Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5016. 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\endo\ endo 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; ----------------- endo product 631G ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.01933 -0.67121 1.4546 C 1.01923 0.67282 1.45414 C 1.15088 1.28986 0.08975 C 1.15125 -1.28919 0.09066 H 0.93637 -1.31448 2.3352 H 0.93618 1.3167 2.33429 H 1.14065 2.40738 0.12704 H 1.14127 -2.40668 0.12875 C -1.35664 -1.1426 -0.21894 C -0.00317 -0.7744 -0.78274 C -0.00358 0.77416 -0.78304 C -1.3571 1.14182 -0.21896 O -2.10593 -0.00055 0.0786 H 0.08976 -1.186 -1.82052 H 0.08875 1.1854 -1.82102 O -1.90154 2.20945 0.00821 O -1.90069 -2.21048 0.00801 C 2.45249 -0.76275 -0.532 H 2.55198 -1.15382 -1.57602 H 3.3203 -1.15007 0.0596 C 2.45216 0.7633 -0.53275 H 2.55117 1.15336 -1.5772 H 3.31999 1.15157 0.0582 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) 1.5032 estimate D2E/DX2 ! ! R3 R(1,5) 1.0937 estimate D2E/DX2 ! ! R4 R(2,3) 1.5032 estimate D2E/DX2 ! ! R5 R(2,6) 1.0937 estimate D2E/DX2 ! ! R6 R(3,7) 1.1182 estimate D2E/DX2 ! ! R7 R(3,11) 1.5364 estimate D2E/DX2 ! ! R8 R(3,21) 1.5356 estimate D2E/DX2 ! ! R9 R(4,8) 1.1182 estimate D2E/DX2 ! ! R10 R(4,10) 1.5364 estimate D2E/DX2 ! ! R11 R(4,18) 1.5356 estimate D2E/DX2 ! ! R12 R(9,10) 1.5117 estimate D2E/DX2 ! ! R13 R(9,13) 1.398 estimate D2E/DX2 ! ! R14 R(9,17) 1.2198 estimate D2E/DX2 ! ! R15 R(10,11) 1.5486 estimate D2E/DX2 ! ! R16 R(10,14) 1.1203 estimate D2E/DX2 ! ! R17 R(11,12) 1.5117 estimate D2E/DX2 ! ! R18 R(11,15) 1.1203 estimate D2E/DX2 ! ! R19 R(12,13) 1.398 estimate D2E/DX2 ! ! R20 R(12,16) 1.2198 estimate D2E/DX2 ! ! R21 R(18,19) 1.1193 estimate D2E/DX2 ! ! R22 R(18,20) 1.1194 estimate D2E/DX2 ! ! R23 R(18,21) 1.5261 estimate D2E/DX2 ! ! R24 R(21,22) 1.1193 estimate D2E/DX2 ! ! R25 R(21,23) 1.1194 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2552 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.0468 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.6978 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.2545 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.0472 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.6982 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2823 estimate D2E/DX2 ! ! A8 A(2,3,11) 108.1815 estimate D2E/DX2 ! ! A9 A(2,3,21) 107.5419 estimate D2E/DX2 ! ! A10 A(7,3,11) 110.3364 estimate D2E/DX2 ! ! A11 A(7,3,21) 111.3437 estimate D2E/DX2 ! ! A12 A(11,3,21) 106.9395 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.282 estimate D2E/DX2 ! ! A14 A(1,4,10) 108.1873 estimate D2E/DX2 ! ! A15 A(1,4,18) 107.538 estimate D2E/DX2 ! ! A16 A(8,4,10) 110.3355 estimate D2E/DX2 ! ! A17 A(8,4,18) 111.3448 estimate D2E/DX2 ! ! A18 A(10,4,18) 106.9376 estimate D2E/DX2 ! ! A19 A(10,9,13) 111.1174 estimate D2E/DX2 ! ! A20 A(10,9,17) 132.9964 estimate D2E/DX2 ! ! A21 A(13,9,17) 115.884 estimate D2E/DX2 ! ! A22 A(4,10,9) 112.2779 estimate D2E/DX2 ! ! A23 A(4,10,11) 109.5953 estimate D2E/DX2 ! ! A24 A(4,10,14) 109.949 estimate D2E/DX2 ! ! A25 A(9,10,11) 104.0872 estimate D2E/DX2 ! ! A26 A(9,10,14) 109.2843 estimate D2E/DX2 ! ! A27 A(11,10,14) 111.5459 estimate D2E/DX2 ! ! A28 A(3,11,10) 109.5937 estimate D2E/DX2 ! ! A29 A(3,11,12) 112.2818 estimate D2E/DX2 ! ! A30 A(3,11,15) 109.9499 estimate D2E/DX2 ! ! A31 A(10,11,12) 104.0856 estimate D2E/DX2 ! ! A32 A(10,11,15) 111.5458 estimate D2E/DX2 ! ! A33 A(12,11,15) 109.2827 estimate D2E/DX2 ! ! A34 A(11,12,13) 111.1173 estimate D2E/DX2 ! ! A35 A(11,12,16) 132.999 estimate D2E/DX2 ! ! A36 A(13,12,16) 115.8815 estimate D2E/DX2 ! ! A37 A(9,13,12) 109.583 estimate D2E/DX2 ! ! A38 A(4,18,19) 109.4971 estimate D2E/DX2 ! ! A39 A(4,18,20) 108.9057 estimate D2E/DX2 ! ! A40 A(4,18,21) 110.0499 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.647 estimate D2E/DX2 ! ! A42 A(19,18,21) 110.4228 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.2689 estimate D2E/DX2 ! ! A44 A(3,21,18) 110.0526 estimate D2E/DX2 ! ! A45 A(3,21,22) 109.4956 estimate D2E/DX2 ! ! A46 A(3,21,23) 108.9057 estimate D2E/DX2 ! ! A47 A(18,21,22) 110.422 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.2684 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.6471 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.007 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.865 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.8725 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.6463 estimate D2E/DX2 ! ! D6 D(2,1,4,10) -57.6455 estimate D2E/DX2 ! ! D7 D(2,1,4,18) 57.5321 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.4789 estimate D2E/DX2 ! ! D9 D(5,1,4,10) 122.4797 estimate D2E/DX2 ! ! D10 D(5,1,4,18) -122.3426 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.6415 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 57.6434 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -57.5355 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.4776 estimate D2E/DX2 ! ! D15 D(6,2,3,11) -122.4757 estimate D2E/DX2 ! ! D16 D(6,2,3,21) 122.3454 estimate D2E/DX2 ! ! D17 D(2,3,11,10) -54.8521 estimate D2E/DX2 ! ! D18 D(2,3,11,12) 60.3007 estimate D2E/DX2 ! ! D19 D(2,3,11,15) -177.8023 estimate D2E/DX2 ! ! D20 D(7,3,11,10) -178.0376 estimate D2E/DX2 ! ! D21 D(7,3,11,12) -62.8848 estimate D2E/DX2 ! ! D22 D(7,3,11,15) 59.0122 estimate D2E/DX2 ! ! D23 D(21,3,11,10) 60.721 estimate D2E/DX2 ! ! D24 D(21,3,11,12) 175.8738 estimate D2E/DX2 ! ! D25 D(21,3,11,15) -62.2293 estimate D2E/DX2 ! ! D26 D(2,3,21,18) 54.9601 estimate D2E/DX2 ! ! D27 D(2,3,21,22) 176.5117 estimate D2E/DX2 ! ! D28 D(2,3,21,23) -66.0249 estimate D2E/DX2 ! ! D29 D(7,3,21,18) 178.3591 estimate D2E/DX2 ! ! D30 D(7,3,21,22) -60.0892 estimate D2E/DX2 ! ! D31 D(7,3,21,23) 57.3741 estimate D2E/DX2 ! ! D32 D(11,3,21,18) -61.0396 estimate D2E/DX2 ! ! D33 D(11,3,21,22) 60.5121 estimate D2E/DX2 ! ! D34 D(11,3,21,23) 177.9754 estimate D2E/DX2 ! ! D35 D(1,4,10,9) -60.3312 estimate D2E/DX2 ! ! D36 D(1,4,10,11) 54.8223 estimate D2E/DX2 ! ! D37 D(1,4,10,14) 177.773 estimate D2E/DX2 ! ! D38 D(8,4,10,9) 62.8571 estimate D2E/DX2 ! ! D39 D(8,4,10,11) 178.0106 estimate D2E/DX2 ! ! D40 D(8,4,10,14) -59.0387 estimate D2E/DX2 ! ! D41 D(18,4,10,9) -175.9016 estimate D2E/DX2 ! ! D42 D(18,4,10,11) -60.7482 estimate D2E/DX2 ! ! D43 D(18,4,10,14) 62.2026 estimate D2E/DX2 ! ! D44 D(1,4,18,19) -176.5347 estimate D2E/DX2 ! ! D45 D(1,4,18,20) 66.0012 estimate D2E/DX2 ! ! D46 D(1,4,18,21) -54.9828 estimate D2E/DX2 ! ! D47 D(8,4,18,19) 60.0685 estimate D2E/DX2 ! ! D48 D(8,4,18,20) -57.3955 estimate D2E/DX2 ! ! D49 D(8,4,18,21) -178.3795 estimate D2E/DX2 ! ! D50 D(10,4,18,19) -60.5312 estimate D2E/DX2 ! ! D51 D(10,4,18,20) -177.9953 estimate D2E/DX2 ! ! D52 D(10,4,18,21) 61.0207 estimate D2E/DX2 ! ! D53 D(13,9,10,4) 119.0298 estimate D2E/DX2 ! ! D54 D(13,9,10,11) 0.5746 estimate D2E/DX2 ! ! D55 D(13,9,10,14) -118.6965 estimate D2E/DX2 ! ! D56 D(17,9,10,4) -61.5422 estimate D2E/DX2 ! ! D57 D(17,9,10,11) -179.9974 estimate D2E/DX2 ! ! D58 D(17,9,10,14) 60.7315 estimate D2E/DX2 ! ! D59 D(10,9,13,12) -0.9864 estimate D2E/DX2 ! ! D60 D(17,9,13,12) 179.4786 estimate D2E/DX2 ! ! D61 D(4,10,11,3) 0.0206 estimate D2E/DX2 ! ! D62 D(4,10,11,12) -120.2615 estimate D2E/DX2 ! ! D63 D(4,10,11,15) 122.0209 estimate D2E/DX2 ! ! D64 D(9,10,11,3) 120.2999 estimate D2E/DX2 ! ! D65 D(9,10,11,12) 0.0177 estimate D2E/DX2 ! ! D66 D(9,10,11,15) -117.6998 estimate D2E/DX2 ! ! D67 D(14,10,11,3) -121.9796 estimate D2E/DX2 ! ! D68 D(14,10,11,12) 117.7382 estimate D2E/DX2 ! ! D69 D(14,10,11,15) 0.0206 estimate D2E/DX2 ! ! D70 D(3,11,12,13) -119.0599 estimate D2E/DX2 ! ! D71 D(3,11,12,16) 61.5129 estimate D2E/DX2 ! ! D72 D(10,11,12,13) -0.6055 estimate D2E/DX2 ! ! D73 D(10,11,12,16) 179.9672 estimate D2E/DX2 ! ! D74 D(15,11,12,13) 118.6639 estimate D2E/DX2 ! ! D75 D(15,11,12,16) -60.7633 estimate D2E/DX2 ! ! D76 D(11,12,13,9) 0.9989 estimate D2E/DX2 ! ! D77 D(16,12,13,9) -179.4667 estimate D2E/DX2 ! ! D78 D(4,18,21,3) 0.0164 estimate D2E/DX2 ! ! D79 D(4,18,21,22) -120.9813 estimate D2E/DX2 ! ! D80 D(4,18,21,23) 120.1807 estimate D2E/DX2 ! ! D81 D(19,18,21,3) 121.0149 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.0172 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -118.8208 estimate D2E/DX2 ! ! D84 D(20,18,21,3) -120.1464 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.8558 estimate D2E/DX2 ! ! D86 D(20,18,21,23) 0.0178 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 1.019334 -0.671207 1.454602 2 6 0 1.019231 0.672819 1.454138 3 6 0 1.150880 1.289860 0.089752 4 6 0 1.151245 -1.289188 0.090663 5 1 0 0.936370 -1.314482 2.335200 6 1 0 0.936175 1.316695 2.334288 7 1 0 1.140654 2.407378 0.127040 8 1 0 1.141270 -2.406682 0.128750 9 6 0 -1.356640 -1.142603 -0.218942 10 6 0 -0.003165 -0.774399 -0.782737 11 6 0 -0.003578 0.774157 -0.783038 12 6 0 -1.357098 1.141821 -0.218957 13 8 0 -2.105931 -0.000545 0.078600 14 1 0 0.089757 -1.185997 -1.820521 15 1 0 0.088751 1.185400 -1.821016 16 8 0 -1.901537 2.209454 0.008210 17 8 0 -1.900688 -2.210482 0.008008 18 6 0 2.452488 -0.762749 -0.531997 19 1 0 2.551981 -1.153816 -1.576020 20 1 0 3.320302 -1.150065 0.059604 21 6 0 2.452156 0.763302 -0.532752 22 1 0 2.551167 1.153364 -1.577197 23 1 0 3.319987 1.151571 0.058196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344026 0.000000 3 C 2.392886 1.503203 0.000000 4 C 1.503207 2.392899 2.579048 0.000000 5 H 1.093681 2.175431 3.445381 2.254941 0.000000 6 H 2.175435 1.093681 2.254941 3.445393 2.631177 7 H 3.354821 2.187379 1.118187 3.696760 4.332429 8 H 2.187379 3.354828 3.696760 1.118187 2.470487 9 C 2.944183 3.426327 3.507111 2.531172 3.436725 10 C 2.462080 2.853654 2.520758 1.536391 3.300901 11 C 2.853499 2.461984 1.536387 2.520786 3.869021 12 C 3.425682 2.943832 2.531239 3.506773 4.221035 13 O 3.480007 3.480253 3.503154 3.502848 4.009273 14 H 3.443189 3.878468 3.302271 2.188614 4.243027 15 H 3.878485 3.443133 2.188622 3.302574 4.923616 16 O 4.349913 3.603171 3.188973 4.644004 5.087900 17 O 3.603960 4.350936 4.644475 3.189030 3.777239 18 C 2.451303 2.838981 2.508776 1.535603 3.289961 19 H 3.430246 3.855875 3.272527 2.181334 4.234815 20 H 2.733089 3.250009 3.265047 2.173736 3.299773 21 C 2.839079 2.451366 1.535609 2.508731 3.852265 22 H 3.855824 3.430269 2.181319 3.272247 4.899457 23 H 3.250457 2.733374 2.173740 3.265241 4.116770 6 7 8 9 10 6 H 0.000000 7 H 2.470495 0.000000 8 H 4.332436 4.814060 0.000000 9 C 4.221863 4.354141 2.821053 0.000000 10 C 3.869222 3.501388 2.192005 1.511732 0.000000 11 C 3.300788 2.192013 3.501396 2.413079 1.548556 12 C 3.436385 2.821367 4.353690 2.284424 2.413065 13 O 4.009696 4.042370 4.041822 1.397950 2.400495 14 H 4.923650 4.220157 2.528915 2.158472 1.120287 15 H 4.242867 2.528765 4.220478 3.174176 2.219749 16 O 3.776277 3.050938 5.530092 3.403645 3.623919 17 O 5.089238 5.530693 3.050669 1.219779 2.507629 18 C 3.852127 3.493557 2.204177 3.840801 2.468448 19 H 4.899466 4.192178 2.542837 4.137524 2.702226 20 H 4.116206 4.172627 2.516356 4.685235 3.449072 21 C 3.290040 2.204166 3.493538 4.270583 2.907855 22 H 4.234925 2.542936 4.191896 4.731519 3.297279 23 H 3.300064 2.516204 4.172883 5.216405 3.931904 11 12 13 14 15 11 C 0.000000 12 C 1.511748 0.000000 13 O 2.400515 1.397960 0.000000 14 H 2.219749 3.174450 3.135762 0.000000 15 H 1.120287 2.158465 3.135544 2.371397 0.000000 16 O 2.507668 1.219778 2.220547 4.340345 2.890675 17 O 3.623927 3.403665 2.220570 2.890495 4.339955 18 C 2.908154 4.270635 4.661863 2.724322 3.323268 19 H 3.297997 4.732068 5.075820 2.474543 3.405797 20 H 3.932029 5.216168 5.546689 3.737992 4.408407 21 C 2.468479 3.840854 4.661906 3.322506 2.724605 22 H 2.702075 4.137570 5.075602 3.404461 2.474665 23 H 3.449087 4.685300 5.546925 4.407742 3.738110 16 17 18 19 20 16 O 0.000000 17 O 4.419936 0.000000 18 C 5.299372 4.619272 0.000000 19 H 5.801310 4.842721 1.119293 0.000000 20 H 6.209397 5.327840 1.119422 1.807096 0.000000 21 C 4.619376 5.299346 1.526051 2.184883 2.183011 22 H 4.843079 5.800633 2.184873 2.307180 2.928561 23 H 5.327845 6.209780 2.183003 2.928362 2.301636 21 22 23 21 C 0.000000 22 H 1.119293 0.000000 23 H 1.119421 1.807096 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 0.950506 -0.671497 1.453473 2 6 0 0.950826 0.672529 1.452982 3 6 0 1.067633 1.289504 0.087215 4 6 0 1.067186 -1.289544 0.088176 5 1 0 0.877043 -1.314730 2.334945 6 1 0 0.877676 1.316447 2.333980 7 1 0 1.058175 2.407026 0.124590 8 1 0 1.057275 -2.407034 0.126394 9 6 0 -1.443911 -1.142164 -0.193785 10 6 0 -0.096612 -0.774402 -0.772464 11 6 0 -0.096534 0.774154 -0.772793 12 6 0 -1.443641 1.142260 -0.193843 13 8 0 -2.189514 0.000138 0.111969 14 1 0 -0.015259 -1.186048 -1.811200 15 1 0 -0.015514 1.185349 -1.811734 16 8 0 -1.985204 2.210070 0.039285 17 8 0 -1.985766 -2.209866 0.039167 18 6 0 2.361658 -0.763531 -0.548792 19 1 0 2.449519 -1.154648 -1.593839 20 1 0 3.235813 -1.151114 0.033221 21 6 0 2.361804 0.762520 -0.549575 22 1 0 2.449428 1.152532 -1.595056 23 1 0 3.236217 1.150522 0.031768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082379 0.8897510 0.6634756 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 831.5439376781 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= 7.62D-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) = -612.747518726 A.U. after 15 cycles NFock= 15 Conv=0.69D-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 -- -19.21451 -19.15433 -19.15433 -10.33427 -10.33425 Alpha occ. eigenvalues -- -10.23829 -10.23810 -10.22320 -10.22317 -10.20954 Alpha occ. eigenvalues -- -10.20932 -10.20496 -10.20414 -1.13093 -1.05600 Alpha occ. eigenvalues -- -1.01391 -0.90778 -0.80263 -0.79167 -0.76552 Alpha occ. eigenvalues -- -0.68796 -0.63749 -0.62873 -0.61122 -0.57674 Alpha occ. eigenvalues -- -0.54583 -0.51428 -0.50564 -0.47836 -0.46476 Alpha occ. eigenvalues -- -0.46273 -0.44150 -0.43450 -0.43301 -0.42025 Alpha occ. eigenvalues -- -0.41141 -0.40774 -0.40078 -0.37903 -0.37008 Alpha occ. eigenvalues -- -0.34368 -0.33706 -0.31898 -0.31719 -0.30132 Alpha occ. eigenvalues -- -0.27021 -0.26957 Alpha virt. eigenvalues -- -0.03048 -0.01489 -0.00600 0.05353 0.08404 Alpha virt. eigenvalues -- 0.10025 0.11208 0.11699 0.13380 0.14388 Alpha virt. eigenvalues -- 0.15040 0.16335 0.16890 0.17095 0.18183 Alpha virt. eigenvalues -- 0.19259 0.20408 0.20449 0.22496 0.25360 Alpha virt. eigenvalues -- 0.25732 0.27374 0.31968 0.32572 0.32693 Alpha virt. eigenvalues -- 0.37335 0.39767 0.41388 0.44056 0.46935 Alpha virt. eigenvalues -- 0.49051 0.51771 0.54083 0.54879 0.55889 Alpha virt. eigenvalues -- 0.57373 0.58343 0.59793 0.60745 0.61802 Alpha virt. eigenvalues -- 0.62000 0.64756 0.65355 0.65577 0.67336 Alpha virt. eigenvalues -- 0.68139 0.71200 0.72359 0.72722 0.77021 Alpha virt. eigenvalues -- 0.78641 0.79638 0.79647 0.81256 0.82132 Alpha virt. eigenvalues -- 0.82293 0.82639 0.83172 0.84296 0.85401 Alpha virt. eigenvalues -- 0.85947 0.86663 0.90242 0.91280 0.91892 Alpha virt. eigenvalues -- 0.92041 0.95637 0.97163 0.97558 0.98327 Alpha virt. eigenvalues -- 1.00409 1.04316 1.05272 1.08670 1.09413 Alpha virt. eigenvalues -- 1.15866 1.18449 1.19117 1.24218 1.24322 Alpha virt. eigenvalues -- 1.27299 1.31094 1.32841 1.40076 1.40173 Alpha virt. eigenvalues -- 1.41781 1.49938 1.53312 1.55305 1.60292 Alpha virt. eigenvalues -- 1.63632 1.64381 1.67429 1.69504 1.70164 Alpha virt. eigenvalues -- 1.71141 1.72496 1.73152 1.74260 1.74551 Alpha virt. eigenvalues -- 1.77728 1.78847 1.81871 1.82640 1.83590 Alpha virt. eigenvalues -- 1.83824 1.85015 1.87886 1.90920 1.91705 Alpha virt. eigenvalues -- 1.94593 1.94947 1.95800 1.97690 1.98758 Alpha virt. eigenvalues -- 2.00515 2.04214 2.04843 2.09054 2.11196 Alpha virt. eigenvalues -- 2.13957 2.15375 2.22867 2.24540 2.25174 Alpha virt. eigenvalues -- 2.28036 2.28750 2.34909 2.37750 2.39428 Alpha virt. eigenvalues -- 2.39466 2.41822 2.42249 2.44537 2.47489 Alpha virt. eigenvalues -- 2.51818 2.56700 2.59263 2.62337 2.63308 Alpha virt. eigenvalues -- 2.64666 2.69632 2.70486 2.71814 2.72905 Alpha virt. eigenvalues -- 2.76268 2.76429 2.81336 2.85651 2.86722 Alpha virt. eigenvalues -- 2.93828 2.98118 3.00966 3.12690 3.20912 Alpha virt. eigenvalues -- 4.01173 4.07938 4.14199 4.17808 4.24187 Alpha virt. eigenvalues -- 4.36302 4.43327 4.43671 4.54948 4.60939 Alpha virt. eigenvalues -- 4.61916 4.90737 4.97213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964964 0.659060 -0.050877 0.385146 0.369933 -0.042194 2 C 0.659060 4.964929 0.385165 -0.050869 -0.042194 0.369934 3 C -0.050877 0.385165 4.933030 0.002026 0.005083 -0.043716 4 C 0.385146 -0.050869 0.002026 4.933071 -0.043716 0.005083 5 H 0.369933 -0.042194 0.005083 -0.043716 0.562444 -0.005535 6 H -0.042194 0.369934 -0.043716 0.005083 -0.005535 0.562438 7 H 0.006112 -0.034249 0.372771 -0.000180 -0.000108 -0.005879 8 H -0.034248 0.006111 -0.000180 0.372775 -0.005878 -0.000108 9 C -0.001659 0.001761 0.000656 -0.027528 0.000960 -0.000020 10 C -0.036524 -0.032389 -0.038221 0.342411 0.003344 -0.000142 11 C -0.032380 -0.036531 0.342424 -0.038215 -0.000142 0.003344 12 C 0.001759 -0.001651 -0.027542 0.000653 -0.000020 0.000960 13 O -0.000217 -0.000225 0.000018 0.000011 -0.000024 -0.000024 14 H 0.004877 0.000950 0.001729 -0.025077 -0.000169 0.000018 15 H 0.000951 0.004877 -0.025068 0.001732 0.000018 -0.000169 16 O -0.000054 -0.001078 0.001287 -0.000012 0.000000 -0.000096 17 O -0.001077 -0.000053 -0.000013 0.001281 -0.000095 0.000000 18 C -0.040443 -0.030915 -0.040262 0.370661 0.003359 -0.000117 19 H 0.005347 0.000916 0.001258 -0.035676 -0.000174 0.000018 20 H -0.004022 0.002014 0.001568 -0.031567 0.000530 -0.000016 21 C -0.030922 -0.040435 0.370646 -0.040268 -0.000117 0.003360 22 H 0.000916 0.005346 -0.035682 0.001254 0.000018 -0.000174 23 H 0.002013 -0.004022 -0.031558 0.001572 -0.000016 0.000529 7 8 9 10 11 12 1 C 0.006112 -0.034248 -0.001659 -0.036524 -0.032380 0.001759 2 C -0.034249 0.006111 0.001761 -0.032389 -0.036531 -0.001651 3 C 0.372771 -0.000180 0.000656 -0.038221 0.342424 -0.027542 4 C -0.000180 0.372775 -0.027528 0.342411 -0.038215 0.000653 5 H -0.000108 -0.005878 0.000960 0.003344 -0.000142 -0.000020 6 H -0.005879 -0.000108 -0.000020 -0.000142 0.003344 0.000960 7 H 0.579655 0.000004 -0.000059 0.005613 -0.042354 -0.002453 8 H 0.000004 0.579642 -0.002453 -0.042366 0.005612 -0.000059 9 C -0.000059 -0.002453 4.393685 0.271252 -0.038558 -0.018310 10 C 0.005613 -0.042366 0.271252 5.437175 0.248680 -0.038564 11 C -0.042354 0.005612 -0.038558 0.248680 5.437165 0.271250 12 C -0.002453 -0.000059 -0.018310 -0.038564 0.271250 4.393696 13 O 0.000112 0.000112 0.219646 -0.086717 -0.086721 0.219649 14 H -0.000145 -0.002473 -0.025950 0.346675 -0.028292 0.003163 15 H -0.002477 -0.000145 0.003162 -0.028293 0.346668 -0.025951 16 O 0.003496 0.000001 0.000402 0.002596 -0.067163 0.599204 17 O 0.000001 0.003499 0.599207 -0.067163 0.002597 0.000402 18 C 0.005228 -0.034521 0.004495 -0.043264 -0.025246 -0.000048 19 H -0.000152 -0.002159 0.000115 -0.006018 0.001515 -0.000014 20 H -0.000135 -0.002660 -0.000114 0.005126 0.000298 0.000010 21 C -0.034523 0.005229 -0.000048 -0.025248 -0.043265 0.004496 22 H -0.002157 -0.000152 -0.000014 0.001517 -0.006018 0.000116 23 H -0.002663 -0.000135 0.000010 0.000297 0.005125 -0.000114 13 14 15 16 17 18 1 C -0.000217 0.004877 0.000951 -0.000054 -0.001077 -0.040443 2 C -0.000225 0.000950 0.004877 -0.001078 -0.000053 -0.030915 3 C 0.000018 0.001729 -0.025068 0.001287 -0.000013 -0.040262 4 C 0.000011 -0.025077 0.001732 -0.000012 0.001281 0.370661 5 H -0.000024 -0.000169 0.000018 0.000000 -0.000095 0.003359 6 H -0.000024 0.000018 -0.000169 -0.000096 0.000000 -0.000117 7 H 0.000112 -0.000145 -0.002477 0.003496 0.000001 0.005228 8 H 0.000112 -0.002473 -0.000145 0.000001 0.003499 -0.034521 9 C 0.219646 -0.025950 0.003162 0.000402 0.599207 0.004495 10 C -0.086717 0.346675 -0.028293 0.002596 -0.067163 -0.043264 11 C -0.086721 -0.028292 0.346668 -0.067163 0.002597 -0.025246 12 C 0.219649 0.003163 -0.025951 0.599204 0.000402 -0.000048 13 O 8.314847 0.001489 0.001488 -0.079703 -0.079699 -0.000099 14 H 0.001489 0.548155 -0.005489 -0.000034 -0.000866 -0.005688 15 H 0.001488 -0.005489 0.548143 -0.000867 -0.000034 0.000302 16 O -0.079703 -0.000034 -0.000867 7.990337 -0.000044 -0.000004 17 O -0.079699 -0.000866 -0.000034 -0.000044 7.990337 0.000042 18 C -0.000099 -0.005688 0.000302 -0.000004 0.000042 5.089478 19 H 0.000001 0.005270 -0.000503 0.000000 0.000000 0.361345 20 H 0.000001 0.000038 0.000012 0.000000 0.000000 0.370710 21 C -0.000099 0.000303 -0.005682 0.000042 -0.000004 0.348015 22 H 0.000001 -0.000504 0.005268 0.000000 0.000000 -0.034677 23 H 0.000001 0.000012 0.000038 0.000000 0.000000 -0.031930 19 20 21 22 23 1 C 0.005347 -0.004022 -0.030922 0.000916 0.002013 2 C 0.000916 0.002014 -0.040435 0.005346 -0.004022 3 C 0.001258 0.001568 0.370646 -0.035682 -0.031558 4 C -0.035676 -0.031567 -0.040268 0.001254 0.001572 5 H -0.000174 0.000530 -0.000117 0.000018 -0.000016 6 H 0.000018 -0.000016 0.003360 -0.000174 0.000529 7 H -0.000152 -0.000135 -0.034523 -0.002157 -0.002663 8 H -0.002159 -0.002660 0.005229 -0.000152 -0.000135 9 C 0.000115 -0.000114 -0.000048 -0.000014 0.000010 10 C -0.006018 0.005126 -0.025248 0.001517 0.000297 11 C 0.001515 0.000298 -0.043265 -0.006018 0.005125 12 C -0.000014 0.000010 0.004496 0.000116 -0.000114 13 O 0.000001 0.000001 -0.000099 0.000001 0.000001 14 H 0.005270 0.000038 0.000303 -0.000504 0.000012 15 H -0.000503 0.000012 -0.005682 0.005268 0.000038 16 O 0.000000 0.000000 0.000042 0.000000 0.000000 17 O 0.000000 0.000000 -0.000004 0.000000 0.000000 18 C 0.361345 0.370710 0.348015 -0.034677 -0.031930 19 H 0.603025 -0.031521 -0.034678 -0.009455 0.004245 20 H -0.031521 0.576879 -0.031930 0.004247 -0.011207 21 C -0.034678 -0.031930 5.089495 0.361345 0.370711 22 H -0.009455 0.004247 0.361345 0.603036 -0.031521 23 H 0.004245 -0.011207 0.370711 -0.031521 0.576869 Mulliken charges: 1 1 C -0.126461 2 C -0.126453 3 C -0.124544 4 C -0.124567 5 H 0.152498 6 H 0.152502 7 H 0.154543 8 H 0.154554 9 C 0.619363 10 C -0.219779 11 C -0.219795 12 C 0.619369 13 O -0.423847 14 H 0.182009 15 H 0.182019 16 O -0.448312 17 O -0.448319 18 C -0.266424 19 H 0.137295 20 H 0.151740 21 C -0.266426 22 H 0.137290 23 H 0.151744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026037 2 C 0.026049 3 C 0.029998 4 C 0.029987 9 C 0.619363 10 C -0.037770 11 C -0.037776 12 C 0.619369 13 O -0.423847 16 O -0.448312 17 O -0.448319 18 C 0.022612 21 C 0.022608 Electronic spatial extent (au): = 1856.1162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4145 Y= -0.0004 Z= -1.5262 Tot= 5.6255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4081 YY= -82.8776 ZZ= -68.7612 XY= -0.0004 XZ= 2.3157 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7258 YY= -4.1953 ZZ= 9.9211 XY= -0.0004 XZ= 2.3157 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8173 YYY= -0.0003 ZZZ= -0.1002 XYY= 24.7602 XXY= 0.0080 XXZ= -4.8175 XZZ= -7.7723 YZZ= -0.0009 YYZ= 1.1461 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1286.5672 YYYY= -831.9256 ZZZZ= -327.1565 XXXY= -0.0135 XXXZ= 10.2692 YYYX= 0.0078 YYYZ= 0.0016 ZZZX= 0.1457 ZZZY= -0.0013 XXYY= -387.1384 XXZZ= -263.7675 YYZZ= -172.3601 XXYZ= -0.0015 YYXZ= 6.3887 ZZXY= -0.0008 N-N= 8.315439376781D+02 E-N=-3.090161906450D+03 KE= 6.070163620959D+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 -0.001501617 0.002036165 0.010311307 2 6 -0.001498979 -0.002028563 0.010315136 3 6 0.002050639 0.021739883 0.003984256 4 6 0.002062314 -0.021735432 0.003998502 5 1 0.000248619 0.006165680 -0.001920799 6 1 0.000247880 -0.006167507 -0.001916746 7 1 -0.000752932 -0.015118968 -0.000935411 8 1 -0.000755483 0.015117986 -0.000948027 9 6 -0.046550270 -0.026318104 0.014506550 10 6 -0.004221385 -0.002396529 -0.017680650 11 6 -0.004218388 0.002385840 -0.017676888 12 6 -0.046560841 0.026298848 0.014525785 13 8 0.028663063 0.000003041 -0.010988958 14 1 -0.002796505 0.003485834 0.013952169 15 1 -0.002789471 -0.003485891 0.013950373 16 8 0.030345661 -0.018769349 -0.011307058 17 8 0.030334172 0.018785540 -0.011293004 18 6 0.019790918 -0.020178074 -0.008667471 19 1 0.000499785 0.002649354 0.013047153 20 1 -0.011441956 0.003040225 -0.009809939 21 6 0.019782404 0.020179408 -0.008692660 22 1 0.000505204 -0.002635163 0.013050101 23 1 -0.011442832 -0.003054222 -0.009803722 ------------------------------------------------------------------- Cartesian Forces: Max 0.046560841 RMS 0.014898728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032079553 RMS 0.006658475 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 --- 0.00417 0.00622 0.00768 0.00815 0.01217 Eigenvalues --- 0.01297 0.01716 0.01960 0.02013 0.02818 Eigenvalues --- 0.03100 0.03748 0.04222 0.04507 0.04566 Eigenvalues --- 0.04882 0.05036 0.05048 0.05122 0.05527 Eigenvalues --- 0.05658 0.06445 0.07529 0.07879 0.07879 Eigenvalues --- 0.08104 0.08173 0.08780 0.09473 0.10571 Eigenvalues --- 0.12246 0.16000 0.16000 0.16197 0.18676 Eigenvalues --- 0.21397 0.24667 0.24690 0.24999 0.24999 Eigenvalues --- 0.26722 0.26990 0.28554 0.28905 0.29112 Eigenvalues --- 0.29797 0.30979 0.31300 0.31535 0.31535 Eigenvalues --- 0.31622 0.31623 0.31636 0.31636 0.31748 Eigenvalues --- 0.31748 0.34391 0.34391 0.42333 0.44640 Eigenvalues --- 0.50346 0.95481 0.95482 RFO step: Lambda=-1.99148187D-02 EMin= 4.17176358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02718404 RMS(Int)= 0.00090433 Iteration 2 RMS(Cart)= 0.00091485 RMS(Int)= 0.00021049 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00021049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53984 -0.00453 0.00000 -0.01085 -0.01089 2.52896 R2 2.84065 0.00924 0.00000 0.02497 0.02496 2.86560 R3 2.06676 -0.00519 0.00000 -0.01427 -0.01427 2.05249 R4 2.84064 0.00924 0.00000 0.02498 0.02496 2.86560 R5 2.06676 -0.00519 0.00000 -0.01427 -0.01427 2.05249 R6 2.11307 -0.01513 0.00000 -0.04486 -0.04486 2.06821 R7 2.90335 0.01130 0.00000 0.03605 0.03602 2.93937 R8 2.90188 0.00949 0.00000 0.03329 0.03333 2.93521 R9 2.11307 -0.01513 0.00000 -0.04486 -0.04486 2.06821 R10 2.90336 0.01130 0.00000 0.03607 0.03604 2.93939 R11 2.90187 0.00949 0.00000 0.03330 0.03334 2.93521 R12 2.85676 0.00088 0.00000 0.00163 0.00160 2.85836 R13 2.64174 -0.00285 0.00000 -0.00356 -0.00347 2.63827 R14 2.30505 -0.03208 0.00000 -0.03291 -0.03291 2.27214 R15 2.92635 0.00265 0.00000 0.00242 0.00222 2.92857 R16 2.11704 -0.01444 0.00000 -0.04306 -0.04306 2.07398 R17 2.85679 0.00088 0.00000 0.00161 0.00159 2.85838 R18 2.11704 -0.01443 0.00000 -0.04305 -0.04305 2.07399 R19 2.64176 -0.00285 0.00000 -0.00356 -0.00347 2.63829 R20 2.30505 -0.03208 0.00000 -0.03291 -0.03291 2.27214 R21 2.11516 -0.01305 0.00000 -0.03882 -0.03882 2.07634 R22 2.11540 -0.01510 0.00000 -0.04493 -0.04493 2.07047 R23 2.88382 0.01388 0.00000 0.05099 0.05112 2.93494 R24 2.11516 -0.01305 0.00000 -0.03882 -0.03882 2.07634 R25 2.11540 -0.01510 0.00000 -0.04493 -0.04493 2.07047 A1 1.99413 0.00101 0.00000 0.00132 0.00128 1.99541 A2 2.19993 -0.00448 0.00000 -0.02276 -0.02274 2.17719 A3 2.08912 0.00347 0.00000 0.02144 0.02146 2.11058 A4 1.99412 0.00101 0.00000 0.00132 0.00128 1.99539 A5 2.19994 -0.00448 0.00000 -0.02276 -0.02274 2.17720 A6 2.08913 0.00347 0.00000 0.02145 0.02147 2.11060 A7 1.95970 0.00073 0.00000 -0.00010 -0.00012 1.95957 A8 1.88812 -0.00103 0.00000 0.00290 0.00291 1.89103 A9 1.87696 0.00116 0.00000 0.00917 0.00917 1.88613 A10 1.92573 -0.00074 0.00000 -0.00869 -0.00865 1.91708 A11 1.94331 -0.00155 0.00000 -0.00197 -0.00195 1.94136 A12 1.86645 0.00153 0.00000 -0.00084 -0.00095 1.86549 A13 1.95969 0.00073 0.00000 -0.00009 -0.00012 1.95957 A14 1.88822 -0.00103 0.00000 0.00289 0.00290 1.89112 A15 1.87689 0.00116 0.00000 0.00917 0.00916 1.88606 A16 1.92572 -0.00074 0.00000 -0.00869 -0.00866 1.91706 A17 1.94333 -0.00155 0.00000 -0.00197 -0.00195 1.94139 A18 1.86641 0.00153 0.00000 -0.00082 -0.00094 1.86548 A19 1.93936 -0.00728 0.00000 -0.03136 -0.03142 1.90795 A20 2.32123 -0.01854 0.00000 -0.06639 -0.06648 2.25475 A21 2.02256 0.02582 0.00000 0.09794 0.09782 2.12038 A22 1.95962 -0.00044 0.00000 0.00619 0.00626 1.96588 A23 1.91280 -0.00036 0.00000 -0.00186 -0.00184 1.91096 A24 1.91897 0.00013 0.00000 -0.00377 -0.00376 1.91521 A25 1.81666 0.00168 0.00000 0.01010 0.01003 1.82670 A26 1.90737 -0.00202 0.00000 -0.02081 -0.02086 1.88651 A27 1.94684 0.00108 0.00000 0.01109 0.01101 1.95785 A28 1.91277 -0.00035 0.00000 -0.00183 -0.00181 1.91097 A29 1.95969 -0.00045 0.00000 0.00613 0.00620 1.96589 A30 1.91899 0.00013 0.00000 -0.00374 -0.00372 1.91527 A31 1.81664 0.00168 0.00000 0.01011 0.01004 1.82668 A32 1.94684 0.00108 0.00000 0.01107 0.01098 1.95782 A33 1.90734 -0.00202 0.00000 -0.02081 -0.02086 1.88649 A34 1.93936 -0.00728 0.00000 -0.03136 -0.03142 1.90794 A35 2.32127 -0.01855 0.00000 -0.06642 -0.06651 2.25476 A36 2.02251 0.02583 0.00000 0.09798 0.09786 2.12037 A37 1.91258 0.01119 0.00000 0.04270 0.04290 1.95549 A38 1.91109 0.00050 0.00000 0.00183 0.00185 1.91294 A39 1.90076 0.00030 0.00000 0.00004 0.00007 1.90083 A40 1.92073 -0.00222 0.00000 -0.01050 -0.01043 1.91030 A41 1.87879 -0.00179 0.00000 -0.01824 -0.01830 1.86050 A42 1.92724 0.00178 0.00000 0.01279 0.01272 1.93997 A43 1.92456 0.00144 0.00000 0.01383 0.01385 1.93840 A44 1.92078 -0.00222 0.00000 -0.01052 -0.01045 1.91033 A45 1.91106 0.00050 0.00000 0.00182 0.00184 1.91290 A46 1.90076 0.00030 0.00000 0.00006 0.00008 1.90085 A47 1.92723 0.00178 0.00000 0.01279 0.01272 1.93995 A48 1.92455 0.00144 0.00000 0.01384 0.01386 1.93841 A49 1.87880 -0.00179 0.00000 -0.01825 -0.01830 1.86049 D1 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D2 -3.13924 -0.00035 0.00000 -0.00256 -0.00249 3.14145 D3 3.13937 0.00034 0.00000 0.00253 0.00246 -3.14136 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -3.13542 0.00064 0.00000 0.00966 0.00964 -3.12578 D6 -1.00610 -0.00054 0.00000 0.00066 0.00067 -1.00543 D7 1.00412 0.00132 0.00000 0.00586 0.00580 1.00992 D8 0.00836 0.00033 0.00000 0.00735 0.00733 0.01569 D9 2.13767 -0.00085 0.00000 -0.00165 -0.00164 2.13604 D10 -2.13528 0.00101 0.00000 0.00354 0.00348 -2.13180 D11 3.13534 -0.00064 0.00000 -0.00965 -0.00963 3.12570 D12 1.00607 0.00054 0.00000 -0.00066 -0.00068 1.00539 D13 -1.00418 -0.00132 0.00000 -0.00584 -0.00578 -1.00997 D14 -0.00833 -0.00033 0.00000 -0.00734 -0.00732 -0.01566 D15 -2.13760 0.00085 0.00000 0.00164 0.00163 -2.13597 D16 2.13533 -0.00101 0.00000 -0.00354 -0.00348 2.13185 D17 -0.95735 0.00034 0.00000 0.00241 0.00238 -0.95497 D18 1.05245 0.00193 0.00000 0.01730 0.01730 1.06974 D19 -3.10324 -0.00086 0.00000 -0.00776 -0.00771 -3.11095 D20 -3.10734 0.00058 0.00000 0.00614 0.00610 -3.10124 D21 -1.09755 0.00217 0.00000 0.02103 0.02103 -1.07652 D22 1.02996 -0.00062 0.00000 -0.00404 -0.00398 1.02597 D23 1.05978 0.00196 0.00000 0.01409 0.01402 1.07380 D24 3.06958 0.00355 0.00000 0.02898 0.02894 3.09851 D25 -1.08611 0.00076 0.00000 0.00392 0.00393 -1.08218 D26 0.95923 -0.00061 0.00000 -0.00100 -0.00093 0.95830 D27 3.08071 0.00051 0.00000 0.00933 0.00934 3.09006 D28 -1.15235 -0.00119 0.00000 -0.01157 -0.01156 -1.16392 D29 3.11295 0.00010 0.00000 0.00384 0.00390 3.11685 D30 -1.04876 0.00122 0.00000 0.01417 0.01418 -1.03458 D31 1.00137 -0.00048 0.00000 -0.00674 -0.00673 0.99463 D32 -1.06534 -0.00075 0.00000 -0.00847 -0.00838 -1.07372 D33 1.05613 0.00036 0.00000 0.00186 0.00190 1.05803 D34 3.10626 -0.00134 0.00000 -0.01904 -0.01901 3.08725 D35 -1.05298 -0.00193 0.00000 -0.01722 -0.01722 -1.07020 D36 0.95683 -0.00034 0.00000 -0.00233 -0.00230 0.95453 D37 3.10272 0.00086 0.00000 0.00783 0.00777 3.11050 D38 1.09706 -0.00217 0.00000 -0.02095 -0.02095 1.07611 D39 3.10687 -0.00058 0.00000 -0.00606 -0.00603 3.10084 D40 -1.03042 0.00062 0.00000 0.00410 0.00404 -1.02638 D41 -3.07006 -0.00354 0.00000 -0.02890 -0.02886 -3.09892 D42 -1.06026 -0.00196 0.00000 -0.01401 -0.01393 -1.07419 D43 1.08564 -0.00075 0.00000 -0.00385 -0.00386 1.08178 D44 -3.08111 -0.00051 0.00000 -0.00932 -0.00933 -3.09044 D45 1.15194 0.00119 0.00000 0.01159 0.01158 1.16352 D46 -0.95963 0.00061 0.00000 0.00103 0.00097 -0.95867 D47 1.04839 -0.00121 0.00000 -0.01415 -0.01416 1.03423 D48 -1.00174 0.00048 0.00000 0.00675 0.00675 -0.99499 D49 -3.11331 -0.00010 0.00000 -0.00380 -0.00387 -3.11718 D50 -1.05647 -0.00036 0.00000 -0.00185 -0.00188 -1.05835 D51 -3.10660 0.00133 0.00000 0.01905 0.01902 -3.08758 D52 1.06501 0.00075 0.00000 0.00850 0.00841 1.07342 D53 2.07746 0.00027 0.00000 0.00072 0.00069 2.07815 D54 0.01003 -0.00010 0.00000 -0.00628 -0.00648 0.00354 D55 -2.07165 -0.00129 0.00000 -0.01460 -0.01449 -2.08614 D56 -1.07411 0.00115 0.00000 0.02745 0.02701 -1.04710 D57 -3.14155 0.00079 0.00000 0.02045 0.01984 -3.12171 D58 1.05996 -0.00040 0.00000 0.01213 0.01183 1.07180 D59 -0.01722 0.00003 0.00000 0.01011 0.01074 -0.00647 D60 3.13249 -0.00044 0.00000 -0.01074 -0.01223 3.12026 D61 0.00036 0.00000 0.00000 -0.00006 -0.00006 0.00030 D62 -2.09896 -0.00024 0.00000 -0.01199 -0.01210 -2.11106 D63 2.12967 0.00064 0.00000 0.00133 0.00132 2.13099 D64 2.09963 0.00024 0.00000 0.01192 0.01204 2.11167 D65 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D66 -2.05425 0.00089 0.00000 0.01331 0.01342 -2.04083 D67 -2.12895 -0.00064 0.00000 -0.00140 -0.00138 -2.13033 D68 2.05492 -0.00089 0.00000 -0.01333 -0.01343 2.04149 D69 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D70 -2.07799 -0.00027 0.00000 -0.00071 -0.00067 -2.07866 D71 1.07360 -0.00115 0.00000 -0.02740 -0.02696 1.04665 D72 -0.01057 0.00010 0.00000 0.00631 0.00651 -0.00406 D73 3.14102 -0.00078 0.00000 -0.02038 -0.01977 3.12125 D74 2.07108 0.00129 0.00000 0.01461 0.01450 2.08558 D75 -1.06052 0.00041 0.00000 -0.01208 -0.01178 -1.07230 D76 0.01743 -0.00003 0.00000 -0.01012 -0.01075 0.00668 D77 -3.13228 0.00044 0.00000 0.01069 0.01217 -3.12011 D78 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D79 -2.11152 -0.00033 0.00000 -0.00373 -0.00368 -2.11521 D80 2.09755 -0.00013 0.00000 0.00214 0.00214 2.09969 D81 2.11211 0.00033 0.00000 0.00370 0.00365 2.11576 D82 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D83 -2.07381 0.00020 0.00000 0.00586 0.00582 -2.06800 D84 -2.09695 0.00013 0.00000 -0.00217 -0.00217 -2.09912 D85 2.07443 -0.00020 0.00000 -0.00587 -0.00583 2.06860 D86 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 Item Value Threshold Converged? Maximum Force 0.032080 0.000450 NO RMS Force 0.006658 0.000300 NO Maximum Displacement 0.124972 0.001800 NO RMS Displacement 0.026866 0.001200 NO Predicted change in Energy=-1.068731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022132 -0.668341 1.476977 2 6 0 1.022002 0.669925 1.476526 