Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\e xo product 631G.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- exo product 631G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4093 0.67195 0.65609 C -2.40919 -0.67206 0.65651 C -1.18499 -1.28955 0.04014 C -1.18514 1.28923 0.03945 H -3.20368 1.31586 1.0426 H -3.20347 -1.31586 1.04342 H -1.21242 -2.40725 0.05515 H -1.21267 2.40693 0.05383 C 1.33482 -1.1424 0.17785 C 0.02474 -0.77435 0.83553 C 0.02453 0.77458 0.83531 C 1.33461 1.14284 0.17779 O 2.05449 0.00028 -0.18554 H 0.00305 -1.18496 1.87733 H 0.00246 1.18549 1.87698 O 1.86395 2.21016 -0.08425 O 1.86435 -2.20961 -0.08425 C -1.07447 0.76221 -1.39887 H -0.13382 1.15299 -1.86668 H -1.93594 1.15094 -1.99816 C -1.07454 -0.76333 -1.39848 H -0.13402 -1.15444 -1.86627 H -1.93617 -1.15228 -1.9974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,4) 1.5033 estimate D2E/DX2 ! ! R3 R(1,5) 1.0932 estimate D2E/DX2 ! ! R4 R(2,3) 1.5033 estimate D2E/DX2 ! ! R5 R(2,6) 1.0932 estimate D2E/DX2 ! ! R6 R(3,7) 1.1181 estimate D2E/DX2 ! ! R7 R(3,10) 1.5367 estimate D2E/DX2 ! ! R8 R(3,21) 1.5358 estimate D2E/DX2 ! ! R9 R(4,8) 1.1181 estimate D2E/DX2 ! ! R10 R(4,11) 1.5367 estimate D2E/DX2 ! ! R11 R(4,18) 1.5358 estimate D2E/DX2 ! ! R12 R(9,10) 1.5114 estimate D2E/DX2 ! ! R13 R(9,13) 1.3985 estimate D2E/DX2 ! ! R14 R(9,17) 1.2199 estimate D2E/DX2 ! ! R15 R(10,11) 1.5489 estimate D2E/DX2 ! ! R16 R(10,14) 1.12 estimate D2E/DX2 ! ! R17 R(11,12) 1.5114 estimate D2E/DX2 ! ! R18 R(11,15) 1.12 estimate D2E/DX2 ! ! R19 R(12,13) 1.3985 estimate D2E/DX2 ! ! R20 R(12,16) 1.2199 estimate D2E/DX2 ! ! R21 R(18,19) 1.1209 estimate D2E/DX2 ! ! R22 R(18,20) 1.1191 estimate D2E/DX2 ! ! R23 R(18,21) 1.5255 estimate D2E/DX2 ! ! R24 R(21,22) 1.1209 estimate D2E/DX2 ! ! R25 R(21,23) 1.1191 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2477 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.0845 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.6634 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.2489 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.0839 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.6628 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.6512 estimate D2E/DX2 ! ! A8 A(2,3,10) 106.9262 estimate D2E/DX2 ! ! A9 A(2,3,21) 107.5707 estimate D2E/DX2 ! ! A10 A(7,3,10) 110.3343 estimate D2E/DX2 ! ! A11 A(7,3,21) 110.9059 estimate D2E/DX2 ! ! A12 A(10,3,21) 108.2612 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.6522 estimate D2E/DX2 ! ! A14 A(1,4,11) 106.9216 estimate D2E/DX2 ! ! A15 A(1,4,18) 107.5734 estimate D2E/DX2 ! ! A16 A(8,4,11) 110.3341 estimate D2E/DX2 ! ! A17 A(8,4,18) 110.9054 estimate D2E/DX2 ! ! A18 A(11,4,18) 108.2627 estimate D2E/DX2 ! ! A19 A(10,9,13) 111.1104 estimate D2E/DX2 ! ! A20 A(10,9,17) 133.064 estimate D2E/DX2 ! ! A21 A(13,9,17) 115.8254 estimate D2E/DX2 ! ! A22 A(3,10,9) 112.0546 estimate D2E/DX2 ! ! A23 A(3,10,11) 109.5773 estimate D2E/DX2 ! ! A24 A(3,10,14) 110.0774 estimate D2E/DX2 ! ! A25 A(9,10,11) 104.0974 estimate D2E/DX2 ! ! A26 A(9,10,14) 109.4068 estimate D2E/DX2 ! ! A27 A(11,10,14) 111.5148 estimate D2E/DX2 ! ! A28 A(4,11,10) 109.5772 estimate D2E/DX2 ! ! A29 A(4,11,12) 112.0504 estimate D2E/DX2 ! ! A30 A(4,11,15) 110.0776 estimate D2E/DX2 ! ! A31 A(10,11,12) 104.0991 estimate D2E/DX2 ! ! A32 A(10,11,15) 111.5154 estimate D2E/DX2 ! ! A33 A(12,11,15) 109.4088 estimate D2E/DX2 ! ! A34 A(11,12,13) 111.1102 estimate D2E/DX2 ! ! A35 A(11,12,16) 133.0617 estimate D2E/DX2 ! ! A36 A(13,12,16) 115.828 estimate D2E/DX2 ! ! A37 A(9,13,12) 109.5826 estimate D2E/DX2 ! ! A38 A(4,18,19) 109.3719 estimate D2E/DX2 ! ! A39 A(4,18,20) 109.0779 estimate D2E/DX2 ! ! A40 A(4,18,21) 110.0539 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.5422 estimate D2E/DX2 ! ! A42 A(19,18,21) 110.4126 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.3318 estimate D2E/DX2 ! ! A44 A(3,21,18) 110.0522 estimate D2E/DX2 ! ! A45 A(3,21,22) 109.3728 estimate D2E/DX2 ! ! A46 A(3,21,23) 109.078 estimate D2E/DX2 ! ! A47 A(18,21,22) 110.4133 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.3321 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.5421 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0051 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.2315 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.2263 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9555 estimate D2E/DX2 ! ! D6 D(2,1,4,11) -58.5866 estimate D2E/DX2 ! ! D7 D(2,1,4,18) 57.5138 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.7594 estimate D2E/DX2 ! ! D9 D(5,1,4,11) 122.1283 estimate D2E/DX2 ! ! D10 D(5,1,4,18) -121.7713 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.9605 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.5889 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -57.5107 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.759 estimate D2E/DX2 ! ! D15 D(6,2,3,10) -122.1306 estimate D2E/DX2 ! ! D16 D(6,2,3,21) 121.7698 estimate D2E/DX2 ! ! D17 D(2,3,10,9) -170.6924 estimate D2E/DX2 ! ! D18 D(2,3,10,11) -55.6677 estimate D2E/DX2 ! ! D19 D(2,3,10,14) 67.317 estimate D2E/DX2 ! ! D20 D(7,3,10,9) 66.4815 estimate D2E/DX2 ! ! D21 D(7,3,10,11) -178.4939 estimate D2E/DX2 ! ! D22 D(7,3,10,14) -55.5092 estimate D2E/DX2 ! ! D23 D(21,3,10,9) -55.0532 estimate D2E/DX2 ! ! D24 D(21,3,10,11) 59.9715 estimate D2E/DX2 ! ! D25 D(21,3,10,14) -177.0438 estimate D2E/DX2 ! ! D26 D(2,3,21,18) 54.9642 estimate D2E/DX2 ! ! D27 D(2,3,21,22) 176.4256 estimate D2E/DX2 ! ! D28 D(2,3,21,23) -66.2083 estimate D2E/DX2 ! ! D29 D(7,3,21,18) 178.5642 estimate D2E/DX2 ! ! D30 D(7,3,21,22) -59.9744 estimate D2E/DX2 ! ! D31 D(7,3,21,23) 57.3917 estimate D2E/DX2 ! ! D32 D(10,3,21,18) -60.2541 estimate D2E/DX2 ! ! D33 D(10,3,21,22) 61.2073 estimate D2E/DX2 ! ! D34 D(10,3,21,23) 178.5734 estimate D2E/DX2 ! ! D35 D(1,4,11,10) 55.6895 estimate D2E/DX2 ! ! D36 D(1,4,11,12) 170.7138 estimate D2E/DX2 ! ! D37 D(1,4,11,15) -67.2959 estimate D2E/DX2 ! ! D38 D(8,4,11,10) 178.5139 estimate D2E/DX2 ! ! D39 D(8,4,11,12) -66.4619 estimate D2E/DX2 ! ! D40 D(8,4,11,15) 55.5285 estimate D2E/DX2 ! ! D41 D(18,4,11,10) -59.9512 estimate D2E/DX2 ! ! D42 D(18,4,11,12) 55.073 estimate D2E/DX2 ! ! D43 D(18,4,11,15) 177.0634 estimate D2E/DX2 ! ! D44 D(1,4,18,19) -176.4112 estimate D2E/DX2 ! ! D45 D(1,4,18,20) 66.2232 estimate D2E/DX2 ! ! D46 D(1,4,18,21) -54.95 estimate D2E/DX2 ! ! D47 D(8,4,18,19) 59.9861 estimate D2E/DX2 ! ! D48 D(8,4,18,20) -57.3795 estimate D2E/DX2 ! ! D49 D(8,4,18,21) -178.5527 estimate D2E/DX2 ! ! D50 D(11,4,18,19) -61.196 estimate D2E/DX2 ! ! D51 D(11,4,18,20) -178.5617 estimate D2E/DX2 ! ! D52 D(11,4,18,21) 60.2651 estimate D2E/DX2 ! ! D53 D(13,9,10,3) 118.2554 estimate D2E/DX2 ! ! D54 D(13,9,10,11) -0.0716 estimate D2E/DX2 ! ! D55 D(13,9,10,14) -119.3715 estimate D2E/DX2 ! ! D56 D(17,9,10,3) -61.8757 estimate D2E/DX2 ! ! D57 D(17,9,10,11) 179.7973 estimate D2E/DX2 ! ! D58 D(17,9,10,14) 60.4974 estimate D2E/DX2 ! ! D59 D(10,9,13,12) 0.1326 estimate D2E/DX2 ! ! D60 D(17,9,13,12) -179.7609 estimate D2E/DX2 ! ! D61 D(3,10,11,4) -0.015 estimate D2E/DX2 ! ! D62 D(3,10,11,12) -120.0254 estimate D2E/DX2 ! ! D63 D(3,10,11,15) 122.1152 estimate D2E/DX2 ! ! D64 D(9,10,11,4) 119.9994 estimate D2E/DX2 ! ! D65 D(9,10,11,12) -0.011 estimate D2E/DX2 ! ! D66 D(9,10,11,15) -117.8704 estimate D2E/DX2 ! ! D67 D(14,10,11,4) -122.1447 estimate D2E/DX2 ! ! D68 D(14,10,11,12) 117.8449 estimate D2E/DX2 ! ! D69 D(14,10,11,15) -0.0145 estimate D2E/DX2 ! ! D70 D(4,11,12,13) -118.2351 estimate D2E/DX2 ! ! D71 D(4,11,12,16) 61.894 estimate D2E/DX2 ! ! D72 D(10,11,12,13) 0.0907 estimate D2E/DX2 ! ! D73 D(10,11,12,16) -179.7802 estimate D2E/DX2 ! ! D74 D(15,11,12,13) 119.3931 estimate D2E/DX2 ! ! D75 D(15,11,12,16) -60.4778 estimate D2E/DX2 ! ! D76 D(11,12,13,9) -0.1404 estimate D2E/DX2 ! ! D77 D(16,12,13,9) 179.7548 estimate D2E/DX2 ! ! D78 D(4,18,21,3) -0.0108 estimate D2E/DX2 ! ! D79 D(4,18,21,22) -120.8492 estimate D2E/DX2 ! ! D80 D(4,18,21,23) 120.4081 estimate D2E/DX2 ! ! D81 D(19,18,21,3) 120.8274 estimate D2E/DX2 ! ! D82 D(19,18,21,22) -0.0111 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -118.7537 estimate D2E/DX2 ! ! D84 D(20,18,21,3) -120.4304 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.7311 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0116 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409302 0.671945 0.656092 2 6 0 -2.409193 -0.672060 0.656506 3 6 0 -1.184987 -1.289553 0.040143 4 6 0 -1.185136 1.289225 0.039454 5 1 0 -3.203677 1.315860 1.042601 6 1 0 -3.203469 -1.315856 1.043417 7 1 0 -1.212419 -2.407248 0.055146 8 1 0 -1.212672 2.406926 0.053827 9 6 0 1.334822 -1.142402 0.177854 10 6 0 0.024738 -0.774353 0.835532 11 6 0 0.024527 0.774583 0.835311 12 6 0 1.334614 1.142841 0.177790 13 8 0 2.054492 0.000280 -0.185537 14 1 0 0.003046 -1.184959 1.877327 15 1 0 0.002459 1.185489 1.876977 16 8 0 1.863953 2.210164 -0.084249 17 8 0 1.864350 -2.209614 -0.084253 18 6 0 -1.074471 0.762213 -1.398870 19 1 0 -0.133818 1.152991 -1.866680 20 1 0 -1.935941 1.150941 -1.998163 21 6 0 -1.074542 -0.763326 -1.398483 22 1 0 -0.134021 -1.154441 -1.866274 23 1 0 -1.936168 -1.152283 -1.997404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344005 0.000000 3 C 2.392867 1.503290 0.000000 4 C 1.503283 2.392845 2.578778 0.000000 5 H 1.093182 2.175339 3.445027 2.254223 0.000000 6 H 2.175333 1.093182 2.254223 3.445005 2.631716 7 H 3.357841 2.191981 1.118132 3.696607 4.336094 8 H 2.191987 3.357833 3.696608 1.118133 2.476328 9 C 4.187963 3.803679 2.527856 3.504590 5.233432 10 C 2.836993 2.442649 1.536720 2.521089 3.851562 11 C 2.442576 2.836854 2.521086 1.536727 3.279825 12 C 3.803607 4.187974 3.504836 2.527787 4.623194 13 O 4.591833 4.591902 3.494113 3.493879 5.557645 14 H 3.280081 2.751793 2.190344 3.303201 4.151378 15 H 2.751523 3.279650 3.303002 2.190350 3.315492 16 O 4.601623 5.207275 4.643224 3.187534 5.267869 17 O 5.207264 4.601735 3.187545 4.642902 6.275641 18 C 2.452099 2.839576 2.508529 1.535827 3.286461 19 H 3.431270 3.856762 3.272148 2.181095 4.232550 20 H 2.738353 3.254930 3.267206 2.175940 3.298575 21 C 2.839519 2.452061 1.535825 2.508557 3.849042 22 H 3.856802 3.431256 2.181103 3.272330 4.897625 23 H 3.254644 2.738175 2.175940 3.267078 4.115816 6 7 8 9 10 6 H 0.000000 7 H 2.476307 0.000000 8 H 4.336089 4.814174 0.000000 9 C 4.623351 2.846635 4.370679 0.000000 10 C 3.279903 2.192238 3.501826 1.511397 0.000000 11 C 3.851390 3.501820 2.192241 2.413287 1.548936 12 C 5.233421 4.370990 2.846391 2.285243 2.413303 13 O 5.557760 4.065320 4.064923 1.398463 2.400529 14 H 3.315762 2.508324 4.207703 2.159548 1.120002 15 H 4.150846 4.207464 2.508451 3.175104 2.219478 16 O 6.275605 5.550134 3.086001 3.404170 3.624369 17 O 5.268134 3.086260 5.549736 1.219853 2.508017 18 C 3.849126 3.489796 2.198752 3.452290 2.926064 19 H 4.897614 4.187135 2.534685 3.406736 3.322912 20 H 4.116178 4.171363 2.512226 4.548886 3.947258 21 C 3.286411 2.198756 3.489811 2.904061 2.489852 22 H 4.232478 2.534625 4.187315 2.517162 2.733025 23 H 3.298394 2.512312 4.171207 3.928259 3.466051 11 12 13 14 15 11 C 0.000000 12 C 1.511382 0.000000 13 O 2.400507 1.398455 0.000000 14 H 2.219474 3.174926 3.141438 0.000000 15 H 1.119999 2.159558 3.141580 2.370448 0.000000 16 O 2.507982 1.219854 2.220394 4.340232 2.891630 17 O 3.624359 3.404151 2.220370 2.891741 4.340482 18 C 2.489882 2.904208 3.441385 3.960554 3.474207 19 H 2.732951 2.517192 2.990599 4.416144 3.746278 20 H 3.466072 3.928278 4.531356 4.922959 4.333047 21 C 2.926252 3.452845 3.441684 3.474176 3.960612 22 H 3.323377 3.407725 2.991295 3.746234 4.416540 23 H 3.947330 4.549404 4.531736 4.333031 4.922833 16 17 18 19 20 16 O 0.000000 17 O 4.419778 0.000000 18 C 3.529749 4.381397 0.000000 19 H 2.878500 4.298469 1.120884 0.000000 20 H 4.384543 5.422047 1.119103 1.806914 0.000000 21 C 4.382192 3.529311 1.525539 2.185507 2.183127 22 H 4.299777 2.877929 2.185515 2.307432 2.929009 23 H 5.422834 4.384294 2.183131 2.929137 2.303224 21 22 23 21 C 0.000000 22 H 1.120883 0.000000 23 H 1.119104 1.806913 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350266 -0.672479 -0.631532 2 6 0 -2.350461 0.671526 -0.631949 3 6 0 -1.117597 1.289292 -0.033373 4 6 0 -1.117166 -1.289486 -0.032679 5 1 0 -3.150011 -1.316571 -1.006500 6 1 0 -3.150397 1.315145 -1.007322 7 1 0 -1.145490 2.406981 -0.047978 8 1 0 -1.144660 -2.407193 -0.046651 9 6 0 1.399987 1.142698 -0.207547 10 6 0 0.080601 0.774357 -0.846190 11 6 0 0.080736 -0.774580 -0.845965 12 6 0 1.400285 -1.142545 -0.207477 13 8 0 2.125095 0.000177 0.145389 14 1 0 0.043739 1.184953 -1.887563 15 1 0 0.043681 -1.185495 -1.887202 16 8 0 1.933598 -2.209750 0.046872 17 8 0 1.933018 2.210028 0.046866 18 6 0 -0.985807 -0.762443 1.403892 19 1 0 -0.038394 -1.153011 1.858036 20 1 0 -1.838425 -1.151359 2.015593 21 6 0 -0.986221 0.763096 1.403504 22 1 0 -0.039113 1.154421 1.857630 23 1 0 -1.839172 1.151865 2.014835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962562 0.9132343 0.6796871 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.7404423487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744517736 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21726 -19.15702 -19.15702 -10.33621 -10.33619 Alpha occ. eigenvalues -- -10.23764 -10.23745 -10.22230 -10.22227 -10.20570 Alpha occ. eigenvalues -- -10.20498 -10.20488 -10.20476 -1.13410 -1.05884 Alpha occ. eigenvalues -- -1.01671 -0.90681 -0.80235 -0.79117 -0.76386 Alpha occ. eigenvalues -- -0.68768 -0.63741 -0.63206 -0.60996 -0.57314 Alpha occ. eigenvalues -- -0.54536 -0.51564 -0.51178 -0.47982 -0.46487 Alpha occ. eigenvalues -- -0.45725 -0.43907 -0.43737 -0.42848 -0.42114 Alpha occ. eigenvalues -- -0.41135 -0.40880 -0.40677 -0.38086 -0.37172 Alpha occ. eigenvalues -- -0.33494 -0.33085 -0.32345 -0.32038 -0.30448 Alpha occ. eigenvalues -- -0.27187 -0.26728 Alpha virt. eigenvalues -- -0.03545 -0.01635 -0.00317 0.05912 0.08600 Alpha virt. eigenvalues -- 0.10203 0.11296 0.11484 0.13545 0.14244 Alpha virt. eigenvalues -- 0.15479 0.16254 0.16771 0.17920 0.17964 Alpha virt. eigenvalues -- 0.18934 0.20361 0.21229 0.22819 0.25000 Alpha virt. eigenvalues -- 0.25530 0.27245 0.32986 0.33674 0.33896 Alpha virt. eigenvalues -- 0.36458 0.39615 0.42281 0.45634 0.47689 Alpha virt. eigenvalues -- 0.49055 0.51888 0.54059 0.55755 0.57518 Alpha virt. eigenvalues -- 0.58425 0.58641 0.60719 0.61509 0.61661 Alpha virt. eigenvalues -- 0.62583 0.62744 0.62975 0.65960 0.67458 Alpha virt. eigenvalues -- 0.69916 0.70083 0.70330 0.74551 0.75942 Alpha virt. eigenvalues -- 0.77253 0.78871 0.80859 0.81005 0.81766 Alpha virt. eigenvalues -- 0.81816 0.83112 0.83776 0.84294 0.84362 Alpha virt. eigenvalues -- 0.85487 0.86313 0.88203 0.88856 0.92927 Alpha virt. eigenvalues -- 0.93956 0.97539 0.98114 1.00659 1.01438 Alpha virt. eigenvalues -- 1.03418 1.06161 1.06547 1.07612 1.11649 Alpha virt. eigenvalues -- 1.12724 1.17963 1.20532 1.21412 1.25594 Alpha virt. eigenvalues -- 1.27744 1.34564 1.34602 1.38457 1.39944 Alpha virt. eigenvalues -- 1.44962 1.48087 1.52312 1.57087 1.60556 Alpha virt. eigenvalues -- 1.62444 1.62656 1.66307 1.68244 1.68525 Alpha virt. eigenvalues -- 1.70068 1.72391 1.73637 1.74021 1.76475 Alpha virt. eigenvalues -- 1.77196 1.79058 1.79822 1.83867 1.84186 Alpha virt. eigenvalues -- 1.85724 1.87279 1.89601 1.90352 1.91081 Alpha virt. eigenvalues -- 1.94150 1.97098 1.98552 1.98624 2.00236 Alpha virt. eigenvalues -- 2.02594 2.03455 2.04284 2.08677 2.09310 Alpha virt. eigenvalues -- 2.14720 2.19079 2.22470 2.22859 2.26013 Alpha virt. eigenvalues -- 2.28058 2.31393 2.33507 2.34685 2.37644 Alpha virt. eigenvalues -- 2.39321 2.42076 2.43174 2.43369 2.47493 Alpha virt. eigenvalues -- 2.53580 2.59274 2.59383 2.61240 2.64652 Alpha virt. eigenvalues -- 2.65289 2.70719 2.71179 2.72861 2.75572 Alpha virt. eigenvalues -- 2.75665 2.75726 2.81729 2.83936 2.88281 Alpha virt. eigenvalues -- 2.95969 2.98811 3.02110 3.12375 3.20193 Alpha virt. eigenvalues -- 4.04592 4.12006 4.13363 4.19831 4.23577 Alpha virt. eigenvalues -- 4.33458 4.41098 4.42999 4.52895 4.60598 Alpha virt. eigenvalues -- 4.66253 4.89012 5.00817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947188 0.662440 -0.045759 0.383453 0.368923 -0.043254 2 C 0.662440 4.947188 0.383460 -0.045761 -0.043253 0.368924 3 C -0.045759 0.383460 4.938045 0.000916 0.005178 -0.046248 4 C 0.383453 -0.045761 0.000916 4.938067 -0.046249 0.005178 5 H 0.368923 -0.043253 0.005178 -0.046249 0.576562 -0.005631 6 H -0.043254 0.368924 -0.046248 0.005178 -0.005631 0.576563 7 H 0.006062 -0.032469 0.371742 -0.000179 -0.000111 -0.005870 8 H -0.032468 0.006062 -0.000179 0.371745 -0.005870 -0.000111 9 C 0.001032 0.004473 -0.026462 -0.000094 0.000012 -0.000136 10 C -0.028606 -0.040859 0.340258 -0.038590 0.000032 0.003390 11 C -0.040865 -0.028601 -0.038594 0.340274 0.003390 0.000032 12 C 0.004475 0.001032 -0.000090 -0.026455 -0.000136 0.000012 13 O -0.000127 -0.000127 -0.000102 -0.000107 0.000000 0.000000 14 H 0.000390 -0.003623 -0.024762 0.002361 -0.000014 0.000744 15 H -0.003624 0.000389 0.002360 -0.024771 0.000745 -0.000014 16 O 0.000059 -0.000006 -0.000003 0.002289 0.000001 0.000000 17 O -0.000006 0.000059 0.002293 -0.000003 0.000000 0.000001 18 C -0.038387 -0.033221 -0.043581 0.372076 0.003767 -0.000169 19 H 0.004846 0.001001 0.001459 -0.033315 -0.000182 0.000018 20 H -0.003950 0.001966 0.001749 -0.030976 0.000576 -0.000013 21 C -0.033215 -0.038394 0.372100 -0.043575 -0.000169 0.003767 22 H 0.001001 0.004846 -0.033307 0.001462 0.000018 -0.000182 23 H 0.001967 -0.003948 -0.030981 0.001747 -0.000013 0.000577 7 8 9 10 11 12 1 C 0.006062 -0.032468 0.001032 -0.028606 -0.040865 0.004475 2 C -0.032469 0.006062 0.004473 -0.040859 -0.028601 0.001032 3 C 0.371742 -0.000179 -0.026462 0.340258 -0.038594 -0.000090 4 C -0.000179 0.371745 -0.000094 -0.038590 0.340274 -0.026455 5 H -0.000111 -0.005870 0.000012 0.000032 0.003390 -0.000136 6 H -0.005870 -0.000111 -0.000136 0.003390 0.000032 0.000012 7 H 0.582100 0.000004 -0.002067 -0.040772 0.005585 -0.000076 8 H 0.000004 0.582089 -0.000076 0.005585 -0.040780 -0.002068 9 C -0.002067 -0.000076 4.430581 0.256711 -0.037542 -0.014974 10 C -0.040772 0.005585 0.256711 5.436220 0.248383 -0.037542 11 C 0.005585 -0.040780 -0.037542 0.248383 5.436215 0.256705 12 C -0.000076 -0.002068 -0.014974 -0.037542 0.256705 4.430578 13 O 0.000087 0.000087 0.208184 -0.085020 -0.085016 0.208157 14 H -0.003517 -0.000123 -0.027934 0.357203 -0.029504 0.003547 15 H -0.000123 -0.003514 0.003548 -0.029504 0.357206 -0.027933 16 O 0.000001 0.003101 0.000520 0.002655 -0.066637 0.587917 17 O 0.003098 0.000001 0.587894 -0.066636 0.002654 0.000521 18 C 0.005328 -0.036840 0.001832 -0.024875 -0.040533 -0.009268 19 H -0.000140 -0.001552 -0.000756 0.002109 -0.012526 0.012920 20 H -0.000145 -0.003104 -0.000045 0.000094 0.005791 0.000163 21 C -0.036840 0.005328 -0.009270 -0.040534 -0.024875 0.001831 22 H -0.001554 -0.000140 0.012922 -0.012527 0.002107 -0.000755 23 H -0.003102 -0.000145 0.000163 0.005791 0.000094 -0.000045 13 14 15 16 17 18 1 C -0.000127 0.000390 -0.003624 0.000059 -0.000006 -0.038387 2 C -0.000127 -0.003623 0.000389 -0.000006 0.000059 -0.033221 3 C -0.000102 -0.024762 0.002360 -0.000003 0.002293 -0.043581 4 C -0.000107 0.002361 -0.024771 0.002289 -0.000003 0.372076 5 H 0.000000 -0.000014 0.000745 0.000001 0.000000 0.003767 6 H 0.000000 0.000744 -0.000014 0.000000 0.000001 -0.000169 7 H 0.000087 -0.003517 -0.000123 0.000001 0.003098 0.005328 8 H 0.000087 -0.000123 -0.003514 0.003101 0.000001 -0.036840 9 C 0.208184 -0.027934 0.003548 0.000520 0.587894 0.001832 10 C -0.085020 0.357203 -0.029504 0.002655 -0.066636 -0.024875 11 C -0.085016 -0.029504 0.357206 -0.066637 0.002654 -0.040533 12 C 0.208157 0.003547 -0.027933 0.587917 0.000521 -0.009268 13 O 8.335468 0.001672 0.001673 -0.079063 -0.079071 0.001130 14 H 0.001672 0.536882 -0.006740 -0.000027 -0.000871 0.000052 15 H 0.001673 -0.006740 0.536892 -0.000871 -0.000027 0.005140 16 O -0.079063 -0.000027 -0.000871 8.001869 -0.000046 -0.003340 17 O -0.079071 -0.000871 -0.000027 -0.000046 8.001892 0.000054 18 C 0.001130 0.000052 0.005140 -0.003340 0.000054 5.130868 19 H -0.000838 -0.000016 0.000093 0.001911 -0.000003 0.363587 20 H 0.000023 0.000012 -0.000149 -0.000003 -0.000001 0.370067 21 C 0.001126 0.005139 0.000052 0.000055 -0.003345 0.339553 22 H -0.000840 0.000093 -0.000016 -0.000003 0.001917 -0.035316 23 H 0.000023 -0.000149 0.000012 -0.000001 -0.000003 -0.031291 19 20 21 22 23 1 C 0.004846 -0.003950 -0.033215 0.001001 0.001967 2 C 0.001001 0.001966 -0.038394 0.004846 -0.003948 3 C 0.001459 0.001749 0.372100 -0.033307 -0.030981 4 C -0.033315 -0.030976 -0.043575 0.001462 0.001747 5 H -0.000182 0.000576 -0.000169 0.000018 -0.000013 6 H 0.000018 -0.000013 0.003767 -0.000182 0.000577 7 H -0.000140 -0.000145 -0.036840 -0.001554 -0.003102 8 H -0.001552 -0.003104 0.005328 -0.000140 -0.000145 9 C -0.000756 -0.000045 -0.009270 0.012922 0.000163 10 C 0.002109 0.000094 -0.040534 -0.012527 0.005791 11 C -0.012526 0.005791 -0.024875 0.002107 0.000094 12 C 0.012920 0.000163 0.001831 -0.000755 -0.000045 13 O -0.000838 0.000023 0.001126 -0.000840 0.000023 14 H -0.000016 0.000012 0.005139 0.000093 -0.000149 15 H 0.000093 -0.000149 0.000052 -0.000016 0.000012 16 O 0.001911 -0.000003 0.000055 -0.000003 -0.000001 17 O -0.000003 -0.000001 -0.003345 0.001917 -0.000003 18 C 0.363587 0.370067 0.339553 -0.035316 -0.031291 19 H 0.563266 -0.028286 -0.035316 -0.008248 0.003868 20 H -0.028286 0.572494 -0.031291 0.003867 -0.011381 21 C -0.035316 -0.031291 5.130852 0.363582 0.370066 22 H -0.008248 0.003867 0.363582 0.563249 -0.028286 23 H 0.003868 -0.011381 0.370066 -0.028286 0.572505 Mulliken charges: 1 1 C -0.111575 2 C -0.111578 3 C -0.129491 4 C -0.129496 5 H 0.142423 6 H 0.142422 7 H 0.152960 8 H 0.152969 9 C 0.611485 10 C -0.212967 11 C -0.212963 12 C 0.611486 13 O -0.427316 14 H 0.189187 15 H 0.189178 16 O -0.450376 17 O -0.450373 18 C -0.296636 19 H 0.166101 20 H 0.152542 21 C -0.296625 22 H 0.166110 23 H 0.152534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030848 2 C 0.030844 3 C 0.023469 4 C 0.023474 9 C 0.611485 10 C -0.023780 11 C -0.023785 12 C 0.611486 13 O -0.427316 16 O -0.450376 17 O -0.450373 18 C 0.022006 21 C 0.022020 Electronic spatial extent (au): = 1818.2931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1078 Y= -0.0005 Z= -1.5587 Tot= 5.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4696 YY= -82.7375 ZZ= -70.1160 XY= 0.0010 XZ= -2.0499 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0285 YY= -4.2965 ZZ= 8.3250 XY= 0.0010 XZ= -2.0499 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7371 YYY= -0.0084 ZZZ= -1.3094 XYY= -27.0901 XXY= 0.0059 XXZ= -6.7765 XZZ= 8.9214 YZZ= 0.0022 YYZ= -3.8065 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1204.4910 YYYY= -831.2203 ZZZZ= -359.1073 XXXY= 0.0164 XXXZ= 4.4935 YYYX= 0.0066 YYYZ= -0.0023 ZZZX= -6.0011 ZZZY= -0.0036 XXYY= -359.9106 XXZZ= -248.1810 YYZZ= -181.2156 XXYZ= -0.0037 YYXZ= 1.3542 ZZXY= -0.0029 N-N= 8.357404423487D+02 E-N=-3.098552652783D+03 KE= 6.070440472506D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008904377 -0.002999547 0.004991571 2 6 -0.008904426 0.002999154 0.004990255 3 6 -0.005801992 -0.021846823 0.000516949 4 6 -0.005805567 0.021840146 0.000509514 5 1 0.001184184 -0.005886182 -0.000741630 6 1 0.001183057 0.005885425 -0.000746447 7 1 0.001284454 0.015031207 0.000094776 8 1 0.001286270 -0.015031363 0.000105152 9 6 0.045641036 -0.027422891 -0.015283486 10 6 0.006410579 -0.002660946 0.017637118 11 6 0.006409294 0.002672830 0.017635029 12 6 0.045632801 0.027433505 -0.015275286 13 8 -0.026104935 -0.000000084 0.011584649 14 1 0.001865064 0.003807597 -0.015150831 15 1 0.001869059 -0.003808696 -0.015151208 16 8 -0.028843996 -0.018830434 0.013330656 17 8 -0.028851743 0.018819518 0.013338203 18 6 0.001541815 0.020199582 -0.022460197 19 1 -0.014540228 -0.002795615 0.003834198 20 1 0.013226034 -0.002963474 0.007429165 21 6 0.001536057 -0.020210306 -0.022451408 22 1 -0.014539060 0.002800560 0.003836979 23 1 0.013226619 0.002966837 0.007426280 ------------------------------------------------------------------- Cartesian Forces: Max 0.045641036 RMS 0.014962444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031855845 RMS 0.006808932 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 0.00617 0.00771 0.00817 0.01214 Eigenvalues --- 0.01298 0.01728 0.01973 0.01995 0.02844 Eigenvalues --- 0.03145 0.03587 0.04185 0.04474 0.04500 Eigenvalues --- 0.05014 0.05055 0.05192 0.05195 0.05526 Eigenvalues --- 0.05641 0.06434 0.07644 0.07883 0.07884 Eigenvalues --- 0.07933 0.08338 0.08730 0.09369 0.10643 Eigenvalues --- 0.12131 0.15658 0.15999 0.16002 0.19120 Eigenvalues --- 0.21591 0.24503 0.24637 0.25000 0.25000 Eigenvalues --- 0.26691 0.26725 0.28582 0.28881 0.29109 Eigenvalues --- 0.29828 0.31057 0.31355 0.31474 0.31474 Eigenvalues --- 0.31564 0.31564 0.31655 0.31655 0.31754 Eigenvalues --- 0.31754 0.34447 0.34447 0.42282 0.44566 Eigenvalues --- 0.50603 0.95448 0.95448 RFO step: Lambda=-2.12281252D-02 EMin= 4.18899510D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03482473 RMS(Int)= 0.00102510 Iteration 2 RMS(Cart)= 0.00103912 RMS(Int)= 0.00018543 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00018542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53980 -0.00677 0.00000 -0.01178 -0.01188 2.52792 R2 2.84079 0.00890 0.00000 0.02592 0.02588 2.86667 R3 2.06582 -0.00459 0.00000 -0.01255 -0.01255 2.05326 R4 2.84081 0.00890 0.00000 0.02591 0.02586 2.86667 R5 2.06582 -0.00459 0.00000 -0.01255 -0.01255 2.05326 R6 2.11296 -0.01506 0.00000 -0.04444 -0.04444 2.06852 R7 2.90398 0.01413 0.00000 0.04452 0.04452 2.94850 R8 2.90229 0.01069 0.00000 0.03576 0.03580 2.93808 R9 2.11296 -0.01506 0.00000 -0.04444 -0.04444 2.06852 R10 2.90399 0.01413 0.00000 0.04451 0.04451 2.94850 R11 2.90229 0.01069 0.00000 0.03575 0.03579 2.93808 R12 2.85613 0.00156 0.00000 0.00377 0.00379 2.85991 R13 2.64271 -0.00118 0.00000 -0.00035 -0.00040 2.64232 R14 2.30519 -0.03185 0.00000 -0.03265 -0.03265 2.27254 R15 2.92706 0.00300 0.00000 0.00232 0.00237 2.92943 R16 2.11650 -0.01552 0.00000 -0.04609 -0.04609 2.07041 R17 2.85610 0.00156 0.00000 0.00379 0.00380 2.85990 R18 2.11649 -0.01553 0.00000 -0.04609 -0.04609 2.07040 R19 2.64270 -0.00118 0.00000 -0.00035 -0.00039 2.64230 R20 2.30519 -0.03186 0.00000 -0.03265 -0.03265 2.27254 R21 2.11816 -0.01478 0.00000 -0.04398 -0.04398 2.07418 R22 2.11480 -0.01519 0.00000 -0.04497 -0.04497 2.06983 R23 2.88285 0.01498 0.00000 0.05057 0.05068 2.93353 R24 2.11816 -0.01478 0.00000 -0.04399 -0.04399 2.07418 R25 2.11480 -0.01519 0.00000 -0.04497 -0.04497 2.06983 A1 1.99400 0.00145 0.00000 0.00105 0.00100 1.99500 A2 2.20059 -0.00478 0.00000 -0.02295 -0.02293 2.17766 A3 2.08852 0.00334 0.00000 0.02191 0.02194 2.11046 A4 1.99402 0.00145 0.00000 0.00104 0.00099 1.99501 A5 2.20058 -0.00478 0.00000 -0.02294 -0.02292 2.17766 A6 2.08851 0.00334 0.00000 0.02191 0.02194 2.11045 A7 1.96613 0.00056 0.00000 -0.00119 -0.00125 1.96488 A8 1.86621 -0.00124 0.00000 -0.00331 -0.00327 1.86294 A9 1.87746 -0.00002 0.00000 0.00031 0.00024 1.87771 A10 1.92570 -0.00117 0.00000 -0.00872 -0.00879 1.91691 A11 1.93567 -0.00143 0.00000 -0.00361 -0.00351 1.93216 A12 1.88951 0.00348 0.00000 0.01759 0.01759 1.90710 A13 1.96615 0.00057 0.00000 -0.00118 -0.00125 1.96491 A14 1.86613 -0.00124 0.00000 -0.00329 -0.00325 1.86288 A15 1.87751 -0.00002 0.00000 0.00032 0.00025 1.87776 A16 1.92569 -0.00117 0.00000 -0.00874 -0.00880 1.91689 A17 1.93566 -0.00143 0.00000 -0.00361 -0.00352 1.93215 A18 1.88954 0.00348 0.00000 0.01758 0.01758 1.90712 A19 1.93924 -0.00756 0.00000 -0.03171 -0.03169 1.90755 A20 2.32241 -0.01775 0.00000 -0.06349 -0.06361 2.25880 A21 2.02154 0.02530 0.00000 0.09524 0.09509 2.11662 A22 1.95572 0.00187 0.00000 0.02393 0.02381 1.97953 A23 1.91248 -0.00081 0.00000 -0.00314 -0.00316 1.90933 A24 1.92121 -0.00068 0.00000 -0.00999 -0.00988 1.91134 A25 1.81684 0.00202 0.00000 0.01070 0.01053 1.82737 A26 1.90951 -0.00266 0.00000 -0.02672 -0.02662 1.88289 A27 1.94630 0.00041 0.00000 0.00671 0.00664 1.95294 A28 1.91248 -0.00081 0.00000 -0.00316 -0.00318 1.90930 A29 1.95565 0.00188 0.00000 0.02398 0.02386 1.97950 A30 1.92122 -0.00069 0.00000 -0.01003 -0.00991 1.91130 A31 1.81687 0.00202 0.00000 0.01068 0.01051 1.82739 A32 1.94631 0.00042 0.00000 0.00672 0.00665 1.95296 A33 1.90954 -0.00266 0.00000 -0.02671 -0.02660 1.88294 A34 1.93924 -0.00756 0.00000 -0.03171 -0.03169 1.90755 A35 2.32236 -0.01774 0.00000 -0.06346 -0.06358 2.25879 A36 2.02158 0.02530 0.00000 0.09521 0.09505 2.11663 A37 1.91258 0.01107 0.00000 0.04199 0.04209 1.95466 A38 1.90890 0.00127 0.00000 0.00929 0.00930 1.91820 A39 1.90377 -0.00005 0.00000 -0.00481 -0.00477 1.89900 A40 1.92080 -0.00262 0.00000 -0.01104 -0.01097 1.90983 A41 1.87697 -0.00220 0.00000 -0.02253 -0.02256 1.85440 A42 1.92706 0.00182 0.00000 0.01532 0.01534 1.94241 A43 1.92565 0.00180 0.00000 0.01344 0.01335 1.93900 A44 1.92077 -0.00262 0.00000 -0.01103 -0.01096 1.90981 A45 1.90891 0.00127 0.00000 0.00930 0.00930 1.91822 A46 1.90377 -0.00005 0.00000 -0.00482 -0.00479 1.89898 A47 1.92708 0.00181 0.00000 0.01532 0.01534 1.94242 A48 1.92566 0.00180 0.00000 0.01343 0.01334 1.93900 A49 1.87696 -0.00220 0.00000 -0.02252 -0.02255 1.85441 D1 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D2 -3.12818 -0.00058 0.00000 -0.00118 -0.00114 -3.12932 D3 3.12809 0.00058 0.00000 0.00120 0.00117 3.12926 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14082 0.00095 0.00000 0.00812 0.00812 -3.13269 D6 -1.02253 -0.00099 0.00000 -0.00569 -0.00571 -1.02824 D7 1.00381 0.00241 0.00000 0.01320 0.01318 1.01698 D8 0.01325 0.00048 0.00000 0.00739 0.00739 0.02065 D9 2.13154 -0.00147 0.00000 -0.00642 -0.00644 2.12510 D10 -2.12531 0.00193 0.00000 0.01247 0.01245 -2.11286 D11 3.14090 -0.00095 0.00000 -0.00814 -0.00815 3.13276 D12 1.02257 0.00099 0.00000 0.00566 0.00568 1.02825 D13 -1.00375 -0.00241 0.00000 -0.01323 -0.01320 -1.01695 D14 -0.01325 -0.00048 0.00000 -0.00739 -0.00740 -0.02065 D15 -2.13158 0.00147 0.00000 0.00641 0.00643 -2.12515 D16 2.12528 -0.00193 0.00000 -0.01248 -0.01245 2.11283 D17 -2.97914 -0.00258 0.00000 -0.02789 -0.02799 -3.00714 D18 -0.97158 0.00049 0.00000 -0.00279 -0.00281 -0.97439 D19 1.17490 0.00002 0.00000 -0.00308 -0.00307 1.17183 D20 1.16032 -0.00178 0.00000 -0.01909 -0.01921 1.14111 D21 -3.11531 0.00129 0.00000 0.00602 0.00597 -3.10933 D22 -0.96882 0.00082 0.00000 0.00573 0.00571 -0.96311 D23 -0.96086 -0.00152 0.00000 -0.02050 -0.02061 -0.98147 D24 1.04670 0.00155 0.00000 0.00461 0.00457 1.05127 D25 -3.09000 0.00108 0.00000 0.00432 0.00431 -3.08569 D26 0.95931 -0.00011 0.00000 0.00558 0.00557 0.96488 D27 3.07921 0.00129 0.00000 0.02354 0.02358 3.10279 D28 -1.15555 -0.00066 0.00000 -0.00104 -0.00102 -1.15658 D29 3.11653 -0.00033 0.00000 0.00202 0.00197 3.11850 D30 -1.04675 0.00108 0.00000 0.01998 0.01997 -1.02678 D31 1.00167 -0.00088 0.00000 -0.00460 -0.00463 0.99704 D32 -1.05163 -0.00040 0.00000 0.00039 0.00028 -1.05135 D33 1.06827 0.00100 0.00000 0.01835 0.01829 1.08656 D34 3.11669 -0.00096 0.00000 -0.00623 -0.00631 3.11038 D35 0.97197 -0.00049 0.00000 0.00271 0.00273 0.97470 D36 2.97952 0.00258 0.00000 0.02781 0.02791 3.00743 D37 -1.17453 -0.00002 0.00000 0.00302 0.00301 -1.17152 D38 3.11566 -0.00129 0.00000 -0.00609 -0.00604 3.10962 D39 -1.15998 0.00178 0.00000 0.01902 0.01914 -1.14084 D40 0.96915 -0.00082 0.00000 -0.00578 -0.00576 0.96340 D41 -1.04635 -0.00156 0.00000 -0.00469 -0.00466 -1.05100 D42 0.96121 0.00151 0.00000 0.02041 0.02052 0.98173 D43 3.09034 -0.00108 0.00000 -0.00438 -0.00437 3.08597 D44 -3.07896 -0.00130 0.00000 -0.02355 -0.02359 -3.10254 D45 1.15581 0.00066 0.00000 0.00104 0.00102 1.15684 D46 -0.95906 0.00011 0.00000 -0.00559 -0.00559 -0.96464 D47 1.04696 -0.00108 0.00000 -0.02000 -0.01998 1.02697 D48 -1.00146 0.00088 0.00000 0.00459 0.00463 -0.99683 D49 -3.11633 0.00032 0.00000 -0.00204 -0.00198 -3.11831 D50 -1.06807 -0.00100 0.00000 -0.01834 -0.01828 -1.08635 D51 -3.11649 0.00096 0.00000 0.00625 0.00633 -3.11015 D52 1.05182 0.00041 0.00000 -0.00038 -0.00027 1.05155 D53 2.06395 0.00078 0.00000 0.00379 0.00413 2.06808 D54 -0.00125 -0.00040 0.00000 -0.01090 -0.01103 -0.01228 D55 -2.08343 -0.00069 0.00000 -0.01158 -0.01145 -2.09488 D56 -1.07993 0.00148 0.00000 0.02896 0.02885 -1.05109 D57 3.13805 0.00029 0.00000 0.01427 0.01368 -3.13145 D58 1.05588 0.00000 0.00000 0.01359 0.01326 1.06914 D59 0.00231 0.00069 0.00000 0.01838 0.01912 0.02144 D60 -3.13742 0.00018 0.00000 -0.00186 -0.00300 -3.14042 D61 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D62 -2.09484 -0.00292 0.00000 -0.03240 -0.03237 -2.12721 D63 2.13131 -0.00115 0.00000 -0.01032 -0.01025 2.12106 D64 2.09438 0.00292 0.00000 0.03248 0.03245 2.12683 D65 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D66 -2.05723 0.00177 0.00000 0.02211 0.02214 -2.03509 D67 -2.13183 0.00115 0.00000 0.01038 0.01031 -2.12151 D68 2.05678 -0.00177 0.00000 -0.02208 -0.02211 2.03467 D69 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D70 -2.06359 -0.00078 0.00000 -0.00382 -0.00417 -2.06776 D71 1.08025 -0.00148 0.00000 -0.02899 -0.02887 1.05138 D72 0.00158 0.00040 0.00000 0.01086 0.01099 0.01257 D73 -3.13776 -0.00029 0.00000 -0.01431 -0.01372 3.13171 D74 2.08380 0.00069 0.00000 0.01155 0.01142 2.09523 D75 -1.05554 0.00000 0.00000 -0.01362 -0.01328 -1.06882 D76 -0.00245 -0.00069 0.00000 -0.01836 -0.01910 -0.02155 D77 3.13731 -0.00018 0.00000 0.00187 0.00302 3.14033 D78 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D79 -2.10922 -0.00105 0.00000 -0.01432 -0.01435 -2.12356 D80 2.10152 -0.00059 0.00000 -0.00448 -0.00455 2.09697 D81 2.10884 0.00105 0.00000 0.01434 0.01437 2.12321 D82 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D83 -2.07264 0.00046 0.00000 0.00985 0.00981 -2.06283 D84 -2.10191 0.00059 0.00000 0.00450 0.00456 -2.09734 D85 2.07225 -0.00046 0.00000 -0.00984 -0.00980 2.06245 D86 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.031856 0.000450 NO RMS Force 0.006809 0.000300 NO Maximum Displacement 0.136372 0.001800 NO RMS Displacement 0.034364 0.001200 NO Predicted change in Energy=-1.148894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408287 0.668782 0.661405 2 6 0 -2.408173 -0.668935 0.661791 3 6 0 -1.180006 -1.293412 0.027085 4 6 0 -1.180177 1.293082 0.026416 5 1 0 -3.206183 1.288481 1.061286 6 1 0 -3.205966 -1.288536 1.062032 7 1 0 -1.205089 -2.387490 0.050469 8 1 0 -1.205384 2.387168 0.049206 