Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2640. 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 06-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- exo631Gd -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.31345 -1.32953 0.21805 C -2.43078 -0.53711 -0.77527 C -2.97744 0.83692 -0.73165 C -2.4541 1.36591 0.6134 C -3.05087 0.79942 1.6637 H -2.64726 1.45362 -1.54132 H -1.41282 -0.45502 -0.45603 H -2.45733 -1.02457 -1.72741 H -4.14118 -1.79983 -0.27041 H -2.68045 -2.07213 0.6571 H -1.67537 2.09463 0.69971 H -2.91516 1.13166 2.67172 C -3.72277 -0.49977 1.39177 H -4.01036 -1.0842 2.24067 C -6.16088 0.43585 0.5286 H -6.82414 1.24488 0.30398 C -5.17168 0.67858 -0.7154 H -5.65751 0.87428 -1.64845 C -6.69148 -0.9443 0.22609 C -5.03511 -0.79754 -1.16699 O -6.06725 -1.69518 -0.78179 O -7.79571 -1.26638 0.73651 O -4.05402 -1.18414 -1.8537 Add virtual bond connecting atoms C20 and H9 Dist= 3.05D+00. Add virtual bond connecting atoms O23 and H8 Dist= 3.04D+00. Add virtual bond connecting atoms O23 and H9 Dist= 3.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5472 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.4945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3342 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.4877 calculate D2E/DX2 analytically ! ! R14 R(8,23) 1.6096 calculate D2E/DX2 analytically ! ! R15 R(9,20) 1.6148 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.701 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6078 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.5093 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.5497 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4033 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4211 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.9232 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.3434 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 112.0918 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 109.8718 calculate D2E/DX2 analytically ! ! A5 A(9,1,13) 112.996 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 103.0082 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.2381 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 112.9859 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.8938 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 105.7532 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 116.1155 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 108.908 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 102.6862 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 113.5133 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 111.0219 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.9804 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 123.5548 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 123.4482 calculate D2E/DX2 analytically ! ! A19 A(4,5,12) 123.575 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 115.3973 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 120.0424 calculate D2E/DX2 analytically ! ! A22 A(2,8,23) 98.0248 calculate D2E/DX2 analytically ! ! A23 A(1,9,20) 114.1356 calculate D2E/DX2 analytically ! ! A24 A(1,9,23) 103.0725 calculate D2E/DX2 analytically ! ! A25 A(1,13,5) 120.3114 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 113.1676 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 116.9588 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 96.0153 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 115.5579 calculate D2E/DX2 analytically ! ! A30 A(17,15,19) 101.4943 calculate D2E/DX2 analytically ! ! A31 A(15,17,18) 115.0215 calculate D2E/DX2 analytically ! ! A32 A(15,17,20) 97.8097 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 87.7149 calculate D2E/DX2 analytically ! ! A34 A(15,19,21) 118.4817 calculate D2E/DX2 analytically ! ! A35 A(15,19,22) 117.4672 calculate D2E/DX2 analytically ! ! A36 A(21,19,22) 123.0032 calculate D2E/DX2 analytically ! ! A37 A(9,20,17) 118.5691 calculate D2E/DX2 analytically ! ! A38 A(9,20,21) 81.924 calculate D2E/DX2 analytically ! ! A39 A(17,20,21) 117.3023 calculate D2E/DX2 analytically ! ! A40 A(17,20,23) 121.3562 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 121.3403 calculate D2E/DX2 analytically ! ! A42 A(19,21,20) 100.3563 calculate D2E/DX2 analytically ! ! A43 A(8,23,9) 90.7837 calculate D2E/DX2 analytically ! ! A44 A(8,23,20) 134.4351 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 92.8048 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -152.8715 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) -31.7253 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -147.2042 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) -32.8805 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 88.2657 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -35.3541 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,7) 78.9696 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,8) -159.8843 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,20) -52.8537 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,23) -7.1328 calculate D2E/DX2 analytically ! ! D12 D(10,1,9,20) -170.7583 calculate D2E/DX2 analytically ! ! D13 D(10,1,9,23) -125.0374 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,20) 74.8235 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,23) 120.5444 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,5) -13.6278 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,14) -158.851 calculate D2E/DX2 analytically ! ! D18 D(9,1,13,5) -141.2166 calculate D2E/DX2 analytically ! ! D19 D(9,1,13,14) 73.5603 calculate D2E/DX2 analytically ! ! D20 D(10,1,13,5) 100.2919 calculate D2E/DX2 analytically ! ! D21 D(10,1,13,14) -44.9312 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 74.9648 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,6) -165.1053 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -44.3878 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,6) 75.5421 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,4) -165.2694 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -45.3396 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,23) 49.2504 calculate D2E/DX2 analytically ! ! D29 D(3,2,8,23) -67.9625 calculate D2E/DX2 analytically ! ! D30 D(7,2,8,23) 172.8592 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -71.0556 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 107.5083 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,5) 167.3021 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,11) -14.1339 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -171.4197 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,13) 19.9659 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,12) 10.0145 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,13) -158.5998 calculate D2E/DX2 analytically ! ! D39 D(4,5,13,1) 22.3175 calculate D2E/DX2 analytically ! ! D40 D(4,5,13,14) 166.2799 calculate D2E/DX2 analytically ! ! D41 D(12,5,13,1) -146.7296 calculate D2E/DX2 analytically ! ! D42 D(12,5,13,14) -2.7672 calculate D2E/DX2 analytically ! ! D43 D(2,8,23,9) -47.8837 calculate D2E/DX2 analytically ! ! D44 D(2,8,23,20) 5.374 calculate D2E/DX2 analytically ! ! D45 D(1,9,20,17) -32.0836 calculate D2E/DX2 analytically ! ! D46 D(1,9,20,21) -148.8429 calculate D2E/DX2 analytically ! ! D47 D(1,9,23,8) 29.2441 calculate D2E/DX2 analytically ! ! D48 D(16,15,17,18) -44.1021 calculate D2E/DX2 analytically ! ! D49 D(16,15,17,20) -135.2256 calculate D2E/DX2 analytically ! ! D50 D(19,15,17,18) 73.551 calculate D2E/DX2 analytically ! ! D51 D(19,15,17,20) -17.5724 calculate D2E/DX2 analytically ! ! D52 D(16,15,19,21) 114.1004 calculate D2E/DX2 analytically ! ! D53 D(16,15,19,22) -54.5519 calculate D2E/DX2 analytically ! ! D54 D(17,15,19,21) 11.639 calculate D2E/DX2 analytically ! ! D55 D(17,15,19,22) -157.0133 calculate D2E/DX2 analytically ! ! D56 D(15,17,20,9) -73.4609 calculate D2E/DX2 analytically ! ! D57 D(15,17,20,21) 22.339 calculate D2E/DX2 analytically ! ! D58 D(15,17,20,23) -158.0712 calculate D2E/DX2 analytically ! ! D59 D(18,17,20,9) 171.5918 calculate D2E/DX2 analytically ! ! D60 D(18,17,20,21) -92.6083 calculate D2E/DX2 analytically ! ! D61 D(18,17,20,23) 86.9814 calculate D2E/DX2 analytically ! ! D62 D(15,19,21,20) 1.4619 calculate D2E/DX2 analytically ! ! D63 D(22,19,21,20) 169.4466 calculate D2E/DX2 analytically ! ! D64 D(9,20,21,19) 102.1417 calculate D2E/DX2 analytically ! ! D65 D(17,20,21,19) -15.9131 calculate D2E/DX2 analytically ! ! D66 D(23,20,21,19) 164.4971 calculate D2E/DX2 analytically ! ! D67 D(17,20,23,8) 49.7253 calculate D2E/DX2 analytically ! ! D68 D(21,20,23,8) -130.7016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.313452 -1.329535 0.218051 2 6 0 -2.430779 -0.537109 -0.775268 3 6 0 -2.977442 0.836920 -0.731650 4 6 0 -2.454098 1.365910 0.613404 5 6 0 -3.050873 0.799421 1.663703 6 1 0 -2.647263 1.453620 -1.541318 7 1 0 -1.412816 -0.455025 -0.456030 8 1 0 -2.457333 -1.024571 -1.727411 9 1 0 -4.141179 -1.799830 -0.270406 10 1 0 -2.680454 -2.072129 0.657104 11 1 0 -1.675365 2.094625 0.699715 12 1 0 -2.915164 1.131665 2.671720 13 6 0 -3.722773 -0.499769 1.391767 14 1 0 -4.010360 -1.084199 2.240670 15 6 0 -6.160882 0.435845 0.528604 16 1 0 -6.824136 1.244881 0.303978 17 6 0 -5.171677 0.678577 -0.715403 18 1 0 -5.657505 0.874283 -1.648446 19 6 0 -6.691484 -0.944296 0.226086 20 6 0 -5.035110 -0.797544 -1.166986 21 8 0 -6.067254 -1.695183 -0.781792 22 8 0 -7.795706 -1.266376 0.736506 23 8 0 -4.054023 -1.184142 -1.853703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547169 0.000000 3 C 2.389218 1.479426 0.000000 4 C 2.856609 2.355936 1.537169 0.000000 5 C 2.586757 2.849458 2.396772 1.334234 0.000000 6 H 3.359336 2.143992 1.070000 2.165140 3.295912 7 H 2.198084 1.070000 2.047717 2.354519 2.958063 8 H 2.147269 1.070000 2.174213 3.345717 3.896010 9 H 1.070000 2.185135 2.918814 3.694492 3.418428 10 H 1.070000 2.114311 3.237190 3.445759 3.065330 11 H 3.826252 3.110024 2.307820 1.070000 2.121050 12 H 3.498089 3.860202 3.416676 2.122290 1.070000 13 C 1.494545 2.523229 2.617471 2.386660 1.487715 14 H 2.153336 3.448226 3.686773 3.327608 2.191239 15 C 3.364650 4.069446 3.447229 3.822625 3.330585 16 H 4.354297 4.862288 4.004499 4.382651 4.035443 17 C 2.890821 2.998999 2.200000 3.102159 3.189445 18 H 3.719571 3.628530 2.832781 3.952149 4.215503 19 C 3.399937 4.395693 4.228959 4.841746 4.285013 20 C 2.272762 2.646471 2.663642 3.809455 3.807926 21 O 2.952424 3.816429 3.995121 4.936776 4.615414 22 O 4.512581 5.621364 5.458480 5.956246 5.257438 23 O 2.204938 2.053435 2.550043 3.892190 4.160887 6 7 8 9 10 6 H 0.000000 7 H 2.518856 0.000000 8 H 2.492416 1.741209 0.000000 9 H 3.798939 3.047446 2.357801 0.000000 10 H 4.155125 2.336878 2.614014 1.751611 0.000000 11 H 2.525411 2.811653 4.028870 4.710430 4.286474 12 H 4.233806 3.815424 4.920499 4.330460 3.791841 13 C 3.684486 2.958422 3.406762 2.151288 2.024469 14 H 4.754155 3.796747 4.261586 2.614335 2.291798 15 C 4.203089 4.930242 4.575881 3.117027 4.291833 16 H 4.571100 5.722733 5.324088 4.098589 5.319526 17 C 2.766855 3.934636 3.360436 2.720744 3.956811 18 H 3.067355 4.605030 3.721959 3.368845 4.781186 19 C 5.022891 5.344999 4.663757 2.735415 4.188812 20 C 3.302981 3.707263 2.647745 1.614789 3.239796 21 O 4.710433 4.827827 3.791496 1.995553 3.699044 22 O 6.252465 6.543831 5.884520 3.828056 5.178933 23 O 3.005719 3.075887 1.609606 1.701028 2.996559 11 12 13 14 15 11 H 0.000000 12 H 2.520555 0.000000 13 C 3.376640 2.225329 0.000000 14 H 4.234580 2.509046 1.070000 0.000000 15 C 4.785467 3.951177 2.750418 3.141091 0.000000 16 H 5.233404 4.571551 3.720959 4.134334 1.070000 17 C 4.028889 4.095087 2.815668 3.632410 1.607793 18 H 4.781269 5.123526 3.856696 4.655530 2.277095 19 C 5.883945 4.954930 3.220196 3.356568 1.509253 20 C 4.810104 4.790791 2.891040 3.569930 2.379840 21 O 5.987169 5.463834 3.413204 3.706668 2.503434 22 O 6.982568 5.771945 4.195931 4.077321 2.369268 23 O 4.788347 5.209550 3.333342 4.095826 3.569117 16 17 18 19 20 16 H 0.000000 17 C 2.022488 0.000000 18 H 2.304415 1.070000 0.000000 19 C 2.194574 2.414525 2.808952 0.000000 20 C 3.088017 1.549682 1.847752 2.169276 0.000000 21 O 3.224242 2.537953 2.742469 1.403322 1.421073 22 O 2.727167 3.574411 3.852573 1.258400 3.385849 23 O 4.269574 2.452468 2.617326 3.367380 1.258400 21 22 23 21 O 0.000000 22 O 2.340224 0.000000 23 O 2.337361 4.551498 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 0.826868 0.434357 -1.265940 2 6 0 1.884571 1.085490 -0.343431 3 6 0 1.808129 0.300732 0.908372 4 6 0 2.515886 -1.009973 0.528871 5 6 0 1.803020 -1.762617 -0.311086 6 1 0 2.292314 0.772136 1.737976 7 1 0 2.884895 0.962501 -0.702770 8 1 0 1.673031 2.130857 -0.257645 9 1 0 -0.122981 0.921181 -1.190517 10 1 0 1.202557 0.522578 -2.263925 11 1 0 3.489225 -1.280165 0.881726 12 1 0 2.070017 -2.762909 -0.581323 13 6 0 0.742324 -1.044584 -1.067821 14 1 0 0.310049 -1.556992 -1.901773 15 6 0 -1.294300 -1.196062 0.774464 16 1 0 -1.670530 -1.506175 1.726925 17 6 0 -0.319662 -0.050744 1.343082 18 1 0 -0.746802 0.571496 2.101547 19 6 0 -2.248091 -0.387151 -0.070397 20 6 0 -0.677215 1.057020 0.320084 21 8 0 -1.929523 0.951998 -0.343351 22 8 0 -3.380435 -0.883753 -0.304393 23 8 0 0.106090 2.015091 0.091819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5274842 0.7391180 0.6277469 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7952496343 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.221339938 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.46D-02 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.80D-03 1.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-04 1.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-06 1.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 8.61D-09 1.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.33D-11 7.36D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-13 5.43D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 474 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55502 -20.44483 -20.42685 -11.35868 -11.33065 Alpha occ. eigenvalues -- -11.30947 -11.24999 -11.24412 -11.24178 -11.22559 Alpha occ. eigenvalues -- -11.20165 -11.18943 -11.17772 -1.49726 -1.40301 Alpha occ. eigenvalues -- -1.33651 -1.19752 -1.07843 -1.07282 -1.05322 Alpha occ. eigenvalues -- -0.92180 -0.88886 -0.86343 -0.82116 -0.77038 Alpha occ. eigenvalues -- -0.75454 -0.74836 -0.70866 -0.68210 -0.64450 Alpha occ. eigenvalues -- -0.63249 -0.62261 -0.61363 -0.59923 -0.58922 Alpha occ. eigenvalues -- -0.56156 -0.55245 -0.52770 -0.51705 -0.48913 Alpha occ. eigenvalues -- -0.47455 -0.45208 -0.43625 -0.41370 -0.39589 Alpha occ. eigenvalues -- -0.37796 -0.29307 Alpha virt. eigenvalues -- -0.00284 0.09544 0.14572 0.18210 0.19541 Alpha virt. eigenvalues -- 0.23782 0.27354 0.28586 0.30227 0.30857 Alpha virt. eigenvalues -- 0.32177 0.32815 0.33848 0.34282 0.36200 Alpha virt. eigenvalues -- 0.38069 0.38705 0.41186 0.42211 0.43616 Alpha virt. eigenvalues -- 0.44526 0.47169 0.48689 0.55155 0.58731 Alpha virt. eigenvalues -- 0.59052 0.63612 0.66793 0.85516 0.87517 Alpha virt. eigenvalues -- 0.89064 0.91214 0.92163 0.96375 0.97777 Alpha virt. eigenvalues -- 1.00505 1.01946 1.02056 1.03140 1.03867 Alpha virt. eigenvalues -- 1.04426 1.05368 1.06150 1.07737 1.09608 Alpha virt. eigenvalues -- 1.10236 1.13222 1.17542 1.18041 1.19360 Alpha virt. eigenvalues -- 1.21864 1.24263 1.24961 1.27525 1.28488 Alpha virt. eigenvalues -- 1.29714 1.33705 1.36086 1.36903 1.37762 Alpha virt. eigenvalues -- 1.39022 1.40130 1.42688 1.45413 1.49561 Alpha virt. eigenvalues -- 1.52589 1.58781 1.66371 1.70683 1.75413 Alpha virt. eigenvalues -- 1.83776 1.91025 1.94607 1.96788 1.98262 Alpha virt. eigenvalues -- 2.00547 2.03696 2.08029 2.10723 2.17375 Alpha virt. eigenvalues -- 2.23906 2.27703 2.31215 2.37984 2.60665 Alpha virt. eigenvalues -- 2.78692 2.85281 3.53469 3.60859 3.84899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.972157 0.206918 -0.119839 0.001797 -0.066363 0.004918 2 C 0.206918 5.777750 0.193553 -0.153949 0.007310 -0.040374 3 C -0.119839 0.193553 5.481314 0.313765 -0.122362 0.399420 4 C 0.001797 -0.153949 0.313765 5.423497 0.408861 -0.047113 5 C -0.066363 0.007310 -0.122362 0.408861 5.310790 0.004545 6 H 0.004918 -0.040374 0.399420 -0.047113 0.004545 0.442552 7 H -0.036755 0.377640 -0.070301 -0.010936 -0.000081 0.001241 8 H -0.032336 0.388484 -0.025287 0.003931 -0.000211 -0.002672 9 H 0.372505 -0.024344 -0.000303 0.000460 0.002183 -0.000026 10 H 0.380522 -0.042731 0.005120 -0.001197 0.001130 -0.000058 11 H -0.000111 0.001900 -0.018560 0.390283 -0.036803 -0.001999 12 H 0.001244 -0.000087 0.001669 -0.032236 0.397284 -0.000025 13 C 0.171785 -0.080646 -0.024917 -0.105279 0.373224 -0.000330 14 H -0.041315 0.002731 0.000350 0.002466 -0.030168 0.000001 15 C -0.001874 0.000527 -0.007414 -0.001480 -0.003347 0.000011 16 H -0.000071 -0.000011 0.000177 -0.000028 -0.000013 0.000000 17 C -0.024379 -0.015247 0.252908 -0.018218 -0.012248 -0.006526 18 H 0.000384 0.000177 -0.009600 -0.000097 0.000091 0.000177 19 C 0.004551 -0.000052 0.001100 -0.000003 -0.000166 -0.000003 20 C -0.119257 -0.033112 -0.025103 0.000489 0.000771 0.000243 21 O -0.016465 0.000562 0.000333 0.000003 -0.000007 -0.000001 22 O 0.000030 0.000000 -0.000001 0.000000 0.000000 0.000000 23 O -0.064284 -0.133642 -0.004844 0.000756 0.000022 0.000055 7 8 9 10 11 12 1 C -0.036755 -0.032336 0.372505 0.380522 -0.000111 0.001244 2 C 0.377640 0.388484 -0.024344 -0.042731 0.001900 -0.000087 3 C -0.070301 -0.025287 -0.000303 0.005120 -0.018560 0.001669 4 C -0.010936 0.003931 0.000460 -0.001197 0.390283 -0.032236 5 C -0.000081 -0.000211 0.002183 0.001130 -0.036803 0.397284 6 H 0.001241 -0.002672 -0.000026 -0.000058 -0.001999 -0.000025 7 H 0.533623 -0.019453 0.000636 -0.000899 0.000331 -0.000042 8 H -0.019453 0.347883 0.000673 -0.001236 -0.000017 0.000002 9 H 0.000636 0.000673 0.405052 -0.012042 0.000001 -0.000014 10 H -0.000899 -0.001236 -0.012042 0.427811 0.000007 -0.000073 11 H 0.000331 -0.000017 0.000001 0.000007 0.388665 -0.000689 12 H -0.000042 0.000002 -0.000014 -0.000073 -0.000689 0.387266 13 C 0.003232 0.002884 -0.045340 -0.041871 0.002668 -0.025260 14 H -0.000054 -0.000019 0.000141 -0.002838 -0.000034 -0.000748 15 C -0.000024 -0.000013 -0.001077 0.000172 -0.000027 0.000307 16 H 0.000000 0.000000 0.000042 0.000000 0.000000 0.000001 17 C 0.000818 0.001585 0.002514 0.000186 0.000356 0.000078 18 H -0.000002 -0.000100 0.000271 0.000003 -0.000003 0.000001 19 C 0.000002 -0.000003 -0.000870 -0.000037 0.000000 -0.000001 20 C 0.001382 -0.005254 -0.033392 0.002489 -0.000008 0.000000 21 O 0.000002 -0.000023 0.020153 -0.000073 0.000000 0.000000 22 O 0.000000 0.000000 -0.000121 0.000000 0.000000 0.000000 23 O 0.004579 -0.004005 -0.044772 0.002850 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.171785 -0.041315 -0.001874 -0.000071 -0.024379 0.000384 2 C -0.080646 0.002731 0.000527 -0.000011 -0.015247 0.000177 3 C -0.024917 0.000350 -0.007414 0.000177 0.252908 -0.009600 4 C -0.105279 0.002466 -0.001480 -0.000028 -0.018218 -0.000097 5 C 0.373224 -0.030168 -0.003347 -0.000013 -0.012248 0.000091 6 H -0.000330 0.000001 0.000011 0.000000 -0.006526 0.000177 7 H 0.003232 -0.000054 -0.000024 0.000000 0.000818 -0.000002 8 H 0.002884 -0.000019 -0.000013 0.000000 0.001585 -0.000100 9 H -0.045340 0.000141 -0.001077 0.000042 0.002514 0.000271 10 H -0.041871 -0.002838 0.000172 0.000000 0.000186 0.000003 11 H 0.002668 -0.000034 -0.000027 0.000000 0.000356 -0.000003 12 H -0.025260 -0.000748 0.000307 0.000001 0.000078 0.000001 13 C 5.351753 0.380806 0.075533 0.000424 -0.015976 0.001002 14 H 0.380806 0.394558 -0.001905 -0.000003 0.000342 -0.000005 15 C 0.075533 -0.001905 5.838788 0.395369 0.202111 -0.045999 16 H 0.000424 -0.000003 0.395369 0.457716 -0.078042 -0.000459 17 C -0.015976 0.000342 0.202111 -0.078042 5.792398 0.354886 18 H 0.001002 -0.000005 -0.045999 -0.000459 0.354886 0.496871 19 C -0.003771 0.000272 0.227924 -0.044840 -0.084951 0.006262 20 C 0.004838 -0.000336 -0.088586 0.008174 0.096221 -0.083260 21 O 0.000688 0.000047 -0.075620 0.001381 -0.060023 0.003833 22 O -0.000175 0.000012 -0.081927 -0.000881 0.002788 0.000030 23 O 0.001353 -0.000037 0.002159 -0.000040 -0.076884 0.001729 19 20 21 22 23 1 C 0.004551 -0.119257 -0.016465 0.000030 -0.064284 2 C -0.000052 -0.033112 0.000562 0.000000 -0.133642 3 C 0.001100 -0.025103 0.000333 -0.000001 -0.004844 4 C -0.000003 0.000489 0.000003 0.000000 0.000756 5 C -0.000166 0.000771 -0.000007 0.000000 0.000022 6 H -0.000003 0.000243 -0.000001 0.000000 0.000055 7 H 0.000002 0.001382 0.000002 0.000000 0.004579 8 H -0.000003 -0.005254 -0.000023 0.000000 -0.004005 9 H -0.000870 -0.033392 0.020153 -0.000121 -0.044772 10 H -0.000037 0.002489 -0.000073 0.000000 0.002850 11 H 0.000000 -0.000008 0.000000 0.000000 -0.000002 12 H -0.000001 0.000000 0.000000 0.000000 0.000000 13 C -0.003771 0.004838 0.000688 -0.000175 0.001353 14 H 0.000272 -0.000336 0.000047 0.000012 -0.000037 15 C 0.227924 -0.088586 -0.075620 -0.081927 0.002159 16 H -0.044840 0.008174 0.001381 -0.000881 -0.000040 17 C -0.084951 0.096221 -0.060023 0.002788 -0.076884 18 H 0.006262 -0.083260 0.003833 0.000030 0.001729 19 C 4.627891 -0.143172 0.155450 0.502975 -0.001679 20 C -0.143172 5.051320 0.175731 -0.001753 0.457653 21 O 0.155450 0.175731 8.496362 -0.035254 -0.036329 22 O 0.502975 -0.001753 -0.035254 8.213475 -0.000001 23 O -0.001679 0.457653 -0.036329 -0.000001 8.541675 Mulliken charges: 1 1 C -0.593765 2 C -0.433356 3 C -0.221177 4 C -0.175772 5 C -0.234443 6 H 0.245967 7 H 0.215061 8 H 0.345186 9 H 0.357671 10 H 0.282766 11 H 0.274041 12 H 0.271322 13 C -0.026624 14 H 0.295733 15 C -0.433609 16 H 0.261103 17 C -0.314695 18 H 0.273808 19 C 0.753119 20 C 0.733921 21 O -0.630750 22 O -0.599197 23 O -0.646312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046672 2 C 0.126891 3 C 0.024790 4 C 0.098269 5 C 0.036879 13 C 0.269109 15 C -0.172506 17 C -0.040887 19 C 0.753119 20 C 0.733921 21 O -0.630750 22 O -0.599197 23 O -0.646312 APT charges: 1 1 C -0.770752 2 C -1.154157 3 C -0.670681 4 C -0.720511 5 C -0.848186 6 H 0.661289 7 H 0.549564 8 H 0.503692 9 H 0.328329 10 H 0.601215 11 H 0.892096 12 H 0.785406 13 C -0.357088 14 H 0.610733 15 C -0.752451 16 H 0.517236 17 C -0.427396 18 H 0.448915 19 C -0.442200 20 C 0.727270 21 O -0.424406 22 O 0.254289 23 O -0.312205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.158792 2 C -0.100901 3 C -0.009393 4 C 0.171585 5 C -0.062780 13 C 0.253645 15 C -0.235215 17 C 0.021518 19 C -0.442200 20 C 0.727270 21 O -0.424406 22 O 0.254289 23 O -0.312205 Electronic spatial extent (au): = 1949.3564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2863 Y= -1.2680 Z= -0.1197 Tot= 8.