115 Eigenvalues --- 0.03383 0.03848 0.04529 0.04570 0.04650 Eigenvalues --- 0.04860 0.04941 0.05016 0.05062 0.05560 Eigenvalues --- 0.05632 0.06380 0.07456 0.07804 0.07948 Eigenvalues --- 0.08159 0.08259 0.08885 0.09439 0.10534 Eigenvalues --- 0.12328 0.15809 0.16000 0.16353 0.18659 Eigenvalues --- 0.20925 0.22428 0.24604 0.24908 0.24978 Eigenvalues --- 0.25840 0.26352 0.27048 0.28370 0.28736 Eigenvalues --- 0.29661 0.33156 0.35567 0.36839 0.36997 Eigenvalues --- 0.37180 0.37185 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37513 0.38597 0.43806 Eigenvalues --- 0.54641 0.80853 0.94234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.51634492D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61264 0.17838 0.20897 Iteration 1 RMS(Cart)= 0.00533201 RMS(Int)= 0.00005480 Iteration 2 RMS(Cart)= 0.00003523 RMS(Int)= 0.00003823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64120 0.00090 -0.00040 0.00215 0.00170 2.64290 R2 2.64175 0.00061 0.00001 0.00121 0.00117 2.64292 R3 2.30320 0.00263 0.00126 0.00079 0.00205 2.30525 R4 2.85135 0.00214 0.00254 0.00264 0.00519 2.85655 R5 2.30475 0.00064 0.00055 -0.00026 0.00029 2.30503 R6 2.85258 0.00140 0.00159 0.00161 0.00322 2.85579 R7 2.11884 0.00001 0.00064 -0.00041 0.00023 2.11907 R8 2.92466 0.00079 0.00119 0.00083 0.00211 2.92677 R9 2.90439 -0.00088 -0.00006 -0.00208 -0.00213 2.90226 R10 2.11849 0.00028 -0.00014 0.00059 0.00045 2.11894 R11 2.90265 -0.00056 0.00101 -0.00191 -0.00088 2.90177 R12 2.11333 -0.00020 -0.00032 -0.00013 -0.00044 2.11289 R13 2.90526 -0.00035 0.00115 -0.00241 -0.00127 2.90399 R14 2.84151 -0.00078 0.00087 -0.00326 -0.00239 2.83912 R15 2.11306 0.00000 -0.00039 0.00031 -0.00008 2.11298 R16 2.90298 0.00053 0.00172 -0.00061 0.00111 2.90409 R17 2.83997 -0.00024 0.00205 -0.00241 -0.00037 2.83959 R18 2.11579 -0.00029 -0.00084 0.00006 -0.00078 2.11501 R19 2.11533 -0.00025 0.00016 -0.00049 -0.00033 2.11500 R20 2.88775 -0.00128 -0.00026 -0.00371 -0.00399 2.88376 R21 2.11536 -0.00014 0.00012 -0.00024 -0.00013 2.11523 R22 2.11496 0.00003 -0.00058 0.00047 -0.00011 2.11485 R23 2.06714 -0.00020 -0.00012 -0.00033 -0.00044 2.06670 R24 2.53963 -0.00004 0.00065 -0.00080 -0.00017 2.53946 R25 2.06667 -0.00001 -0.00006 -0.00005 -0.00011 2.06657 A1 1.91168 0.00045 0.00103 0.00033 0.00132 1.91300 A2 2.02102 0.00016 -0.00032 0.00092 0.00067 2.02169 A3 1.93958 -0.00052 -0.00037 -0.00092 -0.00116 1.93842 A4 2.32206 0.00038 0.00038 0.00027 0.00073 2.32279 A5 2.02065 0.00002 -0.00042 0.00084 0.00046 2.02111 A6 1.93847 0.00000 -0.00016 0.00027 0.00020 1.93867 A7 2.32283 0.00003 0.00074 -0.00045 0.00033 2.32316 A8 1.90036 -0.00014 -0.00223 0.00055 -0.00166 1.89869 A9 1.81740 -0.00003 -0.00021 -0.00004 -0.00023 1.81717 A10 1.97743 0.00021 0.00237 -0.00061 0.00168 1.97911 A11 1.94233 0.00009 0.00000 0.00066 0.00064 1.94297 A12 1.91246 -0.00013 0.00071 -0.00131 -0.00061 1.91185 A13 1.91269 0.00001 -0.00070 0.00085 0.00023 1.91292 A14 1.81668 0.00013 -0.00022 0.00052 0.00031 1.81699 A15 1.89501 0.00010 0.00266 0.00060 0.00326 1.89828 A16 1.97912 0.00010 -0.00104 0.00084 -0.00025 1.97886 A17 1.94218 0.00011 0.00002 0.00048 0.00048 1.94266 A18 1.91352 -0.00025 0.00066 -0.00128 -0.00054 1.91298 A19 1.91588 -0.00016 -0.00195 -0.00105 -0.00301 1.91287 A20 1.92571 -0.00006 0.00091 -0.00033 0.00056 1.92628 A21 1.86175 -0.00010 -0.00143 -0.00033 -0.00172 1.86002 A22 1.89905 -0.00004 -0.00270 0.00039 -0.00232 1.89672 A23 1.94404 0.00005 -0.00041 0.00024 -0.00021 1.94383 A24 1.95894 -0.00002 -0.00038 0.00065 0.00027 1.95921 A25 1.87074 0.00017 0.00396 -0.00067 0.00332 1.87406 A26 1.92697 -0.00006 -0.00139 0.00072 -0.00069 1.92628 A27 1.86059 -0.00006 0.00149 -0.00166 -0.00011 1.86048 A28 1.89625 -0.00008 0.00087 -0.00106 -0.00020 1.89605 A29 1.94204 0.00015 0.00104 0.00045 0.00144 1.94349 A30 1.95920 0.00006 0.00072 -0.00027 0.00045 1.95965 A31 1.87511 -0.00001 -0.00271 0.00174 -0.00095 1.87417 A32 1.90022 -0.00006 0.00226 -0.00113 0.00108 1.90130 A33 1.91195 -0.00005 -0.00208 0.00129 -0.00085 1.91110 A34 1.91857 0.00039 0.00106 0.00059 0.00182 1.92040 A35 1.87853 0.00011 -0.00052 0.00085 0.00035 1.87887 A36 1.92526 -0.00025 -0.00007 -0.00076 -0.00086 1.92440 A37 1.92867 -0.00015 -0.00066 -0.00083 -0.00154 1.92713 A38 1.92099 -0.00008 -0.00092 0.00051 -0.00024 1.92075 A39 1.89981 0.00023 -0.00131 0.00244 0.00108 1.90089 A40 1.90892 0.00016 0.00314 -0.00081 0.00227 1.91118 A41 1.92614 -0.00023 -0.00108 -0.00069 -0.00181 1.92433 A42 1.92807 -0.00006 0.00053 -0.00166 -0.00118 1.92689 A43 1.87920 -0.00001 -0.00034 0.00027 -0.00005 1.87915 A44 2.08952 -0.00014 -0.00024 -0.00032 -0.00058 2.08894 A45 1.99440 0.00007 0.00035 -0.00019 0.00020 1.99460 A46 2.19926 0.00007 -0.00011 0.00050 0.00036 2.19962 A47 1.99398 -0.00003 -0.00043 0.00078 0.00039 1.99436 A48 2.08909 0.00002 0.00040 -0.00053 -0.00014 2.08894 A49 2.20011 0.00001 0.00003 -0.00026 -0.00025 2.19987 D1 -3.12876 -0.00003 -0.00879 0.00560 -0.00323 -3.13199 D2 0.04304 -0.00034 -0.00940 -0.00188 -0.01129 0.03174 D3 -3.13504 -0.00032 -0.01008 -0.00543 -0.01552 3.13262 D4 -0.03991 0.00048 0.00341 0.00682 0.01025 -0.02966 D5 -0.02850 0.00007 0.01122 -0.00355 0.00768 -0.02082 D6 2.04189 0.00031 0.01237 -0.00244 0.00993 2.05182 D7 -2.10691 0.00024 0.01111 -0.00278 0.00827 -2.09863 D8 -3.13288 -0.00030 0.01050 -0.01276 -0.00225 -3.13513 D9 -1.06249 -0.00007 0.01165 -0.01166 0.00000 -1.06249 D10 1.07190 -0.00013 0.01039 -0.01199 -0.00165 1.07025 D11 -2.05264 -0.00046 0.00474 -0.00974 -0.00500 -2.05763 D12 0.02083 -0.00043 0.00358 -0.00873 -0.00517 0.01566 D13 2.09779 -0.00033 0.00385 -0.00805 -0.00415 2.09365 D14 1.03166 0.00053 0.02137 0.00543 0.02678 1.05844 D15 3.10513 0.00055 0.02021 0.00643 0.02661 3.13174 D16 -1.10109 0.00065 0.02048 0.00712 0.02763 -1.07346 D17 0.00440 0.00021 -0.00849 0.00707 -0.00143 0.00297 D18 -2.03341 -0.00003 -0.01150 0.00584 -0.00567 -2.03908 D19 2.12698 0.00028 -0.00951 0.00771 -0.00184 2.12514 D20 2.04896 0.00008 -0.01123 0.00801 -0.00321 2.04575 D21 0.01116 -0.00017 -0.01423 0.00678 -0.00745 0.00371 D22 -2.11165 0.00014 -0.01224 0.00865 -0.00362 -2.11526 D23 -2.11618 -0.00002 -0.01081 0.00738 -0.00340 -2.11958 D24 2.12920 -0.00027 -0.01382 0.00615 -0.00764 2.12156 D25 0.00640 0.00004 -0.01182 0.00801 -0.00381 0.00259 D26 1.08013 -0.00005 0.00690 -0.00445 0.00240 1.08254 D27 -3.08902 -0.00008 0.00604 -0.00455 0.00141 -3.08760 D28 -1.07615 0.00005 0.00858 -0.00531 0.00325 -1.07290 D29 -1.04587 0.00009 0.00762 -0.00379 0.00383 -1.04203 D30 1.06817 0.00005 0.00676 -0.00389 0.00284 1.07101 D31 3.08103 0.00018 0.00930 -0.00465 0.00468 3.08571 D32 3.10137 0.00005 0.00761 -0.00432 0.00328 3.10465 D33 -1.06778 0.00001 0.00675 -0.00442 0.00229 -1.06548 D34 0.94509 0.00014 0.00929 -0.00517 0.00413 0.94921 D35 -1.08939 0.00003 0.00701 -0.00422 0.00283 -1.08656 D36 3.08216 -0.00008 0.00564 -0.00416 0.00155 3.08371 D37 1.06617 0.00001 0.00759 -0.00481 0.00281 1.06898 D38 -3.11130 -0.00003 0.00749 -0.00455 0.00296 -3.10834 D39 1.06025 -0.00013 0.00611 -0.00448 0.00168 1.06193 D40 -0.95573 -0.00005 0.00807 -0.00513 0.00293 -0.95280 D41 1.03337 0.00011 0.00831 -0.00363 0.00467 1.03804 D42 -1.07826 0.00000 0.00693 -0.00356 0.00339 -1.07488 D43 -3.09425 0.00009 0.00888 -0.00421 0.00465 -3.08960 D44 -3.10939 0.00004 0.01403 -0.00853 0.00553 -3.10386 D45 -1.05940 0.00011 0.01351 -0.00743 0.00608 -1.05331 D46 1.06304 0.00014 0.01203 -0.00725 0.00479 1.06782 D47 -1.00707 -0.00007 0.01401 -0.00900 0.00501 -1.00206 D48 1.04292 0.00000 0.01348 -0.00791 0.00556 1.04848 D49 -3.11783 0.00004 0.01200 -0.00773 0.00427 -3.11356 D50 1.14197 0.00005 0.01595 -0.00850 0.00745 1.14942 D51 -3.09122 0.00012 0.01543 -0.00740 0.00800 -3.08322 D52 -0.96879 0.00015 0.01394 -0.00722 0.00670 -0.96208 D53 2.14876 -0.00004 -0.00037 0.00127 0.00086 2.14962 D54 -0.99652 -0.00026 -0.00114 -0.00213 -0.00330 -0.99982 D55 0.01243 0.00008 0.00061 0.00099 0.00159 0.01402 D56 -3.13285 -0.00014 -0.00016 -0.00241 -0.00257 -3.13542 D57 -2.12739 -0.00008 -0.00137 0.00074 -0.00059 -2.12798 D58 1.01051 -0.00030 -0.00213 -0.00266 -0.00475 1.00576 D59 -1.07372 -0.00007 0.01242 -0.00823 0.00418 -1.06954 D60 3.09640 0.00012 0.01514 -0.00924 0.00587 3.10227 D61 1.04755 -0.00009 0.01452 -0.01049 0.00403 1.05158 D62 3.10749 -0.00004 0.01258 -0.00832 0.00426 3.11176 D63 0.99442 0.00015 0.01529 -0.00933 0.00596 1.00038 D64 -1.05442 -0.00006 0.01468 -0.01058 0.00411 -1.05031 D65 0.95644 -0.00020 0.01285 -0.00943 0.00343 0.95987 D66 -1.15664 -0.00001 0.01556 -0.01044 0.00513 -1.15151 D67 3.07771 -0.00022 0.01495 -0.01170 0.00328 3.08099 D68 1.00054 0.00012 0.00013 -0.00154 -0.00138 0.99916 D69 -2.14519 0.00001 -0.00005 -0.00198 -0.00199 -2.14718 D70 3.13668 0.00002 -0.00054 -0.00156 -0.00210 3.13459 D71 -0.00905 -0.00009 -0.00072 -0.00199 -0.00271 -0.01176 D72 -1.00602 0.00024 -0.00064 0.00003 -0.00065 -1.00667 D73 2.13144 0.00013 -0.00082 -0.00040 -0.00127 2.13017 D74 0.00848 -0.00005 -0.01829 0.01142 -0.00686 0.00161 D75 2.10570 0.00004 -0.02119 0.01434 -0.00683 2.09888 D76 -2.10134 -0.00016 -0.02195 0.01319 -0.00877 -2.11011 D77 -2.08716 -0.00007 -0.02173 0.01294 -0.00882 -2.09597 D78 0.01007 0.00002 -0.02463 0.01585 -0.00878 0.00129 D79 2.08621 -0.00018 -0.02540 0.01470 -0.01073 2.07549 D80 2.12089 0.00004 -0.02063 0.01288 -0.00773 2.11316 D81 -2.06507 0.00013 -0.02353 0.01580 -0.00770 -2.07277 D82 0.01108 -0.00006 -0.02429 0.01464 -0.00965 0.00143 D83 -0.00097 0.00010 -0.00283 0.00495 0.00211 0.00115 D84 -3.13812 0.00022 -0.00264 0.00541 0.00277 -3.13534 D85 3.13666 -0.00014 -0.00366 0.00130 -0.00236 3.13431 D86 -0.00048 -0.00002 -0.00346 0.00176 -0.00170 -0.00219 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.042572 0.001800 NO RMS Displacement 0.005332 0.001200 NO Predicted change in Energy=-6.406569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.751974 -2.365065 -0.113422 2 6 0 -0.386746 -2.342952 -0.416150 3 6 0 -2.265607 -1.065317 -0.166709 4 8 0 -3.456955 -0.955110 0.070750 5 8 0 0.176190 -3.425174 -0.412372 6 6 0 -1.180114 -0.064794 -0.489889 7 1 0 -1.079207 0.648725 0.369278 8 6 0 0.093703 -0.929944 -0.656091 9 1 0 0.863614 -0.674432 0.118023 10 6 0 -1.441081 0.721760 -1.782927 11 1 0 -2.379914 1.321922 -1.690574 12 6 0 0.682341 -0.716289 -2.058153 13 1 0 1.583742 -1.361559 -2.204256 14 6 0 -0.217592 1.625785 -2.000522 15 1 0 -0.384214 2.248464 -2.915480 16 1 0 -0.108431 2.322278 -1.131264 17 6 0 1.038887 0.774944 -2.161987 18 1 0 1.511209 0.966517 -3.158537 19 1 0 1.790168 1.035192 -1.374395 20 6 0 -1.494522 -0.245088 -2.931643 21 1 0 -2.384370 -0.283566 -3.566274 22 6 0 -0.387959 -0.993847 -3.075686 23 1 0 -0.218933 -1.750521 -3.846913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398564 0.000000 3 C 1.398572 2.285758 0.000000 4 O 2.220102 3.404315 1.219772 0.000000 5 O 2.220590 1.219884 3.404651 4.419771 0.000000 6 C 2.399999 2.413477 1.511220 2.508184 3.624600 7 H 3.125467 3.169626 2.152386 2.883590 4.334011 8 C 2.400122 1.511619 2.413330 3.624377 2.508461 9 H 3.122996 2.152371 3.166368 4.329934 2.884520 10 C 3.523122 3.517408 2.546694 3.211193 4.657365 11 H 4.059014 4.362130 2.834456 3.073623 5.540974 12 C 3.525099 2.546596 3.519911 4.660797 3.209803 13 H 4.062710 2.836067 4.365415 5.545222 3.074176 14 C 4.673580 4.276648 3.846981 4.630837 5.309376 15 H 5.568388 5.227596 4.698567 5.349971 6.226538 16 H 5.070347 4.727919 4.130324 4.837223 5.799226 17 C 4.673883 3.847292 4.276374 5.309501 4.631025 18 H 5.569608 4.698458 5.229123 6.229254 5.348892 19 H 5.069376 4.131470 4.724400 5.795002 4.839967 20 C 3.535951 3.457731 2.985332 3.656451 4.387590 21 H 4.081023 4.260851 3.490313 3.850890 5.135491 22 C 3.537765 2.982150 3.463065 4.395486 3.650049 23 H 4.082503 3.485580 4.266413 5.144467 3.841439 6 7 8 9 10 6 C 0.000000 7 H 1.121365 0.000000 8 C 1.548779 2.217948 0.000000 9 H 2.217665 2.363985 1.121294 0.000000 10 C 1.535812 2.183638 2.520605 3.297662 0.000000 11 H 2.191837 2.527454 3.501405 4.216269 1.118093 12 C 2.520443 3.295259 1.535552 2.184114 2.579274 13 H 3.501365 4.213742 2.191649 2.526601 3.696930 14 C 2.463030 2.704252 2.904505 3.308812 1.536728 15 H 3.445013 3.719116 3.928807 4.393465 2.174964 16 H 2.694064 2.448431 3.292962 3.389079 2.182265 17 C 2.902591 3.302962 2.463279 2.707371 2.509333 18 H 3.927914 4.388249 3.445015 3.721282 3.266225 19 H 3.288601 3.379803 2.693644 2.451250 3.272019 20 C 2.468506 3.444919 2.858255 3.878866 1.502398 21 H 3.310927 4.249846 3.876573 4.927090 2.254063 22 C 2.859545 3.878614 2.467899 3.445031 2.392404 23 H 3.877519 4.926735 3.309446 4.248599 3.444685 11 12 13 14 15 11 H 0.000000 12 C 3.696867 0.000000 13 H 4.814095 1.118143 0.000000 14 C 2.205455 2.509684 3.494358 0.000000 15 H 2.518272 3.265319 4.172644 1.119214 0.000000 16 H 2.544244 3.273734 4.193497 1.119209 1.806913 17 C 3.494226 1.536777 2.205289 1.526021 2.182711 18 H 4.173975 2.174789 2.517112 2.182748 2.301107 19 H 4.191869 2.182314 2.544739 2.184477 2.928295 20 C 2.186251 2.392435 3.354297 2.449021 2.729624 21 H 2.468980 3.444763 4.331636 3.285137 3.291706 22 C 3.353984 1.502649 2.186826 2.836807 3.246268 23 H 4.331229 2.254239 2.469666 3.848195 4.109351 16 17 18 19 20 16 H 0.000000 17 C 2.184713 0.000000 18 H 2.927654 1.119331 0.000000 19 H 2.306595 1.119131 1.807124 0.000000 20 C 3.428408 2.837428 3.248675 3.854002 0.000000 21 H 4.230791 3.848526 4.111507 4.895940 1.093648 22 C 3.854296 2.449359 2.730702 3.428648 1.343827 23 H 4.896392 3.286192 3.293865 4.232024 2.175126 21 22 23 21 H 0.000000 22 C 2.175047 0.000000 23 H 2.630557 1.093579 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 8 0 2.205743 -0.001082 0.108052 2 6 0 1.452751 -1.143223 -0.182632 3 6 0 1.455016 1.142534 -0.182728 4 8 0 2.004086 2.208786 0.039695 5 8 0 1.998921 -2.210982 0.040319 6 6 0 0.103273 0.775568 -0.750103 7 1 0 0.025227 1.185241 -1.791033 8 6 0 0.102600 -0.773209 -0.752871 9 1 0 0.028055 -1.178737 -1.795604 10 6 0 -1.072329 1.289820 0.093830 11 1 0 -1.061618 2.407061 0.136128 12 6 0 -1.075411 -1.289440 0.086008 13 1 0 -1.067934 -2.407006 0.121131 14 6 0 -2.353480 0.766933 -0.574582 15 1 0 -3.240422 1.152998 -0.011619 16 1 0 -2.417110 1.161392 -1.620040 17 6 0 -2.354593 -0.759076 -0.580395 18 1 0 -3.242939 -1.148087 -0.021456 19 1 0 -2.417292 -1.145186 -1.628938 20 6 0 -0.992672 0.667944 1.459160 21 1 0 -0.946805 1.308615 2.344317 22 6 0 -0.995082 -0.675875 1.455328 23 1 0 -0.949605 -1.321929 2.336498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072276 0.8808820 0.6587701 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 473.0887954159 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001737 -0.000705 -0.001314 Ang= 0.26 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) = -0.160168939784 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000429000 0.000456902 -0.000146850 2 6 -0.000240413 0.000150809 0.000160982 3 6 0.000261863 -0.000385153 -0.000139514 4 8 0.000053698 -0.000034310 0.000028544 5 8 -0.000260186 0.000265336 0.000011892 6 6 0.000039039 -0.000115982 0.000091040 7 1 -0.000004921 -0.000072831 0.000008974 8 6 -0.000276768 -0.000215715 0.000149560 9 1 -0.000000869 -0.000018258 -0.000011375 10 6 -0.000134919 -0.000004873 0.000142350 11 1 -0.000016720 0.000040187 0.000023018 12 6 0.000035392 -0.000067204 -0.000056192 13 1 -0.000011973 -0.000006360 -0.000017756 14 6 -0.000078794 0.000164925 0.000052833 15 1 -0.000052392 0.000055330 -0.000025867 16 1 -0.000016828 0.000043148 0.000028495 17 6 0.000185029 -0.000040317 -0.000098493 18 1 0.000050529 -0.000009710 0.000031377 19 1 0.000095450 -0.000014347 0.000037317 20 6 -0.000082441 0.000048980 -0.000259715 21 1 -0.000047436 -0.000051915 0.000026629 22 6 0.000062511 -0.000163894 0.000018211 23 1 0.000012148 -0.000024749 -0.000055460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456902 