9 6 0 1.379399 -1.158948 0.209401 10 6 0 0.053457 -0.774962 0.829734 11 6 0 0.053260 0.775226 0.829490 12 6 0 1.379198 1.159373 0.209269 13 8 0 2.080478 0.000259 -0.136783 14 1 0 0.026675 -1.183371 1.846028 15 1 0 0.026124 1.183970 1.845637 16 8 0 1.830673 2.251750 -0.012255 17 8 0 1.831035 -2.251266 -0.012088 18 6 0 -1.093576 0.775633 -1.437157 19 1 0 -0.192890 1.174047 -1.921695 20 1 0 -1.945258 1.169764 -2.001956 21 6 0 -1.093624 -0.776726 -1.436772 22 1 0 -0.193056 -1.175442 -1.921275 23 1 0 -1.945444 -1.171084 -2.001204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337717 0.000000 3 C 2.400259 1.516977 0.000000 4 C 1.516976 2.400247 2.586494 0.000000 5 H 1.086541 2.151254 3.441096 2.275012 0.000000 6 H 2.151252 1.086541 2.275006 3.441086 2.577016 7 H 3.340916 2.185075 1.094614 3.680734 4.305681 8 H 2.185089 3.340918 3.680735 1.094614 2.496922 9 C 4.229831 3.845838 2.569411 3.549276 5.267180 10 C 2.858831 2.469629 1.560278 2.538499 3.864798 11 C 2.469574 2.858737 2.538517 1.560279 3.307738 12 C 3.845796 4.229854 3.549489 2.569380 4.665654 13 O 4.607932 4.607985 3.511580 3.511395 5.571685 14 H 3.280677 2.756002 2.185577 3.301560 4.144544 15 H 2.755754 3.280327 3.301409 2.185551 3.327753 16 O 4.574755 5.191586 4.651227 3.160025 5.239304 17 O 5.191543 4.574797 3.159966 4.650944 6.249440 18 C 2.478678 2.867146 2.536222 1.554766 3.311848 19 H 3.440302 3.870202 3.295527 2.187245 4.241604 20 H 2.749340 3.269657 3.281746 2.171370 3.314737 21 C 2.867085 2.478634 1.554767 2.536240 3.868886 22 H 3.870225 3.440280 2.187257 3.295682 4.903623 23 H 3.269375 2.749148 2.171362 3.281613 4.125260 6 7 8 9 10 6 H 0.000000 7 H 2.496891 0.000000 8 H 4.305688 4.774658 0.000000 9 C 4.665763 2.866034 4.391094 0.000000 10 C 3.307803 2.188936 3.491843 1.513400 0.000000 11 C 3.864679 3.491860 2.188923 2.425734 1.550188 12 C 5.267181 4.391354 2.865862 2.318321 2.425741 13 O 5.571772 4.065877 4.065565 1.398254 2.375697 14 H 3.328014 2.488207 4.182737 2.123442 1.095614 15 H 4.144119 4.182563 2.488265 3.161943 2.206857 16 O 6.249436 5.544577 3.039697 3.447556 3.609491 17 O 5.239462 3.039822 5.544246 1.202577 2.459252 18 C 3.868970 3.497258 2.195182 3.545330 2.976378 19 H 4.903628 4.195060 2.526115 3.529381 3.380782 20 H 4.125609 4.173051 2.497349 4.622374 3.974329 21 C 3.311791 2.195192 3.497263 2.995299 2.540245 22 H 4.241525 2.526073 4.195211 2.648144 2.790914 23 H 3.314532 2.497425 4.172892 3.992681 3.488084 11 12 13 14 15 11 C 0.000000 12 C 1.513392 0.000000 13 O 2.375683 1.398246 0.000000 14 H 2.206844 3.161764 3.090409 0.000000 15 H 1.095610 2.123468 3.090556 2.367341 0.000000 16 O 2.459239 1.202576 2.268728 4.302056 2.801485 17 O 3.609486 3.447552 2.268729 2.801555 4.302289 18 C 2.540261 2.995428 3.516646 3.983964 3.492450 19 H 2.790819 2.648147 3.119598 4.449873 3.773706 20 H 3.488097 3.992697 4.588373 4.922677 4.323254 21 C 2.976548 3.545811 3.516901 3.492450 3.984014 22 H 3.381196 3.530235 3.120199 3.773714 4.450224 23 H 3.974389 4.622820 4.588698 4.323263 4.922554 16 17 18 19 20 16 O 0.000000 17 O 4.503016 0.000000 18 C 3.572185 4.443680 0.000000 19 H 2.983658 4.413122 1.097609 0.000000 20 H 4.403097 5.470229 1.095308 1.754210 0.000000 21 C 4.444370 3.571781 1.552359 2.202723 2.198531 22 H 4.414237 2.983175 2.202726 2.349490 2.928603 23 H 5.470902 4.402859 2.198530 2.928721 2.340849 21 22 23 21 C 0.000000 22 H 1.097607 0.000000 23 H 1.095308 1.754215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334058 -0.669301 -0.690466 2 6 0 -2.334238 0.668417 -0.690809 3 6 0 -1.114965 1.293145 -0.039421 4 6 0 -1.114568 -1.293349 -0.038835 5 1 0 -3.126299 -1.289163 -1.101193 6 1 0 -3.126646 1.287853 -1.101855 7 1 0 -1.139972 2.387217 -0.063110 8 1 0 -1.139219 -2.387440 -0.062001 9 6 0 1.446715 1.159257 -0.186879 10 6 0 0.129427 0.774996 -0.825219 11 6 0 0.129572 -0.775191 -0.825026 12 6 0 1.447029 -1.159065 -0.186822 13 8 0 2.143274 0.000194 0.168782 14 1 0 0.116393 1.183435 -1.841771 15 1 0 0.116364 -1.183906 -1.841461 16 8 0 1.895690 -2.251349 0.040794 17 8 0 1.895050 2.251667 0.040772 18 6 0 -1.048017 -0.775931 1.425797 19 1 0 -0.153923 -1.174162 1.922540 20 1 0 -1.907221 -1.170272 1.978936 21 6 0 -1.048405 0.776428 1.425460 22 1 0 -0.154606 1.175328 1.922191 23 1 0 -1.907919 1.170577 1.978255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636949 0.9066146 0.6718222 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.5136557838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000013 0.009263 -0.000003 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755370883 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213936 0.001239969 -0.000016182 2 6 0.001213759 -0.001239912 -0.000014489 3 6 -0.002213918 -0.003150246 0.000270311 4 6 -0.002215220 0.003148318 0.000270550 5 1 -0.000529887 -0.000788775 0.000115761 6 1 -0.000530495 0.000788977 0.000114647 7 1 0.000649152 0.001059668 0.000038163 8 1 0.000647551 -0.001059107 0.000040377 9 6 0.005787722 -0.002329599 -0.004654306 10 6 -0.002276583 0.004335354 0.002402694 11 6 -0.002275757 -0.004335471 0.002401680 12 6 0.005786259 0.002331010 -0.004652494 13 8 0.001199428 -0.000002795 0.000611253 14 1 -0.000597590 -0.000702475 -0.001085394 15 1 -0.000594653 0.000702985 -0.001085978 16 8 -0.003590376 -0.008395116 0.002229145 17 8 -0.003592700 0.008395579 0.002230372 18 6 0.001165588 0.001525505 -0.000983367 19 1 -0.000469707 -0.000404529 0.000572863 20 1 0.000262816 -0.000517043 0.000802123 21 6 0.001165892 -0.001524920 -0.000982547 22 1 -0.000468451 0.000404903 0.000572960 23 1 0.000263233 0.000517718 0.000801858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395579 RMS 0.002457280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009385832 RMS 0.001364249 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= -1.09D-02 DEPred=-1.15D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.5995D-01 Trust test= 9.45D-01 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00619 0.00814 0.00856 0.01223 Eigenvalues --- 0.01274 0.01722 0.01947 0.02004 0.02842 Eigenvalues --- 0.03129 0.03551 0.04196 0.04457 0.04476 Eigenvalues --- 0.04983 0.05035 0.05217 0.05264 0.05493 Eigenvalues --- 0.05669 0.06330 0.07590 0.07823 0.07841 Eigenvalues --- 0.07898 0.08540 0.08843 0.09394 0.10558 Eigenvalues --- 0.12142 0.15832 0.15891 0.16006 0.19131 Eigenvalues --- 0.21690 0.23689 0.24700 0.24994 0.25949 Eigenvalues --- 0.26732 0.27777 0.28709 0.28872 0.29189 Eigenvalues --- 0.29868 0.30349 0.31358 0.31474 0.31512 Eigenvalues --- 0.31564 0.31614 0.31655 0.31719 0.31754 Eigenvalues --- 0.32860 0.34447 0.34482 0.42337 0.44660 Eigenvalues --- 0.50766 0.90676 0.95448 RFO step: Lambda=-8.67696382D-04 EMin= 4.18637708D-03 Quartic linear search produced a step of 0.02383. Iteration 1 RMS(Cart)= 0.00675704 RMS(Int)= 0.00012613 Iteration 2 RMS(Cart)= 0.00009292 RMS(Int)= 0.00008582 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52792 0.00103 -0.00028 0.00102 0.00073 2.52865 R2 2.86667 -0.00027 0.00062 -0.00065 -0.00004 2.86663 R3 2.05326 -0.00002 -0.00030 -0.00035 -0.00065 2.05261 R4 2.86667 -0.00027 0.00062 -0.00066 -0.00005 2.86663 R5 2.05326 -0.00002 -0.00030 -0.00035 -0.00065 2.05261 R6 2.06852 -0.00107 -0.00106 -0.00451 -0.00557 2.06295 R7 2.94850 0.00003 0.00106 0.00075 0.00183 2.95032 R8 2.93808 -0.00032 0.00085 0.00050 0.00134 2.93942 R9 2.06852 -0.00107 -0.00106 -0.00451 -0.00557 2.06295 R10 2.94850 0.00003 0.00106 0.00075 0.00183 2.95033 R11 2.93808 -0.00032 0.00085 0.00049 0.00133 2.93941 R12 2.85991 0.00282 0.00009 0.00989 0.00998 2.86989 R13 2.64232 -0.00318 -0.00001 -0.00838 -0.00839 2.63393 R14 2.27254 -0.00939 -0.00078 -0.01088 -0.01165 2.26089 R15 2.92943 -0.00408 0.00006 -0.01368 -0.01356 2.91587 R16 2.07041 -0.00073 -0.00110 -0.00346 -0.00456 2.06585 R17 2.85990 0.00282 0.00009 0.00990 0.00999 2.86989 R18 2.07040 -0.00073 -0.00110 -0.00346 -0.00456 2.06584 R19 2.64230 -0.00317 -0.00001 -0.00837 -0.00838 2.63392 R20 2.27254 -0.00938 -0.00078 -0.01087 -0.01165 2.26089 R21 2.07418 -0.00079 -0.00105 -0.00360 -0.00465 2.06954 R22 2.06983 -0.00080 -0.00107 -0.00367 -0.00474 2.06509 R23 2.93353 0.00059 0.00121 0.00550 0.00666 2.94019 R24 2.07418 -0.00078 -0.00105 -0.00359 -0.00464 2.06953 R25 2.06983 -0.00080 -0.00107 -0.00367 -0.00474 2.06509 A1 1.99500 -0.00006 0.00002 0.00272 0.00274 1.99774 A2 2.17766 -0.00094 -0.00055 -0.00807 -0.00861 2.16905 A3 2.11046 0.00100 0.00052 0.00531 0.00583 2.11628 A4 1.99501 -0.00006 0.00002 0.00271 0.00273 1.99774 A5 2.17766 -0.00094 -0.00055 -0.00806 -0.00861 2.16905 A6 2.11045 0.00100 0.00052 0.00531 0.00583 2.11628 A7 1.96488 0.00039 -0.00003 0.00754 0.00750 1.97239 A8 1.86294 -0.00065 -0.00008 -0.00306 -0.00315 1.85980 A9 1.87771 0.00061 0.00001 0.00179 0.00176 1.87947 A10 1.91691 0.00047 -0.00021 -0.00104 -0.00126 1.91565 A11 1.93216 -0.00006 -0.00008 0.00297 0.00283 1.93499 A12 1.90710 -0.00082 0.00042 -0.00884 -0.00840 1.89870 A13 1.96491 0.00039 -0.00003 0.00753 0.00749 1.97239 A14 1.86288 -0.00065 -0.00008 -0.00303 -0.00311 1.85977 A15 1.87776 0.00061 0.00001 0.00178 0.00175 1.87951 A16 1.91689 0.00047 -0.00021 -0.00103 -0.00125 1.91564 A17 1.93215 -0.00006 -0.00008 0.00297 0.00284 1.93498 A18 1.90712 -0.00082 0.00042 -0.00886 -0.00842 1.89870 A19 1.90755 0.00283 -0.00076 0.01218 0.01109 1.91864 A20 2.25880 -0.00175 -0.00152 -0.00888 -0.01073 2.24807 A21 2.11662 -0.00107 0.00227 -0.00236 -0.00044 2.11619 A22 1.97953 0.00046 0.00057 -0.00200 -0.00147 1.97806 A23 1.90933 0.00082 -0.00008 0.00501 0.00492 1.91424 A24 1.91134 -0.00095 -0.00024 -0.00788 -0.00817 1.90317 A25 1.82737 -0.00129 0.00025 -0.00471 -0.00446 1.82292 A26 1.88289 0.00052 -0.00063 0.00112 0.00051 1.88340 A27 1.95294 0.00047 0.00016 0.00898 0.00921 1.96215 A28 1.90930 0.00082 -0.00008 0.00500 0.00491 1.91421 A29 1.97950 0.00046 0.00057 -0.00198 -0.00145 1.97806 A30 1.91130 -0.00095 -0.00024 -0.00788 -0.00817 1.90313 A31 1.82739 -0.00129 0.00025 -0.00472 -0.00447 1.82292 A32 1.95296 0.00047 0.00016 0.00899 0.00922 1.96218 A33 1.88294 0.00052 -0.00063 0.00111 0.00049 1.88343 A34 1.90755 0.00283 -0.00076 0.01218 0.01109 1.91864 A35 2.25879 -0.00175 -0.00151 -0.00887 -0.01072 2.24807 A36 2.11663 -0.00107 0.00227 -0.00237 -0.00044 2.11619 A37 1.95466 -0.00307 0.00100 -0.01411 -0.01309 1.94157 A38 1.91820 -0.00001 0.00022 -0.00014 0.00008 1.91828 A39 1.89900 -0.00016 -0.00011 -0.00343 -0.00354 1.89545 A40 1.90983 0.00002 -0.00026 0.00159 0.00133 1.91117 A41 1.85440 0.00024 -0.00054 0.00370 0.00317 1.85757 A42 1.94241 -0.00018 0.00037 0.00034 0.00070 1.94311 A43 1.93900 0.00009 0.00032 -0.00215 -0.00184 1.93716 A44 1.90981 0.00002 -0.00026 0.00160 0.00135 1.91116 A45 1.91822 -0.00001 0.00022 -0.00013 0.00009 1.91830 A46 1.89898 -0.00017 -0.00011 -0.00344 -0.00356 1.89542 A47 1.94242 -0.00018 0.00037 0.00034 0.00071 1.94312 A48 1.93900 0.00009 0.00032 -0.00216 -0.00185 1.93715 A49 1.85441 0.00024 -0.00054 0.00371 0.00317 1.85758 D1 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 -3.12932 -0.00001 -0.00003 0.00374 0.00370 -3.12562 D3 3.12926 0.00001 0.00003 -0.00369 -0.00365 3.12561 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13269 0.00015 0.00019 0.00464 0.00483 -3.12787 D6 -1.02824 0.00054 -0.00014 0.00583 0.00567 -1.02257 D7 1.01698 -0.00044 0.00031 -0.00512 -0.00481 1.01217 D8 0.02065 0.00015 0.00018 0.00832 0.00851 0.02916 D9 2.12510 0.00054 -0.00015 0.00952 0.00936 2.13446 D10 -2.11286 -0.00044 0.00030 -0.00144 -0.00113 -2.11399 D11 3.13276 -0.00015 -0.00019 -0.00469 -0.00488 3.12788 D12 1.02825 -0.00054 0.00014 -0.00587 -0.00570 1.02255 D13 -1.01695 0.00044 -0.00031 0.00508 0.00477 -1.01218 D14 -0.02065 -0.00015 -0.00018 -0.00833 -0.00852 -0.02917 D15 -2.12515 -0.00054 0.00015 -0.00951 -0.00934 -2.13449 D16 2.11283 0.00044 -0.00030 0.00144 0.00113 2.11396 D17 -3.00714 0.00081 -0.00067 0.00812 0.00746 -2.99967 D18 -0.97439 0.00002 -0.00007 0.00432 0.00423 -0.97016 D19 1.17183 0.00051 -0.00007 0.01363 0.01356 1.18539 D20 1.14111 0.00046 -0.00046 0.00147 0.00104 1.14215 D21 -3.10933 -0.00033 0.00014 -0.00233 -0.00219 -3.11152 D22 -0.96311 0.00017 0.00014 0.00698 0.00713 -0.95598 D23 -0.98147 0.00077 -0.00049 0.00410 0.00365 -0.97782 D24 1.05127 -0.00003 0.00011 0.00030 0.00042 1.05170 D25 -3.08569 0.00047 0.00010 0.00961 0.00975 -3.07594 D26 0.96488 -0.00034 0.00013 -0.00555 -0.00542 0.95946 D27 3.10279 -0.00056 0.00056 -0.00417 -0.00360 3.09919 D28 -1.15658 -0.00036 -0.00002 -0.00175 -0.00177 -1.15835 D29 3.11850 0.00050 0.00005 0.00685 0.00690 3.12540 D30 -1.02678 0.00029 0.00048 0.00824 0.00872 -1.01806 D31 0.99704 0.00048 -0.00011 0.01065 0.01055 1.00759 D32 -1.05135 0.00052 0.00001 0.00168 0.00167 -1.04967 D33 1.08656 0.00030 0.00044 0.00307 0.00349 1.09005 D34 3.11038 0.00049 -0.00015 0.00548 0.00532 3.11570 D35 0.97470 -0.00002 0.00007 -0.00450 -0.00441 0.97029 D36 3.00743 -0.00081 0.00067 -0.00830 -0.00764 2.99979 D37 -1.17152 -0.00052 0.00007 -0.01381 -0.01374 -1.18526 D38 3.10962 0.00033 -0.00014 0.00216 0.00202 3.11163 D39 -1.14084 -0.00046 0.00046 -0.00164 -0.00121 -1.14205 D40 0.96340 -0.00017 -0.00014 -0.00716 -0.00731 0.95609 D41 -1.05100 0.00003 -0.00011 -0.00048 -0.00060 -1.05160 D42 0.98173 -0.00077 0.00049 -0.00428 -0.00383 0.97790 D43 3.08597 -0.00047 -0.00010 -0.00979 -0.00993 3.07604 D44 -3.10254 0.00056 -0.00056 0.00409 0.00353 -3.09902 D45 1.15684 0.00036 0.00002 0.00167 0.00170 1.15853 D46 -0.96464 0.00034 -0.00013 0.00547 0.00533 -0.95932 D47 1.02697 -0.00029 -0.00048 -0.00829 -0.00877 1.01820 D48 -0.99683 -0.00048 0.00011 -0.01071 -0.01060 -1.00743 D49 -3.11831 -0.00051 -0.00005 -0.00691 -0.00697 -3.12528 D50 -1.08635 -0.00030 -0.00044 -0.00311 -0.00354 -1.08989 D51 -3.11015 -0.00049 0.00015 -0.00553 -0.00537 -3.11552 D52 1.05155 -0.00052 -0.00001 -0.00174 -0.00174 1.04981 D53 2.06808 0.00058 0.00010 0.02188 0.02211 2.09019 D54 -0.01228 0.00017 -0.00026 0.01989 0.01978 0.00750 D55 -2.09488 0.00004 -0.00027 0.01141 0.01121 -2.08367 D56 -1.05109 0.00009 0.00069 -0.02703 -0.02622 -1.07731 D57 -3.13145 -0.00033 0.00033 -0.02902 -0.02854 3.12319 D58 1.06914 -0.00045 0.00032 -0.03750 -0.03712 1.03202 D59 0.02144 -0.00033 0.00046 -0.03473 -0.03423 -0.01279 D60 -3.14042 0.00010 -0.00007 0.00936 0.00965 -3.13077 D61 -0.00021 0.00000 0.00000 0.00012 0.00012 -0.00008 D62 -2.12721 -0.00023 -0.00077 0.00255 0.00184 -2.12537 D63 2.12106 -0.00033 -0.00024 -0.00047 -0.00069 2.12037 D64 2.12683 0.00023 0.00077 -0.00233 -0.00161 2.12522 D65 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 D66 -2.03509 -0.00010 0.00053 -0.00292 -0.00243 -2.03752 D67 -2.12151 0.00033 0.00025 0.00071 0.00094 -2.12058 D68 2.03467 0.00010 -0.00053 0.00314 0.00265 2.03732 D69 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 D70 -2.06776 -0.00058 -0.00010 -0.02205 -0.02228 -2.09004 D71 1.05138 -0.00009 -0.00069 0.02694 0.02613 1.07751 D72 0.01257 -0.00017 0.00026 -0.02007 -0.01996 -0.00739 D73 3.13171 0.00032 -0.00033 0.02892 0.02845 -3.12302 D74 2.09523 -0.00004 0.00027 -0.01158 -0.01138 2.08385 D75 -1.06882 0.00045 -0.00032 0.03741 0.03703 -1.03179 D76 -0.02155 0.00033 -0.00046 0.03480 0.03430 0.01275 D77 3.14033 -0.00010 0.00007 -0.00936 -0.00966 3.13068 D78 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D79 -2.12356 0.00012 -0.00034 -0.00107 -0.00142 -2.12498 D80 2.09697 -0.00013 -0.00011 -0.00454 -0.00464 2.09233 D81 2.12321 -0.00011 0.00034 0.00119 0.00154 2.12475 D82 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D83 -2.06283 -0.00025 0.00023 -0.00341 -0.00318 -2.06601 D84 -2.09734 0.00013 0.00011 0.00466 0.00477 -2.09257 D85 2.06245 0.00025 -0.00023 0.00352 0.00328 2.06573 D86 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 Item Value Threshold Converged? Maximum Force 0.009386 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.027406 0.001800 NO RMS Displacement 0.006757 0.001200 NO Predicted change in Energy=-4.464959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409556 0.668945 0.663226 2 6 0 -2.409441 -0.669158 0.663550 3 6 0 -1.183923 -1.297366 0.027463 4 6 0 -1.184133 1.297050 0.026852 5 1 0 -3.212700 1.280718 1.063865 6 1 0 -3.212480 -1.280876 1.064484 7 1 0 -1.202007 -2.388591 0.052692 8 1 0 -1.202391 2.388285 0.051559 9 6 0 1.379712 -1.150198 0.195802 10 6 0 0.050621 -0.771366 0.825405 11 6 0 0.050464 0.771645 0.825108 12 6 0 1.379515 1.150513 0.195453 13 8 0 2.094980 0.000171 -0.132472 14 1 0 0.026268 -1.188164 1.835738 15 1 0 0.025898 1.188856 1.835262 16 8 0 1.832811 2.240271 -0.000375 17 8 0 1.833157 -2.239936 0.000215 18 6 0 -1.092654 0.777447 -1.436409 19 1 0 -0.193362 1.175745 -1.918061 20 1 0 -1.943787 1.168769 -1.999128 21 6 0 -1.092616 -0.778435 -1.436054 22 1 0 -0.193373 -1.176919 -1.917640 23 1 0 -1.943817 -1.170042 -1.998471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338103 0.000000 3 C 2.402654 1.516953 0.000000 4 C 1.516954 2.402652 2.594416 0.000000 5 H 1.086195 2.146507 3.440433 2.278321 0.000000 6 H 2.146508 1.086195 2.278317 3.440432 2.561594 7 H 3.343568 2.188034 1.091666 3.685775 4.304554 8 H 2.188039 3.343570 3.685776 1.091667 2.508548 9 C 4.229222 3.848099 2.573368 3.548362 5.268124 10 C 2.855392 2.467498 1.561245 2.537844 3.862276 11 C 2.467478 2.855371 2.537864 1.561248 3.311253 12 C 3.848087 4.229244 3.548456 2.573362 4.675418 13 O 4.622904 4.622928 3.529927 