3 6 0 1.148036 1.294166 0.100320 4 6 0 1.148427 -1.293507 0.101214 5 1 0 0.940539 -1.287045 2.365924 6 1 0 0.940284 1.289216 2.365053 7 1 0 1.128334 2.387809 0.137462 8 1 0 1.129004 -2.387128 0.139118 9 6 0 -1.379067 -1.158101 -0.233266 10 6 0 -0.022482 -0.775014 -0.781732 11 6 0 -0.022871 0.774719 -0.782050 12 6 0 -1.379497 1.157329 -0.233328 13 8 0 -2.104520 -0.000519 0.054580 14 1 0 0.065180 -1.189462 -1.794184 15 1 0 0.064224 1.188772 -1.794717 16 8 0 -1.835405 2.250937 -0.028772 17 8 0 -1.834616 -2.251878 -0.028804 18 6 0 2.463253 -0.776261 -0.543969 19 1 0 2.554128 -1.173199 -1.564475 20 1 0 3.315076 -1.169561 0.021849 21 6 0 2.462910 0.776844 -0.544706 22 1 0 2.553308 1.172838 -1.565621 23 1 0 3.314730 1.171065 0.020476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338266 0.000000 3 C 2.400514 1.516412 0.000000 4 C 1.516413 2.400527 2.587673 0.000000 5 H 1.086131 2.151139 3.440737 2.274241 0.000000 6 H 2.151141 1.086130 2.274247 3.440748 2.576261 7 H 3.338507 2.180716 1.094450 3.681548 4.301844 8 H 2.180716 3.338516 3.681548 1.094451 2.490858 9 C 2.988403 3.468458 3.537110 2.553123 3.486114 10 C 2.490856 2.877243 2.535673 1.555460 3.331265 11 C 2.877091 2.490764 1.555450 2.535676 3.884427 12 C 3.467857 2.988036 2.553129 3.536794 4.256013 13 O 3.499307 3.499509 3.501060 3.500807 4.033590 14 H 3.447872 3.882058 3.306075 2.185585 4.252326 15 H 3.882066 3.447836 2.185617 3.306320 4.920217 16 O 4.353732 3.595872 3.135761 4.635001 5.094875 17 O 3.596662 4.354678 4.635441 3.135909 3.790398 18 C 2.484492 2.872465 2.536054 1.553246 3.323708 19 H 3.442720 3.871977 3.291888 2.182885 4.250255 20 H 2.761560 3.279937 3.282099 2.171643 3.338700 21 C 2.872560 2.484558 1.553247 2.536026 3.879307 22 H 3.871930 3.442744 2.182859 3.291639 4.910102 23 H 3.280368 2.761852 2.171656 3.282301 4.144902 6 7 8 9 10 6 H 0.000000 7 H 2.490869 0.000000 8 H 4.301850 4.774937 0.000000 9 C 4.256760 4.358666 2.817730 0.000000 10 C 3.884613 3.488946 2.184674 1.512578 0.000000 11 C 3.331160 2.184681 3.488932 2.424093 1.549733 12 C 3.485736 2.817939 4.358265 2.315430 2.424084 13 O 4.033922 4.020239 4.019792 1.396113 2.373635 14 H 4.920254 4.202192 2.510733 2.126804 1.097502 15 H 4.252206 2.510644 4.202444 3.166864 2.211359 16 O 3.789426 2.971551 5.507047 3.445519 3.606941 17 O 5.096073 5.507577 2.971454 1.202364 2.455984 18 C 3.879180 3.501098 2.200391 3.873727 2.497081 19 H 4.910109 4.196457 2.531172 4.152393 2.722160 20 H 4.144373 4.177330 2.505022 4.701085 3.455533 21 C 3.323796 2.200376 3.501091 4.312980 2.939663 22 H 4.250364 2.531245 4.196205 4.761515 3.323147 23 H 3.339011 2.504891 4.177584 5.246058 3.945598 11 12 13 14 15 11 C 0.000000 12 C 1.512587 0.000000 13 O 2.373648 1.396123 0.000000 14 H 2.211374 3.167142 3.088544 0.000000 15 H 1.097506 2.126794 3.088326 2.378234 0.000000 16 O 2.455998 1.202362 2.269014 4.308741 2.802739 17 O 3.606950 3.445527 2.269012 2.802592 4.308377 18 C 2.939904 4.313003 4.671679 2.735787 3.343810 19 H 3.323777 4.762007 5.069469 2.499579 3.439700 20 H 3.945678 5.245813 5.544344 3.722929 4.407912 21 C 2.497087 3.873734 4.671708 3.343152 2.736039 22 H 2.721981 4.152373 5.069239 3.438530 2.499656 23 H 3.455534 4.701103 5.544550 4.407340 3.723040 16 17 18 19 20 16 O 0.000000 17 O 4.502815 0.000000 18 C 5.282785 4.573240 0.000000 19 H 5.775040 4.773145 1.098750 0.000000 20 H 6.183027 5.262443 1.095645 1.759397 0.000000 21 C 4.573254 5.282806 1.553104 2.202479 2.199014 22 H 4.773365 5.774458 2.202469 2.346037 2.930390 23 H 5.262360 6.183423 2.199019 2.930214 2.340626 21 22 23 21 C 0.000000 22 H 1.098750 0.000000 23 H 1.095645 1.759395 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 0.963254 -0.668688 1.471807 2 6 0 0.963550 0.669577 1.471370 3 6 0 1.059423 1.293797 0.092724 4 6 0 1.058991 -1.293875 0.093590 5 1 0 0.901075 -1.287379 2.362333 6 1 0 0.901638 1.288882 2.361486 7 1 0 1.040900 2.387446 0.130300 8 1 0 1.040052 -2.387491 0.131904 9 6 0 -1.475217 -1.157643 -0.185097 10 6 0 -0.130927 -0.774989 -0.763329 11 6 0 -0.130818 0.774744 -0.763626 12 6 0 -1.474895 1.157787 -0.185132 13 8 0 -2.193772 0.000171 0.118678 14 1 0 -0.065738 -1.189451 -1.777470 15 1 0 -0.065931 1.188783 -1.777963 16 8 0 -1.925827 2.251541 0.029432 17 8 0 -1.926505 -2.251274 0.029349 18 6 0 2.359445 -0.777047 -0.580413 19 1 0 2.427675 -1.174000 -1.602677 20 1 0 3.223405 -1.170633 -0.033512 21 6 0 2.359591 0.776057 -0.581132 22 1 0 2.427593 1.172037 -1.603788 23 1 0 3.223790 1.169992 -0.034860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779318 0.8949952 0.6615871 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 829.7229044120 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= 8.43D-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\endo\endo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000010 -0.003209 0.000006 Ang= -0.37 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) = -612.757857888 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157537 -0.001331076 -0.001607851 2 6 -0.000155812 0.001329349 -0.001609441 3 6 0.000780579 0.002820222 0.002385964 4 6 0.000784755 -0.002818579 0.002387253 5 1 0.000049160 0.000734179 0.000527344 6 1 0.000048618 -0.000733797 0.000527634 7 1 -0.000365794 -0.000998836 -0.000289850 8 1 -0.000363880 0.000998330 -0.000291582 9 6 -0.006613726 -0.001719311 0.004454708 10 6 0.002585438 0.004346956 -0.003661628 11 6 0.002590058 -0.004346203 -0.003659013 12 6 -0.006616875 0.001715977 0.004454118 13 8 -0.000895267 0.000002644 -0.000790686 14 1 0.000397732 -0.000427987 0.001170624 15 1 0.000400124 0.000427150 0.001169660 16 8 0.003490430 -0.008191260 -0.002025518 17 8 0.003486658 0.008191685 -0.002023418 18 6 0.001427184 -0.001974056 -0.001286779 19 1 -0.000487484 0.000686026 0.000907637 20 1 -0.000663215 0.000636608 -0.000180313 21 6 0.001427754 0.001975019 -0.001288353 22 1 -0.000486128 -0.000685212 0.000908596 23 1 -0.000662773 -0.000637828 -0.000179105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191685 RMS 0.002536756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009120212 RMS 0.001396003 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= -1.03D-02 DEPred=-1.07D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1433D-01 Trust test= 9.67D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00627 0.00814 0.00856 0.01224 Eigenvalues --- 0.01274 0.01707 0.01925 0.02026 0.02817 Eigenvalues --- 0.03112 0.03732 0.04222 0.04506 0.04603 Eigenvalues --- 0.04866 0.05010 0.05014 0.05103 0.05486 Eigenvalues --- 0.05689 0.06411 0.07522 0.07829 0.07839 Eigenvalues --- 0.08159 0.08208 0.08849 0.09481 0.10495 Eigenvalues --- 0.12261 0.15890 0.16000 0.16280 0.18682 Eigenvalues --- 0.21652 0.23550 0.24710 0.24997 0.26666 Eigenvalues --- 0.26727 0.27631 0.28268 0.28911 0.29114 Eigenvalues --- 0.29834 0.30196 0.31267 0.31535 0.31565 Eigenvalues --- 0.31623 0.31627 0.31636 0.31713 0.31748 Eigenvalues --- 0.33352 0.34391 0.34491 0.42363 0.44736 Eigenvalues --- 0.50425 0.90607 0.95481 RFO step: Lambda=-8.90295758D-04 EMin= 4.16565891D-03 Quartic linear search produced a step of 0.03677. Iteration 1 RMS(Cart)= 0.00878469 RMS(Int)= 0.00016462 Iteration 2 RMS(Cart)= 0.00012405 RMS(Int)= 0.00009552 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52896 0.00033 -0.00040 0.00069 0.00026 2.52922 R2 2.86560 -0.00108 0.00092 -0.00297 -0.00207 2.86354 R3 2.05249 0.00001 -0.00052 -0.00016 -0.00068 2.05181 R4 2.86560 -0.00108 0.00092 -0.00297 -0.00206 2.86354 R5 2.05249 0.00001 -0.00052 -0.00016 -0.00068 2.05180 R6 2.06821 -0.00100 -0.00165 -0.00386 -0.00551 2.06270 R7 2.93937 0.00122 0.00132 0.00444 0.00578 2.94516 R8 2.93521 0.00065 0.00123 0.00300 0.00422 2.93943 R9 2.06821 -0.00100 -0.00165 -0.00386 -0.00551 2.06271 R10 2.93939 0.00122 0.00132 0.00444 0.00578 2.94518 R11 2.93521 0.00065 0.00123 0.00301 0.00423 2.93944 R12 2.85836 0.00346 0.00006 0.01204 0.01210 2.87046 R13 2.63827 -0.00366 -0.00013 -0.00949 -0.00962 2.62865 R14 2.27214 -0.00912 -0.00121 -0.01039 -0.01160 2.26054 R15 2.92857 -0.00426 0.00008 -0.01473 -0.01459 2.91398 R16 2.07398 -0.00088 -0.00158 -0.00347 -0.00505 2.06893 R17 2.85838 0.00346 0.00006 0.01203 0.01209 2.87047 R18 2.07399 -0.00088 -0.00158 -0.00347 -0.00505 2.06893 R19 2.63829 -0.00366 -0.00013 -0.00950 -0.00963 2.62866 R20 2.27214 -0.00912 -0.00121 -0.01039 -0.01160 2.26053 R21 2.07634 -0.00114 -0.00143 -0.00424 -0.00566 2.07067 R22 2.07047 -0.00083 -0.00165 -0.00332 -0.00497 2.06550 R23 2.93494 0.00120 0.00188 0.00559 0.00745 2.94239 R24 2.07634 -0.00114 -0.00143 -0.00424 -0.00566 2.07067 R25 2.07047 -0.00083 -0.00165 -0.00332 -0.00497 2.06550 A1 1.99541 0.00017 0.00005 0.00252 0.00257 1.99798 A2 2.17719 -0.00101 -0.00084 -0.00746 -0.00830 2.16890 A3 2.11058 0.00084 0.00079 0.00494 0.00572 2.11631 A4 1.99539 0.00017 0.00005 0.00253 0.00258 1.99798 A5 2.17720 -0.00101 -0.00084 -0.00746 -0.00830 2.16889 A6 2.11060 0.00084 0.00079 0.00493 0.00572 2.11631 A7 1.95957 0.00002 0.00000 0.00425 0.00422 1.96380 A8 1.89103 -0.00022 0.00011 -0.00229 -0.00217 1.88886 A9 1.88613 0.00038 0.00034 0.00029 0.00061 1.88674 A10 1.91708 0.00034 -0.00032 -0.00106 -0.00138 1.91570 A11 1.94136 0.00028 -0.00007 0.00428 0.00419 1.94555 A12 1.86549 -0.00086 -0.00004 -0.00610 -0.00614 1.85935 A13 1.95957 0.00002 0.00000 0.00425 0.00423 1.96380 A14 1.89112 -0.00022 0.00011 -0.00233 -0.00221 1.88891 A15 1.88606 0.00038 0.00034 0.00030 0.00062 1.88668 A16 1.91706 0.00034 -0.00032 -0.00105 -0.00138 1.91568 A17 1.94139 0.00028 -0.00007 0.00426 0.00417 1.94556 A18 1.86548 -0.00086 -0.00003 -0.00608 -0.00611 1.85937 A19 1.90795 0.00302 -0.00116 0.01289 0.01134 1.91928 A20 2.25475 -0.00177 -0.00244 -0.00819 -0.01102 2.24372 A21 2.12038 -0.00124 0.00360 -0.00395 -0.00077 2.11961 A22 1.96588 0.00064 0.00023 -0.00010 0.00010 1.96598 A23 1.91096 0.00068 -0.00007 0.00418 0.00409 1.91505 A24 1.91521 -0.00085 -0.00014 -0.00645 -0.00664 1.90858 A25 1.82670 -0.00147 0.00037 -0.00537 -0.00500 1.82170 A26 1.88651 0.00042 -0.00077 0.00105 0.00030 1.88682 A27 1.95785 0.00060 0.00040 0.00700 0.00748 1.96533 A28 1.91097 0.00068 -0.00007 0.00419 0.00410 1.91507 A29 1.96589 0.00064 0.00023 -0.00011 0.00009 1.96598 A30 1.91527 -0.00085 -0.00014 -0.00645 -0.00663 1.90864 A31 1.82668 -0.00147 0.00037 -0.00537 -0.00499 1.82169 A32 1.95782 0.00060 0.00040 0.00698 0.00746 1.96528 A33 1.88649 0.00042 -0.00077 0.00105 0.00030 1.88679 A34 1.90794 0.00302 -0.00116 0.01289 0.01134 1.91928 A35 2.25476 -0.00177 -0.00245 -0.00819 -0.01103 2.24373 A36 2.12037 -0.00124 0.00360 -0.00395 -0.00076 2.11961 A37 1.95549 -0.00310 0.00158 -0.01531 -0.01372 1.94177 A38 1.91294 0.00000 0.00007 -0.00156 -0.00149 1.91145 A39 1.90083 0.00018 0.00000 0.00092 0.00092 1.90175 A40 1.91030 -0.00023 -0.00038 0.00071 0.00032 1.91062 A41 1.86050 0.00020 -0.00067 0.00424 0.00356 1.86406 A42 1.93997 -0.00003 0.00047 -0.00228 -0.00181 1.93816 A43 1.93840 -0.00010 0.00051 -0.00193 -0.00143 1.93697 A44 1.91033 -0.00024 -0.00038 0.00069 0.00030 1.91063 A45 1.91290 0.00000 0.00007 -0.00156 -0.00150 1.91140 A46 1.90085 0.00018 0.00000 0.00094 0.00095 1.90179 A47 1.93995 -0.00003 0.00047 -0.00228 -0.00181 1.93814 A48 1.93841 -0.00010 0.00051 -0.00193 -0.00142 1.93699 A49 1.86049 0.00020 -0.00067 0.00424 0.00357 1.86406 D1 0.00010 0.00000 0.00000 -0.00005 -0.00006 0.00005 D2 3.14145 -0.00029 -0.00009 0.00158 0.00148 -3.14025 D3 -3.14136 0.00029 0.00009 -0.00163 -0.00154 3.14029 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -3.12578 0.00054 0.00035 0.00560 0.00596 -3.11982 D6 -1.00543 0.00083 0.00002 0.00541 0.00542 -1.00001 D7 1.00992 -0.00009 0.00021 -0.00278 -0.00257 1.00735 D8 0.01569 0.00026 0.00027 0.00711 0.00739 0.02308 D9 2.13604 0.00056 -0.00006 0.00692 0.00685 2.14288 D10 -2.13180 -0.00037 0.00013 -0.00127 -0.00114 -2.13294 D11 3.12570 -0.00054 -0.00035 -0.00557 -0.00592 3.11978 D12 1.00539 -0.00083 -0.00002 -0.00539 -0.00540 0.99999 D13 -1.00997 0.00009 -0.00021 0.00282 0.00261 -1.00736 D14 -0.01566 -0.00026 -0.00027 -0.00713 -0.00740 -0.02306 D15 -2.13597 -0.00056 0.00006 -0.00695 -0.00688 -2.14285 D16 2.13185 0.00037 -0.00013 0.00126 0.00113 2.13298 D17 -0.95497 0.00052 0.00009 0.00447 0.00456 -0.95041 D18 1.06974 -0.00049 0.00064 0.00043 0.00104 1.07079 D19 -3.11095 -0.00013 -0.00028 -0.00279 -0.00310 -3.11405 D20 -3.10124 0.00042 0.00022 0.00137 0.00161 -3.09963 D21 -1.07652 -0.00058 0.00077 -0.00267 -0.00190 -1.07842 D22 1.02597 -0.00022 -0.00015 -0.00589 -0.00605 1.01993 D23 1.07380 0.00040 0.00052 0.00048 0.00102 1.07482 D24 3.09851 -0.00060 0.00106 -0.00355 -0.00249 3.09602 D25 -1.08218 -0.00024 0.00014 -0.00677 -0.00664 -1.08881 D26 0.95830 -0.00031 -0.00003 -0.00372 -0.00375 0.95455 D27 3.09006 -0.00050 0.00034 -0.00712 -0.00676 3.08329 D28 -1.16392 -0.00016 -0.00043 -0.00237 -0.00279 -1.16670 D29 3.11685 0.00015 0.00014 0.00458 0.00473 3.12158 D30 -1.03458 -0.00003 0.00052 0.00119 0.00172 -1.03286 D31 0.99463 0.00031 -0.00025 0.00594 0.00569 1.00033 D32 -1.07372 0.00020 -0.00031 0.00195 0.00161 -1.07211 D33 1.05803 0.00001 0.00007 -0.00144 -0.00139 1.05664 D34 3.08725 0.00035 -0.00070 0.00330 0.00258 3.08983 D35 -1.07020 0.00049 -0.00063 -0.00020 -0.00081 -1.07100 D36 0.95453 -0.00051 -0.00008 -0.00425 -0.00433 0.95020 D37 3.11050 0.00013 0.00029 0.00302 0.00334 3.11383 D38 1.07611 0.00059 -0.00077 0.00288 0.00212 1.07823 D39 3.10084 -0.00042 -0.00022 -0.00116 -0.00140 3.09944 D40 -1.02638 0.00022 0.00015 0.00610 0.00627 -1.02011 D41 -3.09892 0.00060 -0.00106 0.00377 0.00272 -3.09620 D42 -1.07419 -0.00040 -0.00051 -0.00027 -0.00081 -1.07500 D43 1.08178 0.00024 -0.00014 0.00699 0.00686 1.08864 D44 -3.09044 0.00050 -0.00034 0.00721 0.00686 -3.08358 D45 1.16352 0.00016 0.00043 0.00248 0.00290 1.16641 D46 -0.95867 0.00031 0.00004 0.00384 0.00387 -0.95479 D47 1.03423 0.00003 -0.00052 -0.00110 -0.00163 1.03260 D48 -0.99499 -0.00031 0.00025 -0.00584 -0.00559 -1.00059 D49 -3.11718 -0.00015 -0.00014 -0.00447 -0.00462 -3.12179 D50 -1.05835 -0.00001 -0.00007 0.00152 0.00147 -1.05689 D51 -3.08758 -0.00035 0.00070 -0.00322 -0.00250 -3.09008 D52 1.07342 -0.00020 0.00031 -0.00185 -0.00152 1.07190 D53 2.07815 0.00047 0.00003 0.02368 0.02383 2.10198 D54 0.00354 0.00022 -0.00024 0.02203 0.02196 0.02550 D55 -2.08614 0.00010 -0.00053 0.01623 0.01577 -2.07037 D56 -1.04710 -0.00003 0.00099 -0.02995 -0.02884 -1.07594 D57 -3.12171 -0.00028 0.00073 -0.03160 -0.03071 3.13077 D58 1.07180 -0.00041 0.00044 -0.03740 -0.03690 1.03490 D59 -0.00647 -0.00038 0.00039 -0.03790 -0.03746 -0.04393 D60 3.12026 0.00007 -0.00045 0.01078 0.01069 3.13096 D61 0.00030 0.00000 0.00000 -0.00015 -0.00015 0.00015 D62 -2.11106 -0.00027 -0.00045 0.00087 0.00048 -2.11058 D63 2.13099 -0.00020 0.00005 -0.00071 -0.00065 2.13034 D64 2.11167 0.00027 0.00044 -0.00117 -0.00078 2.11089 D65 0.00030 0.00000 0.00000 -0.00015 -0.00015 0.00015 D66 -2.04083 0.00007 0.00049 -0.00173 -0.00128 -2.04211 D67 -2.13033 0.00020 -0.00005 0.00041 0.00035 -2.12998 D68 2.04149 -0.00007 -0.00049 0.00143 0.00098 2.04247 D69 0.00036 0.00000 0.00000 -0.00014 -0.00014 0.00021 D70 -2.07866 -0.00047 -0.00002 -0.02345 -0.02360 -2.10226 D71 1.04665 0.00003 -0.00099 0.03003 0.02892 1.07557 D72 -0.00406 -0.00022 0.00024 -0.02178 -0.02170 -0.02576 D73 3.12125 0.00028 -0.00073 0.03170 0.03082 -3.13112 D74 2.08558 -0.00010 0.00053 -0.01599 -0.01553 2.07004 D75 -1.07230 0.00041 -0.00043 0.03749 0.03699 -1.03532 D76 0.00668 0.00038 -0.00040 0.03780 0.03735 0.04404 D77 -3.12011 -0.00007 0.00045 -0.01074 -0.01066 -3.13077 D78 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D79 -2.11521 0.00017 -0.00014 0.00289 0.00275 -2.11245 D80 2.09969 0.00000 0.00008 0.00031 0.00038 2.10007 D81 2.11576 -0.00017 0.00013 -0.00305 -0.00291 2.11285 D82 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00023 D83 -2.06800 -0.00017 0.00021 -0.00265 -0.00244 -2.07043 D84 -2.09912 0.00000 -0.00008 -0.00047 -0.00054 -2.09967 D85 2.06860 0.00017 -0.00021 0.00251 0.00230 2.07089 D86 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00023 Item Value Threshold Converged? Maximum Force 0.009120 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.041403 0.001800 NO RMS Displacement 0.008768 0.001200 NO Predicted change in Energy=-4.649880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028335 -0.668471 1.479563 2 6 0 1.028136 0.669933 1.479141 3 6 0 1.151261 1.297323 0.105308 4 6 0 1.151711 -1.296698 0.106138 5 1 0 0.949423 -1.279568 2.373558 6 1 0 0.949033 1.281568 2.372750 7 1 0 1.125874 2.388010 0.140053 8 1 0 1.126683 -2.387372 0.141575 9 6 0 -1.383532 -1.148472 -0.224954 10 6 0 -0.019763 -0.771182 -0.777303 11 6 0 -0.020099 0.770833 -0.777683 12 6 0 -1.383958 1.147787 -0.225312 13 8 0 -2.123555 -0.000442 0.038351 14 1 0 0.067928 -1.192235 -1.784116 15 1 0 0.067197 1.191384 -1.784745 16 8 0 -1.842038 2.238941 -0.050681 17 8 0 -1.841270 -2.239747 -0.050166 18 6 0 2.465162 -0.778194 -0.546188 19 1 0 2.548081 -1.172131 -1.565311 20 1 0 3.318366 -1.169134 0.014072 21 6 0 2.464822 0.778853 -0.546817 22 1 0 2.547335 1.171985 -1.566284 23 1 0 3.317980 1.170635 0.012924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338403 0.000000 3 C 2.401672 1.515320 0.000000 4 C 1.515318 2.401675 2.594020 0.000000 5 H 1.085769 2.146329 3.438904 2.276491 0.000000 6 H 2.146328 1.085768 2.276497 3.438905 2.561136 