RMS 0.000139776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602468 RMS 0.000092878 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.02D-05 DEPred=-6.41D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 2.0182D+00 2.0732D-01 Trust test= 9.39D-01 RLast= 6.91D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00240 0.00602 0.00642 0.00938 0.01320 Eigenvalues --- 0.01657 0.01794 0.02036 0.02774 0.03014 Eigenvalues --- 0.03393 0.03852 0.04514 0.04588 0.04666 Eigenvalues --- 0.04867 0.04935 0.05019 0.05064 0.05559 Eigenvalues --- 0.05634 0.06387 0.07473 0.07826 0.07973 Eigenvalues --- 0.08163 0.08296 0.08860 0.09459 0.10541 Eigenvalues --- 0.12308 0.15810 0.15998 0.16351 0.18663 Eigenvalues --- 0.20993 0.22402 0.24655 0.24979 0.25001 Eigenvalues --- 0.25861 0.26340 0.27112 0.28394 0.28860 Eigenvalues --- 0.29749 0.33281 0.36183 0.36857 0.37092 Eigenvalues --- 0.37183 0.37208 0.37218 0.37225 0.37230 Eigenvalues --- 0.37231 0.37237 0.37954 0.41672 0.45663 Eigenvalues --- 0.60014 0.81177 0.96252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.12109845D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84664 0.08346 0.02684 0.04306 Iteration 1 RMS(Cart)= 0.00197610 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64290 -0.00060 -0.00034 -0.00106 -0.00141 2.64150 R2 2.64292 -0.00052 -0.00018 -0.00103 -0.00122 2.64170 R3 2.30525 -0.00036 -0.00007 -0.00017 -0.00023 2.30501 R4 2.85655 -0.00037 -0.00029 -0.00058 -0.00086 2.85569 R5 2.30503 -0.00005 0.00006 -0.00006 -0.00001 2.30503 R6 2.85579 -0.00019 -0.00017 -0.00018 -0.00036 2.85544 R7 2.11907 -0.00004 0.00009 -0.00020 -0.00011 2.11896 R8 2.92677 -0.00016 -0.00009 -0.00024 -0.00032 2.92645 R9 2.90226 0.00004 0.00029 -0.00050 -0.00021 2.90206 R10 2.11894 -0.00001 -0.00010 0.00009 0.00000 2.11894 R11 2.90177 0.00013 0.00030 -0.00010 0.00021 2.90198 R12 2.11289 0.00004 0.00000 0.00006 0.00006 2.11295 R13 2.90399 0.00014 0.00039 -0.00012 0.00027 2.90427 R14 2.83912 0.00023 0.00050 -0.00007 0.00043 2.83955 R15 2.11298 0.00000 -0.00007 0.00005 -0.00001 2.11297 R16 2.90409 0.00012 0.00015 0.00010 0.00025 2.90434 R17 2.83959 0.00009 0.00043 -0.00036 0.00007 2.83966 R18 2.11501 0.00006 -0.00005 0.00015 0.00011 2.11511 R19 2.11500 0.00005 0.00008 0.00005 0.00012 2.11512 R20 2.88376 0.00031 0.00053 0.00020 0.00073 2.88449 R21 2.11523 -0.00001 0.00004 -0.00004 0.00000 2.11523 R22 2.11485 0.00009 -0.00009 0.00027 0.00017 2.11502 R23 2.06670 0.00002 0.00004 0.00001 0.00005 2.06675 R24 2.53946 0.00015 0.00014 0.00006 0.00020 2.53966 R25 2.06657 0.00006 0.00000 0.00014 0.00014 2.06670 A1 1.91300 0.00010 0.00000 0.00033 0.00032 1.91332 A2 2.02169 -0.00016 -0.00014 -0.00043 -0.00055 2.02114 A3 1.93842 0.00008 0.00010 0.00003 0.00016 1.93858 A4 2.32279 0.00009 -0.00004 0.00044 0.00042 2.32321 A5 2.02111 -0.00003 -0.00015 -0.00006 -0.00018 2.02093 A6 1.93867 -0.00002 -0.00006 -0.00005 -0.00008 1.93859 A7 2.32316 0.00005 0.00008 0.00015 0.00025 2.32341 A8 1.89869 0.00002 -0.00014 0.00004 -0.00010 1.89860 A9 1.81717 -0.00009 -0.00001 -0.00023 -0.00024 1.81693 A10 1.97911 0.00001 0.00017 -0.00031 -0.00016 1.97896 A11 1.94297 0.00000 -0.00011 0.00003 -0.00008 1.94289 A12 1.91185 -0.00001 0.00023 0.00022 0.00044 1.91229 A13 1.91292 0.00006 -0.00017 0.00024 0.00009 1.91301 A14 1.81699 -0.00008 -0.00009 -0.00005 -0.00013 1.81686 A15 1.89828 0.00000 0.00000 -0.00006 -0.00006 1.89821 A16 1.97886 0.00004 -0.00013 0.00033 0.00019 1.97905 A17 1.94266 0.00001 -0.00006 0.00019 0.00013 1.94278 A18 1.91298 0.00004 0.00021 -0.00010 0.00012 1.91310 A19 1.91287 -0.00002 0.00007 -0.00029 -0.00022 1.91265 A20 1.92628 0.00002 0.00009 -0.00013 -0.00004 1.92623 A21 1.86002 -0.00005 -0.00001 -0.00020 -0.00020 1.85982 A22 1.89672 0.00000 -0.00018 -0.00013 -0.00031 1.89641 A23 1.94383 -0.00001 -0.00004 -0.00009 -0.00013 1.94370 A24 1.95921 0.00000 -0.00012 0.00034 0.00022 1.95943 A25 1.87406 0.00004 0.00026 0.00019 0.00046 1.87452 A26 1.92628 0.00004 -0.00016 0.00012 -0.00004 1.92624 A27 1.86048 -0.00006 0.00029 -0.00068 -0.00038 1.86009 A28 1.89605 -0.00001 0.00020 0.00017 0.00037 1.89642 A29 1.94349 -0.00001 -0.00001 0.00012 0.00010 1.94359 A30 1.95965 -0.00004 0.00007 -0.00024 -0.00017 1.95949 A31 1.87417 0.00008 -0.00038 0.00050 0.00012 1.87429 A32 1.90130 -0.00001 0.00027 -0.00041 -0.00015 1.90115 A33 1.91110 0.00000 -0.00027 0.00008 -0.00020 1.91090 A34 1.92040 -0.00003 -0.00007 0.00013 0.00009 1.92049 A35 1.87887 -0.00002 -0.00014 -0.00001 -0.00014 1.87873 A36 1.92440 0.00004 0.00010 0.00022 0.00031 1.92471 A37 1.92713 0.00002 0.00011 -0.00003 0.00008 1.92721 A38 1.92075 -0.00004 -0.00014 -0.00022 -0.00033 1.92042 A39 1.90089 0.00000 -0.00041 0.00054 0.00012 1.90101 A40 1.91118 -0.00001 0.00026 -0.00040 -0.00015 1.91103 A41 1.92433 0.00005 0.00007 0.00031 0.00037 1.92470 A42 1.92689 0.00003 0.00027 0.00001 0.00027 1.92716 A43 1.87915 -0.00003 -0.00005 -0.00024 -0.00028 1.87886 A44 2.08894 0.00002 0.00004 -0.00002 0.00002 2.08896 A45 1.99460 -0.00004 0.00004 -0.00011 -0.00007 1.99453 A46 2.19962 0.00002 -0.00008 0.00015 0.00006 2.19968 A47 1.99436 0.00000 -0.00014 0.00014 0.00001 1.99438 A48 2.08894 0.00001 0.00010 -0.00009 0.00001 2.08895 A49 2.19987 -0.00001 0.00004 -0.00006 -0.00002 2.19985 D1 -3.13199 0.00000 -0.00076 0.00009 -0.00067 -3.13266 D2 0.03174 -0.00002 -0.00004 -0.00165 -0.00170 0.03005 D3 3.13262 0.00004 0.00086 -0.00091 -0.00005 3.13258 D4 -0.02966 0.00000 -0.00104 0.00056 -0.00047 -0.03013 D5 -0.02082 0.00003 0.00104 0.00201 0.00305 -0.01777 D6 2.05182 0.00001 0.00092 0.00218 0.00310 2.05491 D7 -2.09863 0.00001 0.00092 0.00198 0.00289 -2.09574 D8 -3.13513 0.00001 0.00192 -0.00012 0.00180 -3.13332 D9 -1.06249 -0.00002 0.00180 0.00005 0.00185 -1.06064 D10 1.07025 -0.00001 0.00180 -0.00015 0.00165 1.07189 D11 -2.05763 0.00006 0.00182 0.00076 0.00258 -2.05505 D12 0.01566 0.00002 0.00163 0.00068 0.00231 0.01798 D13 2.09365 0.00004 0.00152 0.00067 0.00219 2.09584 D14 1.05844 0.00001 -0.00052 0.00257 0.00205 1.06049 D15 3.13174 -0.00003 -0.00071 0.00250 0.00178 3.13352 D16 -1.07346 0.00000 -0.00083 0.00248 0.00166 -1.07180 D17 0.00297 -0.00003 -0.00154 -0.00155 -0.00308 -0.00012 D18 -2.03908 0.00001 -0.00145 -0.00154 -0.00299 -2.04207 D19 2.12514 -0.00001 -0.00164 -0.00124 -0.00288 2.12226 D20 2.04575 -0.00005 -0.00175 -0.00162 -0.00337 2.04238 D21 0.00371 -0.00001 -0.00167 -0.00162 -0.00328 0.00042 D22 -2.11526 -0.00003 -0.00185 -0.00131 -0.00317 -2.11843 D23 -2.11958 -0.00003 -0.00164 -0.00117 -0.00281 -2.12239 D24 2.12156 0.00001 -0.00156 -0.00116 -0.00272 2.11884 D25 0.00259 -0.00001 -0.00174 -0.00086 -0.00260 -0.00001 D26 1.08254 0.00005 0.00100 0.00110 0.00209 1.08463 D27 -3.08760 0.00002 0.00101 0.00079 0.00178 -3.08582 D28 -1.07290 0.00004 0.00121 0.00085 0.00206 -1.07085 D29 -1.04203 0.00002 0.00090 0.00111 0.00201 -1.04003 D30 1.07101 -0.00001 0.00090 0.00080 0.00169 1.07271 D31 3.08571 0.00001 0.00110 0.00086 0.00197 3.08768 D32 3.10465 -0.00001 0.00099 0.00078 0.00176 3.10642 D33 -1.06548 -0.00004 0.00099 0.00047 0.00145 -1.06403 D34 0.94921 -0.00002 0.00119 0.00053 0.00173 0.95094 D35 -1.08656 -0.00002 0.00097 0.00088 0.00185 -1.08471 D36 3.08371 0.00001 0.00089 0.00108 0.00199 3.08570 D37 1.06898 -0.00005 0.00109 0.00077 0.00186 1.07084 D38 -3.10834 0.00003 0.00102 0.00080 0.00182 -3.10652 D39 1.06193 0.00006 0.00095 0.00100 0.00196 1.06389 D40 -0.95280 0.00000 0.00115 0.00069 0.00184 -0.95096 D41 1.03804 -0.00001 0.00092 0.00081 0.00173 1.03977 D42 -1.07488 0.00002 0.00085 0.00101 0.00187 -1.07300 D43 -3.08960 -0.00004 0.00105 0.00070 0.00175 -3.08786 D44 -3.10386 0.00002 0.00183 -0.00009 0.00175 -3.10211 D45 -1.05331 -0.00001 0.00166 -0.00028 0.00138 -1.05194 D46 1.06782 0.00000 0.00158 -0.00018 0.00140 1.06923 D47 -1.00206 0.00001 0.00192 -0.00043 0.00149 -1.00057 D48 1.04848 -0.00002 0.00175 -0.00062 0.00112 1.04960 D49 -3.11356 -0.00002 0.00167 -0.00052 0.00115 -3.11242 D50 1.14942 0.00003 0.00193 0.00006 0.00199 1.15141 D51 -3.08322 0.00000 0.00175 -0.00013 0.00161 -3.08161 D52 -0.96208 0.00000 0.00167 -0.00003 0.00164 -0.96044 D53 2.14962 0.00000 -0.00020 -0.00165 -0.00186 2.14776 D54 -0.99982 0.00006 0.00028 0.00020 0.00048 -0.99934 D55 0.01402 -0.00002 -0.00012 -0.00161 -0.00173 0.01229 D56 -3.13542 0.00004 0.00037 0.00024 0.00061 -3.13481 D57 -2.12798 -0.00003 -0.00018 -0.00185 -0.00202 -2.13000 D58 1.00576 0.00003 0.00031 0.00001 0.00033 1.00609 D59 -1.06954 0.00002 0.00175 -0.00057 0.00118 -1.06836 D60 3.10227 -0.00001 0.00201 -0.00116 0.00085 3.10312 D61 1.05158 0.00003 0.00216 -0.00095 0.00120 1.05278 D62 3.11176 0.00001 0.00177 -0.00036 0.00141 3.11317 D63 1.00038 -0.00002 0.00203 -0.00095 0.00108 1.00146 D64 -1.05031 0.00002 0.00218 -0.00074 0.00144 -1.04887 D65 0.95987 0.00002 0.00194 -0.00047 0.00148 0.96134 D66 -1.15151 -0.00001 0.00220 -0.00106 0.00114 -1.15037 D67 3.08099 0.00003 0.00235 -0.00086 0.00150 3.08248 D68 0.99916 -0.00004 0.00023 -0.00003 0.00020 0.99936 D69 -2.14718 -0.00003 0.00027 -0.00068 -0.00040 -2.14758 D70 3.13459 -0.00002 0.00022 0.00008 0.00030 3.13489 D71 -0.01176 -0.00001 0.00026 -0.00056 -0.00030 -0.01205 D72 -1.00667 -0.00001 -0.00001 0.00042 0.00041 -1.00626 D73 2.13017 0.00000 0.00003 -0.00022 -0.00020 2.12998 D74 0.00161 0.00000 -0.00248 0.00029 -0.00219 -0.00058 D75 2.09888 0.00001 -0.00304 0.00102 -0.00202 2.09686 D76 -2.11011 0.00002 -0.00289 0.00093 -0.00196 -2.11207 D77 -2.09597 0.00000 -0.00284 0.00057 -0.00227 -2.09824 D78 0.00129 0.00001 -0.00339 0.00130 -0.00209 -0.00080 D79 2.07549 0.00002 -0.00324 0.00121 -0.00203 2.07345 D80 2.11316 -0.00001 -0.00279 0.00046 -0.00234 2.11082 D81 -2.07277 -0.00001 -0.00335 0.00119 -0.00216 -2.07492 D82 0.00143 0.00001 -0.00320 0.00110 -0.00210 -0.00067 D83 0.00115 -0.00003 -0.00087 -0.00030 -0.00117 -0.00003 D84 -3.13534 -0.00004 -0.00092 0.00039 -0.00052 -3.13587 D85 3.13431 0.00004 -0.00035 0.00170 0.00135 3.13565 D86 -0.00219 0.00003 -0.00039 0.00239 0.00199 -0.00019 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.010349 0.001800 NO RMS Displacement 0.001976 0.001200 NO Predicted change in Energy=-2.220957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.750504 -2.365015 -0.114161 2 6 0 -0.385353 -2.341659 -0.413691 3 6 0 -2.265601 -1.066623 -0.169468 4 8 0 -3.457643 -0.958143 0.065273 5 8 0 0.178268 -3.423370 -0.406939 6 6 0 -1.180730 -0.064949 -0.490285 7 1 0 -1.081274 0.647434 0.369915 8 6 0 0.093667 -0.929047 -0.655944 9 1 0 0.863837 -0.671834 0.117346 10 6 0 -1.441026 0.722528 -1.782765 11 1 0 -2.379407 1.323397 -1.690018 12 6 0 0.681628 -0.716776 -2.058619 13 1 0 1.582420 -1.362864 -2.204820 14 6 0 -0.216761 1.625994 -1.999324 15 1 0 -0.383628 2.250731 -2.912902 16 1 0 -0.106755 2.320749 -1.128697 17 6 0 1.039303 0.774282 -2.163060 18 1 0 1.510405 0.965528 -3.160250 19 1 0 1.792239 1.033730 -1.376656 20 6 0 -1.495117 -0.244087 -2.931944 21 1 0 -2.385670 -0.282960 -3.565607 22 6 0 -0.389207 -0.994045 -3.075722 23 1 0 -0.220857 -1.751073 -3.846853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397820 0.000000 3 C 1.397929 2.284884 0.000000 4 O 2.219416 3.403305 1.219769 0.000000 5 O 2.219459 1.219759 3.403402 4.418164 0.000000 6 C 2.399252 2.412861 1.511032 2.508141 3.623922 7 H 3.123627 3.167495 2.152105 2.884062 4.331443 8 C 2.399271 1.511165 2.412826 3.623921 2.508148 9 H 3.123337 2.151927 3.167255 4.331267 2.883718 10 C 3.523200 3.518246 2.546313 3.210396 4.658700 11 H 4.059953 4.363243 2.834999 3.073933 5.542543 12 C 3.523191 2.546464 3.518159 4.658620 3.210463 13 H 4.059993 2.835192 4.363219 5.542504 3.074037 14 C 4.672725 4.276088 3.846596 4.630727 5.309220 15 H 5.568340 5.228394 4.698201 5.349389 6.228242 16 H 5.068292 4.725135 4.129773 4.837887 5.796299 17 C 4.672921 3.846950 4.276181 5.309358 4.630942 18 H 5.568187 4.698401 5.228062 6.227841 5.349555 19 H 5.069161 4.130673 4.725976 5.797238 4.838491 20 C 3.536023 3.460200 2.983536 3.653039 4.391322 21 H 4.080547 4.263107 3.487449 3.845554 5.139371 22 C 3.536034 2.983704 3.460121 4.391178 3.653225 23 H 4.080409 3.487471 4.262935 5.139091 3.845633 6 7 8 9 10 6 C 0.000000 7 H 1.121305 0.000000 8 C 1.548611 2.217694 0.000000 9 H 2.217607 2.363836 1.121293 0.000000 10 C 1.535702 2.183824 2.520458 3.296523 0.000000 11 H 2.191732 2.526934 3.501272 4.214990 1.118125 12 C 2.520501 3.296463 1.535661 2.184043 2.579409 13 H 3.501315 4.214952 2.191711 2.527120 3.697055 14 C 2.462869 2.705227 2.903321 3.305753 1.536871 15 H 3.444825 3.719429 3.928442 4.390895 2.175018 16 H 2.693056 2.448573 3.290113 3.383819 2.182291 17 C 2.903623 3.305888 2.463119 2.705973 2.509847 18 H 3.928461 4.390905 3.445012 3.720436 3.266108 19 H 3.291093 3.384791 2.693894 2.450086 3.273495 20 C 2.468325 3.445047 2.858948 3.878892 1.502626 21 H 3.310138 4.249166 3.876942 4.926932 2.254304 22 C 2.859058 3.878895 2.468343 3.445232 2.392632 23 H 3.876973 4.926894 3.310069 4.249258 3.444993 11 12 13 14 15 11 H 0.000000 12 C 3.697040 0.000000 13 H 4.814259 1.118137 0.000000 14 C 2.205509 2.509819 3.494647 0.000000 15 H 2.517643 3.266599 4.174302 1.119270 0.000000 16 H 2.544551 3.273051 4.192894 1.119275 1.806917 17 C 3.494691 1.536910 2.205473 1.526408 2.183322 18 H 4.173762 2.174996 2.517825 2.183362 2.302235 19 H 4.193415 2.182384 2.544315 2.185080 2.928402 20 C 2.186631 2.392562 3.354342 2.449730 2.731279 21 H 2.469464 3.444928 4.331706 3.286566 3.294509 22 C 3.354342 1.502686 2.186735 2.837777 3.248864 23 H 4.331702 2.254336 2.469573 3.849411 4.112566 16 17 18 19 20 16 H 0.000000 17 C 2.185158 0.000000 18 H 2.929000 1.119331 0.000000 19 H 2.307397 1.119221 1.807011 0.000000 20 C 3.428941 2.837524 3.247838 3.854665 0.000000 21 H 4.232173 3.849070 4.111258 4.896948 1.093675 22 C 3.854679 2.449607 2.730494 3.428907 1.343930 23 H 4.897053 3.286424 3.293723 4.231968 2.175271 21 22 23 21 H 0.000000 22 C 2.175200 0.000000 23 H 2.630755 1.093652 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 8 0 2.204819 0.000018 0.107970 2 6 0 1.453722 -1.142409 -0.182915 3 6 0 1.453553 1.142474 -0.182888 4 8 0 2.001728 2.209078 0.040036 5 8 0 2.001824 -2.209086 0.039793 6 6 0 0.102854 0.774306 -0.751469 7 1 0 0.026414 1.181946 -1.793252 8 6 0 0.102827 -0.774304 -0.751420 9 1 0 0.026811 -1.181890 -1.793243 10 6 0 -1.073800 1.289698 0.090098 11 1 0 -1.064535 2.407115 0.128775 12 6 0 -1.073771 -1.289712 0.090142 13 1 0 -1.064536 -2.407144 0.128749 14 6 0 -2.353863 0.763169 -0.577867 15 1 0 -3.241736 1.151386 -0.017745 16 1 0 -2.416209 1.153405 -1.625057 17 6 0 -2.354114 -0.763238 -0.577422 18 1 0 -3.241717 -1.150849 -0.016333 19 1 0 -2.417286 -1.153992 -1.624311 20 6 0 -0.993715 0.671967 1.457534 21 1 0 -0.947258 1.315380 2.340701 22 6 0 -0.993677 -0.671963 1.457635 23 1 0 -0.947022 -1.315374 2.340766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075329 0.8809481 0.6589392 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 473.1152164321 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000825 -0.000023 -0.000408 Ang= 0.11 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) = -0.160170633624 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000132174 -0.000145252 0.000089588 2 6 0.000165225 0.000003200 -0.000105715 3 6 -0.000129311 0.000058352 -0.000020093 4 8 -0.000085948 0.000047888 0.000033097 5 8 0.000079521 -0.000096867 0.000016762 6 6 0.000034794 0.000062083 0.000038359 7 1 -0.000003290 -0.000014772 0.000020665 8 6 0.000019086 -0.000004831 0.000090936 9 1 0.000018132 0.000013062 -0.000003332 10 6 0.000005141 0.000016089 -0.000028387 11 1 0.000001907 0.000012245 -0.000011160 12 6 0.000020612 0.000016997 -0.000054235 13 1 -0.000003863 0.000005412 -0.000011959 14 6 0.000023413 0.000017587 -0.000033847 15 1 0.000001076 0.000000187 -0.000000789 16 1 0.000005756 -0.000003232 -0.000009399 17 6 -0.000030710 0.000004986 -0.000036288 18 1 -0.000008215 0.000000419 0.000038135 19 1 0.000014242 0.000001272 0.000006591 20 6 -0.000007216 -0.000010814 -0.000043280 21 1 0.000006663 0.000003303 0.000003628 22 6 0.000006286 0.000004304 0.000029365 23 1 -0.000001128 0.000008380 -0.000008640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165225 RMS 0.000048650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243081 RMS 0.000034259 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.69D-06 DEPred=-2.22D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.0182D+00 5.3116D-02 Trust test= 7.63D-01 RLast= 1.77D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00238 0.00581 0.00641 0.00942 0.01318 Eigenvalues --- 0.01649 0.01769 0.02029 0.02802 0.03139 Eigenvalues --- 0.03390 0.03849 0.04513 0.04592 0.04677 Eigenvalues --- 0.04869 0.04954 0.05016 0.05060 0.05577 Eigenvalues --- 0.05644 0.06388 0.07467 0.07829 0.07978 Eigenvalues --- 0.08188 0.08242 0.08862 0.09462 0.10541 Eigenvalues --- 0.12305 0.15817 0.15995 0.16354 0.18665 Eigenvalues --- 0.21050 0.22431 0.24623 0.24895 0.25141 Eigenvalues --- 0.25931 0.26299 0.27268 0.28260 0.28860 Eigenvalues --- 0.30319 0.33786 0.36183 0.36775 0.37044 Eigenvalues --- 0.37178 0.37194 0.37223 0.37227 0.37230 Eigenvalues --- 0.37231 0.37275 0.37948 0.45754 0.51236 Eigenvalues --- 0.60813 0.81078 1.00664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.59793897D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74491 0.21871 0.02239 0.00537 0.00862 Iteration 1 RMS(Cart)= 0.00022037 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00024 0.00028 0.00014 0.00042 2.64192 R2 2.64170 0.00019 0.00027 0.00005 0.00032 2.64202 R3 2.30501 0.00012 0.00003 0.00002 0.00006 2.30507 R4 2.85569 0.00007 0.00013 -0.00011 0.00003 2.85571 R5 2.30503 0.00009 0.00001 0.00005 0.00006 2.30509 R6 2.85544 0.00012 0.00004 0.00021 0.00025 2.85568 R7 2.11896 0.00001 0.00005 -0.00005 -0.00001 2.11895 R8 2.92645 0.00008 0.00005 0.00005 0.00010 2.92655 R9 2.90206 0.00010 0.00012 0.00013 0.00025 2.90231 R10 2.11894 0.00001 -0.00002 0.00004 0.00001 2.11895 R11 2.90198 0.00008 0.00001 0.00016 0.00017 2.90215 R12 2.11295 0.00000 -0.00001 0.00002 0.00000 2.11295 R13 2.90427 0.00002 0.00002 0.00002 0.00004 2.90430 R14 2.83955 0.00002 0.00000 0.00003 0.00003 2.83958 R15 2.11297 0.00000 -0.00001 -0.00001 -0.00002 2.11295 R16 2.90434 0.00000 -0.00004 0.00001 -0.00003 2.90431 R17 2.83966 -0.00001 0.00007 -0.00014 -0.00007 2.83960 R18 2.11511 0.00000 -0.00003 0.00004 0.00000 2.11512 R19 2.11512 -0.00001 -0.00001 0.00000 -0.00002 2.11510 R20 2.88449 -0.00003 -0.00006 0.00003 -0.00002 2.88447 R21 2.11523 -0.00004 0.00001 -0.00009 -0.00008 2.11515 R22 2.11502 0.00001 -0.00006 0.00010 0.00004 2.11506 R23 2.06675 -0.00001 0.00000 -0.00002 -0.00002 2.06673 R24 2.53966 0.00000 -0.00002 0.00000 -0.00002 2.53964 R25 2.06670 0.00000 -0.00003 0.00003 0.00000 2.06670 A1 1.91332 -0.00001 -0.00009 0.00010 0.00001 1.91332 A2 2.02114 0.00004 0.00011 -0.00001 0.00010 2.02124 A3 1.93858 -0.00002 -0.00001 -0.00006 -0.00007 1.93852 A4 2.32321 -0.00001 -0.00012 0.00007 -0.00005 2.32316 A5 2.02093 0.00006 0.00001 0.00018 0.00020 2.02113 A6 1.93859 -0.00004 0.00001 -0.00013 -0.00011 1.93847 A7 2.32341 -0.00003 -0.00005 -0.00005 -0.00010 2.32331 A8 1.89860 -0.00002 0.00001 -0.00021 -0.00020 1.89840 A9 1.81693 0.00004 0.00006 0.00000 0.00006 1.81699 A10 1.97896 0.00000 0.00006 0.00005 0.00011 1.97907 A11 1.94289 -0.00001 0.00000 -0.00007 -0.00008 1.94282 A12 1.91229 0.00002 -0.00006 0.00019 0.00013 1.91242 A13 1.91301 -0.00003 -0.00006 0.00002 -0.00004 1.91297 A14 1.81686 0.00004 0.00001 0.00008 0.00010 1.81696 A15 1.89821 -0.00001 0.00000 0.00004 0.00004 1.89826 A16 1.97905 -0.00001 -0.00007 0.00009 0.00001 1.97906 A17 1.94278 0.00000 -0.00005 0.00009 0.00005 1.94283 A18 1.91310 -0.00002 0.00001 -0.00009 -0.00008 1.91302 A19 1.91265 0.00000 0.00009 -0.00019 -0.00011 1.91254 A20 1.92623 -0.00001 0.00003 0.00006 0.00009 1.92632 A21 1.85982 0.00003 0.00006 0.00010 0.00016 1.85998 A22 1.89641 0.00001 0.00006 0.00003 0.00009 1.89650 A23 1.94370 -0.00001 0.00003 -0.00016 -0.00013 1.94357 A24 1.95943 0.00001 -0.00008 0.00004 -0.00004 1.95939 A25 1.87452 -0.00002 -0.00008 -0.00008 -0.00016 1.87436 A26 1.92624 -0.00001 -0.00002 0.00008 0.00006 1.92630 A27 1.86009 0.00002 0.00016 -0.00016 0.00000 1.86009 A28 1.89642 0.00001 -0.00005 0.00011 0.00005 1.89647 A29 1.94359 -0.00001 -0.00004 -0.00001 -0.00004 1.94354 A30 1.95949 0.00000 0.00005 -0.00014 -0.00008 1.95940 A31 1.87429 -0.00002 -0.00010 0.00013 0.00002 1.87432 A32 1.90115 0.00000 0.00009 -0.00008 0.00001 1.90116 A33 1.91090 0.00000 0.00000 0.00003 0.00003 1.91093 A34 1.92049 0.00000 -0.00005 -0.00002 -0.00006 1.92043 A35 1.87873 0.00000 0.00001 0.00000 0.00001 1.87874 A36 1.92471 0.00000 -0.00006 0.00009 0.00004 1.92475 A37 1.92721 0.00000 0.00001 -0.00003 -0.00002 1.92719 A38 1.92042 0.00002 0.00006 -0.00002 0.00004 1.92046 A39 1.90101 0.00000 -0.00012 0.00016 0.00004 1.90105 A40 1.91103 -0.00001 0.00008 -0.00012 -0.00004 1.91099 A41 1.92470 -0.00001 -0.00007 0.00008 0.00000 1.92470 A42 1.92716 0.00000 -0.00001 0.00005 0.00004 1.92720 A43 1.87886 0.00000 0.00006 -0.00014 -0.00008 1.87879 A44 2.08896 0.00000 0.00001 0.00002 0.00003 2.08898 A45 1.99453 -0.00001 0.00002 -0.00009 -0.00006 1.99447 A46 2.19968 0.00001 -0.00003 0.00007 0.00004 2.19972 A47 1.99438 0.00001 -0.00003 0.00008 0.00005 1.99442 A48 2.08895 0.00000 0.00002 -0.00001 0.00000 2.08895 A49 2.19985 -0.00001 0.00002 -0.00007 -0.00005 2.19979 D1 -3.13266 0.00000 0.00004 -0.00006 -0.00003 -3.13269 D2 0.03005 0.00002 0.00049 -0.00003 0.00045 0.03050 D3 3.13258 0.00000 0.00027 -0.00016 0.00011 3.13269 D4 -0.03013 -0.00001 -0.00015 -0.00026 -0.00040 -0.03053 D5 -0.01777 -0.00002 -0.00061 0.00030 -0.00032 -0.01809 D6 2.05491 0.00000 -0.00066 0.00047 -0.00019 2.05472 D7 -2.09574 -0.00001 -0.00060 0.00031 -0.00029 -2.09603 D8 -3.13332 0.00001 -0.00006 0.00034 0.00027 -3.13305 D9 -1.06064 0.00002 -0.00011 0.00051 0.00040 -1.06024 D10 1.07189 0.00001 -0.00005 0.00035 0.00030 1.07219 D11 -2.05505 0.00000 -0.00026 0.00061 0.00034 -2.05471 D12 0.01798 0.00000 -0.00023 0.00043 0.00019 0.01817 D13 2.09584 0.00000 -0.00023 0.00047 0.00024 2.09608 D14 1.06049 -0.00001 -0.00078 0.00049 -0.00029 1.06020 D15 3.13352 -0.00001 -0.00075 0.00031 -0.00044 3.13308 D16 -1.07180 -0.00002 -0.00075 0.00036 -0.00039 -1.07219 D17 -0.00012 0.00001 0.00049 -0.00042 0.00007 -0.00005 D18 -2.04207 0.00000 0.00050 -0.00056 -0.00005 -2.04212 D19 2.12226 0.00000 0.00042 -0.00031 0.00010 2.12237 D20 2.04238 0.00000 0.00053 -0.00069 -0.00016 2.04221 D21 0.00042 -0.00001 0.00055 -0.00084 -0.00029 0.00013 D22 -2.11843 0.00000 0.00046 -0.00059 -0.00013 -2.11856 D23 -2.12239 0.00000 0.00041 -0.00048 -0.00007 -2.12246 D24 2.11884 -0.00001 0.00042 -0.00063 -0.00020 2.11864 D25 -0.00001 0.00000 0.00034 -0.00038 -0.00004 -0.00005 D26 1.08463 -0.00002 -0.00035 0.00031 -0.00004 1.08459 D27 -3.08582 -0.00002 -0.00026 0.00021 -0.00005 -3.08587 D28 -1.07085 -0.00002 -0.00030 0.00019 -0.00011 -1.07096 D29 -1.04003 0.00000 -0.00035 0.00040 0.00005 -1.03998 D30 1.07271 0.00000 -0.00027 0.00031 0.00004 1.07275 D31 3.08768 -0.00001 -0.00031 0.00028 -0.00002 3.08766 D32 3.10642 0.00001 -0.00027 0.00035 0.00008 3.10650 D33 -1.06403 0.00001 -0.00019 0.00026 0.00007 -1.06396 D34 0.95094 0.00001 -0.00022 0.00023 0.00001 0.95095 D35 -1.08471 0.00002 -0.00029 0.00041 0.00012 -1.08459 D36 3.08570 0.00002 -0.00034 0.00048 0.00014 3.08584 D37 1.07084 0.00002 -0.00027 0.00036 0.00009 1.07093 D38 -3.10652 -0.00001 -0.00028 0.00032 0.00004 -3.10648 D39 1.06389 -0.00001 -0.00032 0.00038 0.00006 1.06395 D40 -0.95096 0.00000 -0.00026 0.00027 0.00001 -0.95095 D41 1.03977 0.00000 -0.00028 0.00039 0.00011 1.03988 D42 -1.07300 0.00000 -0.00033 0.00045 0.00013 -1.07288 D43 -3.08786 0.00001 -0.00026 0.00034 0.00007 -3.08778 D44 -3.10211 0.00000 -0.00011 -0.00010 -0.00021 -3.10232 D45 -1.05194 0.00000 -0.00005 -0.00013 -0.00018 -1.05212 D46 1.06923 0.00000 -0.00007 -0.00016 -0.00023 1.06900 D47 -1.00057 0.00000 -0.00003 -0.00006 -0.00008 -1.00065 D48 1.04960 0.00001 0.00003 -0.00008 -0.00005 1.04956 D49 -3.11242 0.00000 0.00002 -0.00011 -0.00009 -3.11251 D50 1.15141 -0.00001 -0.00016 -0.00015 -0.00031 1.15109 D51 -3.08161 -0.00001 -0.00011 -0.00018 -0.00028 -3.08189 D52 -0.96044 -0.00001 -0.00012 -0.00021 -0.00033 -0.96077 D53 2.14776 -0.00001 0.00043 -0.00037 0.00006 2.14782 D54 -0.99934 -0.00002 -0.00005 0.00017 0.00012 -0.99922 D55 0.01229 -0.00001 0.00041 -0.00050 -0.00009 0.01220 D56 -3.13481 -0.00002 -0.00007 0.00004 -0.00003 -3.13484 D57 -2.13000 0.00001 0.00048 -0.00028 0.00021 -2.12979 D58 1.00609 0.00000 0.00001 0.00026 0.00027 1.00635 D59 -1.06836 -0.00001 0.00003 -0.00031 -0.00028 -1.06864 D60 3.10312 -0.00001 0.00015 -0.00049 -0.00033 3.10278 D61 1.05278 0.00000 0.00010 -0.00034 -0.00024 1.05255 D62 3.11317 -0.00001 -0.00003 -0.00030 -0.00033 3.11285 D63 1.00146 -0.00001 0.00010 -0.00047 -0.00038 1.00108 D64 -1.04887 0.00000 0.00005 -0.00033 -0.00028 -1.04916 D65 0.96134 0.00000 -0.00001 -0.00020 -0.00021 0.96113 D66 -1.15037 0.00000 0.00012 -0.00038 -0.00026 -1.15063 D67 3.08248 0.00001 0.00007 -0.00024 -0.00016 3.08232 D68 0.99936 0.00002 0.00000 0.00017 0.00017 0.99954 D69 -2.14758 0.00001 0.00017 -0.00040 -0.00023 -2.14781 D70 3.13489 0.00002 -0.00002 0.00025 0.00023 3.13512 D71 -0.01205 0.00000 0.00014 -0.00032 -0.00018 -0.01223 D72 -1.00626 0.00000 -0.00010 0.00024 0.00013 -1.00613 D73 2.12998 -0.00001 0.00006 -0.00033 -0.00027 2.12971 D74 -0.00058 0.00000 0.00010 0.00021 0.00031 -0.00027 D75 2.09686 0.00001 -0.00005 0.00044 0.00038 2.09724 D76 -2.11207 0.00000 -0.00003 0.00034 0.00031 -2.11176 D77 -2.09824 0.00000 0.00006 0.00025 0.00031 -2.09792 D78 -0.00080 0.00000 -0.00010 0.00048 0.00039 -0.00041 D79 2.07345 0.00000 -0.00007 0.00039 0.00032 2.07377 D80 2.11082 0.00001 0.00008 0.00022 0.00030 2.11112 D81 -2.07492 0.00001 -0.00008 0.00044 0.00037 -2.07455 D82 -0.00067 0.00000 -0.00005 0.00035 0.00030 -0.00037 D83 -0.00003 0.00000 0.00011 -0.00029 -0.00018 -0.00021 D84 -3.13587 0.00001 -0.00007 0.00032 0.00025 -3.13561 D85 3.13565 -0.00001 -0.00040 0.00028 -0.00012 3.13553 D86 -0.00019 0.00000 -0.00058 0.00089 0.00032 0.00012 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.186734D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3979 -DE/DX = 0.0002 ! ! R3 R(2,5) 1.2198 -DE/DX = 0.0001 ! ! R4 R(2,8) 1.5112 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.2198 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.511 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.1213 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5486 -DE/DX = 0.0001 ! ! R9 R(6,10) 1.5357 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1213 -DE/DX = 0.0 ! ! R11 R(8,12) 1.5357 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.1181 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5369 -DE/DX = 0.0 ! ! R14 R(10,20) 1.5026 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1181 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5369 -DE/DX = 0.0 ! ! R17 R(12,22) 1.5027 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1193 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5264 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1192 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3439 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.625 -DE/DX = 0.0 ! ! A2 A(1,2,5) 115.8026 -DE/DX = 0.0 ! ! A3 A(1,2,8) 111.0725 -DE/DX = 0.0 ! ! A4 A(5,2,8) 133.1102 -DE/DX = 0.0 ! ! A5 A(1,3,4) 115.7906 -DE/DX = 0.0001 ! ! A6 A(1,3,6) 111.0729 -DE/DX = 0.0 ! ! A7 A(4,3,6) 133.1217 -DE/DX = 0.0 ! ! A8 A(3,6,7) 108.7815 -DE/DX = 0.0 ! ! A9 A(3,6,8) 104.1025 -DE/DX = 0.0 ! ! A10 A(3,6,10) 113.3859 -DE/DX = 0.0 ! ! A11 A(7,6,8) 111.3195 -DE/DX = 0.0 ! ! A12 A(7,6,10) 109.5664 -DE/DX = 0.0 ! ! A13 A(8,6,10) 109.6075 -DE/DX = 0.0 ! ! A14 A(2,8,6) 104.0983 -DE/DX = 0.0 ! ! A15 A(2,8,9) 108.7597 -DE/DX = 0.0 ! ! A16 A(2,8,12) 113.3911 -DE/DX = 0.0 ! ! A17 A(6,8,9) 111.3134 -DE/DX = 0.0 ! ! A18 A(6,8,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,8,12) 109.5867 -DE/DX = 0.0 ! ! A20 A(6,10,11) 110.3651 -DE/DX = 0.0 ! ! A21 A(6,10,14) 106.5598 -DE/DX = 0.0 ! ! A22 A(6,10,20) 108.6565 -DE/DX = 0.0 ! ! A23 A(11,10,14) 111.3656 -DE/DX = 0.0 ! ! A24 A(11,10,20) 112.2668 -DE/DX = 0.0 ! ! A25 A(14,10,20) 107.4019 -DE/DX = 0.0 ! ! A26 A(8,12,13) 110.3655 -DE/DX = 0.0 ! ! A27 A(8,12,17) 106.5754 -DE/DX = 0.0 ! ! A28 A(8,12,22) 108.6567 -DE/DX = 0.0 ! ! A29 A(13,12,17) 111.3593 -DE/DX = 0.0 ! ! A30 A(13,12,22) 112.2703 -DE/DX = 0.0 ! ! A31 A(17,12,22) 107.3889 -DE/DX = 0.0 ! ! A32 A(10,14,15) 108.9278 -DE/DX = 0.0 ! ! A33 A(10,14,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(10,14,17) 110.0358 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6433 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.2778 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.4209 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0319 -DE/DX = 0.0 ! ! A39 A(12,17,18) 108.92 -DE/DX = 0.0 ! ! A40 A(12,17,19) 109.494 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.2773 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.418 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.651 -DE/DX = 0.0 ! ! A44 A(10,20,21) 119.6884 -DE/DX = 0.0 ! ! A45 A(10,20,22) 114.2784 -DE/DX = 0.0 ! ! A46 A(21,20,22) 126.0324 -DE/DX = 0.0 ! ! A47 A(12,22,20) 114.2693 -DE/DX = 0.0 ! ! A48 A(12,22,23) 119.688 -DE/DX = 0.0 ! ! A49 A(20,22,23) 126.0419 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.4884 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 1.7216 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.4835 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) -1.7263 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) -1.0184 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 117.7378 -DE/DX = 0.0 ! ! D7 D(1,2,8,12) -120.0771 -DE/DX = 0.0 ! ! D8 D(5,2,8,6) -179.5262 -DE/DX = 0.0 ! ! D9 D(5,2,8,9) -60.77 -DE/DX = 0.0 ! ! D10 D(5,2,8,12) 61.415 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -117.7458 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 1.03 -DE/DX = 0.0 ! ! D13 D(1,3,6,10) 120.0827 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 60.7618 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 179.5376 -DE/DX = 0.0 ! ! D16 D(4,3,6,10) -61.4097 -DE/DX = 0.0 ! ! D17 D(3,6,8,2) -0.0067 -DE/DX = 0.0 ! ! D18 D(3,6,8,9) -117.002 -DE/DX = 0.0 ! ! D19 D(3,6,8,12) 121.5967 -DE/DX = 0.0 ! ! D20 D(7,6,8,2) 117.0196 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0243 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -121.377 -DE/DX = 0.0 ! ! D23 D(10,6,8,2) -121.604 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) 121.4007 -DE/DX = 0.0 ! ! D25 D(10,6,8,12) -0.0005 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 62.1447 -DE/DX = 0.0 ! ! D27 D(3,6,10,14) -176.8044 -DE/DX = 0.0 ! ! D28 D(3,6,10,20) -61.355 -DE/DX = 0.0 ! ! D29 D(7,6,10,11) -59.5892 -DE/DX = 0.0 ! ! D30 D(7,6,10,14) 61.4617 -DE/DX = 0.0 ! ! D31 D(7,6,10,20) 176.9111 -DE/DX = 0.0 ! ! D32 D(8,6,10,11) 177.9845 -DE/DX = 0.0 ! ! D33 D(8,6,10,14) -60.9645 -DE/DX = 0.0 ! ! D34 D(8,6,10,20) 54.4849 -DE/DX = 0.0 ! ! D35 D(2,8,12,13) -62.1495 -DE/DX = 0.0 ! ! D36 D(2,8,12,17) 176.7973 -DE/DX = 0.0 ! ! D37 D(2,8,12,22) 61.3548 -DE/DX = 0.0 ! ! D38 D(6,8,12,13) -177.9905 -DE/DX = 0.0 ! ! D39 D(6,8,12,17) 60.9564 -DE/DX = 0.0 ! ! D40 D(6,8,12,22) -54.4861 -DE/DX = 0.0 ! ! D41 D(9,8,12,13) 59.5745 -DE/DX = 0.0 ! ! D42 D(9,8,12,17) -61.4786 -DE/DX = 0.0 ! ! D43 D(9,8,12,22) -176.9211 -DE/DX = 0.0 ! ! D44 D(6,10,14,15) -177.7377 -DE/DX = 0.0 ! ! D45 D(6,10,14,16) -60.2715 -DE/DX = 0.0 ! ! D46 D(6,10,14,17) 61.2621 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) -57.3283 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) 60.1379 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) -178.3285 -DE/DX = 0.0 ! ! D50 D(20,10,14,15) 65.9707 -DE/DX = 0.0 ! ! D51 D(20,10,14,16) -176.563 -DE/DX = 0.0 ! ! D52 D(20,10,14,17) -55.0294 -DE/DX = 0.0 ! ! D53 D(6,10,20,21) 123.0577 -DE/DX = 0.0 ! ! D54 D(6,10,20,22) -57.2578 -DE/DX = 0.0 ! ! D55 D(11,10,20,21) 0.704 -DE/DX = 0.0 ! ! D56 D(11,10,20,22) -179.6115 -DE/DX = 0.0 ! ! D57 D(14,10,20,21) -122.0399 -DE/DX = 0.0 ! ! D58 D(14,10,20,22) 57.6445 -DE/DX = 0.0 ! ! D59 D(8,12,17,14) -61.2123 -DE/DX = 0.0 ! ! D60 D(8,12,17,18) 177.7955 -DE/DX = 0.0 ! ! D61 D(8,12,17,19) 60.3201 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 178.3716 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) 57.3793 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) -60.0961 -DE/DX = 0.0 ! ! D65 D(22,12,17,14) 55.0809 -DE/DX = 0.0 ! ! D66 D(22,12,17,18) -65.9113 -DE/DX = 0.0 ! ! D67 D(22,12,17,19) 176.6133 -DE/DX = 0.0 ! ! D68 D(8,12,22,20) 57.2593 -DE/DX = 0.0 ! ! D69 D(8,12,22,23) -123.0473 -DE/DX = 0.0 ! ! D70 D(13,12,22,20) 179.616 -DE/DX = 0.0 ! ! D71 D(13,12,22,23) -0.6907 -DE/DX = 0.0 ! ! D72 D(17,12,22,20) -57.6547 -DE/DX = 0.0 ! ! D73 D(17,12,22,23) 122.0387 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) -0.0332 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) 120.1413 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) -121.0129 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -120.2202 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.0457 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 118.8002 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 120.9413 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -118.8842 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0383 -DE/DX = 0.0 ! ! D83 D(10,20,22,12) -0.0015 -DE/DX = 0.0 ! ! D84 D(10,20,22,23) -179.672 -DE/DX = 0.0 ! ! D85 D(21,20,22,12) 179.6595 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.750504 -2.365015 -0.114161 2 6 0 -0.385353 -2.341659 -0.413691 3 6 0 -2.265601 -1.066623 -0.169468 4 8 0 -3.457643 -0.958143 0.065273 5 8 0 0.178268 -3.423370 -0.406939 6 6 0 -1.180730 -0.064949 -0.490285 7 1 0 -1.081274 0.647434 0.369915 8 6 0 0.093667 -0.929047 -0.655944 9 1 0 0.863837 -0.671834 0.117346 10 6 0 -1.441026 0.722528 -1.782765 11 1 0 -2.379407 1.323397 -1.690018 12 6 0 0.681628 -0.716776 -2.058619 13 1 0 1.582420 -1.362864 -2.204820 14 6 0 -0.216761 1.625994 -1.999324 15 1 0 -0.383628 2.250731 -2.912902 16 1 0 -0.106755 2.320749 -1.128697 17 6 0 1.039303 0.774282 -2.163060 18 1 0 1.510405 0.965528 -3.160250 19 1 0 1.792239 1.033730 -1.376656 20 6 0 -1.495117 -0.244087 -2.931944 21 1 0 -2.385670 -0.282960 -3.565607 22 6 0 -0.389207 -0.994045 -3.075722 23 1 0 -0.220857 -1.751073 -3.846853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397820 0.000000 3 C 1.397929 2.284884 0.000000 4 O 2.219416 3.403305 1.219769 0.000000 5 O 2.219459 1.219759 3.403402 4.418164 0.000000 6 C 2.399252 2.412861 1.511032 2.508141 3.623922 7 H 3.123627 3.167495 2.152105 2.884062 4.331443 8 C 2.399271 1.511165 2.412826 3.623921 2.508148 9 H 3.123337 2.151927 3.167255 4.331267 2.883718 10 C 3.523200 3.518246 2.546313 3.210396 4.658700 11 H 4.059953 4.363243 2.834999 3.073933 5.542543 12 C 3.523191 2.546464 3.518159 4.658620 3.210463 13 H 4.059993 2.835192 4.363219 5.542504 3.074037 14 C 4.672725 4.276088 3.846596 4.630727 5.309220 15 H 5.568340 5.228394 4.698201 5.349389 6.228242 16 H 5.068292 4.725135 4.129773 4.837887 5.796299 17 C 4.672921 3.846950 4.276181 5.309358 4.630942 18 H 5.568187 4.698401 5.228062 6.227841 5.349555 19 H 5.069161 4.130673 4.725976 5.797238 4.838491 20 C 3.536023 3.460200 2.983536 3.653039 4.391322 21 H 4.080547 4.263107 3.487449 3.845554 5.139371 22 C 3.536034 2.983704 3.460121 4.391178 3.653225 23 H 4.080409 3.487471 4.262935 5.139091 3.845633 6 7 8 9 10 6 C 0.000000 7 H 1.121305 0.000000 8 C 1.548611 2.217694 0.000000 9 H 2.217607 2.363836 1.121293 0.000000 10 C 1.535702 2.183824 2.520458 3.296523 0.000000 11 H 2.191732 2.526934 3.501272 4.214990 1.118125 12 C 2.520501 3.296463 1.535661 2.184043 2.579409 13 H 3.501315 4.214952 2.191711 2.527120 3.697055 14 C 2.462869 2.705227 2.903321 3.305753 1.536871 15 H 3.444825 3.719429 3.928442 4.390895 2.175018 16 H 2.693056 2.448573 3.290113 3.383819 2.182291 17 C 2.903623 3.305888 2.463119 2.705973 2.509847 18 H 3.928461 4.390905 3.445012 3.720436 3.266108 19 H 3.291093 3.384791 2.693894 2.450086 3.273495 20 C 2.468325 3.445047 2.858948 3.878892 1.502626 21 H 3.310138 4.249166 3.876942 4.926932 2.254304 22 C 2.859058 3.878895 2.468343 3.445232 2.392632 23 H 3.876973 4.926894 3.310069 4.249258 3.444993 11 12 13 14 15 11 H 0.000000 12 C 3.697040 0.000000 13 H 4.814259 1.118137 0.000000 14 C 2.205509 2.509819 3.494647 0.000000 15 H 2.517643 3.266599 4.174302 1.119270 0.000000 16 H 2.544551 3.273051 4.192894 1.119275 1.806917 17 C 3.494691 1.536910 2.205473 1.526408 2.183322 18 H 4.173762 2.174996 2.517825 2.183362 2.302235 19 H 4.193415 2.182384 2.544315 2.185080 2.928402 20 C 2.186631 2.392562 3.354342 2.449730 2.731279 21 H 2.469464 3.444928 4.331706 3.286566 3.294509 22 C 3.354342 1.502686 2.186735 2.837777 3.248864 23 H 4.331702 2.254336 2.469573 3.849411 4.112566 16 17 18 19 20 16 H 0.000000 17 C 2.185158 0.000000 18 H 2.929000 1.119331 0.000000 19 H 2.307397 1.119221 1.807011 0.000000 20 C 3.428941 2.837524 3.247838 3.854665 0.000000 21 H 4.232173 3.849070 4.111258 4.896948 1.093675 22 C 3.854679 2.449607 2.730494 3.428907 1.343930 23 H 4.897053 3.286424 3.293723 4.231968 2.175271 21 22 23 21 H 0.000000 22 C 2.175200 0.000000 23 H 2.630755 1.093652 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 8 0 2.204819 0.000018 0.107970 2 6 0 1.453722 -1.142409 -0.182915 3 6 0 1.453553 1.142474 -0.182888 4 8 0 2.001728 2.209078 0.040036 5 8 0 2.001824 -2.209086 0.039793 6 6 0 0.102854 0.774306 -0.751469 7 1 0 0.026414 1.181946 -1.793252 8 6 0 0.102827 -0.774304 -0.751420 9 1 0 0.026811 -1.181890 -1.793243 10 6 0 -1.073800 1.289698 0.090098 11 1 0 -1.064535 2.407115 0.128775 12 6 0 -1.073771 -1.289712 0.090142 13 1 0 -1.064536 -2.407144 0.128749 14 6 0 -2.353863 0.763169 -0.577867 15 1 0 -3.241736 1.151386 -0.017745 16 1 0 -2.416209 1.153405 -1.625057 17 6 0 -2.354114 -0.763238 -0.577422 18 1 0 -3.241717 -1.150849 -0.016333 19 1 0 -2.417286 -1.153992 -1.624311 20 6 0 -0.993715 0.671967 1.457534 21 1 0 -0.947258 1.315380 2.340701 22 6 0 -0.993677 -0.671963 1.457635 23 1 0 -0.947022 -1.315374 2.340766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075329 0.8809481 0.6589392 ********************************************************************** 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 -- -1.59089 -1.48415 -1.45155 -1.37196 -1.21486 Alpha occ. eigenvalues -- -1.21130 -1.18014 -0.97683 -0.89921 -0.86086 Alpha occ. eigenvalues -- -0.84863 -0.79906 -0.69274 -0.68469 -0.66533 Alpha occ. eigenvalues -- -0.64928 -0.62799 -0.60256 -0.58587 -0.56479 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51031 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03644 0.05676 0.07830 Alpha virt. eigenvalues -- 0.09019 0.09332 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18997 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.245400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.692954 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692918 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254963 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.255004 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137645 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.859769 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137611 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859798 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.067342 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876651 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067353 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.876652 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155994 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913113 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155981 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902574 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.913091 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.167243 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849079 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.167219 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849062 Mulliken charges: 1 1 O -0.245400 2 C 0.307046 3 C 0.307082 4 O -0.254963 5 O -0.255004 6 C -0.137645 7 H 0.140231 8 C -0.137611 9 H 0.140202 10 C -0.067342 11 H 0.123349 12 C -0.067353 13 H 0.123348 14 C -0.155994 15 H 0.097416 16 H 0.086887 17 C -0.155981 18 H 0.097426 19 H 0.086909 20 C -0.167243 21 H 0.150921 22 C -0.167219 23 H 0.150938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.245400 2 C 0.307046 3 C 0.307082 4 O -0.254963 5 O -0.255004 6 C 0.002586 8 C 0.002591 10 C 0.056007 12 C 0.055995 14 C 0.028308 17 C 0.028353 20 C -0.016322 22 C -0.016281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2971 Y= 0.0006 Z= -1.7637 Tot= 5.5830 N-N= 4.731152164321D+02 E-N=-8.479130910915D+02 KE=-4.736098712670D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RAM1|ZDO|C10H10O3|AWP13|01-Dec-201 5|0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Endo_Pr oduct_Opt||0,1|O,-1.7505042119,-2.3650146689,-0.1141609009|C,-0.385353 0122,-2.3416590377,-0.4136910516|C,-2.2656007538,-1.0666228647,-0.1694 682373|O,-3.457642695,-0.9581427668,0.065273051|O,0.1782677423,-3.4233 702494,-0.4069389253|C,-1.1807297244,-0.0649494658,-0.4902850098|H,-1. 0812741822,0.6474342369,0.3699145174|C,0.0936670304,-0.9290471111,-0.6 559440664|H,0.8638373,-0.6718344086,0.1173457965|C,-1.441025886,0.7225 282813,-1.7827647649|H,-2.3794066129,1.3233966003,-1.6900181353|C,0.68 16281671,-0.7167761317,-2.0586190031|H,1.5824203024,-1.3628638047,-2.2 048195769|C,-0.2167613558,1.6259943423,-1.9993237634|H,-0.3836276676,2 .2507310582,-2.912902024|H,-0.1067549112,2.3207492289,-1.1286970819|C, 1.0393026833,0.7742818054,-2.1630597148|H,1.51040493,0.9655278414,-3.1 602503896|H,1.7922388182,1.0337300635,-1.3766564109|C,-1.4951170121,-0 .2440868743,-2.9319444053|H,-2.385670293,-0.2829604887,-3.565606537|C, -0.389206531,-0.9940451936,-3.0757224391|H,-0.2208568945,-1.7510730323 ,-3.8468533376||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601706|RMSD= 6.820e-009|RMSF=4.865e-005|Dipole=1.1352536,1.78696,-0.5854536|PG=C01 [X(C10H10O3)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:50:00 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_Opt.chk" ---------------- Endo_Product_Opt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.7505042119,-2.3650146689,-0.1141609009 C,0,-0.3853530122,-2.3416590377,-0.4136910516 C,0,-2.2656007538,-1.0666228647,-0.1694682373 O,0,-3.457642695,-0.9581427668,0.065273051 O,0,0.1782677423,-3.4233702494,-0.4069389253 C,0,-1.1807297244,-0.0649494658,-0.4902850098 H,0,-1.0812741822,0.6474342369,0.3699145174 C,0,0.0936670304,-0.9290471111,-0.6559440664 H,0,0.8638373,-0.6718344086,0.1173457965 C,0,-1.441025886,0.7225282813,-1.7827647649 H,0,-2.3794066129,1.3233966003,-1.6900181353 C,0,0.6816281671,-0.7167761317,-2.0586190031 H,0,1.5824203024,-1.3628638047,-2.2048195769 C,0,-0.2167613558,1.6259943423,-1.9993237634 H,0,-0.3836276676,2.2507310582,-2.912902024 H,0,-0.1067549112,2.3207492289,-1.1286970819 C,0,1.0393026833,0.7742818054,-2.1630597148 H,0,1.51040493,0.9655278414,-3.1602503896 H,0,1.7922388182,1.0337300635,-1.3766564109 C,0,-1.4951170121,-0.2440868743,-2.9319444053 H,0,-2.385670293,-0.2829604887,-3.565606537 C,0,-0.389206531,-0.9940451936,-3.0757224391 H,0,-0.2208568945,-1.7510730323,-3.8468533376 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3979 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.2198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.5112 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.2198 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.511 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1213 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5486 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.5357 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1213 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.5357 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1181 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5369 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.5026 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.5369 calculate D2E/DX2 analytically ! ! R17 R(12,22) 1.5027 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1193 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5264 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1192 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3439 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.625 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 115.8026 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 111.0725 calculate D2E/DX2 analytically ! ! A4 A(5,2,8) 133.1102 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 115.7906 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 111.0729 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 133.1217 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 108.7815 calculate D2E/DX2 analytically ! ! A9 A(3,6,8) 104.1025 calculate D2E/DX2 analytically ! ! A10 A(3,6,10) 113.3859 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 111.3195 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 109.5664 calculate D2E/DX2 analytically ! ! A13 A(8,6,10) 109.6075 calculate D2E/DX2 analytically ! ! A14 A(2,8,6) 104.0983 calculate D2E/DX2 analytically ! ! A15 A(2,8,9) 108.7597 calculate D2E/DX2 analytically ! ! A16 A(2,8,12) 113.3911 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 111.3134 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 109.6125 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 109.5867 calculate D2E/DX2 analytically ! ! A20 A(6,10,11) 110.3651 calculate D2E/DX2 analytically ! ! A21 A(6,10,14) 106.5598 calculate D2E/DX2 analytically ! ! A22 A(6,10,20) 108.6565 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 111.3656 calculate D2E/DX2 analytically ! ! A24 A(11,10,20) 112.2668 calculate D2E/DX2 analytically ! ! A25 A(14,10,20) 107.4019 calculate D2E/DX2 analytically ! ! A26 A(8,12,13) 110.3655 calculate D2E/DX2 analytically ! ! A27 A(8,12,17) 106.5754 calculate D2E/DX2 analytically ! ! A28 A(8,12,22) 108.6567 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 111.3593 calculate D2E/DX2 analytically ! ! A30 A(13,12,22) 112.2703 calculate D2E/DX2 analytically ! ! A31 A(17,12,22) 107.3889 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 108.9278 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(10,14,17) 110.0358 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.6433 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.2778 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.4209 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 110.0319 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 108.92 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 109.494 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.2773 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.418 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.651 calculate D2E/DX2 analytically ! ! A44 A(10,20,21) 119.6884 calculate D2E/DX2 analytically ! ! A45 A(10,20,22) 114.2784 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 126.0324 calculate D2E/DX2 analytically ! ! A47 A(12,22,20) 114.2693 calculate D2E/DX2 analytically ! ! A48 A(12,22,23) 119.688 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 126.0419 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.4884 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 1.7216 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) 179.4835 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,6) -1.7263 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) -1.0184 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 117.7378 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,12) -120.0771 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,6) -179.5262 calculate D2E/DX2 analytically ! ! D9 D(5,2,8,9) -60.77 calculate D2E/DX2 analytically ! ! D10 D(5,2,8,12) 61.415 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -117.7458 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 1.03 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,10) 120.0827 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) 60.7618 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) 179.5376 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,10) -61.4097 calculate D2E/DX2 analytically ! ! D17 D(3,6,8,2) -0.0067 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,9) -117.002 calculate D2E/DX2 analytically ! ! D19 D(3,6,8,12) 121.5967 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,2) 117.0196 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 0.0243 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,12) -121.377 calculate D2E/DX2 analytically ! ! D23 D(10,6,8,2) -121.604 calculate D2E/DX2 analytically ! ! D24 D(10,6,8,9) 121.4007 calculate D2E/DX2 analytically ! ! D25 D(10,6,8,12) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(3,6,10,11) 62.1447 calculate D2E/DX2 analytically ! ! D27 D(3,6,10,14) -176.8044 calculate D2E/DX2 analytically ! ! D28 D(3,6,10,20) -61.355 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,11) -59.5892 calculate D2E/DX2 analytically ! ! D30 D(7,6,10,14) 61.4617 calculate D2E/DX2 analytically ! ! D31 D(7,6,10,20) 176.9111 calculate D2E/DX2 analytically ! ! D32 D(8,6,10,11) 177.9845 calculate D2E/DX2 analytically ! ! D33 D(8,6,10,14) -60.9645 calculate D2E/DX2 analytically ! ! D34 D(8,6,10,20) 54.4849 calculate D2E/DX2 analytically ! ! D35 D(2,8,12,13) -62.1495 calculate D2E/DX2 analytically ! ! D36 D(2,8,12,17) 176.7973 calculate D2E/DX2 analytically ! ! D37 D(2,8,12,22) 61.3548 calculate D2E/DX2 analytically ! ! D38 D(6,8,12,13) -177.9905 calculate D2E/DX2 analytically ! ! D39 D(6,8,12,17) 60.9564 calculate D2E/DX2 analytically ! ! D40 D(6,8,12,22) -54.4861 calculate D2E/DX2 analytically ! ! D41 D(9,8,12,13) 59.5745 calculate D2E/DX2 analytically ! ! D42 D(9,8,12,17) -61.4786 calculate D2E/DX2 analytically ! ! D43 D(9,8,12,22) -176.9211 calculate D2E/DX2 analytically ! ! D44 D(6,10,14,15) -177.7377 calculate D2E/DX2 analytically ! ! D45 D(6,10,14,16) -60.2715 calculate D2E/DX2 analytically ! ! D46 D(6,10,14,17) 61.2621 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,15) -57.3283 calculate D2E/DX2 analytically ! ! D48 D(11,10,14,16) 60.1379 calculate D2E/DX2 analytically ! ! D49 D(11,10,14,17) -178.3285 calculate D2E/DX2 analytically ! ! D50 D(20,10,14,15) 65.9707 calculate D2E/DX2 analytically ! ! D51 D(20,10,14,16) -176.563 calculate D2E/DX2 analytically ! ! D52 D(20,10,14,17) -55.0294 calculate D2E/DX2 analytically ! ! D53 D(6,10,20,21) 123.0577 calculate D2E/DX2 analytically ! ! D54 D(6,10,20,22) -57.2578 calculate D2E/DX2 analytically ! ! D55 D(11,10,20,21) 0.704 calculate D2E/DX2 analytically ! ! D56 D(11,10,20,22) -179.6115 calculate D2E/DX2 analytically ! ! D57 D(14,10,20,21) -122.0399 calculate D2E/DX2 analytically ! ! D58 D(14,10,20,22) 57.6445 calculate D2E/DX2 analytically ! ! D59 D(8,12,17,14) -61.2123 calculate D2E/DX2 analytically ! ! D60 D(8,12,17,18) 177.7955 calculate D2E/DX2 analytically ! ! D61 D(8,12,17,19) 60.3201 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) 178.3716 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) 57.3793 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) -60.0961 calculate D2E/DX2 analytically ! ! D65 D(22,12,17,14) 55.0809 calculate D2E/DX2 analytically ! ! D66 D(22,12,17,18) -65.9113 calculate D2E/DX2 analytically ! ! D67 D(22,12,17,19) 176.6133 calculate D2E/DX2 analytically ! ! D68 D(8,12,22,20) 57.2593 calculate D2E/DX2 analytically ! ! D69 D(8,12,22,23) -123.0473 calculate D2E/DX2 analytically ! ! D70 D(13,12,22,20) 179.616 calculate D2E/DX2 analytically ! ! D71 D(13,12,22,23) -0.6907 calculate D2E/DX2 analytically ! ! D72 D(17,12,22,20) -57.6547 calculate D2E/DX2 analytically ! ! D73 D(17,12,22,23) 122.0387 calculate D2E/DX2 analytically ! ! D74 D(10,14,17,12) -0.0332 calculate D2E/DX2 analytically ! ! D75 D(10,14,17,18) 120.1413 calculate D2E/DX2 analytically ! ! D76 D(10,14,17,19) -121.0129 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -120.2202 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) -0.0457 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) 118.8002 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 120.9413 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -118.8842 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -0.0383 calculate D2E/DX2 analytically ! ! D83 D(10,20,22,12) -0.0015 calculate D2E/DX2 analytically ! ! D84 D(10,20,22,23) -179.672 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,12) 179.6595 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.750504 -2.365015 -0.114161 2 6 0 -0.385353 -2.341659 -0.413691 3 6 0 -2.265601 -1.066623 -0.169468 4 8 0 -3.457643 -0.958143 0.065273 5 8 0 0.178268 -3.423370 -0.406939 6 6 0 -1.180730 -0.064949 -0.490285 7 1 0 -1.081274 0.647434 0.369915 8 6 0 0.093667 -0.929047 -0.655944 9 1 0 0.863837 -0.671834 0.117346 10 6 0 -1.441026 0.722528 -1.782765 11 1 0 -2.379407 1.323397 -1.690018 12 6 0 0.681628 -0.716776 -2.058619 13 1 0 1.582420 -1.362864 -2.204820 14 6 0 -0.216761 1.625994 -1.999324 15 1 0 -0.383628 2.250731 -2.912902 16 1 0 -0.106755 2.320749 -1.128697 17 6 0 1.039303 0.774282 -2.163060 18 1 0 1.510405 0.965528 -3.160250 19 1 0 1.792239 1.033730 -1.376656 20 6 0 -1.495117 -0.244087 -2.931944 21 1 0 -2.385670 -0.282960 -3.565607 22 6 0 -0.389207 -0.994045 -3.075722 23 1 0 -0.220857 -1.751073 -3.846853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397820 0.000000 3 C 1.397929 2.284884 0.000000 4 O 2.219416 3.403305 1.219769 0.000000 5 O 2.219459 1.219759 3.403402 4.418164 0.000000 6 C 2.399252 2.412861 1.511032 2.508141 3.623922 7 H 3.123627 3.167495 2.152105 2.884062 4.331443 8 C 2.399271 1.511165 2.412826 3.623921 2.508148 9 H 3.123337 2.151927 3.167255 4.331267 2.883718 10 C 3.523200 3.518246 2.546313 3.210396 4.658700 11 H 4.059953 4.363243 2.834999 3.073933 5.542543 12 C 3.523191 2.546464 3.518159 4.658620 3.210463 13 H 4.059993 2.835192 4.363219 5.542504 3.074037 14 C 4.672725 4.276088 3.846596 4.630727 5.309220 15 H 5.568340 5.228394 4.698201 5.349389 6.228242 16 H 5.068292 4.725135 4.129773 4.837887 5.796299 17 C 4.672921 3.846950 4.276181 5.309358 4.630942 18 H 5.568187 4.698401 5.228062 6.227841 5.349555 19 H 5.069161 4.130673 4.725976 5.797238 4.838491 20 C 3.536023 3.460200 2.983536 3.653039 4.391322 21 H 4.080547 4.263107 3.487449 3.845554 5.139371 22 C 3.536034 2.983704 3.460121 4.391178 3.653225 23 H 4.080409 3.487471 4.262935 5.139091 3.845633 6 7 8 9 10 6 C 0.000000 7 H 1.121305 0.000000 8 C 1.548611 2.217694 0.000000 9 H 2.217607 2.363836 1.121293 0.000000 10 C 1.535702 2.183824 2.520458 3.296523 0.000000 11 H 2.191732 2.526934 3.501272 4.214990 1.118125 12 C 2.520501 3.296463 1.535661 2.184043 2.579409 13 H 3.501315 4.214952 2.191711 2.527120 3.697055 14 C 2.462869 2.705227 2.903321 3.305753 1.536871 15 H 3.444825 3.719429 3.928442 4.390895 2.175018 16 H 2.693056 2.448573 3.290113 3.383819 2.182291 17 C 2.903623 3.305888 2.463119 2.705973 2.509847 18 H 3.928461 4.390905 3.445012 3.720436 3.266108 19 H 3.291093 3.384791 2.693894 2.450086 3.273495 20 C 2.468325 3.445047 2.858948 3.878892 1.502626 21 H 3.310138 4.249166 3.876942 4.926932 2.254304 22 C 2.859058 3.878895 2.468343 3.445232 2.392632 23 H 3.876973 4.926894 3.310069 4.249258 3.444993 11 12 13 14 15 11 H 0.000000 12 C 3.697040 0.000000 13 H 4.814259 1.118137 0.000000 14 C 2.205509 2.509819 3.494647 0.000000 15 H 2.517643 3.266599 4.174302 1.119270 0.000000 16 H 2.544551 3.273051 4.192894 1.119275 1.806917 17 C 3.494691 1.536910 2.205473 1.526408 2.183322 18 H 4.173762 2.174996 2.517825 2.183362 2.302235 19 H 4.193415 2.182384 2.544315 2.185080 2.928402 20 C 2.186631 2.392562 3.354342 2.449730 2.731279 21 H 2.469464 3.444928 4.331706 3.286566 3.294509 22 C 3.354342 1.502686 2.186735 2.837777 3.248864 23 H 4.331702 2.254336 2.469573 3.849411 4.112566 16 17 18 19 20 16 H 0.000000 17 C 2.185158 0.000000 18 H 2.929000 1.119331 0.000000 19 H 2.307397 1.119221 1.807011 0.000000 20 C 3.428941 2.837524 3.247838 3.854665 0.000000 21 H 4.232173 3.849070 4.111258 4.896948 1.093675 22 C 3.854679 2.449607 2.730494 3.428907 1.343930 23 H 4.897053 3.286424 3.293723 4.231968 2.175271 21 22 23 21 H 0.000000 22 C 2.175200 0.000000 23 H 2.630755 1.093652 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 8 0 2.204819 0.000018 0.107970 2 6 0 1.453722 -1.142409 -0.182915 3 6 0 1.453553 1.142474 -0.182888 4 8 0 2.001728 2.209078 0.040036 5 8 0 2.001824 -2.209086 0.039793 6 6 0 0.102854 0.774306 -0.751469 7 1 0 0.026414 1.181946 -1.793252 8 6 0 0.102827 -0.774304 -0.751420 9 1 0 0.026811 -1.181890 -1.793243 10 6 0 -1.073800 1.289698 0.090098 11 1 0 -1.064535 2.407115 0.128775 12 6 0 -1.073771 -1.289712 0.090142 13 1 0 -1.064536 -2.407144 0.128749 14 6 0 -2.353863 0.763169 -0.577867 15 1 0 -3.241736 1.151386 -0.017745 16 1 0 -2.416209 1.153405 -1.625057 17 6 0 -2.354114 -0.763238 -0.577422 18 1 0 -3.241717 -1.150849 -0.016333 19 1 0 -2.417286 -1.153992 -1.624311 20 6 0 -0.993715 0.671967 1.457534 21 1 0 -0.947258 1.315380 2.340701 22 6 0 -0.993677 -0.671963 1.457635 23 1 0 -0.947022 -1.315374 2.340766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075329 0.8809481 0.6589392 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 473.1152164321 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_Product_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) = -0.160170633620 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.13D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.24D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 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 -- -1.59089 -1.48415 -1.45155 -1.37196 -1.21486 Alpha occ. eigenvalues -- -1.21130 -1.18014 -0.97683 -0.89921 -0.86086 Alpha occ. eigenvalues -- -0.84863 -0.79906 -0.69274 -0.68469 -0.66533 Alpha occ. eigenvalues -- -0.64928 -0.62799 -0.60256 -0.58587 -0.56479 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51031 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03644 0.05676 0.07830 Alpha virt. eigenvalues -- 0.09019 0.09332 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18997 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.245400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.692954 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692918 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254963 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.255004 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137645 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 0.859769 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137611 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859798 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.067342 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876651 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067353 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.876652 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155994 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913113 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155981 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902574 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.913091 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.167243 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849079 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.167219 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849062 Mulliken charges: 1 1 O -0.245400 2 C 0.307046 3 C 0.307082 4 O -0.254963 5 O -0.255004 6 C -0.137645 7 H 0.140231 8 C -0.137611 9 H 0.140202 10 C -0.067342 11 H 0.123349 12 C -0.067353 13 H 0.123348 14 C -0.155994 15 H 0.097416 16 H 0.086887 17 C -0.155981 18 H 0.097426 19 H 0.086909 20 C -0.167243 21 H 0.150921 22 C -0.167219 23 H 0.150938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.245400 2 C 0.307046 3 C 0.307082 4 O -0.254963 5 O -0.255004 6 C 0.002586 8 C 0.002591 10 C 0.056007 12 C 0.055995 14 C 0.028308 17 C 0.028353 20 C -0.016322 22 C -0.016281 APT charges: 1 1 O -0.909211 2 C 1.132558 3 C 1.132493 4 O -0.714743 5 O -0.714829 6 C -0.162058 7 H 0.089774 8 C -0.161888 9 H 0.089725 10 C 0.035336 11 H 0.066120 12 C 0.035280 13 H 0.066120 14 C -0.049203 15 H 0.041467 16 H 0.030801 17 C -0.049178 18 H 0.041464 19 H 0.030825 20 C -0.149929 21 H 0.134477 22 C -0.149888 23 H 0.134498 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.909211 2 C 1.132558 3 C 1.132493 4 O -0.714743 5 O -0.714829 6 C -0.072284 8 C -0.072163 10 C 0.101456 12 C 0.101399 14 C 0.023066 17 C 0.023111 20 C -0.015452 22 C -0.015389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2971 Y= 0.0006 Z= -1.7637 Tot= 5.5830 N-N= 4.731152164321D+02 E-N=-8.479130910922D+02 KE=-4.736098712573D+01 Exact polarizability: 74.661 -0.002 110.193 6.212 0.001 64.092 Approx polarizability: 49.478 -0.001 94.293 5.577 0.001 45.027 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 --- -5.7744 -5.0213 -4.1851 -0.0034 0.0390 0.1064 Low frequencies --- 72.0820 147.9547 167.1114 Diagonal vibrational polarizability: 11.6189141 15.0766485 7.1095167 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 -- 72.0810 147.9547 167.1113 Red. masses -- 5.1678 9.1598 7.5278 Frc consts -- 0.0158 0.1181 0.1239 IR Inten -- 0.1401 4.9008 0.9513 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.05 0.00 0.05 0.00 -0.27 -0.23 0.00 0.46 2 6 0.02 -0.04 -0.09 -0.04 0.00 -0.05 -0.07 0.00 0.04 3 6 -0.02 -0.04 0.09 -0.04 0.00 -0.05 -0.07 0.00 0.04 4 8 -0.07 -0.05 0.25 -0.21 0.00 0.35 -0.05 0.01 -0.07 5 8 0.07 -0.05 -0.26 -0.21 0.00 0.35 -0.05 -0.01 -0.07 6 6 0.02 -0.02 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 7 1 0.12 -0.05 -0.04 0.00 0.02 -0.13 0.03 0.03 -0.13 8 6 -0.02 -0.02 0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 9 1 -0.12 -0.05 0.04 0.00 -0.02 -0.13 0.03 -0.03 -0.13 10 6 -0.04 0.04 -0.13 0.05 0.00 -0.07 0.04 0.00 -0.08 11 1 -0.07 0.04 -0.25 0.05 0.00 -0.08 0.04 0.00 -0.09 12 6 0.04 0.04 0.13 0.05 0.00 -0.07 0.04 0.00 -0.08 13 1 0.07 0.04 0.25 0.05 0.00 -0.08 0.04 0.00 -0.09 14 6 0.00 -0.07 -0.12 -0.01 0.00 0.06 -0.03 0.00 0.08 15 1 -0.03 0.02 -0.23 0.04 0.00 0.16 0.04 0.00 0.18 16 1 0.06 -0.24 -0.18 -0.13 0.00 0.07 -0.15 0.00 0.08 17 6 0.00 -0.07 0.12 -0.01 0.00 0.06 -0.03 0.00 0.08 18 1 0.03 0.02 0.23 0.04 0.00 0.16 0.04 0.00 0.18 19 1 -0.06 -0.24 0.18 -0.13 0.00 0.07 -0.15 0.00 0.08 20 6 -0.04 0.18 -0.07 0.22 0.00 -0.08 0.24 0.00 -0.09 21 1 -0.07 0.28 -0.13 0.35 0.00 -0.09 0.39 0.00 -0.09 22 6 0.04 0.18 0.07 0.22 0.00 -0.08 0.24 0.00 -0.09 23 1 0.07 0.28 0.13 0.35 0.00 -0.09 0.39 0.00 -0.09 4 5 6 A A A Frequencies -- 196.0878 252.7046 