3.529854 5.589499 14 H 3.279767 2.752467 2.178611 3.303548 4.145127 15 H 2.752347 3.279634 3.303498 2.178584 3.330467 16 O 4.572429 5.186740 4.649337 3.161069 5.245048 17 O 5.186694 4.572417 3.161006 4.649196 6.243960 18 C 2.480821 2.869917 2.540886 1.555471 3.316512 19 H 3.439681 3.870321 3.298871 2.186099 4.244915 20 H 2.748617 3.268740 3.281202 2.167516 3.317319 21 C 2.869880 2.480787 1.555476 2.540887 3.870977 22 H 3.870342 3.439668 2.186120 3.298966 4.903640 23 H 3.268550 2.748462 2.167501 3.281097 4.122401 6 7 8 9 10 6 H 0.000000 7 H 2.508537 0.000000 8 H 4.304558 4.776876 0.000000 9 C 4.675459 2.866944 4.382798 0.000000 10 C 3.311282 2.186682 3.486011 1.518683 0.000000 11 C 3.862246 3.486029 2.186675 2.420001 1.543011 12 C 5.268138 4.382909 2.866884 2.300710 2.420003 13 O 5.589537 4.075610 4.075489 1.393815 2.385834 14 H 3.330603 2.475669 4.181374 2.126650 1.093200 15 H 4.144969 4.181319 2.475666 3.160983 2.205197 16 O 6.243986 5.535277 3.039252 3.426231 3.595562 17 O 5.245086 3.039256 5.535126 1.196410 2.452565 18 C 3.871024 3.500454 2.195653 3.534476 2.970135 19 H 4.903635 4.195917 2.523449 3.514682 3.373036 20 H 4.122628 4.173130 2.498441 4.608793 3.964817 21 C 3.316468 2.195662 3.500451 2.985560 2.534016 22 H 4.244865 2.523430 4.196015 2.634758 2.783577 23 H 3.317150 2.498482 4.173012 3.982597 3.480086 11 12 13 14 15 11 C 0.000000 12 C 1.518678 0.000000 13 O 2.385829 1.393812 0.000000 14 H 2.205177 3.160889 3.092824 0.000000 15 H 1.093197 2.126669 3.092904 2.377019 0.000000 16 O 2.452559 1.196411 2.259254 4.288248 2.782080 17 O 3.595562 3.426230 2.259256 2.782125 4.288380 18 C 2.534011 2.985594 3.530640 3.977758 3.481990 19 H 2.783473 2.634676 3.131583 4.441543 3.759745 20 H 3.480094 3.982569 4.600181 4.913497 4.310756 21 C 2.970224 3.534698 3.530768 3.482011 3.977790 22 H 3.373281 3.515122 3.131921 3.759816 4.441762 23 H 3.964834 4.608993 4.600352 4.310769 4.913419 16 17 18 19 20 16 O 0.000000 17 O 4.480207 0.000000 18 C 3.572169 4.441718 0.000000 19 H 2.985986 4.410605 1.095151 0.000000 20 H 4.405204 5.466438 1.092800 1.752315 0.000000 21 C 4.442059 3.571975 1.555882 2.204497 2.198442 22 H 4.411181 2.985799 2.204504 2.352664 2.927941 23 H 5.466767 4.405105 2.198433 2.928016 2.338811 21 22 23 21 C 0.000000 22 H 1.095150 0.000000 23 H 1.092800 1.752323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336062 -0.669263 -0.691771 2 6 0 -2.336154 0.668840 -0.691919 3 6 0 -1.119482 1.297155 -0.039175 4 6 0 -1.119291 -1.297261 -0.038904 5 1 0 -3.133598 -1.281109 -1.103354 6 1 0 -3.133773 1.280486 -1.103637 7 1 0 -1.137394 2.388380 -0.064505 8 1 0 -1.137039 -2.388496 -0.063998 9 6 0 1.446225 1.150409 -0.172721 10 6 0 0.125862 0.771453 -0.820355 11 6 0 0.125945 -0.771558 -0.820261 12 6 0 1.446387 -1.150301 -0.172674 13 8 0 2.157154 0.000108 0.165082 14 1 0 0.115159 1.188380 -1.830872 15 1 0 0.115158 -1.188639 -1.830710 16 8 0 1.897155 -2.240015 0.029147 17 8 0 1.896802 2.240192 0.029145 18 6 0 -1.047763 -0.777837 1.425532 19 1 0 -0.155028 -1.176058 1.919293 20 1 0 -1.906393 -1.169366 1.976595 21 6 0 -1.047966 0.778045 1.425379 22 1 0 -0.155405 1.176606 1.919178 23 1 0 -1.906784 1.169445 1.976242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712839 0.9047209 0.6721227 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.1640039853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000329 0.000028 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755640400 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051558 0.001046385 -0.000545607 2 6 0.001052326 -0.001046281 -0.000541812 3 6 -0.000717581 0.001037657 0.000096522 4 6 -0.000716848 -0.001035762 0.000099899 5 1 -0.000328749 -0.000089155 0.000152040 6 1 -0.000328900 0.000089484 0.000152024 7 1 0.000077652 -0.000708400 0.000024264 8 1 0.000076634 0.000708453 0.000024567 9 6 0.002268209 0.001243417 0.003709924 10 6 -0.001592901 0.002443077 -0.001305026 11 6 -0.001598504 -0.002444614 -0.001310501 12 6 0.002272001 -0.001239769 0.003718492 13 8 -0.002185162 -0.000001788 -0.001555942 14 1 0.000508681 -0.000716593 0.000465668 15 1 0.000512191 0.000715995 0.000466800 16 8 0.000074827 0.002153369 -0.001851801 17 8 0.000076622 -0.002154404 -0.001847922 18 6 -0.000227163 -0.000499321 0.000748604 19 1 0.000740173 0.000119638 -0.000182109 20 1 -0.000764163 -0.000083171 -0.000542518 21 6 -0.000228343 0.000499152 0.000749279 22 1 0.000740791 -0.000119467 -0.000181311 23 1 -0.000763352 0.000082097 -0.000543533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718492 RMS 0.001209398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293667 RMS 0.000443764 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.70D-04 DEPred=-4.46D-04 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6852D-01 Trust test= 6.04D-01 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00618 0.00860 0.01039 0.01259 Eigenvalues --- 0.01492 0.01721 0.01935 0.02010 0.02770 Eigenvalues --- 0.03137 0.03548 0.04176 0.04383 0.04446 Eigenvalues --- 0.04981 0.05041 0.05186 0.05223 0.05494 Eigenvalues --- 0.05685 0.06114 0.07604 0.07825 0.07876 Eigenvalues --- 0.07915 0.08683 0.08788 0.09426 0.10636 Eigenvalues --- 0.12092 0.15279 0.15827 0.16009 0.19154 Eigenvalues --- 0.21848 0.22382 0.24703 0.24992 0.26122 Eigenvalues --- 0.26741 0.27753 0.28539 0.28887 0.29244 Eigenvalues --- 0.29847 0.30219 0.31349 0.31474 0.31510 Eigenvalues --- 0.31564 0.31621 0.31655 0.31717 0.31754 Eigenvalues --- 0.33656 0.34447 0.34590 0.41692 0.44625 Eigenvalues --- 0.50710 0.92689 0.95448 RFO step: Lambda=-4.44926845D-04 EMin= 4.19056472D-03 Quartic linear search produced a step of -0.27950. Iteration 1 RMS(Cart)= 0.01228672 RMS(Int)= 0.00040062 Iteration 2 RMS(Cart)= 0.00029900 RMS(Int)= 0.00021574 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52865 0.00041 -0.00020 0.00123 0.00101 2.52965 R2 2.86663 -0.00098 0.00001 -0.00201 -0.00201 2.86462 R3 2.05261 0.00025 0.00018 -0.00004 0.00014 2.05275 R4 2.86663 -0.00097 0.00001 -0.00201 -0.00201 2.86462 R5 2.05261 0.00025 0.00018 -0.00004 0.00014 2.05275 R6 2.06295 0.00071 0.00156 -0.00294 -0.00138 2.06157 R7 2.95032 0.00038 -0.00051 0.00241 0.00189 2.95221 R8 2.93942 -0.00009 -0.00037 0.00101 0.00066 2.94008 R9 2.06295 0.00071 0.00156 -0.00294 -0.00138 2.06157 R10 2.95033 0.00038 -0.00051 0.00242 0.00190 2.95223 R11 2.93941 -0.00008 -0.00037 0.00101 0.00065 2.94007 R12 2.86989 0.00084 -0.00279 0.00979 0.00700 2.87690 R13 2.63393 -0.00027 0.00234 -0.00698 -0.00463 2.62930 R14 2.26089 0.00229 0.00326 -0.00753 -0.00427 2.25661 R15 2.91587 -0.00059 0.00379 -0.01272 -0.00895 2.90692 R16 2.06585 0.00069 0.00127 -0.00218 -0.00090 2.06495 R17 2.86989 0.00084 -0.00279 0.00980 0.00701 2.87689 R18 2.06584 0.00069 0.00127 -0.00217 -0.00090 2.06494 R19 2.63392 -0.00027 0.00234 -0.00697 -0.00463 2.62930 R20 2.26089 0.00229 0.00326 -0.00753 -0.00427 2.25662 R21 2.06954 0.00073 0.00130 -0.00214 -0.00084 2.06869 R22 2.06509 0.00085 0.00132 -0.00196 -0.00064 2.06445 R23 2.94019 -0.00060 -0.00186 0.00407 0.00226 2.94245 R24 2.06953 0.00073 0.00130 -0.00214 -0.00084 2.06869 R25 2.06509 0.00085 0.00132 -0.00196 -0.00064 2.06445 A1 1.99774 -0.00003 -0.00077 0.00207 0.00132 1.99906 A2 2.16905 -0.00027 0.00241 -0.00812 -0.00572 2.16333 A3 2.11628 0.00030 -0.00163 0.00600 0.00436 2.12065 A4 1.99774 -0.00003 -0.00076 0.00206 0.00131 1.99906 A5 2.16905 -0.00027 0.00241 -0.00812 -0.00571 2.16334 A6 2.11628 0.00030 -0.00163 0.00601 0.00437 2.12065 A7 1.97239 0.00002 -0.00210 0.00636 0.00424 1.97663 A8 1.85980 -0.00001 0.00088 -0.00271 -0.00181 1.85798 A9 1.87947 -0.00004 -0.00049 0.00106 0.00057 1.88004 A10 1.91565 -0.00005 0.00035 -0.00155 -0.00119 1.91446 A11 1.93499 -0.00001 -0.00079 0.00215 0.00138 1.93637 A12 1.89870 0.00010 0.00235 -0.00589 -0.00359 1.89512 A13 1.97239 0.00002 -0.00209 0.00634 0.00423 1.97662 A14 1.85977 -0.00001 0.00087 -0.00268 -0.00179 1.85798 A15 1.87951 -0.00004 -0.00049 0.00104 0.00055 1.88006 A16 1.91564 -0.00005 0.00035 -0.00154 -0.00118 1.91446 A17 1.93498 -0.00001 -0.00079 0.00216 0.00139 1.93638 A18 1.89870 0.00010 0.00235 -0.00591 -0.00360 1.89511 A19 1.91864 -0.00051 -0.00310 0.00733 0.00344 1.92208 A20 2.24807 0.00017 0.00300 -0.00752 -0.00565 2.24242 A21 2.11619 0.00037 0.00012 0.00186 0.00081 2.11699 A22 1.97806 -0.00005 0.00041 -0.00158 -0.00122 1.97684 A23 1.91424 -0.00004 -0.00137 0.00386 0.00249 1.91674 A24 1.90317 0.00002 0.00228 -0.00624 -0.00393 1.89924 A25 1.82292 0.00015 0.00125 -0.00289 -0.00154 1.82138 A26 1.88340 -0.00032 -0.00014 -0.00393 -0.00412 1.87928 A27 1.96215 0.00024 -0.00257 0.01126 0.00860 1.97075 A28 1.91421 -0.00004 -0.00137 0.00386 0.00250 1.91672 A29 1.97806 -0.00004 0.00040 -0.00155 -0.00120 1.97686 A30 1.90313 0.00002 0.00228 -0.00623 -0.00392 1.89921 A31 1.82292 0.00015 0.00125 -0.00290 -0.00154 1.82138 A32 1.96218 0.00024 -0.00258 0.01126 0.00860 1.97078 A33 1.88343 -0.00033 -0.00014 -0.00396 -0.00415 1.87928 A34 1.91864 -0.00051 -0.00310 0.00733 0.00344 1.92208 A35 2.24807 0.00017 0.00300 -0.00751 -0.00565 2.24242 A36 2.11619 0.00037 0.00012 0.00185 0.00080 2.11699 A37 1.94157 0.00074 0.00366 -0.00835 -0.00431 1.93726 A38 1.91828 -0.00007 -0.00002 -0.00033 -0.00035 1.91793 A39 1.89545 0.00024 0.00099 -0.00094 0.00005 1.89550 A40 1.91117 0.00002 -0.00037 0.00101 0.00063 1.91179 A41 1.85757 0.00012 -0.00089 0.00390 0.00301 1.86058 A42 1.94311 -0.00007 -0.00020 -0.00021 -0.00040 1.94271 A43 1.93716 -0.00023 0.00051 -0.00341 -0.00290 1.93426 A44 1.91116 0.00002 -0.00038 0.00102 0.00064 1.91180 A45 1.91830 -0.00007 -0.00002 -0.00033 -0.00035 1.91796 A46 1.89542 0.00024 0.00099 -0.00095 0.00005 1.89547 A47 1.94312 -0.00007 -0.00020 -0.00021 -0.00040 1.94272 A48 1.93715 -0.00023 0.00052 -0.00341 -0.00290 1.93425 A49 1.85758 0.00012 -0.00089 0.00390 0.00301 1.86060 D1 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D2 -3.12562 0.00002 -0.00103 0.00316 0.00210 -3.12352 D3 3.12561 -0.00002 0.00102 -0.00312 -0.00208 3.12353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12787 -0.00001 -0.00135 0.00417 0.00284 -3.12503 D6 -1.02257 -0.00007 -0.00158 0.00425 0.00270 -1.01987 D7 1.01217 0.00002 0.00135 -0.00345 -0.00210 1.01007 D8 0.02916 0.00001 -0.00238 0.00735 0.00498 0.03415 D9 2.13446 -0.00005 -0.00262 0.00743 0.00484 2.13930 D10 -2.11399 0.00004 0.00031 -0.00026 0.00004 -2.11395 D11 3.12788 0.00001 0.00136 -0.00420 -0.00286 3.12502 D12 1.02255 0.00007 0.00159 -0.00425 -0.00269 1.01986 D13 -1.01218 -0.00002 -0.00133 0.00343 0.00210 -1.01008 D14 -0.02917 -0.00001 0.00238 -0.00736 -0.00498 -0.03415 D15 -2.13449 0.00005 0.00261 -0.00741 -0.00482 -2.13931 D16 2.11396 -0.00004 -0.00032 0.00027 -0.00003 2.11393 D17 -2.99967 -0.00019 -0.00209 0.00511 0.00295 -2.99673 D18 -0.97016 -0.00006 -0.00118 0.00306 0.00192 -0.96825 D19 1.18539 0.00023 -0.00379 0.01550 0.01168 1.19706 D20 1.14215 -0.00018 -0.00029 -0.00001 -0.00038 1.14177 D21 -3.11152 -0.00005 0.00061 -0.00206 -0.00141 -3.11293 D22 -0.95598 0.00024 -0.00199 0.01037 0.00835 -0.94763 D23 -0.97782 -0.00020 -0.00102 0.00201 0.00090 -0.97692 D24 1.05170 -0.00007 -0.00012 -0.00003 -0.00013 1.05157 D25 -3.07594 0.00023 -0.00272 0.01240 0.00963 -3.06631 D26 0.95946 0.00004 0.00151 -0.00395 -0.00245 0.95702 D27 3.09919 -0.00008 0.00101 -0.00376 -0.00275 3.09644 D28 -1.15835 0.00017 0.00049 0.00019 0.00069 -1.15766 D29 3.12540 0.00004 -0.00193 0.00608 0.00414 3.12954 D30 -1.01806 -0.00008 -0.00244 0.00627 0.00383 -1.01423 D31 1.00759 0.00016 -0.00295 0.01023 0.00727 1.01486 D32 -1.04967 0.00003 -0.00047 0.00169 0.00121 -1.04846 D33 1.09005 -0.00009 -0.00098 0.00188 0.00090 1.09095 D34 3.11570 0.00015 -0.00149 0.00584 0.00435 3.12005 D35 0.97029 0.00006 0.00123 -0.00323 -0.00203 0.96826 D36 2.99979 0.00019 0.00213 -0.00526 -0.00305 2.99674 D37 -1.18526 -0.00023 0.00384 -0.01567 -0.01179 -1.19705 D38 3.11163 0.00005 -0.00056 0.00190 0.00130 3.11293 D39 -1.14205 0.00018 0.00034 -0.00013 0.00028 -1.14177 D40 0.95609 -0.00024 0.00204 -0.01054 -0.00846 0.94762 D41 -1.05160 0.00007 0.00017 -0.00012 0.00003 -1.05158 D42 0.97790 0.00020 0.00107 -0.00215 -0.00099 0.97691 D43 3.07604 -0.00023 0.00277 -0.01255 -0.00974 3.06630 D44 -3.09902 0.00008 -0.00099 0.00366 0.00267 -3.09635 D45 1.15853 -0.00017 -0.00047 -0.00030 -0.00078 1.15775 D46 -0.95932 -0.00004 -0.00149 0.00384 0.00236 -0.95695 D47 1.01820 0.00008 0.00245 -0.00635 -0.00389 1.01431 D48 -1.00743 -0.00016 0.00296 -0.01031 -0.00734 -1.01477 D49 -3.12528 -0.00004 0.00195 -0.00616 -0.00420 -3.12948 D50 -1.08989 0.00009 0.00099 -0.00197 -0.00097 -1.09086 D51 -3.11552 -0.00015 0.00150 -0.00593 -0.00442 -3.11995 D52 1.04981 -0.00003 0.00049 -0.00178 -0.00128 1.04853 D53 2.09019 -0.00049 -0.00618 -0.01919 -0.02544 2.06474 D54 0.00750 -0.00051 -0.00553 -0.02118 -0.02683 -0.01933 D55 -2.08367 -0.00072 -0.00313 -0.03080 -0.03399 -2.11766 D56 -1.07731 0.00094 0.00733 0.05609 0.06328 -1.01402 D57 3.12319 0.00091 0.00798 0.05411 0.06189 -3.09810 D58 1.03202 0.00071 0.01038 0.04449 0.05474 1.08675 D59 -0.01279 0.00088 0.00957 0.03630 0.04588 0.03309 D60 -3.13077 -0.00042 -0.00270 -0.03215 -0.03528 3.11713 D61 -0.00008 0.00000 -0.00003 0.00011 0.00008 -0.00001 D62 -2.12537 -0.00001 -0.00051 0.00161 0.00108 -2.12429 D63 2.12037 0.00017 0.00019 0.00245 0.00268 2.12304 D64 2.12522 0.00001 0.00045 -0.00142 -0.00096 2.12426 D65 -0.00007 0.00000 -0.00003 0.00008 0.00005 -0.00002 D66 -2.03752 0.00018 0.00068 0.00092 0.00164 -2.03587 D67 -2.12058 -0.00017 -0.00026 -0.00222 -0.00251 -2.12309 D68 2.03732 -0.00018 -0.00074 -0.00072 -0.00150 2.03582 D69 -0.00013 0.00000 -0.00003 0.00012 0.00009 -0.00004 D70 -2.09004 0.00049 0.00623 0.01904 0.02534 -2.06470 D71 1.07751 -0.00094 -0.00730 -0.05630 -0.06347 1.01404 D72 -0.00739 0.00052 0.00558 0.02104 0.02675 0.01936 D73 -3.12302 -0.00091 -0.00795 -0.05430 -0.06206 3.09810 D74 2.08385 0.00072 0.00318 0.03064 0.03388 2.11773 D75 -1.03179 -0.00071 -0.01035 -0.04470 -0.05493 -1.08672 D76 0.01275 -0.00088 -0.00959 -0.03624 -0.04584 -0.03310 D77 3.13068 0.00042 0.00270 0.03226 0.03539 -3.11712 D78 -0.00010 0.00000 -0.00002 0.00008 0.00006 -0.00004 D79 -2.12498 0.00012 0.00040 -0.00006 0.00033 -2.12465 D80 2.09233 0.00016 0.00130 -0.00259 -0.00130 2.09103 D81 2.12475 -0.00012 -0.00043 0.00021 -0.00021 2.12454 D82 -0.00013 0.00000 -0.00001 0.00007 0.00006 -0.00007 D83 -2.06601 0.00004 0.00089 -0.00245 -0.00157 -2.06758 D84 -2.09257 -0.00016 -0.00133 0.00275 0.00142 -2.09116 D85 2.06573 -0.00004 -0.00092 0.00261 0.00169 2.06742 D86 -0.00015 0.00000 -0.00002 0.00008 0.00006 -0.00008 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.071720 0.001800 NO RMS Displacement 0.012338 0.001200 NO Predicted change in Energy=-2.788581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409823 0.669197 0.662023 2 6 0 -2.409706 -0.669438 0.662313 3 6 0 -1.183128 -1.298998 0.032166 4 6 0 -1.183359 1.298701 0.031597 5 1 0 -3.218645 1.275860 1.059202 6 1 0 -3.218423 -1.276072 1.059751 7 1 0 -1.197151 -2.389530 0.058331 8 1 0 -1.197584 2.389243 0.057290 9 6 0 1.382658 -1.146518 0.206958 10 6 0 0.048045 -0.768996 0.834612 11 6 0 0.047913 0.769277 0.834286 12 6 0 1.382472 1.146760 0.206497 13 8 0 2.084601 0.000106 -0.151404 14 1 0 0.022535 -1.194266 1.840862 15 1 0 0.022292 1.194995 1.840341 16 8 0 1.806927 2.235746 -0.038327 17 8 0 1.807293 -2.235535 -0.037415 18 6 0 -1.082711 0.778083 -1.431070 19 1 0 -0.180541 1.175859 -1.906720 20 1 0 -1.931776 1.166290 -1.998395 21 6 0 -1.082608 -0.778993 -1.430735 22 1 0 -0.180423 -1.176863 -1.906277 23 1 0 -1.931673 -1.167544 -1.997822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338635 0.000000 3 C 2.403184 1.515891 0.000000 4 C 1.515892 2.403185 2.597699 0.000000 5 H 1.086271 2.143849 3.439190 2.280106 0.000000 6 H 2.143850 1.086271 2.280105 3.439192 2.551932 7 H 3.345270 2.189475 1.090936 3.688354 4.303867 8 H 2.189471 3.345268 3.688355 1.090937 2.515578 9 C 4.229281 3.849283 2.576249 3.548844 5.269367 10 C 2.852946 2.465794 1.562244 2.537038 3.860459 11 C 2.465797 2.852957 2.537049 1.562251 3.313248 12 C 3.849295 4.229297 3.548862 2.576269 4.681244 13 O 4.616188 4.616191 3.521281 3.521278 5.587265 14 H 3.283066 2.753220 2.176229 3.307946 4.149430 15 H 2.753195 3.283059 3.307951 2.176213 3.334725 16 O 4.552533 5.168268 4.630315 3.134447 5.232813 17 O 5.168244 4.552511 3.134415 4.630290 6.228364 18 C 2.480751 2.870276 2.542717 1.555817 3.318351 19 H 3.438728 3.869655 3.299906 2.185819 4.246972 20 H 2.748355 3.267672 3.280441 2.167608 3.319177 21 C 2.870260 2.480734 1.555824 2.542710 3.871028 22 H 3.869668 3.438727 2.185840 3.299947 4.903133 23 H 3.267571 2.748262 2.167591 3.280378 4.119699 6 7 8 9 10 6 H 0.000000 7 H 2.515586 0.000000 8 H 4.303864 4.778773 0.000000 9 C 4.681237 2.867505 4.379686 0.000000 10 C 3.313250 2.186151 3.482857 1.522388 0.000000 11 C 3.860471 3.482865 2.186155 2.417717 1.538273 12 C 5.269382 4.379698 2.867527 2.293278 2.417715 13 O 5.587270 4.065002 4.065005 1.391364 2.389834 14 H 3.334762 2.468544 4.184657 2.126466 1.092723 15 H 4.149425 4.184665 2.468520 3.162471 2.206675 16 O 6.228386 5.516068 3.009949 3.417584 3.589452 17 O 5.232796 3.009911 5.516051 1.194148 2.450739 18 C 3.871047 3.502168 2.196417 3.530619 2.967386 19 H 4.903126 4.196060 2.522700 3.507800 3.368919 20 H 4.119811 4.172966 2.502098 4.604143 