7 H 3.338543 2.180481 1.091536 3.684954 4.297767 8 H 2.180482 3.338548 3.684955 1.091537 2.498079 9 C 2.992137 3.467950 3.537819 2.561064 3.494585 10 C 2.490482 2.875142 2.535549 1.558521 3.335521 11 C 2.875059 2.490428 1.558509 2.535539 3.882581 12 C 3.467643 2.991940 2.561056 3.537653 4.253333 13 O 3.529555 3.529650 3.523222 3.523101 4.066023 14 H 3.442138 3.877952 3.307784 2.181412 4.250990 15 H 3.877957 3.442131 2.181449 3.307893 4.916850 16 O 4.362767 3.611100 3.141786 4.635501 5.103831 17 O 3.611594 4.363313 4.635760 3.141927 3.818946 18 C 2.485996 2.874730 2.541368 1.555483 3.327725 19 H 3.440139 3.869382 3.292457 2.181537 4.252286 20 H 2.764519 3.282339 3.284520 2.172358 3.345334 21 C 2.874797 2.486049 1.555481 2.541362 3.880995 22 H 3.869344 3.440151 2.181502 3.292287 4.907727 23 H 3.282653 2.764757 2.172384 3.284682 4.145618 6 7 8 9 10 6 H 0.000000 7 H 2.498083 0.000000 8 H 4.297769 4.775382 0.000000 9 C 4.253707 4.351672 2.823188 0.000000 10 C 3.882677 3.483463 2.184204 1.518981 0.000000 11 C 3.335461 2.184206 3.483446 2.418303 1.542014 12 C 3.494377 2.823278 4.351468 2.296260 2.418298 13 O 4.066173 4.034084 4.033873 1.391020 2.384380 14 H 4.916868 4.199980 2.501520 2.130643 1.094828 15 H 4.250945 2.501511 4.200085 3.164252 2.207751 16 O 3.818333 2.977768 5.500276 3.422743 3.592980 17 O 5.104505 5.500568 2.977801 1.196225 2.450163 18 C 3.880910 3.505633 2.203180 3.879786 2.495660 19 H 4.907740 4.195896 2.531925 4.153877 2.715794 20 H 4.145243 4.180450 2.510744 4.708014 3.453657 21 C 3.327794 2.203170 3.505636 4.316018 2.937498 22 H 4.252360 2.531967 4.195719 4.757668 3.314872 23 H 3.345593 2.510675 4.180639 5.247767 3.941527 11 12 13 14 15 11 C 0.000000 12 C 1.518987 0.000000 13 O 2.384387 1.391025 0.000000 14 H 2.207780 3.164420 3.089394 0.000000 15 H 1.094833 2.130630 3.089259 2.383619 0.000000 16 O 2.450170 1.196223 2.258764 4.292521 2.783798 17 O 3.592983 3.422747 2.258762 2.783685 4.292280 18 C 2.937618 4.316028 4.690725 2.729584 3.341182 19 H 3.315270 4.757999 5.076294 2.489867 3.433532 20 H 3.941535 5.247598 5.566051 3.714749 4.402032 21 C 2.495636 3.879767 4.690727 3.340838 2.729698 22 H 2.715609 4.153776 5.076086 3.432848 2.489816 23 H 3.453646 4.708025 5.566180 4.401743 3.714786 16 17 18 19 20 16 O 0.000000 17 O 4.478688 0.000000 18 C 5.282102 4.574662 0.000000 19 H 5.762175 4.764647 1.095753 0.000000 20 H 6.184573 5.269931 1.093015 1.757213 0.000000 21 C 4.574610 5.282143 1.557047 2.202408 2.199497 22 H 4.764666 5.761803 2.202395 2.344117 2.927943 23 H 5.269830 6.184863 2.199508 2.927819 2.339769 21 22 23 21 C 0.000000 22 H 1.095753 0.000000 23 H 1.093015 1.757212 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 0.977825 -0.668962 1.472145 2 6 0 0.977982 0.669441 1.471899 3 6 0 1.064584 1.296982 0.095350 4 6 0 1.064344 -1.297039 0.095838 5 1 0 0.922624 -1.280158 2.367850 6 1 0 0.922916 1.280978 2.367378 7 1 0 1.040432 2.387671 0.130898 8 1 0 1.039970 -2.387711 0.131792 9 6 0 -1.478789 -1.148082 -0.167480 10 6 0 -0.130138 -0.771087 -0.755968 11 6 0 -0.130061 0.770928 -0.756143 12 6 0 -1.478595 1.148178 -0.167535 13 8 0 -2.211209 0.000114 0.115620 14 1 0 -0.069454 -1.192029 -1.764816 15 1 0 -0.069547 1.191591 -1.765123 16 8 0 -1.931553 2.239433 0.019393 17 8 0 -1.932000 -2.239255 0.019319 18 6 0 2.360066 -0.778803 -0.591230 19 1 0 2.415658 -1.172627 -1.612253 20 1 0 3.227806 -1.170050 -0.053983 21 6 0 2.360137 0.778244 -0.591653 22 1 0 2.415530 1.171490 -1.612909 23 1 0 3.228032 1.169719 -0.054822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852177 0.8900775 0.6606933 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 829.8679078857 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= 8.44D-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\endo\endo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.001254 -0.000022 Ang= -0.14 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) = -612.758117402 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.000007627 -0.001120210 -0.001304632 2 6 0.000010188 0.001119156 -0.001306302 3 6 0.000182350 -0.000935709 0.001081850 4 6 0.000184180 0.000936174 0.001079661 5 1 0.000028194 0.000009244 0.000412591 6 1 0.000028242 -0.000008458 0.000412479 7 1 -0.000051030 0.000793614 -0.000105670 8 1 -0.000049110 -0.000793564 -0.000105101 9 6 -0.002116926 0.001237550 -0.004319419 10 6 0.001589726 0.002330844 0.001519572 11 6 0.001583383 -0.002329547 0.001511964 12 6 -0.002111795 -0.001242874 -0.004305513 13 8 0.002356264 0.000002440 0.001902258 14 1 -0.000411672 -0.000794387 -0.000359738 15 1 -0.000407914 0.000795070 -0.000358462 16 8 -0.000243183 0.002402974 0.002119282 17 8 -0.000239779 -0.002401212 0.002126063 18 6 -0.000674197 0.000374554 0.000180420 19 1 -0.000155699 -0.000036942 -0.000739118 20 1 0.000659900 0.000006827 0.000558322 21 6 -0.000673870 -0.000375190 0.000179115 22 1 -0.000154107 0.000036700 -0.000739023 23 1 0.000659228 -0.000007055 0.000559400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319419 RMS 0.001302113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593002 RMS 0.000479526 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= -2.60D-04 DEPred=-4.65D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7402D-01 Trust test= 5.58D-01 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00625 0.00863 0.01050 0.01263 Eigenvalues --- 0.01588 0.01706 0.01914 0.02029 0.02763 Eigenvalues --- 0.03115 0.03730 0.04199 0.04486 0.04613 Eigenvalues --- 0.04855 0.04895 0.05015 0.05087 0.05485 Eigenvalues --- 0.05706 0.06151 0.07513 0.07823 0.07827 Eigenvalues --- 0.08166 0.08227 0.08845 0.09410 0.10542 Eigenvalues --- 0.12158 0.15324 0.16000 0.16312 0.18690 Eigenvalues --- 0.21759 0.22115 0.24711 0.24985 0.26737 Eigenvalues --- 0.26786 0.27490 0.28349 0.28924 0.29108 Eigenvalues --- 0.29807 0.29887 0.31290 0.31535 0.31578 Eigenvalues --- 0.31623 0.31633 0.31636 0.31713 0.31748 Eigenvalues --- 0.33723 0.34391 0.34669 0.41500 0.44691 Eigenvalues --- 0.50519 0.92998 0.95481 RFO step: Lambda=-5.07139678D-04 EMin= 4.17046232D-03 Quartic linear search produced a step of -0.30294. Iteration 1 RMS(Cart)= 0.01121790 RMS(Int)= 0.00042562 Iteration 2 RMS(Cart)= 0.00031499 RMS(Int)= 0.00023714 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52922 0.00063 -0.00008 0.00102 0.00101 2.53022 R2 2.86354 -0.00101 0.00063 -0.00376 -0.00311 2.86042 R3 2.05181 0.00033 0.00021 0.00001 0.00021 2.05202 R4 2.86354 -0.00101 0.00062 -0.00376 -0.00311 2.86043 R5 2.05180 0.00033 0.00021 0.00001 0.00021 2.05202 R6 2.06270 0.00079 0.00167 -0.00325 -0.00158 2.06112 R7 2.94516 0.00018 -0.00175 0.00555 0.00379 2.94895 R8 2.93943 -0.00016 -0.00128 0.00347 0.00218 2.94161 R9 2.06271 0.00079 0.00167 -0.00325 -0.00158 2.06113 R10 2.94518 0.00018 -0.00175 0.00555 0.00379 2.94897 R11 2.93944 -0.00016 -0.00128 0.00347 0.00218 2.94162 R12 2.87046 0.00082 -0.00367 0.01216 0.00849 2.87895 R13 2.62865 -0.00022 0.00292 -0.00850 -0.00558 2.62307 R14 2.26054 0.00259 0.00351 -0.00819 -0.00468 2.25586 R15 2.91398 -0.00027 0.00442 -0.01352 -0.00913 2.90485 R16 2.06893 0.00061 0.00153 -0.00325 -0.00172 2.06721 R17 2.87047 0.00082 -0.00366 0.01216 0.00849 2.87896 R18 2.06893 0.00061 0.00153 -0.00325 -0.00172 2.06722 R19 2.62866 -0.00022 0.00292 -0.00851 -0.00559 2.62307 R20 2.26053 0.00259 0.00351 -0.00819 -0.00468 2.25585 R21 2.07067 0.00068 0.00172 -0.00357 -0.00186 2.06881 R22 2.06550 0.00080 0.00151 -0.00275 -0.00125 2.06425 R23 2.94239 -0.00039 -0.00226 0.00587 0.00358 2.94598 R24 2.07067 0.00068 0.00172 -0.00357 -0.00186 2.06881 R25 2.06550 0.00080 0.00151 -0.00275 -0.00125 2.06425 A1 1.99798 0.00000 -0.00078 0.00237 0.00159 1.99957 A2 2.16890 -0.00024 0.00251 -0.00842 -0.00590 2.16300 A3 2.11631 0.00025 -0.00173 0.00604 0.00431 2.12062 A4 1.99798 0.00000 -0.00078 0.00238 0.00159 1.99957 A5 2.16889 -0.00024 0.00251 -0.00842 -0.00590 2.16299 A6 2.11631 0.00025 -0.00173 0.00603 0.00430 2.12062 A7 1.96380 0.00001 -0.00128 0.00443 0.00318 1.96697 A8 1.88886 0.00007 0.00066 -0.00180 -0.00118 1.88768 A9 1.88674 0.00004 -0.00018 0.00085 0.00066 1.88740 A10 1.91570 -0.00002 0.00042 -0.00167 -0.00124 1.91446 A11 1.94555 0.00005 -0.00127 0.00364 0.00234 1.94789 A12 1.85935 -0.00014 0.00186 -0.00615 -0.00426 1.85510 A13 1.96380 0.00001 -0.00128 0.00444 0.00319 1.96698 A14 1.88891 0.00007 0.00067 -0.00184 -0.00121 1.88770 A15 1.88668 0.00004 -0.00019 0.00088 0.00069 1.88736 A16 1.91568 -0.00002 0.00042 -0.00166 -0.00123 1.91445 A17 1.94556 0.00005 -0.00126 0.00362 0.00232 1.94788 A18 1.85937 -0.00014 0.00185 -0.00613 -0.00425 1.85512 A19 1.91928 -0.00064 -0.00343 0.00853 0.00426 1.92354 A20 2.24372 0.00028 0.00334 -0.00821 -0.00613 2.23760 A21 2.11961 0.00040 0.00023 0.00210 0.00104 2.12065 A22 1.96598 -0.00006 -0.00003 -0.00070 -0.00079 1.96519 A23 1.91505 -0.00001 -0.00124 0.00361 0.00239 1.91744 A24 1.90858 -0.00006 0.00201 -0.00636 -0.00430 1.90427 A25 1.82170 0.00017 0.00151 -0.00344 -0.00180 1.81990 A26 1.88682 -0.00030 -0.00009 -0.00388 -0.00403 1.88279 A27 1.96533 0.00027 -0.00227 0.01113 0.00877 1.97410 A28 1.91507 -0.00001 -0.00124 0.00362 0.00239 1.91746 A29 1.96598 -0.00006 -0.00003 -0.00073 -0.00081 1.96516 A30 1.90864 -0.00006 0.00201 -0.00636 -0.00431 1.90432 A31 1.82169 0.00017 0.00151 -0.00343 -0.00180 1.81989 A32 1.96528 0.00028 -0.00226 0.01112 0.00877 1.97405 A33 1.88679 -0.00030 -0.00009 -0.00385 -0.00400 1.88278 A34 1.91928 -0.00063 -0.00343 0.00853 0.00426 1.92354 A35 2.24373 0.00028 0.00334 -0.00822 -0.00613 2.23760 A36 2.11961 0.00040 0.00023 0.00210 0.00104 2.12065 A37 1.94177 0.00098 0.00416 -0.00847 -0.00387 1.93790 A38 1.91145 -0.00003 0.00045 -0.00148 -0.00104 1.91041 A39 1.90175 0.00010 -0.00028 0.00154 0.00125 1.90301 A40 1.91062 0.00005 -0.00010 0.00039 0.00031 1.91093 A41 1.86406 0.00016 -0.00108 0.00479 0.00371 1.86777 A42 1.93816 -0.00008 0.00055 -0.00255 -0.00202 1.93613 A43 1.93697 -0.00020 0.00043 -0.00255 -0.00211 1.93486 A44 1.91063 0.00005 -0.00009 0.00037 0.00029 1.91092 A45 1.91140 -0.00003 0.00045 -0.00148 -0.00103 1.91037 A46 1.90179 0.00010 -0.00029 0.00155 0.00126 1.90305 A47 1.93814 -0.00008 0.00055 -0.00255 -0.00202 1.93612 A48 1.93699 -0.00020 0.00043 -0.00256 -0.00211 1.93488 A49 1.86406 0.00016 -0.00108 0.00479 0.00372 1.86777 D1 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00001 D2 -3.14025 0.00004 -0.00045 0.00265 0.00221 -3.13804 D3 3.14029 -0.00004 0.00047 -0.00270 -0.00224 3.13805 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -3.11982 0.00000 -0.00180 0.00546 0.00363 -3.11619 D6 -1.00001 0.00003 -0.00164 0.00495 0.00329 -0.99673 D7 1.00735 -0.00009 0.00078 -0.00273 -0.00196 1.00539 D8 0.02308 0.00004 -0.00224 0.00803 0.00579 0.02887 D9 2.14288 0.00007 -0.00207 0.00753 0.00545 2.14833 D10 -2.13294 -0.00005 0.00035 -0.00015 0.00020 -2.13273 D11 3.11978 -0.00001 0.00179 -0.00543 -0.00362 3.11617 D12 0.99999 -0.00003 0.00164 -0.00493 -0.00328 0.99672 D13 -1.00736 0.00009 -0.00079 0.00275 0.00197 -1.00539 D14 -0.02306 -0.00004 0.00224 -0.00805 -0.00581 -0.02887 D15 -2.14285 -0.00007 0.00208 -0.00756 -0.00547 -2.14832 D16 2.13298 0.00005 -0.00034 0.00013 -0.00022 2.13276 D17 -0.95041 0.00003 -0.00138 0.00425 0.00284 -0.94757 D18 1.07079 0.00020 -0.00032 0.00187 0.00165 1.07244 D19 -3.11405 -0.00026 0.00094 -0.00784 -0.00686 -3.12090 D20 -3.09963 -0.00001 -0.00049 0.00099 0.00046 -3.09917 D21 -1.07842 0.00015 0.00058 -0.00139 -0.00073 -1.07916 D22 1.01993 -0.00031 0.00183 -0.01111 -0.00924 1.01069 D23 1.07482 0.00003 -0.00031 0.00122 0.00087 1.07569 D24 3.09602 0.00020 0.00075 -0.00117 -0.00032 3.09570 D25 -1.08881 -0.00026 0.00201 -0.01088 -0.00883 -1.09764 D26 0.95455 -0.00005 0.00114 -0.00371 -0.00256 0.95198 D27 3.08329 -0.00013 0.00205 -0.00757 -0.00553 3.07776 D28 -1.16670 0.00010 0.00084 -0.00177 -0.00094 -1.16764 D29 3.12158 0.00002 -0.00143 0.00489 0.00348 3.12506 D30 -1.03286 -0.00006 -0.00052 0.00102 0.00051 -1.03235 D31 1.00033 0.00017 -0.00172 0.00682 0.00511 1.00543 D32 -1.07211 -0.00007 -0.00049 0.00109 0.00064 -1.07146 D33 1.05664 -0.00015 0.00042 -0.00277 -0.00233 1.05431 D34 3.08983 0.00008 -0.00078 0.00303 0.00227 3.09210 D35 -1.07100 -0.00020 0.00024 -0.00164 -0.00149 -1.07250 D36 0.95020 -0.00003 0.00131 -0.00402 -0.00268 0.94752 D37 3.11383 0.00026 -0.00101 0.00808 0.00702 3.12086 D38 1.07823 -0.00015 -0.00064 0.00161 0.00088 1.07912 D39 3.09944 0.00001 0.00042 -0.00077 -0.00030 3.09913 D40 -1.02011 0.00031 -0.00190 0.01134 0.00940 -1.01071 D41 -3.09620 -0.00020 -0.00082 0.00138 0.00047 -3.09574 D42 -1.07500 -0.00003 0.00025 -0.00100 -0.00072 -1.07572 D43 1.08864 0.00026 -0.00208 0.01110 0.00898 1.09762 D44 -3.08358 0.00013 -0.00208 0.00772 0.00565 -3.07793 D45 1.16641 -0.00010 -0.00088 0.00192 0.00106 1.16747 D46 -0.95479 0.00005 -0.00117 0.00386 0.00268 -0.95211 D47 1.03260 0.00006 0.00049 -0.00089 -0.00041 1.03220 D48 -1.00059 -0.00017 0.00169 -0.00668 -0.00499 -1.00558 D49 -3.12179 -0.00002 0.00140 -0.00475 -0.00337 -3.12517 D50 -1.05689 0.00015 -0.00044 0.00289 0.00242 -1.05447 D51 -3.09008 -0.00008 0.00076 -0.00290 -0.00217 -3.09225 D52 1.07190 0.00007 0.00046 -0.00097 -0.00055 1.07135 D53 2.10198 -0.00053 -0.00722 -0.01867 -0.02598 2.07600 D54 0.02550 -0.00058 -0.00665 -0.02052 -0.02732 -0.00182 D55 -2.07037 -0.00084 -0.00478 -0.02973 -0.03458 -2.10495 D56 -1.07594 0.00108 0.00874 0.05860 0.06717 -1.00876 D57 3.13077 0.00103 0.00930 0.05675 0.06583 -3.08659 D58 1.03490 0.00076 0.01118 0.04754 0.05857 1.09347 D59 -0.04393 0.00097 0.01135 0.03562 0.04699 0.00306 D60 3.13096 -0.00050 -0.00324 -0.03493 -0.03868 3.09228 D61 0.00015 0.00000 0.00005 -0.00016 -0.00011 0.00004 D62 -2.11058 -0.00002 -0.00015 0.00080 0.00065 -2.10994 D63 2.13034 0.00010 0.00020 0.00190 0.00212 2.13247 D64 2.11089 0.00002 0.00024 -0.00110 -0.00085 2.11004 D65 0.00015 0.00000 0.00005 -0.00014 -0.00009 0.00006 D66 -2.04211 0.00012 0.00039 0.00095 0.00138 -2.04072 D67 -2.12998 -0.00010 -0.00011 -0.00221 -0.00235 -2.13233 D68 2.04247 -0.00012 -0.00030 -0.00125 -0.00160 2.04087 D69 0.00021 0.00000 0.00004 -0.00016 -0.00012 0.00009 D70 -2.10226 0.00052 0.00715 0.01890 0.02614 -2.07612 D71 1.07557 -0.00108 -0.00876 -0.05828 -0.06688 1.00868 D72 -0.02576 0.00058 0.00657 0.02076 0.02748 0.00172 D73 -3.13112 -0.00102 -0.00934 -0.05643 -0.06554 3.08653 D74 2.07004 0.00084 0.00471 0.02997 0.03475 2.10479 D75 -1.03532 -0.00076 -0.01120 -0.04721 -0.05827 -1.09359 D76 0.04404 -0.00097 -0.01132 -0.03572 -0.04705 -0.00302 D77 -3.13077 0.00050 0.00323 0.03476 0.03849 -3.09227 D78 0.00017 0.00000 0.00003 -0.00011 -0.00008 0.00009 D79 -2.11245 0.00005 -0.00083 0.00314 0.00231 -2.11014 D80 2.10007 0.00003 -0.00012 0.00044 0.00033 2.10040 D81 2.11285 -0.00005 0.00088 -0.00335 -0.00248 2.11038 D82 0.00023 0.00000 0.00002 -0.00010 -0.00008 0.00015 D83 -2.07043 -0.00002 0.00074 -0.00280 -0.00206 -2.07249 D84 -2.09967 -0.00003 0.00017 -0.00066 -0.00050 -2.10017 D85 2.07089 0.00002 -0.00070 0.00259 0.00189 2.07278 D86 0.00023 0.00000 0.00002 -0.00011 -0.00009 0.00015 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.068757 0.001800 NO RMS Displacement 0.011267 0.001200 NO Predicted change in Energy=-3.298299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019197 -0.668789 1.473900 2 6 0 1.018953 0.670146 1.473502 3 6 0 1.148853 1.299079 0.102816 4 6 0 1.149345 -1.298486 0.103591 5 1 0 0.937399 -1.274664 2.371320 6 1 0 0.936924 1.276520 2.370564 7 1 0 1.119844 2.388908 0.135327 8 1 0 1.120754 -2.388308 0.136739 9 6 0 -1.388487 -1.144488 -0.241311 10 6 0 -0.016912 -0.768785 -0.787761 11 6 0 -0.017213 0.768397 -0.788182 12 6 0 -1.388907 1.143860 -0.241856 13 8 0 -2.117919 -0.000379 0.051388 14 1 0 0.074572 -1.198359 -1.789637 15 1 0 0.074014 1.197410 -1.790327 16 8 0 -1.820213 2.233571 -0.014842 17 8 0 -1.819398 -2.234250 -0.013781 18 6 0 2.465488 -0.779115 -0.545362 19 1 0 2.548861 -1.170568 -1.564348 20 1 0 3.317496 -1.167706 0.017060 21 6 0 2.465160 0.779829 -0.545894 22 1 0 2.548218 1.170607 -1.565165 23 1 0 3.317082 1.169175 0.016134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338935 0.000000 3 C 2.401913 1.513675 0.000000 4 C 1.513671 2.401910 2.597565 0.000000 5 H 1.085882 2.143598 3.437292 2.277737 0.000000 6 H 2.143596 1.085881 2.277741 3.437287 2.551183 7 H 3.339374 2.180605 1.090700 3.687649 4.295895 8 H 2.180610 3.339377 3.687650 1.090701 2.503433 9 C 2.994191 3.468321 3.539426 2.565787 3.500362 10 C 2.489705 2.873474 2.535389 1.560528 3.338625 11 C 2.873441 2.489681 1.560517 2.535374 3.881731 12 C 3.468210 2.994103 2.565759 3.539366 4.253193 13 O 3.508819 3.508844 3.516111 3.516080 4.042383 14 H 3.438522 3.877015 3.312500 2.179329 4.250160 15 H 3.877015 3.438531 2.179359 3.312515 4.916898 16 O 4.324616 3.566558 3.114880 4.616029 5.060228 17 O 3.566719 4.324785 4.616116 3.114942 3.769541 18 C 2.486231 2.875523 2.544121 1.556637 3.329814 19 H 3.438401 3.867477 3.292205 2.181062 4.254073 20 H 2.766492 3.283629 3.285634 2.173815 3.349454 21 C 2.875564 2.486263 1.556634 2.544129 3.881383 22 H 3.867454 3.438403 2.181030 3.292114 4.906119 23 H 3.283818 2.766649 2.173845 3.285739 4.145134 6 7 8 9 10 6 H 0.000000 7 H 2.503428 0.000000 8 H 4.295897 4.777217 0.000000 9 C 4.253317 4.349537 2.826004 0.000000 10 C 3.881764 3.480708 2.184454 1.523476 0.000000 11 C 3.338599 2.184450 3.480695 2.416318 