340.7054 Red. masses -- 3.8714 2.0163 5.4347 Frc consts -- 0.0877 0.0759 0.3717 IR Inten -- 1.2742 1.3234 11.8135 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.03 2 6 0.05 -0.05 0.04 0.00 0.00 0.01 0.02 -0.01 0.01 3 6 -0.05 -0.05 -0.04 0.00 0.00 -0.01 0.02 0.01 0.01 4 8 -0.21 0.01 0.04 -0.07 0.03 -0.01 0.26 -0.13 0.09 5 8 0.21 0.01 -0.04 0.07 0.03 0.01 0.26 0.13 0.09 6 6 -0.01 -0.13 -0.07 0.01 -0.03 0.00 -0.01 0.02 -0.03 7 1 -0.04 -0.23 -0.10 0.00 -0.03 0.00 0.05 0.00 -0.04 8 6 0.01 -0.13 0.07 -0.01 -0.03 0.00 -0.01 -0.02 -0.03 9 1 0.04 -0.23 0.10 0.00 -0.03 0.00 0.05 0.00 -0.04 10 6 0.09 0.01 -0.02 0.04 -0.02 0.03 -0.07 0.00 -0.10 11 1 0.22 0.01 -0.05 0.09 -0.02 0.09 -0.09 0.00 -0.13 12 6 -0.09 0.01 0.02 -0.04 -0.02 -0.03 -0.07 0.00 -0.10 13 1 -0.22 0.01 0.05 -0.09 -0.02 -0.09 -0.09 0.00 -0.13 14 6 -0.01 0.13 0.10 0.09 0.07 -0.12 -0.19 0.00 0.10 15 1 0.08 0.04 0.31 0.02 0.29 -0.39 -0.07 -0.01 0.31 16 1 -0.19 0.28 0.17 0.37 -0.10 -0.21 -0.42 0.01 0.13 17 6 0.01 0.13 -0.10 -0.09 0.07 0.12 -0.19 0.00 0.10 18 1 -0.08 0.04 -0.31 -0.02 0.29 0.39 -0.07 0.01 0.31 19 1 0.19 0.28 -0.17 -0.37 -0.10 0.21 -0.42 -0.01 0.13 20 6 0.08 0.03 -0.01 0.00 -0.08 0.01 -0.04 0.00 -0.10 21 1 0.17 0.04 -0.02 0.00 -0.10 0.02 -0.03 0.00 -0.10 22 6 -0.08 0.03 0.01 0.00 -0.08 -0.01 -0.04 0.00 -0.10 23 1 -0.17 0.04 0.02 0.00 -0.10 -0.02 -0.03 0.00 -0.10 7 8 9 A A A Frequencies -- 382.7121 404.3071 451.3769 Red. masses -- 3.8264 2.7580 5.0119 Frc consts -- 0.3302 0.2656 0.6016 IR Inten -- 0.0031 2.4054 12.7198 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.06 0.00 0.07 0.00 0.05 0.21 0.00 -0.03 2 6 -0.05 0.08 0.05 0.06 0.01 -0.02 0.07 0.01 0.17 3 6 0.05 0.08 -0.05 0.06 -0.01 -0.02 0.07 -0.01 0.17 4 8 0.08 0.05 0.07 -0.08 0.06 -0.02 -0.07 0.11 -0.08 5 8 -0.08 0.05 -0.07 -0.08 -0.06 -0.02 -0.07 -0.11 -0.08 6 6 0.06 0.03 -0.08 0.08 -0.02 -0.06 0.05 -0.01 0.15 7 1 0.06 -0.04 -0.10 0.09 0.01 -0.05 0.22 -0.03 0.13 8 6 -0.06 0.03 0.08 0.08 0.02 -0.06 0.05 0.01 0.15 9 1 -0.06 -0.04 0.10 0.09 -0.01 -0.05 0.22 0.03 0.13 10 6 0.09 -0.05 -0.04 0.09 0.00 -0.05 -0.11 0.00 -0.08 11 1 0.00 -0.05 -0.03 0.15 0.00 -0.08 -0.17 0.00 -0.12 12 6 -0.09 -0.05 0.04 0.09 0.00 -0.05 -0.11 0.00 -0.08 13 1 0.00 -0.05 0.03 0.15 0.00 -0.08 -0.17 0.00 -0.12 14 6 0.06 -0.11 0.01 -0.01 0.00 0.12 -0.15 -0.01 -0.02 15 1 0.10 -0.06 0.04 0.11 -0.01 0.33 -0.11 -0.01 0.05 16 1 0.05 -0.11 0.01 -0.23 0.02 0.15 -0.22 0.01 -0.01 17 6 -0.06 -0.11 -0.01 -0.01 0.00 0.12 -0.15 0.01 -0.02 18 1 -0.10 -0.06 -0.04 0.11 0.01 0.33 -0.11 0.01 0.05 19 1 -0.05 -0.11 -0.01 -0.23 -0.02 0.15 -0.22 -0.01 -0.01 20 6 0.23 -0.04 -0.04 -0.13 0.00 -0.03 0.09 0.00 -0.09 21 1 0.57 -0.01 -0.08 -0.44 0.00 -0.02 0.39 0.00 -0.10 22 6 -0.23 -0.04 0.04 -0.13 0.00 -0.03 0.09 0.00 -0.09 23 1 -0.57 -0.01 0.08 -0.44 0.00 -0.02 0.39 0.00 -0.10 10 11 12 A A A Frequencies -- 505.6771 590.8573 618.0740 Red. masses -- 4.2055 3.6165 5.5525 Frc consts -- 0.6336 0.7439 1.2497 IR Inten -- 5.0505 9.3056 1.7387 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 2 6 -0.01 0.09 0.18 -0.09 0.02 -0.17 -0.18 -0.05 0.21 3 6 0.01 0.09 -0.18 0.09 0.02 0.17 0.18 -0.05 -0.21 4 8 0.11 -0.02 0.11 0.01 0.12 -0.04 -0.09 0.03 0.04 5 8 -0.11 -0.02 -0.11 -0.01 0.12 0.04 0.09 0.03 -0.04 6 6 -0.01 -0.06 -0.12 0.13 -0.05 0.04 0.07 0.09 -0.01 7 1 -0.13 -0.24 -0.18 0.35 -0.01 0.04 -0.11 0.12 0.01 8 6 0.01 -0.06 0.12 -0.13 -0.05 -0.04 -0.07 0.09 0.01 9 1 0.13 -0.24 0.18 -0.35 -0.01 -0.04 0.11 0.12 -0.01 10 6 0.02 -0.05 -0.06 0.11 -0.07 -0.09 0.10 0.05 0.09 11 1 0.13 -0.05 0.00 0.17 -0.06 -0.11 -0.02 0.04 0.02 12 6 -0.02 -0.05 0.06 -0.11 -0.07 0.09 -0.10 0.05 -0.09 13 1 -0.13 -0.05 0.00 -0.17 -0.06 0.11 0.02 0.04 -0.02 14 6 -0.03 0.07 -0.01 0.05 0.00 0.02 0.13 -0.14 0.07 15 1 0.02 0.07 0.08 0.17 0.01 0.22 0.15 -0.13 0.10 16 1 -0.14 0.09 0.00 -0.13 0.05 0.06 0.17 -0.10 0.09 17 6 0.03 0.07 0.01 -0.05 0.00 -0.02 -0.13 -0.14 -0.07 18 1 -0.02 0.07 -0.08 -0.18 0.01 -0.22 -0.15 -0.13 -0.10 19 1 0.14 0.09 0.00 0.13 0.05 -0.06 -0.17 -0.10 -0.09 20 6 -0.14 -0.09 -0.05 -0.08 -0.04 -0.06 -0.09 0.09 0.11 21 1 -0.44 -0.04 -0.07 -0.32 0.04 -0.10 -0.38 0.00 0.18 22 6 0.14 -0.09 0.05 0.08 -0.04 0.06 0.09 0.09 -0.11 23 1 0.44 -0.04 0.07 0.32 0.04 0.10 0.38 0.00 -0.18 13 14 15 A A A Frequencies -- 653.3564 665.2101 692.4517 Red. masses -- 7.0331 5.4279 12.2465 Frc consts -- 1.7689 1.4151 3.4597 IR Inten -- 8.8571 1.8856 2.0673 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.00 0.20 0.00 -0.14 0.00 -0.34 0.00 -0.06 2 6 0.18 0.08 -0.23 -0.13 -0.09 0.07 0.10 -0.37 -0.13 3 6 0.18 -0.08 -0.23 0.13 -0.09 -0.07 0.10 0.37 -0.13 4 8 -0.04 -0.03 0.05 -0.11 0.01 -0.02 0.11 0.39 0.08 5 8 -0.04 0.03 0.05 0.11 0.01 0.02 0.11 -0.39 0.08 6 6 0.03 -0.04 -0.08 0.05 0.22 -0.07 0.11 0.06 0.05 7 1 -0.17 0.08 -0.02 0.12 0.28 -0.05 -0.09 -0.12 -0.01 8 6 0.03 0.04 -0.08 -0.05 0.22 0.07 0.11 -0.06 0.05 9 1 -0.17 -0.08 -0.02 -0.12 0.28 0.05 -0.09 0.12 -0.01 10 6 -0.09 -0.21 0.04 -0.07 0.03 -0.11 -0.03 -0.09 0.00 11 1 -0.11 -0.21 0.03 -0.18 0.02 0.13 -0.11 -0.08 0.00 12 6 -0.09 0.21 0.04 0.07 0.03 0.11 -0.03 0.09 0.00 13 1 -0.11 0.21 0.03 0.18 0.02 -0.13 -0.11 0.08 0.00 14 6 -0.17 -0.02 -0.07 -0.11 0.07 -0.07 -0.07 -0.01 -0.03 15 1 -0.18 0.08 -0.18 -0.08 0.01 0.03 -0.04 0.01 0.01 16 1 0.00 0.02 -0.07 -0.29 0.03 -0.06 -0.09 0.03 -0.01 17 6 -0.17 0.02 -0.07 0.11 0.07 0.07 -0.07 0.01 -0.03 18 1 -0.19 -0.08 -0.18 0.08 0.01 -0.03 -0.04 -0.01 0.01 19 1 0.00 -0.02 -0.07 0.29 0.03 0.06 -0.09 -0.03 -0.01 20 6 -0.01 0.00 0.16 0.01 -0.16 -0.15 -0.01 0.00 0.05 21 1 0.23 0.11 0.06 0.11 -0.07 -0.22 0.12 0.05 0.00 22 6 -0.01 0.01 0.16 -0.01 -0.16 0.15 -0.01 0.00 0.05 23 1 0.23 -0.11 0.06 -0.11 -0.07 0.22 0.12 -0.05 0.00 16 17 18 A A A Frequencies -- 733.3232 811.0019 817.9467 Red. masses -- 5.5319 4.9577 1.2888 Frc consts -- 1.7527 1.9212 0.5080 IR Inten -- 9.4000 4.5549 5.4189 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.12 0.00 0.07 0.00 0.02 0.00 0.00 2 6 0.12 0.01 -0.22 0.21 -0.02 -0.09 0.01 -0.01 0.01 3 6 0.12 -0.01 -0.22 -0.21 -0.02 0.09 0.01 0.01 0.01 4 8 -0.02 0.01 0.05 -0.02 -0.12 -0.05 0.01 0.02 0.00 5 8 -0.02 -0.01 0.05 0.02 -0.12 0.05 0.01 -0.02 0.00 6 6 -0.06 0.03 0.14 -0.03 0.16 -0.15 0.00 0.01 -0.02 7 1 -0.25 -0.18 0.06 0.07 0.16 -0.16 0.03 0.02 -0.02 8 6 -0.06 -0.03 0.14 0.03 0.16 0.15 0.00 -0.01 -0.03 9 1 -0.25 0.18 0.06 -0.07 0.16 0.16 0.03 -0.02 -0.02 10 6 -0.05 0.27 0.03 0.11 0.06 -0.03 -0.01 0.02 0.00 11 1 -0.09 0.26 0.04 -0.01 0.06 0.10 -0.01 0.02 -0.02 12 6 -0.05 -0.27 0.03 -0.11 0.06 0.03 -0.01 -0.02 0.00 13 1 -0.09 -0.26 0.04 0.01 0.06 -0.10 -0.01 -0.02 -0.02 14 6 0.05 0.02 0.04 0.15 -0.06 0.04 -0.05 0.00 0.07 15 1 -0.02 -0.06 -0.01 0.27 0.01 0.19 -0.17 0.27 -0.33 16 1 0.02 -0.06 0.01 0.07 -0.04 0.06 0.33 -0.27 -0.08 17 6 0.05 -0.03 0.04 -0.15 -0.06 -0.04 -0.05 0.00 0.07 18 1 -0.02 0.06 -0.01 -0.27 0.01 -0.20 -0.16 -0.27 -0.33 19 1 0.02 0.06 0.01 -0.06 -0.04 -0.06 0.33 0.27 -0.08 20 6 -0.04 0.01 -0.15 0.00 -0.05 -0.05 0.04 0.00 -0.03 21 1 0.28 -0.19 -0.02 -0.37 -0.02 -0.05 -0.28 -0.03 0.01 22 6 -0.04 -0.01 -0.15 0.00 -0.05 0.05 0.04 0.00 -0.03 23 1 0.28 0.19 -0.02 0.37 -0.02 0.05 -0.28 0.03 0.01 19 20 21 A A A Frequencies -- 862.2685 963.1154 968.9567 Red. masses -- 1.5185 2.7939 1.7001 Frc consts -- 0.6652 1.5269 0.9404 IR Inten -- 48.6748 6.6709 0.5174 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 2 6 0.01 0.00 -0.03 -0.03 0.02 -0.07 -0.02 0.00 -0.04 3 6 0.01 0.00 -0.03 -0.03 -0.02 -0.07 0.02 0.00 0.04 4 8 -0.01 -0.01 0.01 -0.03 -0.06 0.00 0.01 0.03 0.00 5 8 -0.01 0.01 0.01 -0.03 0.06 0.00 -0.01 0.03 0.00 6 6 -0.02 0.01 0.06 0.04 -0.09 0.18 0.01 -0.01 -0.08 7 1 -0.06 -0.06 0.03 0.01 -0.37 0.05 0.09 -0.18 -0.14 8 6 -0.02 -0.01 0.06 0.04 0.09 0.18 -0.01 -0.01 0.08 9 1 -0.06 0.06 0.03 0.01 0.37 0.05 -0.09 -0.18 0.14 10 6 -0.01 0.00 0.00 0.06 -0.09 -0.07 -0.02 0.02 0.02 11 1 -0.11 0.00 0.02 0.22 -0.08 -0.29 -0.01 0.01 0.01 12 6 -0.01 0.00 0.00 0.06 0.09 -0.07 0.02 0.02 -0.02 13 1 -0.11 0.00 0.02 0.22 0.08 -0.29 0.01 0.01 -0.01 14 6 -0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.07 0.00 0.05 15 1 0.02 -0.13 0.10 0.09 0.25 -0.02 -0.26 -0.07 -0.23 16 1 -0.15 0.15 0.02 0.05 -0.18 -0.05 0.20 0.00 0.02 17 6 -0.02 0.01 -0.06 -0.01 0.01 0.02 0.07 0.00 -0.05 18 1 0.02 0.13 0.10 0.09 -0.25 -0.02 0.26 -0.07 0.23 19 1 -0.15 -0.15 0.02 0.05 0.18 -0.05 -0.20 0.00 -0.02 20 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 0.02 21 1 -0.62 0.00 0.04 0.05 0.13 -0.11 -0.48 -0.07 0.10 22 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 23 1 -0.62 0.00 0.04 0.05 -0.13 -0.11 0.47 -0.07 -0.10 22 23 24 A A A Frequencies -- 997.3855 1016.9015 1030.3309 Red. masses -- 1.9245 2.2187 2.7060 Frc consts -- 1.1280 1.3518 1.6925 IR Inten -- 1.7335 0.1322 0.0313 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 4 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 5 8 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.02 0.01 0.10 -0.01 -0.06 0.08 -0.01 -0.05 0.08 7 1 -0.13 0.28 0.21 -0.04 -0.17 0.03 -0.06 -0.08 0.06 8 6 0.02 0.01 -0.10 0.01 -0.06 -0.08 0.02 -0.05 -0.08 9 1 0.13 0.28 -0.21 0.04 -0.17 -0.03 0.06 -0.08 -0.06 10 6 0.00 -0.09 -0.01 0.01 0.17 -0.01 -0.01 0.12 0.01 11 1 -0.06 -0.08 -0.03 0.04 0.15 0.02 0.04 0.12 0.03 12 6 0.00 -0.09 0.01 -0.01 0.17 0.01 0.01 0.12 -0.01 13 1 0.06 -0.08 0.03 -0.04 0.15 -0.02 -0.04 0.12 -0.03 14 6 0.01 0.02 -0.01 0.01 -0.03 -0.09 0.03 -0.04 0.12 15 1 0.08 0.11 0.05 0.14 -0.09 0.17 -0.16 -0.12 -0.15 16 1 -0.01 0.07 0.01 -0.38 -0.21 -0.11 0.42 0.04 0.11 17 6 -0.01 0.02 0.01 -0.01 -0.03 0.09 -0.03 -0.04 -0.12 18 1 -0.08 0.11 -0.05 -0.14 -0.09 -0.17 0.16 -0.12 0.15 19 1 0.01 0.07 -0.01 0.38 -0.21 0.11 -0.43 0.04 -0.11 20 6 0.12 0.02 -0.05 0.07 -0.05 -0.01 -0.04 -0.06 -0.17 21 1 -0.46 0.21 -0.16 -0.23 -0.25 0.14 0.07 0.15 -0.33 22 6 -0.12 0.02 0.05 -0.07 -0.05 0.01 0.04 -0.06 0.18 23 1 0.46 0.21 0.16 0.23 -0.25 -0.14 -0.07 0.15 0.33 25 26 27 A A A Frequencies -- 1036.7671 1095.2664 1101.8159 Red. masses -- 1.7485 1.6823 1.8531 Frc consts -- 1.1073 1.1890 1.3254 IR Inten -- 0.4571 6.4808 9.5676 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 -0.03 2 6 0.00 -0.01 0.02 0.03 -0.02 0.05 0.01 0.03 -0.04 3 6 0.00 0.01 0.02 -0.03 -0.02 -0.05 0.01 -0.03 -0.04 4 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.05 -0.01 5 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.04 -0.01 6 6 -0.02 -0.05 -0.01 0.07 0.00 0.04 0.10 0.09 0.04 7 1 -0.09 -0.07 -0.01 0.43 0.28 0.10 0.41 0.35 0.13 8 6 -0.02 0.05 -0.01 -0.07 0.00 -0.04 0.10 -0.09 0.04 9 1 -0.09 0.07 -0.01 -0.44 0.28 -0.10 0.41 -0.35 0.13 10 6 0.05 0.04 0.03 0.04 0.01 -0.02 0.02 0.00 0.01 11 1 0.59 0.03 0.19 0.29 0.01 -0.13 -0.08 -0.01 0.35 12 6 0.05 -0.04 0.03 -0.04 0.01 0.02 0.02 0.00 0.02 13 1 0.59 -0.03 0.19 -0.29 0.01 0.12 -0.08 0.01 0.35 14 6 -0.09 0.12 -0.05 -0.07 0.00 0.02 -0.05 0.03 -0.01 15 1 -0.08 0.10 -0.05 -0.19 -0.10 -0.14 0.02 0.13 0.01 16 1 -0.07 0.18 -0.02 0.04 -0.08 -0.02 -0.04 0.02 -0.01 17 6 -0.09 -0.12 -0.05 0.07 0.00 -0.02 -0.05 -0.03 -0.01 18 1 -0.08 -0.10 -0.05 0.19 -0.10 0.14 0.02 -0.13 0.01 19 1 -0.06 -0.18 -0.02 -0.03 -0.08 0.02 -0.04 -0.02 -0.01 20 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 21 1 0.03 -0.11 0.07 0.02 -0.12 0.10 0.02 -0.09 0.04 22 6 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.02 23 1 0.03 0.11 0.07 -0.02 -0.12 -0.10 0.02 0.09 0.04 28 29 30 A A A Frequencies -- 1117.5946 1121.4326 1126.5288 Red. masses -- 1.2564 1.7516 1.1913 Frc consts -- 0.9246 1.2979 0.8908 IR Inten -- 0.0239 0.9120 2.2276 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 2 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 8 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 0.03 -0.02 0.02 0.04 -0.01 -0.03 0.04 -0.03 0.01 7 1 0.33 -0.12 -0.04 0.42 -0.25 -0.16 0.13 -0.02 0.00 8 6 -0.03 -0.02 -0.02 0.04 0.01 -0.03 0.04 0.03 0.01 9 1 -0.33 -0.13 0.05 0.41 0.25 -0.16 0.13 0.02 0.00 10 6 -0.06 0.01 -0.02 -0.01 0.11 -0.02 -0.02 -0.03 0.02 11 1 -0.51 0.02 -0.17 -0.02 0.11 -0.33 0.05 -0.02 -0.13 12 6 0.06 0.01 0.02 -0.01 -0.11 -0.02 -0.02 0.03 0.02 13 1 0.51 0.02 0.17 -0.02 -0.11 -0.33 0.05 0.02 -0.13 14 6 0.05 0.02 0.02 -0.03 0.01 -0.02 -0.01 -0.01 0.04 15 1 0.09 0.08 0.05 -0.07 -0.05 -0.05 -0.25 -0.36 -0.11 16 1 0.09 0.17 0.06 -0.13 -0.08 -0.05 0.28 0.36 0.16 17 6 -0.05 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.01 0.04 18 1 -0.09 0.08 -0.05 -0.07 0.05 -0.05 -0.25 0.36 -0.11 19 1 -0.09 0.17 -0.06 -0.13 0.08 -0.05 0.28 -0.36 0.16 20 6 0.01 -0.01 0.01 0.01 0.02 0.13 -0.01 0.00 -0.04 21 1 -0.01 -0.11 0.08 0.01 -0.08 0.21 0.00 -0.12 0.04 22 6 -0.01 -0.01 -0.01 0.01 -0.02 0.13 -0.01 0.00 -0.04 23 1 0.01 -0.11 -0.08 0.01 0.08 0.21 0.00 0.12 0.04 31 32 33 A A A Frequencies -- 1152.2082 1156.7304 1161.9708 Red. masses -- 1.0645 1.2272 1.1223 Frc consts -- 0.8326 0.9675 0.8928 IR Inten -- 0.5043 2.7544 1.2832 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.02 0.01 -0.03 0.01 0.00 0.03 0.00 -0.01 7 1 -0.17 0.31 0.15 -0.18 0.08 0.04 -0.06 -0.40 -0.16 8 6 0.00 0.02 0.01 0.03 0.01 0.00 0.03 0.00 -0.01 9 1 -0.17 -0.32 0.15 0.18 0.08 -0.04 -0.06 0.40 -0.16 10 6 0.02 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.03 0.01 11 1 0.03 0.00 -0.34 0.02 0.02 -0.43 -0.21 -0.04 0.25 12 6 0.02 0.01 0.02 0.00 0.01 0.03 0.02 0.03 0.01 13 1 0.03 0.00 -0.34 -0.02 0.02 0.43 -0.21 0.04 0.24 14 6 -0.01 -0.03 -0.02 -0.02 0.00 0.08 -0.01 -0.02 -0.01 15 1 0.07 0.07 0.04 0.08 0.37 -0.02 0.06 0.08 0.03 16 1 -0.06 -0.07 -0.03 0.03 -0.28 -0.05 0.00 -0.01 0.00 17 6 -0.01 0.03 -0.02 0.02 0.00 -0.08 -0.01 0.02 -0.01 18 1 0.07 -0.07 0.04 -0.08 0.37 0.02 0.06 -0.08 0.03 19 1 -0.06 0.07 -0.03 -0.03 -0.28 0.05 0.00 0.01 0.00 20 6 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.03 21 1 0.01 -0.38 0.27 0.01 -0.16 0.10 0.04 -0.37 0.22 22 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.02 -0.03 23 1 0.01 0.38 0.27 -0.01 -0.15 -0.09 0.04 0.37 0.22 34 35 36 A A A Frequencies -- 1179.1874 1211.9141 1237.8186 Red. masses -- 1.1200 1.3330 1.6551 Frc consts -- 0.9176 1.1535 1.4941 IR Inten -- 1.4029 0.4726 0.1534 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.02 -0.03 3 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.02 -0.03 4 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 5 8 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 6 6 -0.01 0.01 -0.01 0.02 0.06 0.00 -0.10 -0.07 0.00 7 1 -0.21 0.11 0.04 -0.20 -0.05 -0.03 0.44 0.05 0.00 8 6 0.01 0.01 0.01 0.02 -0.06 0.00 -0.10 0.07 0.00 9 1 0.21 0.11 -0.04 -0.20 0.05 -0.03 0.44 -0.05 0.00 10 6 0.01 0.00 -0.02 0.06 0.03 0.01 -0.06 -0.04 -0.01 11 1 0.07 0.02 -0.40 -0.30 0.04 -0.26 -0.06 -0.03 -0.02 12 6 -0.01 0.00 0.02 0.06 -0.03 0.01 -0.06 0.04 -0.01 13 1 -0.07 0.02 0.40 -0.30 -0.04 -0.26 -0.06 0.03 -0.02 14 6 0.03 0.00 -0.05 -0.05 0.06 -0.01 0.05 0.06 0.01 15 1 -0.09 -0.31 -0.03 0.08 0.26 0.03 0.25 0.30 0.17 16 1 0.09 0.35 0.08 0.19 0.37 0.09 0.17 0.20 0.06 17 6 -0.03 0.00 0.05 -0.05 -0.06 -0.01 0.05 -0.06 0.01 18 1 0.09 -0.31 0.03 0.09 -0.26 0.03 0.25 -0.30 0.17 19 1 -0.09 0.35 -0.08 0.19 -0.37 0.09 0.17 -0.20 0.06 20 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 21 1 0.00 -0.15 0.09 0.04 0.13 -0.07 -0.03 -0.12 0.07 22 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 23 1 0.00 -0.15 -0.09 0.04 -0.13 -0.07 -0.03 0.12 0.07 37 38 39 A A A Frequencies -- 1254.1650 1284.6563 1297.4643 Red. masses -- 2.1245 1.4917 3.3324 Frc consts -- 1.9689 1.4505 3.3052 IR Inten -- 90.2769 24.6313 234.3499 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 2 6 -0.03 -0.06 -0.04 0.01 0.02 0.00 -0.13 -0.12 -0.06 3 6 0.03 -0.06 0.04 -0.01 0.02 0.00 0.13 -0.12 0.06 4 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 5 8 0.01 -0.03 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.09 0.02 0.02 0.00 -0.10 -0.07 -0.01 -0.03 -0.06 7 1 -0.44 -0.19 -0.02 -0.05 0.50 0.18 -0.19 0.13 0.04 8 6 -0.09 0.02 -0.02 0.00 -0.10 0.07 0.01 -0.03 0.06 9 1 0.44 -0.19 0.02 0.05 0.50 -0.18 0.19 0.13 -0.04 10 6 0.12 0.00 0.01 0.04 0.02 -0.01 -0.15 0.00 -0.05 11 1 -0.43 0.00 -0.02 -0.32 0.01 0.22 0.28 -0.01 0.26 12 6 -0.12 -0.01 -0.01 -0.04 0.02 0.01 0.15 0.00 0.05 13 1 0.43 0.00 0.02 0.32 0.01 -0.22 -0.28 -0.01 -0.26 14 6 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.06 -0.02 0.02 15 1 -0.14 -0.04 -0.11 -0.04 -0.02 -0.03 0.14 0.13 0.08 16 1 -0.06 -0.04 -0.03 0.00 -0.03 -0.01 0.10 0.10 0.06 17 6 0.07 0.01 0.01 0.01 0.00 -0.01 -0.06 -0.02 -0.02 18 1 0.14 -0.04 0.11 0.04 -0.02 0.03 -0.14 0.12 -0.08 19 1 0.06 -0.04 0.03 0.00 -0.03 0.01 -0.10 0.10 -0.06 20 6 -0.02 0.00 -0.01 -0.01 0.02 -0.03 0.02 0.04 -0.04 21 1 0.02 0.02 -0.02 0.02 -0.17 0.11 -0.02 -0.30 0.21 22 6 0.02 0.00 0.01 0.01 0.02 0.03 -0.02 0.04 0.04 23 1 -0.02 0.02 0.02 -0.02 -0.17 -0.11 0.02 -0.30 -0.21 40 41 42 A A A Frequencies -- 1301.4593 1314.9796 1323.9979 Red. masses -- 5.2661 1.8663 3.8197 Frc consts -- 5.2554 1.9014 3.9451 IR Inten -- 8.0474 31.6771 0.8369 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 -0.01 0.00 0.06 0.00 0.08 0.00 0.04 2 6 -0.02 0.01 0.01 -0.04 -0.04 -0.02 -0.03 -0.01 -0.03 3 6 -0.02 -0.01 0.01 0.04 -0.04 0.02 -0.02 0.01 -0.03 4 8 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 5 8 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.19 0.06 -0.02 0.00 -0.05 -0.09 -0.12 0.29 0.06 7 1 -0.43 -0.10 -0.03 0.09 0.23 0.03 0.10 -0.12 -0.11 8 6 0.19 -0.06 -0.02 0.00 -0.05 0.09 -0.12 -0.29 0.06 9 1 -0.43 0.10 -0.03 -0.08 0.23 -0.03 0.10 0.12 -0.11 10 6 -0.26 -0.04 -0.05 -0.04 0.04 0.10 0.02 -0.07 -0.11 11 1 0.18 -0.02 -0.13 -0.05 0.05 -0.32 0.46 -0.06 -0.14 12 6 -0.26 0.04 -0.05 0.04 0.04 -0.10 0.02 0.07 -0.11 13 1 0.18 0.02 -0.13 0.05 0.05 0.32 0.46 0.06 -0.14 14 6 0.13 0.23 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 15 1 0.03 0.10 0.00 0.01 -0.08 0.03 -0.03 -0.11 0.00 16 1 -0.08 0.00 -0.01 -0.15 -0.14 -0.06 0.17 0.04 0.03 17 6 0.13 -0.23 0.06 -0.03 0.02 0.02 0.01 0.02 0.02 18 1 0.03 -0.10 0.00 -0.01 -0.08 -0.03 -0.03 0.11 0.00 19 1 -0.08 0.00 -0.01 0.15 -0.14 0.06 0.17 -0.04 0.03 20 6 0.03 0.00 0.03 0.01 -0.06 0.05 0.00 -0.01 0.03 21 1 -0.13 -0.11 0.11 -0.02 0.40 -0.29 0.03 -0.19 0.15 22 6 0.03 0.00 0.02 -0.01 -0.06 -0.05 0.00 0.01 0.03 23 1 -0.13 0.12 0.12 0.02 0.39 0.28 0.03 0.19 0.15 43 44 45 A A A Frequencies -- 1357.7630 1373.4052 1380.1013 Red. masses -- 2.2226 4.3234 2.0371 Frc consts -- 2.4141 4.8048 2.2861 IR Inten -- 1.6581 59.4316 9.5318 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.11 0.07 0.02 -0.03 -0.02 0.00 3 6 0.00 0.01 0.00 -0.11 0.07 -0.02 0.03 -0.02 0.00 4 8 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 6 6 -0.07 -0.04 0.03 0.29 -0.01 -0.01 -0.08 0.02 0.03 7 1 -0.05 0.13 0.08 -0.40 0.01 0.05 0.01 -0.02 0.00 8 6 -0.06 0.04 0.03 -0.29 -0.01 0.01 0.08 0.02 -0.03 9 1 -0.05 -0.13 0.08 0.40 0.01 -0.05 -0.01 -0.02 0.00 10 6 0.10 -0.03 -0.11 -0.16 -0.01 0.01 0.01 -0.03 -0.11 11 1 -0.38 -0.02 0.09 0.14 -0.02 0.02 -0.10 -0.03 0.07 12 6 0.10 0.03 -0.11 0.16 -0.01 -0.01 -0.01 -0.03 0.11 13 1 -0.38 0.02 0.09 -0.14 -0.02 -0.02 0.10 -0.03 -0.07 14 6 0.03 0.15 0.04 0.10 0.06 0.06 0.09 0.10 0.06 15 1 -0.30 -0.22 -0.26 -0.13 -0.16 -0.12 -0.19 -0.47 0.00 16 1 -0.18 -0.07 -0.03 -0.23 -0.23 -0.04 0.00 -0.40 -0.13 17 6 0.03 -0.15 0.04 -0.10 0.06 -0.06 -0.09 0.10 -0.06 18 1 -0.30 0.22 -0.26 0.13 -0.16 0.12 0.19 -0.47 0.00 19 1 -0.18 0.07 -0.03 0.23 -0.23 0.04 0.00 -0.40 0.13 20 6 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 -0.01 0.05 21 1 0.04 -0.12 0.11 -0.01 -0.04 0.03 0.00 0.02 0.02 22 6 -0.01 0.01 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.05 23 1 0.04 0.12 0.11 0.01 -0.04 -0.03 0.00 0.02 -0.02 46 47 48 A A A Frequencies -- 1402.9255 1405.9390 1416.5903 Red. masses -- 1.2827 2.4069 1.3026 Frc consts -- 1.4875 2.8031 1.5401 IR Inten -- 0.9400 26.2462 17.5089 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.07 0.00 0.03 -0.03 0.00 -0.01 2 6 -0.01 0.00 0.00 -0.07 -0.04 -0.03 0.04 0.02 0.02 3 6 0.01 0.00 0.00 -0.07 0.04 -0.03 0.04 -0.02 0.02 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 0.00 0.05 0.00 -0.01 0.01 -0.01 7 1 -0.01 0.02 0.01 0.26 -0.10 -0.07 0.01 -0.04 -0.03 8 6 0.03 0.00 -0.01 0.00 -0.05 0.00 -0.01 -0.01 -0.01 9 1 0.01 0.02 -0.01 0.26 0.10 -0.07 0.01 0.04 -0.03 10 6 0.01 0.02 -0.05 0.03 -0.06 0.18 0.01 -0.02 0.04 11 1 0.00 0.02 0.06 -0.06 -0.04 -0.32 -0.06 -0.01 -0.09 12 6 -0.01 0.02 0.05 0.03 0.06 0.18 0.01 0.02 0.03 13 1 0.00 0.02 -0.06 -0.06 0.04 -0.32 -0.06 0.01 -0.09 14 6 0.06 -0.04 0.04 0.03 0.07 -0.01 -0.04 0.08 -0.03 15 1 -0.16 0.19 -0.43 -0.12 -0.01 -0.17 0.07 -0.30 0.37 16 1 -0.40 0.22 0.13 -0.40 -0.14 -0.05 0.32 -0.32 -0.17 17 6 -0.06 -0.04 -0.04 0.03 -0.07 -0.01 -0.04 -0.08 -0.03 18 1 0.16 0.19 0.43 -0.12 0.01 -0.17 0.07 0.30 0.37 19 1 0.40 0.22 -0.13 -0.40 0.14 -0.05 0.32 0.32 -0.17 20 6 0.00 -0.02 0.04 -0.01 -0.01 -0.09 0.00 0.00 -0.01 21 1 0.00 0.08 -0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 22 6 0.00 -0.02 -0.04 -0.01 0.01 -0.09 0.00 0.00 -0.01 23 1 0.00 0.08 0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 49 50 51 A A A Frequencies -- 1420.1562 1428.5159 1814.3193 Red. masses -- 5.1386 2.5544 8.3953 Frc consts -- 6.1061 3.0712 16.2823 IR Inten -- 126.1419 11.4641 0.0517 Atom AN X Y Z X Y Z X Y Z 1 8 -0.22 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.28 0.17 0.11 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.28 -0.17 0.11 -0.02 0.01 0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 0.05 -0.04 0.05 -0.02 0.01 -0.01 0.01 0.00 7 1 -0.01 -0.22 -0.12 -0.22 0.10 0.07 0.02 -0.01 -0.01 8 6 -0.12 -0.05 -0.04 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 9 1 -0.01 0.22 -0.12 0.22 0.10 -0.07 0.02 0.01 -0.01 10 6 -0.01 -0.05 0.06 -0.02 0.07 -0.15 0.00 -0.05 0.01 11 1 0.06 -0.03 -0.16 0.02 0.05 0.17 0.01 -0.01 0.22 12 6 -0.01 0.05 0.06 0.02 0.07 0.15 0.00 0.05 0.01 13 1 0.06 0.04 -0.16 -0.02 0.05 -0.16 0.01 0.01 0.22 14 6 0.05 0.00 0.01 -0.06 -0.03 -0.01 0.01 0.01 0.00 15 1 -0.07 0.15 -0.26 0.13 0.06 0.20 0.00 -0.01 -0.01 16 1 -0.34 0.10 0.06 0.39 0.14 0.02 -0.02 -0.01 0.00 17 6 0.05 0.00 0.01 0.06 -0.03 0.01 0.01 -0.01 0.00 18 1 -0.07 -0.15 -0.26 -0.13 0.06 -0.19 0.00 0.01 -0.01 19 1 -0.34 -0.10 0.06 -0.38 0.14 -0.02 -0.02 0.01 0.00 20 6 0.00 -0.01 -0.04 0.01 -0.08 0.16 0.00 0.57 -0.06 21 1 0.00 0.00 -0.04 -0.01 0.30 -0.13 0.02 0.13 0.31 22 6 0.00 0.01 -0.04 -0.01 -0.08 -0.16 0.00 -0.57 -0.06 23 1 0.00 0.01 -0.04 0.01 0.30 0.13 0.02 -0.13 0.31 52 53 54 A A A Frequencies -- 2096.4749 2173.5805 3027.4412 Red. masses -- 13.1937 13.0428 1.0902 Frc consts -- 34.1661 36.3054 5.8874 IR Inten -- 545.9193 105.1159 0.2573 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.31 0.48 -0.13 -0.27 0.53 -0.11 0.00 0.00 0.00 3 6 0.31 0.48 0.13 -0.27 -0.53 -0.11 0.00 0.00 0.00 4 8 -0.18 -0.34 -0.07 0.16 0.32 0.07 0.00 0.00 0.00 5 8 0.18 -0.34 0.07 0.16 -0.32 0.07 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.02 0.06 0.00 0.02 0.00 0.00 0.00 7 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 8 6 0.04 -0.04 0.02 0.06 0.00 0.02 0.00 0.00 0.00 9 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.40 0.17 0.23 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 0.47 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.40 0.18 -0.23 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 -0.47 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.0998 3053.8554 3061.7335 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0160 5.8920 5.9247 IR Inten -- 5.5948 8.8463 49.5621 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 7 1 0.00 0.01 -0.03 0.05 -0.25 0.66 0.05 -0.26 0.65 8 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 9 1 0.00 -0.01 -0.03 -0.05 -0.25 -0.65 0.05 0.26 0.66 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 14 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.39 0.18 0.23 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.05 -0.19 0.47 0.00 0.00 0.01 0.00 -0.01 0.02 17 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.18 0.23 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 0.05 0.19 0.47 0.00 0.00 -0.01 0.00 0.01 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3085.3513 3086.5506 3105.9825 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0222 6.0319 5.9528 IR Inten -- 35.3912 0.2231 5.2311 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 0.00 0.00 10 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 11 1 0.00 0.68 0.02 0.00 0.73 0.03 0.00 -0.06 0.00 12 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 13 1 0.00 0.73 -0.03 0.00 -0.67 0.02 0.00 0.06 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 15 1 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.26 16 1 0.00 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.16 0.45 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 18 1 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.40 0.17 -0.27 19 1 0.00 -0.01 -0.02 0.00 0.02 0.04 0.01 0.16 0.47 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3108.7505 3220.2727 3232.4826 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9843 6.5858 6.7183 IR Inten -- 2.1023 48.9710 40.2346 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 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 1 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 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.40 -0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 21 1 0.00 0.00 0.00 -0.03 -0.42 -0.57 0.03 0.41 0.56 22 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 23 1 0.00 0.00 0.00 0.03 -0.41 0.56 0.03 -0.42 0.57 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.264452048.635002738.85849 X 0.99996 0.00000 0.00867 Y 0.00000 1.00000 -0.00001 Z -0.00867 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04228 0.03162 Rotational constants (GHZ): 1.30753 0.88095 0.65894 Zero-point vibrational energy 503150.2 (Joules/Mol) 120.25579 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.71 212.87 240.44 282.13 363.59 (Kelvin) 490.20 550.64 581.71 649.43 727.56 850.11 889.27 940.03 957.09 996.28 1055.09 1166.85 1176.84 1240.61 1385.71 1394.11 1435.01 1463.09 1482.41 1491.67 1575.84 1585.27 1607.97 1613.49 1620.82 1657.77 1664.27 1671.81 1696.59 1743.67 1780.94 1804.46 1848.33 1866.76 1872.51 1891.96 1904.94 1953.52 1976.02 1985.66 2018.49 2022.83 2038.15 2043.29 2055.31 2610.40 3016.36 3127.29 4355.81 4388.41 4393.81 4405.15 4439.13 4440.85 4468.81 4472.79 4633.25 4650.82 Zero-point correction= 0.191640 (Hartree/Particle) Thermal correction to Energy= 0.200639 Thermal correction to Enthalpy= 0.201583 Thermal correction to Gibbs Free Energy= 0.157011 Sum of electronic and zero-point Energies= 0.031469 Sum of electronic and thermal Energies= 0.040468 Sum of electronic and thermal Enthalpies= 0.041412 Sum of electronic and thermal Free Energies= -0.003160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.903 36.460 93.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.125 30.498 21.944 Vibration 1 0.598 1.967 4.096 Vibration 2 0.617 1.905 2.698 Vibration 3 0.624 1.883 2.468 Vibration 4 0.636 1.845 2.170 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.028 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.602700D-72 -72.219899 -166.292462 Total V=0 0.847421D+16 15.928099 36.675803 Vib (Bot) 0.647800D-86 -86.188559 -198.456491 Vib (Bot) 1 0.286045D+01 0.456434 1.050978 Vib (Bot) 2 0.137128D+01 0.137128 0.315748 Vib (Bot) 3 0.120707D+01 0.081731 0.188193 Vib (Bot) 4 0.101838D+01 0.007908 0.018208 Vib (Bot) 5 0.771338D+00 -0.112755 -0.259629 Vib (Bot) 6 0.544759D+00 -0.263796 -0.607412 Vib (Bot) 7 0.471535D+00 -0.326486 -0.751763 Vib (Bot) 8 0.439450D+00 -0.357091 -0.822232 Vib (Bot) 9 0.379496D+00 -0.420793 -0.968912 Vib (Bot) 10 0.323375D+00 -0.490294 -1.128944 Vib (Bot) 11 0.255091D+00 -0.593306 -1.366137 Vib (Bot) 12 0.237088D+00 -0.625091 -1.439324 Vib (V=0) 0.910833D+02 1.959439 4.511774 Vib (V=0) 1 0.340382D+01 0.531966 1.224898 Vib (V=0) 2 0.195960D+01 0.292167 0.672738 Vib (V=0) 3 0.180653D+01 0.256844 0.591406 Vib (V=0) 4 0.163450D+01 0.213385 0.491336 Vib (V=0) 5 0.141922D+01 0.152049 0.350106 Vib (V=0) 6 0.123943D+01 0.093223 0.214655 Vib (V=0) 7 0.118727D+01 0.074551 0.171660 Vib (V=0) 8 0.116567D+01 0.066576 0.153296 Vib (V=0) 9 0.112771D+01 0.052197 0.120187 Vib (V=0) 10 0.109546D+01 0.039596 0.091173 Vib (V=0) 11 0.106131D+01 0.025843 0.059506 Vib (V=0) 12 0.105336D+01 0.022578 0.051988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996196D+06 5.998345 13.811699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000132175 -0.000145252 0.000089587 2 6 0.000165224 0.000003200 -0.000105715 3 6 -0.000129311 0.000058350 -0.000020093 4 8 -0.000085949 0.000047889 0.000033096 5 8 0.000079522 -0.000096867 0.000016761 6 6 0.000034794 0.000062083 0.000038359 7 1 -0.000003289 -0.000014772 0.000020665 8 6 0.000019087 -0.000004831 0.000090938 9 1 0.000018132 0.000013063 -0.000003332 10 6 0.000005140 0.000016089 -0.000028387 11 1 0.000001908 0.000012245 -0.000011160 12 6 0.000020612 0.000016997 -0.000054234 13 1 -0.000003863 0.000005412 -0.000011959 14 6 0.000023413 0.000017588 -0.000033848 15 1 0.000001076 0.000000188 -0.000000788 16 1 0.000005756 -0.000003233 -0.000009399 17 6 -0.000030710 0.000004986 -0.000036288 18 1 -0.000008215 0.000000419 0.000038134 19 1 0.000014243 0.000001273 0.000006591 20 6 -0.000007216 -0.000010814 -0.000043281 21 1 0.000006664 0.000003303 0.000003627 22 6 0.000006286 0.000004305 0.000029366 23 1 -0.000001128 0.000008380 -0.000008639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165224 RMS 0.000048650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243082 RMS 0.000034259 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02508 0.02955 Eigenvalues --- 0.03193 0.03655 0.03755 0.03902 0.04131 Eigenvalues --- 0.04173 0.04208 0.04527 0.04551 0.04678 Eigenvalues --- 0.04984 0.05326 0.06819 0.07188 0.07340 Eigenvalues --- 0.08082 0.08260 0.08354 0.09005 0.10304 Eigenvalues --- 0.10559 0.10992 0.11319 0.14137 0.17317 Eigenvalues --- 0.17359 0.19598 0.21754 0.27683 0.29978 Eigenvalues --- 0.30001 0.31610 0.32029 0.32115 0.32393 Eigenvalues --- 0.32470 0.33251 0.33620 0.34942 0.35692 Eigenvalues --- 0.36074 0.36486 0.37446 0.37826 0.39330 Eigenvalues --- 0.40685 0.42257 0.42271 0.52392 0.57514 Eigenvalues --- 0.70234 1.18778 1.19709 Angle between quadratic step and forces= 73.