3.961180 21 C 3.318329 2.196421 3.502164 2.982390 2.531852 22 H 4.246953 2.522694 4.196108 2.628671 2.780473 23 H 3.319074 2.502107 4.172902 3.980740 3.478622 11 12 13 14 15 11 C 0.000000 12 C 1.522386 0.000000 13 O 2.389834 1.391364 0.000000 14 H 2.206659 3.162433 3.106085 0.000000 15 H 1.092721 2.126467 3.106111 2.389262 0.000000 16 O 2.450738 1.194149 2.255655 4.298883 2.792397 17 O 3.589453 3.417585 2.255655 2.792405 4.298922 18 C 2.531842 2.982394 3.503521 3.977093 3.478071 19 H 2.780398 2.628600 3.097482 4.438818 3.752596 20 H 3.478629 3.980724 4.571940 4.912377 4.307563 21 C 2.967412 3.530675 3.503554 3.478094 3.977106 22 H 3.369018 3.507945 3.097607 3.752673 4.438914 23 H 3.961171 4.604192 4.571993 4.307568 4.912338 16 17 18 19 20 16 O 0.000000 17 O 4.471281 0.000000 18 C 3.523425 4.401850 0.000000 19 H 2.926480 4.368454 1.094705 0.000000 20 H 4.354710 5.422037 1.092462 1.753659 0.000000 21 C 4.401916 3.523405 1.557076 2.204934 2.197145 22 H 4.368604 2.926508 2.204939 2.352722 2.926787 23 H 5.422098 4.354729 2.197137 2.926825 2.333834 21 22 23 21 C 0.000000 22 H 1.094705 0.000000 23 H 1.092461 1.753666 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339039 -0.669358 -0.673403 2 6 0 -2.339060 0.669277 -0.673421 3 6 0 -1.115419 1.298836 -0.037588 4 6 0 -1.115382 -1.298863 -0.037546 5 1 0 -3.145988 -1.276024 -1.074370 6 1 0 -3.146028 1.275909 -1.074400 7 1 0 -1.129436 2.389372 -0.063595 8 1 0 -1.129377 -2.389401 -0.063525 9 6 0 1.451150 1.146656 -0.200768 10 6 0 0.119437 0.769124 -0.834547 11 6 0 0.119464 -0.769149 -0.834533 12 6 0 1.451200 -1.146622 -0.200772 13 8 0 2.151579 0.000032 0.160543 14 1 0 0.098449 1.194596 -1.840817 15 1 0 0.098452 -1.194666 -1.840781 16 8 0 1.874654 -2.235614 0.045754 17 8 0 1.874558 2.235667 0.045749 18 6 0 -1.021425 -0.778532 1.425668 19 1 0 -0.121381 -1.176312 1.905325 20 1 0 -1.873014 -1.166941 1.989056 21 6 0 -1.021483 0.778544 1.425649 22 1 0 -0.121506 1.176410 1.905360 23 1 0 -1.873153 1.166893 1.988957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732576 0.9111601 0.6765532 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.3664050818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000025 -0.002802 0.000023 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755444119 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637724 0.000377561 -0.000437613 2 6 0.000637758 -0.000378111 -0.000435631 3 6 0.000651724 0.001957056 -0.000621125 4 6 0.000654124 -0.001953536 -0.000618195 5 1 -0.000016807 0.000300942 0.000075770 6 1 -0.000016701 -0.000300698 0.000076228 7 1 -0.000162407 -0.001069257 0.000006693 8 1 -0.000162244 0.001068795 0.000005948 9 6 -0.005835844 0.002717148 -0.004165589 10 6 0.001567561 0.000228518 0.001456987 11 6 0.001562431 -0.000228120 0.001454376 12 6 -0.005836471 -0.002717468 -0.004169135 13 8 0.000477674 0.000000814 0.003684779 14 1 -0.000053861 -0.000013455 0.001298455 15 1 -0.000052446 0.000011921 0.001300695 16 8 0.003750635 0.006275986 0.000698973 17 8 0.003751710 -0.006276271 0.000699812 18 6 -0.000636812 -0.001077986 0.000893555 19 1 0.000634697 0.000256471 -0.000309174 20 1 -0.000774527 0.000209958 -0.000740450 21 6 -0.000639534 0.001077487 0.000894836 22 1 0.000635044 -0.000256594 -0.000308266 23 1 -0.000773425 -0.000211160 -0.000741930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006276271 RMS 0.001990859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006914664 RMS 0.000972517 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.96D-04 DEPred=-2.79D-04 R=-7.04D-01 Trust test=-7.04D-01 RLast= 1.88D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00419 0.00617 0.00868 0.01131 0.01258 Eigenvalues --- 0.01720 0.01928 0.01987 0.02630 0.03141 Eigenvalues --- 0.03548 0.03581 0.04158 0.04416 0.04434 Eigenvalues --- 0.04982 0.05063 0.05176 0.05200 0.05512 Eigenvalues --- 0.05702 0.05921 0.07614 0.07829 0.07861 Eigenvalues --- 0.07926 0.08712 0.08793 0.09517 0.10676 Eigenvalues --- 0.12133 0.14106 0.15818 0.16011 0.19151 Eigenvalues --- 0.20026 0.22136 0.24692 0.24956 0.26137 Eigenvalues --- 0.26746 0.27653 0.28337 0.28893 0.29170 Eigenvalues --- 0.29841 0.30787 0.31343 0.31474 0.31508 Eigenvalues --- 0.31564 0.31611 0.31655 0.31714 0.31754 Eigenvalues --- 0.32652 0.34447 0.34454 0.41891 0.44614 Eigenvalues --- 0.50635 0.95448 0.98578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.57712396D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36522 0.63478 Iteration 1 RMS(Cart)= 0.00773354 RMS(Int)= 0.00013248 Iteration 2 RMS(Cart)= 0.00009889 RMS(Int)= 0.00006986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00002 -0.00064 0.00076 0.00014 2.52979 R2 2.86462 -0.00093 0.00127 -0.00217 -0.00089 2.86373 R3 2.05275 0.00021 -0.00009 0.00073 0.00063 2.05339 R4 2.86462 -0.00093 0.00127 -0.00216 -0.00088 2.86373 R5 2.05275 0.00021 -0.00009 0.00073 0.00063 2.05339 R6 2.06157 0.00107 0.00088 0.00298 0.00386 2.06543 R7 2.95221 0.00018 -0.00120 -0.00050 -0.00170 2.95051 R8 2.94008 0.00016 -0.00042 -0.00093 -0.00134 2.93874 R9 2.06157 0.00107 0.00088 0.00298 0.00386 2.06543 R10 2.95223 0.00018 -0.00120 -0.00049 -0.00170 2.95052 R11 2.94007 0.00016 -0.00042 -0.00092 -0.00134 2.93873 R12 2.87690 -0.00056 -0.00444 -0.00034 -0.00478 2.87212 R13 2.62930 0.00131 0.00294 0.00129 0.00423 2.63353 R14 2.25661 0.00691 0.00271 0.00421 0.00693 2.26354 R15 2.90692 0.00092 0.00568 0.00035 0.00602 2.91294 R16 2.06495 0.00120 0.00057 0.00303 0.00361 2.06856 R17 2.87689 -0.00056 -0.00445 -0.00034 -0.00478 2.87211 R18 2.06494 0.00120 0.00057 0.00304 0.00361 2.06855 R19 2.62930 0.00131 0.00294 0.00129 0.00423 2.63352 R20 2.25662 0.00691 0.00271 0.00421 0.00693 2.26354 R21 2.06869 0.00075 0.00053 0.00270 0.00323 2.07192 R22 2.06445 0.00106 0.00041 0.00309 0.00350 2.06795 R23 2.94245 -0.00043 -0.00143 -0.00296 -0.00439 2.93806 R24 2.06869 0.00075 0.00053 0.00270 0.00323 2.07192 R25 2.06445 0.00106 0.00041 0.00309 0.00350 2.06795 A1 1.99906 0.00007 -0.00084 -0.00041 -0.00125 1.99781 A2 2.16333 0.00019 0.00363 0.00087 0.00450 2.16783 A3 2.12065 -0.00026 -0.00277 -0.00045 -0.00322 2.11743 A4 1.99906 0.00007 -0.00083 -0.00041 -0.00125 1.99781 A5 2.16334 0.00019 0.00363 0.00086 0.00449 2.16783 A6 2.12065 -0.00026 -0.00277 -0.00045 -0.00322 2.11743 A7 1.97663 -0.00007 -0.00269 -0.00067 -0.00336 1.97327 A8 1.85798 -0.00001 0.00115 -0.00029 0.00085 1.85883 A9 1.88004 -0.00033 -0.00036 -0.00081 -0.00118 1.87886 A10 1.91446 -0.00017 0.00076 0.00002 0.00078 1.91524 A11 1.93637 0.00005 -0.00088 -0.00030 -0.00118 1.93519 A12 1.89512 0.00056 0.00228 0.00218 0.00446 1.89958 A13 1.97662 -0.00007 -0.00268 -0.00067 -0.00335 1.97327 A14 1.85798 -0.00001 0.00114 -0.00029 0.00084 1.85882 A15 1.88006 -0.00033 -0.00035 -0.00082 -0.00118 1.87888 A16 1.91446 -0.00017 0.00075 0.00002 0.00078 1.91524 A17 1.93638 0.00005 -0.00088 -0.00029 -0.00118 1.93519 A18 1.89511 0.00056 0.00228 0.00219 0.00447 1.89957 A19 1.92208 -0.00174 -0.00218 -0.00299 -0.00490 1.91718 A20 2.24242 0.00127 0.00359 0.00355 0.00752 2.24994 A21 2.11699 0.00058 -0.00051 -0.00087 -0.00099 2.11600 A22 1.97684 -0.00077 0.00078 -0.00133 -0.00053 1.97632 A23 1.91674 -0.00025 -0.00158 -0.00058 -0.00216 1.91458 A24 1.89924 0.00057 0.00249 0.00185 0.00435 1.90359 A25 1.82138 0.00079 0.00098 0.00125 0.00219 1.82357 A26 1.87928 -0.00002 0.00262 -0.00118 0.00145 1.88072 A27 1.97075 -0.00035 -0.00546 -0.00013 -0.00559 1.96517 A28 1.91672 -0.00025 -0.00159 -0.00057 -0.00215 1.91456 A29 1.97686 -0.00077 0.00076 -0.00133 -0.00054 1.97632 A30 1.89921 0.00058 0.00249 0.00186 0.00435 1.90357 A31 1.82138 0.00079 0.00098 0.00125 0.00220 1.82358 A32 1.97078 -0.00035 -0.00546 -0.00014 -0.00559 1.96518 A33 1.87928 -0.00002 0.00263 -0.00119 0.00145 1.88074 A34 1.92208 -0.00174 -0.00218 -0.00299 -0.00490 1.91718 A35 2.24242 0.00127 0.00359 0.00354 0.00752 2.24994 A36 2.11699 0.00058 -0.00051 -0.00087 -0.00099 2.11600 A37 1.93726 0.00194 0.00273 0.00337 0.00598 1.94325 A38 1.91793 -0.00005 0.00022 -0.00048 -0.00026 1.91767 A39 1.89550 0.00020 -0.00003 0.00189 0.00186 1.89736 A40 1.91179 -0.00001 -0.00040 0.00007 -0.00033 1.91147 A41 1.86058 -0.00001 -0.00191 0.00091 -0.00100 1.85958 A42 1.94271 0.00001 0.00025 -0.00084 -0.00059 1.94212 A43 1.93426 -0.00014 0.00184 -0.00147 0.00038 1.93464 A44 1.91180 -0.00001 -0.00040 0.00007 -0.00033 1.91146 A45 1.91796 -0.00005 0.00022 -0.00049 -0.00027 1.91769 A46 1.89547 0.00020 -0.00003 0.00189 0.00186 1.89733 A47 1.94272 0.00001 0.00025 -0.00084 -0.00059 1.94213 A48 1.93425 -0.00014 0.00184 -0.00146 0.00038 1.93463 A49 1.86060 -0.00001 -0.00191 0.00091 -0.00100 1.85959 D1 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D2 -3.12352 0.00000 -0.00134 -0.00044 -0.00178 -3.12530 D3 3.12353 0.00000 0.00132 0.00044 0.00176 3.12529 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12503 -0.00001 -0.00180 -0.00062 -0.00242 -3.12745 D6 -1.01987 -0.00028 -0.00171 -0.00119 -0.00290 -1.02277 D7 1.01007 0.00021 0.00133 0.00080 0.00212 1.01219 D8 0.03415 -0.00002 -0.00316 -0.00107 -0.00423 0.02992 D9 2.13930 -0.00029 -0.00307 -0.00163 -0.00470 2.13460 D10 -2.11395 0.00020 -0.00003 0.00035 0.00032 -2.11363 D11 3.12502 0.00001 0.00181 0.00063 0.00244 3.12747 D12 1.01986 0.00028 0.00171 0.00120 0.00291 1.02277 D13 -1.01008 -0.00021 -0.00133 -0.00078 -0.00211 -1.01219 D14 -0.03415 0.00002 0.00316 0.00107 0.00423 -0.02992 D15 -2.13931 0.00029 0.00306 0.00164 0.00470 -2.13461 D16 2.11393 -0.00020 0.00002 -0.00034 -0.00032 2.11361 D17 -2.99673 -0.00042 -0.00187 -0.00141 -0.00326 -2.99999 D18 -0.96825 -0.00007 -0.00122 -0.00104 -0.00226 -0.97050 D19 1.19706 -0.00029 -0.00741 -0.00035 -0.00776 1.18930 D20 1.14177 -0.00022 0.00024 -0.00043 -0.00017 1.14160 D21 -3.11293 0.00013 0.00089 -0.00006 0.00083 -3.11210 D22 -0.94763 -0.00009 -0.00530 0.00063 -0.00467 -0.95229 D23 -0.97692 -0.00053 -0.00057 -0.00144 -0.00200 -0.97891 D24 1.05157 -0.00018 0.00008 -0.00107 -0.00099 1.05057 D25 -3.06631 -0.00040 -0.00611 -0.00038 -0.00649 -3.07281 D26 0.95702 0.00013 0.00155 0.00099 0.00254 0.95956 D27 3.09644 0.00010 0.00175 -0.00033 0.00141 3.09785 D28 -1.15766 0.00018 -0.00044 0.00156 0.00112 -1.15654 D29 3.12954 -0.00015 -0.00263 -0.00060 -0.00322 3.12631 D30 -1.01423 -0.00018 -0.00243 -0.00192 -0.00435 -1.01858 D31 1.01486 -0.00011 -0.00462 -0.00003 -0.00464 1.01022 D32 -1.04846 0.00003 -0.00077 0.00065 -0.00011 -1.04858 D33 1.09095 0.00000 -0.00057 -0.00068 -0.00124 1.08971 D34 3.12005 0.00007 -0.00276 0.00122 -0.00153 3.11851 D35 0.96826 0.00007 0.00129 0.00104 0.00233 0.97058 D36 2.99674 0.00042 0.00194 0.00141 0.00333 3.00007 D37 -1.19705 0.00029 0.00749 0.00034 0.00783 -1.18922 D38 3.11293 -0.00013 -0.00082 0.00006 -0.00077 3.11217 D39 -1.14177 0.00022 -0.00018 0.00043 0.00024 -1.14154 D40 0.94762 0.00009 0.00537 -0.00064 0.00474 0.95236 D41 -1.05158 0.00018 -0.00002 0.00108 0.00106 -1.05051 D42 0.97691 0.00053 0.00063 0.00145 0.00206 0.97897 D43 3.06630 0.00041 0.00618 0.00038 0.00657 3.07287 D44 -3.09635 -0.00010 -0.00169 0.00030 -0.00139 -3.09774 D45 1.15775 -0.00018 0.00049 -0.00160 -0.00110 1.15665 D46 -0.95695 -0.00013 -0.00150 -0.00102 -0.00252 -0.95947 D47 1.01431 0.00018 0.00247 0.00189 0.00436 1.01867 D48 -1.01477 0.00011 0.00466 -0.00001 0.00465 -1.01012 D49 -3.12948 0.00015 0.00267 0.00058 0.00324 -3.12624 D50 -1.09086 0.00000 0.00062 0.00064 0.00125 -1.08961 D51 -3.11995 -0.00008 0.00281 -0.00126 0.00154 -3.11841 D52 1.04853 -0.00003 0.00081 -0.00068 0.00013 1.04866 D53 2.06474 0.00063 0.01615 -0.00229 0.01385 2.07859 D54 -0.01933 0.00085 0.01703 -0.00167 0.01535 -0.00398 D55 -2.11766 0.00086 0.02158 -0.00161 0.01997 -2.09770 D56 -1.01402 -0.00143 -0.04017 0.00350 -0.03669 -1.05071 D57 -3.09810 -0.00121 -0.03929 0.00412 -0.03518 -3.13328 D58 1.08675 -0.00120 -0.03475 0.00419 -0.03056 1.05619 D59 0.03309 -0.00142 -0.02912 0.00293 -0.02619 0.00690 D60 3.11713 0.00051 0.02240 -0.00218 0.02017 3.13730 D61 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00005 D62 -2.12429 0.00059 -0.00069 0.00115 0.00045 -2.12384 D63 2.12304 0.00032 -0.00170 0.00189 0.00018 2.12323 D64 2.12426 -0.00059 0.00061 -0.00115 -0.00053 2.12373 D65 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00005 D66 -2.03587 -0.00027 -0.00104 0.00074 -0.00030 -2.03617 D67 -2.12309 -0.00032 0.00159 -0.00187 -0.00027 -2.12336 D68 2.03582 0.00027 0.00095 -0.00072 0.00022 2.03604 D69 -0.00004 0.00000 -0.00006 0.00002 -0.00004 -0.00008 D70 -2.06470 -0.00064 -0.01609 0.00228 -0.01379 -2.07849 D71 1.01404 0.00143 0.04029 -0.00356 0.03674 1.05078 D72 0.01936 -0.00085 -0.01698 0.00167 -0.01529 0.00407 D73 3.09810 0.00121 0.03939 -0.00417 0.03524 3.13334 D74 2.11773 -0.00086 -0.02151 0.00159 -0.01991 2.09782 D75 -1.08672 0.00120 0.03487 -0.00425 0.03062 -1.05610 D76 -0.03310 0.00142 0.02910 -0.00293 0.02617 -0.00693 D77 -3.11712 -0.00051 -0.02246 0.00223 -0.02019 -3.13731 D78 -0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00006 D79 -2.12465 0.00007 -0.00021 0.00114 0.00093 -2.12372 D80 2.09103 0.00016 0.00082 0.00149 0.00232 2.09335 D81 2.12454 -0.00007 0.00013 -0.00109 -0.00096 2.12357 D82 -0.00007 0.00000 -0.00004 0.00003 -0.00001 -0.00008 D83 -2.06758 0.00010 0.00100 0.00038 0.00138 -2.06620 D84 -2.09116 -0.00016 -0.00090 -0.00145 -0.00235 -2.09351 D85 2.06742 -0.00010 -0.00107 -0.00033 -0.00140 2.06602 D86 -0.00008 0.00000 -0.00004 0.00003 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.006915 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.040051 0.001800 NO RMS Displacement 0.007722 0.001200 NO Predicted change in Energy=-3.427252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408415 0.669246 0.661896 2 6 0 -2.408298 -0.669460 0.662210 3 6 0 -1.182910 -1.297121 0.028986 4 6 0 -1.183124 1.296818 0.028394 5 1 0 -3.213382 1.280151 1.061315 6 1 0 -3.213161 -1.280317 1.061914 7 1 0 -1.200080 -2.389674 0.054159 8 1 0 -1.200474 2.389380 0.053068 9 6 0 1.380039 -1.150699 0.201945 10 6 0 0.049366 -0.770595 0.830275 11 6 0 0.049219 0.770866 0.829967 12 6 0 1.379847 1.150979 0.201556 13 8 0 2.088352 0.000143 -0.138620 14 1 0 0.025068 -1.190982 1.840673 15 1 0 0.024761 1.191669 1.840186 16 8 0 1.824406 2.241531 -0.017133 17 8 0 1.824778 -2.241248 -0.016388 18 6 0 -1.089824 0.776900 -1.434255 19 1 0 -0.187968 1.174672 -1.914421 20 1 0 -1.941709 1.166162 -2.000193 21 6 0 -1.089751 -0.777854 -1.433907 22 1 0 -0.187901 -1.175760 -1.913971 23 1 0 -1.941655 -1.167443 -1.999591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338707 0.000000 3 C 2.401882 1.515423 0.000000 4 C 1.515423 2.401879 2.593939 0.000000 5 H 1.086606 2.146725 3.439601 2.277970 0.000000 6 H 2.146725 1.086607 2.277969 3.439599 2.560469 7 H 3.344609 2.188299 1.092977 3.686621 4.305272 8 H 2.188298 3.344607 3.686621 1.092978 2.509730 9 C 4.228018 3.846419 2.572948 3.548277 5.267549 10 C 2.853451 2.465479 1.561345 2.536975 3.860630 11 C 2.465469 2.853431 2.536983 1.561350 3.310205 12 C 3.846414 4.228031 3.548337 2.572951 4.674786 13 O 4.616214 4.616228 3.523087 3.523041 5.584501 14 H 3.282043 2.753549 2.180065 3.306544 4.147464 15 H 2.753477 3.281952 3.306507 2.180053 3.331672 16 O 4.566173 5.181811 4.644150 3.152744 5.240860 17 O 5.181792 4.566174 3.152717 4.644071 6.240573 18 C 2.478733 2.868013 2.539942 1.555108 3.315211 19 H 3.438495 3.869072 3.297955 2.186273 4.244910 20 H 2.747991 3.267355 3.280413 2.169721 3.317074 21 C 2.867989 2.478714 1.555112 2.539942 3.869280 22 H 3.869085 3.438490 2.186288 3.298014 4.902792 23 H 3.267232 2.747896 2.169709 3.280347 4.120334 6 7 8 9 10 6 H 0.000000 7 H 2.509729 0.000000 8 H 4.305270 4.779053 0.000000 9 C 4.674809 2.865992 4.383306 0.000000 10 C 3.310220 2.187438 3.485913 1.519858 0.000000 11 C 3.860605 3.485919 2.187440 2.420312 1.541461 12 C 5.267556 4.383374 2.865962 2.301679 2.420313 13 O 5.584524 4.069665 4.069592 1.393603 2.385426 14 H 3.331753 2.475778 4.185269 2.126734 1.094632 15 H 4.147356 4.185229 2.475783 3.163432 2.207036 16 O 6.240580 5.531786 3.029306 3.428218 3.597467 17 O 5.240893 3.029319 5.531699 1.197814 2.455961 18 C 3.869310 3.500675 2.196466 3.534546 2.969948 19 H 4.902789 4.195741 2.524222 3.513546 3.372499 20 H 4.120480 4.173050 2.502313 4.609910 3.965723 21 C 3.315187 2.196469 3.500674 2.985781 2.534593 22 H 4.244882 2.524208 4.195804 2.633659 2.784123 23 H 3.316969 2.502333 4.172978 3.985059 3.482786 11 12 13 14 15 11 C 0.000000 12 C 1.519855 0.000000 13 O 2.385422 1.393601 0.000000 14 H 2.207024 3.163371 3.097340 0.000000 15 H 1.094630 2.126740 3.097388 2.382652 0.000000 16 O 2.455957 1.197815 2.260142 4.297814 2.791158 17 O 3.597466 3.428217 2.260143 2.791180 4.297889 18 C 2.534592 2.985814 3.518925 3.980037 3.483719 19 H 2.784059 2.633622 3.116830 4.443246 3.760667 20 H 3.482795 3.985055 4.589821 4.916970 4.314646 21 C 2.970002 3.534692 3.519004 3.483730 3.980056 22 H 3.372651 3.513830 3.117042 3.760709 4.443382 23 H 3.965731 4.610044 4.589927 4.314647 4.916919 16 17 18 19 20 16 O 0.000000 17 O 4.482779 0.000000 18 C 3.556138 4.428823 0.000000 19 H 2.964379 4.395702 1.096415 0.000000 20 H 4.390054 5.452738 1.094312 1.755858 0.000000 21 C 4.429023 3.556032 1.554754 2.203739 2.196750 22 H 4.396050 2.964281 2.203742 2.350433 2.927094 23 H 5.452932 4.390008 2.196746 2.927145 2.333606 21 22 23 21 C 0.000000 22 H 1.096415 0.000000 23 H 1.094312 