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8404 YY= -83.8674 ZZ= -70.0371 XY= -8.1178 XZ= -4.5345 YZ= 3.4499 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5921 YY= -3.6191 ZZ= 10.2112 XY= -8.1178 XZ= -4.5345 YZ= 3.4499 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.9527 YYY= -3.8981 ZZZ= -8.8492 XYY= 15.5167 XXY= 12.0454 XXZ= 21.9608 XZZ= -5.8018 YZZ= 1.4895 YYZ= -6.1453 XYZ= 0.8025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1688.8987 YYYY= -661.0722 ZZZZ= -351.4863 XXXY= -92.9333 XXXZ= 2.0472 YYYX= -25.5666 YYYZ= 16.9453 ZZZX= -4.3605 ZZZY= 10.3352 XXYY= -360.3865 XXZZ= -298.8959 YYZZ= -158.4745 XXYZ= -8.8925 YYXZ= -7.4389 ZZXY= 5.6334 N-N= 8.197952496343D+02 E-N=-3.056067301490D+03 KE= 6.039279596975D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 159.516 17.944 91.291 -1.808 -0.595 84.613 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042825912 -0.000299211 0.048740612 2 6 0.017855254 -0.020830889 0.013093151 3 6 -0.021818931 0.050605928 0.015815962 4 6 -0.040798527 -0.002668080 -0.026244636 5 6 -0.006947266 -0.047753618 0.002373786 6 1 -0.009426123 0.004985201 -0.007483410 7 1 0.013533552 -0.005971316 0.013827053 8 1 0.024770282 0.008512642 0.010623480 9 1 0.037126761 -0.032204415 0.053895262 10 1 0.002394853 -0.017308156 0.010910279 11 1 -0.007800660 0.010429424 -0.003075919 12 1 -0.002449013 -0.003280602 0.001381062 13 6 0.010057804 0.041480448 0.031359310 14 1 -0.013822204 0.006272587 0.003281200 15 6 0.087351849 -0.012488814 -0.079583078 16 1 -0.022688031 -0.001700650 0.041559382 17 6 0.038641892 -0.101560592 0.017523015 18 1 0.002637032 0.054956881 -0.011079818 19 6 -0.136814315 0.028016138 0.064423764 20 6 0.051868103 -0.013860192 -0.118589555 21 8 0.036665373 0.050535554 0.022319918 22 8 0.080821454 -0.006866504 -0.038945031 23 8 -0.183985052 0.010998236 -0.066125788 ------------------------------------------------------------------- Cartesian Forces: Max 0.183985052 RMS 0.046085665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136206098 RMS 0.035014619 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.36198 -0.04088 -0.00334 0.00545 0.01082 Eigenvalues --- 0.01565 0.01643 0.01935 0.02305 0.02489 Eigenvalues --- 0.02837 0.03470 0.03559 0.03763 0.04226 Eigenvalues --- 0.04437 0.04928 0.05391 0.05548 0.05950 Eigenvalues --- 0.06155 0.06954 0.07136 0.07448 0.08124 Eigenvalues --- 0.08559 0.10402 0.11067 0.12294 0.12939 Eigenvalues --- 0.13313 0.13902 0.15558 0.16740 0.18033 Eigenvalues --- 0.18176 0.19498 0.20781 0.22405 0.23091 Eigenvalues --- 0.23906 0.24471 0.25745 0.28053 0.29096 Eigenvalues --- 0.32129 0.34155 0.36648 0.39046 0.39871 Eigenvalues --- 0.40280 0.40397 0.40559 0.40674 0.40736 Eigenvalues --- 0.40764 0.40845 0.41080 0.44299 0.51933 Eigenvalues --- 0.60577 0.65474 0.76685 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.36856 0.34215 -0.28477 -0.26592 0.25754 D64 R15 A37 R16 A40 1 -0.23542 -0.21106 -0.19481 0.17403 -0.16953 RFO step: Lambda0=1.495355470D-01 Lambda=-2.28308908D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.09105273 RMS(Int)= 0.00322992 Iteration 2 RMS(Cart)= 0.00372671 RMS(Int)= 0.00062248 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00062244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92373 -0.02650 0.00000 -0.00006 -0.00005 2.92368 R2 2.02201 -0.00040 0.00000 0.03171 0.03195 2.05396 R3 2.02201 0.01791 0.00000 0.01342 0.01342 2.03542 R4 2.82428 0.02929 0.00000 -0.03050 -0.03053 2.79375 R5 2.79571 0.06718 0.00000 0.03505 0.03507 2.83078 R6 2.02201 0.01654 0.00000 0.01020 0.01020 2.03221 R7 2.02201 0.03858 0.00000 -0.00714 -0.00721 2.01480 R8 2.90483 -0.01942 0.00000 -0.04946 -0.04957 2.85526 R9 2.02201 0.00563 0.00000 0.00295 0.00295 2.02496 R10 2.52134 0.01354 0.00000 0.04373 0.04389 2.56522 R11 2.02201 0.00118 0.00000 0.00253 0.00253 2.02453 R12 2.02201 -0.00003 0.00000 -0.00108 -0.00108 2.02093 R13 2.81137 -0.04830 0.00000 -0.10712 -0.10693 2.70444 R14 3.04171 0.05401 0.00000 0.05368 0.05344 3.09515 R15 3.05151 -0.00306 0.00000 0.15136 0.15205 3.20356 R16 3.21448 0.10568 0.00000 0.03408 0.03324 3.24772 R17 2.02201 0.00289 0.00000 0.00426 0.00426 2.02627 R18 2.02201 0.00405 0.00000 0.00101 0.00101 2.02302 R19 3.03829 -0.02769 0.00000 -0.07358 -0.07380 2.96449 R20 2.85207 -0.01265 0.00000 -0.03776 -0.03807 2.81401 R21 2.02201 0.01852 0.00000 0.00825 0.00825 2.03026 R22 2.92847 -0.04544 0.00000 -0.02293 -0.02257 2.90590 R23 2.65189 0.00819 0.00000 0.02656 0.02648 2.67837 R24 2.37803 -0.08496 0.00000 -0.03476 -0.03476 2.34327 R25 2.68544 -0.03745 0.00000 -0.03820 -0.03794 2.64750 R26 2.37803 -0.12543 0.00000 -0.03786 -0.03775 2.34029 A1 1.95343 -0.00961 0.00000 -0.00048 -0.00042 1.95301 A2 1.85604 0.00722 0.00000 0.00273 0.00267 1.85871 A3 1.95637 0.01787 0.00000 -0.01009 -0.01045 1.94592 A4 1.91762 0.01792 0.00000 0.00096 0.00109 1.91871 A5 1.97215 -0.03215 0.00000 0.02708 0.02706 1.99921 A6 1.79783 0.00291 0.00000 -0.02322 -0.02312 1.77471 A7 1.81930 -0.02344 0.00000 0.01208 0.01176 1.83106 A8 1.97198 -0.01796 0.00000 -0.01830 -0.01833 1.95365 A9 1.90056 0.01441 0.00000 -0.00375 -0.00372 1.89683 A10 1.84574 0.02890 0.00000 0.02460 0.02463 1.87037 A11 2.02660 -0.00782 0.00000 -0.02283 -0.02254 2.00406 A12 1.90080 0.00378 0.00000 0.00723 0.00725 1.90805 A13 1.79221 0.01361 0.00000 -0.00385 -0.00507 1.78714 A14 1.98118 0.00644 0.00000 0.01052 0.01059 1.99177 A15 1.93770 0.00279 0.00000 0.00852 0.00897 1.94666 A16 1.97188 0.00835 0.00000 0.01947 0.01942 1.99130 A17 2.15644 -0.00733 0.00000 -0.00346 -0.00348 2.15296 A18 2.15458 -0.00104 0.00000 -0.01623 -0.01622 2.13836 A19 2.15679 0.00797 0.00000 -0.00218 -0.00242 2.15437 A20 2.01406 -0.00336 0.00000 0.00282 0.00303 2.01710 A21 2.09514 -0.00157 0.00000 0.00247 0.00240 2.09753 A22 1.71085 -0.00329 0.00000 0.02888 0.02818 1.73903 A23 1.99204 -0.08674 0.00000 -0.02936 -0.02912 1.96292 A24 1.79895 0.02085 0.00000 0.01383 0.01315 1.81210 A25 2.09983 0.00588 0.00000 0.03648 0.03559 2.13542 A26 1.97515 -0.00033 0.00000 0.00828 0.00686 1.98201 A27 2.04132 0.00381 0.00000 0.00439 0.00273 2.04405 A28 1.67578 0.01952 0.00000 0.03418 0.03393 1.70971 A29 2.01687 0.00179 0.00000 0.00855 0.00860 2.02547 A30 1.77141 0.01946 0.00000 0.00397 0.00342 1.77483 A31 2.00750 0.01645 0.00000 -0.01900 -0.02045 1.98705 A32 1.70710 -0.00907 0.00000 0.05044 0.05142 1.75852 A33 1.53091 0.03977 0.00000 0.02219 0.02220 1.55311 A34 2.06790 -0.03613 0.00000 -0.02772 -0.02796 2.03994 A35 2.05019 0.05226 0.00000 0.05386 0.05412 2.10431 A36 2.14681 -0.00923 0.00000 -0.02546 -0.02531 2.12150 A37 2.06942 -0.07611 0.00000 0.06592 0.06599 2.13541 A38 1.42984 -0.01296 0.00000 0.03880 0.04043 1.47028 A39 2.04731 0.01684 0.00000 -0.04506 -0.04628 2.00104 A40 2.11806 -0.05097 0.00000 0.04996 0.04923 2.16729 A41 2.11779 0.03426 0.00000 -0.00545 -0.00691 2.11088 A42 1.75155 0.00972 0.00000 0.03595 0.03623 1.78778 A43 1.58447 -0.05035 0.00000 -0.03064 -0.02947 1.55500 A44 2.34634 -0.13621 0.00000 -0.03352 -0.03478 2.31156 D1 1.61975 -0.03023 0.00000 -0.00350 -0.00339 1.61636 D2 -2.66811 -0.01807 0.00000 0.02401 0.02377 -2.64435 D3 -0.55371 -0.01495 0.00000 0.01854 0.01851 -0.53520 D4 -2.56920 -0.00928 0.00000 -0.00088 -0.00060 -2.56980 D5 -0.57387 0.00288 0.00000 0.02664 0.02655 -0.54732 D6 1.54053 0.00601 0.00000 0.02116 0.02129 1.56182 D7 -0.61705 0.00671 0.00000 -0.03160 -0.03122 -0.64827 D8 1.37828 0.01887 0.00000 -0.00409 -0.00407 1.37421 D9 -2.79051 0.02200 0.00000 -0.00956 -0.00932 -2.79983 D10 -0.92247 0.04047 0.00000 0.01615 0.01658 -0.90589 D11 -0.12449 -0.00642 0.00000 -0.01352 -0.01359 -0.13808 D12 -2.98029 0.02587 0.00000 0.01243 0.01281 -2.96749 D13 -2.18231 -0.02103 0.00000 -0.01724 -0.01736 -2.19967 D14 1.30592 0.02994 0.00000 0.02456 0.02481 1.33072 D15 2.10390 -0.01695 0.00000 -0.00511 -0.00536 2.09853 D16 -0.23785 0.00579 0.00000 0.05189 0.05207 -0.18578 D17 -2.77247 -0.01053 0.00000 -0.02842 -0.02886 -2.80133 D18 -2.46469 0.03080 0.00000 0.03838 0.03873 -2.42597 D19 1.28387 0.01448 0.00000 -0.04193 -0.04221 1.24166 D20 1.75042 0.02351 0.00000 0.03801 0.03855 1.78897 D21 -0.78420 0.00719 0.00000 -0.04230 -0.04238 -0.82658 D22 1.30838 -0.01593 0.00000 -0.02642 -0.02631 1.28207 D23 -2.88163 -0.00068 0.00000 -0.01323 -0.01327 -2.89490 D24 -0.77471 0.00234 0.00000 -0.02240 -0.02251 -0.79722 D25 1.31846 0.01758 0.00000 -0.00920 -0.00946 1.30900 D26 -2.88450 -0.01900 0.00000 -0.03562 -0.03559 -2.92008 D27 -0.79132 -0.00375 0.00000 -0.02243 -0.02255 -0.81387 D28 0.85958 0.04035 0.00000 -0.00212 -0.00247 0.85712 D29 -1.18617 0.06492 0.00000 -0.00035 -0.00067 -1.18684 D30 3.01696 0.02979 0.00000 -0.02251 -0.02284 2.99412 D31 -1.24015 0.01377 0.00000 0.05330 0.05299 -1.18717 D32 1.87637 0.01291 0.00000 0.04319 0.04262 1.91899 D33 2.91997 -0.00327 0.00000 0.03885 0.03892 2.95889 D34 -0.24668 -0.00414 0.00000 0.02875 0.02855 -0.21813 D35 -2.99184 0.00097 0.00000 0.01471 0.01426 -2.97758 D36 0.34847 -0.01613 0.00000 -0.00341 -0.00410 0.34437 D37 0.17479 0.00195 0.00000 0.02459 0.02432 0.19911 D38 -2.76809 -0.01516 0.00000 0.00647 0.00597 -2.76212 D39 0.38951 0.01152 0.00000 -0.02488 -0.02524 0.36427 D40 2.90213 0.02710 0.00000 0.06021 0.06029 2.96243 D41 -2.56091 -0.00612 0.00000 -0.04174 -0.04236 -2.60327 D42 -0.04830 0.00947 0.00000 0.04335 0.04318 -0.00512 D43 -0.83573 -0.00314 0.00000 0.00311 0.00267 -0.83306 D44 0.09379 0.00637 0.00000 0.08699 0.08753 0.18133 D45 -0.55996 0.10845 0.00000 -0.00510 -0.00331 -0.56328 D46 -2.59780 0.10495 0.00000 0.01797 0.01664 -2.58115 D47 0.51041 0.01387 0.00000 -0.00318 -0.00283 0.50758 D48 -0.76973 0.02280 0.00000 0.05366 0.05329 -0.71644 D49 -2.36013 -0.01962 0.00000 0.00805 0.00855 -2.35158 D50 1.28371 0.03462 0.00000 0.07322 0.07332 1.35702 D51 -0.30670 -0.00779 0.00000 0.02761 0.02858 -0.27811 D52 1.99143 0.05283 0.00000 0.01475 0.01531 2.00674 D53 -0.95211 0.01692 0.00000 0.01403 0.01372 -0.93839 D54 0.20314 0.01937 0.00000 -0.02944 -0.02870 0.17444 D55 -2.74040 -0.01655 0.00000 -0.03016 -0.03029 -2.77069 D56 -1.28213 0.04381 0.00000 -0.10470 -0.10410 -1.38623 D57 0.38989 -0.00631 0.00000 -0.04440 -0.04466 0.34523 D58 -2.75886 0.01495 0.00000 -0.13210 -0.13276 -2.89162 D59 2.99484 0.02211 0.00000 -0.08946 -0.08925 2.90559 D60 -1.61632 -0.02802 0.00000 -0.02916 -0.02981 -1.64613 D61 1.51811 -0.00676 0.00000 -0.11686 -0.11791 1.40021 D62 0.02551 -0.02348 0.00000 0.00660 0.00519 0.03070 D63 2.95740 0.02166 0.00000 0.01684 0.01636 2.97376 D64 1.78271 -0.07547 0.00000 0.12313 0.12151 1.90422 D65 -0.27774 0.01531 0.00000 0.03395 0.03424 -0.24350 D66 2.87102 -0.00558 0.00000 0.12140 0.11896 2.98997 D67 0.86787 -0.07584 0.00000 -0.00667 -0.00458 0.86329 D68 -2.28117 -0.05381 0.00000 -0.09807 -0.09809 -2.37927 Item Value Threshold Converged? Maximum Force 0.136206 0.000450 NO RMS Force 0.035015 0.000300 NO Maximum Displacement 0.358527 0.001800 NO RMS Displacement 0.090989 0.001200 NO Predicted change in Energy=-3.839477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223289 -1.361605 0.248586 2 6 0 -2.414279 -0.529208 -0.774287 3 6 0 -3.005424 0.845516 -0.706174 4 6 0 -2.480912 1.359046 0.614473 5 6 0 -2.991330 0.721822 1.698960 6 1 0 -2.721356 1.485033 -1.517696 7 1 0 -1.379518 -0.443948 -0.494136 8 1 0 -2.483809 -0.999579 -1.728577 9 1 0 -4.068165 -1.863970 -0.215293 10 1 0 -2.542556 -2.089383 0.657348 11 1 0 -1.745570 2.133996 0.695015 12 1 0 -2.838877 1.054558 2.703809 13 6 0 -3.564482 -0.564958 1.446321 14 1 0 -3.820635 -1.161894 2.299425 15 6 0 -6.297118 0.529544 0.427734 16 1 0 -6.949608 1.320865 0.120953 17 6 0 -5.232429 0.670263 -0.715760 18 1 0 -5.657662 0.855418 -1.684861 19 6 0 -6.798254 -0.854856 0.204704 20 6 0 -5.040180 -0.803119 -1.111767 21 8 0 -6.082881 -1.653795 -0.721997 22 8 0 -7.903953 -1.203758 0.644373 23 8 0 -4.104843 -1.219945 -1.808258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547143 0.000000 3 C 2.414626 1.497985 0.000000 4 C 2.843755 2.344909 1.510938 0.000000 5 C 2.549129 2.831080 2.408354 1.357458 0.000000 6 H 3.387482 2.168898 1.071561 2.149379 3.316964 7 H 2.189343 1.075400 2.085965 2.385974 2.960848 8 H 2.141744 1.066186 2.172963 3.324606 3.868954 9 H 1.086909 2.197590 2.951559 3.687238 3.392678 10 H 1.077100 2.121363 3.269109 3.449247 3.031374 11 H 3.821280 3.114270 2.282705 1.071336 2.134024 12 H 3.466084 3.845225 3.420442 2.141536 1.069429 13 C 1.478388 2.501069 2.633481 2.359637 1.431130 14 H 2.145378 3.438871 3.705117 3.314976 2.143990 15 C 3.613442 4.200267 3.495831 3.909779 3.547002 16 H 4.593189 4.979300 4.057915 4.496027 4.303129 17 C 3.015807 3.063352 2.233911 3.132857 3.294853 18 H 3.818322 3.642234 2.827064 3.953773 4.310153 19 C 3.610968 4.503743 4.255176 4.869160 4.383080 20 C 2.337426 2.661630 2.650045 3.768915 3.797817 21 O 3.033920 3.837456 3.964536 4.882371 4.589366 22 O 4.700019 5.710003 5.478968 5.998186 5.380881 23 O 2.242278 2.098623 2.586395 3.893324 4.160642 6 7 8 9 10 6 H 0.000000 7 H 2.563039 0.000000 8 H 2.504835 1.747006 0.000000 9 H 3.837443 3.053365 2.355288 0.000000 10 H 4.187987 2.320782 2.623692 1.771947 0.000000 11 H 2.503877 2.862493 4.029651 4.712414 4.298085 12 H 4.245023 3.821269 4.898122 4.306985 3.763001 13 C 3.701179 2.924737 3.381823 2.168431 1.997670 14 H 4.773369 3.778688 4.247146 2.622592 2.278188 15 C 4.181355 5.097089 4.639959 3.333260 4.583474 16 H 4.537647 5.875270 5.361770 4.308010 5.598180 17 C 2.759066 4.016903 3.371807 2.833428 4.091026 18 H 3.007700 4.626953 3.676448 3.475802 4.884842 19 C 5.006280 5.479044 4.730005 2.940764 4.454201 20 C 3.282890 3.729734 2.637060 1.695253 3.319995 21 O 4.667465 4.861818 3.794011 2.088062 3.824426 22 O 6.226030 6.666465 5.920349 3.985997 5.434066 23 O 3.052109 3.123537 1.637883 1.718618 3.045632 11 12 13 14 15 11 H 0.000000 12 H 2.528984 0.000000 13 C 3.340248 2.174997 0.000000 14 H 4.212235 2.457649 1.072256 0.000000 15 C 4.833456 4.173199 3.114924 3.535132 0.000000 16 H 5.298371 4.862116 4.095363 4.549758 1.070535 17 C 4.036210 4.191686 2.997068 3.800171 1.568739 18 H 4.754265 5.219735 4.025317 4.828949 2.231178 19 C 5.890947 5.056487 3.476051 3.653538 1.489108 20 C 4.769231 4.780724 2.962806 3.640362 2.392895 21 O 5.930223 5.440118 3.497071 3.806404 2.476842 22 O 7.004916 5.915764 4.458945 4.406181 2.373434 23 O 4.804317 5.209106 3.363522 4.117912 3.586982 16 17 18 19 20 16 H 0.000000 17 C 2.017938 0.000000 18 H 2.268640 1.074366 0.000000 19 C 2.182587 2.371718 2.792211 0.000000 20 C 3.110759 1.537737 1.860233 2.196951 0.000000 21 O 3.210978 2.474783 2.721041 1.417334 1.400998 22 O 2.749266 3.535386 3.835539 1.240005 3.383154 23 O 4.274372 2.457211 2.594919 3.382272 1.238426 21 22 23 21 O 0.000000 22 O 2.320733 0.000000 23 O 2.298004 4.522045 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 0.980964 0.487279 -1.275899 2 6 0 1.932299 1.096994 -0.219083 3 6 0 1.751594 0.244828 0.999571 4 6 0 2.469804 -1.027641 0.614951 5 6 0 1.862479 -1.728867 -0.376074 6 1 0 2.157454 0.670178 1.895450 7 1 0 2.963662 1.016190 -0.512760 8 1 0 1.682479 2.125103 -0.087424 9 1 0 0.005588 0.966810 -1.268006 10 1 0 1.453688 0.632205 -2.232807 11 1 0 3.394970 -1.338454 1.056792 12 1 0 2.156299 -2.715711 -0.665014 13 6 0 0.941025 -0.987584 -1.182024 14 1 0 0.576060 -1.463891 -2.070656 15 6 0 -1.430782 -1.191657 0.826866 16 1 0 -1.853156 -1.449031 1.776289 17 6 0 -0.433294 -0.088046 1.324864 18 1 0 -0.842663 0.559599 2.078014 19 6 0 -2.308710 -0.413274 -0.090088 20 6 0 -0.680526 1.014156 0.281474 21 8 0 -1.895735 0.904978 -0.407105 22 8 0 -3.442004 -0.825357 -0.378951 23 8 0 0.062302 1.990363 0.111404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5184252 0.7067103 0.6170761 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6438193694 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.012547 0.018217 0.000416 Ang= -2.