1.537182 12 C 3.500261 2.825994 4.349477 2.288348 2.416318 13 O 4.042415 4.024779 4.024736 1.388067 2.389320 14 H 4.916905 4.203162 2.494273 2.130906 1.093919 15 H 4.250163 2.494307 4.203168 3.165888 2.208920 16 O 3.769339 2.947985 5.480332 3.413057 3.586564 17 O 5.060427 5.480417 2.948030 1.193748 2.448589 18 C 3.881335 3.508627 2.205238 3.883178 2.494228 19 H 4.906130 4.195337 2.532998 4.153771 2.710666 20 H 4.144918 4.182483 2.515923 4.713127 3.453281 21 C 3.329855 2.205238 3.508633 4.318143 2.935538 22 H 4.254110 2.533019 4.195236 4.754987 3.308397 23 H 3.349628 2.515911 4.182593 5.249923 3.939219 11 12 13 14 15 11 C 0.000000 12 C 1.523479 0.000000 13 O 2.389322 1.388068 0.000000 14 H 2.208952 3.165974 3.103474 0.000000 15 H 1.093923 2.130907 3.103414 2.395770 0.000000 16 O 2.448591 1.193746 2.254672 4.303284 2.795366 17 O 3.586566 3.413059 2.254672 2.795328 4.303187 18 C 2.935568 4.318138 4.687234 2.727722 3.343013 19 H 3.308588 4.755164 5.075311 2.484679 3.432675 20 H 3.939187 5.249820 5.559457 3.712364 4.402340 21 C 2.494195 3.883142 4.687225 3.342908 2.727740 22 H 2.710519 4.153652 5.075164 3.432392 2.484573 23 H 3.453269 4.713123 5.559526 4.402260 3.712356 16 17 18 19 20 16 O 0.000000 17 O 4.467822 0.000000 18 C 5.265450 4.556341 0.000000 19 H 5.751343 4.755771 1.094769 0.000000 20 H 6.161636 5.246536 1.092354 1.758311 0.000000 21 C 4.556293 5.265477 1.558943 2.201886 2.199155 22 H 4.755690 5.751166 2.201876 2.341175 2.926249 23 H 5.246494 6.161787 2.199164 2.926173 2.336881 21 22 23 21 C 0.000000 22 H 1.094770 0.000000 23 H 1.092354 1.758312 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 0.956139 -0.669405 1.470624 2 6 0 0.956190 0.669531 1.470552 3 6 0 1.059072 1.298769 0.097713 4 6 0 1.058992 -1.298796 0.097857 5 1 0 0.891985 -1.275480 2.369343 6 1 0 0.892073 1.275704 2.369207 7 1 0 1.030958 2.388597 0.131053 8 1 0 1.030817 -2.388620 0.131303 9 6 0 -1.485136 -1.144153 -0.196701 10 6 0 -0.124562 -0.768620 -0.770106 11 6 0 -0.124524 0.768563 -0.770153 12 6 0 -1.485049 1.144196 -0.196690 13 8 0 -2.208372 0.000047 0.110655 14 1 0 -0.053027 -1.197970 -1.773700 15 1 0 -0.053057 1.197800 -1.773805 16 8 0 -1.911531 2.233947 0.039079 17 8 0 -1.911704 -2.233875 0.039054 18 6 0 2.362147 -0.779558 -0.576900 19 1 0 2.425243 -1.170781 -1.597431 20 1 0 3.225034 -1.168475 -0.031548 21 6 0 2.362161 0.779385 -0.577052 22 1 0 2.425114 1.170394 -1.597675 23 1 0 3.225130 1.168406 -0.031906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873803 0.8950162 0.6644591 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 830.8126697287 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= 8.56D-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\endo\endo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.002128 -0.000022 Ang= -0.24 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) = -612.757916605 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000393774 -0.000268328 -0.000370929 2 6 0.000395369 0.000267978 -0.000371809 3 6 -0.000706140 -0.002047565 0.000460290 4 6 -0.000708741 0.002046380 0.000458046 5 1 -0.000069600 -0.000335312 0.000051513 6 1 -0.000069220 0.000335911 0.000051398 7 1 0.000066721 0.001214312 0.000024012 8 1 0.000067596 -0.001213811 0.000025796 9 6 0.006197910 0.002763091 0.004487487 10 6 -0.001513361 0.000077227 -0.000786000 11 6 -0.001521319 -0.000078524 -0.000791162 12 6 0.006197769 -0.002762775 0.004481656 13 8 -0.000148832 -0.000000515 -0.003763372 14 1 0.000251154 -0.000203803 -0.001358790 15 1 0.000252869 0.000206697 -0.001355295 16 8 -0.003943915 0.006890233 -0.000777520 17 8 -0.003940936 -0.006889841 -0.000776537 18 6 -0.001644270 0.001491053 0.000680487 19 1 0.000156964 -0.000409647 -0.001177569 20 1 0.000886433 -0.000382166 0.000652861 21 6 -0.001644126 -0.001492392 0.000679211 22 1 0.000158649 0.000409156 -0.001177742 23 1 0.000885250 0.000382639 0.000653966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890233 RMS 0.002132847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007565087 RMS 0.001074040 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.01D-04 DEPred=-3.30D-04 R=-6.09D-01 Trust test=-6.09D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62118. Iteration 1 RMS(Cart)= 0.00702811 RMS(Int)= 0.00014927 Iteration 2 RMS(Cart)= 0.00012086 RMS(Int)= 0.00005985 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53022 0.00056 -0.00062 0.00000 -0.00064 2.52959 R2 2.86042 -0.00033 0.00193 0.00000 0.00193 2.86235 R3 2.05202 0.00024 -0.00013 0.00000 -0.00013 2.05189 R4 2.86043 -0.00033 0.00193 0.00000 0.00193 2.86236 R5 2.05202 0.00024 -0.00013 0.00000 -0.00013 2.05189 R6 2.06112 0.00121 0.00098 0.00000 0.00098 2.06211 R7 2.94895 -0.00068 -0.00236 0.00000 -0.00236 2.94659 R8 2.94161 -0.00065 -0.00135 0.00000 -0.00135 2.94026 R9 2.06113 0.00121 0.00098 0.00000 0.00098 2.06211 R10 2.94897 -0.00068 -0.00236 0.00000 -0.00236 2.94661 R11 2.94162 -0.00065 -0.00135 0.00000 -0.00135 2.94027 R12 2.87895 -0.00091 -0.00528 0.00000 -0.00528 2.87368 R13 2.62307 0.00167 0.00347 0.00000 0.00346 2.62653 R14 2.25586 0.00756 0.00291 0.00000 0.00291 2.25876 R15 2.90485 0.00123 0.00567 0.00000 0.00568 2.91053 R16 2.06721 0.00135 0.00107 0.00000 0.00107 2.06827 R17 2.87896 -0.00091 -0.00527 0.00000 -0.00527 2.87369 R18 2.06722 0.00135 0.00107 0.00000 0.00107 2.06828 R19 2.62307 0.00167 0.00347 0.00000 0.00347 2.62654 R20 2.25585 0.00757 0.00291 0.00000 0.00291 2.25876 R21 2.06881 0.00125 0.00115 0.00000 0.00115 2.06997 R22 2.06425 0.00117 0.00077 0.00000 0.00077 2.06503 R23 2.94598 -0.00093 -0.00223 0.00000 -0.00222 2.94376 R24 2.06881 0.00125 0.00115 0.00000 0.00115 2.06997 R25 2.06425 0.00117 0.00078 0.00000 0.00078 2.06503 A1 1.99957 -0.00010 -0.00098 0.00000 -0.00098 1.99858 A2 2.16300 0.00030 0.00366 0.00000 0.00366 2.16666 A3 2.12062 -0.00020 -0.00268 0.00000 -0.00268 2.11794 A4 1.99957 -0.00010 -0.00099 0.00000 -0.00099 1.99858 A5 2.16299 0.00030 0.00367 0.00000 0.00367 2.16666 A6 2.12062 -0.00020 -0.00267 0.00000 -0.00267 2.11794 A7 1.96697 0.00004 -0.00197 0.00000 -0.00198 1.96499 A8 1.88768 0.00023 0.00073 0.00000 0.00074 1.88842 A9 1.88740 -0.00017 -0.00041 0.00000 -0.00041 1.88699 A10 1.91446 -0.00009 0.00077 0.00000 0.00077 1.91523 A11 1.94789 -0.00002 -0.00145 0.00000 -0.00144 1.94645 A12 1.85510 0.00001 0.00264 0.00000 0.00264 1.85773 A13 1.96698 0.00004 -0.00198 0.00000 -0.00198 1.96500 A14 1.88770 0.00023 0.00075 0.00000 0.00076 1.88846 A15 1.88736 -0.00017 -0.00043 0.00000 -0.00042 1.88694 A16 1.91445 -0.00009 0.00076 0.00000 0.00076 1.91522 A17 1.94788 -0.00002 -0.00144 0.00000 -0.00143 1.94645 A18 1.85512 0.00001 0.00264 0.00000 0.00263 1.85775 A19 1.92354 -0.00208 -0.00265 0.00000 -0.00242 1.92112 A20 2.23760 0.00148 0.00380 0.00000 0.00413 2.24173 A21 2.12065 0.00070 -0.00065 0.00000 -0.00032 2.12033 A22 1.96519 -0.00096 0.00049 0.00000 0.00051 1.96570 A23 1.91744 -0.00018 -0.00148 0.00000 -0.00148 1.91595 A24 1.90427 0.00053 0.00267 0.00000 0.00267 1.90694 A25 1.81990 0.00095 0.00112 0.00000 0.00109 1.82099 A26 1.88279 0.00006 0.00250 0.00000 0.00251 1.88530 A27 1.97410 -0.00044 -0.00545 0.00000 -0.00543 1.96867 A28 1.91746 -0.00018 -0.00149 0.00000 -0.00149 1.91598 A29 1.96516 -0.00096 0.00050 0.00000 0.00052 1.96568 A30 1.90432 0.00053 0.00268 0.00000 0.00267 1.90700 A31 1.81989 0.00095 0.00112 0.00000 0.00109 1.82098 A32 1.97405 -0.00044 -0.00545 0.00000 -0.00543 1.96862 A33 1.88278 0.00006 0.00249 0.00000 0.00250 1.88528 A34 1.92354 -0.00208 -0.00265 0.00000 -0.00242 1.92112 A35 2.23760 0.00148 0.00381 0.00000 0.00414 2.24173 A36 2.12065 0.00070 -0.00065 0.00000 -0.00032 2.12033 A37 1.93790 0.00226 0.00240 0.00000 0.00230 1.94020 A38 1.91041 0.00001 0.00064 0.00000 0.00065 1.91106 A39 1.90301 -0.00010 -0.00078 0.00000 -0.00078 1.90223 A40 1.91093 0.00021 -0.00019 0.00000 -0.00019 1.91074 A41 1.86777 0.00004 -0.00231 0.00000 -0.00231 1.86547 A42 1.93613 -0.00010 0.00126 0.00000 0.00126 1.93739 A43 1.93486 -0.00006 0.00131 0.00000 0.00131 1.93617 A44 1.91092 0.00021 -0.00018 0.00000 -0.00018 1.91074 A45 1.91037 0.00001 0.00064 0.00000 0.00064 1.91101 A46 1.90305 -0.00010 -0.00078 0.00000 -0.00078 1.90227 A47 1.93612 -0.00010 0.00125 0.00000 0.00126 1.93738 A48 1.93488 -0.00006 0.00131 0.00000 0.00131 1.93619 A49 1.86777 0.00004 -0.00231 0.00000 -0.00231 1.86547 D1 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D2 -3.13804 0.00007 -0.00137 0.00000 -0.00137 -3.13942 D3 3.13805 -0.00007 0.00139 0.00000 0.00139 3.13944 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -3.11619 -0.00020 -0.00226 0.00000 -0.00225 -3.11844 D6 -0.99673 -0.00012 -0.00204 0.00000 -0.00203 -0.99876 D7 1.00539 -0.00008 0.00122 0.00000 0.00122 1.00661 D8 0.02887 -0.00013 -0.00360 0.00000 -0.00360 0.02527 D9 2.14833 -0.00005 -0.00338 0.00000 -0.00338 2.14495 D10 -2.13273 -0.00001 -0.00013 0.00000 -0.00013 -2.13286 D11 3.11617 0.00020 0.00225 0.00000 0.00224 3.11841 D12 0.99672 0.00012 0.00204 0.00000 0.00203 0.99875 D13 -1.00539 0.00008 -0.00122 0.00000 -0.00123 -1.00661 D14 -0.02887 0.00013 0.00361 0.00000 0.00361 -0.02526 D15 -2.14832 0.00006 0.00340 0.00000 0.00339 -2.14492 D16 2.13276 0.00001 0.00014 0.00000 0.00014 2.13290 D17 -0.94757 -0.00008 -0.00177 0.00000 -0.00176 -0.94933 D18 1.07244 0.00041 -0.00103 0.00000 -0.00105 1.07139 D19 -3.12090 0.00023 0.00426 0.00000 0.00425 -3.11665 D20 -3.09917 -0.00023 -0.00028 0.00000 -0.00028 -3.09944 D21 -1.07916 0.00026 0.00045 0.00000 0.00044 -1.07872 D22 1.01069 0.00009 0.00574 0.00000 0.00573 1.01642 D23 1.07569 -0.00016 -0.00054 0.00000 -0.00053 1.07516 D24 3.09570 0.00033 0.00020 0.00000 0.00018 3.09588 D25 -1.09764 0.00015 0.00548 0.00000 0.00547 -1.09217 D26 0.95198 0.00010 0.00159 0.00000 0.00159 0.95358 D27 3.07776 0.00011 0.00344 0.00000 0.00344 3.08120 D28 -1.16764 0.00011 0.00058 0.00000 0.00058 -1.16705 D29 3.12506 0.00001 -0.00216 0.00000 -0.00216 3.12289 D30 -1.03235 0.00003 -0.00032 0.00000 -0.00032 -1.03267 D31 1.00543 0.00003 -0.00317 0.00000 -0.00317 1.00226 D32 -1.07146 -0.00010 -0.00040 0.00000 -0.00041 -1.07187 D33 1.05431 -0.00008 0.00145 0.00000 0.00144 1.05575 D34 3.09210 -0.00008 -0.00141 0.00000 -0.00141 3.09068 D35 -1.07250 -0.00041 0.00093 0.00000 0.00095 -1.07155 D36 0.94752 0.00008 0.00167 0.00000 0.00166 0.94918 D37 3.12086 -0.00023 -0.00436 0.00000 -0.00435 3.11650 D38 1.07912 -0.00026 -0.00055 0.00000 -0.00053 1.07859 D39 3.09913 0.00023 0.00019 0.00000 0.00018 3.09931 D40 -1.01071 -0.00009 -0.00584 0.00000 -0.00583 -1.01654 D41 -3.09574 -0.00033 -0.00029 0.00000 -0.00027 -3.09600 D42 -1.07572 0.00016 0.00045 0.00000 0.00044 -1.07528 D43 1.09762 -0.00015 -0.00558 0.00000 -0.00557 1.09205 D44 -3.07793 -0.00011 -0.00351 0.00000 -0.00351 -3.08144 D45 1.16747 -0.00011 -0.00066 0.00000 -0.00066 1.16681 D46 -0.95211 -0.00010 -0.00167 0.00000 -0.00166 -0.95378 D47 1.03220 -0.00003 0.00025 0.00000 0.00025 1.03245 D48 -1.00558 -0.00002 0.00310 0.00000 0.00310 -1.00248 D49 -3.12517 -0.00001 0.00210 0.00000 0.00210 -3.12307 D50 -1.05447 0.00008 -0.00150 0.00000 -0.00150 -1.05597 D51 -3.09225 0.00008 0.00135 0.00000 0.00135 -3.09090 D52 1.07135 0.00009 0.00034 0.00000 0.00035 1.07170 D53 2.07600 0.00071 0.01614 0.00000 0.01615 2.09215 D54 -0.00182 0.00083 0.01697 0.00000 0.01700 0.01517 D55 -2.10495 0.00081 0.02148 0.00000 0.02150 -2.08346 D56 -1.00876 -0.00138 -0.04173 0.00000 -0.04170 -1.05047 D57 -3.08659 -0.00126 -0.04089 0.00000 -0.04086 -3.12745 D58 1.09347 -0.00128 -0.03638 0.00000 -0.03636 1.05711 D59 0.00306 -0.00142 -0.02919 0.00000 -0.02920 -0.02614 D60 3.09228 0.00054 0.02403 0.00000 0.02412 3.11640 D61 0.00004 0.00000 0.00007 0.00000 0.00007 0.00011 D62 -2.10994 0.00068 -0.00040 0.00000 -0.00040 -2.11034 D63 2.13247 0.00025 -0.00132 0.00000 -0.00133 2.13114 D64 2.11004 -0.00068 0.00053 0.00000 0.00053 2.11057 D65 0.00006 0.00000 0.00006 0.00000 0.00006 0.00012 D66 -2.04072 -0.00043 -0.00086 0.00000 -0.00087 -2.04159 D67 -2.13233 -0.00025 0.00146 0.00000 0.00147 -2.13086 D68 2.04087 0.00043 0.00099 0.00000 0.00100 2.04187 D69 0.00009 0.00000 0.00007 0.00000 0.00007 0.00017 D70 -2.07612 -0.00070 -0.01624 0.00000 -0.01625 -2.09237 D71 1.00868 0.00138 0.04155 0.00000 0.04152 1.05021 D72 0.00172 -0.00083 -0.01707 0.00000 -0.01710 -0.01537 D73 3.08653 0.00125 0.04071 0.00000 0.04068 3.12721 D74 2.10479 -0.00081 -0.02159 0.00000 -0.02160 2.08319 D75 -1.09359 0.00128 0.03620 0.00000 0.03617 -1.05742 D76 -0.00302 0.00142 0.02923 0.00000 0.02924 0.02622 D77 -3.09227 -0.00054 -0.02391 0.00000 -0.02400 -3.11628 D78 0.00009 0.00000 0.00005 0.00000 0.00005 0.00014 D79 -2.11014 -0.00008 -0.00144 0.00000 -0.00144 -2.11158 D80 2.10040 -0.00003 -0.00021 0.00000 -0.00021 2.10019 D81 2.11038 0.00008 0.00154 0.00000 0.00154 2.11192 D82 0.00015 0.00000 0.00005 0.00000 0.00005 0.00020 D83 -2.07249 0.00005 0.00128 0.00000 0.00128 -2.07121 D84 -2.10017 0.00003 0.00031 0.00000 0.00032 -2.09986 D85 2.07278 -0.00005 -0.00117 0.00000 -0.00117 2.07161 D86 0.00015 0.00000 0.00005 0.00000 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.042646 0.001800 NO RMS Displacement 0.007013 0.001200 NO Predicted change in Energy=-1.183469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024896 -0.668588 1.477417 2 6 0 1.024680 0.670011 1.477004 3 6 0 1.150376 1.297987 0.104363 4 6 0 1.150841 -1.297374 0.105172 5 1 0 0.944891 -1.277709 2.372715 6 1 0 0.944469 1.279655 2.371926 7 1 0 1.123606 2.388351 0.138273 8 1 0 1.124453 -2.387727 0.139753 9 6 0 -1.385401 -1.146921 -0.231174 10 6 0 -0.018655 -0.770274 -0.781283 11 6 0 -0.018978 0.769911 -0.781679 12 6 0 -1.385826 1.146259 -0.231603 13 8 0 -2.121608 -0.000419 0.043335 14 1 0 0.070497 -1.194578 -1.786228 15 1 0 0.069832 1.193690 -1.786880 16 8 0 -1.833946 2.237154 -0.037071 17 8 0 -1.833160 -2.237914 -0.036348 18 6 0 2.465316 -0.778545 -0.545878 19 1 0 2.548408 -1.171545 -1.564948 20 1 0 3.318067 -1.168593 0.015203 21 6 0 2.464981 0.779225 -0.546471 22 1 0 2.547702 1.171469 -1.565863 23 1 0 3.317671 1.170082 0.014140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338599 0.000000 3 C 2.401758 1.514694 0.000000 4 C 1.514692 2.401759 2.595361 0.000000 5 H 1.085812 2.145291 3.438292 2.276961 0.000000 6 H 2.145289 1.085811 2.276967 3.438291 2.557364 7 H 3.338851 2.180523 1.091219 3.685974 4.297053 8 H 2.180526 3.338855 3.685975 1.091220 2.500100 9 C 2.992928 3.468084 3.538408 2.562868 3.496799 10 C 2.490194 2.874514 2.535490 1.559281 3.336707 11 C 2.874451 2.490151 1.559270 2.535478 3.882266 12 C 3.467852 2.992773 2.562853 3.538282 4.253272 13 O 3.521864 3.521932 3.520719 3.520631 4.057203 14 H 3.440773 3.877607 3.309585 2.180620 4.250680 15 H 3.877610 3.440772 2.180654 3.309659 4.916886 16 O 4.348561 3.594454 3.131807 4.628399 5.087559 17 O 3.594823 4.348967 4.628594 3.131918 3.800414 18 C 2.486086 2.875030 2.542413 1.555922 3.328519 19 H 3.439483 3.868663 3.292367 2.181359 4.252967 20 H 2.765268 3.282827 3.284944 2.172912 3.346899 21 C 2.875087 2.486131 1.555919 2.542413 3.881146 22 H 3.868630 3.439491 2.181325 3.292227 4.907124 23 H 3.283094 2.765475 2.172940 3.285084 4.145436 6 7 8 9 10 6 H 0.000000 7 H 2.500101 0.000000 8 H 4.297055 4.776078 0.000000 9 C 4.253551 4.350834 2.824279 0.000000 10 C 3.882338 3.482421 2.184298 1.520684 0.000000 11 C 3.336660 2.184298 3.482406 2.417523 1.540186 12 C 3.496632 2.824332 4.350685 2.293180 2.417520 13 O 4.057309 4.030713 4.030564 1.389901 2.386438 14 H 4.916900 4.201204 2.498766 2.130752 1.094484 15 H 4.250653 2.498773 4.201272 3.164868 2.208214 16 O 3.799956 2.966601 5.492987 3.419186 3.590788 17 O 5.088055 5.493204 2.966636 1.195287 2.449760 18 C 3.881075 3.506776 2.203967 3.881078 2.495114 19 H 4.907136 4.195698 2.532341 4.153844 2.713846 20 H 4.145121 4.181227 2.512716 4.709967 3.453515 21 C 3.328577 2.203961 3.506779 4.316815 2.936755 22 H 4.253027 2.532376 4.195549 4.756640 3.312419 23 H 3.347125 2.512669 4.181386 5.248578 3.940654 11 12 13 14 15 11 C 0.000000 12 C 1.520689 0.000000 13 O 2.386443 1.389905 0.000000 14 H 2.208244 3.165004 3.094938 0.000000 15 H 1.094488 2.130745 3.094833 2.388268 0.000000 16 O 2.449765 1.195285 2.257420 4.296886 2.788371 17 O 3.590792 3.419190 2.257418 2.788286 4.296702 18 C 2.936841 4.316820 4.689619 2.728866 3.341877 19 H 3.312738 4.756913 5.076137 2.487878 3.433210 20 H 3.940646 5.248434 5.563766 3.713831 4.402150 21 C 2.495087 3.881052 4.689617 3.341623 2.728944 22 H 2.713676 4.153736 5.075952 3.432678 2.487807 23 H 3.453504 4.709972 5.563872 4.401940 3.713851 16 17 18 19 20 16 O 0.000000 17 O 4.475068 0.000000 18 C 5.276076 4.567962 0.000000 19 H 5.758356 4.761502 1.095380 0.000000 20 H 6.176171 5.261297 1.092765 1.757630 0.000000 21 C 4.567911 5.276113 1.557770 2.202217 2.199370 22 H 4.761483 5.758060 2.202206 2.343014 2.927307 23 H 5.261218 6.176411 2.199381 2.927200 2.338676 21 22 23 21 C 0.000000 22 H 1.095380 0.000000 23 H 1.092764 1.757630 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 0.969633 -0.669127 1.471604 2 6 0 0.969750 0.669472 1.471423 3 6 0 1.062548 1.297658 0.096262 4 6 0 1.062366 -1.297704 0.096619 5 1 0 0.911034 -1.278385 2.368464 6 1 0 0.911250 1.278979 2.368119 7 1 0 1.036882 2.388022 0.130991 8 1 0 1.036537 -2.388056 0.131640 9 6 0 -1.481196 -1.146551 -0.178586 10 6 0 -0.127983 -0.770153 -0.761354 11 6 0 -0.127920 0.770033 -0.761481 