1.755863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335761 -0.669478 -0.684718 2 6 0 -2.335813 0.669228 -0.684812 3 6 0 -1.117205 1.296939 -0.038685 4 6 0 -1.117094 -1.297000 -0.038520 5 1 0 -3.136423 -1.280419 -1.092647 6 1 0 -3.136524 1.280049 -1.092825 7 1 0 -1.134250 2.389494 -0.063857 8 1 0 -1.134044 -2.389560 -0.063553 9 6 0 1.447434 1.150869 -0.184812 10 6 0 0.123464 0.770701 -0.827108 11 6 0 0.123510 -0.770760 -0.827055 12 6 0 1.447532 -1.150809 -0.184802 13 8 0 2.152288 0.000061 0.162964 14 1 0 0.109697 1.191252 -1.837636 15 1 0 0.109690 -1.191400 -1.837543 16 8 0 1.889916 -2.241340 0.038352 17 8 0 1.889722 2.241439 0.038346 18 6 0 -1.039186 -0.777312 1.425111 19 1 0 -0.142358 -1.175050 1.914633 20 1 0 -1.896902 -1.166775 1.982032 21 6 0 -1.039308 0.777442 1.425019 22 1 0 -0.142587 1.175383 1.914568 23 1 0 -1.897141 1.166830 1.981813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703593 0.9074032 0.6735749 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4263181387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000013 0.001926 -0.000010 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755779175 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173092 0.000328611 -0.000077012 2 6 0.000172952 -0.000329133 -0.000075969 3 6 -0.000432273 -0.000243485 -0.000064887 4 6 -0.000431141 0.000244630 -0.000063027 5 1 -0.000078070 -0.000185654 0.000039832 6 1 -0.000078148 0.000185769 0.000039729 7 1 0.000082318 0.000168374 0.000006133 8 1 0.000082358 -0.000168531 0.000006381 9 6 0.000836973 -0.000171957 -0.000631834 10 6 -0.000007711 0.000847823 0.000542031 11 6 -0.000010447 -0.000847291 0.000540722 12 6 0.000835690 0.000173245 -0.000634658 13 8 -0.000667277 -0.000000691 0.000490037 14 1 0.000040243 -0.000082679 -0.000188314 15 1 0.000041434 0.000081844 -0.000187284 16 8 -0.000296588 -0.000153054 0.000229949 17 8 -0.000297071 0.000152663 0.000229198 18 6 0.000029205 0.000322896 -0.000253041 19 1 -0.000149026 -0.000036336 0.000063001 20 1 0.000136805 -0.000066772 0.000089033 21 6 0.000027720 -0.000323182 -0.000251579 22 1 -0.000148567 0.000036261 0.000063549 23 1 0.000137529 0.000066649 0.000088010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847823 RMS 0.000313516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450217 RMS 0.000112799 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.35D-04 DEPred=-3.43D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2426D-01 3.3215D-01 Trust test= 9.78D-01 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00419 0.00617 0.00858 0.01132 0.01265 Eigenvalues --- 0.01721 0.01935 0.02000 0.02725 0.03137 Eigenvalues --- 0.03552 0.03794 0.04170 0.04426 0.04438 Eigenvalues --- 0.04984 0.05063 0.05190 0.05234 0.05508 Eigenvalues --- 0.05693 0.06118 0.07608 0.07828 0.07852 Eigenvalues --- 0.07917 0.08721 0.08814 0.09518 0.10641 Eigenvalues --- 0.12138 0.15421 0.15823 0.16009 0.19144 Eigenvalues --- 0.21774 0.23627 0.24700 0.24998 0.26166 Eigenvalues --- 0.26742 0.27536 0.28886 0.28902 0.29564 Eigenvalues --- 0.29850 0.31222 0.31299 0.31474 0.31564 Eigenvalues --- 0.31582 0.31655 0.31686 0.31723 0.31754 Eigenvalues --- 0.32219 0.34447 0.34459 0.41973 0.44630 Eigenvalues --- 0.50556 0.95448 0.99032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.28332533D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88132 0.04396 0.07471 Iteration 1 RMS(Cart)= 0.00061969 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52979 0.00005 -0.00009 0.00029 0.00020 2.52999 R2 2.86373 -0.00013 0.00026 -0.00086 -0.00060 2.86313 R3 2.05339 -0.00003 -0.00009 0.00003 -0.00005 2.05334 R4 2.86373 -0.00013 0.00025 -0.00086 -0.00060 2.86313 R5 2.05339 -0.00003 -0.00009 0.00003 -0.00005 2.05334 R6 2.06543 -0.00017 -0.00035 -0.00016 -0.00051 2.06492 R7 2.95051 0.00036 0.00006 0.00117 0.00124 2.95175 R8 2.93874 0.00008 0.00011 0.00024 0.00035 2.93909 R9 2.06543 -0.00017 -0.00035 -0.00016 -0.00051 2.06492 R10 2.95052 0.00036 0.00006 0.00117 0.00123 2.95176 R11 2.93873 0.00008 0.00011 0.00025 0.00036 2.93908 R12 2.87212 0.00027 0.00004 0.00133 0.00137 2.87349 R13 2.63353 -0.00030 -0.00016 -0.00080 -0.00095 2.63258 R14 2.26354 -0.00029 -0.00050 0.00002 -0.00049 2.26305 R15 2.91294 -0.00045 -0.00005 -0.00236 -0.00240 2.91053 R16 2.06856 -0.00014 -0.00036 -0.00003 -0.00039 2.06816 R17 2.87211 0.00027 0.00004 0.00133 0.00137 2.87348 R18 2.06855 -0.00014 -0.00036 -0.00003 -0.00039 2.06816 R19 2.63352 -0.00030 -0.00016 -0.00079 -0.00095 2.63258 R20 2.26354 -0.00029 -0.00050 0.00002 -0.00049 2.26305 R21 2.07192 -0.00016 -0.00032 -0.00015 -0.00047 2.07146 R22 2.06795 -0.00018 -0.00037 -0.00010 -0.00047 2.06748 R23 2.93806 0.00018 0.00035 0.00047 0.00082 2.93888 R24 2.07192 -0.00016 -0.00032 -0.00015 -0.00047 2.07146 R25 2.06795 -0.00018 -0.00037 -0.00010 -0.00047 2.06748 A1 1.99781 0.00001 0.00005 0.00010 0.00015 1.99796 A2 2.16783 -0.00021 -0.00011 -0.00155 -0.00166 2.16617 A3 2.11743 0.00020 0.00006 0.00145 0.00151 2.11894 A4 1.99781 0.00001 0.00005 0.00010 0.00015 1.99796 A5 2.16783 -0.00021 -0.00011 -0.00155 -0.00166 2.16617 A6 2.11743 0.00020 0.00006 0.00145 0.00151 2.11894 A7 1.97327 0.00003 0.00008 0.00075 0.00083 1.97410 A8 1.85883 -0.00005 0.00003 -0.00036 -0.00033 1.85851 A9 1.87886 0.00003 0.00010 -0.00004 0.00006 1.87892 A10 1.91524 -0.00001 0.00000 -0.00055 -0.00056 1.91468 A11 1.93519 -0.00003 0.00004 0.00010 0.00013 1.93533 A12 1.89958 0.00002 -0.00026 0.00008 -0.00018 1.89940 A13 1.97327 0.00003 0.00008 0.00075 0.00083 1.97410 A14 1.85882 -0.00005 0.00003 -0.00035 -0.00032 1.85850 A15 1.87888 0.00003 0.00010 -0.00005 0.00005 1.87893 A16 1.91524 -0.00001 0.00000 -0.00055 -0.00056 1.91468 A17 1.93519 -0.00003 0.00004 0.00010 0.00013 1.93533 A18 1.89957 0.00002 -0.00026 0.00008 -0.00018 1.89939 A19 1.91718 -0.00014 0.00032 -0.00076 -0.00041 1.91676 A20 2.24994 -0.00023 -0.00047 -0.00068 -0.00111 2.24883 A21 2.11600 0.00038 0.00006 0.00145 0.00154 2.11755 A22 1.97632 -0.00004 0.00015 -0.00075 -0.00059 1.97573 A23 1.91458 0.00003 0.00007 0.00030 0.00037 1.91494 A24 1.90359 -0.00003 -0.00022 -0.00032 -0.00055 1.90304 A25 1.82357 0.00003 -0.00015 0.00031 0.00016 1.82374 A26 1.88072 -0.00003 0.00014 -0.00125 -0.00111 1.87961 A27 1.96517 0.00004 0.00002 0.00174 0.00176 1.96693 A28 1.91456 0.00003 0.00007 0.00031 0.00037 1.91494 A29 1.97632 -0.00004 0.00015 -0.00075 -0.00059 1.97572 A30 1.90357 -0.00003 -0.00022 -0.00031 -0.00053 1.90303 A31 1.82358 0.00003 -0.00015 0.00031 0.00016 1.82374 A32 1.96518 0.00004 0.00002 0.00173 0.00175 1.96694 A33 1.88074 -0.00003 0.00014 -0.00125 -0.00111 1.87962 A34 1.91718 -0.00015 0.00032 -0.00076 -0.00041 1.91676 A35 2.24994 -0.00023 -0.00047 -0.00067 -0.00111 2.24883 A36 2.11600 0.00038 0.00006 0.00145 0.00154 2.11755 A37 1.94325 0.00023 -0.00039 0.00091 0.00051 1.94376 A38 1.91767 0.00001 0.00006 -0.00005 0.00000 1.91768 A39 1.89736 0.00001 -0.00022 0.00030 0.00007 1.89743 A40 1.91147 -0.00005 -0.00001 -0.00010 -0.00010 1.91136 A41 1.85958 -0.00001 -0.00011 0.00036 0.00026 1.85984 A42 1.94212 0.00001 0.00010 0.00004 0.00014 1.94226 A43 1.93464 0.00002 0.00017 -0.00053 -0.00035 1.93428 A44 1.91146 -0.00005 -0.00001 -0.00009 -0.00010 1.91136 A45 1.91769 0.00001 0.00006 -0.00006 0.00000 1.91769 A46 1.89733 0.00001 -0.00022 0.00030 0.00008 1.89741 A47 1.94213 0.00001 0.00010 0.00003 0.00013 1.94226 A48 1.93463 0.00002 0.00017 -0.00052 -0.00035 1.93428 A49 1.85959 -0.00001 -0.00011 0.00036 0.00025 1.85984 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.12530 -0.00002 0.00005 -0.00011 -0.00006 -3.12536 D3 3.12529 0.00002 -0.00005 0.00012 0.00007 3.12536 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12745 0.00004 0.00008 0.00066 0.00074 -3.12671 D6 -1.02277 0.00001 0.00014 0.00019 0.00033 -1.02244 D7 1.01219 0.00003 -0.00010 0.00009 -0.00001 1.01218 D8 0.02992 0.00002 0.00013 0.00058 0.00071 0.03063 D9 2.13460 -0.00001 0.00020 0.00011 0.00031 2.13491 D10 -2.11363 0.00001 -0.00004 0.00001 -0.00003 -2.11366 D11 3.12747 -0.00004 -0.00008 -0.00067 -0.00075 3.12672 D12 1.02277 -0.00001 -0.00014 -0.00019 -0.00033 1.02243 D13 -1.01219 -0.00003 0.00009 -0.00009 0.00000 -1.01219 D14 -0.02992 -0.00002 -0.00013 -0.00058 -0.00071 -0.03063 D15 -2.13461 0.00001 -0.00020 -0.00010 -0.00030 -2.13491 D16 2.11361 -0.00001 0.00004 0.00000 0.00004 2.11365 D17 -2.99999 -0.00004 0.00017 -0.00008 0.00009 -2.99990 D18 -0.97050 0.00000 0.00012 0.00005 0.00018 -0.97033 D19 1.18930 0.00005 0.00005 0.00220 0.00225 1.19155 D20 1.14160 -0.00004 0.00005 -0.00044 -0.00039 1.14121 D21 -3.11210 0.00000 0.00001 -0.00031 -0.00030 -3.11240 D22 -0.95229 0.00005 -0.00007 0.00184 0.00177 -0.95052 D23 -0.97891 -0.00001 0.00017 -0.00027 -0.00010 -0.97901 D24 1.05057 0.00002 0.00013 -0.00014 -0.00001 1.05056 D25 -3.07281 0.00007 0.00005 0.00201 0.00207 -3.07074 D26 0.95956 0.00000 -0.00012 -0.00006 -0.00018 0.95938 D27 3.09785 -0.00001 0.00004 -0.00012 -0.00008 3.09777 D28 -1.15654 -0.00001 -0.00018 0.00045 0.00027 -1.15627 D29 3.12631 0.00004 0.00007 0.00091 0.00098 3.12730 D30 -1.01858 0.00003 0.00023 0.00085 0.00108 -1.01750 D31 1.01022 0.00003 0.00001 0.00142 0.00143 1.01165 D32 -1.04858 0.00003 -0.00008 0.00034 0.00026 -1.04831 D33 1.08971 0.00002 0.00008 0.00028 0.00036 1.09007 D34 3.11851 0.00002 -0.00014 0.00085 0.00071 3.11922 D35 0.97058 0.00000 -0.00012 -0.00011 -0.00023 0.97035 D36 3.00007 0.00004 -0.00017 0.00002 -0.00015 2.99992 D37 -1.18922 -0.00005 -0.00005 -0.00226 -0.00231 -1.19153 D38 3.11217 0.00000 -0.00001 0.00026 0.00026 3.11242 D39 -1.14154 0.00004 -0.00005 0.00039 0.00034 -1.14119 D40 0.95236 -0.00005 0.00007 -0.00189 -0.00182 0.95054 D41 -1.05051 -0.00002 -0.00013 0.00009 -0.00004 -1.05055 D42 0.97897 0.00001 -0.00017 0.00022 0.00005 0.97902 D43 3.07287 -0.00007 -0.00005 -0.00206 -0.00211 3.07076 D44 -3.09774 0.00001 -0.00003 0.00007 0.00003 -3.09771 D45 1.15665 0.00001 0.00019 -0.00051 -0.00032 1.15633 D46 -0.95947 0.00000 0.00012 0.00001 0.00014 -0.95934 D47 1.01867 -0.00003 -0.00023 -0.00090 -0.00112 1.01755 D48 -1.01012 -0.00003 0.00000 -0.00147 -0.00147 -1.01160 D49 -3.12624 -0.00004 -0.00007 -0.00095 -0.00102 -3.12726 D50 -1.08961 -0.00002 -0.00008 -0.00033 -0.00040 -1.09002 D51 -3.11841 -0.00002 0.00015 -0.00090 -0.00075 -3.11916 D52 1.04866 -0.00003 0.00008 -0.00038 -0.00030 1.04836 D53 2.07859 0.00007 0.00026 0.00120 0.00146 2.08005 D54 -0.00398 0.00003 0.00018 0.00104 0.00123 -0.00276 D55 -2.09770 -0.00001 0.00017 -0.00053 -0.00036 -2.09806 D56 -1.05071 0.00000 -0.00037 -0.00011 -0.00049 -1.05119 D57 -3.13328 -0.00004 -0.00045 -0.00028 -0.00072 -3.13400 D58 1.05619 -0.00008 -0.00046 -0.00184 -0.00230 1.05389 D59 0.00690 -0.00006 -0.00032 -0.00183 -0.00215 0.00475 D60 3.13730 0.00001 0.00024 -0.00065 -0.00039 3.13691 D61 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D62 -2.12384 0.00001 -0.00013 0.00058 0.00045 -2.12339 D63 2.12323 0.00001 -0.00022 0.00103 0.00081 2.12403 D64 2.12373 -0.00001 0.00013 -0.00051 -0.00037 2.12336 D65 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D66 -2.03617 0.00000 -0.00009 0.00048 0.00040 -2.03577 D67 -2.12336 -0.00001 0.00022 -0.00094 -0.00072 -2.12408 D68 2.03604 0.00000 0.00009 -0.00039 -0.00031 2.03573 D69 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D70 -2.07849 -0.00007 -0.00026 -0.00128 -0.00153 -2.08002 D71 1.05078 0.00000 0.00038 0.00012 0.00049 1.05128 D72 0.00407 -0.00003 -0.00018 -0.00111 -0.00130 0.00278 D73 3.13334 0.00004 0.00045 0.00028 0.00073 3.13408 D74 2.09782 0.00001 -0.00017 0.00045 0.00028 2.09809 D75 -1.05610 0.00008 0.00047 0.00184 0.00230 -1.05379 D76 -0.00693 0.00006 0.00032 0.00186 0.00218 -0.00476 D77 -3.13731 -0.00001 -0.00025 0.00060 0.00035 -3.13697 D78 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D79 -2.12372 0.00001 -0.00013 0.00015 0.00002 -2.12371 D80 2.09335 0.00000 -0.00018 0.00002 -0.00016 2.09319 D81 2.12357 -0.00001 0.00013 -0.00008 0.00005 2.12363 D82 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00005 D83 -2.06620 -0.00001 -0.00005 -0.00009 -0.00014 -2.06634 D84 -2.09351 0.00000 0.00017 0.00006 0.00023 -2.09328 D85 2.06602 0.00001 0.00004 0.00018 0.00022 2.06624 D86 -0.00010 0.00000 0.00000 0.00005 0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-5.220607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408348 0.669294 0.661667 2 6 0 -2.408232 -0.669520 0.661964 3 6 0 -1.183172 -1.297246 0.028935 4 6 0 -1.183395 1.296951 0.028362 5 1 0 -3.214182 1.278687 1.061573 6 1 0 -3.213960 -1.278875 1.062140 7 1 0 -1.199329 -2.389537 0.054409 8 1 0 -1.199741 2.389251 0.053355 9 6 0 1.380439 -1.150503 0.201496 10 6 0 0.049401 -0.769958 0.830541 11 6 0 0.049263 0.770230 0.830216 12 6 0 1.380239 1.150749 0.201027 13 8 0 2.088819 0.000116 -0.137621 14 1 0 0.025811 -1.192032 1.840027 15 1 0 0.025569 1.192735 1.839519 16 8 0 1.823661 2.241695 -0.016589 17 8 0 1.824026 -2.241459 -0.015729 18 6 0 -1.089929 0.777134 -1.434512 19 1 0 -0.188297 1.174977 -1.914476 20 1 0 -1.941802 1.165930 -2.000309 21 6 0 -1.089822 -0.778056 -1.434172 22 1 0 -0.188160 -1.175989 -1.914004 23 1 0 -1.941674 -1.167213 -1.999754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338814 0.000000 3 C 2.401809 1.515104 0.000000 4 C 1.515103 2.401809 2.594198 0.000000 5 H 1.086579 2.145869 3.439008 2.278586 0.000000 6 H 2.145869 1.086579 2.278586 3.439008 2.557562 7 H 3.344688 2.188385 1.092708 3.686615 4.304635 8 H 2.188384 3.344687 3.686616 1.092708 2.511539 9 C 4.228277 3.846739 2.573599 3.548698 5.267944 10 C 2.853155 2.465454 1.561998 2.536807 3.860219 11 C 2.465451 2.853151 2.536810 1.562003 3.310911 12 C 3.846736 4.228280 3.548714 2.573598 4.676068 13 O 4.616402 4.616407 3.523750 3.523736 5.585215 14 H 3.283016 2.754163 2.180083 3.307468 4.148252 15 H 2.754138 3.282988 3.307457 2.180079 3.332953 16 O 4.565345 5.181170 4.644052 3.152293 5.241152 17 O 5.181152 4.565333 3.152265 4.644015 6.239836 18 C 2.478674 2.868090 2.540359 1.555296 3.315787 19 H 3.438147 3.868892 3.298259 2.186257 4.245422 20 H 2.747804 3.267129 3.280334 2.169758 3.317647 21 C 2.868079 2.478664 1.555299 2.540358 3.869346 22 H 3.868899 3.438145 2.186267 3.298289 4.902683 23 H 3.267063 2.747748 2.169750 3.280297 4.119882 6 7 8 9 10 6 H 0.000000 7 H 2.511540 0.000000 8 H 4.304634 4.778789 0.000000 9 C 4.676077 2.865667 4.382823 0.000000 10 C 3.310915 2.187406 3.484964 1.520584 0.000000 11 C 3.860214 3.484967 2.187408 2.420028 1.540188 12 C 5.267946 4.382841 2.865657 2.301252 2.420028 13 O 5.585222 4.069304 4.069283 1.393099 2.385284 14 H 3.332981 2.474555 4.185661 2.126388 1.094424 15 H 4.148219 4.185650 2.474554 3.163788 2.206981 16 O 6.239848 5.530988 3.027809 3.427975 3.596621 17 O 5.241152 3.027792 5.530951 1.197557 2.455765 18 C 3.869361 3.500951 2.196527 3.534830 2.970190 19 H 4.902680 4.195766 2.523855 3.513705 3.372594 20 H 4.119958 4.173066 2.502939 4.609891 3.965635 21 C 3.315774 2.196528 3.500951 2.986021 2.535118 22 H 4.245408 2.523849 4.195799 2.633722 2.784568 23 H 3.317586 2.502945 4.173027 3.985250 3.483211 11 12 13 14 15 11 C 0.000000 12 C 1.520582 0.000000 13 O 2.385282 1.393099 0.000000 14 H 2.206975 3.163767 3.096500 0.000000 15 H 1.094423 2.126393 3.096518 2.384767 0.000000 16 O 2.455763 1.197557 2.260450 4.297647 2.789012 17 O 3.596621 3.427974 2.260450 2.789033 4.297683 18 C 2.535113 2.986018 3.519959 3.980589 3.483724 19 H 2.784527 2.633675 3.118135 4.443519 3.760124 20 H 3.483215 3.985230 4.590711 4.917282 4.314573 21 C 2.970213 3.534879 3.519994 3.483733 3.980599 22 H 3.372667 3.513821 3.118235 3.760158 4.443586 23 H 3.965634 4.609934 4.590759 4.314572 4.917257 16 17 18 19 20 16 O 0.000000 17 O 4.483154 0.000000 18 C 3.555904 4.428993 0.000000 19 H 2.964429 4.396216 1.096168 0.000000 20 H 4.389889 5.452552 1.094064 1.755628 0.000000 21 C 4.429089 3.555846 1.555190 2.204037 2.196694 22 H 4.396381 2.964383 2.204039 2.350965 2.926994 23 H 5.452646 4.389859 2.196692 2.927022 2.333143 21 22 23 21 C 0.000000 22 H 1.096168 0.000000 23 H 1.094064 1.755632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335492 -0.669463 -0.684967 2 6 0 -2.335516 0.669351 -0.685006 3 6 0 -1.117371 1.297083 -0.038776 4 6 0 -1.117323 -1.297114 -0.038704 5 1 0 -3.136933 -1.278863 -1.093595 6 1 0 -3.136979 1.278699 -1.093669 7 1 0 -1.133372 2.389378 -0.064211 8 1 0 -1.133284 -2.389411 -0.064081 9 6 0 1.447956 1.150642 -0.183908 10 6 0 0.123770 0.770079 -0.827241 11 6 0 0.123794 -0.770109 -0.827214 12 6 0 1.447997 -1.150610 -0.183883 13 8 0 2.152787 0.000032 0.162554 14 1 0 0.110944 1.192346 -1.836840 15 1 0 0.110952 -1.192421 -1.836793 16 8 0 1.889180 -2.241552 0.038258 17 8 0 1.889075 2.241603 0.038264 18 6 0 -1.039580 -0.777570 1.425186 19 1 0 -0.143096 -1.175411 1.914700 20 1 0 -1.897421 -1.166565 1.981755 21 6 0 -1.039637 0.777620 1.425147 22 1 0 -0.143206 1.175554 1.914681 23 1 0 -1.897537 1.166578 1.981650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703172 0.9074067 0.6735779 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4332860567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000066 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785139 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047146 0.000134719 -0.000032256 2 6 0.000047471 -0.000134842 -0.000031362 3 6 -0.000166504 0.000003435 -0.000043921 4 6 -0.000165729 -0.000003209 -0.000042000 5 1 -0.000017203 -0.000045350 0.000012368 6 1 -0.000017136 0.000045405 0.000012390 7 1 0.000022580 0.000003906 0.000002000 8 1 0.000022643 -0.000003998 0.000002013 9 6 0.000057084 0.000076377 -0.000039220 10 6 0.000076938 0.000227316 0.000109120 11 6 0.000073353 -0.000227019 0.000105692 12 6 0.000061068 -0.000075363 -0.000031979 13 8 -0.000144490 -0.000000260 0.000069432 14 1 -0.000000163 -0.000023126 -0.000019631 15 1 0.000001120 0.000022955 -0.000019472 16 8 0.000039185 0.000114818 -0.000014862 17 8 0.000040684 -0.000115317 -0.000012010 18 6 0.000006267 0.000043824 -0.000014592 19 1 -0.000020616 0.000006620 -0.000008626 20 1 0.000025292 0.000008853 0.000009695 21 6 0.000005537 -0.000044114 -0.000013541 22 1 -0.000020347 -0.000006742 -0.000008208 23 1 0.000025821 -0.000008886 0.000008971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227316 RMS 0.000069268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134562 RMS 0.000028158 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.96D-06 DEPred=-5.22D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.5860D-01 3.2848D-02 Trust test= 1.14D+00 RLast= 1.09D-02 DXMaxT set to 3.32D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00419 0.00617 0.00859 0.01133 0.01264 Eigenvalues --- 0.01721 0.01933 0.01991 0.02677 0.03137 Eigenvalues --- 0.03553 0.03807 0.04166 0.04351 0.04435 Eigenvalues --- 0.04984 0.05062 0.05189 0.05231 0.05526 Eigenvalues --- 0.05697 0.06074 0.07609 0.07827 0.07875 Eigenvalues --- 0.07919 0.08713 0.08821 0.09563 0.10646 Eigenvalues --- 0.12129 0.14495 0.15823 0.16009 0.19143 Eigenvalues --- 0.21250 0.23558 0.24698 0.24999 0.26248 Eigenvalues --- 0.26506 0.26743 0.28742 0.28887 0.29722 Eigenvalues --- 0.29849 0.30942 0.31233 0.31474 0.31558 Eigenvalues --- 0.31564 0.31618 0.31655 0.31729 0.31754 Eigenvalues --- 0.32466 0.34447 0.34456 0.41895 0.44630 Eigenvalues --- 0.50554 0.95448 0.99448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.54671012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23422 -0.20149 -0.01083 -0.02190 Iteration 1 RMS(Cart)= 0.00016029 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52999 0.00005 0.00007 0.00007 0.00014 2.53014 R2 2.86313 -0.00005 -0.00021 -0.00003 -0.00025 2.86288 R3 2.05334 -0.00001 0.00001 -0.00003 -0.00002 2.05332 R4 2.86313 -0.00005 -0.00021 -0.00003 -0.00025 2.86289 R5 2.05334 -0.00001 0.00001 -0.00003 -0.00002 2.05332 R6 2.06492 0.00000 -0.00002 0.00001 -0.00002 2.06490 R7 2.95175 0.00013 0.00028 0.00031 0.00059 2.95234 R8 2.93909 0.00001 0.00005 -0.00002 0.00003 2.93912 R9 2.06492 0.00000 -0.00002 0.00001 -0.00002 2.06490 R10 2.95176 0.00013 0.00027 0.00031 0.00059 2.95234 R11 2.93908 0.00001 0.00005 -0.00002 0.00004 2.93912 R12 2.87349 0.00004 0.00032 -0.00003 0.00029 2.87378 R13 2.63258 -0.00006 -0.00019 -0.00005 -0.00023 2.63234 R14 2.26305 0.00012 0.00002 0.00010 0.00011 2.26317 R15 2.91053 -0.00010 -0.00056 -0.00014 -0.00071 2.90983 R16 2.06816 -0.00001 0.00001 -0.00003 -0.00002 2.06814 R17 2.87348 0.00004 0.00032 -0.00002 0.00029 2.87378 R18 2.06816 -0.00001 0.00001 -0.00003 -0.00002 2.06814 R19 2.63258 -0.00006 -0.00019 -0.00005 -0.00023 2.63234 R20 2.26305 0.00012 0.00002 0.00009 0.00011 2.26317 R21 2.07146 -0.00001 -0.00002 -0.00002 -0.00004 2.07142 R22 2.06748 -0.00002 -0.00001 -0.00006 -0.00007 2.06741 R23 2.93888 0.00005 0.00010 0.00013 0.00023 2.93911 R24 2.07146 -0.00001 -0.00002 -0.00002 -0.00004 2.07142 R25 2.06748 -0.00002 -0.00001 -0.00006 -0.00007 2.06741 A1 1.99796 0.00000 0.00002 -0.00004 -0.00001 1.99795 A2 2.16617 -0.00005 -0.00037 -0.00011 -0.00047 2.16570 A3 2.11894 0.00005 0.00034 0.00015 0.00049 2.11943 A4 1.99796 0.00000 0.00002 -0.00004 -0.00001 1.99795 A5 2.16617 -0.00005 -0.00037 -0.00011 -0.00047 2.16570 A6 2.11894 0.00005 0.00034 0.00015 0.00049 2.11943 A7 1.97410 0.00000 0.00018 0.00005 0.00023 1.97433 A8 1.85851 0.00000 -0.00009 0.00009 0.00001 1.85851 A9 1.87892 0.00001 -0.00001 0.00008 0.00007 1.87899 A10 1.91468 -0.00001 -0.00013 -0.00013 -0.00027 1.91442 A11 1.93533 -0.00001 0.00002 -0.00004 -0.00001 1.93531 A12 1.89940 0.00001 0.00003 -0.00005 -0.00002 1.89938 A13 1.97410 0.00000 0.00018 0.00005 0.00023 1.97432 A14 1.85850 0.00000 -0.00009 0.00009 0.00000 1.85850 A15 1.87893 0.00001 -0.00001 0.00007 0.00006 1.87899 A16 1.91468 -0.00001 -0.00013 -0.00013 -0.00026 1.91442 A17 1.93533 -0.00001 0.00002 -0.00003 -0.00001 1.93532 A18 1.89939 0.00001 0.00003 -0.00004 -0.00001 1.89938 A19 1.91676 -0.00005 -0.00018 -0.00003 -0.00021 1.91655 A20 2.24883 0.00001 -0.00014 0.00019 0.00004 2.24887 A21 2.11755 0.00003 0.00035 -0.00016 0.00017 2.11772 A22 1.97573 -0.00001 -0.00018 0.00000 -0.00019 1.97554 A23 1.91494 0.00000 0.00007 -0.00004 0.00003 1.91498 A24 1.90304 0.00000 -0.00007 -0.00011 -0.00019 1.90286 A25 1.82374 0.00002 0.00008 0.00002 0.00009 1.82383 A26 1.87961 -0.00001 -0.00030 0.00013 -0.00017 1.87944 A27 1.96693 0.00001 0.00042 0.00002 0.00043 1.96736 A28 1.91494 0.00000 0.00007 -0.00004 0.00004 1.91497 A29 1.97572 -0.00001 -0.00018 0.00002 -0.00017 1.97555 A30 1.90303 0.00000 -0.00007 -0.00011 -0.00018 1.90285 A31 1.82374 0.00002 0.00008 0.00002 0.00010 1.82384 A32 1.96694 0.00001 0.00042 0.00002 0.00043 1.96737 A33 1.87962 -0.00001 -0.00030 0.00011 -0.00019 1.87943 A34 1.91676 -0.00005 -0.00018 -0.00003 -0.00022 1.91655 A35 2.24883 0.00001 -0.00014 0.00019 0.00004 2.24887 A36 2.11755 0.00003 0.00035 -0.00016 0.00017 2.11772 A37 1.94376 0.00007 0.00022 0.00002 0.00024 1.94400 A38 1.91768 0.00001 -0.00002 0.00011 0.00010 1.91777 A39 1.89743 -0.00001 0.00008 -0.00017 -0.00009 1.89734 A40 1.91136 -0.00001 -0.00002 -0.00005 -0.00007 1.91130 A41 1.85984 -0.00001 0.00009 -0.00022 -0.00013 1.85971 A42 1.94226 0.00000 0.00000 0.00010 0.00010 1.94236 A43 1.93428 0.00002 -0.00013 0.00021 0.00008 1.93436 A44 1.91136 -0.00001 -0.00002 -0.00005 -0.00007 1.91129 A45 1.91769 0.00001 -0.00002 0.00010 0.00009 1.91777 A46 1.89741 0.00000 0.00008 -0.00016 -0.00008 1.89733 A47 1.94226 0.00000 0.00000 0.00010 0.00010 1.94236 A48 1.93428 0.00002 -0.00013 0.00022 0.00008 1.93436 A49 1.85984 -0.00001 0.00009 -0.00022 -0.00013 1.85971 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.12536 -0.00001 -0.00003 -0.00017 -0.00020 -3.12556 D3 3.12536 0.00001 0.00003 0.00016 0.00019 3.12555 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12671 0.00001 0.00016 0.00008 0.00023 -3.12648 D6 -1.02244 0.00000 0.00004 0.00000 0.00004 -1.02239 D7 1.01218 0.00001 0.00002 0.00004 0.00006 1.01224 D8 0.03063 0.00000 0.00014 -0.00009 0.00005 0.03068 D9 2.13491 -0.00001 0.00002 -0.00017 -0.00014 2.13476 D10 -2.11366 0.00000 0.00000 -0.00013 -0.00013 -2.11379 D11 3.12672 -0.00001 -0.00016 -0.00006 -0.00022 3.12649 D12 1.02243 0.00000 -0.00004 0.00001 -0.00003 1.02240 D13 -1.01219 -0.00001 -0.00002 -0.00002 -0.00004 -1.01223 D14 -0.03063 0.00000 -0.00014 0.00009 -0.00005 -0.03068 D15 -2.13491 0.00001 -0.00002 0.00016 0.00014 -2.13477 D16 2.11365 0.00000 0.00000 0.00013 0.00013 2.11379 D17 -2.99990 -0.00001 -0.00002 0.00002 -0.00001 -2.99991 D18 -0.97033 0.00000 0.00001 0.00001 0.00002 -0.97031 D19 1.19155 0.00001 0.00053 -0.00007 0.00046 1.19201 D20 1.14121 -0.00001 -0.00011 -0.00002 -0.00013 1.14108 D21 -3.11240 0.00000 -0.00007 -0.00003 -0.00010 -3.11251 D22 -0.95052 0.00001 0.00045 -0.00011 0.00033 -0.95019 D23 -0.97901 0.00000 -0.00007 0.00013 0.00006 -0.97895 D24 1.05056 0.00001 -0.00004 0.00013 0.00009 1.05065 D25 -3.07074 0.00001 0.00048 0.00005 0.00053 -3.07021 D26 0.95938 0.00000 -0.00001 0.00002 0.00001 0.95939 D27 3.09777 0.00001 -0.00003 0.00018 0.00015 3.09792 D28 -1.15627 0.00000 0.00011 -0.00012 0.00000 -1.15627 D29 3.12730 0.00001 0.00022 0.00012 0.00033 3.12763 D30 -1.01750 0.00001 0.00020 0.00028 0.00047 -1.01703 D31 1.01165 0.00000 0.00034 -0.00002 0.00032 1.01197 D32 -1.04831 0.00000 0.00008 -0.00010 -0.00002 -1.04833 D33 1.09007 0.00000 0.00006 0.00006 0.00012 1.09019 D34 3.11922 -0.00001 0.00021 -0.00024 -0.00003 3.11919 D35 0.97035 0.00000 -0.00002 0.00003 0.00000 0.97036 D36 2.99992 0.00001 0.00001 0.00004 0.00004 2.99997 D37 -1.19153 -0.00001 -0.00054 0.00011 -0.00043 -1.19196 D38 3.11242 0.00000 0.00006 0.00006 0.00013 3.11255 D39 -1.14119 0.00001 0.00009 0.00007 0.00017 -1.14103 D40 0.95054 -0.00001 -0.00046 0.00014 -0.00031 0.95023 D41 -1.05055 -0.00001 0.00003 -0.00009 -0.00006 -1.05061 D42 0.97902 0.00000 0.00006 -0.00008 -0.00002 0.97900 D43 3.07076 -0.00001 -0.00049 0.00000 -0.00050 3.07026 D44 -3.09771 -0.00001 0.00002 -0.00019 -0.00017 -3.09789 D45 1.15633 0.00000 -0.00013 0.00010 -0.00002 1.15630 D46 -0.95934 0.00000 0.00000 -0.00003 -0.00003 -0.95936 D47 1.01755 -0.00001 -0.00021 -0.00028 -0.00049 1.01706 D48 -1.01160 0.00000 -0.00035 0.00001 -0.00034 -1.01194 D49 -3.12726 -0.00001 -0.00023 -0.00012 -0.00034 -3.12760 D50 -1.09002 0.00000 -0.00008 -0.00007 -0.00015 -1.09016 D51 -3.11916 0.00001 -0.00022 0.00023 0.00000 -3.11916 D52 1.04836 0.00000 -0.00009 0.00010 0.00000 1.04836 D53 2.08005 0.00001 0.00024 -0.00016 0.00007 2.08012 D54 -0.00276 0.00000 0.00020 -0.00013 0.00007 -0.00268 D55 -2.09806 -0.00001 -0.00017 -0.00022 -0.00039 -2.09845 D56 -1.05119 0.00000 0.00007 -0.00024 -0.00017 -1.05136 D57 -3.13400 0.00000 0.00004 -0.00020 -0.00016 -3.13417 D58 1.05389 -0.00001 -0.00034 -0.00029 -0.00063 1.05325 D59 0.00475 0.00000 -0.00036 0.00028 -0.00008 0.00467 D60 3.13691 0.00000 -0.00021 0.00034 0.00014 3.13704 D61 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 D62 -2.12339 0.00001 0.00014 -0.00004 0.00011 -2.12328 D63 2.12403 0.00000 0.00025 -0.00019 0.00007 2.12410 D64 2.12336 -0.00001 -0.00013 -0.00004 -0.00017 2.12320 D65 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00005 D66 -2.03577 -0.00001 0.00012 -0.00020 -0.00008 -2.03586 D67 -2.12408 0.00000 -0.00023 0.00014 -0.00010 -2.12418 D68 2.03573 0.00000 -0.00010 0.00012 0.00003 2.03576 D69 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00004 D70 -2.08002 -0.00001 -0.00026 0.00024 -0.00002 -2.08004 D71 1.05128 -0.00001 -0.00007 0.00003 -0.00004 1.05124 D72 0.00278 0.00000 -0.00022 0.00021 0.00000 0.00277 D73 3.13408 0.00000 -0.00003 0.00001 -0.00002 3.13405 D74 2.09809 0.00001 0.00015 0.00029 0.00045 2.09854 D75 -1.05379 0.00001 0.00034 0.00009 0.00043 -1.05337 D76 -0.00476 0.00000 0.00036 -0.00031 0.00005 -0.00470 D77 -3.13697 0.00000 0.00020 -0.00013 0.00007 -3.13689 D78 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D79 -2.12371 -0.00001 0.00004 -0.00016 -0.00012 -2.12383 D80 2.09319 0.00000 0.00001 -0.00009 -0.00008 2.09311 D81 2.12363 0.00001 -0.00002 0.00017 0.00015 2.12378 D82 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D83 -2.06634 0.00000 -0.00002 0.00008 0.00006 -2.06627 D84 -2.09328 0.00000 0.00001 0.00010 0.00011 -2.09316 D85 2.06624 0.00000 0.00004 -0.00006 -0.00002 2.06622 D86 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.094880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5151 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,10) 1.562 -DE/DX = 0.0001 ! ! R8 R(3,21) 1.5553 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(4,11) 1.562 -DE/DX = 0.0001 ! ! R11 R(4,18) 1.5553 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5206 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3931 -DE/DX = -0.0001 ! ! R14 R(9,17) 1.1976 -DE/DX = 0.0001 ! ! R15 R(10,11) 1.5402 -DE/DX = -0.0001 ! ! R16 R(10,14) 1.0944 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5206 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0944 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3931 -DE/DX = -0.0001 ! ! R20 R(12,16) 1.1976 -DE/DX = 0.0001 ! ! R21 R(18,19) 1.0962 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5552 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0962 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4746 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.1125 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.4063 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 114.4746 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.1125 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.4062 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 113.1076 -DE/DX = 0.0 ! ! A8 A(2,3,10) 106.4847 -DE/DX = 0.0 ! ! A9 A(2,3,21) 107.6542 -DE/DX = 0.0 ! ! A10 A(7,3,10) 109.7033 -DE/DX = 0.0 ! ! A11 A(7,3,21) 110.8861 -DE/DX = 0.0 ! ! A12 A(10,3,21) 108.8276 -DE/DX = 0.0 ! ! A13 A(1,4,8) 113.1075 -DE/DX = 0.0 ! ! A14 A(1,4,11) 106.4844 -DE/DX = 0.0 ! ! A15 A(1,4,18) 107.655 -DE/DX = 0.0 ! ! A16 A(8,4,11) 109.7031 -DE/DX = 0.0 ! ! A17 A(8,4,18) 110.8861 -DE/DX = 0.0 ! ! A18 A(11,4,18) 108.8273 -DE/DX = 0.0 ! ! A19 A(10,9,13) 109.8225 -DE/DX = 0.0 ! ! A20 A(10,9,17) 128.8483 -DE/DX = 0.0 ! ! A21 A(13,9,17) 121.3266 -DE/DX = 0.0 ! ! A22 A(3,10,9) 113.2007 -DE/DX = 0.0 ! ! A23 A(3,10,11) 109.7182 -DE/DX = 0.0 ! ! A24 A(3,10,14) 109.0363 -DE/DX = 0.0 ! ! A25 A(9,10,11) 104.4925 -DE/DX = 0.0 ! ! A26 A(9,10,14) 107.6939 -DE/DX = 0.0 ! ! A27 A(11,10,14) 112.6966 -DE/DX = 0.0 ! ! A28 A(4,11,10) 109.7178 -DE/DX = 0.0 ! ! A29 A(4,11,12) 113.2005 -DE/DX = 0.0 ! ! A30 A(4,11,15) 109.0357 -DE/DX = 0.0 ! ! A31 A(10,11,12) 104.4926 -DE/DX = 0.0 ! ! A32 A(10,11,15) 112.6971 -DE/DX = 0.0 ! ! A33 A(12,11,15) 107.6945 -DE/DX = 0.0 ! ! A34 A(11,12,13) 109.8225 -DE/DX = 0.0 ! ! A35 A(11,12,16) 128.8483 -DE/DX = 0.0 ! ! A36 A(13,12,16) 121.3266 -DE/DX = 0.0 ! ! A37 A(9,13,12) 111.3692 -DE/DX = 0.0001 ! ! A38 A(4,18,19) 109.8747 -DE/DX = 0.0 ! ! A39 A(4,18,20) 108.7146 -DE/DX = 0.0 ! ! A40 A(4,18,21) 109.5131 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.5608 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.2833 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.8262 -DE/DX = 0.0 ! ! A44 A(3,21,18) 109.513 -DE/DX = 0.0 ! ! A45 A(3,21,22) 109.8753 -DE/DX = 0.0 ! ! A46 A(3,21,23) 108.7137 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.2834 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.8261 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.5612 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.0698 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.0697 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.1473 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -58.5812 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 57.9937 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.755 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) 122.3211 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -121.104 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 179.1476 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.5811 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -57.994 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.7549 -DE/DX = 0.0 ! ! D15 D(6,2,3,10) -122.3215 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 121.1034 -DE/DX = 0.0 ! ! D17 D(2,3,10,9) -171.8815 -DE/DX = 0.0 ! ! D18 D(2,3,10,11) -55.5956 -DE/DX = 0.0 ! ! D19 D(2,3,10,14) 68.2711 -DE/DX = 0.0 ! ! D20 D(7,3,10,9) 65.3865 -DE/DX = 0.0 ! ! D21 D(7,3,10,11) -178.3276 -DE/DX = 0.0 ! ! D22 D(7,3,10,14) -54.4609 -DE/DX = 0.0 ! ! D23 D(21,3,10,9) -56.0931 -DE/DX = 0.0 ! ! D24 D(21,3,10,11) 60.1929 -DE/DX = 0.0 ! ! D25 D(21,3,10,14) -175.9405 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 54.9686 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 177.489 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -66.2493 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) 179.181 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -58.2985 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 57.9631 -DE/DX = 0.0 ! ! D32 D(10,3,21,18) -60.064 -DE/DX = 0.0 ! ! D33 D(10,3,21,22) 62.4565 -DE/DX = 0.0 ! ! D34 D(10,3,21,23) 178.7181 -DE/DX = 0.0 ! ! D35 D(1,4,11,10) 55.5971 -DE/DX = 0.0 ! ! D36 D(1,4,11,12) 171.8828 -DE/DX = 0.0 ! ! D37 D(1,4,11,15) -68.2696 -DE/DX = 0.0 ! ! D38 D(8,4,11,10) 178.3287 -DE/DX = 0.0 ! ! D39 D(8,4,11,12) -65.3856 -DE/DX = 0.0 ! ! D40 D(8,4,11,15) 54.462 -DE/DX = 0.0 ! ! D41 D(18,4,11,10) -60.192 -DE/DX = 0.0 ! ! D42 D(18,4,11,12) 56.0937 -DE/DX = 0.0 ! ! D43 D(18,4,11,15) 175.9413 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -177.4858 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 66.2528 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -54.9659 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 58.3012 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -57.9602 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) -179.1789 -DE/DX = 0.0 ! ! D50 D(11,4,18,19) -62.4534 -DE/DX = 0.0 ! ! D51 D(11,4,18,20) -178.7148 -DE/DX = 0.0 ! ! D52 D(11,4,18,21) 60.0665 -DE/DX = 0.0 ! ! D53 D(13,9,10,3) 119.1781 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) -0.158 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -120.2097 -DE/DX = 0.0 ! ! D56 D(17,9,10,3) -60.229 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) -179.5651 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 60.3832 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) 0.2721 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) 179.7315 -DE/DX = 0.0 ! ! D61 D(3,10,11,4) -0.001 -DE/DX = 0.0 ! ! D62 D(3,10,11,12) -121.6613 -DE/DX = 0.0 ! ! D63 D(3,10,11,15) 121.6981 -DE/DX = 0.0 ! ! D64 D(9,10,11,4) 