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.258451107 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0019 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 0.034618707 -0.007193504 0.030279100 2 6 0.015274185 -0.015236522 0.012762491 3 6 -0.015162967 0.047143461 0.013227573 4 6 -0.037583384 -0.003091082 -0.025711877 5 6 -0.004482515 -0.042254342 0.000053542 6 1 -0.004641280 0.002044928 -0.005699340 7 1 0.010208170 -0.004127071 0.010137455 8 1 0.022073226 0.007915494 0.005964630 9 1 0.040141023 -0.022197350 0.050241215 10 1 0.000854673 -0.015308292 0.005980663 11 1 -0.009099793 0.010293123 -0.001394528 12 1 -0.003029966 -0.000262434 0.000687338 13 6 0.021807169 0.028536351 0.037856395 14 1 -0.015166137 0.005421472 0.002150722 15 6 0.079461455 -0.006863309 -0.076213171 16 1 -0.022991869 -0.000962733 0.035863507 17 6 0.021326087 -0.090390300 0.020648972 18 1 0.011458112 0.053837662 -0.009717857 19 6 -0.111541710 0.024009836 0.043340940 20 6 0.021311800 -0.015056477 -0.096310666 21 8 0.032313434 0.041230514 0.025075461 22 8 0.062366685 -0.006828461 -0.023965647 23 8 -0.149515105 0.009339038 -0.055256919 ------------------------------------------------------------------- Cartesian Forces: Max 0.149515105 RMS 0.038572105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114106582 RMS 0.028346889 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.34986 -0.02553 -0.00562 0.00516 0.01087 Eigenvalues --- 0.01560 0.01637 0.01882 0.02309 0.02469 Eigenvalues --- 0.02829 0.03414 0.03552 0.03766 0.04218 Eigenvalues --- 0.04422 0.04937 0.05391 0.05585 0.05963 Eigenvalues --- 0.06145 0.06945 0.07138 0.07420 0.08106 Eigenvalues --- 0.08552 0.10295 0.11022 0.12237 0.12927 Eigenvalues --- 0.13199 0.13779 0.15564 0.16675 0.18040 Eigenvalues --- 0.18259 0.19485 0.20872 0.22442 0.23071 Eigenvalues --- 0.23932 0.24478 0.25792 0.28121 0.29187 Eigenvalues --- 0.32098 0.34153 0.36638 0.39057 0.39869 Eigenvalues --- 0.40277 0.40372 0.40559 0.40672 0.40736 Eigenvalues --- 0.40763 0.40843 0.41077 0.44390 0.51945 Eigenvalues --- 0.60598 0.65483 0.76665 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.39068 0.34249 -0.29643 -0.27040 0.27002 D64 R15 A37 R16 D68 1 -0.22168 -0.20178 -0.19953 0.17118 -0.15885 RFO step: Lambda0=1.024521700D-01 Lambda=-1.92390363D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.09652450 RMS(Int)= 0.00361068 Iteration 2 RMS(Cart)= 0.00436598 RMS(Int)= 0.00068765 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00068759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92368 -0.01768 0.00000 0.00270 0.00276 2.92643 R2 2.05396 -0.00111 0.00000 0.02581 0.02600 2.07996 R3 2.03542 0.01315 0.00000 0.01010 0.01010 2.04553 R4 2.79375 0.02719 0.00000 -0.01617 -0.01633 2.77741 R5 2.83078 0.05506 0.00000 0.03709 0.03727 2.86805 R6 2.03221 0.01214 0.00000 0.00835 0.00835 2.04056 R7 2.01480 0.03060 0.00000 -0.00635 -0.00631 2.00849 R8 2.85526 -0.01993 0.00000 -0.05891 -0.05899 2.79627 R9 2.02496 0.00431 0.00000 0.00326 0.00326 2.02822 R10 2.56522 0.01460 0.00000 0.05195 0.05222 2.61745 R11 2.02453 0.00109 0.00000 0.00282 0.00282 2.02735 R12 2.02093 0.00013 0.00000 -0.00060 -0.00060 2.02032 R13 2.70444 -0.03789 0.00000 -0.09392 -0.09373 2.61072 R14 3.09515 0.04541 0.00000 0.06062 0.06041 3.15556 R15 3.20356 0.00604 0.00000 0.15743 0.15795 3.36151 R16 3.24772 0.09052 0.00000 0.03254 0.03168 3.27939 R17 2.02627 0.00232 0.00000 0.00410 0.00410 2.03037 R18 2.02302 0.00302 0.00000 0.00091 0.00091 2.02393 R19 2.96449 -0.03082 0.00000 -0.08726 -0.08749 2.87700 R20 2.81401 -0.00883 0.00000 -0.02989 -0.03024 2.78377 R21 2.03026 0.01351 0.00000 0.00535 0.00535 2.03560 R22 2.90590 -0.03592 0.00000 -0.01176 -0.01137 2.89454 R23 2.67837 0.00738 0.00000 0.02625 0.02616 2.70453 R24 2.34327 -0.06219 0.00000 -0.02877 -0.02877 2.31450 R25 2.64750 -0.02926 0.00000 -0.03438 -0.03409 2.61341 R26 2.34029 -0.09523 0.00000 -0.02615 -0.02610 2.31418 A1 1.95301 -0.00600 0.00000 -0.00421 -0.00420 1.94881 A2 1.85871 0.00608 0.00000 0.00319 0.00345 1.86216 A3 1.94592 0.01323 0.00000 -0.01358 -0.01414 1.93178 A4 1.91871 0.01420 0.00000 0.00270 0.00267 1.92138 A5 1.99921 -0.02706 0.00000 0.02265 0.02286 2.02208 A6 1.77471 0.00331 0.00000 -0.01222 -0.01213 1.76258 A7 1.83106 -0.01708 0.00000 0.01828 0.01778 1.84884 A8 1.95365 -0.01458 0.00000 -0.01919 -0.01924 1.93440 A9 1.89683 0.01139 0.00000 -0.00533 -0.00510 1.89173 A10 1.87037 0.02330 0.00000 0.02200 0.02207 1.89244 A11 2.00406 -0.00798 0.00000 -0.02451 -0.02422 1.97984 A12 1.90805 0.00337 0.00000 0.00794 0.00794 1.91599 A13 1.78714 0.01224 0.00000 -0.00278 -0.00417 1.78297 A14 1.99177 0.00489 0.00000 0.00404 0.00406 1.99583 A15 1.94666 0.00236 0.00000 0.00597 0.00655 1.95321 A16 1.99130 0.00822 0.00000 0.02261 0.02256 2.01386 A17 2.15296 -0.00616 0.00000 -0.00364 -0.00372 2.14924 A18 2.13836 -0.00211 0.00000 -0.01948 -0.01948 2.11888 A19 2.15437 0.00400 0.00000 -0.00944 -0.00972 2.14465 A20 2.01710 -0.00118 0.00000 0.00723 0.00739 2.02449 A21 2.09753 -0.00029 0.00000 0.00533 0.00530 2.10284 A22 1.73903 -0.00239 0.00000 0.03047 0.02954 1.76857 A23 1.96292 -0.06830 0.00000 -0.01000 -0.01026 1.95266 A24 1.81210 0.01501 0.00000 0.02384 0.02317 1.83528 A25 2.13542 0.00404 0.00000 0.03048 0.02909 2.16452 A26 1.98201 0.00091 0.00000 0.01132 0.00991 1.99192 A27 2.04405 0.00383 0.00000 0.00410 0.00228 2.04632 A28 1.70971 0.01861 0.00000 0.03473 0.03444 1.74415 A29 2.02547 0.00127 0.00000 0.00823 0.00825 2.03372 A30 1.77483 0.01800 0.00000 0.00712 0.00636 1.78119 A31 1.98705 0.01266 0.00000 -0.01420 -0.01606 1.97099 A32 1.75852 -0.00550 0.00000 0.05240 0.05317 1.81168 A33 1.55311 0.03630 0.00000 0.02929 0.02903 1.58214 A34 2.03994 -0.03049 0.00000 -0.02783 -0.02818 2.01176 A35 2.10431 0.04394 0.00000 0.05188 0.05222 2.15653 A36 2.12150 -0.00778 0.00000 -0.02311 -0.02292 2.09858 A37 2.13541 -0.06155 0.00000 0.05647 0.05656 2.19197 A38 1.47028 -0.00596 0.00000 0.05110 0.05254 1.52282 A39 2.00104 0.01166 0.00000 -0.04514 -0.04649 1.95454 A40 2.16729 -0.03515 0.00000 0.04101 0.04069 2.20798 A41 2.11088 0.02492 0.00000 -0.00263 -0.00378 2.10709 A42 1.78778 0.00759 0.00000 0.03354 0.03372 1.82150 A43 1.55500 -0.03852 0.00000 -0.03130 -0.03006 1.52494 A44 2.31156 -0.11411 0.00000 -0.04107 -0.04261 2.26894 D1 1.61636 -0.02675 0.00000 -0.02234 -0.02214 1.59422 D2 -2.64435 -0.01616 0.00000 0.00484 0.00459 -2.63976 D3 -0.53520 -0.01355 0.00000 -0.00099 -0.00088 -0.53607 D4 -2.56980 -0.00898 0.00000 -0.01944 -0.01911 -2.58891 D5 -0.54732 0.00161 0.00000 0.00774 0.00761 -0.53971 D6 1.56182 0.00422 0.00000 0.00192 0.00215 1.56397 D7 -0.64827 0.00417 0.00000 -0.03828 -0.03786 -0.68613 D8 1.37421 0.01476 0.00000 -0.01110 -0.01113 1.36308 D9 -2.79983 0.01737 0.00000 -0.01692 -0.01659 -2.81642 D10 -0.90589 0.03499 0.00000 0.03273 0.03359 -0.87230 D11 -0.13808 -0.00235 0.00000 0.00802 0.00820 -0.12988 D12 -2.96749 0.02194 0.00000 0.02963 0.03019 -2.93729 D13 -2.19967 -0.01539 0.00000 0.00492 0.00480 -2.19487 D14 1.33072 0.02461 0.00000 0.02962 0.02985 1.36057 D15 2.09853 -0.01273 0.00000 0.00491 0.00445 2.10299 D16 -0.18578 0.00953 0.00000 0.06890 0.06893 -0.11685 D17 -2.80133 -0.00898 0.00000 -0.02299 -0.02369 -2.82502 D18 -2.42597 0.02946 0.00000 0.06737 0.06785 -2.35811 D19 1.24166 0.01095 0.00000 -0.02452 -0.02476 1.21690 D20 1.78897 0.02339 0.00000 0.06090 0.06136 1.85033 D21 -0.82658 0.00488 0.00000 -0.03099 -0.03126 -0.85784 D22 1.28207 -0.01439 0.00000 -0.02528 -0.02517 1.25690 D23 -2.89490 -0.00100 0.00000 -0.01774 -0.01783 -2.91273 D24 -0.79722 -0.00015 0.00000 -0.02287 -0.02300 -0.82021 D25 1.30900 0.01323 0.00000 -0.01534 -0.01565 1.29335 D26 -2.92008 -0.01638 0.00000 -0.03329 -0.03328 -2.95337 D27 -0.81387 -0.00300 0.00000 -0.02575 -0.02593 -0.83980 D28 0.85712 0.03123 0.00000 0.00020 -0.00025 0.85686 D29 -1.18684 0.04983 0.00000 -0.00407 -0.00437 -1.19121 D30 2.99412 0.02258 0.00000 -0.02181 -0.02216 2.97196 D31 -1.18717 0.01526 0.00000 0.06156 0.06112 -1.12605 D32 1.91899 0.01381 0.00000 0.04527 0.04443 1.96343 D33 2.95889 0.00079 0.00000 0.05539 0.05547 3.01436 D34 -0.21813 -0.00066 0.00000 0.03909 0.03878 -0.17935 D35 -2.97758 0.00136 0.00000 0.01450 0.01375 -2.96383 D36 0.34437 -0.01454 0.00000 -0.00581 -0.00672 0.33765 D37 0.19911 0.00290 0.00000 0.03029 0.02978 0.22889 D38 -2.76212 -0.01301 0.00000 0.00998 0.00931 -2.75281 D39 0.36427 0.00684 0.00000 -0.03715 -0.03769 0.32659 D40 2.96243 0.02515 0.00000 0.06017 0.06003 3.02245 D41 -2.60327 -0.00899 0.00000 -0.05509 -0.05595 -2.65922 D42 -0.00512 0.00932 0.00000 0.04222 0.04176 0.03665 D43 -0.83306 -0.00161 0.00000 0.01159 0.01131 -0.82176 D44 0.18133 0.00493 0.00000 0.09756 0.09800 0.27932 D45 -0.56328 0.08609 0.00000 0.00663 0.00837 -0.55491 D46 -2.58115 0.08782 0.00000 0.01651 0.01475 -2.56640 D47 0.50758 0.00833 0.00000 -0.02218 -0.02167 0.48591 D48 -0.71644 0.02353 0.00000 0.07137 0.07098 -0.64546 D49 -2.35158 -0.01721 0.00000 0.01796 0.01846 -2.33312 D50 1.35702 0.03562 0.00000 0.09288 0.09304 1.45007 D51 -0.27811 -0.00512 0.00000 0.03948 0.04052 -0.23759 D52 2.00674 0.04638 0.00000 0.01223 0.01291 2.01965 D53 -0.93839 0.01604 0.00000 0.01001 0.00961 -0.92877 D54 0.17444 0.01414 0.00000 -0.03508 -0.03417 0.14027 D55 -2.77069 -0.01620 0.00000 -0.03730 -0.03746 -2.80815 D56 -1.38623 0.02770 0.00000 -0.12182 -0.12180 -1.50803 D57 0.34523 -0.00671 0.00000 -0.05501 -0.05514 0.29009 D58 -2.89162 0.01190 0.00000 -0.13642 -0.13666 -3.02828 D59 2.90559 0.00788 0.00000 -0.11663 -0.11711 2.78848 D60 -1.64613 -0.02653 0.00000 -0.04983 -0.05046 -1.69659 D61 1.40021 -0.00791 0.00000 -0.13123 -0.13197 1.26823 D62 0.03070 -0.01829 0.00000 0.00553 0.00389 0.03459 D63 2.97376 0.01856 0.00000 0.01680 0.01618 2.98994 D64 1.90422 -0.05573 0.00000 0.12052 0.11872 2.02294 D65 -0.24350 0.01367 0.00000 0.04100 0.04088 -0.20262 D66 2.98997 -0.00070 0.00000 0.11679 0.11418 3.10416 D67 0.86329 -0.05921 0.00000 -0.01526 -0.01301 0.85028 D68 -2.37927 -0.04045 0.00000 -0.10352 -0.10290 -2.48217 Item Value Threshold Converged? Maximum Force 0.114107 0.000450 NO RMS Force 0.028347 0.000300 NO Maximum Displacement 0.406401 0.001800 NO RMS Displacement 0.097047 0.001200 NO Predicted change in Energy=-4.492390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128074 -1.400878 0.278523 2 6 0 -2.405127 -0.518120 -0.768501 3 6 0 -3.048053 0.853310 -0.672297 4 6 0 -2.525058 1.352776 0.618665 5 6 0 -2.927139 0.641763 1.737269 6 1 0 -2.807343 1.512880 -1.484066 7 1 0 -1.356375 -0.420930 -0.530428 8 1 0 -2.516654 -0.971234 -1.723430 9 1 0 -3.992155 -1.924196 -0.158485 10 1 0 -2.400614 -2.118431 0.635745 11 1 0 -1.841733 2.176253 0.695533 12 1 0 -2.754774 0.983929 2.735370 13 6 0 -3.394636 -0.637504 1.505858 14 1 0 -3.605577 -1.247055 2.365127 15 6 0 -6.418552 0.624099 0.305036 16 1 0 -7.050732 1.393436 -0.089361 17 6 0 -5.291135 0.660787 -0.717417 18 1 0 -5.639393 0.846778 -1.719651 19 6 0 -6.906886 -0.759618 0.175025 20 6 0 -5.055357 -0.814669 -1.054482 21 8 0 -6.112557 -1.612186 -0.655902 22 8 0 -8.009542 -1.127545 0.560863 23 8 0 -4.159667 -1.267604 -1.756100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548603 0.000000 3 C 2.447820 1.517705 0.000000 4 C 2.839354 2.332137 1.479720 0.000000 5 C 2.518074 2.810108 2.421854 1.385093 0.000000 6 H 3.420464 2.190610 1.073287 2.127627 3.339191 7 H 2.180278 1.079817 2.122638 2.415009 2.956191 8 H 2.136877 1.062845 2.171687 3.299469 3.840142 9 H 1.100670 2.206315 2.978232 3.673537 3.363374 10 H 1.082446 2.129066 3.310800 3.473479 3.018154 11 H 3.824191 3.117765 2.253074 1.072827 2.148948 12 H 3.444235 3.828253 3.422757 2.160847 1.069109 13 C 1.469744 2.483161 2.662142 2.346165 1.381531 14 H 2.146064 3.433956 3.734744 3.313122 2.102884 15 C 3.863739 4.308680 3.516814 3.973490 3.773800 16 H 4.830194 5.069213 4.080807 4.580903 4.572265 17 C 3.149793 3.117928 2.251781 3.148832 3.407980 18 H 3.918083 3.637047 2.795002 3.927192 4.398710 19 C 3.834233 4.605908 4.267327 4.884612 4.499207 20 C 2.415567 2.682060 2.637705 3.728223 3.800576 21 O 3.134476 3.867130 3.933207 4.825522 4.577602 22 O 4.897261 5.792070 5.482777 6.019543 5.508648 23 O 2.285090 2.148368 2.628419 3.895875 4.167545 6 7 8 9 10 6 H 0.000000 7 H 2.598914 0.000000 8 H 2.512492 1.752808 0.000000 9 H 3.869682 3.057038 2.352508 0.000000 10 H 4.224387 2.309092 2.625878 1.789282 0.000000 11 H 2.474494 2.912716 4.026608 4.708221 4.331309 12 H 4.252787 3.820286 4.874450 4.285172 3.762777 13 C 3.729439 2.889269 3.363113 2.186925 1.984520 14 H 4.803198 3.758409 4.240063 2.641322 2.280788 15 C 4.126942 5.236003 4.678095 3.549093 4.875927 16 H 4.468313 5.992676 5.368399 4.512909 5.872187 17 C 2.735514 4.085024 3.372432 2.946505 4.232046 18 H 2.918853 4.622292 3.613402 3.581749 4.982975 19 C 4.972231 5.605403 4.787802 3.156442 4.729178 20 C 3.264291 3.756611 2.630022 1.778837 3.406512 21 O 4.623455 4.904702 3.805385 2.200200 3.962721 22 O 6.181946 6.779001 5.950987 4.158307 5.696274 23 O 3.103848 3.174519 1.669848 1.735381 3.088543 11 12 13 14 15 11 H 0.000000 12 H 2.533025 0.000000 13 C 3.314418 2.133113 0.000000 14 H 4.197348 2.416245 1.074427 0.000000 15 C 4.848601 4.411266 3.489653 3.957022 0.000000 16 H 5.325648 5.157718 4.476212 4.986561 1.071018 17 C 4.023859 4.296428 3.197690 3.997881 1.522441 18 H 4.692849 5.309148 4.200706 5.020553 2.180833 19 C 5.877588 5.180286 3.757915 3.991589 1.473108 20 C 4.726049 4.784414 3.056914 3.739324 2.403465 21 O 5.866735 5.432794 3.606980 3.942700 2.453162 22 O 6.998220 6.066251 4.736086 4.760731 2.380116 23 O 4.821148 5.216937 3.409203 4.158359 3.595745 16 17 18 19 20 16 H 0.000000 17 C 2.006840 0.000000 18 H 2.224535 1.077195 0.000000 19 C 2.173990 2.329089 2.788699 0.000000 20 C 3.128691 1.531723 1.882539 2.223258 0.000000 21 O 3.199203 2.417628 2.720652 1.431177 1.382958 22 O 2.774428 3.495979 3.836183 1.224782 3.381485 23 O 4.268185 2.465314 2.580993 3.396248 1.224613 21 22 23 21 O 0.000000 22 O 2.305200 0.000000 23 O 2.267808 4.495495 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 1.147739 0.571549 -1.262795 2 6 0 1.969602 1.100707 -0.061668 3 6 0 1.675072 0.159229 1.091719 4 6 0 2.403316 -1.064305 0.688984 5 6 0 1.938298 -1.680719 -0.460918 6 1 0 1.996611 0.519468 2.050251 7 1 0 3.027776 1.060963 -0.273073 8 1 0 1.678132 2.105140 0.127537 9 1 0 0.152735 1.039554 -1.311901 10 1 0 1.713822 0.807157 -2.154831 11 1 0 3.264130 -1.433487 1.212111 12 1 0 2.266281 -2.649053 -0.773567 13 6 0 1.167511 -0.897632 -1.298350 14 1 0 0.890362 -1.317767 -2.247596 15 6 0 -1.564882 -1.187478 0.852859 16 1 0 -2.029559 -1.401469 1.793796 17 6 0 -0.546918 -0.144813 1.293796 18 1 0 -0.922193 0.508942 2.063290 19 6 0 -2.372047 -0.435734 -0.123570 20 6 0 -0.690737 0.969440 0.252676 21 8 0 -1.869149 0.860498 -0.462899 22 8 0 -3.495112 -0.773515 -0.476728 23 8 0 0.014283 1.965403 0.149325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5080240 0.6748542 0.6052836 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4099528347 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.020785 0.019899 -0.000221 Ang= -3.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.299386214 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0017 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 0.028033120 -0.012990531 0.015256497 2 6 0.010815493 -0.013645811 0.012248538 3 6 -0.000389957 0.043794130 0.013960325 4 6 -0.034652635 -0.002568761 -0.024069170 5 6 0.002963826 -0.028298655 -0.001741195 6 1 -0.001693642 -0.000084089 -0.004776581 7 1 0.006711306 -0.001796671 0.006562692 8 1 0.019544593 0.007047469 0.001494666 9 1 0.043058702 -0.012781961 0.047005677 10 1 -0.000623119 -0.013371130 0.000735132 11 1 -0.011314451 0.010482453 -0.000028300 12 1 -0.003746779 0.002217243 0.000309376 13 6 0.016345160 0.012771949 0.041422389 14 1 -0.012697387 0.003742071 0.001276786 15 6 0.078087208 -0.005586410 -0.072540910 16 1 -0.022727044 0.001129543 0.032755219 17 6 0.001848473 -0.077364954 0.015878973 18 1 0.019440035 0.052100102 -0.007221795 19 6 -0.087785297 0.013063333 0.028966137 20 6 -0.000951660 -0.014752871 -0.076576627 21 8 0.023633865 0.033023859 0.028658475 22 8 0.045968305 -0.005278746 -0.013762172 23 8 -0.119868117 0.009148440 -0.045814134 ------------------------------------------------------------------- Cartesian Forces: Max 0.119868117 RMS 0.032394258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.092257872 RMS 0.022777604 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.32846 -0.01112 0.00222 0.00467 0.01120 Eigenvalues --- 0.01490 0.01617 0.01823 0.02320 0.02426 Eigenvalues --- 0.02837 0.03319 0.03564 0.03761 0.04215 Eigenvalues --- 0.04399 0.05008 0.05386 0.05605 0.05961 Eigenvalues --- 0.06187 0.06936 0.07161 0.07358 0.08067 Eigenvalues --- 0.08520 0.10151 0.10915 0.12158 0.12897 Eigenvalues --- 0.13044 0.13678 0.15718 0.16611 0.18024 Eigenvalues --- 0.18466 0.19473 0.21014 0.22564 0.23022 Eigenvalues --- 0.23970 0.24757 0.26023 0.28238 0.29363 Eigenvalues --- 0.32028 0.34226 0.36600 0.39086 0.39867 Eigenvalues --- 0.40261 0.40333 0.40554 0.40663 0.40733 Eigenvalues --- 0.40762 0.40839 0.41074 0.44333 0.52065 Eigenvalues --- 0.60720 0.65486 0.76556 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D46 D67 1 0.41896 -0.34585 0.31089 -0.28487 0.27753 A37 D64 R15 D68 R16 1 0.20066 0.19949 0.18448 0.16968 -0.16672 RFO step: Lambda0=7.067446835D-02 Lambda=-1.64391867D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04299381 RMS(Int)= 0.00144113 Iteration 2 RMS(Cart)= 0.00149878 RMS(Int)= 0.00065252 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00065252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92643 -0.01007 0.00000 0.00549 0.00445 2.93089 R2 2.07996 -0.00406 0.00000 -0.00298 -0.00298 2.07699 R3 2.04553 0.00869 0.00000 0.00456 0.00456 2.05008 R4 2.77741 0.02906 0.00000 0.01814 0.01810 2.79551 R5 2.86805 0.04350 0.00000 0.00321 0.00333 2.87138 R6 2.04056 0.00780 0.00000 0.00293 0.00293 2.04349 R7 2.00849 0.02588 0.00000 0.00103 0.00070 2.00919 R8 2.79627 -0.02096 0.00000 -0.08462 -0.08492 2.71135 R9 2.02822 0.00318 0.00000 0.00198 0.00198 2.03020 R10 2.61745 0.01519 0.00000 0.03916 0.03949 2.65693 R11 2.02735 0.00084 0.00000 0.00197 0.00197 2.02932 R12 2.02032 0.00039 0.00000 0.00053 0.00053 2.02086 R13 2.61072 -0.01758 0.00000 -0.04321 -0.04278 2.56794 R14 3.15556 0.04032 0.00000 0.06995 0.07005 3.22561 R15 3.36151 0.01004 0.00000 0.11244 0.11266 3.47417 R16 3.27939 0.07629 0.00000 0.05303 0.05338 3.33278 R17 2.03037 0.00139 0.00000 0.00104 0.00104 2.03142 R18 2.02393 0.00216 0.00000 0.00028 0.00028 2.02421 R19 2.87700 -0.03292 0.00000 -0.15604 -0.15567 2.72132 R20 2.78377 -0.00269 0.00000 -0.00953 -0.00933 2.77444 R21 2.03560 0.00943 0.00000 0.00079 0.00079 2.03640 R22 2.89454 -0.02851 0.00000 -0.02734 -0.02726 2.86727 R23 2.70453 0.00275 0.00000 -0.00837 -0.00863 2.69590 R24 2.31450 -0.04413 0.00000 -0.02463 -0.02463 2.28987 R25 2.61341 -0.01799 0.00000 0.00773 0.00734 2.62075 R26 2.31418 -0.06943 0.00000 -0.02367 -0.02365 2.29053 A1 1.94881 -0.00227 0.00000 0.00716 0.00688 1.95569 A2 1.86216 0.00396 0.00000 -0.00768 -0.00732 1.85484 A3 1.93178 0.00981 0.00000 0.00411 0.00328 1.93506 A4 1.92138 0.01025 0.00000 -0.00553 -0.00554 1.91583 A5 2.02208 -0.02436 0.00000 -0.00467 -0.00388 2.01820 A6 1.76258 0.00580 0.00000 0.00552 0.00551 1.76809 A7 1.84884 -0.00999 0.00000 0.02547 0.02475 1.87359 A8 1.93440 -0.01107 0.00000 -0.01387 -0.01382 1.92059 A9 1.89173 0.00788 0.00000 0.00170 0.00171 1.89344 A10 1.89244 0.01566 0.00000 0.00084 0.00116 1.89360 A11 1.97984 -0.00739 0.00000 -0.02450 -0.02393 1.95591 A12 1.91599 0.00389 0.00000 0.01015 0.01005 1.92603 A13 1.78297 0.01457 0.00000 0.04910 0.04707 1.83005 A14 1.99583 0.00324 0.00000 0.01432 0.01297 2.00881 A15 1.95321 0.00157 0.00000 0.01980 0.01922 1.97243 A16 2.01386 0.00706 0.00000 0.02199 0.02105 2.03491 A17 2.14924 -0.00503 0.00000 -0.00553 -0.00508 2.14416 A18 2.11888 -0.00212 0.00000 -0.01630 -0.01583 2.10306 A19 2.14465 -0.00035 0.00000 -0.02005 -0.02019 2.12446 A20 2.02449 0.00178 0.00000 0.01934 0.01882 2.04331 A21 2.10284 0.00062 0.00000 0.00594 0.00597 2.10881 A22 1.76857 -0.00140 0.00000 0.03188 0.03150 1.80007 A23 1.95266 -0.05101 0.00000 0.00781 0.00787 1.96053 A24 1.83528 0.01143 0.00000 0.02161 0.02126 1.85654 A25 2.16452 -0.00100 0.00000 -0.00094 -0.00198 2.16254 A26 1.99192 0.00285 0.00000 0.01106 0.01124 2.00316 A27 2.04632 0.00472 0.00000 0.00780 0.00764 2.05396 A28 1.74415 0.01709 0.00000 0.06485 0.06327 1.80742 A29 2.03372 0.00094 0.00000 0.01669 0.01406 2.04778 A30 1.78119 0.01865 0.00000 0.03080 0.03071 1.81191 A31 1.97099 0.01148 0.00000 0.03132 0.02806 1.99905 A32 1.81168 -0.00536 0.00000 0.04065 0.04075 1.85244 A33 1.58214 0.03432 0.00000 0.06546 0.06350 1.64564 A34 2.01176 -0.02651 0.00000 -0.04342 -0.04326 1.96850 A35 2.15653 0.03506 0.00000 0.04133 0.04126 2.19779 A36 2.09858 -0.00396 0.00000 0.00454 0.00444 2.10303 A37 2.19197 -0.05100 0.00000 0.03229 0.03171 2.22367 A38 1.52282 -0.00176 0.00000 -0.00696 -0.00659 1.51624 A39 1.95454 0.00924 0.00000 -0.04390 -0.04345 1.91109 A40 2.20798 -0.02464 0.00000 0.04771 0.04705 2.25503 A41 2.10709 0.01789 0.00000 -0.00540 -0.00523 2.10186 A42 1.82150 0.00495 0.00000 0.01892 0.01825 1.83975 A43 1.52494 -0.02947 0.00000 -0.03514 -0.03466 1.49028 A44 2.26894 -0.09226 0.00000 -0.01303 -0.01267 2.25627 D1 1.59422 -0.02092 0.00000 0.02819 0.02817 1.62239 D2 -2.63976 -0.01380 0.00000 0.03667 0.03648 -2.60328 D3 -0.53607 -0.01075 0.00000 0.04179 0.04149 -0.49458 D4 -2.58891 -0.00720 0.00000 0.02069 0.02070 -2.56821 D5 -0.53971 -0.00007 0.00000 0.02918 0.02901 -0.51070 D6 1.56397 0.00298 0.00000 0.03430 0.03402 1.59800 D7 -0.68613 0.00590 0.00000 0.02507 0.02485 -0.66128 D8 1.36308 0.01302 0.00000 0.03356 0.03316 1.39624 D9 -2.81642 0.01608 0.00000 0.03867 0.03817 -2.77825 D10 -0.87230 0.02828 0.00000 -0.00237 -0.00240 -0.87470 D11 -0.12988 -0.00018 0.00000 -0.02502 -0.02478 -0.15466 D12 -2.93729 0.01813 0.00000 0.00628 0.00601 -2.93128 D13 -2.19487 -0.01033 0.00000 -0.01637 -0.01637 -2.21124 D14 1.36057 0.01863 0.00000 0.00596 0.00521 1.36578 D15 2.10299 -0.00984 0.00000 -0.01669 -0.01717 2.08582 D16 -0.11685 0.01094 0.00000 0.03651 0.03611 -0.08074 D17 -2.82502 -0.00708 0.00000 -0.01143 -0.01190 -2.83693 D18 -2.35811 0.02624 0.00000 0.02669 0.02676 -2.33136 D19 1.21690 0.00821 0.00000 -0.02125 -0.02126 1.19564 D20 1.85033 0.02187 0.00000 0.03205 0.03175 1.88209 D21 -0.85784 0.00385 0.00000 -0.01589 -0.01626 -0.87410 D22 1.25690 -0.01372 0.00000 -0.06503 -0.06570 1.19120 D23 -2.91273 -0.00052 0.00000 -0.00110 -0.00097 -2.91370 D24 -0.82021 -0.00337 0.00000 -0.06295 -0.06356 -0.88378 D25 1.29335 0.00983 0.00000 0.00099 0.00117 1.29452 D26 -2.95337 -0.01473 0.00000 -0.06018 -0.06138 -3.01475 D27 -0.83980 -0.00152 0.00000 0.00376 0.00335 -0.83645 D28 0.85686 0.02234 0.00000 -0.02378 -0.02418 0.83268 D29 -1.19121 0.03398 0.00000 -0.04191 -0.04162 -1.23283 D30 2.97196 0.01605 0.00000 -0.03355 -0.03395 2.93801 D31 -1.12605 0.01710 0.00000 0.08314 0.08338 -1.04267 D32 1.96343 0.01511 0.00000 0.08613 0.08618 2.04961 D33 3.01436 0.00343 0.00000 0.02553 0.02506 3.03942 D34 -0.17935 0.00144 0.00000 0.02852 0.02787 -0.15148 D35 -2.96383 0.00031 0.00000 0.00133 0.00065 -2.96318 D36 0.33765 -0.01426 0.00000 -0.03654 -0.03685 0.30080 D37 0.22889 0.00237 0.00000 -0.00193 -0.00240 0.22648 D38 -2.75281 -0.01220 0.00000 -0.03979 -0.03990 -2.79271 D39 0.32659 0.00266 0.00000 -0.02403 -0.02439 0.30220 D40 3.02245 0.02072 0.00000 0.02591 0.02563 3.04808 D41 -2.65922 -0.01143 0.00000 -0.05832 -0.05894 -2.71816 D42 0.03665 0.00663 0.00000 -0.00838 -0.00893 0.02772 D43 -0.82176 -0.00004 0.00000 0.02037 0.02053 -0.80123 D44 0.27932 0.00168 0.00000 0.04544 0.04616 0.32548 D45 -0.55491 0.06709 0.00000 -0.03665 -0.03680 -0.59171 D46 -2.56640 0.07129 0.00000 0.01492 0.01514 -2.55126 D47 0.48591 0.00469 0.00000 -0.00038 -0.00050 0.48541 D48 -0.64546 0.02276 0.00000 0.05292 0.05239 -0.59306 D49 -2.33312 -0.01684 0.00000 -0.04856 -0.05015 -2.38327 D50 1.45007 0.03580 0.00000 0.10345 0.10480 1.55487 D51 -0.23759 -0.00381 0.00000 0.00197 0.00226 -0.23534 D52 2.01965 0.04234 0.00000 0.09325 0.09363 2.11328 D53 -0.92877 0.01648 0.00000 0.07910 0.07922 -0.84955 D54 0.14027 0.01075 0.00000 -0.00800 -0.00801 0.13226 D55 -2.80815 -0.01511 0.00000 -0.02215 -0.02241 -2.83057 D56 -1.50803 0.01869 0.00000 0.01681 0.01810 -1.48992 D57 0.29009 -0.00563 0.00000 -0.01027 -0.00995 0.28014 D58 -3.02828 0.01281 0.00000 -0.02245 -0.02245 -3.05072 D59 2.78848 -0.00195 0.00000 -0.03848 -0.03864 2.74984 D60 -1.69659 -0.02627 0.00000 -0.06556 -0.06670 -1.76329 D61 1.26823 -0.00783 0.00000 -0.07774 -0.07920 1.18904 D62 0.03459 -0.01405 0.00000 0.00585 0.00568 0.04028 D63 2.98994 0.01568 0.00000 0.02416 0.02403 3.01397 D64 2.02294 -0.04409 0.00000 0.03236 0.03218 2.05512 D65 -0.20262 0.01089 0.00000 0.01085 0.01046 -0.19215 D66 3.10416 -0.00150 0.00000 0.01580 0.01518 3.11933 D67 0.85028 -0.04421 0.00000 0.03454 0.03472 0.88500 D68 -2.48217 -0.02560 0.00000 0.01856 0.01841 -2.46375 Item Value Threshold Converged? Maximum Force 0.092258 0.000450 NO RMS Force 0.022778 0.000300 NO Maximum Displacement 0.177536 0.001800 NO RMS Displacement 0.042647 0.001200 NO Predicted change in Energy=-4.394407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094914 -1.415159 0.282968 2 6 0 -2.373239 -0.530675 -0.766960 3 6 0 -2.961350 0.866536 -0.663461 4 6 0 -2.523898 1.356165 0.612273 5 6 0 -2.919555 0.615584 1.740013 6 1 0 -2.713395 1.526496 -1.474122 7 1 0 -1.316940 -0.475771 -0.542083 8 1 0 -2.524851 -0.957604 -1.728822 9 1 0 -3.962848 -1.937227 -0.143816 10 1 0 -2.363054 -2.139152 0.625209 11 1 0 -1.888310 2.215035 0.719847 12 1 0 -2.780420 0.986393 2.733361 13 6 0 -3.352922 -0.654298 1.525109 14 1 0 -3.574090 -1.258928 2.385973 15 6 0 -6.448596 0.633675 0.228468 16 1 0 -7.111077 1.402874 -0.113364 17 6 0 -5.382872 0.651091 -0.739885 18 1 0 -5.693744 0.891848 -1.743202 19 6 0 -6.940690 -0.748834 0.183371 20 6 0 -5.080343 -0.800831 -1.060174 21 8 0 -6.126562 -1.599093 -0.622526 22 8 0 -8.009862 -1.136904 0.601228 23 8 0 -4.203601 -1.265180 -1.756510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550959 0.000000 3 C 2.473803 1.519470 0.000000 4 C 2.848638 2.342040 1.434782 0.000000 5 C 2.505524 2.810211 2.416901 1.405988 0.000000 6 H 3.447645 2.201758 1.074337 2.101896 3.347077 7 H 2.173557 1.081366 2.126172 2.478967 2.994560 8 H 2.140473 1.063218 2.157085 3.291543 3.829298 9 H 1.099095 2.212138 3.022270 3.672694 3.339778 10 H 1.084856 2.127307 3.324574 3.499041 3.023417 11 H 3.850332 3.159854 2.209843 1.073871 2.159270 12 H 3.445400 3.836605 3.403748 2.168305 1.069391 13 C 1.479322 2.495725 2.693716 2.358498 1.358893 14 H 2.162556 3.451577 3.767240 3.329809 2.087936 15 C 3.930379 4.353748 3.607027 4.009059 3.839170 16 H 4.922190 5.158770 4.220248 4.644453 4.650128 17 C 3.248133 3.233450 2.432288 3.240246 3.495581 18 H 4.022632 3.741975 2.938104 3.976403 4.461529 19 C 3.904344 4.670367 4.377406 4.911520 4.522643 20 C 2.474542 2.736306 2.725367 3.739669 3.810024 21 O 3.169328 3.905101 4.012427 4.820526 4.557552 22 O 4.933095 5.831892 5.576798 6.025887 5.502660 23 O 2.326187 2.206565 2.698546 3.912031 4.172735 6 7 8 9 10 6 H 0.000000 7 H 2.613017 0.000000 8 H 2.504231 1.760557 0.000000 9 H 3.915127 3.048819 2.353665 0.000000 10 H 4.238739 2.285555 2.638881 1.786480 0.000000 11 H 2.443021 3.026445 4.057931 4.721323 4.381014 12 H 4.242537 3.874046 4.873963 4.268938 3.793090 13 C 3.763010 2.906953 3.371315 2.191627 1.998613 14 H 4.837326 3.779097 4.257139 2.647840 2.311210 15 C 4.200913 5.306459 4.664646 3.595424 4.953547 16 H 4.605058 6.106155 5.405093 4.590049 5.969519 17 C 2.903713 4.223831 3.425519 3.011836 4.332232 18 H 3.059030 4.740199 3.669137 3.682079 5.088205 19 C 5.078822 5.676919 4.816606 3.222867 4.804472 20 C 3.345183 3.812779 2.646168 1.838452 3.466306 21 O 4.705766 4.939715 3.822004 2.241686 4.001562 22 O 6.281189 6.821983 5.962098 4.192127 5.735112 23 O 3.177091 3.229676 1.706918 1.763630 3.134329 11 12 13 14 15 11 H 0.000000 12 H 2.521836 0.000000 13 C 3.320633 2.116482 0.000000 14 H 4.205502 2.406669 1.074979 0.000000 15 C 4.851634 4.455828 3.594906 4.061965 0.000000 16 H 5.350807 5.199220 4.586969 5.083518 1.071167 17 C 4.097401 4.353001 3.309824 4.085444 1.440062 18 H 4.722156 5.341911 4.307189 5.115551 2.126955 19 C 5.882080 5.178928 3.831615 4.055323 1.468170 20 C 4.738459 4.782753 3.112740 3.788744 2.364429 21 O 5.857671 5.398461 3.632913 3.960037 2.411048 22 O 6.980183 6.033360 4.772165 4.782915 2.389864 23 O 4.858477 5.220532 3.444685 4.190046 3.547645 16 17 18 19 20 16 H 0.000000 17 C 1.986051 0.000000 18 H 2.219539 1.077614 0.000000 19 C 2.178746 2.288883 2.821063 0.000000 20 C 3.142713 1.517296 1.925604 2.238303 0.000000 21 O 3.200050 2.372799 2.765508 1.426609 1.386842 22 O 2.787279 3.449142 3.869960 1.211747 3.384565 23 O 4.274559 2.469069 2.621731 3.394319 1.212097 21 22 23 21 O 0.000000 22 O 2.293035 0.000000 23 O 2.257254 4.479174 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 1.193656 0.562200 -1.277377 2 6 0 2.009095 1.099483 -0.072444 3 6 0 1.758988 0.162919 1.097634 4 6 0 2.395176 -1.068194 0.725847 5 6 0 1.934837 -1.684090 -0.451252 6 1 0 2.083061 0.531206 2.053427 7 1 0 3.065329 1.084958 -0.303767 8 1 0 1.689598 2.092096 0.135098 9 1 0 0.199684 1.026660 -1.342989 10 1 0 1.769664 0.801180 -2.165080 11 1 0 3.213459 -1.490982 1.277990 12 1 0 2.232152 -2.675416 -0.720462 13 6 0 1.212382 -0.916666 -1.308987 14 1 0 0.930719 -1.350665 -2.251267 15 6 0 -1.609414 -1.113462 0.909590 16 1 0 -2.107876 -1.363531 1.824139 17 6 0 -0.647470 -0.119529 1.310261 18 1 0 -0.975435 0.523833 2.110121 19 6 0 -2.400610 -0.438023 -0.126418 20 6 0 -0.704282 0.971066 0.256905 21 8 0 -1.864425 0.832925 -0.490301 22 8 0 -3.492763 -0.781206 -0.523607 23 8 0 -0.012125 1.959086 0.138939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4960801 0.6594495 0.5978621 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.9408504841 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005893 0.004040 0.001601 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.346855289 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0015 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 0.023957314 -0.017342126 0.011927850 2 6 0.000127293 -0.017570557 0.009138964 3 6 0.038128798 0.043792504 0.025736956 4 6 -0.031810819 0.002648599 -0.037869333 5 6 0.004932832 -0.033763011 0.003441567 6 1 -0.002337012 -0.000815679 -0.005355684 7 1 0.003361329 -0.000764796 0.003123297 8 1 0.018514286 0.003738764 0.001025616 9 1 0.040768454 -0.009840306 0.043380982 10 1 -0.002105014 -0.010879797 -0.001410389 11 1 -0.016069752 0.012349475 0.000335647 12 1 -0.004990620 0.002960262 0.000432615 13 6 0.015646793 0.011684171 0.040190113 14 1 -0.010937142 0.002553023 0.000197379 15 6 0.062880319 0.004034093 -0.082346368 16 1 -0.018205580 0.002432188 0.035410128 17 6 -0.030272356 -0.065467650 0.008790406 18 1 0.025251701 0.053564063 -0.001978745 19 6 -0.061854043 -0.009231986 0.031399162 20 6 -0.000776345 -0.017213612 -0.060714067 21 8 0.014236421 0.028894538 0.028773503 22 8 0.032877009 -0.000456377 -0.011338642 23 8 -0.101323867 0.014694220 -0.042290954 ------------------------------------------------------------------- Cartesian Forces: Max 0.101323867 RMS 0.029776641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056673905 RMS 0.016627724 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.42036 -0.01938 0.00237 0.00732 0.01073 Eigenvalues --- 0.01579 0.01778 0.02199 0.02322 0.02381 Eigenvalues --- 0.02799 0.03334 0.03662 0.03768 0.04219 Eigenvalues --- 0.04468 0.05024 0.05364 0.05734 0.05940 Eigenvalues --- 0.06668 0.06886 0.07190 0.07696 0.08211 Eigenvalues --- 0.08867 0.09920 0.10825 0.12165 0.12796 Eigenvalues --- 0.13092 0.13707 0.15741 0.16655 0.17991 Eigenvalues --- 0.18730 0.19779 0.21022 0.22583 0.23172 Eigenvalues --- 0.23914 0.25145 0.26467 0.28292 0.29522 Eigenvalues --- 0.31930 0.34171 0.36547 0.39045 0.39882 Eigenvalues --- 0.40202 0.40328 0.40542 0.40660 0.40731 Eigenvalues --- 0.40759 0.40835 0.41067 0.44352 0.52182 Eigenvalues --- 0.60341 0.65510 0.76420 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 0.39224 -0.33516 0.29836 0.26829 -0.25786 R15 A37 D64 D68 R19 1 0.21678 0.19446 0.18109 0.17427 -0.15191 RFO step: Lambda0=5.287026936D-03 Lambda=-1.50615630D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.08987449 RMS(Int)= 0.00410942 Iteration 2 RMS(Cart)= 0.00466648 RMS(Int)= 0.00077683 Iteration 3 RMS(Cart)= 0.00002209 RMS(Int)= 0.00077655 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93089 -0.00287 0.00000 0.00338 0.00243 2.93331 R2 2.07699 0.00145 0.00000 -0.01546 -0.01554 2.06144 R3 2.05008 0.00540 0.00000 0.00000 0.00000 2.05008 R4 2.79551 0.02650 0.00000 0.05279 0.05270 2.84821 R5 2.87138 0.02991 0.00000 0.00597 0.00623 2.87761 R6 2.04349 0.00389 0.00000 -0.00439 -0.00439 2.03909 R7 2.00919 0.02367 0.00000 0.01710 0.01678 2.02597 R8 2.71135 -0.02981 0.00000 -0.08815 -0.08843 2.62292 R9 2.03020 0.00300 0.00000 0.00332 0.00332 2.03352 R10 2.65693 0.02532 0.00000 0.02328 0.02350 2.68044 R11 2.02932 0.00040 0.00000 -0.00084 -0.00084 2.02848 R12 2.02086 0.00078 0.00000 0.00209 0.00209 2.02294 R13 2.56794 -0.01209 0.00000 -0.01363 -0.01331 2.55462 R14 3.22561 0.04339 0.00000 0.08752 0.08775 3.31336 R15 3.47417 0.02383 0.00000 0.05962 0.05893 3.53310 R16 3.33278 0.05667 0.00000 0.09105 0.09214 3.42492 R17 2.03142 0.00097 0.00000 -0.00063 -0.00063 2.03078 R18 2.02421 0.00171 0.00000 0.00069 0.00069 2.02490 R19 2.72132 -0.03186 0.00000 -0.11198 -0.11173 2.60959 R20 2.77444 0.00491 0.00000 0.02240 0.02275 2.79719 R21 2.03640 0.00652 0.00000 -0.00301 -0.00301 2.03339 R22 2.86727 -0.01143 0.00000 0.00752 0.00740 2.87467 R23 2.69590 -0.00483 0.00000 -0.04065 -0.04072 2.65518 R24 2.28987 -0.03277 0.00000 -0.02436 -0.02436 2.26551 R25 2.62075 -0.00722 0.00000 0.02049 0.02008 2.64083 R26 2.29053 -0.04738 0.00000 -0.03804 -0.03785 2.25269 A1 1.95569 -0.00218 0.00000 0.01037 0.00999 1.96568 A2 1.85484 0.00336 0.00000 -0.00188 -0.00148 1.85337 A3 1.93506 0.00490 0.00000 0.00347 0.00263 1.93768 A4 1.91583 0.00382 0.00000 -0.01082 -0.01081 1.90502 A5 2.01820 -0.01392 0.00000 -0.01996 -0.01887 1.99932 A6 1.76809 0.00635 0.00000 0.02031 0.02003 1.78811 A7 1.87359 -0.00232 0.00000 0.01304 0.01269 1.88628 A8 1.92059 -0.00673 0.00000 -0.00385 -0.00396 1.91663 A9 1.89344 0.00181 0.00000 0.00611 0.00607 1.89951 A10 1.89360 0.00470 0.00000 -0.01739 -0.01701 1.87659 A11 1.95591 -0.00306 0.00000 -0.00557 -0.00559 1.95032 A12 1.92603 0.00517 0.00000 0.00778 0.00779 1.93382 A13 1.83005 0.01916 0.00000 0.07255 0.07105 1.90110 A14 2.00881 0.00309 0.00000 0.00598 0.00359 2.01240 A15 1.97243 0.00069 0.00000 0.01363 0.01226 1.98469 A16 2.03491 0.00281 0.00000 0.00293 0.00199 2.03690 A17 2.14416 -0.00256 0.00000 -0.00135 -0.00094 2.14322 A18 2.10306 -0.00035 0.00000 -0.00093 -0.00050 2.10256 A19 2.12446 -0.00287 0.00000 -0.01671 -0.01704 2.10742 A20 2.04331 0.00500 0.00000 0.02392 0.02320 2.06651 A21 2.10881 -0.00066 0.00000 -0.00133 -0.00161 2.10720 A22 1.80007 0.00656 0.00000 0.02493 0.02447 1.82455 A23 1.96053 -0.01643 0.00000 -0.01978 -0.01895 1.94158 A24 1.85654 0.01537 0.00000 0.02170 0.02102 1.87755 A25 2.16254 -0.00202 0.00000 -0.01440 -0.01517 2.14737 A26 2.00316 0.00318 0.00000 0.00540 0.00588 2.00904 A27 2.05396 0.00432 0.00000 0.01067 0.01089 2.06485 A28 1.80742 0.01653 0.00000 0.06766 0.06532 1.87275 A29 2.04778 0.00105 0.00000 0.01161 0.00690 2.05468 A30 1.81191 0.01886 0.00000 0.05103 0.05035 1.86225 A31 1.99905 0.00973 0.00000 0.05092 0.04924 2.04830 A32 1.85244 -0.00480 0.00000 -0.01356 -0.01302 1.83941 A33 1.64564 0.03361 0.00000 0.08775 0.08673 1.73236 A34 1.96850 -0.02313 0.00000 -0.04243 -0.04158 1.92692 A35 2.19779 0.02418 0.00000 0.01818 0.01752 2.21531 A36 2.10303 0.00192 0.00000 0.02898 0.02839 2.13142 A37 2.22367 -0.03137 0.00000 -0.03567 -0.03628 2.18739 A38 1.51624 -0.00095 0.00000 -0.04157 -0.04311 1.47312 A39 1.91109 0.00115 0.00000 -0.01108 -0.01231 1.89878 A40 2.25503 -0.01118 0.00000 0.01739 0.01748 2.27251 A41 2.10186 0.01224 0.00000 0.00382 0.00328 2.10514 A42 1.83975 0.00856 0.00000 0.01166 0.01206 1.85181 A43 1.49028 -0.02542 0.00000 -0.04315 -0.04235 1.44793 A44 2.25627 -0.05016 0.00000 -0.06226 -0.06224 2.19403 D1 1.62239 -0.00720 0.00000 0.04524 0.04498 1.66738 D2 -2.60328 -0.00660 0.00000 0.02986 0.02975 -2.57353 D3 -0.49458 -0.00322 0.00000 0.04087 0.04070 -0.45389 D4 -2.56821 -0.00165 0.00000 0.03675 0.03651 -2.53170 D5 -0.51070 -0.00105 0.00000 0.02137 0.02128 -0.48941 D6 1.59800 0.00233 0.00000 0.03238 0.03223 1.63023 D7 -0.66128 0.00957 0.00000 0.06085 0.06019 -0.60109 D8 1.39624 0.01017 0.00000 0.04547 0.04495 1.44119 D9 -2.77825 0.01356 0.00000 0.05648 0.05590 -2.72235 D10 -0.87470 0.01966 0.00000 -0.00690 -0.00643 -0.88113 D11 -0.15466 -0.00007 0.00000 -0.02956 -0.02961 -0.18427 D12 -2.93128 0.01436 0.00000 -0.00398 -0.00371 -2.93499 D13 -2.21124 -0.00538 0.00000 -0.02664 -0.02689 -2.23813 D14 1.36578 0.01214 0.00000 -0.01018 -0.01036 1.35542 D15 2.08582 -0.00760 0.00000 -0.03284 -0.03353 2.05228 D16 -0.08074 0.01041 0.00000 -0.00903 -0.00960 -0.09033 D17 -2.83693 -0.00658 0.00000 -0.01666 -0.01704 -2.85396 D18 -2.33136 0.02118 0.00000 -0.00938 -0.00960 -2.34096 D19 1.19564 0.00419 0.00000 -0.01701 -0.01704 1.17860 D20 1.88209 0.01920 0.00000 0.00019 -0.00018 1.88191 D21 -0.87410 0.00220 0.00000 -0.00744 -0.00762 -0.88172 D22 1.19120 -0.01540 0.00000 -0.06021 -0.06123 1.12997 D23 -2.91370 0.00195 0.00000 0.01588 0.01587 -2.89783 D24 -0.88378 -0.00869 0.00000 -0.05346 -0.05425 -0.93803 D25 1.29452 0.00867 0.00000 0.02264 0.02285 1.31736 D26 -3.01475 -0.01645 0.00000 -0.04767 -0.04894 -3.06369 D27 -0.83645 0.00091 0.00000 0.02843 0.02816 -0.80830 D28 0.83268 0.01084 0.00000 -0.01839 -0.01861 0.81407 D29 -1.23283 0.01438 0.00000 -0.03505 -0.03482 -1.26765 D30 2.93801 0.00686 0.00000 -0.01455 -0.01482 2.92318 D31 -1.04267 0.02251 0.00000 0.07429 0.07445 -0.96822 D32 2.04961 0.02020 0.00000 0.08923 0.08952 2.13914 D33 3.03942 0.00439 0.00000 0.00588 0.00492 3.04434 D34 -0.15148 0.00208 0.00000 0.02082 0.01999 -0.13149 D35 -2.96318 -0.00183 0.00000 -0.00772 -0.00802 -2.97120 D36 0.30080 -0.01540 0.00000 -0.06190 -0.06189 0.23892 D37 0.22648 0.00049 0.00000 -0.02227 -0.02270 0.20378 D38 -2.79271 -0.01308 0.00000 -0.07645 -0.07657 -2.86928 D39 0.30220 -0.00106 0.00000 0.01817 0.01808 0.32028 D40 3.04808 0.01610 0.00000 0.02472 0.02449 3.07257 D41 -2.71816 -0.01434 0.00000 -0.03433 -0.03463 -2.75279 D42 0.02772 0.00283 0.00000 -0.02777 -0.02822 -0.00050 D43 -0.80123 0.00323 0.00000 0.02049 0.02022 -0.78101 D44 0.32548 0.00221 0.00000 0.01213 0.01281 0.33829 D45 -0.59171 0.03431 0.00000 0.00966 0.01051 -0.58119 D46 -2.55126 0.04157 0.00000 0.06639 0.06584 -2.48542 D47 0.48541 0.00017 0.00000 0.00684 0.00704 0.49245 D48 -0.59306 0.02158 0.00000 0.03421 0.03303 -0.56003 D49 -2.38327 -0.01903 0.00000 -0.08145 -0.08418 -2.46745 D50 1.55487 0.03865 0.00000 0.10057 0.10210 1.65697 D51 -0.23534 -0.00196 0.00000 -0.01508 -0.01511 -0.25044 D52 2.11328 0.03867 0.00000 0.13187 0.13164 2.24492 D53 -0.84955 0.02013 0.00000 0.09945 0.09964 -0.74990 D54 0.13226 0.00520 0.00000 0.00880 0.00853 0.14079 D55 -2.83057 -0.01334 0.00000 -0.02362 -0.02347 -2.85404 D56 -1.48992 0.01257 0.00000 0.09687 0.09647 -1.39346 D57 0.28014 -0.00392 0.00000 0.01249 0.01237 0.29251 D58 -3.05072 0.01132 0.00000 0.07473 0.07492 -2.97580 D59 2.74984 -0.00891 0.00000 0.01383 0.01307 2.76291 D60 -1.76329 -0.02539 0.00000 -0.07055 -0.07102 -1.83430 D61 1.18904 -0.01016 0.00000 -0.00831 -0.00847 1.18057 D62 0.04028 -0.00603 0.00000 0.00569 0.00647 0.04674 D63 3.01397 0.01414 0.00000 0.03544 0.03589 3.04986 D64 2.05512 -0.02851 0.00000 -0.06758 -0.06711 1.98802 D65 -0.19215 0.00558 0.00000 -0.00956 -0.00985 -0.20200 D66 3.11933 -0.00527 0.00000 -0.06734 -0.06735 3.05198 D67 0.88500 -0.01774 0.00000 -0.00702 -0.00735 0.87765 D68 -2.46375 -0.00245 0.00000 0.05997 0.06034 -2.40342 Item Value Threshold Converged? Maximum Force 0.056674 0.000450 NO RMS Force 0.016628 0.000300 NO Maximum Displacement 0.354576 0.001800 NO RMS Displacement 0.090527 0.001200 NO Predicted change in Energy=-6.798129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114891 -1.438925 0.262471 2 6 0 -2.366499 -0.555392 -0.771325 3 6 0 -2.915338 0.861218 -0.667356 4 6 0 -2.605174 1.373381 0.584843 5 6 0 -3.032494 0.617496 1.706435 6 1 0 -2.653858 1.516528 -1.479865 7 1 0 -1.316372 -0.515707 -0.526402 8 1 0 -2.513857 -0.967614 -1.749973 9 1 0 -3.959291 -1.973134 -0.175256 10 1 0 -2.389251 -2.158138 0.627285 11 1 0 -2.043039 2.277776 0.720192 12 1 0 -2.968054 1.021776 2.695558 13 6 0 -3.446959 -0.653415 1.505202 14 1 0 -3.708953 -1.245797 2.362700 15 6 0 -6.277008 0.608214 0.226816 16 1 0 -6.956559 1.418835 0.055704 17 6 0 -5.335923 0.641073 -0.783266 18 1 0 -5.657088 0.995878 -1.747005 19 6 0 -6.832517 -0.763664 0.246120 20 6 0 -5.069879 -0.814873 -1.134716 21 8 0 -6.104739 -1.599064 -0.617968 22 8 0 -7.845509 -1.123170 0.777027 23 8 0 -4.233879 -1.297240 -1.834328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552242 0.000000 3 C 2.488987 1.522766 0.000000 4 C 2.876248 2.369878 1.387989 0.000000 5 C 2.514098 2.821083 2.389144 1.418426 0.000000 6 H 3.461646 2.208496 1.076093 2.070237 3.332287 7 H 2.170098 1.079041 2.114824 2.542544 3.035586 8 H 2.152512 1.072098 2.162839 3.307561 3.837748 9 H 1.090869 2.214108 3.060318 3.689247 3.333328 10 H 1.084854 2.127304 3.327066 3.538368 3.046714 11 H 3.895156 3.218087 2.166295 1.073427 2.169845 12 H 3.463600 3.855983 3.367157 2.170352 1.070495 13 C 1.507208 2.521820 2.701248 2.379825 1.351847 14 H 2.191157 3.478642 3.774993 3.352491 2.088095 15 C 3.767099 4.200279 3.487747 3.767762 3.565983 16 H 4.792490 5.064602 4.143092 4.383675 4.331899 17 C 3.217599 3.201429 2.433337 3.140857 3.391895 18 H 4.053274 3.766479 2.949740 3.859301 4.354069 19 C 3.778491 4.585182 4.338084 4.748908 4.298872 20 C 2.482651 2.740009 2.769432 3.717541 3.778195 21 O 3.120898 3.884225 4.028362 4.746486 4.444623 22 O 4.768985 5.721828 5.507324 5.807823 5.201811 23 O 2.380920 2.273197 2.785555 3.954401 4.200779 6 7 8 9 10 6 H 0.000000 7 H 2.613032 0.000000 8 H 2.502702 1.770683 0.000000 9 H 3.947644 3.038490 2.362219 0.000000 10 H 4.244204 2.275884 2.661622 1.772942 0.000000 11 H 2.406834 3.144135 4.105598 4.748061 4.450374 12 H 4.216356 3.933566 4.891494 4.265397 3.837267 13 C 3.774691 2.947166 3.400818 2.197290 2.038057 14 H 4.848605 3.821569 4.291820 2.651964 2.363397 15 C 4.106703 5.141833 4.533457 3.492396 4.788291 16 H 4.569546 5.991078 5.356604 4.532374 5.829386 17 C 2.906053 4.190574 3.389167 3.016433 4.302106 18 H 3.059711 4.755689 3.706104 3.764033 5.124825 19 C 5.063546 5.575494 4.762017 3.145760 4.672522 20 C 3.375161 3.814232 2.633461 1.869636 3.477755 21 O 4.728463 4.910245 3.817668 2.222356 3.958291 22 O 6.246184 6.685625 5.902240 4.090474 5.555568 23 O 3.246444 3.291400 1.753352 1.812388 3.194267 11 12 13 14 15 11 H 0.000000 12 H 2.516994 0.000000 13 C 3.343518 2.110110 0.000000 14 H 4.229499 2.408653 1.074644 0.000000 15 C 4.577920 4.149084 3.351889 3.820244 0.000000 16 H 5.032097 4.799443 4.325802 4.792644 1.071530 17 C 3.972690 4.225394 3.237433 4.013030 1.380937 18 H 4.559789 5.193067 4.264000 5.070504 2.104888 19 C 5.693348 4.911377 3.613786 3.803816 1.480207 20 C 4.708176 4.739404 3.103081 3.777531 2.310001 21 O 5.772172 5.261848 3.530707 3.840438 2.369686 22 O 6.725944 5.663137 4.483096 4.431760 2.400129 23 O 4.909796 5.244046 3.490876 4.230040 3.471807 16 17 18 19 20 16 H 0.000000 17 C 1.983745 0.000000 18 H 2.262140 1.076024 0.000000 19 C 2.194299 2.296240 2.906918 0.000000 20 C 3.156915 1.521209 1.999633 2.239693 0.000000 21 O 3.207358 2.374156 2.865108 1.405063 1.397469 22 O 2.787890 3.441670 3.956045 1.198857 3.384366 23 O 4.285122 2.465013 2.700285 3.371333 1.192070 21 22 23 21 O 0.000000 22 O 2.280958 0.000000 23 O 2.251832 4.460196 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 1.121286 0.520352 -1.328977 2 6 0 2.009630 1.072660 -0.182130 3 6 0 1.824746 0.174115 1.033293 4 6 0 2.309928 -1.091707 0.735289 5 6 0 1.767856 -1.728772 -0.410241 6 1 0 2.196844 0.572904 1.960917 7 1 0 3.048911 1.022654 -0.468001 8 1 0 1.719677 2.084044 0.023836 9 1 0 0.152628 1.018719 -1.386668 10 1 0 1.668697 0.698936 -2.248411 11 1 0 3.079672 -1.569722 1.310825 12 1 0 1.976036 -2.758974 -0.613474 13 6 0 1.049545 -0.984367 -1.280518 14 1 0 0.694331 -1.453171 -2.179909 15 6 0 -1.450961 -1.020625 0.951367 16 1 0 -1.922210 -1.401512 1.835123 17 6 0 -0.580073 -0.024658 1.347080 18 1 0 -0.852581 0.556004 2.211024 19 6 0 -2.319617 -0.435264 -0.094484 20 6 0 -0.690813 1.055325 0.281506 21 8 0 -1.857975 0.841417 -0.456665 22 8 0 -3.362370 -0.872720 -0.492676 23 8 0 -0.031052 2.032274 0.104545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4490606 0.7003088 0.6235477 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.5532191093 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.016942 -0.011810 0.003954 Ang= 2.