12 6 0 -1.481042 1.146629 -0.178615 13 8 0 -2.210290 0.000089 0.113750 14 1 0 -0.063143 -1.194302 -1.768224 15 1 0 -0.063211 1.193966 -1.768455 16 8 0 -1.924072 2.237603 0.026826 17 8 0 -1.924418 -2.237465 0.026771 18 6 0 2.360930 -0.779092 -0.585778 19 1 0 2.419381 -1.171934 -1.606620 20 1 0 3.226833 -1.169455 -0.045442 21 6 0 2.360981 0.778678 -0.586099 22 1 0 2.419254 1.171080 -1.607119 23 1 0 3.227012 1.169221 -0.046098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859499 0.8919033 0.6620593 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 830.2081235844 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= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000812 -0.000008 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 -0.001317 0.000014 Ang= 0.15 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758237105 A.U. after 9 cycles NFock= 9 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 0.000154020 -0.000802586 -0.000951003 2 6 0.000156199 0.000801809 -0.000952356 3 6 -0.000157591 -0.001352454 0.000848781 4 6 -0.000157450 0.001352299 0.000846613 5 1 -0.000009134 -0.000120964 0.000275389 6 1 -0.000008963 0.000121677 0.000275271 7 1 -0.000005497 0.000952876 -0.000056977 8 1 -0.000004003 -0.000952652 -0.000055947 9 6 0.001017116 0.001741906 -0.000928817 10 6 0.000373237 0.001491664 0.000666116 11 6 0.000366395 -0.001491177 0.000659533 12 6 0.001020424 -0.001745783 -0.000922750 13 8 0.001500245 0.000001396 -0.000276635 14 1 -0.000166737 -0.000570347 -0.000737359 15 1 -0.000163732 0.000571888 -0.000735266 16 8 -0.001625283 0.003999074 0.000961094 17 8 -0.001621975 -0.003997428 0.000965252 18 6 -0.001041738 0.000799897 0.000370262 19 1 -0.000037651 -0.000177652 -0.000904491 20 1 0.000745259 -0.000140607 0.000593861 21 6 -0.001041502 -0.000800795 0.000369010 22 1 -0.000036030 0.000177309 -0.000904513 23 1 0.000744391 0.000140649 0.000594936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999074 RMS 0.001051345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414009 RMS 0.000598050 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 Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00625 0.00860 0.01136 0.01263 Eigenvalues --- 0.01706 0.01911 0.02029 0.02722 0.03117 Eigenvalues --- 0.03729 0.03831 0.04190 0.04481 0.04617 Eigenvalues --- 0.04853 0.04930 0.05018 0.05081 0.05504 Eigenvalues --- 0.05713 0.06128 0.07513 0.07806 0.07821 Eigenvalues --- 0.08172 0.08233 0.08875 0.09409 0.10555 Eigenvalues --- 0.12128 0.15464 0.16000 0.16314 0.18689 Eigenvalues --- 0.21769 0.23618 0.24714 0.25000 0.26739 Eigenvalues --- 0.26999 0.27444 0.28927 0.28940 0.29109 Eigenvalues --- 0.29807 0.30500 0.31444 0.31535 0.31571 Eigenvalues --- 0.31623 0.31636 0.31655 0.31710 0.31748 Eigenvalues --- 0.32496 0.34391 0.34426 0.41621 0.44691 Eigenvalues --- 0.50457 0.95481 1.00818 RFO step: Lambda=-9.94998555D-05 EMin= 4.16916211D-03 Quartic linear search produced a step of 0.01015. Iteration 1 RMS(Cart)= 0.00184464 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52959 0.00061 0.00000 0.00095 0.00096 2.53054 R2 2.86235 -0.00075 -0.00001 -0.00217 -0.00218 2.86017 R3 2.05189 0.00030 0.00000 0.00081 0.00081 2.05270 R4 2.86236 -0.00075 -0.00001 -0.00217 -0.00218 2.86018 R5 2.05189 0.00030 0.00000 0.00081 0.00082 2.05270 R6 2.06211 0.00095 -0.00001 0.00277 0.00276 2.06487 R7 2.94659 -0.00015 0.00001 -0.00070 -0.00068 2.94591 R8 2.94026 -0.00035 0.00001 -0.00119 -0.00118 2.93908 R9 2.06211 0.00095 -0.00001 0.00277 0.00276 2.06487 R10 2.94661 -0.00015 0.00001 -0.00070 -0.00069 2.94593 R11 2.94027 -0.00035 0.00001 -0.00119 -0.00118 2.93909 R12 2.87368 0.00012 0.00003 0.00031 0.00034 2.87402 R13 2.62653 0.00046 -0.00002 0.00099 0.00097 2.62750 R14 2.25876 0.00441 -0.00002 0.00400 0.00398 2.26275 R15 2.91053 0.00029 -0.00004 0.00011 0.00008 2.91061 R16 2.06827 0.00089 -0.00001 0.00264 0.00264 2.07091 R17 2.87369 0.00012 0.00003 0.00031 0.00034 2.87402 R18 2.06828 0.00089 -0.00001 0.00264 0.00263 2.07092 R19 2.62654 0.00046 -0.00002 0.00099 0.00097 2.62751 R20 2.25876 0.00441 -0.00002 0.00400 0.00398 2.26274 R21 2.06997 0.00090 -0.00001 0.00259 0.00258 2.07255 R22 2.06503 0.00094 0.00000 0.00276 0.00276 2.06778 R23 2.94376 -0.00060 0.00001 -0.00183 -0.00182 2.94194 R24 2.06997 0.00090 -0.00001 0.00259 0.00258 2.07255 R25 2.06503 0.00094 0.00000 0.00276 0.00276 2.06778 A1 1.99858 -0.00004 0.00001 0.00003 0.00003 1.99862 A2 2.16666 -0.00004 -0.00002 -0.00021 -0.00023 2.16643 A3 2.11794 0.00008 0.00002 0.00019 0.00020 2.11814 A4 1.99858 -0.00004 0.00001 0.00003 0.00003 1.99861 A5 2.16666 -0.00004 -0.00002 -0.00021 -0.00023 2.16643 A6 2.11794 0.00008 0.00002 0.00018 0.00020 2.11814 A7 1.96499 0.00002 0.00001 0.00064 0.00065 1.96564 A8 1.88842 0.00013 0.00000 0.00077 0.00077 1.88919 A9 1.88699 -0.00004 0.00000 -0.00013 -0.00012 1.88687 A10 1.91523 -0.00004 0.00000 -0.00021 -0.00021 1.91502 A11 1.94645 0.00002 0.00001 -0.00010 -0.00009 1.94635 A12 1.85773 -0.00009 -0.00002 -0.00104 -0.00106 1.85668 A13 1.96500 0.00002 0.00001 0.00064 0.00065 1.96565 A14 1.88846 0.00013 0.00000 0.00076 0.00076 1.88922 A15 1.88694 -0.00004 0.00000 -0.00011 -0.00011 1.88683 A16 1.91522 -0.00004 0.00000 -0.00020 -0.00021 1.91501 A17 1.94645 0.00002 0.00001 -0.00011 -0.00010 1.94635 A18 1.85775 -0.00009 -0.00002 -0.00105 -0.00106 1.85669 A19 1.92112 -0.00121 0.00002 -0.00383 -0.00381 1.91731 A20 2.24173 0.00068 -0.00002 0.00280 0.00277 2.24450 A21 2.12033 0.00053 0.00001 0.00103 0.00103 2.12137 A22 1.96570 -0.00040 0.00000 -0.00227 -0.00228 1.96342 A23 1.91595 -0.00007 0.00001 -0.00006 -0.00005 1.91590 A24 1.90694 0.00017 -0.00002 0.00054 0.00052 1.90746 A25 1.82099 0.00047 -0.00001 0.00150 0.00149 1.82248 A26 1.88530 -0.00017 -0.00002 -0.00158 -0.00160 1.88371 A27 1.96867 0.00000 0.00003 0.00185 0.00188 1.97055 A28 1.91598 -0.00007 0.00001 -0.00007 -0.00006 1.91592 A29 1.96568 -0.00040 0.00000 -0.00227 -0.00228 1.96341 A30 1.90700 0.00017 -0.00002 0.00051 0.00049 1.90749 A31 1.82098 0.00047 -0.00001 0.00150 0.00149 1.82247 A32 1.96862 0.00000 0.00003 0.00186 0.00190 1.97052 A33 1.88528 -0.00016 -0.00002 -0.00157 -0.00158 1.88370 A34 1.92112 -0.00121 0.00002 -0.00383 -0.00381 1.91731 A35 2.24173 0.00068 -0.00002 0.00280 0.00277 2.24450 A36 2.12033 0.00053 0.00001 0.00103 0.00103 2.12137 A37 1.94020 0.00148 -0.00002 0.00470 0.00469 1.94489 A38 1.91106 -0.00001 0.00000 0.00014 0.00014 1.91120 A39 1.90223 0.00002 0.00000 0.00027 0.00027 1.90250 A40 1.91074 0.00011 0.00000 0.00035 0.00035 1.91108 A41 1.86547 0.00012 0.00001 0.00148 0.00149 1.86696 A42 1.93739 -0.00009 -0.00001 -0.00086 -0.00087 1.93653 A43 1.93617 -0.00015 -0.00001 -0.00133 -0.00134 1.93484 A44 1.91074 0.00011 0.00000 0.00034 0.00035 1.91109 A45 1.91101 -0.00001 0.00000 0.00016 0.00015 1.91116 A46 1.90227 0.00002 0.00000 0.00026 0.00026 1.90253 A47 1.93738 -0.00009 -0.00001 -0.00085 -0.00086 1.93652 A48 1.93619 -0.00015 -0.00001 -0.00134 -0.00134 1.93484 A49 1.86547 0.00012 0.00001 0.00148 0.00149 1.86696 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D2 -3.13942 0.00005 0.00001 0.00025 0.00026 -3.13916 D3 3.13944 -0.00005 -0.00001 -0.00025 -0.00026 3.13918 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -3.11844 -0.00007 0.00001 -0.00017 -0.00015 -3.11859 D6 -0.99876 -0.00003 0.00001 0.00051 0.00053 -0.99824 D7 1.00661 -0.00008 -0.00001 -0.00038 -0.00039 1.00623 D8 0.02527 -0.00002 0.00002 0.00007 0.00009 0.02537 D9 2.14495 0.00002 0.00002 0.00075 0.00077 2.14572 D10 -2.13286 -0.00004 0.00000 -0.00014 -0.00014 -2.13300 D11 3.11841 0.00007 -0.00001 0.00016 0.00015 3.11856 D12 0.99875 0.00003 -0.00001 -0.00051 -0.00053 0.99822 D13 -1.00661 0.00008 0.00001 0.00037 0.00038 -1.00624 D14 -0.02526 0.00002 -0.00002 -0.00008 -0.00010 -0.02536 D15 -2.14492 -0.00002 -0.00002 -0.00076 -0.00078 -2.14570 D16 2.13290 0.00004 0.00000 0.00013 0.00013 2.13303 D17 -0.94933 -0.00001 0.00001 0.00053 0.00054 -0.94879 D18 1.07139 0.00028 0.00001 0.00098 0.00098 1.07238 D19 -3.11665 -0.00008 -0.00003 -0.00211 -0.00214 -3.11879 D20 -3.09944 -0.00009 0.00000 -0.00063 -0.00062 -3.10007 D21 -1.07872 0.00020 0.00000 -0.00018 -0.00018 -1.07890 D22 1.01642 -0.00016 -0.00004 -0.00326 -0.00330 1.01312 D23 1.07516 -0.00004 0.00000 0.00023 0.00023 1.07539 D24 3.09588 0.00025 0.00000 0.00068 0.00068 3.09656 D25 -1.09217 -0.00011 -0.00003 -0.00241 -0.00244 -1.09461 D26 0.95358 0.00001 -0.00001 -0.00015 -0.00016 0.95342 D27 3.08120 -0.00004 -0.00002 -0.00089 -0.00091 3.08029 D28 -1.16705 0.00010 0.00000 0.00112 0.00111 -1.16594 D29 3.12289 0.00002 0.00001 0.00050 0.00051 3.12340 D30 -1.03267 -0.00003 0.00000 -0.00024 -0.00024 -1.03291 D31 1.00226 0.00012 0.00002 0.00177 0.00179 1.00405 D32 -1.07187 -0.00008 0.00000 -0.00046 -0.00046 -1.07232 D33 1.05575 -0.00013 -0.00001 -0.00120 -0.00120 1.05455 D34 3.09068 0.00002 0.00001 0.00081 0.00082 3.09150 D35 -1.07155 -0.00028 -0.00001 -0.00095 -0.00095 -1.07250 D36 0.94918 0.00001 -0.00001 -0.00049 -0.00050 0.94867 D37 3.11650 0.00008 0.00003 0.00214 0.00217 3.11868 D38 1.07859 -0.00020 0.00000 0.00020 0.00021 1.07880 D39 3.09931 0.00009 0.00000 0.00066 0.00066 3.09997 D40 -1.01654 0.00016 0.00004 0.00329 0.00333 -1.01321 D41 -3.09600 -0.00025 0.00000 -0.00066 -0.00066 -3.09666 D42 -1.07528 0.00004 0.00000 -0.00020 -0.00021 -1.07549 D43 1.09205 0.00011 0.00003 0.00243 0.00247 1.09452 D44 -3.08144 0.00004 0.00002 0.00096 0.00098 -3.08046 D45 1.16681 -0.00010 0.00000 -0.00104 -0.00104 1.16577 D46 -0.95378 -0.00001 0.00001 0.00021 0.00022 -0.95356 D47 1.03245 0.00003 0.00000 0.00030 0.00030 1.03275 D48 -1.00248 -0.00012 -0.00002 -0.00170 -0.00172 -1.00420 D49 -3.12307 -0.00002 -0.00001 -0.00045 -0.00046 -3.12353 D50 -1.05597 0.00013 0.00001 0.00126 0.00127 -1.05470 D51 -3.09090 -0.00002 -0.00001 -0.00075 -0.00075 -3.09165 D52 1.07170 0.00008 0.00000 0.00050 0.00050 1.07220 D53 2.09215 -0.00006 -0.00010 -0.00131 -0.00141 2.09075 D54 0.01517 -0.00005 -0.00010 -0.00097 -0.00107 0.01410 D55 -2.08346 -0.00022 -0.00013 -0.00313 -0.00326 -2.08672 D56 -1.05047 0.00015 0.00026 0.00376 0.00402 -1.04644 D57 -3.12745 0.00016 0.00025 0.00410 0.00435 -3.12309 D58 1.05711 -0.00001 0.00023 0.00194 0.00217 1.05928 D59 -0.02614 0.00007 0.00018 0.00161 0.00179 -0.02435 D60 3.11640 -0.00013 -0.00015 -0.00305 -0.00319 3.11321 D61 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D62 -2.11034 0.00025 0.00000 0.00183 0.00184 -2.10851 D63 2.13114 0.00016 0.00001 0.00187 0.00188 2.13301 D64 2.11057 -0.00025 0.00000 -0.00188 -0.00188 2.10868 D65 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00009 D66 -2.04159 -0.00009 0.00001 0.00001 0.00002 -2.04157 D67 -2.13086 -0.00016 -0.00001 -0.00194 -0.00195 -2.13281 D68 2.04187 0.00009 -0.00001 -0.00008 -0.00009 2.04178 D69 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D70 -2.09237 0.00006 0.00010 0.00135 0.00146 -2.09092 D71 1.05021 -0.00014 -0.00026 -0.00361 -0.00386 1.04634 D72 -0.01537 0.00005 0.00011 0.00101 0.00111 -0.01426 D73 3.12721 -0.00016 -0.00025 -0.00395 -0.00420 3.12300 D74 2.08319 0.00022 0.00013 0.00320 0.00333 2.08652 D75 -1.05742 0.00001 -0.00022 -0.00176 -0.00199 -1.05941 D76 0.02622 -0.00007 -0.00018 -0.00163 -0.00181 0.02441 D77 -3.11628 0.00013 0.00015 0.00293 0.00307 -3.11321 D78 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D79 -2.11158 0.00000 0.00001 0.00009 0.00010 -2.11148 D80 2.10019 0.00001 0.00000 -0.00034 -0.00034 2.09985 D81 2.11192 0.00000 -0.00001 -0.00018 -0.00019 2.11172 D82 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D83 -2.07121 0.00000 -0.00001 -0.00049 -0.00049 -2.07171 D84 -2.09986 -0.00001 0.00000 0.00025 0.00025 -2.09961 D85 2.07161 -0.00001 0.00001 0.00038 0.00038 2.07199 D86 0.00020 0.00000 0.00000 -0.00005 -0.00006 0.00014 Item Value Threshold Converged? Maximum Force 0.004414 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.008108 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-4.976491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023900 -0.668853 1.476350 2 6 0 1.023676 0.670252 1.475944 3 6 0 1.149717 1.297801 0.104413 4 6 0 1.150192 -1.297196 0.105207 5 1 0 0.943793 -1.278009 2.372138 6 1 0 0.943359 1.279924 2.371361 7 1 0 1.123113 2.389650 0.137710 8 1 0 1.123986 -2.389034 0.139165 9 6 0 -1.383979 -1.149180 -0.231823 10 6 0 -0.017906 -0.770297 -0.782568 11 6 0 -0.018225 0.769930 -0.782976 12 6 0 -1.384411 1.148529 -0.232302 13 8 0 -2.117317 -0.000407 0.043481 14 1 0 0.070652 -1.197049 -1.788048 15 1 0 0.070038 1.196157 -1.788707 16 8 0 -1.833062 2.240663 -0.033042 17 8 0 -1.832218 -2.241402 -0.032111 18 6 0 2.464094 -0.778059 -0.545262 19 1 0 2.547333 -1.170636 -1.565952 20 1 0 3.318159 -1.167282 0.017235 21 6 0 2.463769 0.778747 -0.545816 22 1 0 2.546699 1.170623 -1.566801 23 1 0 3.317750 1.168733 0.016279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339105 0.000000 3 C 2.401202 1.513540 0.000000 4 C 1.513538 2.401203 2.594997 0.000000 5 H 1.086243 2.145988 3.437990 2.276388 0.000000 6 H 2.145988 1.086242 2.276391 3.437991 2.557933 7 H 3.340096 2.181075 1.092680 3.687088 4.298435 8 H 2.181079 3.340100 3.687089 1.092681 2.500603 9 C 2.991062 3.467507 3.538416 2.560766 3.495101 10 C 2.489652 2.874188 2.535174 1.558916 3.336886 11 C 2.874139 2.489621 1.558908 2.535168 3.882560 12 C 3.467323 2.990942 2.560754 3.538318 4.253436 13 O 3.516701 3.516757 3.516045 3.515976 4.052814 14 H 3.441507 3.879267 3.312109 2.181709 4.251597 15 H 3.879267 3.441504 2.181729 3.312167 4.919103 16 O 4.348077 3.592239 3.131270 4.629834 5.086930 17 O 3.592461 4.348343 4.629960 3.131318 3.796679 18 C 2.484552 2.873618 2.541428 1.555297 3.327534 19 H 3.439221 3.868272 3.291904 2.181924 4.253401 20 H 2.764249 3.281617 3.284262 2.173636 3.345959 21 C 2.873660 2.484582 1.555296 2.541427 3.880081 22 H 3.868250 3.439225 2.181900 3.291804 4.907173 23 H 3.281810 2.764394 2.173659 3.284359 4.143946 6 7 8 9 10 6 H 0.000000 7 H 2.500600 0.000000 8 H 4.298439 4.778684 0.000000 9 C 4.253659 4.352629 2.822190 0.000000 10 C 3.882616 3.483404 2.184907 1.520864 0.000000 11 C 3.336851 2.184904 3.483396 2.419098 1.540228 12 C 3.494972 2.822227 4.352515 2.297709 2.419095 13 O 4.052902 4.027610 4.027498 1.390416 2.383824 14 H 4.919115 4.204834 2.498898 2.130746 1.095879 15 H 4.251572 2.498894 4.204889 3.168384 2.210655 16 O 3.796403 2.964848 5.496169 3.425233 3.594783 17 O 5.087263 5.496313 2.964839 1.197394 2.453378 18 C 3.880028 3.507001 2.204444 3.878613 2.493331 19 H 4.907180 4.196010 2.533345 4.151575 2.711902 20 H 4.143718 4.181447 2.514347 4.708764 3.453492 21 C 3.327573 2.204443 3.507001 4.315166 2.935013 22 H 4.253441 2.533373 4.195902 4.755405 3.310497 23 H 3.346118 2.514321 4.181556 5.247907 3.940126 11 12 13 14 15 11 C 0.000000 12 C 1.520868 0.000000 13 O 2.383828 1.390418 0.000000 14 H 2.210674 3.168484 3.094133 0.000000 15 H 1.095881 2.130748 3.094060 2.393207 0.000000 16 O 2.453383 1.197393 2.260321 4.303724 2.791978 17 O 3.594786 3.425235 2.260321 2.791936 4.303606 18 C 2.935079 4.315167 4.684089 2.729219 3.342931 19 H 3.310731 4.755602 5.071358 2.486759 3.433412 20 H 3.940125 5.247800 5.559378 3.715674 4.404266 21 C 2.493314 3.878597 4.684090 3.342741 2.729277 22 H 2.711784 4.151505 5.071229 3.433020 2.486713 23 H 3.453488 4.708770 5.559459 4.404108 3.715691 16 17 18 19 20 16 O 0.000000 17 O 4.482065 0.000000 18 C 5.276419 4.567603 0.000000 19 H 5.759742 4.762319 1.096747 0.000000 20 H 6.176705 5.261421 1.094223 1.760871 0.000000 21 C 4.567591 5.276428 1.556806 2.201762 2.198645 22 H 4.762321 5.759523 2.201756 2.341259 2.927477 23 H 5.261400 6.176854 2.198649 2.927396 2.336015 21 22 23 21 C 0.000000 22 H 1.096747 0.000000 23 H 1.094223 1.760871 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 0.967343 -0.669432 1.470754 2 6 0 0.967429 0.669672 1.470633 3 6 0 1.061418 1.297486 0.096654 4 6 0 1.061294 -1.297511 0.096895 5 1 0 0.908122 -1.278762 2.368047 6 1 0 0.908279 1.279172 2.367814 7 1 0 1.035863 2.389334 0.130793 8 1 0 1.035631 -2.389350 0.131230 9 6 0 -1.480049 -1.148832 -0.180578 10 6 0 -0.127179 -0.770150 -0.763131 11 6 0 -0.127140 0.770078 -0.763209 12 6 0 -1.479945 1.148877 -0.180567 13 8 0 -2.206456 0.000052 0.112089 14 1 0 -0.062328 -1.196707 -1.770500 15 1 0 -0.062387 1.196500 -1.770645 16 8 0 -1.923539 2.241073 0.029389 17 8 0 -1.923742 -2.240992 0.029364 18 6 0 2.359702 -0.778541 -0.584102 19 1 0 2.418887 -1.170918 -1.606545 20 1 0 3.226632 -1.168084 -0.041871 21 6 0 2.359735 0.778265 -0.584323 22 1 0 2.418790 1.170341 -1.606890 23 1 0 3.226757 1.167931 -0.042329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839676 0.8931154 0.6621753 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 830.1371612977 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= 8.45D-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\endo\endo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000175 -0.000010 Ang= -0.02 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) = -612.758288853 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046614 -0.000268393 -0.000192276 2 6 0.000047317 0.000267941 -0.000193046 3 6 0.000017942 -0.000151710 0.000363824 4 6 0.000017096 0.000151355 0.000362524 5 1 0.000006074 0.000061874 0.000027663 6 1 0.000006197 -0.000061647 0.000027737 7 1 -0.000009890 -0.000007224 -0.000051871 8 1 -0.000009602 