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028504 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00024 0.00000 0.00047 0.00047 2.64196 R2 2.64170 0.00019 0.00000 0.00026 0.00026 2.64196 R3 2.30501 0.00012 0.00000 0.00006 0.00006 2.30507 R4 2.85569 0.00007 0.00000 0.00001 0.00001 2.85570 R5 2.30503 0.00009 0.00000 0.00004 0.00004 2.30507 R6 2.85544 0.00012 0.00000 0.00026 0.00026 2.85570 R7 2.11896 0.00001 0.00000 0.00000 0.00000 2.11896 R8 2.92645 0.00008 0.00000 0.00006 0.00006 2.92651 R9 2.90206 0.00010 0.00000 0.00013 0.00013 2.90219 R10 2.11894 0.00001 0.00000 0.00003 0.00003 2.11896 R11 2.90198 0.00008 0.00000 0.00021 0.00021 2.90219 R12 2.11295 0.00000 0.00000 0.00001 0.00001 2.11296 R13 2.90427 0.00002 0.00000 0.00005 0.00005 2.90432 R14 2.83955 0.00002 0.00000 0.00005 0.00005 2.83960 R15 2.11297 0.00000 0.00000 -0.00002 -0.00002 2.11296 R16 2.90434 0.00000 0.00000 -0.00002 -0.00002 2.90432 R17 2.83966 -0.00001 0.00000 -0.00006 -0.00006 2.83960 R18 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 R19 2.11512 -0.00001 0.00000 -0.00003 -0.00003 2.11509 R20 2.88449 -0.00003 0.00000 -0.00008 -0.00008 2.88441 R21 2.11523 -0.00004 0.00000 -0.00011 -0.00011 2.11512 R22 2.11502 0.00001 0.00000 0.00007 0.00007 2.11509 R23 2.06675 -0.00001 0.00000 -0.00003 -0.00003 2.06671 R24 2.53966 0.00000 0.00000 -0.00001 -0.00001 2.53965 R25 2.06670 0.00000 0.00000 0.00001 0.00001 2.06671 A1 1.91332 -0.00001 0.00000 -0.00003 -0.00003 1.91329 A2 2.02114 0.00004 0.00000 0.00001 0.00001 2.02115 A3 1.93858 -0.00002 0.00000 -0.00007 -0.00007 1.93851 A4 2.32321 -0.00001 0.00000 0.00004 0.00004 2.32325 A5 2.02093 0.00006 0.00000 0.00022 0.00022 2.02115 A6 1.93859 -0.00004 0.00000 -0.00007 -0.00007 1.93851 A7 2.32341 -0.00003 0.00000 -0.00016 -0.00016 2.32325 A8 1.89860 -0.00002 0.00000 -0.00028 -0.00028 1.89831 A9 1.81693 0.00004 0.00000 0.00004 0.00004 1.81697 A10 1.97896 0.00000 0.00000 0.00012 0.00012 1.97907 A11 1.94289 -0.00001 0.00000 -0.00006 -0.00006 1.94283 A12 1.91229 0.00002 0.00000 0.00018 0.00018 1.91247 A13 1.91301 -0.00003 0.00000 0.00000 0.00000 1.91301 A14 1.81686 0.00004 0.00000 0.00011 0.00011 1.81697 A15 1.89821 -0.00001 0.00000 0.00010 0.00010 1.89831 A16 1.97905 -0.00001 0.00000 0.00003 0.00003 1.97907 A17 1.94278 0.00000 0.00000 0.00004 0.00004 1.94283 A18 1.91310 -0.00002 0.00000 -0.00009 -0.00009 1.91301 A19 1.91265 0.00000 0.00000 -0.00017 -0.00017 1.91247 A20 1.92623 -0.00001 0.00000 0.00007 0.00007 1.92631 A21 1.85982 0.00003 0.00000 0.00021 0.00021 1.86003 A22 1.89641 0.00001 0.00000 0.00004 0.00004 1.89646 A23 1.94370 -0.00001 0.00000 -0.00014 -0.00014 1.94356 A24 1.95943 0.00001 0.00000 -0.00001 -0.00001 1.95941 A25 1.87452 -0.00002 0.00000 -0.00016 -0.00016 1.87435 A26 1.92624 -0.00001 0.00000 0.00006 0.00006 1.92631 A27 1.86009 0.00002 0.00000 -0.00006 -0.00006 1.86003 A28 1.89642 0.00001 0.00000 0.00004 0.00004 1.89646 A29 1.94359 -0.00001 0.00000 -0.00003 -0.00003 1.94356 A30 1.95949 0.00000 0.00000 -0.00007 -0.00007 1.95941 A31 1.87429 -0.00002 0.00000 0.00006 0.00006 1.87435 A32 1.90115 0.00000 0.00000 -0.00004 -0.00004 1.90111 A33 1.91090 0.00000 0.00000 0.00006 0.00006 1.91096 A34 1.92049 0.00000 0.00000 -0.00003 -0.00003 1.92045 A35 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A36 1.92471 0.00000 0.00000 0.00003 0.00003 1.92474 A37 1.92721 0.00000 0.00000 -0.00002 -0.00002 1.92718 A38 1.92042 0.00002 0.00000 0.00003 0.00003 1.92045 A39 1.90101 0.00000 0.00000 0.00010 0.00010 1.90111 A40 1.91103 -0.00001 0.00000 -0.00007 -0.00007 1.91096 A41 1.92470 -0.00001 0.00000 0.00004 0.00004 1.92474 A42 1.92716 0.00000 0.00000 0.00003 0.00003 1.92718 A43 1.87886 0.00000 0.00000 -0.00013 -0.00013 1.87873 A44 2.08896 0.00000 0.00000 0.00002 0.00002 2.08897 A45 1.99453 -0.00001 0.00000 -0.00009 -0.00009 1.99444 A46 2.19968 0.00001 0.00000 0.00007 0.00007 2.19975 A47 1.99438 0.00001 0.00000 0.00007 0.00007 1.99444 A48 2.08895 0.00000 0.00000 0.00003 0.00003 2.08897 A49 2.19985 -0.00001 0.00000 -0.00009 -0.00009 2.19975 D1 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D2 0.03005 0.00002 0.00000 0.00053 0.00053 0.03058 D3 3.13258 0.00000 0.00000 0.00008 0.00008 3.13265 D4 -0.03013 -0.00001 0.00000 -0.00045 -0.00045 -0.03058 D5 -0.01777 -0.00002 0.00000 -0.00039 -0.00039 -0.01817 D6 2.05491 0.00000 0.00000 -0.00024 -0.00024 2.05468 D7 -2.09574 -0.00001 0.00000 -0.00037 -0.00037 -2.09611 D8 -3.13332 0.00001 0.00000 0.00025 0.00025 -3.13307 D9 -1.06064 0.00002 0.00000 0.00041 0.00041 -1.06023 D10 1.07189 0.00001 0.00000 0.00027 0.00027 1.07217 D11 -2.05505 0.00000 0.00000 0.00038 0.00038 -2.05468 D12 0.01798 0.00000 0.00000 0.00019 0.00019 0.01817 D13 2.09584 0.00000 0.00000 0.00027 0.00027 2.09611 D14 1.06049 -0.00001 0.00000 -0.00026 -0.00026 1.06023 D15 3.13352 -0.00001 0.00000 -0.00045 -0.00045 3.13307 D16 -1.07180 -0.00002 0.00000 -0.00037 -0.00037 -1.07217 D17 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 D18 -2.04207 0.00000 0.00000 -0.00008 -0.00008 -2.04215 D19 2.12226 0.00000 0.00000 0.00017 0.00017 2.12243 D20 2.04238 0.00000 0.00000 -0.00022 -0.00022 2.04215 D21 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D22 -2.11843 0.00000 0.00000 -0.00017 -0.00017 -2.11860 D23 -2.12239 0.00000 0.00000 -0.00004 -0.00004 -2.12243 D24 2.11884 -0.00001 0.00000 -0.00024 -0.00024 2.11860 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 1.08463 -0.00002 0.00000 -0.00003 -0.00003 1.08460 D27 -3.08582 -0.00002 0.00000 -0.00003 -0.00003 -3.08585 D28 -1.07085 -0.00002 0.00000 -0.00009 -0.00009 -1.07094 D29 -1.04003 0.00000 0.00000 0.00012 0.00012 -1.03990 D30 1.07271 0.00000 0.00000 0.00012 0.00012 1.07283 D31 3.08768 -0.00001 0.00000 0.00006 0.00006 3.08774 D32 3.10642 0.00001 0.00000 0.00009 0.00009 3.10650 D33 -1.06403 0.00001 0.00000 0.00009 0.00009 -1.06394 D34 0.95094 0.00001 0.00000 0.00003 0.00003 0.95097 D35 -1.08471 0.00002 0.00000 0.00011 0.00011 -1.08460 D36 3.08570 0.00002 0.00000 0.00015 0.00015 3.08585 D37 1.07084 0.00002 0.00000 0.00009 0.00009 1.07094 D38 -3.10652 -0.00001 0.00000 0.00002 0.00002 -3.10650 D39 1.06389 -0.00001 0.00000 0.00006 0.00006 1.06394 D40 -0.95096 0.00000 0.00000 -0.00001 -0.00001 -0.95097 D41 1.03977 0.00000 0.00000 0.00013 0.00013 1.03990 D42 -1.07300 0.00000 0.00000 0.00017 0.00017 -1.07283 D43 -3.08786 0.00001 0.00000 0.00011 0.00011 -3.08775 D44 -3.10211 0.00000 0.00000 -0.00043 -0.00043 -3.10254 D45 -1.05194 0.00000 0.00000 -0.00041 -0.00041 -1.05235 D46 1.06923 0.00000 0.00000 -0.00042 -0.00042 1.06880 D47 -1.00057 0.00000 0.00000 -0.00029 -0.00029 -1.00086 D48 1.04960 0.00001 0.00000 -0.00027 -0.00027 1.04933 D49 -3.11242 0.00000 0.00000 -0.00028 -0.00028 -3.11270 D50 1.15141 -0.00001 0.00000 -0.00051 -0.00051 1.15090 D51 -3.08161 -0.00001 0.00000 -0.00049 -0.00049 -3.08209 D52 -0.96044 -0.00001 0.00000 -0.00050 -0.00050 -0.96094 D53 2.14776 -0.00001 0.00000 0.00006 0.00006 2.14783 D54 -0.99934 -0.00002 0.00000 -0.00005 -0.00005 -0.99939 D55 0.01229 -0.00001 0.00000 -0.00005 -0.00005 0.01224 D56 -3.13481 -0.00002 0.00000 -0.00016 -0.00016 -3.13497 D57 -2.13000 0.00001 0.00000 0.00025 0.00025 -2.12975 D58 1.00609 0.00000 0.00000 0.00013 0.00013 1.00622 D59 -1.06836 -0.00001 0.00000 -0.00045 -0.00045 -1.06880 D60 3.10312 -0.00001 0.00000 -0.00058 -0.00058 3.10254 D61 1.05278 0.00000 0.00000 -0.00044 -0.00044 1.05235 D62 3.11317 -0.00001 0.00000 -0.00047 -0.00047 3.11270 D63 1.00146 -0.00001 0.00000 -0.00060 -0.00060 1.00086 D64 -1.04887 0.00000 0.00000 -0.00046 -0.00046 -1.04933 D65 0.96134 0.00000 0.00000 -0.00040 -0.00040 0.96094 D66 -1.15037 0.00000 0.00000 -0.00053 -0.00053 -1.15090 D67 3.08248 0.00001 0.00000 -0.00039 -0.00039 3.08209 D68 0.99936 0.00002 0.00000 0.00002 0.00002 0.99939 D69 -2.14758 0.00001 0.00000 -0.00024 -0.00024 -2.14783 D70 3.13489 0.00002 0.00000 0.00008 0.00008 3.13497 D71 -0.01205 0.00000 0.00000 -0.00018 -0.00018 -0.01224 D72 -1.00626 0.00000 0.00000 0.00004 0.00004 -1.00622 D73 2.12998 -0.00001 0.00000 -0.00022 -0.00022 2.12975 D74 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D75 2.09686 0.00001 0.00000 0.00075 0.00075 2.09761 D76 -2.11207 0.00000 0.00000 0.00063 0.00063 -2.11145 D77 -2.09824 0.00000 0.00000 0.00063 0.00063 -2.09761 D78 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D79 2.07345 0.00000 0.00000 0.00068 0.00068 2.07413 D80 2.11082 0.00001 0.00000 0.00062 0.00062 2.11145 D81 -2.07492 0.00001 0.00000 0.00079 0.00079 -2.07413 D82 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D83 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D84 -3.13587 0.00001 0.00000 0.00031 0.00031 -3.13556 D85 3.13565 -0.00001 0.00000 -0.00010 -0.00010 3.13556 D86 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-2.144847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3979 -DE/DX = 0.0002 ! ! R3 R(2,5) 1.2198 -DE/DX = 0.0001 ! ! R4 R(2,8) 1.5112 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.2198 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.511 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.1213 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5486 -DE/DX = 0.0001 ! ! R9 R(6,10) 1.5357 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1213 -DE/DX = 0.0 ! ! R11 R(8,12) 1.5357 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.1181 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5369 -DE/DX = 0.0 ! ! R14 R(10,20) 1.5026 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1181 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5369 -DE/DX = 0.0 ! ! R17 R(12,22) 1.5027 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1193 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5264 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1192 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3439 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.625 -DE/DX = 0.0 ! ! A2 A(1,2,5) 115.8026 -DE/DX = 0.0 ! ! A3 A(1,2,8) 111.0725 -DE/DX = 0.0 ! ! A4 A(5,2,8) 133.1102 -DE/DX = 0.0 ! ! A5 A(1,3,4) 115.7906 -DE/DX = 0.0001 ! ! A6 A(1,3,6) 111.0729 -DE/DX = 0.0 ! ! A7 A(4,3,6) 133.1217 -DE/DX = 0.0 ! ! A8 A(3,6,7) 108.7815 -DE/DX = 0.0 ! ! A9 A(3,6,8) 104.1025 -DE/DX = 0.0 ! ! A10 A(3,6,10) 113.3859 -DE/DX = 0.0 ! ! A11 A(7,6,8) 111.3195 -DE/DX = 0.0 ! ! A12 A(7,6,10) 109.5664 -DE/DX = 0.0 ! ! A13 A(8,6,10) 109.6075 -DE/DX = 0.0 ! ! A14 A(2,8,6) 104.0983 -DE/DX = 0.0 ! ! A15 A(2,8,9) 108.7597 -DE/DX = 0.0 ! ! A16 A(2,8,12) 113.3911 -DE/DX = 0.0 ! ! A17 A(6,8,9) 111.3134 -DE/DX = 0.0 ! ! A18 A(6,8,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,8,12) 109.5867 -DE/DX = 0.0 ! ! A20 A(6,10,11) 110.3651 -DE/DX = 0.0 ! ! A21 A(6,10,14) 106.5598 -DE/DX = 0.0 ! ! A22 A(6,10,20) 108.6565 -DE/DX = 0.0 ! ! A23 A(11,10,14) 111.3656 -DE/DX = 0.0 ! ! A24 A(11,10,20) 112.2668 -DE/DX = 0.0 ! ! A25 A(14,10,20) 107.4019 -DE/DX = 0.0 ! ! A26 A(8,12,13) 110.3655 -DE/DX = 0.0 ! ! A27 A(8,12,17) 106.5754 -DE/DX = 0.0 ! ! A28 A(8,12,22) 108.6567 -DE/DX = 0.0 ! ! A29 A(13,12,17) 111.3593 -DE/DX = 0.0 ! ! A30 A(13,12,22) 112.2703 -DE/DX = 0.0 ! ! A31 A(17,12,22) 107.3889 -DE/DX = 0.0 ! ! A32 A(10,14,15) 108.9278 -DE/DX = 0.0 ! ! A33 A(10,14,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(10,14,17) 110.0358 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6433 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.2778 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.4209 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0319 -DE/DX = 0.0 ! ! A39 A(12,17,18) 108.92 -DE/DX = 0.0 ! ! A40 A(12,17,19) 109.494 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.2773 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.418 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.651 -DE/DX = 0.0 ! ! A44 A(10,20,21) 119.6884 -DE/DX = 0.0 ! ! A45 A(10,20,22) 114.2784 -DE/DX = 0.0 ! ! A46 A(21,20,22) 126.0324 -DE/DX = 0.0 ! ! A47 A(12,22,20) 114.2693 -DE/DX = 0.0 ! ! A48 A(12,22,23) 119.688 -DE/DX = 0.0 ! ! A49 A(20,22,23) 126.0419 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.4884 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 1.7216 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.4835 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) -1.7263 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) -1.0184 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 117.7378 -DE/DX = 0.0 ! ! D7 D(1,2,8,12) -120.0771 -DE/DX = 0.0 ! ! D8 D(5,2,8,6) -179.5262 -DE/DX = 0.0 ! ! D9 D(5,2,8,9) -60.77 -DE/DX = 0.0 ! ! D10 D(5,2,8,12) 61.415 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -117.7458 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 1.03 -DE/DX = 0.0 ! ! D13 D(1,3,6,10) 120.0827 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 60.7618 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 179.5376 -DE/DX = 0.0 ! ! D16 D(4,3,6,10) -61.4097 -DE/DX = 0.0 ! ! D17 D(3,6,8,2) -0.0067 -DE/DX = 0.0 ! ! D18 D(3,6,8,9) -117.002 -DE/DX = 0.0 ! ! D19 D(3,6,8,12) 121.5967 -DE/DX = 0.0 ! ! D20 D(7,6,8,2) 117.0196 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0243 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -121.377 -DE/DX = 0.0 ! ! D23 D(10,6,8,2) -121.604 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) 121.4007 -DE/DX = 0.0 ! ! D25 D(10,6,8,12) -0.0005 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 62.1447 -DE/DX = 0.0 ! ! D27 D(3,6,10,14) -176.8044 -DE/DX = 0.0 ! ! D28 D(3,6,10,20) -61.355 -DE/DX = 0.0 ! ! D29 D(7,6,10,11) -59.5892 -DE/DX = 0.0 ! ! D30 D(7,6,10,14) 61.4617 -DE/DX = 0.0 ! ! D31 D(7,6,10,20) 176.9111 -DE/DX = 0.0 ! ! D32 D(8,6,10,11) 177.9845 -DE/DX = 0.0 ! ! D33 D(8,6,10,14) -60.9645 -DE/DX = 0.0 ! ! D34 D(8,6,10,20) 54.4849 -DE/DX = 0.0 ! ! D35 D(2,8,12,13) -62.1495 -DE/DX = 0.0 ! ! D36 D(2,8,12,17) 176.7973 -DE/DX = 0.0 ! ! D37 D(2,8,12,22) 61.3548 -DE/DX = 0.0 ! ! D38 D(6,8,12,13) -177.9905 -DE/DX = 0.0 ! ! D39 D(6,8,12,17) 60.9564 -DE/DX = 0.0 ! ! D40 D(6,8,12,22) -54.4861 -DE/DX = 0.0 ! ! D41 D(9,8,12,13) 59.5745 -DE/DX = 0.0 ! ! D42 D(9,8,12,17) -61.4786 -DE/DX = 0.0 ! ! D43 D(9,8,12,22) -176.9211 -DE/DX = 0.0 ! ! D44 D(6,10,14,15) -177.7377 -DE/DX = 0.0 ! ! D45 D(6,10,14,16) -60.2715 -DE/DX = 0.0 ! ! D46 D(6,10,14,17) 61.2621 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) -57.3283 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) 60.1379 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) -178.3285 -DE/DX = 0.0 ! ! D50 D(20,10,14,15) 65.9707 -DE/DX = 0.0 ! ! D51 D(20,10,14,16) -176.563 -DE/DX = 0.0 ! ! D52 D(20,10,14,17) -55.0294 -DE/DX = 0.0 ! ! D53 D(6,10,20,21) 123.0577 -DE/DX = 0.0 ! ! D54 D(6,10,20,22) -57.2578 -DE/DX = 0.0 ! ! D55 D(11,10,20,21) 0.704 -DE/DX = 0.0 ! ! D56 D(11,10,20,22) -179.6115 -DE/DX = 0.0 ! ! D57 D(14,10,20,21) -122.0399 -DE/DX = 0.0 ! ! D58 D(14,10,20,22) 57.6445 -DE/DX = 0.0 ! ! D59 D(8,12,17,14) -61.2123 -DE/DX = 0.0 ! ! D60 D(8,12,17,18) 177.7955 -DE/DX = 0.0 ! ! D61 D(8,12,17,19) 60.3201 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 178.3716 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) 57.3793 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) -60.0961 -DE/DX = 0.0 ! ! D65 D(22,12,17,14) 55.0809 -DE/DX = 0.0 ! ! D66 D(22,12,17,18) -65.9113 -DE/DX = 0.0 ! ! D67 D(22,12,17,19) 176.6133 -DE/DX = 0.0 ! ! D68 D(8,12,22,20) 57.2593 -DE/DX = 0.0 ! ! D69 D(8,12,22,23) -123.0473 -DE/DX = 0.0 ! ! D70 D(13,12,22,20) 179.616 -DE/DX = 0.0 ! ! D71 D(13,12,22,23) -0.6907 -DE/DX = 0.0 ! ! D72 D(17,12,22,20) -57.6547 -DE/DX = 0.0 ! ! D73 D(17,12,22,23) 122.0387 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) -0.0332 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) 120.1413 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) -121.0129 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -120.2202 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.0457 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 118.8002 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 120.9413 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -118.8842 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0383 -DE/DX = 0.0 ! ! D83 D(10,20,22,12) -0.0015 -DE/DX = 0.0 ! ! D84 D(10,20,22,23) -179.672 -DE/DX = 0.0 ! ! D85 D(21,20,22,12) 179.6595 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C10H10O3|AWP13|01-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||En do_Product_Opt||0,1|O,-1.7505042119,-2.3650146689,-0.1141609009|C,-0.3 853530122,-2.3416590377,-0.4136910516|C,-2.2656007538,-1.0666228647,-0 .1694682373|O,-3.457642695,-0.9581427668,0.065273051|O,0.1782677423,-3 .4233702494,-0.4069389253|C,-1.1807297244,-0.0649494658,-0.4902850098| H,-1.0812741822,0.6474342369,0.3699145174|C,0.0936670304,-0.9290471111 ,-0.6559440664|H,0.8638373,-0.6718344086,0.1173457965|C,-1.441025886,0 .7225282813,-1.7827647649|H,-2.3794066129,1.3233966003,-1.6900181353|C ,0.6816281671,-0.7167761317,-2.0586190031|H,1.5824203024,-1.3628638047 ,-2.2048195769|C,-0.2167613558,1.6259943423,-1.9993237634|H,-0.3836276 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:50:04 2015.