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.408814123 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0013 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 0.020613265 -0.011639589 0.019294679 2 6 -0.010760607 -0.016753233 0.003864466 3 6 0.046493805 0.037095683 0.009266780 4 6 -0.023323958 0.001256225 -0.021380652 5 6 0.006330030 -0.028913142 0.006431761 6 1 -0.003371026 -0.002340855 -0.005748955 7 1 0.003305269 0.000057823 0.001731231 8 1 0.016753263 0.004073024 0.006570921 9 1 0.033670137 -0.009081475 0.037137830 10 1 -0.002505754 -0.008375048 -0.000034888 11 1 -0.017737299 0.011345458 -0.000156524 12 1 -0.005057575 0.002384566 0.000058235 13 6 0.017353112 0.006895858 0.026208990 14 1 -0.009816898 0.001892635 -0.000838234 15 6 0.020243722 0.011142793 -0.065529674 16 1 -0.010639204 0.000774537 0.035823740 17 6 -0.025948580 -0.064651584 -0.005951996 18 1 0.028241610 0.045684100 0.002317060 19 6 -0.031270907 0.000756831 0.032251592 20 6 -0.015291498 -0.004517085 -0.041779708 21 8 0.016413293 0.021034989 0.019438151 22 8 0.014305567 -0.004123732 -0.007630117 23 8 -0.067999766 0.006001220 -0.051344688 ------------------------------------------------------------------- Cartesian Forces: Max 0.067999766 RMS 0.023548530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046333619 RMS 0.012374756 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.42121 -0.00584 0.00615 0.00850 0.01093 Eigenvalues --- 0.01563 0.01776 0.02177 0.02322 0.02521 Eigenvalues --- 0.02946 0.03487 0.03710 0.03778 0.04320 Eigenvalues --- 0.04644 0.05005 0.05337 0.05746 0.05940 Eigenvalues --- 0.06611 0.06872 0.07175 0.07957 0.08211 Eigenvalues --- 0.08749 0.09789 0.10790 0.12221 0.12724 Eigenvalues --- 0.13063 0.14534 0.15836 0.17238 0.18630 Eigenvalues --- 0.18878 0.19882 0.21516 0.22955 0.23693 Eigenvalues --- 0.23979 0.25512 0.26458 0.28377 0.29484 Eigenvalues --- 0.32015 0.34430 0.36486 0.39023 0.39887 Eigenvalues --- 0.40224 0.40331 0.40549 0.40665 0.40740 Eigenvalues --- 0.40770 0.40839 0.41068 0.44869 0.52706 Eigenvalues --- 0.60328 0.65831 0.76566 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.38157 0.34046 -0.28671 -0.26298 0.24522 R15 A37 D68 D64 R19 1 -0.22335 -0.18857 -0.18271 -0.17519 0.16615 RFO step: Lambda0=1.705604236D-04 Lambda=-1.05035143D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.10830337 RMS(Int)= 0.00450409 Iteration 2 RMS(Cart)= 0.00697010 RMS(Int)= 0.00081486 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00081441 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93331 -0.00011 0.00000 0.00009 -0.00101 2.93230 R2 2.06144 0.00630 0.00000 0.00050 0.00004 2.06148 R3 2.05008 0.00386 0.00000 0.00458 0.00458 2.05466 R4 2.84821 0.01365 0.00000 0.02519 0.02507 2.87328 R5 2.87761 0.01984 0.00000 -0.00226 -0.00240 2.87521 R6 2.03909 0.00361 0.00000 -0.00040 -0.00040 2.03869 R7 2.02597 0.01562 0.00000 0.00868 0.00850 2.03447 R8 2.62292 -0.01323 0.00000 -0.01521 -0.01518 2.60774 R9 2.03352 0.00210 0.00000 0.00023 0.00023 2.03376 R10 2.68044 0.02226 0.00000 0.01502 0.01544 2.69588 R11 2.02848 0.00025 0.00000 -0.00127 -0.00127 2.02722 R12 2.02294 0.00065 0.00000 0.00161 0.00161 2.02455 R13 2.55462 -0.00961 0.00000 -0.00202 -0.00169 2.55293 R14 3.31336 0.03815 0.00000 0.09887 0.09961 3.41297 R15 3.53310 0.02746 0.00000 0.12095 0.11998 3.65308 R16 3.42492 0.04633 0.00000 0.11542 0.11566 3.54058 R17 2.03078 0.00068 0.00000 -0.00058 -0.00058 2.03020 R18 2.02490 0.00161 0.00000 -0.00126 -0.00126 2.02364 R19 2.60959 -0.00614 0.00000 0.03529 0.03549 2.64508 R20 2.79719 0.00065 0.00000 -0.00712 -0.00708 2.79011 R21 2.03339 0.00456 0.00000 -0.00168 -0.00168 2.03171 R22 2.87467 -0.00800 0.00000 -0.01136 -0.01122 2.86345 R23 2.65518 0.00230 0.00000 -0.02210 -0.02231 2.63287 R24 2.26551 -0.01423 0.00000 -0.00278 -0.00278 2.26273 R25 2.64083 -0.00561 0.00000 0.00154 0.00135 2.64218 R26 2.25269 -0.01729 0.00000 0.00550 0.00700 2.25968 A1 1.96568 -0.00359 0.00000 0.01994 0.01874 1.98442 A2 1.85337 0.00349 0.00000 -0.00428 -0.00345 1.84992 A3 1.93768 0.00376 0.00000 0.01243 0.01148 1.94917 A4 1.90502 0.00216 0.00000 -0.01753 -0.01759 1.88743 A5 1.99932 -0.00784 0.00000 -0.00421 -0.00298 1.99635 A6 1.78811 0.00363 0.00000 -0.01073 -0.01106 1.77705 A7 1.88628 0.00069 0.00000 0.01697 0.01647 1.90274 A8 1.91663 -0.00541 0.00000 -0.00236 -0.00217 1.91446 A9 1.89951 0.00112 0.00000 0.00232 0.00181 1.90132 A10 1.87659 0.00160 0.00000 -0.02082 -0.02061 1.85598 A11 1.95032 -0.00250 0.00000 -0.00150 -0.00126 1.94907 A12 1.93382 0.00429 0.00000 0.00550 0.00578 1.93960 A13 1.90110 0.01378 0.00000 0.06023 0.05777 1.95886 A14 2.01240 0.00273 0.00000 0.01673 0.01363 2.02602 A15 1.98469 0.00343 0.00000 0.02599 0.02357 2.00826 A16 2.03690 0.00125 0.00000 -0.00136 -0.00212 2.03478 A17 2.14322 -0.00097 0.00000 -0.00083 -0.00072 2.14250 A18 2.10256 -0.00032 0.00000 0.00323 0.00335 2.10590 A19 2.10742 -0.00188 0.00000 -0.00749 -0.00777 2.09964 A20 2.06651 0.00334 0.00000 0.01576 0.01516 2.08167 A21 2.10720 -0.00080 0.00000 -0.00516 -0.00545 2.10174 A22 1.82455 0.00936 0.00000 0.02953 0.02820 1.85275 A23 1.94158 -0.00292 0.00000 -0.08319 -0.08258 1.85900 A24 1.87755 0.01398 0.00000 0.00056 -0.00129 1.87626 A25 2.14737 0.00124 0.00000 -0.00639 -0.00730 2.14007 A26 2.00904 0.00147 0.00000 -0.00227 -0.00192 2.00711 A27 2.06485 0.00209 0.00000 0.00825 0.00870 2.07355 A28 1.87275 0.01856 0.00000 0.05939 0.05736 1.93010 A29 2.05468 0.00006 0.00000 0.02405 0.02108 2.07576 A30 1.86225 0.00898 0.00000 0.02107 0.02016 1.88242 A31 2.04830 0.00715 0.00000 0.04617 0.04472 2.09302 A32 1.83941 0.00013 0.00000 -0.02690 -0.02635 1.81306 A33 1.73236 0.02644 0.00000 0.09045 0.08937 1.82173 A34 1.92692 -0.01604 0.00000 -0.02497 -0.02477 1.90215 A35 2.21531 0.01762 0.00000 0.01673 0.01636 2.23167 A36 2.13142 0.00026 0.00000 0.01275 0.01239 2.14381 A37 2.18739 -0.02206 0.00000 -0.01482 -0.01537 2.17202 A38 1.47312 0.00019 0.00000 -0.04546 -0.04562 1.42750 A39 1.89878 -0.00397 0.00000 -0.00177 -0.00223 1.89655 A40 2.27251 -0.00351 0.00000 0.01865 0.01874 2.29125 A41 2.10514 0.00882 0.00000 -0.01105 -0.01194 2.09320 A42 1.85181 0.01168 0.00000 0.02451 0.02473 1.87654 A43 1.44793 -0.02058 0.00000 -0.05069 -0.04954 1.39839 A44 2.19403 -0.03234 0.00000 -0.09784 -0.09805 2.09598 D1 1.66738 -0.00347 0.00000 0.09365 0.09398 1.76136 D2 -2.57353 -0.00414 0.00000 0.07712 0.07744 -2.49609 D3 -0.45389 -0.00152 0.00000 0.08389 0.08436 -0.36953 D4 -2.53170 -0.00063 0.00000 0.08078 0.08080 -2.45090 D5 -0.48941 -0.00130 0.00000 0.06425 0.06426 -0.42516 D6 1.63023 0.00133 0.00000 0.07102 0.07117 1.70140 D7 -0.60109 0.00713 0.00000 0.07172 0.07130 -0.52979 D8 1.44119 0.00646 0.00000 0.05520 0.05476 1.49595 D9 -2.72235 0.00909 0.00000 0.06196 0.06168 -2.66068 D10 -0.88113 0.01128 0.00000 -0.05601 -0.05402 -0.93515 D11 -0.18427 0.00121 0.00000 -0.08150 -0.08249 -0.26676 D12 -2.93499 0.00772 0.00000 -0.05141 -0.04946 -2.98444 D13 -2.23813 -0.00235 0.00000 -0.07691 -0.07793 -2.31605 D14 1.35542 0.00637 0.00000 -0.02407 -0.02282 1.33260 D15 2.05228 -0.00370 0.00000 -0.04956 -0.05129 2.00099 D16 -0.09033 0.00779 0.00000 -0.03414 -0.03464 -0.12498 D17 -2.85396 -0.00670 0.00000 -0.03479 -0.03511 -2.88908 D18 -2.34096 0.01620 0.00000 -0.06954 -0.06907 -2.41002 D19 1.17860 0.00171 0.00000 -0.07019 -0.06954 1.10906 D20 1.88191 0.01516 0.00000 -0.03952 -0.03971 1.84220 D21 -0.88172 0.00067 0.00000 -0.04017 -0.04018 -0.92190 D22 1.12997 -0.01677 0.00000 -0.07978 -0.08056 1.04941 D23 -2.89783 0.00249 0.00000 0.02360 0.02389 -2.87393 D24 -0.93803 -0.01163 0.00000 -0.07480 -0.07544 -1.01346 D25 1.31736 0.00764 0.00000 0.02858 0.02901 1.34638 D26 -3.06369 -0.01646 0.00000 -0.06686 -0.06832 -3.13200 D27 -0.80830 0.00280 0.00000 0.03652 0.03614 -0.77216 D28 0.81407 0.00651 0.00000 -0.02028 -0.02056 0.79352 D29 -1.26765 0.00647 0.00000 -0.04191 -0.04144 -1.30909 D30 2.92318 0.00321 0.00000 -0.01827 -0.01844 2.90475 D31 -0.96822 0.02230 0.00000 0.07690 0.07740 -0.89082 D32 2.13914 0.02111 0.00000 0.11159 0.11236 2.25149 D33 3.04434 0.00388 0.00000 -0.01916 -0.02019 3.02415 D34 -0.13149 0.00269 0.00000 0.01553 0.01477 -0.11672 D35 -2.97120 -0.00189 0.00000 -0.00697 -0.00662 -2.97783 D36 0.23892 -0.01288 0.00000 -0.05836 -0.05801 0.18090 D37 0.20378 -0.00072 0.00000 -0.04072 -0.04072 0.16306 D38 -2.86928 -0.01171 0.00000 -0.09211 -0.09211 -2.96140 D39 0.32028 -0.00262 0.00000 0.02567 0.02603 0.34632 D40 3.07257 0.01217 0.00000 0.02408 0.02421 3.09678 D41 -2.75279 -0.01357 0.00000 -0.02562 -0.02533 -2.77812 D42 -0.00050 0.00122 0.00000 -0.02721 -0.02715 -0.02765 D43 -0.78101 0.00404 0.00000 -0.00354 -0.00371 -0.78472 D44 0.33829 0.00028 0.00000 0.01793 0.01882 0.35711 D45 -0.58119 0.01936 0.00000 0.07231 0.07281 -0.50838 D46 -2.48542 0.02725 0.00000 0.10915 0.10875 -2.37667 D47 0.49245 -0.00277 0.00000 0.04741 0.04720 0.53965 D48 -0.56003 0.01842 0.00000 0.01318 0.01268 -0.54735 D49 -2.46745 -0.01733 0.00000 -0.10177 -0.10334 -2.57078 D50 1.65697 0.03535 0.00000 0.09158 0.09251 1.74948 D51 -0.25044 -0.00039 0.00000 -0.02337 -0.02350 -0.27395 D52 2.24492 0.03309 0.00000 0.12510 0.12525 2.37017 D53 -0.74990 0.01955 0.00000 0.09010 0.09028 -0.65963 D54 0.14079 0.00171 0.00000 0.01501 0.01490 0.15569 D55 -2.85404 -0.01183 0.00000 -0.01998 -0.02007 -2.87411 D56 -1.39346 0.00823 0.00000 0.08749 0.08698 -1.30647 D57 0.29251 -0.00388 0.00000 0.02089 0.02075 0.31326 D58 -2.97580 0.00924 0.00000 0.07415 0.07454 -2.90126 D59 2.76291 -0.01091 0.00000 0.00804 0.00726 2.77018 D60 -1.83430 -0.02303 0.00000 -0.05856 -0.05897 -1.89328 D61 1.18057 -0.00991 0.00000 -0.00531 -0.00518 1.17539 D62 0.04674 -0.00308 0.00000 0.00218 0.00247 0.04921 D63 3.04986 0.01151 0.00000 0.03581 0.03593 3.08579 D64 1.98802 -0.02025 0.00000 -0.05127 -0.05142 1.93659 D65 -0.20200 0.00363 0.00000 -0.01948 -0.01996 -0.22196 D66 3.05198 -0.00707 0.00000 -0.06917 -0.06913 2.98286 D67 0.87765 -0.00870 0.00000 -0.01358 -0.01297 0.86468 D68 -2.40342 0.00484 0.00000 0.04594 0.04676 -2.35666 Item Value Threshold Converged? Maximum Force 0.046334 0.000450 NO RMS Force 0.012375 0.000300 NO Maximum Displacement 0.452566 0.001800 NO RMS Displacement 0.111452 0.001200 NO Predicted change in Energy=-4.848881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140819 -1.456706 0.235440 2 6 0 -2.366591 -0.578632 -0.783064 3 6 0 -2.876688 0.851970 -0.692873 4 6 0 -2.698695 1.391506 0.564705 5 6 0 -3.177000 0.618855 1.664440 6 1 0 -2.611572 1.501206 -1.509236 7 1 0 -1.322172 -0.545942 -0.514755 8 1 0 -2.501171 -0.987265 -1.769962 9 1 0 -3.935032 -2.053695 -0.214971 10 1 0 -2.407726 -2.136169 0.663312 11 1 0 -2.227941 2.341633 0.727364 12 1 0 -3.207542 1.040735 2.648750 13 6 0 -3.571674 -0.655913 1.454022 14 1 0 -3.891127 -1.244299 2.294232 15 6 0 -6.100886 0.592475 0.267820 16 1 0 -6.746629 1.446656 0.279595 17 6 0 -5.250570 0.633587 -0.843252 18 1 0 -5.583934 1.091605 -1.757037 19 6 0 -6.698952 -0.755979 0.330508 20 6 0 -5.052701 -0.824820 -1.203739 21 8 0 -6.066373 -1.576147 -0.601334 22 8 0 -7.649527 -1.109522 0.967022 23 8 0 -4.261811 -1.359099 -1.924092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551706 0.000000 3 C 2.502301 1.521498 0.000000 4 C 2.901068 2.410025 1.379958 0.000000 5 C 2.520180 2.842713 2.387772 1.426598 0.000000 6 H 3.474657 2.216545 1.076217 2.078667 3.342226 7 H 2.167893 1.078828 2.098190 2.610317 3.089666 8 H 2.156655 1.076597 2.164236 3.338898 3.851167 9 H 1.090889 2.226779 3.129116 3.742436 3.354001 10 H 1.087277 2.125939 3.314836 3.541028 3.030545 11 H 3.937349 3.290679 2.158018 1.072758 2.178712 12 H 3.473576 3.886759 3.363263 2.173754 1.071345 13 C 1.520476 2.542194 2.714014 2.396852 1.350954 14 H 2.201523 3.498153 3.787641 3.370553 2.092358 15 C 3.600304 4.052259 3.374273 3.507349 3.240425 16 H 4.629614 4.941232 4.034327 4.058338 3.917308 17 C 3.159739 3.128967 2.388645 3.011454 3.253987 18 H 4.053722 3.753614 2.918742 3.715513 4.209909 19 C 3.627722 4.476700 4.271125 4.546273 4.009200 20 C 2.475037 2.729974 2.794215 3.685219 3.718724 21 O 3.045214 3.836203 4.009766 4.637658 4.277879 22 O 4.580851 5.590533 5.420581 5.561271 4.845325 23 O 2.435103 2.345832 2.885011 4.025329 4.238712 6 7 8 9 10 6 H 0.000000 7 H 2.615790 0.000000 8 H 2.504527 1.777737 0.000000 9 H 4.007991 3.031539 2.368803 0.000000 10 H 4.241700 2.257232 2.692497 1.763759 0.000000 11 H 2.419890 3.271295 4.170475 4.808436 4.481868 12 H 4.225643 4.009979 4.912918 4.278508 3.830716 13 C 3.788912 2.991394 3.413187 2.207115 2.042340 14 H 4.862245 3.870096 4.302990 2.636881 2.378195 15 C 4.019830 4.974387 4.427876 3.453437 4.608833 16 H 4.505729 5.833196 5.305523 4.516872 5.640032 17 C 2.856679 4.114792 3.323425 3.057263 4.245356 18 H 3.010668 4.731537 3.718239 3.871661 5.134678 19 C 5.018587 5.446866 4.699663 3.101752 4.519989 20 C 3.385681 3.803856 2.618645 1.933127 3.493052 21 O 4.714875 4.855540 3.797782 2.218095 3.911350 22 O 6.191022 6.522937 5.831947 4.010741 5.350020 23 O 3.328174 3.359901 1.806065 1.873592 3.276604 11 12 13 14 15 11 H 0.000000 12 H 2.518666 0.000000 13 C 3.364362 2.106794 0.000000 14 H 4.252079 2.411297 1.074338 0.000000 15 C 4.274393 3.773752 3.059814 3.516122 0.000000 16 H 4.628177 4.278178 3.985024 4.410657 1.070864 17 C 3.810583 4.066179 3.123935 3.901069 1.399716 18 H 4.358613 5.006075 4.172998 4.973411 2.148584 19 C 5.453680 4.559865 3.324479 3.461003 1.476462 20 C 4.662065 4.661178 3.047239 3.709584 2.296280 21 O 5.643404 5.058066 3.360780 3.636773 2.336566 22 O 6.431291 5.213736 4.131805 3.988134 2.404988 23 O 4.986208 5.270822 3.518865 4.236135 3.463425 16 17 18 19 20 16 H 0.000000 17 C 2.039622 0.000000 18 H 2.371875 1.075135 0.000000 19 C 2.203739 2.325169 3.002444 0.000000 20 C 3.198324 1.515273 2.064227 2.251399 0.000000 21 O 3.221199 2.367907 2.947083 1.393255 1.398184 22 O 2.796753 3.474264 4.065972 1.197387 3.396582 23 O 4.347738 2.473188 2.789600 3.374408 1.195771 21 22 23 21 O 0.000000 22 O 2.276808 0.000000 23 O 2.247943 4.460656 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 1.033989 0.484876 -1.370365 2 6 0 2.011862 1.016750 -0.289316 3 6 0 1.890194 0.153074 0.957366 4 6 0 2.199180 -1.168730 0.709085 5 6 0 1.534260 -1.783630 -0.393168 6 1 0 2.316553 0.559549 1.858054 7 1 0 3.028378 0.909955 -0.634511 8 1 0 1.778143 2.047306 -0.083427 9 1 0 0.113124 1.064042 -1.451685 10 1 0 1.564706 0.558194 -2.316481 11 1 0 2.899947 -1.722501 1.303285 12 1 0 1.611955 -2.840583 -0.549996 13 6 0 0.822850 -1.015826 -1.247247 14 1 0 0.359746 -1.480472 -2.098035 15 6 0 -1.293125 -0.965932 0.962419 16 1 0 -1.695165 -1.491025 1.804671 17 6 0 -0.458706 0.075673 1.384333 18 1 0 -0.659719 0.581889 2.311293 19 6 0 -2.220708 -0.421467 -0.049059 20 6 0 -0.645164 1.142730 0.324769 21 8 0 -1.820441 0.870821 -0.382133 22 8 0 -3.231922 -0.913994 -0.459670 23 8 0 -0.018319 2.131739 0.082294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3989584 0.7559300 0.6544749 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6647016623 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.48D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.008932 -0.016653 0.011075 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.454428230 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0016 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 0.018665258 -0.011188078 0.024111355 2 6 -0.013148423 -0.011294524 0.000919605 3 6 0.035415900 0.031949160 0.007339945 4 6 -0.018785385 -0.009367054 -0.011199690 5 6 0.009720795 -0.015374907 0.002531246 6 1 -0.002411204 -0.002884404 -0.004371226 7 1 0.003169118 -0.000582259 0.000458181 8 1 0.013896795 0.004132036 0.008312229 9 1 0.027855327 -0.003401937 0.030089781 10 1 -0.002446184 -0.006738813 -0.000441121 11 1 -0.016435948 0.008420937 -0.001389363 12 1 -0.003774281 0.001821733 -0.000560354 13 6 0.014350986 0.003867955 0.016746616 14 1 -0.008995594 0.001977450 -0.001401758 15 6 0.017504254 0.015794525 -0.072325254 16 1 -0.002779192 -0.001400198 0.030999021 17 6 -0.035682048 -0.055400098 0.013381703 18 1 0.026915461 0.034642625 0.004990322 19 6 -0.017302045 0.007379402 0.029469133 20 6 -0.014720921 -0.008633880 -0.042565753 21 8 0.017335641 0.009871215 0.011996445 22 8 0.009221262 -0.004352421 -0.007627150 23 8 -0.057569575 0.010761534 -0.039463914 ------------------------------------------------------------------- Cartesian Forces: Max 0.072325254 RMS 0.020799341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040194929 RMS 0.010258279 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.41910 -0.00081 0.00578 0.00948 0.01201 Eigenvalues --- 0.01674 0.01810 0.02270 0.02317 0.02750 Eigenvalues --- 0.02918 0.03394 0.03746 0.03893 0.04332 Eigenvalues --- 0.04564 0.04980 0.05390 0.05730 0.06099 Eigenvalues --- 0.06809 0.06891 0.07147 0.07865 0.08229 Eigenvalues --- 0.08646 0.09795 0.10740 0.12212 0.12659 Eigenvalues --- 0.13015 0.14464 0.15988 0.17204 0.18595 Eigenvalues --- 0.18835 0.19916 0.21486 0.22929 0.23710 Eigenvalues --- 0.24222 0.25706 0.26396 0.28350 0.29403 Eigenvalues --- 0.31999 0.34390 0.36400 0.38966 0.39891 Eigenvalues --- 0.40248 0.40350 0.40546 0.40662 0.40738 Eigenvalues --- 0.40768 0.40836 0.41060 0.44853 0.52733 Eigenvalues --- 0.60306 0.65824 0.76600 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.38520 0.34854 -0.28445 -0.25850 0.24274 R15 A37 D64 D68 R19 1 -0.22506 -0.18750 -0.17932 -0.17869 0.16798 RFO step: Lambda0=1.658997789D-04 Lambda=-8.54902140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.08956751 RMS(Int)= 0.00365933 Iteration 2 RMS(Cart)= 0.00423328 RMS(Int)= 0.00085717 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00085705 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93230 -0.00069 0.00000 0.00344 0.00216 2.93446 R2 2.06148 0.00470 0.00000 -0.00332 -0.00392 2.05756 R3 2.05466 0.00239 0.00000 0.00420 0.00420 2.05886 R4 2.87328 0.00727 0.00000 0.01499 0.01476 2.88804 R5 2.87521 0.01449 0.00000 0.00548 0.00549 2.88071 R6 2.03869 0.00316 0.00000 0.00167 0.00167 2.04036 R7 2.03447 0.00979 0.00000 0.01009 0.00991 2.04439 R8 2.60774 -0.00985 0.00000 -0.00267 -0.00248 