0.000007409 -0.000051351 9 6 0.000081794 0.000256485 0.000045596 10 6 -0.000096722 0.000478541 -0.000188404 11 6 -0.000099956 -0.000479341 -0.000189026 12 6 0.000078864 -0.000258279 0.000037122 13 8 0.000205583 0.000000784 -0.000079134 14 1 -0.000017583 -0.000032403 -0.000002130 15 1 -0.000016698 0.000034053 -0.000000412 16 8 -0.000182821 0.000248152 0.000072023 17 8 -0.000183628 -0.000247406 0.000069540 18 6 0.000037926 -0.000035452 0.000013659 19 1 0.000005801 -0.000014634 -0.000005306 20 1 0.000010653 0.000018005 -0.000037390 21 6 0.000037864 0.000035225 0.000012132 22 1 0.000007209 0.000014629 -0.000005205 23 1 0.000009966 -0.000017967 -0.000036272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479341 RMS 0.000147786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305248 RMS 0.000060697 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 4 3 5 6 DE= -5.17D-05 DEPred=-4.98D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.2426D-01 6.2359D-02 Trust test= 1.04D+00 RLast= 2.08D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00417 0.00625 0.00859 0.01139 0.01262 Eigenvalues --- 0.01707 0.01911 0.02026 0.02685 0.03122 Eigenvalues --- 0.03729 0.03838 0.04188 0.04483 0.04618 Eigenvalues --- 0.04852 0.04922 0.05020 0.05073 0.05530 Eigenvalues --- 0.05715 0.06156 0.07518 0.07781 0.07820 Eigenvalues --- 0.08181 0.08203 0.08890 0.09382 0.10563 Eigenvalues --- 0.12110 0.15394 0.16000 0.16302 0.18686 Eigenvalues --- 0.21492 0.23782 0.24710 0.25000 0.26597 Eigenvalues --- 0.26739 0.27084 0.28928 0.29105 0.29511 Eigenvalues --- 0.29812 0.30564 0.31535 0.31561 0.31586 Eigenvalues --- 0.31623 0.31636 0.31702 0.31748 0.31951 Eigenvalues --- 0.32985 0.34391 0.34511 0.41751 0.44702 Eigenvalues --- 0.50426 0.95481 0.97675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07158944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05154 -0.05154 Iteration 1 RMS(Cart)= 0.00031148 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53054 0.00006 0.00005 0.00013 0.00018 2.53072 R2 2.86017 -0.00021 -0.00011 -0.00069 -0.00080 2.85937 R3 2.05270 -0.00001 0.00004 -0.00005 -0.00001 2.05269 R4 2.86018 -0.00021 -0.00011 -0.00069 -0.00080 2.85937 R5 2.05270 -0.00001 0.00004 -0.00005 -0.00001 2.05269 R6 2.06487 -0.00001 0.00014 -0.00014 0.00000 2.06487 R7 2.94591 0.00018 -0.00004 0.00072 0.00069 2.94660 R8 2.93908 0.00004 -0.00006 0.00023 0.00017 2.93926 R9 2.06487 -0.00001 0.00014 -0.00014 0.00000 2.06487 R10 2.94593 0.00018 -0.00004 0.00072 0.00068 2.94661 R11 2.93909 0.00004 -0.00006 0.00023 0.00017 2.93926 R12 2.87402 0.00004 0.00002 0.00032 0.00034 2.87435 R13 2.62750 -0.00015 0.00005 -0.00051 -0.00046 2.62704 R14 2.26275 0.00030 0.00021 0.00014 0.00034 2.26309 R15 2.91061 -0.00030 0.00000 -0.00145 -0.00145 2.90916 R16 2.07091 0.00002 0.00014 -0.00005 0.00008 2.07099 R17 2.87402 0.00004 0.00002 0.00032 0.00034 2.87436 R18 2.07092 0.00002 0.00014 -0.00006 0.00008 2.07099 R19 2.62751 -0.00015 0.00005 -0.00051 -0.00046 2.62705 R20 2.26274 0.00031 0.00021 0.00014 0.00034 2.26309 R21 2.07255 0.00000 0.00013 -0.00010 0.00004 2.07259 R22 2.06778 -0.00001 0.00014 -0.00015 -0.00001 2.06778 R23 2.94194 -0.00003 -0.00009 0.00010 0.00001 2.94195 R24 2.07255 0.00000 0.00013 -0.00010 0.00004 2.07259 R25 2.06778 -0.00001 0.00014 -0.00015 -0.00001 2.06778 A1 1.99862 -0.00001 0.00000 -0.00015 -0.00015 1.99846 A2 2.16643 -0.00006 -0.00001 -0.00049 -0.00050 2.16593 A3 2.11814 0.00007 0.00001 0.00064 0.00065 2.11879 A4 1.99861 -0.00001 0.00000 -0.00015 -0.00015 1.99846 A5 2.16643 -0.00006 -0.00001 -0.00049 -0.00050 2.16592 A6 2.11814 0.00007 0.00001 0.00064 0.00065 2.11879 A7 1.96564 0.00000 0.00003 0.00027 0.00030 1.96594 A8 1.88919 0.00001 0.00004 0.00032 0.00036 1.88955 A9 1.88687 0.00001 -0.00001 0.00006 0.00005 1.88692 A10 1.91502 -0.00002 -0.00001 -0.00053 -0.00054 1.91448 A11 1.94635 -0.00002 0.00000 -0.00022 -0.00023 1.94612 A12 1.85668 0.00002 -0.00005 0.00012 0.00006 1.85674 A13 1.96565 0.00000 0.00003 0.00026 0.00030 1.96595 A14 1.88922 0.00001 0.00004 0.00030 0.00034 1.88956 A15 1.88683 0.00001 -0.00001 0.00007 0.00007 1.88690 A16 1.91501 -0.00002 -0.00001 -0.00052 -0.00053 1.91448 A17 1.94635 -0.00002 -0.00001 -0.00022 -0.00023 1.94612 A18 1.85669 0.00002 -0.00005 0.00012 0.00007 1.85676 A19 1.91731 -0.00006 -0.00020 -0.00010 -0.00029 1.91701 A20 2.24450 0.00012 0.00014 0.00031 0.00045 2.24495 A21 2.12137 -0.00005 0.00005 -0.00021 -0.00016 2.12121 A22 1.96342 -0.00005 -0.00012 -0.00047 -0.00059 1.96283 A23 1.91590 0.00000 0.00000 -0.00005 -0.00005 1.91585 A24 1.90746 0.00001 0.00003 0.00003 0.00005 1.90751 A25 1.82248 0.00002 0.00008 0.00008 0.00016 1.82264 A26 1.88371 0.00000 -0.00008 -0.00008 -0.00016 1.88354 A27 1.97055 0.00000 0.00010 0.00048 0.00058 1.97113 A28 1.91592 0.00000 0.00000 -0.00005 -0.00005 1.91586 A29 1.96341 -0.00005 -0.00012 -0.00045 -0.00057 1.96284 A30 1.90749 0.00001 0.00003 0.00001 0.00003 1.90752 A31 1.82247 0.00003 0.00008 0.00009 0.00016 1.82263 A32 1.97052 0.00001 0.00010 0.00050 0.00060 1.97111 A33 1.88370 0.00000 -0.00008 -0.00010 -0.00018 1.88352 A34 1.91731 -0.00006 -0.00020 -0.00010 -0.00029 1.91701 A35 2.24450 0.00012 0.00014 0.00031 0.00045 2.24495 A36 2.12137 -0.00005 0.00005 -0.00021 -0.00016 2.12121 A37 1.94489 0.00007 0.00024 0.00002 0.00026 1.94515 A38 1.91120 0.00000 0.00001 0.00002 0.00003 1.91123 A39 1.90250 0.00003 0.00001 0.00034 0.00035 1.90285 A40 1.91108 -0.00003 0.00002 -0.00027 -0.00025 1.91083 A41 1.86696 -0.00001 0.00008 -0.00011 -0.00003 1.86693 A42 1.93653 0.00001 -0.00004 0.00012 0.00008 1.93660 A43 1.93484 0.00000 -0.00007 -0.00009 -0.00016 1.93467 A44 1.91109 -0.00003 0.00002 -0.00027 -0.00025 1.91083 A45 1.91116 0.00000 0.00001 0.00003 0.00004 1.91120 A46 1.90253 0.00003 0.00001 0.00033 0.00034 1.90287 A47 1.93652 0.00001 -0.00004 0.00012 0.00008 1.93660 A48 1.93484 0.00000 -0.00007 -0.00009 -0.00016 1.93468 A49 1.86696 -0.00001 0.00008 -0.00011 -0.00003 1.86693 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.13916 -0.00002 0.00001 -0.00010 -0.00008 -3.13924 D3 3.13918 0.00002 -0.00001 0.00008 0.00007 3.13925 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -3.11859 0.00002 -0.00001 0.00035 0.00035 -3.11825 D6 -0.99824 0.00001 0.00003 0.00007 0.00010 -0.99814 D7 1.00623 0.00004 -0.00002 0.00041 0.00039 1.00662 D8 0.02537 0.00000 0.00000 0.00026 0.00026 0.02563 D9 2.14572 -0.00001 0.00004 -0.00002 0.00002 2.14574 D10 -2.13300 0.00002 -0.00001 0.00031 0.00030 -2.13270 D11 3.11856 -0.00002 0.00001 -0.00033 -0.00032 3.11824 D12 0.99822 -0.00001 -0.00003 -0.00006 -0.00009 0.99813 D13 -1.00624 -0.00004 0.00002 -0.00039 -0.00038 -1.00661 D14 -0.02536 0.00000 -0.00001 -0.00026 -0.00027 -0.02563 D15 -2.14570 0.00001 -0.00004 0.00001 -0.00003 -2.14573 D16 2.13303 -0.00002 0.00001 -0.00032 -0.00032 2.13271 D17 -0.94879 0.00000 0.00003 0.00003 0.00006 -0.94873 D18 1.07238 0.00000 0.00005 -0.00016 -0.00011 1.07226 D19 -3.11879 -0.00002 -0.00011 -0.00056 -0.00067 -3.11946 D20 -3.10007 0.00000 -0.00003 -0.00018 -0.00021 -3.10027 D21 -1.07890 0.00000 -0.00001 -0.00037 -0.00038 -1.07928 D22 1.01312 -0.00002 -0.00017 -0.00077 -0.00094 1.01218 D23 1.07539 0.00002 0.00001 0.00032 0.00033 1.07572 D24 3.09656 0.00003 0.00003 0.00012 0.00016 3.09671 D25 -1.09461 0.00001 -0.00013 -0.00028 -0.00041 -1.09502 D26 0.95342 0.00003 -0.00001 0.00035 0.00034 0.95376 D27 3.08029 0.00002 -0.00005 0.00035 0.00031 3.08060 D28 -1.16594 0.00002 0.00006 0.00043 0.00049 -1.16545 D29 3.12340 0.00002 0.00003 0.00058 0.00061 3.12401 D30 -1.03291 0.00001 -0.00001 0.00059 0.00057 -1.03234 D31 1.00405 0.00002 0.00009 0.00066 0.00075 1.00480 D32 -1.07232 0.00000 -0.00002 -0.00011 -0.00013 -1.07245 D33 1.05455 -0.00001 -0.00006 -0.00011 -0.00017 1.05438 D34 3.09150 -0.00001 0.00004 -0.00003 0.00001 3.09152 D35 -1.07250 0.00000 -0.00005 0.00026 0.00021 -1.07229 D36 0.94867 0.00000 -0.00003 0.00005 0.00003 0.94870 D37 3.11868 0.00002 0.00011 0.00065 0.00076 3.11943 D38 1.07880 0.00000 0.00001 0.00045 0.00046 1.07926 D39 3.09997 0.00000 0.00003 0.00024 0.00028 3.10025 D40 -1.01321 0.00002 0.00017 0.00084 0.00101 -1.01220 D41 -3.09666 -0.00003 -0.00003 -0.00003 -0.00007 -3.09672 D42 -1.07549 -0.00002 -0.00001 -0.00024 -0.00025 -1.07574 D43 1.09452 -0.00001 0.00013 0.00035 0.00048 1.09500 D44 -3.08046 -0.00002 0.00005 -0.00028 -0.00023 -3.08070 D45 1.16577 -0.00002 -0.00005 -0.00036 -0.00041 1.16536 D46 -0.95356 -0.00003 0.00001 -0.00029 -0.00028 -0.95384 D47 1.03275 -0.00001 0.00002 -0.00052 -0.00051 1.03225 D48 -1.00420 -0.00002 -0.00009 -0.00060 -0.00069 -1.00488 D49 -3.12353 -0.00002 -0.00002 -0.00053 -0.00055 -3.12408 D50 -1.05470 0.00001 0.00007 0.00016 0.00023 -1.05447 D51 -3.09165 0.00001 -0.00004 0.00009 0.00005 -3.09160 D52 1.07220 0.00000 0.00003 0.00016 0.00018 1.07239 D53 2.09075 0.00000 -0.00007 -0.00007 -0.00015 2.09060 D54 0.01410 0.00001 -0.00006 0.00018 0.00012 0.01422 D55 -2.08672 -0.00001 -0.00017 -0.00039 -0.00055 -2.08727 D56 -1.04644 -0.00001 0.00021 -0.00045 -0.00024 -1.04668 D57 -3.12309 0.00000 0.00022 -0.00020 0.00003 -3.12306 D58 1.05928 -0.00002 0.00011 -0.00076 -0.00065 1.05863 D59 -0.02435 -0.00001 0.00009 -0.00021 -0.00011 -0.02446 D60 3.11321 0.00000 -0.00016 0.00014 -0.00003 3.11318 D61 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D62 -2.10851 0.00004 0.00009 0.00045 0.00054 -2.10796 D63 2.13301 0.00002 0.00010 0.00026 0.00036 2.13337 D64 2.10868 -0.00004 -0.00010 -0.00059 -0.00069 2.10799 D65 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D66 -2.04157 -0.00002 0.00000 -0.00027 -0.00027 -2.04185 D67 -2.13281 -0.00002 -0.00010 -0.00040 -0.00050 -2.13331 D68 2.04178 0.00002 0.00000 0.00011 0.00011 2.04189 D69 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D70 -2.09092 0.00000 0.00007 0.00021 0.00029 -2.09063 D71 1.04634 0.00001 -0.00020 0.00032 0.00012 1.04646 D72 -0.01426 -0.00001 0.00006 -0.00003 0.00003 -0.01423 D73 3.12300 0.00000 -0.00022 0.00007 -0.00014 3.12286 D74 2.08652 0.00001 0.00017 0.00054 0.00072 2.08723 D75 -1.05941 0.00002 -0.00010 0.00065 0.00055 -1.05886 D76 0.02441 0.00001 -0.00009 0.00015 0.00005 0.02447 D77 -3.11321 0.00000 0.00016 0.00005 0.00021 -3.11300 D78 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D79 -2.11148 0.00001 0.00001 0.00001 0.00002 -2.11146 D80 2.09985 0.00002 -0.00002 0.00013 0.00011 2.09996 D81 2.11172 -0.00001 -0.00001 -0.00012 -0.00013 2.11160 D82 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D83 -2.07171 0.00001 -0.00003 0.00006 0.00003 -2.07167 D84 -2.09961 -0.00002 0.00001 -0.00023 -0.00022 -2.09983 D85 2.07199 -0.00001 0.00002 -0.00017 -0.00015 2.07184 D86 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.156975D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3391 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5135 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5135 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5589 -DE/DX = 0.0002 ! ! R8 R(3,21) 1.5553 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5589 -DE/DX = 0.0002 ! ! R11 R(4,18) 1.5553 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5209 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3904 -DE/DX = -0.0002 ! ! R14 R(9,17) 1.1974 -DE/DX = 0.0003 ! ! R15 R(10,11) 1.5402 -DE/DX = -0.0003 ! ! R16 R(10,14) 1.0959 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5209 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0959 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3904 -DE/DX = -0.0002 ! ! R20 R(12,16) 1.1974 -DE/DX = 0.0003 ! ! R21 R(18,19) 1.0967 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0942 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5568 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0967 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5122 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.127 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 121.3606 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 114.512 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.127 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 121.3608 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 112.6231 -DE/DX = 0.0 ! ! A8 A(2,3,11) 108.2425 -DE/DX = 0.0 ! ! A9 A(2,3,21) 108.1094 -DE/DX = 0.0 ! ! A10 A(7,3,11) 109.7224 -DE/DX = 0.0 ! ! A11 A(7,3,21) 111.5177 -DE/DX = 0.0 ! ! A12 A(11,3,21) 106.3799 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.6234 -DE/DX = 0.0 ! ! A14 A(1,4,10) 108.2441 -DE/DX = 0.0 ! ! A15 A(1,4,18) 108.1075 -DE/DX = 0.0 ! ! A16 A(8,4,10) 109.722 -DE/DX = 0.0 ! ! A17 A(8,4,18) 111.5177 -DE/DX = 0.0 ! ! A18 A(10,4,18) 106.3804 -DE/DX = 0.0 ! ! A19 A(10,9,13) 109.8536 -DE/DX = -0.0001 ! ! A20 A(10,9,17) 128.6005 -DE/DX = 0.0001 ! ! A21 A(13,9,17) 121.5455 -DE/DX = -0.0001 ! ! A22 A(4,10,9) 112.4956 -DE/DX = 0.0 ! ! A23 A(4,10,11) 109.7731 -DE/DX = 0.0 ! ! A24 A(4,10,14) 109.2892 -DE/DX = 0.0 ! ! A25 A(9,10,11) 104.4203 -DE/DX = 0.0 ! ! A26 A(9,10,14) 107.9284 -DE/DX = 0.0 ! ! A27 A(11,10,14) 112.9041 -DE/DX = 0.0 ! ! A28 A(3,11,10) 109.7739 -DE/DX = 0.0 ! ! A29 A(3,11,12) 112.4951 -DE/DX = 0.0 ! ! A30 A(3,11,15) 109.2912 -DE/DX = 0.0 ! ! A31 A(10,11,12) 104.4199 -DE/DX = 0.0 ! ! A32 A(10,11,15) 112.9023 -DE/DX = 0.0 ! ! A33 A(12,11,15) 107.9281 -DE/DX = 0.0 ! ! A34 A(11,12,13) 109.8535 -DE/DX = -0.0001 ! ! A35 A(11,12,16) 128.6006 -DE/DX = 0.0001 ! ! A36 A(13,12,16) 121.5454 -DE/DX = -0.0001 ! ! A37 A(9,13,12) 111.4341 -DE/DX = 0.0001 ! ! A38 A(4,18,19) 109.5035 -DE/DX = 0.0 ! ! A39 A(4,18,20) 109.0051 -DE/DX = 0.0 ! ! A40 A(4,18,21) 109.4971 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.9687 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.9548 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.858 -DE/DX = 0.0 ! ! A44 A(3,21,18) 109.4972 -DE/DX = 0.0 ! ! A45 A(3,21,22) 109.5017 -DE/DX = 0.0 ! ! A46 A(3,21,23) 109.007 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.9543 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.8583 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.9687 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0018 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.8607 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.862 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -178.6821 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -57.1948 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 57.6526 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.4533 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 122.9407 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -122.212 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 178.6803 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 57.1937 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -57.6532 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.4531 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -122.9396 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 122.2135 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -54.3618 -DE/DX = 0.0 ! ! D18 D(2,3,11,12) 61.4426 -DE/DX = 0.0 ! ! D19 D(2,3,11,15) -178.6935 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -177.6208 -DE/DX = 0.0 ! ! D21 D(7,3,11,12) -61.8164 -DE/DX = 0.0 ! ! D22 D(7,3,11,15) 58.0475 -DE/DX = 0.0 ! ! D23 D(21,3,11,10) 61.6152 -DE/DX = 0.0 ! ! D24 D(21,3,11,12) 177.4196 -DE/DX = 0.0 ! ! D25 D(21,3,11,15) -62.7165 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 54.6268 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 176.4877 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -66.8035 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) 178.9579 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -59.1813 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 57.5276 -DE/DX = 0.0 ! ! D32 D(11,3,21,18) -61.4396 -DE/DX = 0.0 ! ! D33 D(11,3,21,22) 60.4212 -DE/DX = 0.0 ! ! D34 D(11,3,21,23) 177.1301 -DE/DX = 0.0 ! ! D35 D(1,4,10,9) -61.4497 -DE/DX = 0.0 ! ! D36 D(1,4,10,11) 54.355 -DE/DX = 0.0 ! ! D37 D(1,4,10,14) 178.6869 -DE/DX = 0.0 ! ! D38 D(8,4,10,9) 61.8105 -DE/DX = 0.0 ! ! D39 D(8,4,10,11) 177.6152 -DE/DX = 0.0 ! ! D40 D(8,4,10,14) -58.0528 -DE/DX = 0.0 ! ! D41 D(18,4,10,9) -177.4255 -DE/DX = 0.0 ! ! D42 D(18,4,10,11) -61.6208 -DE/DX = 0.0 ! ! D43 D(18,4,10,14) 62.7112 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -176.4974 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 66.7938 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -54.6349 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 59.1725 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -57.5363 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) -178.965 -DE/DX = 0.0 ! ! D50 D(10,4,18,19) -60.4298 -DE/DX = 0.0 ! ! D51 D(10,4,18,20) -177.1386 -DE/DX = 0.0 ! ! D52 D(10,4,18,21) 61.4327 -DE/DX = 0.0 ! ! D53 D(13,9,10,4) 119.791 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) 0.8077 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -119.5602 -DE/DX = 0.0 ! ! D56 D(17,9,10,4) -59.9568 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) -178.94 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 60.692 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) -1.395 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) 178.3738 -DE/DX = 0.0 ! ! D61 D(4,10,11,3) 0.0048 -DE/DX = 0.0 ! ! D62 