121.6596 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -0.0006 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -116.6412 -DE/DX = 0.0 ! ! D67 D(14,10,11,4) -121.7008 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 116.6389 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) -0.0017 -DE/DX = 0.0 ! ! D70 D(4,11,12,13) -119.1765 -DE/DX = 0.0 ! ! D71 D(4,11,12,16) 60.2338 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 0.1591 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) 179.5694 -DE/DX = 0.0 ! ! D74 D(15,11,12,13) 120.2118 -DE/DX = 0.0 ! ! D75 D(15,11,12,16) -60.3779 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) -0.2725 -DE/DX = 0.0 ! ! D77 D(16,12,13,9) -179.7349 -DE/DX = 0.0 ! ! D78 D(4,18,21,3) -0.0018 -DE/DX = 0.0 ! ! D79 D(4,18,21,22) -121.6794 -DE/DX = 0.0 ! ! D80 D(4,18,21,23) 119.9309 -DE/DX = 0.0 ! ! D81 D(19,18,21,3) 121.6749 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0027 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.3923 -DE/DX = 0.0 ! ! D84 D(20,18,21,3) -119.9358 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.3866 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408348 0.669294 0.661667 2 6 0 -2.408232 -0.669520 0.661964 3 6 0 -1.183172 -1.297246 0.028935 4 6 0 -1.183395 1.296951 0.028362 5 1 0 -3.214182 1.278687 1.061573 6 1 0 -3.213960 -1.278875 1.062140 7 1 0 -1.199329 -2.389537 0.054409 8 1 0 -1.199741 2.389251 0.053355 9 6 0 1.380439 -1.150503 0.201496 10 6 0 0.049401 -0.769958 0.830541 11 6 0 0.049263 0.770230 0.830216 12 6 0 1.380239 1.150749 0.201027 13 8 0 2.088819 0.000116 -0.137621 14 1 0 0.025811 -1.192032 1.840027 15 1 0 0.025569 1.192735 1.839519 16 8 0 1.823661 2.241695 -0.016589 17 8 0 1.824026 -2.241459 -0.015729 18 6 0 -1.089929 0.777134 -1.434512 19 1 0 -0.188297 1.174977 -1.914476 20 1 0 -1.941802 1.165930 -2.000309 21 6 0 -1.089822 -0.778056 -1.434172 22 1 0 -0.188160 -1.175989 -1.914004 23 1 0 -1.941674 -1.167213 -1.999754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338814 0.000000 3 C 2.401809 1.515104 0.000000 4 C 1.515103 2.401809 2.594198 0.000000 5 H 1.086579 2.145869 3.439008 2.278586 0.000000 6 H 2.145869 1.086579 2.278586 3.439008 2.557562 7 H 3.344688 2.188385 1.092708 3.686615 4.304635 8 H 2.188384 3.344687 3.686616 1.092708 2.511539 9 C 4.228277 3.846739 2.573599 3.548698 5.267944 10 C 2.853155 2.465454 1.561998 2.536807 3.860219 11 C 2.465451 2.853151 2.536810 1.562003 3.310911 12 C 3.846736 4.228280 3.548714 2.573598 4.676068 13 O 4.616402 4.616407 3.523750 3.523736 5.585215 14 H 3.283016 2.754163 2.180083 3.307468 4.148252 15 H 2.754138 3.282988 3.307457 2.180079 3.332953 16 O 4.565345 5.181170 4.644052 3.152293 5.241152 17 O 5.181152 4.565333 3.152265 4.644015 6.239836 18 C 2.478674 2.868090 2.540359 1.555296 3.315787 19 H 3.438147 3.868892 3.298259 2.186257 4.245422 20 H 2.747804 3.267129 3.280334 2.169758 3.317647 21 C 2.868079 2.478664 1.555299 2.540358 3.869346 22 H 3.868899 3.438145 2.186267 3.298289 4.902683 23 H 3.267063 2.747748 2.169750 3.280297 4.119882 6 7 8 9 10 6 H 0.000000 7 H 2.511540 0.000000 8 H 4.304634 4.778789 0.000000 9 C 4.676077 2.865667 4.382823 0.000000 10 C 3.310915 2.187406 3.484964 1.520584 0.000000 11 C 3.860214 3.484967 2.187408 2.420028 1.540188 12 C 5.267946 4.382841 2.865657 2.301252 2.420028 13 O 5.585222 4.069304 4.069283 1.393099 2.385284 14 H 3.332981 2.474555 4.185661 2.126388 1.094424 15 H 4.148219 4.185650 2.474554 3.163788 2.206981 16 O 6.239848 5.530988 3.027809 3.427975 3.596621 17 O 5.241152 3.027792 5.530951 1.197557 2.455765 18 C 3.869361 3.500951 2.196527 3.534830 2.970190 19 H 4.902680 4.195766 2.523855 3.513705 3.372594 20 H 4.119958 4.173066 2.502939 4.609891 3.965635 21 C 3.315774 2.196528 3.500951 2.986021 2.535118 22 H 4.245408 2.523849 4.195799 2.633722 2.784568 23 H 3.317586 2.502945 4.173027 3.985250 3.483211 11 12 13 14 15 11 C 0.000000 12 C 1.520582 0.000000 13 O 2.385282 1.393099 0.000000 14 H 2.206975 3.163767 3.096500 0.000000 15 H 1.094423 2.126393 3.096518 2.384767 0.000000 16 O 2.455763 1.197557 2.260450 4.297647 2.789012 17 O 3.596621 3.427974 2.260450 2.789033 4.297683 18 C 2.535113 2.986018 3.519959 3.980589 3.483724 19 H 2.784527 2.633675 3.118135 4.443519 3.760124 20 H 3.483215 3.985230 4.590711 4.917282 4.314573 21 C 2.970213 3.534879 3.519994 3.483733 3.980599 22 H 3.372667 3.513821 3.118235 3.760158 4.443586 23 H 3.965634 4.609934 4.590759 4.314572 4.917257 16 17 18 19 20 16 O 0.000000 17 O 4.483154 0.000000 18 C 3.555904 4.428993 0.000000 19 H 2.964429 4.396216 1.096168 0.000000 20 H 4.389889 5.452552 1.094064 1.755628 0.000000 21 C 4.429089 3.555846 1.555190 2.204037 2.196694 22 H 4.396381 2.964383 2.204039 2.350965 2.926994 23 H 5.452646 4.389859 2.196692 2.927022 2.333143 21 22 23 21 C 0.000000 22 H 1.096168 0.000000 23 H 1.094064 1.755632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335492 -0.669463 -0.684967 2 6 0 -2.335516 0.669351 -0.685006 3 6 0 -1.117371 1.297083 -0.038776 4 6 0 -1.117323 -1.297114 -0.038704 5 1 0 -3.136933 -1.278863 -1.093595 6 1 0 -3.136979 1.278699 -1.093669 7 1 0 -1.133372 2.389378 -0.064211 8 1 0 -1.133284 -2.389411 -0.064081 9 6 0 1.447956 1.150642 -0.183908 10 6 0 0.123770 0.770079 -0.827241 11 6 0 0.123794 -0.770109 -0.827214 12 6 0 1.447997 -1.150610 -0.183883 13 8 0 2.152787 0.000032 0.162554 14 1 0 0.110944 1.192346 -1.836840 15 1 0 0.110952 -1.192421 -1.836793 16 8 0 1.889180 -2.241552 0.038258 17 8 0 1.889075 2.241603 0.038264 18 6 0 -1.039580 -0.777570 1.425186 19 1 0 -0.143096 -1.175411 1.914700 20 1 0 -1.897421 -1.166565 1.981755 21 6 0 -1.039637 0.777620 1.425147 22 1 0 -0.143206 1.175554 1.914681 23 1 0 -1.897537 1.166578 1.981650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703172 0.9074067 0.6735779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22041 -19.16119 -19.16119 -10.33623 -10.33621 Alpha occ. eigenvalues -- -10.22815 -10.22795 -10.21946 -10.21943 -10.20131 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20047 -1.13831 -1.07388 Alpha occ. eigenvalues -- -1.03466 -0.89387 -0.79621 -0.78107 -0.75890 Alpha occ. eigenvalues -- -0.68882 -0.63763 -0.63506 -0.60871 -0.56760 Alpha occ. eigenvalues -- -0.54157 -0.51267 -0.51212 -0.48319 -0.46840 Alpha occ. eigenvalues -- -0.46034 -0.43993 -0.43847 -0.42618 -0.42176 Alpha occ. eigenvalues -- -0.40776 -0.40617 -0.40230 -0.37924 -0.37771 Alpha occ. eigenvalues -- -0.33378 -0.33007 -0.32981 -0.32220 -0.30393 Alpha occ. eigenvalues -- -0.27702 -0.26437 Alpha virt. eigenvalues -- -0.03113 -0.00783 0.00140 0.06850 0.09688 Alpha virt. eigenvalues -- 0.10858 0.12217 0.12627 0.14261 0.14447 Alpha virt. eigenvalues -- 0.15694 0.16545 0.17177 0.17871 0.18639 Alpha virt. eigenvalues -- 0.18916 0.20841 0.21269 0.22506 0.24741 Alpha virt. eigenvalues -- 0.25031 0.27234 0.33492 0.33967 0.34177 Alpha virt. eigenvalues -- 0.36539 0.39369 0.41773 0.45280 0.47232 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53936 0.55505 0.57754 Alpha virt. eigenvalues -- 0.58037 0.59491 0.59961 0.61242 0.62181 Alpha virt. eigenvalues -- 0.62475 0.62548 0.63944 0.66107 0.67602 Alpha virt. eigenvalues -- 0.70108 0.70123 0.70221 0.74750 0.75652 Alpha virt. eigenvalues -- 0.77332 0.79175 0.80720 0.81536 0.82993 Alpha virt. eigenvalues -- 0.83156 0.83515 0.84013 0.85495 0.85842 Alpha virt. eigenvalues -- 0.85970 0.87643 0.89150 0.90610 0.94619 Alpha virt. eigenvalues -- 0.94726 0.97308 0.98023 1.00593 1.01368 Alpha virt. eigenvalues -- 1.02123 1.06458 1.07389 1.07649 1.11032 Alpha virt. eigenvalues -- 1.12732 1.17550 1.19629 1.22347 1.24066 Alpha virt. eigenvalues -- 1.28444 1.33083 1.36367 1.39467 1.39563 Alpha virt. eigenvalues -- 1.45517 1.48295 1.52911 1.56846 1.60453 Alpha virt. eigenvalues -- 1.60819 1.62713 1.66316 1.67774 1.68151 Alpha virt. eigenvalues -- 1.70410 1.71802 1.72576 1.72921 1.76196 Alpha virt. eigenvalues -- 1.76456 1.77686 1.78939 1.80600 1.84458 Alpha virt. eigenvalues -- 1.85322 1.86650 1.88105 1.89117 1.89892 Alpha virt. eigenvalues -- 1.95076 1.97355 1.98913 1.99843 2.00293 Alpha virt. eigenvalues -- 2.02221 2.04303 2.05538 2.05668 2.11062 Alpha virt. eigenvalues -- 2.14020 2.16960 2.20945 2.22378 2.24393 Alpha virt. eigenvalues -- 2.26606 2.31777 2.33402 2.34513 2.38660 Alpha virt. eigenvalues -- 2.41857 2.44111 2.44567 2.45626 2.49761 Alpha virt. eigenvalues -- 2.53178 2.58684 2.60775 2.61397 2.64838 Alpha virt. eigenvalues -- 2.65888 2.69565 2.71376 2.73233 2.73646 Alpha virt. eigenvalues -- 2.74210 2.80633 2.81078 2.84845 2.88755 Alpha virt. eigenvalues -- 2.95481 2.98669 3.00500 3.13794 3.22301 Alpha virt. eigenvalues -- 4.04333 4.11547 4.12413 4.23888 4.25430 Alpha virt. eigenvalues -- 4.34732 4.41123 4.43050 4.52488 4.59058 Alpha virt. eigenvalues -- 4.63942 4.87448 4.97904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941983 0.663038 -0.045167 0.382152 0.369379 -0.045121 2 C 0.663038 4.941985 0.382151 -0.045166 -0.045121 0.369379 3 C -0.045167 0.382151 4.932224 -0.002615 0.005423 -0.045129 4 C 0.382152 -0.045166 -0.002615 4.932226 -0.045129 0.005423 5 H 0.369379 -0.045121 0.005423 -0.045129 0.579951 -0.006428 6 H -0.045121 0.369379 -0.045129 0.005423 -0.006428 0.579951 7 H 0.006238 -0.032812 0.371803 -0.000120 -0.000122 -0.005365 8 H -0.032812 0.006238 -0.000120 0.371803 -0.005365 -0.000122 9 C 0.000899 0.003906 -0.024676 0.000226 0.000012 -0.000114 10 C -0.027338 -0.038505 0.342032 -0.036468 0.000051 0.003104 11 C -0.038506 -0.027337 -0.036468 0.342032 0.003104 0.000051 12 C 0.003906 0.000899 0.000226 -0.024674 -0.000114 0.000012 13 O -0.000119 -0.000119 0.000165 0.000165 0.000000 0.000000 14 H 0.000373 -0.003664 -0.024726 0.002397 -0.000010 0.000684 15 H -0.003664 0.000373 0.002397 -0.024727 0.000684 -0.000010 16 O 0.000079 -0.000008 -0.000012 0.002075 0.000001 0.000000 17 O -0.000008 0.000079 0.002076 -0.000012 0.000000 0.000001 18 C -0.036246 -0.031618 -0.039982 0.373569 0.003508 -0.000171 19 H 0.004614 0.000993 0.001195 -0.031853 -0.000169 0.000018 20 H -0.003982 0.001935 0.001434 -0.030650 0.000543 -0.000011 21 C -0.031618 -0.036247 0.373570 -0.039981 -0.000171 0.003508 22 H 0.000993 0.004614 -0.031851 0.001196 0.000018 -0.000169 23 H 0.001935 -0.003982 -0.030652 0.001433 -0.000011 0.000544 7 8 9 10 11 12 1 C 0.006238 -0.032812 0.000899 -0.027338 -0.038506 0.003906 2 C -0.032812 0.006238 0.003906 -0.038505 -0.027337 0.000899 3 C 0.371803 -0.000120 -0.024676 0.342032 -0.036468 0.000226 4 C -0.000120 0.371803 0.000226 -0.036468 0.342032 -0.024674 5 H -0.000122 -0.005365 0.000012 0.000051 0.003104 -0.000114 6 H -0.005365 -0.000122 -0.000114 0.003104 0.000051 0.000012 7 H 0.582272 -0.000001 -0.002352 -0.040445 0.005692 -0.000080 8 H -0.000001 0.582273 -0.000080 0.005692 -0.040446 -0.002352 9 C -0.002352 -0.000080 4.385698 0.281792 -0.039989 -0.015377 10 C -0.040445 0.005692 0.281792 5.427663 0.242154 -0.039990 11 C 0.005692 -0.040446 -0.039989 0.242154 5.427661 0.281792 12 C -0.000080 -0.002352 -0.015377 -0.039990 0.281792 4.385697 13 O 0.000087 0.000087 0.208912 -0.091131 -0.091131 0.208910 14 H -0.003493 -0.000129 -0.028601 0.356972 -0.028816 0.003704 15 H -0.000129 -0.003493 0.003704 -0.028816 0.356974 -0.028602 16 O 0.000001 0.003686 -0.000011 0.003332 -0.075067 0.598863 17 O 0.003686 0.000001 0.598861 -0.075069 0.003332 -0.000011 18 C 0.005095 -0.037227 0.001738 -0.022901 -0.039364 -0.006735 19 H -0.000129 -0.001351 -0.000545 0.001811 -0.010570 0.009808 20 H -0.000138 -0.002653 -0.000042 0.000128 0.005470 0.000107 21 C -0.037226 0.005095 -0.006735 -0.039364 -0.022901 0.001738 22 H -0.001351 -0.000129 0.009807 -0.010569 0.001810 -0.000545 23 H -0.002653 -0.000138 0.000107 0.005470 0.000128 -0.000042 13 14 15 16 17 18 1 C -0.000119 0.000373 -0.003664 0.000079 -0.000008 -0.036246 2 C -0.000119 -0.003664 0.000373 -0.000008 0.000079 -0.031618 3 C 0.000165 -0.024726 0.002397 -0.000012 0.002076 -0.039982 4 C 0.000165 0.002397 -0.024727 0.002075 -0.000012 0.373569 5 H 0.000000 -0.000010 0.000684 0.000001 0.000000 0.003508 6 H 0.000000 0.000684 -0.000010 0.000000 0.000001 -0.000171 7 H 0.000087 -0.003493 -0.000129 0.000001 0.003686 0.005095 8 H 0.000087 -0.000129 -0.003493 0.003686 0.000001 -0.037227 9 C 0.208912 -0.028601 0.003704 -0.000011 0.598861 0.001738 10 C -0.091131 0.356972 -0.028816 0.003332 -0.075069 -0.022901 11 C -0.091131 -0.028816 0.356974 -0.075067 0.003332 -0.039364 12 C 0.208910 0.003704 -0.028602 0.598863 -0.000011 -0.006735 13 O 8.336708 0.001871 0.001871 -0.064917 -0.064917 0.000999 14 H 0.001871 0.539911 -0.006650 -0.000037 -0.000883 0.000050 15 H 0.001871 -0.006650 0.539911 -0.000884 -0.000037 0.004897 16 O -0.064917 -0.000037 -0.000884 7.969743 -0.000031 -0.002612 17 O -0.064917 -0.000883 -0.000037 -0.000031 7.969744 0.000036 18 C 0.000999 0.000050 0.004897 -0.002612 0.000036 5.102648 19 H -0.000533 -0.000015 0.000081 0.001692 -0.000002 0.364687 20 H 0.000015 0.000012 -0.000150 -0.000007 -0.000001 0.371891 21 C 0.000999 0.004897 0.000050 0.000036 -0.002612 0.344833 22 H -0.000533 0.000081 -0.000015 -0.000002 0.001692 -0.032688 23 H 0.000015 -0.000150 0.000012 -0.000001 -0.000007 -0.029391 19 20 21 22 23 1 C 0.004614 -0.003982 -0.031618 0.000993 0.001935 2 C 0.000993 0.001935 -0.036247 0.004614 -0.003982 3 C 0.001195 0.001434 0.373570 -0.031851 -0.030652 4 C -0.031853 -0.030650 -0.039981 0.001196 0.001433 5 H -0.000169 0.000543 -0.000171 0.000018 -0.000011 6 H 0.000018 -0.000011 0.003508 -0.000169 0.000544 7 H -0.000129 -0.000138 -0.037226 -0.001351 -0.002653 8 H -0.001351 -0.002653 0.005095 -0.000129 -0.000138 9 C -0.000545 -0.000042 -0.006735 0.009807 0.000107 10 C 0.001811 0.000128 -0.039364 -0.010569 0.005470 11 C -0.010570 0.005470 -0.022901 0.001810 0.000128 12 C 0.009808 0.000107 0.001738 -0.000545 -0.000042 13 O -0.000533 0.000015 0.000999 -0.000533 0.000015 14 H -0.000015 0.000012 0.004897 0.000081 -0.000150 15 H 0.000081 -0.000150 0.000050 -0.000015 0.000012 16 O 0.001692 -0.000007 0.000036 -0.000002 -0.000001 17 O -0.000002 -0.000001 -0.002612 0.001692 -0.000007 18 C 0.364687 0.371891 0.344833 -0.032688 -0.029391 19 H 0.566170 -0.032922 -0.032688 -0.007232 0.003836 20 H -0.032922 0.569863 -0.029391 0.003836 -0.010150 21 C -0.032688 -0.029391 5.102646 0.364686 0.371891 22 H -0.007232 0.003836 0.364686 0.566166 -0.032922 23 H 0.003836 -0.010150 0.371891 -0.032922 0.569865 Mulliken charges: 1 1 C -0.111009 2 C -0.111010 3 C -0.133301 4 C -0.133302 5 H 0.139966 6 H 0.139966 7 H 0.151543 8 H 0.151543 9 C 0.622858 10 C -0.219608 11 C -0.219606 12 C 0.622858 13 O -0.447404 14 H 0.186220 15 H 0.186220 16 O -0.435919 17 O -0.435918 18 C -0.295019 19 H 0.163106 20 H 0.154863 21 C -0.295017 22 H 0.163107 23 H 0.154862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028957 2 C 0.028956 3 C 0.018242 4 C 0.018241 9 C 0.622858 10 C -0.033388 11 C -0.033386 12 C 0.622858 13 O -0.447404 16 O -0.435919 17 O -0.435918 18 C 0.022950 21 C 0.022953 Electronic spatial extent (au): = 1834.0244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5538 Y= -0.0001 Z= -1.3864 Tot= 4.7602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1685 YY= -82.5513 ZZ= -70.1440 XY= 0.0002 XZ= -2.0157 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2139 YY= -4.5967 ZZ= 7.8106 XY= 0.0002 XZ= -2.0157 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1342 YYY= -0.0012 ZZZ= -0.2681 XYY= -25.4844 XXY= 0.0011 XXZ= -7.5279 XZZ= 8.7818 YZZ= 0.0002 YYZ= -3.3419 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9395 YYYY= -841.1904 ZZZZ= -365.7786 XXXY= 0.0027 XXXZ= 5.3847 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -5.7520 ZZZY= -0.0004 XXYY= -360.8984 XXZZ= -248.0672 YYZZ= -182.7291 XXYZ= -0.0004 YYXZ= 0.5794 ZZXY= -0.0002 N-N= 8.324332860567D+02 E-N=-3.092140584716D+03 KE= 6.072047607753D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C10H10O3|XZ7013|15 -Dec-2015|0||# opt b3lyp/6-31g(d) geom=connectivity||exo product 631G| |0,1|C,-2.4083481214,0.6692940393,0.6616666698|C,-2.4082316545,-0.6695 197054,0.6619644572|C,-1.183171575,-1.2972462672,0.0289350181|C,-1.183 3952802,1.2969514062,0.0283619076|H,-3.2141820406,1.2786870588,1.06157 25326|H,-3.2139601477,-1.2788750808,1.062140399|H,-1.1993292637,-2.389 5374135,0.054408518|H,-1.1997411366,2.3892511657,0.053354787|C,1.38043 93587,-1.1505025553,0.2014962331|C,0.0494006361,-0.7699578871,0.830540 9022|C,0.0492632701,0.7702304866,0.8302161586|C,1.3802385778,1.1507493 713,0.2010266847|O,2.0888185971,0.0001164138,-0.137621485|H,0.02581075 98,-1.1920317566,1.840026861|H,0.0255689696,1.1927348717,1.8395185974| O,1.8236609651,2.241695222,-0.0165886866|O,1.8240263006,-2.241458978,- 0.0157285693|C,-1.0899285086,0.7771338197,-1.434511981|H,-0.1882965594 ,1.1749766224,-1.9144762839|H,-1.9418019051,1.1659301818,-2.0003086318 |C,-1.0898223694,-0.7780563543,-1.4341723512|H,-0.1881598282,-1.175988 5722,-1.9140037734|H,-1.9416740444,-1.1672130888,-1.9997539642||Versio n=EM64W-G09RevD.01|State=1-A|HF=-612.7557851|RMSD=6.530e-009|RMSF=6.92 7e-005|Dipole=-1.7973496,-0.0000577,0.5262443|Quadrupole=-2.4206027,-3 .4175472,5.8381499,0.0002529,1.410492,0.00182|PG=C01 [X(C10H10O3)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 8 minutes 34.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 09:54:54 2015.