2.60526 R9 2.03376 0.00098 0.00000 -0.00081 -0.00081 2.03295 R10 2.69588 0.00833 0.00000 0.00402 0.00435 2.70023 R11 2.02722 0.00004 0.00000 -0.00049 -0.00049 2.02673 R12 2.02455 0.00031 0.00000 0.00046 0.00046 2.02501 R13 2.55293 -0.00695 0.00000 0.00310 0.00320 2.55614 R14 3.41297 0.02984 0.00000 0.09000 0.09082 3.50379 R15 3.65308 0.02080 0.00000 0.12418 0.12359 3.77668 R16 3.54058 0.04019 0.00000 0.14293 0.14358 3.68415 R17 2.03020 0.00050 0.00000 0.00027 0.00027 2.03048 R18 2.02364 0.00090 0.00000 -0.00076 -0.00076 2.02288 R19 2.64508 -0.02572 0.00000 -0.10520 -0.10483 2.54025 R20 2.79011 -0.00037 0.00000 -0.00311 -0.00269 2.78742 R21 2.03171 0.00217 0.00000 -0.00238 -0.00238 2.02933 R22 2.86345 -0.00650 0.00000 0.00213 0.00224 2.86569 R23 2.63287 0.00558 0.00000 0.01837 0.01809 2.65096 R24 2.26273 -0.01009 0.00000 -0.00645 -0.00645 2.25628 R25 2.64218 -0.00707 0.00000 -0.01828 -0.01892 2.62327 R26 2.25968 -0.02068 0.00000 -0.01467 -0.01407 2.24561 A1 1.98442 -0.00509 0.00000 0.00647 0.00484 1.98926 A2 1.84992 0.00442 0.00000 0.00150 0.00226 1.85218 A3 1.94917 0.00219 0.00000 0.01692 0.01648 1.96565 A4 1.88743 0.00173 0.00000 -0.00567 -0.00564 1.88179 A5 1.99635 -0.00369 0.00000 0.00121 0.00242 1.99876 A6 1.77705 0.00206 0.00000 -0.02529 -0.02548 1.75157 A7 1.90274 -0.00063 0.00000 -0.00044 -0.00075 1.90199 A8 1.91446 -0.00427 0.00000 -0.00190 -0.00155 1.91291 A9 1.90132 0.00210 0.00000 0.00193 0.00088 1.90220 A10 1.85598 0.00263 0.00000 -0.00240 -0.00235 1.85363 A11 1.94907 -0.00232 0.00000 0.00303 0.00370 1.95277 A12 1.93960 0.00231 0.00000 -0.00039 -0.00008 1.93952 A13 1.95886 0.00760 0.00000 0.03063 0.02938 1.98824 A14 2.02602 0.00110 0.00000 0.01498 0.01372 2.03974 A15 2.00826 0.00368 0.00000 0.01728 0.01599 2.02424 A16 2.03478 0.00381 0.00000 0.00826 0.00814 2.04292 A17 2.14250 -0.00204 0.00000 -0.00928 -0.00929 2.13322 A18 2.10590 -0.00177 0.00000 0.00101 0.00101 2.10691 A19 2.09964 -0.00067 0.00000 0.00561 0.00564 2.10528 A20 2.08167 0.00059 0.00000 -0.00584 -0.00616 2.07551 A21 2.10174 0.00023 0.00000 0.00060 0.00063 2.10237 A22 1.85275 0.00858 0.00000 0.02514 0.02432 1.87707 A23 1.85900 0.00071 0.00000 -0.06140 -0.06054 1.79846 A24 1.87626 0.01230 0.00000 -0.00304 -0.00546 1.87080 A25 2.14007 0.00173 0.00000 -0.00595 -0.00697 2.13310 A26 2.00711 0.00095 0.00000 -0.00514 -0.00463 2.00249 A27 2.07355 0.00116 0.00000 0.00820 0.00858 2.08214 A28 1.93010 0.01500 0.00000 0.08537 0.08358 2.01368 A29 2.07576 -0.00082 0.00000 -0.00245 -0.00777 2.06799 A30 1.88242 0.00638 0.00000 0.02677 0.02582 1.90824 A31 2.09302 0.00331 0.00000 0.01920 0.01607 2.10909 A32 1.81306 0.00498 0.00000 0.01039 0.01090 1.82396 A33 1.82173 0.01862 0.00000 0.06538 0.06460 1.88633 A34 1.90215 -0.00992 0.00000 -0.02470 -0.02393 1.87822 A35 2.23167 0.01365 0.00000 0.03110 0.03061 2.26228 A36 2.14381 -0.00259 0.00000 -0.00392 -0.00450 2.13931 A37 2.17202 -0.02146 0.00000 -0.04340 -0.04354 2.12847 A38 1.42750 0.00014 0.00000 -0.00620 -0.00716 1.42034 A39 1.89655 -0.00259 0.00000 -0.00749 -0.00770 1.88885 A40 2.29125 -0.00480 0.00000 -0.01807 -0.01856 2.27269 A41 2.09320 0.00810 0.00000 0.02837 0.02818 2.12138 A42 1.87654 0.00239 0.00000 -0.00364 -0.00379 1.87275 A43 1.39839 -0.01712 0.00000 -0.05841 -0.05757 1.34082 A44 2.09598 -0.02565 0.00000 -0.05546 -0.05513 2.04085 D1 1.76136 -0.00338 0.00000 0.09251 0.09280 1.85415 D2 -2.49609 -0.00296 0.00000 0.08832 0.08869 -2.40740 D3 -0.36953 -0.00145 0.00000 0.08786 0.08817 -0.28136 D4 -2.45090 -0.00123 0.00000 0.09018 0.09009 -2.36081 D5 -0.42516 -0.00081 0.00000 0.08599 0.08598 -0.33918 D6 1.70140 0.00070 0.00000 0.08554 0.08546 1.78686 D7 -0.52979 0.00450 0.00000 0.06909 0.06890 -0.46089 D8 1.49595 0.00492 0.00000 0.06490 0.06479 1.56075 D9 -2.66068 0.00643 0.00000 0.06445 0.06427 -2.59640 D10 -0.93515 0.01200 0.00000 -0.06032 -0.05984 -0.99498 D11 -0.26676 0.00107 0.00000 -0.09882 -0.09891 -0.36567 D12 -2.98444 0.00839 0.00000 -0.06228 -0.06177 -3.04622 D13 -2.31605 -0.00254 0.00000 -0.10078 -0.10085 -2.41690 D14 1.33260 0.00678 0.00000 -0.02838 -0.02848 1.30412 D15 2.00099 -0.00415 0.00000 -0.06689 -0.06756 1.93343 D16 -0.12498 0.00494 0.00000 -0.06269 -0.06328 -0.18826 D17 -2.88908 -0.00643 0.00000 -0.05612 -0.05664 -2.94572 D18 -2.41002 0.01356 0.00000 -0.08905 -0.08860 -2.49863 D19 1.10906 0.00219 0.00000 -0.08247 -0.08196 1.02710 D20 1.84220 0.01193 0.00000 -0.06744 -0.06772 1.77448 D21 -0.92190 0.00056 0.00000 -0.06086 -0.06108 -0.98298 D22 1.04941 -0.01337 0.00000 -0.05780 -0.05771 0.99170 D23 -2.87393 0.00191 0.00000 0.01890 0.01951 -2.85442 D24 -1.01346 -0.00946 0.00000 -0.05402 -0.05422 -1.06768 D25 1.34638 0.00582 0.00000 0.02268 0.02301 1.36939 D26 -3.13200 -0.01263 0.00000 -0.05376 -0.05476 3.09642 D27 -0.77216 0.00265 0.00000 0.02294 0.02246 -0.74970 D28 0.79352 0.00578 0.00000 -0.00138 -0.00137 0.79214 D29 -1.30909 0.00664 0.00000 -0.00403 -0.00337 -1.31246 D30 2.90475 0.00331 0.00000 -0.00273 -0.00278 2.90197 D31 -0.89082 0.01620 0.00000 0.03247 0.03298 -0.85784 D32 2.25149 0.01710 0.00000 0.04919 0.04961 2.30110 D33 3.02415 0.00233 0.00000 -0.04223 -0.04238 2.98177 D34 -0.11672 0.00323 0.00000 -0.02551 -0.02575 -0.14247 D35 -2.97783 -0.00011 0.00000 -0.01188 -0.01186 -2.98969 D36 0.18090 -0.00964 0.00000 -0.03664 -0.03645 0.14446 D37 0.16306 -0.00099 0.00000 -0.02823 -0.02823 0.13483 D38 -2.96140 -0.01052 0.00000 -0.05299 -0.05281 -3.01421 D39 0.34632 -0.00055 0.00000 0.04646 0.04630 0.39262 D40 3.09678 0.01119 0.00000 0.03678 0.03648 3.13326 D41 -2.77812 -0.01009 0.00000 0.02163 0.02171 -2.75641 D42 -0.02765 0.00166 0.00000 0.01194 0.01189 -0.01577 D43 -0.78472 0.00342 0.00000 -0.02180 -0.02190 -0.80662 D44 0.35711 0.00045 0.00000 -0.02973 -0.02855 0.32856 D45 -0.50838 0.01717 0.00000 0.08322 0.08339 -0.42499 D46 -2.37667 0.02150 0.00000 0.09906 0.09895 -2.27772 D47 0.53965 -0.00231 0.00000 0.06836 0.06779 0.60744 D48 -0.54735 0.01476 0.00000 0.01892 0.01698 -0.53038 D49 -2.57078 -0.01469 0.00000 -0.08333 -0.08642 -2.65720 D50 1.74948 0.03018 0.00000 0.10205 0.10322 1.85270 D51 -0.27395 0.00072 0.00000 -0.00021 -0.00017 -0.27412 D52 2.37017 0.02742 0.00000 0.14378 0.14258 2.51275 D53 -0.65963 0.01645 0.00000 0.11983 0.11888 -0.54075 D54 0.15569 0.00107 0.00000 0.00088 0.00085 0.15653 D55 -2.87411 -0.00990 0.00000 -0.02307 -0.02286 -2.89697 D56 -1.30647 0.00585 0.00000 0.02645 0.02686 -1.27962 D57 0.31326 -0.00377 0.00000 -0.00282 -0.00271 0.31054 D58 -2.90126 0.00833 0.00000 0.04541 0.04514 -2.85612 D59 2.77018 -0.00968 0.00000 -0.03320 -0.03387 2.73631 D60 -1.89328 -0.01930 0.00000 -0.06246 -0.06344 -1.95671 D61 1.17539 -0.00719 0.00000 -0.01423 -0.01559 1.15980 D62 0.04921 -0.00299 0.00000 0.00057 0.00061 0.04982 D63 3.08579 0.00860 0.00000 0.02587 0.02511 3.11091 D64 1.93659 -0.01735 0.00000 -0.04132 -0.04155 1.89504 D65 -0.22196 0.00541 0.00000 0.00685 0.00681 -0.21515 D66 2.98286 -0.00451 0.00000 -0.03290 -0.03395 2.94891 D67 0.86468 -0.00855 0.00000 -0.00140 -0.00180 0.86288 D68 -2.35666 0.00424 0.00000 0.04984 0.05000 -2.30666 Item Value Threshold Converged? Maximum Force 0.040195 0.000450 NO RMS Force 0.010258 0.000300 NO Maximum Displacement 0.430882 0.001800 NO RMS Displacement 0.090771 0.001200 NO Predicted change in Energy=-3.732697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152364 -1.462052 0.219981 2 6 0 -2.371510 -0.585860 -0.796824 3 6 0 -2.876815 0.849430 -0.705078 4 6 0 -2.781911 1.395807 0.557114 5 6 0 -3.292560 0.618387 1.641832 6 1 0 -2.630647 1.504702 -1.521988 7 1 0 -1.327641 -0.555918 -0.522564 8 1 0 -2.502356 -0.996804 -1.788988 9 1 0 -3.886301 -2.123340 -0.237788 10 1 0 -2.408591 -2.083266 0.717884 11 1 0 -2.360760 2.366936 0.729725 12 1 0 -3.376019 1.039717 2.623577 13 6 0 -3.677784 -0.656995 1.408036 14 1 0 -4.055443 -1.249582 2.220885 15 6 0 -5.936243 0.584166 0.254133 16 1 0 -6.518616 1.465274 0.428419 17 6 0 -5.191110 0.598080 -0.864603 18 1 0 -5.510217 1.145108 -1.731860 19 6 0 -6.591884 -0.730361 0.387882 20 6 0 -5.059459 -0.862277 -1.251468 21 8 0 -6.047071 -1.577761 -0.588346 22 8 0 -7.490202 -1.064188 1.100030 23 8 0 -4.301625 -1.393162 -1.997097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552848 0.000000 3 C 2.504917 1.524404 0.000000 4 C 2.901422 2.434867 1.378645 0.000000 5 C 2.523795 2.871513 2.394621 1.428900 0.000000 6 H 3.479694 2.227883 1.075789 2.087440 3.351632 7 H 2.168425 1.079712 2.099584 2.662674 3.150318 8 H 2.162156 1.081843 2.173399 3.362578 3.873472 9 H 1.088814 2.229565 3.174080 3.773054 3.376769 10 H 1.089501 2.130244 3.293138 3.502736 2.988982 11 H 3.943048 3.324075 2.151231 1.072500 2.181195 12 H 3.476513 3.917994 3.371254 2.179457 1.071591 13 C 1.528286 2.563751 2.715901 2.395965 1.352649 14 H 2.205519 3.518910 3.788968 3.374626 2.099192 15 C 3.455164 3.896254 3.217228 3.271142 2.985957 16 H 4.465908 4.786111 3.863521 3.739566 3.549229 17 C 3.094665 3.058832 2.333364 2.908932 3.144379 18 H 4.020751 3.704326 2.841921 3.570141 4.071515 19 C 3.520491 4.385883 4.182349 4.366363 3.778499 20 C 2.482318 2.740106 2.827087 3.682001 3.699389 21 O 3.007675 3.812753 3.994423 4.562396 4.169424 22 O 4.444054 5.479768 5.310715 5.339881 4.554647 23 O 2.498195 2.411998 2.954423 4.075766 4.278591 6 7 8 9 10 6 H 0.000000 7 H 2.634925 0.000000 8 H 2.518984 1.782741 0.000000 9 H 4.048274 3.014075 2.364446 0.000000 10 H 4.235546 2.244984 2.733787 1.760267 0.000000 11 H 2.426211 3.343447 4.204606 4.840035 4.450475 12 H 4.237629 4.079228 4.937755 4.295663 3.784257 13 C 3.788729 3.043124 3.423165 2.214132 2.030125 14 H 4.860579 3.930469 4.307558 2.614792 2.380371 15 C 3.863801 4.810641 4.297137 3.431448 4.446863 16 H 4.349936 5.651177 5.206637 4.500118 5.437668 17 C 2.794654 4.046615 3.259991 3.082458 4.175678 18 H 2.909515 4.674380 3.693004 3.943616 5.103306 19 C 4.933002 5.345241 4.640473 3.106772 4.408990 20 C 3.402190 3.814659 2.616448 1.998530 3.520832 21 O 4.695234 4.829235 3.787355 2.255986 3.898757 22 O 6.090110 6.392832 5.764509 3.987438 5.196857 23 O 3.378684 3.423420 1.854124 1.949569 3.380967 11 12 13 14 15 11 H 0.000000 12 H 2.525656 0.000000 13 C 3.367316 2.108893 0.000000 14 H 4.263182 2.421707 1.074482 0.000000 15 C 4.023498 3.518030 2.823581 3.281487 0.000000 16 H 4.265155 3.856907 3.678859 4.080515 1.070460 17 C 3.698867 3.956892 3.005038 3.771449 1.344242 18 H 4.179874 4.851364 4.057626 4.845112 2.107207 19 C 5.254762 4.298057 3.088378 3.172227 1.475038 20 C 4.651443 4.633305 3.004018 3.635284 2.264461 21 O 5.557593 4.929721 3.232162 3.459200 2.322926 22 O 6.182307 4.865605 3.846454 3.617769 2.418140 23 O 5.033970 5.303420 3.539215 4.227599 3.413186 16 17 18 19 20 16 H 0.000000 17 C 2.046021 0.000000 18 H 2.405448 1.073874 0.000000 19 C 2.197231 2.301226 3.029966 0.000000 20 C 3.220039 1.516456 2.112713 2.247931 0.000000 21 O 3.242874 2.354415 3.001642 1.402829 1.388174 22 O 2.791634 3.450904 4.101333 1.193972 3.388040 23 O 4.355323 2.457391 2.823803 3.372346 1.188324 21 22 23 21 O 0.000000 22 O 2.279692 0.000000 23 O 2.250609 4.457291 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 0.979581 0.458684 -1.396452 2 6 0 2.010023 0.975317 -0.355963 3 6 0 1.913391 0.121730 0.903346 4 6 0 2.103999 -1.225513 0.681387 5 6 0 1.357561 -1.820970 -0.381636 6 1 0 2.361616 0.520261 1.796424 7 1 0 3.010536 0.837124 -0.737611 8 1 0 1.811210 2.018982 -0.151952 9 1 0 0.111498 1.104614 -1.517791 10 1 0 1.504696 0.423211 -2.350396 11 1 0 2.767549 -1.815901 1.282552 12 1 0 1.353672 -2.883942 -0.517220 13 6 0 0.647737 -1.021474 -1.210258 14 1 0 0.090450 -1.462123 -2.016342 15 6 0 -1.137447 -0.897079 0.973834 16 1 0 -1.463015 -1.551571 1.755838 17 6 0 -0.373169 0.136067 1.368133 18 1 0 -0.495808 0.571389 2.342125 19 6 0 -2.132439 -0.422406 -0.006173 20 6 0 -0.630785 1.215335 0.334472 21 8 0 -1.801941 0.899314 -0.340474 22 8 0 -3.115320 -0.962500 -0.415822 23 8 0 -0.018128 2.203165 0.087576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3712352 0.8080111 0.6808208 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0148320929 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.005622 -0.013034 0.007375 Ang= 1.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.488361282 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0015 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 0.017572171 -0.009564448 0.025569866 2 6 -0.015228001 -0.007846315 -0.001281214 3 6 0.028540255 0.026783738 0.009459549 4 6 -0.011384394 -0.013466045 -0.006074687 5 6 0.014181626 -0.009387385 -0.002999579 6 1 -0.000354545 -0.003120670 -0.003337862 7 1 0.002153888 -0.000180874 -0.000546657 8 1 0.011588784 0.005200641 0.010395557 9 1 0.021366873 0.000210013 0.023595046 10 1 -0.002257106 -0.006347238 -0.002269852 11 1 -0.016099474 0.007467342 -0.001728107 12 1 -0.003655156 0.002100160 -0.001089120 13 6 0.010608314 0.003134485 0.013257580 14 1 -0.007474527 0.002006670 -0.001558493 15 6 -0.022059257 0.010465255 -0.021179904 16 1 0.002851025 -0.002321082 0.025039896 17 6 -0.011853659 -0.041819657 -0.027124307 18 1 0.028604186 0.026043971 0.003820991 19 6 -0.006068465 0.002535084 0.023051054 20 6 -0.017643157 0.005321925 -0.031538617 21 8 0.012050124 0.006232905 0.011913306 22 8 0.004445345 -0.003010155 -0.005554640 23 8 -0.039884851 -0.000438318 -0.039819806 ------------------------------------------------------------------- Cartesian Forces: Max 0.041819657 RMS 0.015680617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032046175 RMS 0.008122211 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.41830 -0.00858 0.00647 0.00955 0.01156 Eigenvalues --- 0.01652 0.01817 0.02197 0.02325 0.02716 Eigenvalues --- 0.02918 0.03435 0.03761 0.03816 0.04332 Eigenvalues --- 0.04698 0.04954 0.05414 0.05778 0.06057 Eigenvalues --- 0.06616 0.06827 0.07164 0.07913 0.08188 Eigenvalues --- 0.08260 0.09587 0.10693 0.12111 0.12601 Eigenvalues --- 0.12891 0.14417 0.16020 0.17671 0.18525 Eigenvalues --- 0.19286 0.20499 0.21595 0.23021 0.23682 Eigenvalues --- 0.24343 0.26310 0.26751 0.28881 0.29592 Eigenvalues --- 0.31961 0.34258 0.36272 0.38929 0.39893 Eigenvalues --- 0.40262 0.40445 0.40545 0.40677 0.40760 Eigenvalues --- 0.40778 0.40848 0.41059 0.44736 0.53354 Eigenvalues --- 0.60333 0.65849 0.76372 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.37827 0.35021 -0.27184 -0.25725 0.24060 R15 A37 D68 D64 R19 1 -0.23149 -0.19017 -0.18307 -0.18229 0.16883 RFO step: Lambda0=7.460288141D-07 Lambda=-7.15159293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.06826112 RMS(Int)= 0.00259671 Iteration 2 RMS(Cart)= 0.00311841 RMS(Int)= 0.00055195 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00055190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93446 -0.00001 0.00000 -0.00251 -0.00397 2.93049 R2 2.05756 0.00754 0.00000 -0.00940 -0.00991 2.04765 R3 2.05886 0.00104 0.00000 0.00117 0.00117 2.06003 R4 2.88804 0.00459 0.00000 0.00527 0.00503 2.89307 R5 2.88071 0.00850 0.00000 -0.00193 -0.00185 2.87886 R6 2.04036 0.00194 0.00000 0.00138 0.00138 2.04174 R7 2.04439 0.00591 0.00000 -0.00133 -0.00167 2.04271 R8 2.60526 -0.01009 0.00000 -0.02132 -0.02116 2.58410 R9 2.03295 0.00055 0.00000 -0.00106 -0.00106 2.03188 R10 2.70023 -0.00020 0.00000 -0.00864 -0.00837 2.69186 R11 2.02673 0.00016 0.00000 0.00031 0.00031 2.02704 R12 2.02501 0.00011 0.00000 -0.00032 -0.00032 2.02469 R13 2.55614 -0.00444 0.00000 0.00534 0.00541 2.56154 R14 3.50379 0.02457 0.00000 0.07237 0.07298 3.57677 R15 3.77668 0.01987 0.00000 0.12079 0.12024 3.89691 R16 3.68415 0.03205 0.00000 0.15362 0.15461 3.83876 R17 2.03048 0.00034 0.00000 -0.00065 -0.00065 2.02982 R18 2.02288 0.00062 0.00000 -0.00386 -0.00386 2.01902 R19 2.54025 0.02385 0.00000 0.11268 0.11295 2.65319 R20 2.78742 -0.00242 0.00000 -0.01528 -0.01545 2.77197 R21 2.02933 0.00168 0.00000 -0.00424 -0.00424 2.02508 R22 2.86569 -0.00691 0.00000 -0.00977 -0.00943 2.85625 R23 2.65096 0.00265 0.00000 -0.00171 -0.00210 2.64886 R24 2.25628 -0.00582 0.00000 -0.00068 -0.00068 2.25560 R25 2.62327 0.00079 0.00000 -0.00175 -0.00181 2.62146 R26 2.24561 -0.00666 0.00000 -0.00360 -0.00300 2.24260 A1 1.98926 -0.00655 0.00000 -0.01369 -0.01480 1.97445 A2 1.85218 0.00479 0.00000 0.01112 0.01161 1.86379 A3 1.96565 -0.00105 0.00000 0.01227 0.01195 1.97760 A4 1.88179 -0.00047 0.00000 -0.00366 -0.00338 1.87842 A5 1.99876 0.00323 0.00000 0.00894 0.00996 2.00872 A6 1.75157 0.00147 0.00000 -0.01568 -0.01585 1.73573 A7 1.90199 0.00128 0.00000 0.00219 0.00171 1.90370 A8 1.91291 -0.00205 0.00000 0.00296 0.00343 1.91634 A9 1.90220 0.00011 0.00000 0.00771 0.00687 1.90907 A10 1.85363 -0.00028 0.00000 0.00674 0.00670 1.86033 A11 1.95277 -0.00003 0.00000 -0.00792 -0.00715 1.94563 A12 1.93952 0.00092 0.00000 -0.01147 -0.01138 1.92814 A13 1.98824 0.00424 0.00000 0.02407 0.02302 2.01126 A14 2.03974 0.00023 0.00000 0.00345 0.00243 2.04217 A15 2.02424 0.00315 0.00000 0.02011 0.01946 2.04371 A16 2.04292 0.00317 0.00000 0.01566 0.01537 2.05830 A17 2.13322 -0.00127 0.00000 -0.01023 -0.01029 2.12293 A18 2.10691 -0.00194 0.00000 -0.00589 -0.00595 2.10096 A19 2.10528 -0.00185 0.00000 0.00034 0.00017 2.10545 A20 2.07551 0.00201 0.00000 -0.00725 -0.00784 2.06767 A21 2.10237 -0.00022 0.00000 0.00661 0.00642 2.10879 A22 1.87707 0.01292 0.00000 0.05179 0.05183 1.92890 A23 1.79846 0.00955 0.00000 -0.02139 -0.02069 1.77777 A24 1.87080 0.01364 0.00000 0.02178 0.02036 1.89116 A25 2.13310 0.00049 0.00000 -0.01121 -0.01204 2.12106 A26 2.00249 0.00153 0.00000 0.00433 0.00478 2.00726 A27 2.08214 0.00088 0.00000 0.00936 0.00971 2.09185 A28 2.01368 0.01276 0.00000 0.04234 0.04080 2.05448 A29 2.06799 -0.00108 0.00000 0.02581 0.02383 2.09181 A30 1.90824 0.00233 0.00000 0.00254 0.00193 1.91017 A31 2.10909 0.00382 0.00000 0.04442 0.04309 2.15218 A32 1.82396 -0.00289 0.00000 -0.03010 -0.02975 1.79421 A33 1.88633 0.01680 0.00000 0.07152 0.07011 1.95644 A34 1.87822 -0.00732 0.00000 -0.00497 -0.00514 1.87308 A35 2.26228 0.00942 0.00000 0.01348 0.01335 2.27562 A36 2.13931 -0.00143 0.00000 -0.00605 -0.00621 2.13310 A37 2.12847 -0.01714 0.00000 -0.05704 -0.05669 2.07178 A38 1.42034 -0.00037 0.00000 -0.02688 -0.02738 1.39296 A39 1.88885 -0.00099 0.00000 0.01650 0.01625 1.90510 A40 2.27269 -0.00072 0.00000 -0.00799 -0.00892 2.26377 A41 2.12138 0.00192 0.00000 -0.00727 -0.00754 2.11385 A42 1.87275 0.00995 0.00000 0.02020 0.02035 1.89310 A43 1.34082 -0.01498 0.00000 -0.06308 -0.06202 1.27880 A44 2.04085 -0.01580 0.00000 -0.07085 -0.07013 1.97072 D1 1.85415 0.00064 0.00000 0.07376 0.07370 1.92785 D2 -2.40740 -0.00012 0.00000 0.08470 0.08464 -2.32276 D3 -0.28136 -0.00020 0.00000 0.07729 0.07711 -0.20425 D4 -2.36081 -0.00050 0.00000 0.06879 0.06869 -2.29212 D5 -0.33918 -0.00126 0.00000 0.07974 0.07963 -0.25955 D6 1.78686 -0.00134 0.00000 0.07233 0.07210 1.85896 D7 -0.46089 0.00333 0.00000 0.06189 0.06181 -0.39908 D8 1.56075 0.00257 0.00000 0.07284 0.07275 1.63350 D9 -2.59640 0.00250 0.00000 0.06543 0.06522 -2.53118 D10 -0.99498 0.00767 0.00000 -0.03100 -0.03049 -1.02547 D11 -0.36567 0.00280 0.00000 -0.06111 -0.06110 -0.42677 D12 -3.04622 0.00591 0.00000 -0.03425 -0.03394 -3.08015 D13 -2.41690 0.00104 0.00000 -0.06436 -0.06454 -2.48144 D14 1.30412 0.00274 0.00000 -0.01759 -0.01772 1.28640 D15 1.93343 -0.00213 0.00000 -0.04770 -0.04832 1.88511 D16 -0.18826 0.00278 0.00000 -0.06034 -0.06074 -0.24900 D17 -2.94572 -0.00557 0.00000 -0.06966 -0.07007 -3.01578 D18 -2.49863 0.01031 0.00000 -0.06117 -0.06077 -2.55939 D19 1.02710 0.00195 0.00000 -0.07049 -0.07009 0.95701 D20 1.77448 0.00865 0.00000 -0.05133 -0.05149 1.72299 D21 -0.98298 0.00030 0.00000 -0.06066 -0.06082 -1.04380 D22 0.99170 -0.00932 0.00000 -0.05558 -0.05534 0.93636 D23 -2.85442 0.00186 0.00000 0.01445 0.01478 -2.83965 D24 -1.06768 -0.00741 0.00000 -0.06385 -0.06395 -1.13163 D25 1.36939 0.00376 0.00000 0.00618 0.00616 1.37555 D26 3.09642 -0.00834 0.00000 -0.04951 -0.05016 3.04626 D27 -0.74970 0.00283 0.00000 0.02052 0.01995 -0.72974 D28 0.79214 0.00246 0.00000 -0.01461 -0.01525 0.77689 D29 -1.31246 0.00080 0.00000 -0.01747 -0.01741 -1.32987 D30 2.90197 0.00056 0.00000 -0.01312 -0.01372 2.88825 D31 -0.85784 0.01216 0.00000 0.03996 0.04030 -0.81754 D32 2.30110 0.01477 0.00000 0.07054 0.07080 2.37191 D33 2.98177 0.00232 0.00000 -0.02240 -0.02273 2.95904 D34 -0.14247 0.00493 0.00000 0.00819 0.00777 -0.13470 D35 -2.98969 0.00144 0.00000 0.00167 0.00152 -2.98817 D36 0.14446 -0.00733 0.00000 -0.04496 -0.04495 0.09951 