D(4,10,11,12) -120.8084 -DE/DX = 0.0 ! ! D63 D(4,10,11,15) 122.2127 -DE/DX = 0.0 ! ! D64 D(9,10,11,3) 120.8186 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) 0.0053 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -116.9735 -DE/DX = 0.0 ! ! D67 D(14,10,11,3) -122.2011 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 116.9856 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0068 -DE/DX = 0.0 ! ! D70 D(3,11,12,13) -119.8006 -DE/DX = 0.0 ! ! D71 D(3,11,12,16) 59.9511 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) -0.8169 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) 178.9348 -DE/DX = 0.0 ! ! D74 D(15,11,12,13) 119.5487 -DE/DX = 0.0 ! ! D75 D(15,11,12,16) -60.6997 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) 1.3986 -DE/DX = 0.0 ! ! D77 D(16,12,13,9) -178.3737 -DE/DX = 0.0 ! ! D78 D(4,18,21,3) 0.0057 -DE/DX = 0.0 ! ! D79 D(4,18,21,22) -120.979 -DE/DX = 0.0 ! ! D80 D(4,18,21,23) 120.3127 -DE/DX = 0.0 ! ! D81 D(19,18,21,3) 120.9929 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0082 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.7001 -DE/DX = 0.0 ! ! D84 D(20,18,21,3) -120.2988 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.7165 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023900 -0.668853 1.476350 2 6 0 1.023676 0.670252 1.475944 3 6 0 1.149717 1.297801 0.104413 4 6 0 1.150192 -1.297196 0.105207 5 1 0 0.943793 -1.278009 2.372138 6 1 0 0.943359 1.279924 2.371361 7 1 0 1.123113 2.389650 0.137710 8 1 0 1.123986 -2.389034 0.139165 9 6 0 -1.383979 -1.149180 -0.231823 10 6 0 -0.017906 -0.770297 -0.782568 11 6 0 -0.018225 0.769930 -0.782976 12 6 0 -1.384411 1.148529 -0.232302 13 8 0 -2.117317 -0.000407 0.043481 14 1 0 0.070652 -1.197049 -1.788048 15 1 0 0.070038 1.196157 -1.788707 16 8 0 -1.833062 2.240663 -0.033042 17 8 0 -1.832218 -2.241402 -0.032111 18 6 0 2.464094 -0.778059 -0.545262 19 1 0 2.547333 -1.170636 -1.565952 20 1 0 3.318159 -1.167282 0.017235 21 6 0 2.463769 0.778747 -0.545816 22 1 0 2.546699 1.170623 -1.566801 23 1 0 3.317750 1.168733 0.016279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339105 0.000000 3 C 2.401202 1.513540 0.000000 4 C 1.513538 2.401203 2.594997 0.000000 5 H 1.086243 2.145988 3.437990 2.276388 0.000000 6 H 2.145988 1.086242 2.276391 3.437991 2.557933 7 H 3.340096 2.181075 1.092680 3.687088 4.298435 8 H 2.181079 3.340100 3.687089 1.092681 2.500603 9 C 2.991062 3.467507 3.538416 2.560766 3.495101 10 C 2.489652 2.874188 2.535174 1.558916 3.336886 11 C 2.874139 2.489621 1.558908 2.535168 3.882560 12 C 3.467323 2.990942 2.560754 3.538318 4.253436 13 O 3.516701 3.516757 3.516045 3.515976 4.052814 14 H 3.441507 3.879267 3.312109 2.181709 4.251597 15 H 3.879267 3.441504 2.181729 3.312167 4.919103 16 O 4.348077 3.592239 3.131270 4.629834 5.086930 17 O 3.592461 4.348343 4.629960 3.131318 3.796679 18 C 2.484552 2.873618 2.541428 1.555297 3.327534 19 H 3.439221 3.868272 3.291904 2.181924 4.253401 20 H 2.764249 3.281617 3.284262 2.173636 3.345959 21 C 2.873660 2.484582 1.555296 2.541427 3.880081 22 H 3.868250 3.439225 2.181900 3.291804 4.907173 23 H 3.281810 2.764394 2.173659 3.284359 4.143946 6 7 8 9 10 6 H 0.000000 7 H 2.500600 0.000000 8 H 4.298439 4.778684 0.000000 9 C 4.253659 4.352629 2.822190 0.000000 10 C 3.882616 3.483404 2.184907 1.520864 0.000000 11 C 3.336851 2.184904 3.483396 2.419098 1.540228 12 C 3.494972 2.822227 4.352515 2.297709 2.419095 13 O 4.052902 4.027610 4.027498 1.390416 2.383824 14 H 4.919115 4.204834 2.498898 2.130746 1.095879 15 H 4.251572 2.498894 4.204889 3.168384 2.210655 16 O 3.796403 2.964848 5.496169 3.425233 3.594783 17 O 5.087263 5.496313 2.964839 1.197394 2.453378 18 C 3.880028 3.507001 2.204444 3.878613 2.493331 19 H 4.907180 4.196010 2.533345 4.151575 2.711902 20 H 4.143718 4.181447 2.514347 4.708764 3.453492 21 C 3.327573 2.204443 3.507001 4.315166 2.935013 22 H 4.253441 2.533373 4.195902 4.755405 3.310497 23 H 3.346118 2.514321 4.181556 5.247907 3.940126 11 12 13 14 15 11 C 0.000000 12 C 1.520868 0.000000 13 O 2.383828 1.390418 0.000000 14 H 2.210674 3.168484 3.094133 0.000000 15 H 1.095881 2.130748 3.094060 2.393207 0.000000 16 O 2.453383 1.197393 2.260321 4.303724 2.791978 17 O 3.594786 3.425235 2.260321 2.791936 4.303606 18 C 2.935079 4.315167 4.684089 2.729219 3.342931 19 H 3.310731 4.755602 5.071358 2.486759 3.433412 20 H 3.940125 5.247800 5.559378 3.715674 4.404266 21 C 2.493314 3.878597 4.684090 3.342741 2.729277 22 H 2.711784 4.151505 5.071229 3.433020 2.486713 23 H 3.453488 4.708770 5.559459 4.404108 3.715691 16 17 18 19 20 16 O 0.000000 17 O 4.482065 0.000000 18 C 5.276419 4.567603 0.000000 19 H 5.759742 4.762319 1.096747 0.000000 20 H 6.176705 5.261421 1.094223 1.760871 0.000000 21 C 4.567591 5.276428 1.556806 2.201762 2.198645 22 H 4.762321 5.759523 2.201756 2.341259 2.927477 23 H 5.261400 6.176854 2.198649 2.927396 2.336015 21 22 23 21 C 0.000000 22 H 1.096747 0.000000 23 H 1.094223 1.760871 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 0.967343 -0.669432 1.470754 2 6 0 0.967429 0.669672 1.470633 3 6 0 1.061418 1.297486 0.096654 4 6 0 1.061294 -1.297511 0.096895 5 1 0 0.908122 -1.278762 2.368047 6 1 0 0.908279 1.279172 2.367814 7 1 0 1.035863 2.389334 0.130793 8 1 0 1.035631 -2.389350 0.131230 9 6 0 -1.480049 -1.148832 -0.180578 10 6 0 -0.127179 -0.770150 -0.763131 11 6 0 -0.127140 0.770078 -0.763209 12 6 0 -1.479945 1.148877 -0.180567 13 8 0 -2.206456 0.000052 0.112089 14 1 0 -0.062328 -1.196707 -1.770500 15 1 0 -0.062387 1.196500 -1.770645 16 8 0 -1.923539 2.241073 0.029389 17 8 0 -1.923742 -2.240992 0.029364 18 6 0 2.359702 -0.778541 -0.584102 19 1 0 2.418887 -1.170918 -1.606545 20 1 0 3.226632 -1.168084 -0.041871 21 6 0 2.359735 0.778265 -0.584323 22 1 0 2.418790 1.170341 -1.606890 23 1 0 3.226757 1.167931 -0.042329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839676 0.8931154 0.6621753 ********************************************************************** 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 -- -19.21860 -19.15855 -19.15855 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22854 -10.22834 -10.21956 -10.21953 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20027 -10.19942 -1.13681 -1.07145 Alpha occ. eigenvalues -- -1.03273 -0.89519 -0.79549 -0.78222 -0.76074 Alpha occ. eigenvalues -- -0.68870 -0.63580 -0.63419 -0.61006 -0.57172 Alpha occ. eigenvalues -- -0.54232 -0.51466 -0.50364 -0.48148 -0.46739 Alpha occ. eigenvalues -- -0.46280 -0.43888 -0.43657 -0.43345 -0.42084 Alpha occ. eigenvalues -- -0.41073 -0.40690 -0.39646 -0.37623 -0.37396 Alpha occ. eigenvalues -- -0.34239 -0.33600 -0.32732 -0.31766 -0.30075 Alpha occ. eigenvalues -- -0.27503 -0.26692 Alpha virt. eigenvalues -- -0.02555 -0.00589 -0.00209 0.06355 0.09583 Alpha virt. eigenvalues -- 0.10798 0.12211 0.12779 0.14481 0.14977 Alpha virt. eigenvalues -- 0.15148 0.16191 0.16736 0.17639 0.18462 Alpha virt. eigenvalues -- 0.19492 0.20687 0.21198 0.22588 0.24765 Alpha virt. eigenvalues -- 0.26458 0.26933 0.31855 0.32120 0.34142 Alpha virt. eigenvalues -- 0.37663 0.40317 0.40975 0.43941 0.47279 Alpha virt. eigenvalues -- 0.49229 0.51616 0.54388 0.54935 0.55515 Alpha virt. eigenvalues -- 0.57426 0.59234 0.59724 0.60801 0.61592 Alpha virt. eigenvalues -- 0.61902 0.65369 0.65430 0.65682 0.67674 Alpha virt. eigenvalues -- 0.68385 0.71090 0.72632 0.72695 0.77109 Alpha virt. eigenvalues -- 0.78412 0.79627 0.81202 0.81526 0.83186 Alpha virt. eigenvalues -- 0.83267 0.83638 0.84134 0.85971 0.86019 Alpha virt. eigenvalues -- 0.86846 0.87095 0.90212 0.92215 0.93308 Alpha virt. eigenvalues -- 0.93739 0.95989 0.96655 0.98307 0.99672 Alpha virt. eigenvalues -- 1.00705 1.03826 1.05291 1.08855 1.09469 Alpha virt. eigenvalues -- 1.15487 1.18946 1.19130 1.22733 1.24565 Alpha virt. eigenvalues -- 1.26222 1.33446 1.33855 1.39562 1.40164 Alpha virt. eigenvalues -- 1.42816 1.50647 1.53336 1.54946 1.60581 Alpha virt. eigenvalues -- 1.63226 1.64005 1.67570 1.68934 1.70041 Alpha virt. eigenvalues -- 1.71015 1.71611 1.72601 1.74022 1.74561 Alpha virt. eigenvalues -- 1.76102 1.78019 1.79779 1.80183 1.82500 Alpha virt. eigenvalues -- 1.84850 1.86184 1.87327 1.90038 1.90864 Alpha virt. eigenvalues -- 1.93897 1.96272 1.98055 1.98460 1.98961 Alpha virt. eigenvalues -- 2.01805 2.02781 2.05587 2.08306 2.10838 Alpha virt. eigenvalues -- 2.12844 2.15278 2.22662 2.24260 2.24354 Alpha virt. eigenvalues -- 2.27137 2.27302 2.35795 2.37462 2.40719 Alpha virt. eigenvalues -- 2.42190 2.43185 2.43891 2.46550 2.49488 Alpha virt. eigenvalues -- 2.52523 2.55795 2.61078 2.61474 2.63896 Alpha virt. eigenvalues -- 2.64651 2.68853 2.70891 2.70993 2.73592 Alpha virt. eigenvalues -- 2.74917 2.81132 2.81339 2.85066 2.87269 Alpha virt. eigenvalues -- 2.93675 2.98172 3.00548 3.14356 3.22838 Alpha virt. eigenvalues -- 4.01568 4.08055 4.13589 4.20171 4.28854 Alpha virt. eigenvalues -- 4.37327 4.43852 4.43911 4.54888 4.59467 Alpha virt. eigenvalues -- 4.60475 4.88952 4.94466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953987 0.660358 -0.049072 0.386623 0.370490 -0.044421 2 C 0.660358 4.953978 0.386627 -0.049072 -0.044420 0.370490 3 C -0.049072 0.386627 4.928472 -0.002046 0.005367 -0.043110 4 C 0.386623 -0.049072 -0.002046 4.928483 -0.043111 0.005367 5 H 0.370490 -0.044420 0.005367 -0.043111 0.568262 -0.006337 6 H -0.044421 0.370490 -0.043110 0.005367 -0.006337 0.568260 7 H 0.006271 -0.034666 0.372734 -0.000124 -0.000120 -0.005464 8 H -0.034665 0.006271 -0.000124 0.372734 -0.005464 -0.000120 9 C -0.000090 0.001964 0.000982 -0.026475 0.000831 -0.000019 10 C -0.035931 -0.031760 -0.035834 0.343106 0.003276 -0.000147 11 C -0.031759 -0.035933 0.343109 -0.035832 -0.000147 0.003276 12 C 0.001964 -0.000088 -0.026480 0.000980 -0.000019 0.000831 13 O -0.000174 -0.000176 0.000169 0.000167 -0.000021 -0.000021 14 H 0.004614 0.000956 0.001751 -0.024813 -0.000161 0.000018 15 H 0.000956 0.004614 -0.024810 0.001752 0.000018 -0.000161 16 O -0.000037 -0.000992 0.000960 -0.000019 0.000000 -0.000106 17 O -0.000991 -0.000037 -0.000019 0.000959 -0.000106 0.000000 18 C -0.037957 -0.029215 -0.037316 0.370127 0.003147 -0.000127 19 H 0.004973 0.000900 0.001057 -0.034437 -0.000160 0.000017 20 H -0.003724 0.001975 0.001292 -0.030758 0.000454 -0.000011 21 C -0.029216 -0.037953 0.370122 -0.037318 -0.000127 0.003147 22 H 0.000900 0.004973 -0.034440 0.001056 0.000017 -0.000160 23 H 0.001974 -0.003724 -0.030754 0.001293 -0.000011 0.000454 7 8 9 10 11 12 1 C 0.006271 -0.034665 -0.000090 -0.035931 -0.031759 0.001964 2 C -0.034666 0.006271 0.001964 -0.031760 -0.035933 -0.000088 3 C 0.372734 -0.000124 0.000982 -0.035834 0.343109 -0.026480 4 C -0.000124 0.372734 -0.026475 0.343106 -0.035832 0.000980 5 H -0.000120 -0.005464 0.000831 0.003276 -0.000147 -0.000019 6 H -0.005464 -0.000120 -0.000019 -0.000147 0.003276 0.000831 7 H 0.579103 -0.000001 -0.000063 0.005747 -0.042505 -0.002830 8 H -0.000001 0.579102 -0.002830 -0.042508 0.005747 -0.000063 9 C -0.000063 -0.002830 4.354500 0.293265 -0.041740 -0.018397 10 C 0.005747 -0.042508 0.293265 5.434610 0.243436 -0.041741 11 C -0.042505 0.005747 -0.041740 0.243436 5.434614 0.293264 12 C -0.002830 -0.000063 -0.018397 -0.041741 0.293264 4.354502 13 O 0.000125 0.000125 0.218401 -0.092859 -0.092861 0.218400 14 H -0.000150 -0.002312 -0.026201 0.346849 -0.027226 0.003357 15 H -0.002313 -0.000150 0.003356 -0.027229 0.346848 -0.026200 16 O 0.004516 0.000001 -0.000102 0.003296 -0.076093 0.607800 17 O 0.000001 0.004516 0.607802 -0.076093 0.003296 -0.000102 18 C 0.004965 -0.034552 0.004055 -0.041355 -0.023839 -0.000037 19 H -0.000141 -0.001827 0.000096 -0.005693 0.001309 -0.000015 20 H -0.000124 -0.002222 -0.000107 0.004851 0.000344 0.000009 21 C -0.034552 0.004966 -0.000037 -0.023838 -0.041356 0.004055 22 H -0.001826 -0.000141 -0.000015 0.001310 -0.005693 0.000096 23 H -0.002222 -0.000124 0.000009 0.000344 0.004851 -0.000107 13 14 15 16 17 18 1 C -0.000174 0.004614 0.000956 -0.000037 -0.000991 -0.037957 2 C -0.000176 0.000956 0.004614 -0.000992 -0.000037 -0.029215 3 C 0.000169 0.001751 -0.024810 0.000960 -0.000019 -0.037316 4 C 0.000167 -0.024813 0.001752 -0.000019 0.000959 0.370127 5 H -0.000021 -0.000161 0.000018 0.000000 -0.000106 0.003147 6 H -0.000021 0.000018 -0.000161 -0.000106 0.000000 -0.000127 7 H 0.000125 -0.000150 -0.002313 0.004516 0.000001 0.004965 8 H 0.000125 -0.002312 -0.000150 0.000001 0.004516 -0.034552 9 C 0.218401 -0.026201 0.003356 -0.000102 0.607802 0.004055 10 C -0.092859 0.346849 -0.027229 0.003296 -0.076093 -0.041355 11 C -0.092861 -0.027226 0.346848 -0.076093 0.003296 -0.023839 12 C 0.218400 0.003357 -0.026200 0.607800 -0.000102 -0.000037 13 O 8.318992 0.001668 0.001668 -0.065048 -0.065049 -0.000095 14 H 0.001668 0.549695 -0.005469 -0.000043 -0.000823 -0.005655 15 H 0.001668 -0.005469 0.549692 -0.000824 -0.000043 0.000271 16 O -0.065048 -0.000043 -0.000824 7.962014 -0.000029 -0.000004 17 O -0.065049 -0.000823 -0.000043 -0.000029 7.962014 0.000058 18 C -0.000095 -0.005655 0.000271 -0.000004 0.000058 5.075254 19 H 0.000001 0.004903 -0.000438 0.000000 0.000000 0.362656 20 H 0.000001 0.000042 0.000011 0.000000 0.000000 0.371586 21 C -0.000095 0.000271 -0.005654 0.000058 -0.000004 0.351063 22 H 0.000001 -0.000438 0.004904 0.000000 0.000000 -0.032385 23 H 0.000001 0.000011 0.000042 0.000000 0.000000 -0.029836 19 20 21 22 23 1 C 0.004973 -0.003724 -0.029216 0.000900 0.001974 2 C 0.000900 0.001975 -0.037953 0.004973 -0.003724 3 C 0.001057 0.001292 0.370122 -0.034440 -0.030754 4 C -0.034437 -0.030758 -0.037318 0.001056 0.001293 5 H -0.000160 0.000454 -0.000127 0.000017 -0.000011 6 H 0.000017 -0.000011 0.003147 -0.000160 0.000454 7 H -0.000141 -0.000124 -0.034552 -0.001826 -0.002222 8 H -0.001827 -0.002222 0.004966 -0.000141 -0.000124 9 C 0.000096 -0.000107 -0.000037 -0.000015 0.000009 10 C -0.005693 0.004851 -0.023838 0.001310 0.000344 11 C 0.001309 0.000344 -0.041356 -0.005693 0.004851 12 C -0.000015 0.000009 0.004055 0.000096 -0.000107 13 O 0.000001 0.000001 -0.000095 0.000001 0.000001 14 H 0.004903 0.000042 0.000271 -0.000438 0.000011 15 H -0.000438 0.000011 -0.005654 0.004904 0.000042 16 O 0.000000 0.000000 0.000058 0.000000 0.000000 17 O 0.000000 0.000000 -0.000004 0.000000 0.000000 18 C 0.362656 0.371586 0.351063 -0.032385 -0.029836 19 H 0.597754 -0.035056 -0.032385 -0.008290 0.004097 20 H -0.035056 0.572879 -0.029836 0.004098 -0.009699 21 C -0.032385 -0.029836 5.075255 0.362657 0.371587 22 H -0.008290 0.004098 0.362657 0.597760 -0.035057 23 H 0.004097 -0.009699 0.371587 -0.035057 0.572875 Mulliken charges: 1 1 C -0.125071 2 C -0.125070 3 C -0.128634 4 C -0.128641 5 H 0.148343 6 H 0.148344 7 H 0.153640 8 H 0.153641 9 C 0.630817 10 C -0.225104 11 C -0.225111 12 C 0.630821 13 O -0.443319 14 H 0.179156 15 H 0.179159 16 O -0.435346 17 O -0.435347 18 C -0.270810 19 H 0.140677 20 H 0.153996 21 C -0.270808 22 H 0.140675 23 H 0.153996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023272 2 C 0.023274 3 C 0.025005 4 C 0.025000 9 C 0.630817 10 C -0.045949 11 C -0.045953 12 C 0.630821 13 O -0.443319 16 O -0.435346 17 O -0.435347 18 C 0.023863 21 C 0.023862 Electronic spatial extent (au): = 1859.9430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8089 Y= -0.0001 Z= -1.4356 Tot= 5.0186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8104 YY= -82.6967 ZZ= -68.7978 XY= -0.0002 XZ= 2.1832 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7088 YY= -4.5950 ZZ= 9.3038 XY= -0.0002 XZ= 2.1832 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9104 YYY= -0.0008 ZZZ= 0.6135 XYY= 23.7241 XXY= 0.0024 XXZ= -5.4707 XZZ= -7.8095 YZZ= -0.0001 YYZ= 0.5234 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8666 YYYY= -841.6677 ZZZZ= -330.9268 XXXY= -0.0043 XXXZ= 8.4062 YYYX= 0.0017 YYYZ= 0.0005 ZZZX= 1.3027 ZZZY= 0.0000 XXYY= -381.7231 XXZZ= -262.3517 YYZZ= -174.9837 XXYZ= -0.0003 YYXZ= 5.8219 ZZXY= -0.0001 N-N= 8.301371612977D+02 E-N=-3.087571826007D+03 KE= 6.072023324307D+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||endo product 631G ||0,1|C,1.0239001817,-0.6688527956,1.4763504274|C,1.0236764798,0.67025 18256,1.4759441096|C,1.1497169111,1.2978009771,0.1044127686|C,1.150192 3925,-1.2971955451,0.105206958|H,0.9437927041,-1.2780089238,2.37213766 27|H,0.943358675,1.2799243989,2.3713605186|H,1.123113441,2.3896497078, 0.1377097196|H,1.1239855643,-2.3890340902,0.139164939|C,-1.383978994,- 1.1491797827,-0.2318234601|C,-0.0179060331,-0.7702973773,-0.7825682872 |C,-0.0182252107,0.7699302657,-0.7829756876|C,-1.3844105656,1.14852876 08,-0.2323019446|O,-2.1173173606,-0.0004074432,0.0434806086|H,0.070652 1944,-1.1970491453,-1.7880484231|H,0.0700384686,1.1961572905,-1.788707 0418|O,-1.8330618092,2.2406628304,-0.0330416997|O,-1.8322183419,-2.241 4016757,-0.0321108557|C,2.464093797,-0.778058884,-0.5452618734|H,2.547 3327994,-1.1706357466,-1.5659523706|H,3.3181585586,-1.1672821037,0.017 2353393|C,2.463768675,0.7787473101,-0.5458158083|H,2.5466988308,1.1706 231888,-1.5668010422|H,3.3177496417,1.1687329576,0.0162794428||Version =EM64W-G09RevD.01|State=1-A|HF=-612.7582889|RMSD=5.041e-009|RMSF=1.478 e-004|Dipole=1.9046913,0.0002766,-0.5202789|Quadrupole=-3.5712504,-3.4 16303,6.9875535,0.0001057,1.3770876,0.0024057|PG=C01 [X(C10H10O3)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 09:55:50 2015.