D37 0.13483 -0.00112 0.00000 -0.02848 -0.02864 0.10619 D38 -3.01421 -0.00989 0.00000 -0.07511 -0.07510 -3.08931 D39 0.39262 0.00078 0.00000 0.05196 0.05180 0.44442 D40 3.13326 0.00963 0.00000 0.06036 0.06022 -3.08971 D41 -2.75641 -0.00799 0.00000 0.00538 0.00522 -2.75119 D42 -0.01577 0.00086 0.00000 0.01378 0.01363 -0.00214 D43 -0.80662 0.00462 0.00000 0.01179 0.01076 -0.79586 D44 0.32856 0.00002 0.00000 0.00239 0.00345 0.33202 D45 -0.42499 0.00747 0.00000 0.06609 0.06693 -0.35806 D46 -2.27772 0.00926 0.00000 0.06421 0.06334 -2.21439 D47 0.60744 -0.00506 0.00000 0.02848 0.02912 0.63656 D48 -0.53038 0.01017 0.00000 0.01607 0.01593 -0.51445 D49 -2.65720 -0.01253 0.00000 -0.08425 -0.08523 -2.74243 D50 1.85270 0.02391 0.00000 0.10024 0.10105 1.95376 D51 -0.27412 0.00121 0.00000 -0.00008 -0.00010 -0.27422 D52 2.51275 0.02155 0.00000 0.11494 0.11498 2.62774 D53 -0.54075 0.01308 0.00000 0.08350 0.08356 -0.45719 D54 0.15653 0.00042 0.00000 0.02004 0.01964 0.17617 D55 -2.89697 -0.00805 0.00000 -0.01139 -0.01178 -2.90875 D56 -1.27962 0.00211 0.00000 0.02078 0.02165 -1.25797 D57 0.31054 -0.00482 0.00000 -0.02127 -0.02102 0.28952 D58 -2.85612 0.00537 0.00000 0.03694 0.03722 -2.81890 D59 2.73631 -0.01092 0.00000 -0.05756 -0.05737 2.67894 D60 -1.95671 -0.01786 0.00000 -0.09962 -0.10004 -2.05675 D61 1.15980 -0.00767 0.00000 -0.04141 -0.04179 1.11801 D62 0.04982 -0.00326 0.00000 -0.03258 -0.03250 0.01732 D63 3.11091 0.00518 0.00000 -0.00265 -0.00301 3.10789 D64 1.89504 -0.01527 0.00000 -0.04354 -0.04357 1.85147 D65 -0.21515 0.00291 0.00000 0.02406 0.02440 -0.19075 D66 2.94891 -0.00618 0.00000 -0.02805 -0.02787 2.92104 D67 0.86288 -0.00465 0.00000 -0.01282 -0.01298 0.84990 D68 -2.30666 0.00666 0.00000 0.05234 0.05157 -2.25510 Item Value Threshold Converged? Maximum Force 0.032046 0.000450 NO RMS Force 0.008122 0.000300 NO Maximum Displacement 0.321462 0.001800 NO RMS Displacement 0.068530 0.001200 NO Predicted change in Energy=-3.327562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168389 -1.453859 0.226090 2 6 0 -2.383449 -0.594182 -0.798431 3 6 0 -2.860390 0.849695 -0.705825 4 6 0 -2.819382 1.398089 0.546172 5 6 0 -3.345228 0.633641 1.627012 6 1 0 -2.623297 1.496151 -1.531653 7 1 0 -1.333478 -0.589159 -0.543698 8 1 0 -2.529786 -0.996416 -1.791035 9 1 0 -3.859351 -2.146248 -0.240060 10 1 0 -2.431630 -2.041457 0.774063 11 1 0 -2.446197 2.389616 0.714144 12 1 0 -3.464398 1.070953 2.597835 13 6 0 -3.749452 -0.637016 1.383213 14 1 0 -4.193537 -1.217215 2.170566 15 6 0 -5.857882 0.547490 0.293106 16 1 0 -6.359627 1.439952 0.598529 17 6 0 -5.135656 0.583728 -0.910355 18 1 0 -5.395893 1.217948 -1.734022 19 6 0 -6.532515 -0.748941 0.418889 20 6 0 -5.078025 -0.872717 -1.310316 21 8 0 -6.031783 -1.579831 -0.592890 22 8 0 -7.395204 -1.102727 1.164082 23 8 0 -4.352582 -1.421454 -2.072523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550748 0.000000 3 C 2.503935 1.523427 0.000000 4 C 2.890997 2.442772 1.367448 0.000000 5 C 2.520220 2.883633 2.392463 1.424468 0.000000 6 H 3.476974 2.228146 1.075225 2.089359 3.352950 7 H 2.169604 1.080442 2.104293 2.710144 3.202243 8 H 2.164685 1.080958 2.166820 3.358579 3.873638 9 H 1.083571 2.213363 3.192262 3.776509 3.387929 10 H 1.090119 2.137677 3.276075 3.468828 2.952682 11 H 3.941073 3.345873 2.135234 1.072664 2.173714 12 H 3.476704 3.933922 3.365702 2.175404 1.071420 13 C 1.530947 2.574367 2.713821 2.389000 1.355509 14 H 2.210863 3.532638 3.784578 3.371465 2.107308 15 C 3.353097 3.816616 3.173980 3.165445 2.846077 16 H 4.323985 4.679657 3.780794 3.540880 3.285500 17 C 3.051787 2.995771 2.299870 2.854781 3.105857 18 H 3.992789 3.637851 2.760719 3.445307 3.980351 19 C 3.442590 4.326727 4.159943 4.291072 3.678300 20 C 2.518924 2.756872 2.872284 3.701969 3.728216 21 O 2.980875 3.784718 3.996634 4.526034 4.128559 22 O 4.343856 5.406271 5.279493 5.251100 4.430755 23 O 2.585920 2.487001 3.041812 4.142232 4.350257 6 7 8 9 10 6 H 0.000000 7 H 2.643521 0.000000 8 H 2.507771 1.775630 0.000000 9 H 4.057477 2.982744 2.344222 0.000000 10 H 4.227024 2.247577 2.771546 1.754369 0.000000 11 H 2.423479 3.419563 4.212852 4.845779 4.431502 12 H 4.235672 4.143190 4.940616 4.308134 3.752313 13 C 3.783527 3.090665 3.419444 2.219205 2.019944 14 H 4.851231 3.992696 4.302452 2.604976 2.394559 15 C 3.833047 4.739457 4.219421 3.396266 4.321246 16 H 4.301279 5.539327 5.129677 4.451454 5.251683 17 C 2.744171 3.995830 3.172225 3.087235 4.128028 18 H 2.793858 4.602795 3.622323 3.988822 5.069622 19 C 4.911929 5.289811 4.578957 3.087473 4.314395 20 C 3.418511 3.832720 2.596134 2.062158 3.565669 21 O 4.686227 4.801866 3.746986 2.272614 3.878499 22 O 6.065663 6.318607 5.693532 3.944973 5.066596 23 O 3.434442 3.484969 1.892743 2.031384 3.489628 11 12 13 14 15 11 H 0.000000 12 H 2.514735 0.000000 13 C 3.362533 2.115118 0.000000 14 H 4.264222 2.439245 1.074135 0.000000 15 C 3.900038 3.363711 2.652709 3.067423 0.000000 16 H 4.028667 3.537758 3.426739 3.771443 1.068418 17 C 3.624005 3.916361 2.944865 3.690943 1.404010 18 H 4.008370 4.745236 3.983568 4.756205 2.184536 19 C 5.160979 4.180091 2.947522 2.959472 1.466862 20 C 4.654865 4.653524 3.012600 3.607983 2.279502 21 O 5.506475 4.878406 3.162738 3.338761 2.311001 22 O 6.073844 4.715058 3.681904 3.358094 2.417680 23 O 5.091568 5.367793 3.594609 4.250978 3.426204 16 17 18 19 20 16 H 0.000000 17 C 2.123194 0.000000 18 H 2.533548 1.071628 0.000000 19 C 2.203046 2.343952 3.129790 0.000000 20 C 3.261078 1.511464 2.156721 2.262966 0.000000 21 O 3.262828 2.363222 3.087735 1.401716 1.387215 22 O 2.803121 3.500426 4.216846 1.193612 3.397775 23 O 4.398908 2.446344 2.858238 3.378094 1.186735 21 22 23 21 O 0.000000 22 O 2.274533 0.000000 23 O 2.243683 4.453622 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 0.918216 0.404172 -1.425196 2 6 0 1.981305 0.960113 -0.442553 3 6 0 1.955124 0.135359 0.838043 4 6 0 2.088214 -1.214545 0.664953 5 6 0 1.297251 -1.839388 -0.341555 6 1 0 2.421358 0.566156 1.705885 7 1 0 2.968321 0.841492 -0.865734 8 1 0 1.777161 2.003212 -0.245729 9 1 0 0.078745 1.074305 -1.567808 10 1 0 1.412654 0.284647 -2.389356 11 1 0 2.731616 -1.801353 1.291289 12 1 0 1.260314 -2.907122 -0.422314 13 6 0 0.544814 -1.055111 -1.151587 14 1 0 -0.096485 -1.505171 -1.886400 15 6 0 -1.046203 -0.889421 0.964560 16 1 0 -1.273429 -1.635983 1.694308 17 6 0 -0.279816 0.213013 1.375087 18 1 0 -0.290967 0.597864 2.375162 19 6 0 -2.084686 -0.441523 0.030416 20 6 0 -0.639394 1.269185 0.355416 21 8 0 -1.800178 0.889974 -0.302721 22 8 0 -3.054302 -1.006125 -0.376744 23 8 0 -0.070300 2.270005 0.067615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3503408 0.8359655 0.6894948 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1988616996 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.011281 -0.012625 -0.001425 Ang= 1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.516134135 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0018 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 0.015542258 -0.006200431 0.024153080 2 6 -0.012666646 -0.003466652 -0.001725192 3 6 0.014596806 0.013598452 -0.003986447 4 6 -0.006299117 -0.007631441 0.013304270 5 6 0.017483641 0.000347141 -0.007004370 6 1 0.000902923 -0.002522861 -0.002081362 7 1 0.001610769 0.000655250 -0.000315552 8 1 0.008803719 0.003438084 0.008912552 9 1 0.013215634 0.000758544 0.018805068 10 1 -0.001220939 -0.006128202 -0.003720676 11 1 -0.014030458 0.005791985 -0.001501252 12 1 -0.003044402 0.001543664 -0.000973321 13 6 0.002249716 0.001148118 0.008392303 14 1 -0.004845539 0.001676432 -0.001102003 15 6 0.007320543 0.011201574 -0.055332694 16 1 0.005492819 -0.003196838 0.019798082 17 6 -0.032477054 -0.035953918 0.019348811 18 1 0.021820102 0.017222702 0.005686274 19 6 -0.001464099 0.001762060 0.012680725 20 6 -0.016971879 0.009257920 -0.021833078 21 8 0.009242084 0.003524400 0.008643896 22 8 0.001828060 -0.002129372 -0.002858371 23 8 -0.027088942 -0.004696610 -0.037290742 ------------------------------------------------------------------- Cartesian Forces: Max 0.055332694 RMS 0.014115855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029936253 RMS 0.006970927 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41629 -0.00915 0.00599 0.01033 0.01281 Eigenvalues --- 0.01625 0.01845 0.02230 0.02321 0.02602 Eigenvalues --- 0.02881 0.03351 0.03706 0.03780 0.04315 Eigenvalues --- 0.04605 0.05030 0.05444 0.05727 0.06006 Eigenvalues --- 0.06634 0.06867 0.07138 0.07733 0.08106 Eigenvalues --- 0.08155 0.09681 0.10634 0.12070 0.12475 Eigenvalues --- 0.12844 0.14441 0.16325 0.17705 0.18558 Eigenvalues --- 0.19302 0.21194 0.21690 0.23014 0.23670 Eigenvalues --- 0.24565 0.26263 0.27218 0.29364 0.31281 Eigenvalues --- 0.31945 0.34230 0.36160 0.38905 0.39887 Eigenvalues --- 0.40300 0.40539 0.40601 0.40705 0.40765 Eigenvalues --- 0.40803 0.41024 0.42106 0.44681 0.53255 Eigenvalues --- 0.60330 0.65840 0.76117 Eigenvectors required to have negative eigenvalues: A44 D45 A23 D67 D46 1 -0.37683 0.36109 -0.26324 -0.25626 0.24261 R15 A37 D64 D68 R19 1 -0.22519 -0.19553 -0.18903 -0.18104 0.17922 RFO step: Lambda0=3.285356855D-04 Lambda=-6.14794331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.07245559 RMS(Int)= 0.00349788 Iteration 2 RMS(Cart)= 0.00397515 RMS(Int)= 0.00095627 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00095622 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93049 -0.00048 0.00000 -0.00064 -0.00209 2.92840 R2 2.04765 0.00815 0.00000 -0.00223 -0.00256 2.04509 R3 2.06003 0.00061 0.00000 -0.00066 -0.00066 2.05936 R4 2.89307 0.00555 0.00000 0.00149 0.00123 2.89430 R5 2.87886 0.00719 0.00000 -0.01734 -0.01734 2.86152 R6 2.04174 0.00149 0.00000 0.00029 0.00029 2.04203 R7 2.04271 0.00507 0.00000 -0.00274 -0.00319 2.03953 R8 2.58410 0.00544 0.00000 0.03405 0.03434 2.61845 R9 2.03188 0.00028 0.00000 -0.00117 -0.00117 2.03071 R10 2.69186 -0.00867 0.00000 -0.01801 -0.01770 2.67416 R11 2.02704 0.00024 0.00000 -0.00007 -0.00007 2.02697 R12 2.02469 0.00009 0.00000 0.00042 0.00042 2.02511 R13 2.56154 0.00133 0.00000 0.02027 0.02028 2.58182 R14 3.57677 0.01763 0.00000 0.07256 0.07287 3.64964 R15 3.89691 0.00904 0.00000 0.05897 0.05746 3.95437 R16 3.83876 0.02994 0.00000 0.15480 0.15689 3.99565 R17 2.02982 0.00029 0.00000 -0.00011 -0.00011 2.02971 R18 2.01902 0.00041 0.00000 -0.00168 -0.00168 2.01734 R19 2.65319 -0.02771 0.00000 -0.09411 -0.09348 2.55971 R20 2.77197 -0.00088 0.00000 -0.00031 -0.00013 2.77184 R21 2.02508 0.00052 0.00000 -0.00241 -0.00241 2.02267 R22 2.85625 -0.00932 0.00000 -0.03034 -0.02993 2.82633 R23 2.64886 -0.00188 0.00000 -0.01221 -0.01288 2.63598 R24 2.25560 -0.00247 0.00000 0.00277 0.00277 2.25837 R25 2.62146 -0.00290 0.00000 0.01143 0.01086 2.63231 R26 2.24260 -0.00101 0.00000 0.02045 0.02110 2.26371 A1 1.97445 -0.00553 0.00000 -0.02679 -0.02787 1.94658 A2 1.86379 0.00405 0.00000 0.00943 0.00957 1.87336 A3 1.97760 -0.00160 0.00000 0.01292 0.01275 1.99034 A4 1.87842 -0.00057 0.00000 -0.01207 -0.01163 1.86679 A5 2.00872 0.00328 0.00000 0.01711 0.01792 2.02664 A6 1.73573 0.00169 0.00000 0.00121 0.00102 1.73675 A7 1.90370 0.00025 0.00000 0.00197 0.00125 1.90495 A8 1.91634 -0.00139 0.00000 0.00832 0.00918 1.92552 A9 1.90907 0.00070 0.00000 0.01069 0.00958 1.91864 A10 1.86033 0.00038 0.00000 0.00058 0.00040 1.86073 A11 1.94563 -0.00004 0.00000 -0.00876 -0.00760 1.93803 A12 1.92814 0.00004 0.00000 -0.01275 -0.01285 1.91529 A13 2.01126 0.00266 0.00000 0.02581 0.02494 2.03620 A14 2.04217 -0.00044 0.00000 0.00598 0.00501 2.04718 A15 2.04371 0.00198 0.00000 0.01069 0.00986 2.05357 A16 2.05830 0.00074 0.00000 0.00020 -0.00013 2.05817 A17 2.12293 0.00034 0.00000 -0.00329 -0.00363 2.11930 A18 2.10096 -0.00120 0.00000 0.00110 0.00077 2.10173 A19 2.10545 -0.00153 0.00000 0.00355 0.00330 2.10875 A20 2.06767 0.00192 0.00000 -0.00289 -0.00352 2.06415 A21 2.10879 -0.00075 0.00000 -0.00300 -0.00321 2.10558 A22 1.92890 0.01059 0.00000 0.07722 0.07708 2.00598 A23 1.77777 0.00359 0.00000 0.00232 0.00264 1.78040 A24 1.89116 0.00935 0.00000 0.04419 0.04260 1.93376 A25 2.12106 0.00162 0.00000 -0.01012 -0.01098 2.11008 A26 2.00726 0.00056 0.00000 0.00309 0.00344 2.01070 A27 2.09185 -0.00031 0.00000 0.00487 0.00532 2.09717 A28 2.05448 0.00751 0.00000 0.06457 0.06225 2.11673 A29 2.09181 -0.00270 0.00000 -0.00117 -0.00598 2.08583 A30 1.91017 0.00544 0.00000 0.01909 0.01823 1.92839 A31 2.15218 0.00010 0.00000 0.02459 0.02034 2.17252 A32 1.79421 0.00350 0.00000 0.01549 0.01582 1.81003 A33 1.95644 0.01075 0.00000 0.05743 0.05532 2.01176 A34 1.87308 -0.00570 0.00000 -0.02184 -0.02126 1.85182 A35 2.27562 0.00645 0.00000 0.01321 0.01275 2.28838 A36 2.13310 -0.00033 0.00000 0.00999 0.00952 2.14262 A37 2.07178 -0.01987 0.00000 -0.07810 -0.07766 1.99412 A38 1.39296 -0.00025 0.00000 -0.02041 -0.02232 1.37064 A39 1.90510 -0.00058 0.00000 -0.01355 -0.01396 1.89115 A40 2.26377 -0.00152 0.00000 0.02823 0.02814 2.29191 A41 2.11385 0.00182 0.00000 -0.01584 -0.01607 2.09778 A42 1.89310 -0.00183 0.00000 -0.00113 -0.00111 1.89199 A43 1.27880 -0.01120 0.00000 -0.06194 -0.06134 1.21745 A44 1.97072 -0.01961 0.00000 -0.10426 -0.10323 1.86749 D1 1.92785 -0.00035 0.00000 0.07454 0.07422 2.00207 D2 -2.32276 -0.00053 0.00000 0.08107 0.08067 -2.24209 D3 -0.20425 -0.00091 0.00000 0.07737 0.07675 -0.12750 D4 -2.29212 -0.00159 0.00000 0.05050 0.05041 -2.24171 D5 -0.25955 -0.00177 0.00000 0.05704 0.05686 -0.20269 D6 1.85896 -0.00215 0.00000 0.05333 0.05294 1.91190 D7 -0.39908 0.00192 0.00000 0.06314 0.06310 -0.33598 D8 1.63350 0.00173 0.00000 0.06967 0.06955 1.70305 D9 -2.53118 0.00136 0.00000 0.06597 0.06563 -2.46555 D10 -1.02547 0.00663 0.00000 -0.01959 -0.01840 -1.04387 D11 -0.42677 0.00319 0.00000 -0.03519 -0.03544 -0.46221 D12 -3.08015 0.00523 0.00000 -0.00776 -0.00710 -3.08726 D13 -2.48144 0.00179 0.00000 -0.02336 -0.02415 -2.50559 D14 1.28640 0.00186 0.00000 -0.01052 -0.01015 1.27625 D15 1.88511 -0.00158 0.00000 -0.02612 -0.02720 1.85791 D16 -0.24900 0.00081 0.00000 -0.06566 -0.06590 -0.31490 D17 -3.01578 -0.00442 0.00000 -0.06076 -0.06101 -3.07680 D18 -2.55939 0.00743 0.00000 -0.05612 -0.05546 -2.61485 D19 0.95701 0.00220 0.00000 -0.05122 -0.05057 0.90644 D20 1.72299 0.00579 0.00000 -0.04948 -0.04956 1.67343 D21 -1.04380 0.00056 0.00000 -0.04458 -0.04466 -1.08846 D22 0.93636 -0.00583 0.00000 -0.05394 -0.05359 0.88276 D23 -2.83965 0.00119 0.00000 0.01362 0.01420 -2.82545 D24 -1.13163 -0.00454 0.00000 -0.06513 -0.06535 -1.19698 D25 1.37555 0.00248 0.00000 0.00243 0.00244 1.37800 D26 3.04626 -0.00481 0.00000 -0.04486 -0.04566 3.00060 D27 -0.72974 0.00222 0.00000 0.02269 0.02213 -0.70761 D28 0.77689 0.00299 0.00000 -0.04097 -0.04246 0.73443 D29 -1.32987 0.00222 0.00000 -0.04492 -0.04548 -1.37535 D30 2.88825 0.00175 0.00000 -0.03181 -0.03310 2.85515 D31 -0.81754 0.00797 0.00000 0.03867 0.03883 -0.77871 D32 2.37191 0.01117 0.00000 0.08626 0.08646 2.45837 D33 2.95904 0.00185 0.00000 -0.02719 -0.02742 2.93162 D34 -0.13470 0.00505 0.00000 0.02040 0.02020 -0.11449 D35 -2.98817 0.00176 0.00000 0.00470 0.00493 -2.98324 D36 0.09951 -0.00573 0.00000 -0.04471 -0.04459 0.05492 D37 0.10619 -0.00135 0.00000 -0.04239 -0.04232 0.06387 D38 -3.08931 -0.00884 0.00000 -0.09181 -0.09184 3.10203 D39 0.44442 0.00186 0.00000 0.05046 0.05056 0.49498 D40 -3.08971 0.00755 0.00000 0.04475 0.04479 -3.04492 D41 -2.75119 -0.00567 0.00000 0.00116 0.00134 -2.74985 D42 -0.00214 0.00002 0.00000 -0.00456 -0.00443 -0.00656 D43 -0.79586 0.00278 0.00000 0.04244 0.04073 -0.75513 D44 0.33202 -0.00243 0.00000 0.01692 0.01835 0.35037 D45 -0.35806 0.00913 0.00000 0.02536 0.02650 -0.33156 D46 -2.21439 0.00939 0.00000 0.04930 0.04795 -2.16643 D47 0.63656 -0.00407 0.00000 -0.00242 -0.00104 0.63552 D48 -0.51445 0.00750 0.00000 -0.00043 -0.00197 -0.51642 D49 -2.74243 -0.01154 0.00000 -0.11800 -0.12077 -2.86320 D50 1.95376 0.01919 0.00000 0.10122 0.10209 2.05585 D51 -0.27422 0.00015 0.00000 -0.01635 -0.01670 -0.29092 D52 2.62774 0.01857 0.00000 0.15439 0.15284 2.78058 D53 -0.45719 0.01023 0.00000 0.12632 0.12547 -0.33172 D54 0.17617 0.00194 0.00000 0.02067 0.02068 0.19685 D55 -2.90875 -0.00640 0.00000 -0.00740 -0.00670 -2.91545 D56 -1.25797 0.00419 0.00000 0.05834 0.05821 -1.19976 D57 0.28952 -0.00307 0.00000 0.00064 0.00116 0.29068 D58 -2.81890 0.00663 0.00000 0.04225 0.04350 -2.77540 D59 2.67894 -0.00641 0.00000 -0.02690 -0.02872 2.65022 D60 -2.05675 -0.01366 0.00000 -0.08460 -0.08577 -2.14252 D61 1.11801 -0.00397 0.00000 -0.04298 -0.04342 1.07459 D62 0.01732 -0.00351 0.00000 -0.01764 -0.01706 0.00026 D63 3.10789 0.00429 0.00000 0.00788 0.00771 3.11561 D64 1.85147 -0.01578 0.00000 -0.07347 -0.07315 1.77832 D65 -0.19075 0.00531 0.00000 0.01499 0.01461 -0.17613 D66 2.92104 -0.00347 0.00000 -0.02142 -0.02119 2.89985 D67 0.84990 -0.01002 0.00000 -0.02408 -0.02447 0.82543 D68 -2.25510 0.00073 0.00000 0.02167 0.02187 -2.23322 Item Value Threshold Converged? Maximum Force 0.029936 0.000450 NO RMS Force 0.006971 0.000300 NO Maximum Displacement 0.446707 0.001800 NO RMS Displacement 0.073269 0.001200 NO Predicted change in Energy=-3.044958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204091 -1.429352 0.239000 2 6 0 -2.412455 -0.593338 -0.798198 3 6 0 -2.841116 0.855613 -0.699470 4 6 0 -2.835529 1.420934 0.565571 5 6 0 -3.381475 0.666434 1.631024 6 1 0 -2.612944 1.494876 -1.532573 7 1 0 -1.355863 -0.618941 -0.573154 8 1 0 -2.583211 -0.981179 -1.790794 9 1 0 -3.860301 -2.142240 -0.243047 10 1 0 -2.478742 -2.003791 0.814748 11 1 0 -2.511912 2.431020 0.725346 12 1 0 -3.533741 1.108462 2.595309 13 6 0 -3.822912 -0.599440 1.367760 14 1 0 -4.323026 -1.166150 2.130888 15 6 0 -5.738902 0.488480 0.270084 16 1 0 -6.123240 1.373397 0.727064 17 6 0 -5.110753 0.532192 -0.929207 18 1 0 -5.318025 1.249699 -1.695939 19 6 0 -6.463544 -0.777462 0.424274 20 6 0 -5.100837 -0.895006 -1.376319 21 8 0 -6.033767 -1.598679 -0.618146 22 8 0 -7.288133 -1.119186 1.218937 23 8 0 -4.412610 -1.470301 -2.170265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549641 0.000000 3 C 2.496707 1.514252 0.000000 4 C 2.892510 2.469039 1.385622 0.000000 5 C 2.522204 2.902955 2.399787 1.415103 0.000000 6 H 3.469732 2.222643 1.074607 2.111213 3.359361 7 H 2.175387 1.080595 2.096722 2.765357 3.257867 8 H 2.169428 1.079271 2.152048 3.374355 3.880812 9 H 1.082216 2.191700 3.199091 3.794764 3.410289 10 H 1.089769 2.143680 3.255820 3.452264 2.934508 11 H 3.951976 3.387894 2.149508 1.072628 2.165677 12 H 3.478700 3.958446 3.376274 2.169095 1.071643 13 C 1.531598 2.584725 2.711926 2.387539 1.366240 14 H 2.213714 3.543719 3.780809 3.369847 2.120082 15 C 3.178728 3.657432 3.077659 3.063716 2.727873 16 H 4.076155 4.468154 3.615997 3.292018 2.972241 17 C 2.974512 2.926567 2.304046 2.863715 3.092444 18 H 3.923012 3.555990 2.698764 3.362518 3.893469 19 C 3.329162 4.235524 4.129373 4.244455 3.611126 20 C 2.548024 2.766338 2.937538 3.777054 3.799791 21 O 2.961492 3.762583 4.027801 4.554994 4.150200 22 O 4.211399 5.302602 5.230304 5.167667 4.315117 23 O 2.695692 2.579196 3.169023 4.281498 4.480924 6 7 8 9 10 6 H 0.000000 7 H 2.639879 0.000000 8 H 2.489662 1.766422 0.000000 9 H 4.055539 2.949851 2.318306 0.000000 10 H 4.215282 2.259411 2.800982 1.745509 0.000000 11 H 2.446379 3.510671 4.240183 4.865249 4.435836 12 H 4.246951 4.215001 4.950556 4.327814 3.737584 13 C 3.776521 3.139086 3.414535 2.230769 2.021093 14 H 4.840082 4.051585 4.294271 2.608148 2.415626 15 C 3.746201 4.598746 4.045430 3.273092 4.139652 16 H 4.176469 5.328026 4.941199 4.292052 4.969452 17 C 2.744059 3.943485 3.069380 3.031012 4.049700 18 H 2.721077 4.522298 3.530584 3.967506 4.995024 19 C 4.880563 5.206572 4.472697 3.014102 4.187481 20 C 3.453341 3.840067 2.552970 2.092565 3.592431 21 O 4.701945 4.779612 3.696315 2.271588 3.854283 22 O 6.021754 6.217207 5.586933 3.864462 4.906744 23 O 3.526716 3.552362 1.931305 2.114407 3.596492 11 12 13 14 15 11 H 0.000000 12 H 2.507999 0.000000 13 C 3.363794 2.123070 0.000000 14 H 4.265597 2.452043 1.074076 0.000000 15 C 3.793968 3.264014 2.461601 2.864454 0.000000 16 H 3.763012 3.204066 3.097432 3.414790 1.067532 17 C 3.618987 3.904007 2.866214 3.587348 1.354542 18 H 3.890040 4.649562 3.878263 4.633676 2.149846 19 C 5.099059 4.105344 2.809767 2.765036 1.466795 20 C 4.709775 4.716302 3.041450 3.602640 2.243168 21 O 5.517872 4.889278 3.135312 3.266635 2.287385 22 O 5.971590 4.577366 3.507141 3.102534 2.425908 23 O 5.217042 5.489365 3.691038 4.312824 3.398702 16 17 18 19 20 16 H 0.000000 17 C 2.115654 0.000000 18 H 2.556289 1.070353 0.000000 19 C 2.198564 2.318869 3.149111 0.000000 20 C 3.258094 1.495628 2.179240 2.261177 0.000000 21 O 3.263561 2.342931 3.128447 1.394900 1.392961 22 O 2.794975 3.475998 4.241397 1.195078 3.401452 23 O 4.405382 2.457154 2.905712 3.379052 1.197903 21 22 23 21 O 0.000000 22 O 2.275571 0.000000 23 O 2.248045 4.458543 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 0.828264 0.357679 -1.435983 2 6 0 1.899828 1.002565 -0.520964 3 6 0 1.993210 0.212585 0.767512 4 6 0 2.143290 -1.159530 0.646179 5 6 0 1.329137 -1.834674 -0.293955 6 1 0 2.460429 0.693196 1.607453 7 1 0 2.873105 0.949029 -0.987389 8 1 0 1.645233 2.033109 -0.326068 9 1 0 -0.013831 1.019939 -1.589213 10 1 0 1.287872 0.197066 -2.410950 11 1 0 2.788593 -1.711670 1.301355 12 1 0 1.300558 -2.905434 -0.326754 13 6 0 0.489270 -1.091470 -1.074265 14 1 0 -0.205239 -1.577136 -1.734134 15 6 0 -0.889483 -0.849742 0.950602 16 1 0 -0.963057 -1.698966 1.593276 17 6 0 -0.237890 0.272267 1.339578 18 1 0 -0.154739 0.603793 2.353892 19 6 0 -2.011487 -0.512071 0.068233 20 6 0 -0.702759 1.307741 0.365621 21 8 0 -1.850214 0.832733 -0.265294 22 8 0 -2.934037 -1.167516 -0.315829 23 8 0 -0.224150 2.355404 0.036522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3282122 0.8686274 0.6935054 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.5188036448 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.54D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.014271 -0.013222 -0.019555 Ang= 3.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.541566858 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0017 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 0.014979468 -0.006520137 0.020066043 2 6 -0.008466074 0.000573897 -0.000307957 3 6 0.008261167 0.018568319 0.010924769 4 6 -0.004584791 -0.013010643 -0.001569004 5 6 0.015185389 -0.000624296 -0.008168791 6 1 0.001348842 -0.001576408 -0.001153158 7 1 0.001701120 -0.000233153 0.000457363 8 1 0.006372036 0.001178357 0.007027021 9 1 0.007221588 0.001785092 0.018008503 10 1 -0.000066855 -0.005144820 -0.004252126 11 1 -0.010953340 0.003707376 -0.002038479 12 1 -0.002073314 0.001227738 -0.000782376 13 6 -0.003754920 0.004696333 0.003826480 14 1 -0.002176452 0.001392559 -0.000113148 15 6 -0.013782320 0.010608513 0.000680648 16 1 0.005449620 -0.003958107 0.012237442 17 6 -0.005619525 -0.019120191 -0.021822413 18 1 0.020021867 0.010722079 0.004568646 19 6 -0.002658809 -0.004214480 0.012075145 20 6 -0.005186763 -0.008607157 -0.030904261 21 8 0.005925024 0.000670873 0.005040803 22 8 0.003756041 0.000347165 -0.004791657 23 8 -0.030899000 0.007531091 -0.019009493 ------------------------------------------------------------------- Cartesian Forces: Max 0.030904261 RMS 0.010141377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025371525 RMS 0.005947923 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41108 -0.00284 0.00440 0.01034 0.01254 Eigenvalues --- 0.01698 0.01882 0.02285 0.02321 0.02634 Eigenvalues --- 0.02861 0.03444 0.03665 0.04039 0.04300 Eigenvalues --- 0.04519 0.04975 0.05409 0.05823 0.05957 Eigenvalues --- 0.06495 0.06812 0.07141 0.07555 0.07867 Eigenvalues --- 0.08077 0.09592 0.10573 0.11962 0.12316 Eigenvalues --- 0.12742 0.14330 0.16315 0.17843 0.18507 Eigenvalues --- 0.19249 0.21371 0.21752 0.22972 0.23789 Eigenvalues --- 0.24590 0.26193 0.27167 0.29321 0.31658 Eigenvalues --- 0.32864 0.34170 0.36115 0.38887 0.39886 Eigenvalues --- 0.40301 0.40534 0.40601 0.40706 0.40764 Eigenvalues --- 0.40803 0.41023 0.43772 0.45207 0.53225 Eigenvalues --- 0.60266 0.65829 0.75727 Eigenvectors required to have negative eigenvalues: A44 D45 D67 A23 D46 1 -0.37875 0.37045 -0.26113 -0.25293 0.24653 R15 A37 D64 D68 R19 1 -0.22536 -0.20059 -0.19710 -0.18190 0.16312 RFO step: Lambda0=1.375242972D-03 Lambda=-4.63912706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.07321778 RMS(Int)= 0.00305761 Iteration 2 RMS(Cart)= 0.00466966 RMS(Int)= 0.00066507 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00066501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92840 -0.00082 0.00000 0.00299 0.00191 2.93031 R2 2.04509 0.00727 0.00000 -0.00505 -0.00556 2.03953 R3 2.05936 0.00042 0.00000 -0.00096 -0.00096 2.05841 R4 2.89430 0.00438 0.00000 0.00414 0.00385 2.89815 R5 2.86152 0.00763 0.00000 -0.00987 -0.00977 2.85175 R6 2.04203 0.00176 0.00000 0.00229 0.00229 2.04432 R7 2.03953 0.00475 0.00000 0.00321 0.00318 2.04271 R8 2.61845 -0.01158 0.00000 -0.04246 -0.04224 2.57620 R9 2.03071 0.00024 0.00000 -0.00046 -0.00046 2.03026 R10 2.67416 -0.00913 0.00000 -0.01677 -0.01648 2.65768 R11 2.02697 -0.00012 0.00000 0.00029 0.00029 2.02726 R12 2.02511 0.00010 0.00000 0.00021 0.00021 2.02532 R13 2.58182 -0.00072 0.00000 -0.00209 -0.00205 2.57977 R14 3.64964 0.01503 0.00000 0.05899 0.05918 3.70881 R15 3.95437 0.00230 0.00000 0.07189 0.07271 4.02708 R16 3.99565 0.02537 0.00000 0.21591 0.21576 4.21141 R17 2.02971 0.00020 0.00000 -0.00002 -0.00002 2.02969 R18 2.01734 0.00000 0.00000 -0.00291 -0.00291 2.01443 R19 2.55971 0.01901 0.00000 0.03529 0.03557 2.59528 R20 2.77184 0.00156 0.00000 0.01679 0.01653 2.78837 R21 2.02267 0.00004 0.00000 -0.00551 -0.00551 2.01716 R22 2.82633 -0.00385 0.00000 -0.01166 -0.01112 2.81521 R23 2.63598 0.00093 0.00000 -0.01074 -0.01127 2.62471 R24 2.25837 -0.00588 0.00000 -0.00587 -0.00587 2.25250 R25 2.63231 0.00097 0.00000 0.01905 0.01899 2.65131 R26 2.26371 -0.01710 0.00000 -0.04086 -0.04085 2.22286 A1 1.94658 -0.00226 0.00000 -0.00417 -0.00535 1.94123 A2 1.87336 0.00274 0.00000 -0.00008 0.00033 1.87368 A3 1.99034 -0.00423 0.00000 0.00478 0.00460 1.99495 A4 1.86679 -0.00107 0.00000 -0.00964 -0.00919 1.85760 A5 2.02664 0.00258 0.00000 0.00379 0.00465 2.03130 A6 1.73675 0.00330 0.00000 0.00470 0.00446 1.74120 A7 1.90495 0.00133 0.00000 -0.00159 -0.00240 1.90255 A8 1.92552 -0.00145 0.00000 -0.00071 0.00000 1.92552 A9 1.91864 -0.00046 0.00000 0.00964 0.00887 1.92751 A10 1.86073 0.00021 0.00000 0.01668 0.01668 1.87741 A11 1.93803 -0.00053 0.00000 -0.01767 -0.01676 1.92127 A12 1.91529 0.00091 0.00000 -0.00633 -0.00634 1.90895 A13 2.03620 0.00155 0.00000 0.03121 0.03025 2.06644 A14 2.04718 -0.00033 0.00000 -0.00310 -0.00435 2.04283 A15 2.05357 0.00100 0.00000 0.01226 0.01143 2.06500 A16 2.05817 0.00211 0.00000 0.01156 0.01130 2.06947 A17 2.11930 -0.00112 0.00000 -0.00810 -0.00824 2.11106 A18 2.10173 -0.00122 0.00000 -0.00648 -0.00666 2.09507 A19 2.10875 -0.00189 0.00000 -0.00202 -0.00222 2.10653 A20 2.06415 0.00247 0.00000 -0.00314 -0.00371 2.06044 A21 2.10558 -0.00112 0.00000 0.00090 0.00068 2.10627 A22 2.00598 0.00769 0.00000 0.07326 0.07250 2.07849 A23 1.78040 0.00232 0.00000 0.01508 0.01455 1.79495 A24 1.93376 0.00456 0.00000 0.00398 0.00259 1.93634 A25 2.11008 -0.00019 0.00000 -0.01302 -0.01388 2.09620 A26 2.01070 0.00099 0.00000 0.00441 0.00471 2.01541 A27 2.09717 0.00017 0.00000 0.00186 0.00219 2.09936 A28 2.11673 0.00648 0.00000 0.03896 0.03782 2.15455 A29 2.08583 -0.00088 0.00000 0.01248 0.01079 2.09663 A30 1.92839 -0.00042 0.00000 -0.00784 -0.00816 1.92023 A31 2.17252 0.00230 0.00000 0.03344 0.03030 2.20282 A32 1.81003 -0.00328 0.00000 -0.00479 -0.00497 1.80506 A33 2.01176 0.00933 0.00000 0.05320 0.05083 2.06260 A34 1.85182 -0.00246 0.00000 -0.00347 -0.00359 1.84823 A35 2.28838 0.00309 0.00000 -0.00230 -0.00234 2.28603 A36 2.14262 -0.00047 0.00000 0.00632 0.00628 2.14890 A37 1.99412 -0.01987 0.00000 -0.08331 -0.08315 1.91096 A38 1.37064 -0.00222 0.00000 -0.03729 -0.03838 1.33226 A39 1.89115 0.00249 0.00000 0.00109 0.00061 1.89175 A40 2.29191 -0.00536 0.00000 -0.00072 -0.00112 2.29079 A41 2.09778 0.00232 0.00000 -0.00229 -0.00179 2.09598 A42 1.89199 0.00423 0.00000 0.00743 0.00767 1.89966 A43 1.21745 -0.00809 0.00000 -0.05182 -0.05080 1.16666 A44 1.86749 -0.01472 0.00000 -0.04260 -0.04360 1.82389 D1 2.00207 -0.00036 0.00000 0.07178 0.07144 2.07350 D2 -2.24209 -0.00016 0.00000 0.09065 0.09026 -2.15183 D3 -0.12750 -0.00026 0.00000 0.08858 0.08813 -0.03937 D4 -2.24171 -0.00125 0.00000 0.05781 0.05765 -2.18406 D5 -0.20269 -0.00105 0.00000 0.07668 0.07648 -0.12621 D6 1.91190 -0.00115 0.00000 0.07461 0.07435 1.98626 D7 -0.33598 0.00224 0.00000 0.06571 0.06545 -0.27053 D8 1.70305 0.00244 0.00000 0.08458 0.08427 1.78732 D9 -2.46555 0.00234 0.00000 0.08251 0.08215 -2.38340 D10 -1.04387 0.00868 0.00000 -0.00789 -0.00764 -1.05151 D11 -0.46221 0.00143 0.00000 -0.03881 -0.03845 -0.50066 D12 -3.08726 0.00725 0.00000 0.00024 0.00026 -3.08700 D13 -2.50559 0.00000 0.00000 -0.03068 -0.03056 -2.53615 D14 1.27625 0.00259 0.00000 -0.00131 -0.00168 1.27456 D15 1.85791 -0.00465 0.00000 -0.03222 -0.03250 1.82541 D16 -0.31490 0.00051 0.00000 -0.05403 -0.05445 -0.36935 D17 -3.07680 -0.00221 0.00000 -0.03589 -0.03630 -3.11310 D18 -2.61485 0.00573 0.00000 -0.05667 -0.05603 -2.67088 D19 0.90644 0.00301 0.00000 -0.03852 -0.03789 0.86855 D20 1.67343 0.00393 0.00000 -0.04966 -0.04976 1.62367 D21 -1.08846 0.00121 0.00000 -0.03152 -0.03162 -1.12008 D22 0.88276 -0.00324 0.00000 -0.05834 -0.05812 0.82464 D23 -2.82545 0.00099 0.00000 0.01636 0.01662 -2.80883 D24 -1.19698 -0.00234 0.00000 -0.06606 -0.06632 -1.26330 D25 1.37800 0.00189 0.00000 0.00864 0.00842 1.38642 D26 3.00060 -0.00327 0.00000 -0.05869 -0.05928 2.94132 D27 -0.70761 0.00096 0.00000 0.01601 0.01546 -0.69215 D28 0.73443 0.00286 0.00000 -0.04173 -0.04337 0.69107 D29 -1.37535 0.00185 0.00000 -0.03461 -0.03528 -1.41063 D30 2.85515 0.00135 0.00000 -0.04050 -0.04178 2.81336 D31 -0.77871 0.00529 0.00000 0.04302 0.04314 -0.73557 D32 2.45837 0.00817 0.00000 0.07947 0.07969 2.53805 D33 2.93162 0.00148 0.00000 -0.02690 -0.02744 2.90418 D34 -0.11449 0.00436 0.00000 0.00955 0.00911 -0.10538 D35 -2.98324 0.00192 0.00000 0.00334 0.00336 -2.97988 D36 0.05492 -0.00402 0.00000 -0.04331 -0.04328 0.01164 D37 0.06387 -0.00092 0.00000 -0.03284 -0.03295 0.03092 D38 3.10203 -0.00686 0.00000 -0.07949 -0.07959 3.02245 D39 0.49498 0.00285 0.00000 0.04322 0.04326 0.53823 D40 -3.04492 0.00588 0.00000 0.02451 0.02454 -3.02038 D41 -2.74985 -0.00312 0.00000 -0.00352 -0.00355 -2.75340 D42 -0.00656 -0.00009 0.00000 -0.02224 -0.02227 -0.02883 D43 -0.75513 0.00016 0.00000 0.03507 0.03411 -0.72102 D44 0.35037 -0.00361 0.00000 -0.02161 -0.02213 0.32824 D45 -0.33156 0.00833 0.00000 -0.03169 -0.03006 -0.36162 D46 -2.16643 0.00475 0.00000 -0.02489 -0.02729 -2.19372 D47 0.63552 -0.00221 0.00000 0.00123 0.00167 0.63719 D48 -0.51642 0.00547 0.00000 0.00731 0.00706 -0.50936 D49 -2.86320 -0.00768 0.00000 -0.10506 -0.10597 -2.96916 D50 2.05585 0.01362 0.00000 0.08304 0.08341 2.13926 D51 -0.29092 0.00047 0.00000 -0.02934 -0.02962 -0.32054 D52 2.78058 0.01288 0.00000 0.12061 0.12032 2.90090 D53 -0.33172 0.00620 0.00000 0.09850 0.09826 -0.23346 D54 0.19685 0.00216 0.00000 0.03641 0.03657 0.23342 D55 -2.91545 -0.00452 0.00000 0.01431 0.01451 -2.90094 D56 -1.19976 0.00384 0.00000 0.07790 0.07826 -1.12150 D57 0.29068 -0.00351 0.00000 0.01128 0.01162 0.30230 D58 -2.77540 0.00514 0.00000 0.04214 0.04241 -2.73299 D59 2.65022 -0.00480 0.00000 -0.01473 -0.01531 2.63492 D60 -2.14252 -0.01215 0.00000 -0.08135 -0.08194 -2.22446 D61 1.07459 -0.00350 0.00000 -0.05049 -0.05116 1.02343 D62 0.00026 -0.00473 0.00000 -0.02903 -0.02915 -0.02889 D63 3.11561 0.00133 0.00000 -0.00939 -0.00943 3.10618 D64 1.77832 -0.01800 0.00000 -0.08873 -0.08924 1.68909 D65 -0.17613 0.00382 0.00000 0.00972 0.00958 -0.16655 D66 2.89985 -0.00409 0.00000 -0.01703 -0.01713 2.88272 D67 0.82543 -0.01028 0.00000 0.01557 0.01576 0.84118 D68 -2.23322 -0.00073 0.00000 0.04934 0.04944 -2.18378 Item Value Threshold Converged? Maximum Force 0.025372 0.000450 NO RMS Force 0.005948 0.000300 NO Maximum Displacement 0.312237 0.001800 NO RMS Displacement 0.075604 0.001200 NO Predicted change in Energy=-2.111902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244538 -1.390902 0.259974 2 6 0 -2.420632 -0.599529 -0.788562 3 6 0 -2.768202 0.865186 -0.683070 4 6 0 -2.795095 1.437729 0.553851 5 6 0 -3.380395 0.722126 1.613684 6 1 0 -2.529490 1.485913 -1.526857 7 1 0 -1.362284 -0.699252 -0.587898 8 1 0 -2.632191 -0.960323 -1.785324 9 1 0 -3.890576 -2.113277 -0.215040 10 1 0 -2.539604 -1.959146 0.865500 11 1 0 -2.490918 2.456463 0.697074 12 1 0 -3.553846 1.192044 2.561181 13 6 0 -3.881142 -0.520260 1.350274 14 1 0 -4.433654 -1.052165 2.102222 15 6 0 -5.695190 0.398737 0.304984 16 1 0 -5.981413 1.241046 0.892293 17 6 0 -5.120523 0.502756 -0.938023 18 1 0 -5.271732 1.293910 -1.638474 19 6 0 -6.446282 -0.866991 0.409971 20 6 0 -5.136547 -0.898071 -1.444737 21 8 0 -6.048646 -1.636490 -0.675804 22 8 0 -7.247286 -1.236443 1.211653 23 8 0 -4.476946 -1.437018 -2.255977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550652 0.000000 3 C 2.491217 1.509080 0.000000 4 C 2.879152 2.468342 1.363269 0.000000 5 C 2.513141 2.904945 2.381245 1.406382 0.000000 6 H 3.461232 2.214948 1.074366 2.098145 3.342216 7 H 2.177188 1.081809 2.105500 2.814822 3.307575 8 H 2.177984 1.080955 2.136807 3.353942 3.865709 9 H 1.079273 2.186573 3.217145 3.794854 3.412335 10 H 1.089263 2.144443 3.229114 3.420696 2.907909 11 H 3.944771 3.398697 2.124581 1.072780 2.153896 12 H 3.473159 3.964175 3.353988 2.159962 1.071754 13 C 1.533635 2.591138 2.700479 2.376449 1.365158 14 H 2.218697 3.551587 3.769326 3.358855 2.120409 15 C 3.034886 3.593760 3.124274 3.090629 2.678722 16 H 3.849346 4.346510 3.598300 3.210272 2.748632 17 C 2.922406 2.920065 2.393694 2.916758 3.096349 18 H 3.862880 3.526504 2.713718 3.310695 3.805342 19 C 3.247791 4.208785 4.209923 4.320139 3.657032 20 C 2.593959 2.809963 3.049307 3.864287 3.881115 21 O 2.966313 3.774982 4.125500 4.642032 4.233720 22 O 4.117225 5.263375 5.298020 5.235065 4.353213 23 O 2.801957 2.661414 3.270166 4.357514 4.564932 6 7 8 9 10 6 H 0.000000 7 H 2.649332 0.000000 8 H 2.461995 1.764838 0.000000 9 H 4.065414 2.920745 2.319188 0.000000 10 H 4.194271 2.255167 2.834270 1.736792 0.000000 11 H 2.426793 3.589360 4.225717 4.865544 4.419089 12 H 4.224656 4.277457 4.937027 4.329658 3.719412 13 C 3.758933 3.183268 3.403750 2.233383 2.026110 14 H 4.820570 4.098122 4.285642 2.605877 2.437113 15 C 3.815658 4.558168 3.949480 3.136442 3.978883 16 H 4.222323 5.224182 4.820057 4.104786 4.699787 17 C 2.833156 3.961284 3.008374 2.979782 3.996848 18 H 2.751220 4.512227 3.474235 3.942421 4.931205 19 C 4.962733 5.183716 4.401741 2.911271 4.081965 20 C 3.533677 3.875406 2.528177 2.131038 3.634169 21 O 4.781019 4.779972 3.655188 2.257630 3.846179 22 O 6.096577 6.177395 5.509739 3.751239 4.775394 23 O 3.587161 3.609419 1.962620 2.228582 3.710731 11 12 13 14 15 11 H 0.000000 12 H 2.490676 0.000000 13 C 3.349668 2.122594 0.000000 14 H 4.249605 2.453810 1.074067 0.000000 15 C 3.828228 3.210158 2.286473 2.631854 0.000000 16 H 3.701202 2.946298 2.779044 3.019654 1.065993 17 C 3.661329 3.895385 2.796235 3.483197 1.373364 18 H 3.813035 4.538569 3.762655 4.494358 2.181211 19 C 5.174232 4.151328 2.753968 2.636034 1.475544 20 C 4.779080 4.787579 3.087211 3.619216 2.248404 21 O 5.594147 4.970181 3.170021 3.266047 2.286706 22 O 6.043623 4.621718 3.444279 2.956957 2.429993 23 O 5.274847 5.564988 3.768352 4.375372 3.378259 16 17 18 19 20 16 H 0.000000 17 C 2.153197 0.000000 18 H 2.628920 1.067437 0.000000 19 C 2.211913 2.334723 3.200810 0.000000 20 C 3.278922 1.489743 2.204675 2.270751 0.000000 21 O 3.277753 2.346602 3.180813 1.388938 1.403012 22 O 2.800425 3.488416 4.292869 1.191972 3.409710 23 O 4.398528 2.431855 2.910492 3.363107 1.176285 21 22 23 21 O 0.000000 22 O 2.271403 0.000000 23 O 2.237627 4.442912 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 0.746836 0.283678 -1.436141 2 6 0 1.821893 1.054114 -0.626695 3 6 0 2.077502 0.324854 0.669517 4 6 0 2.270322 -1.024053 0.627435 5 6 0 1.444373 -1.795793 -0.209307 6 1 0 2.546160 0.882231 1.459423 7 1 0 2.754574 1.083933 -1.173986 8 1 0 1.491608 2.063564 -0.425728 9 1 0 -0.128266 0.893083 -1.602425 10 1 0 1.167908 0.074511 -2.418710 11 1 0 2.949627 -1.505718 1.303749 12 1 0 1.463858 -2.866271 -0.160783 13 6 0 0.497137 -1.149206 -0.949797 14 1 0 -0.224570 -1.709526 -1.514421 15 6 0 -0.803148 -0.860780 0.908704 16 1 0 -0.738758 -1.770564 1.460507 17 6 0 -0.226294 0.315988 1.319296 18 1 0 -0.050026 0.613157 2.329267 19 6 0 -1.991989 -0.578917 0.081395 20 6 0 -0.788653 1.323894 0.377377 21 8 0 -1.922276 0.771165 -0.237304 22 8 0 -2.878612 -1.288647 -0.280517 23 8 0 -0.389110 2.377348 0.039372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3371591 0.8656108 0.6804019 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2486335551 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.016330 -0.011109 -0.023979 Ang= 3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.558122410 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0016 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 0.016624976 -0.007149018 0.019343835 2 6 -0.010030794 0.001440006 -0.001879908 3 6 0.006473743 0.007448907 -0.007951264 4 6 -0.006348153 0.000243136 0.011302099 5 6 0.013224024 0.001388908 -0.002170656 6 1 0.001278035 -0.001085797 -0.000886461 7 1 0.001023875 0.000775778 0.000340453 8 1 0.006057561 -0.000872695 0.007389026 9 1 0.002271887 0.002071102 0.014549869 10 1 0.000196870 -0.004865664 -0.004542415 11 1 -0.008515257 0.002914629 -0.001508222 12 1 -0.001376094 0.000956439 -0.000472473 13 6 -0.010479238 -0.003158607 0.000797442 14 1 0.001636786 -0.000026053 0.001502149 15 6 0.003573609 0.013487709 -0.004606885 16 1 0.000377446 -0.003352195 0.004466114 17 6 -0.012924778 -0.014636963 -0.004773832 18 1 0.016325054 0.006725546 0.004052687 19 6 0.003108478 -0.003999635 0.004179358 20 6 -0.022573814 0.012643154 0.000527917 21 8 0.002293858 0.001337224 0.004493110 22 8 0.000663538 0.000098728 -0.000829613 23 8 -0.002881614 -0.012384640 -0.043322330 ------------------------------------------------------------------- Cartesian Forces: Max 0.043322330 RMS 0.009050521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024225823 RMS 0.005184004 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40543 -0.00576 0.00959 0.01227 0.01683 Eigenvalues --- 0.01809 0.01891 0.02207 0.02368 0.02545 Eigenvalues --- 0.02844 0.03470 0.03794 0.04020 0.04358 Eigenvalues --- 0.04484 0.05042 0.05379 0.05766 0.05898 Eigenvalues --- 0.06355 0.06810 0.07108 0.07378 0.07696 Eigenvalues --- 0.08198 0.09487 0.10471 0.11854 0.12170 Eigenvalues --- 0.12675 0.14294 0.16213 0.17754 0.18466 Eigenvalues --- 0.19176 0.21298 0.21708 0.22903 0.23875 Eigenvalues --- 0.24565 0.26153 0.27135 0.29226 0.31599 Eigenvalues --- 0.32859 0.34129 0.36010 0.38871 0.39881 Eigenvalues --- 0.40299 0.40546 0.40599 0.40705 0.40762 Eigenvalues --- 0.40809 0.41018 0.43744 0.48538 0.53134 Eigenvalues --- 0.60200 0.65815 0.75588 Eigenvectors required to have negative eigenvalues: D45 A44 D67 D46 A23 1 0.37514 -0.37083 -0.26468 0.23939 -0.23572 R15 D64 A37 D68 R19 1 -0.21654 -0.21555 -0.21070 -0.18432 0.17011 RFO step: Lambda0=2.795913168D-03 Lambda=-3.19886015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.04090328 RMS(Int)= 0.00136212 Iteration 2 RMS(Cart)= 0.00261053 RMS(Int)= 0.00062658 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00062658 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93031 0.00006 0.00000 0.00652 0.00578 2.93609 R2 2.03953 0.00291 0.00000 0.01170 0.01166 2.05119 R3 2.05841 0.00014 0.00000 -0.00205 -0.00205 2.05636 R4 2.89815 0.00299 0.00000 0.00952 0.00959 2.90774 R5 2.85175 0.00815 0.00000 -0.01136 -0.01159 2.84016 R6 2.04432 0.00099 0.00000 0.00085 0.00085 2.04517 R7 2.04271 0.00307 0.00000 -0.00949 -0.00978 2.03293 R8 2.57620 0.00828 0.00000 -0.00918 -0.00930 2.56690 R9 2.03026 0.00035 0.00000 -0.00015 -0.00015 2.03011 R10 2.65768 -0.00400 0.00000 0.00499 0.00522 2.66290 R11 2.02726 0.00015 0.00000 0.00042 0.00042 2.02768 R12 2.02532 0.00022 0.00000 0.00099 0.00099 2.02632 R13 2.57977 0.00447 0.00000 0.01768 0.01802 2.59780 R14 3.70881 0.00907 0.00000 0.08456 0.08481 3.79362 R15 4.02708 0.00280 0.00000 0.12323 0.12287 4.14994 R16 4.21141 0.02423 0.00000 0.17137 0.17156 4.38297 R17 2.02969 0.00022 0.00000 0.00197 0.00197 2.03166 R18 2.01443 -0.00029 0.00000 -0.00173 -0.00173 2.01270 R19 2.59528 -0.00131 0.00000 -0.02000 -0.01975 2.57553 R20 2.78837 0.00296 0.00000 0.02701 0.02691 2.81528 R21 2.01716 0.00001 0.00000 -0.00541 -0.00541 2.01176 R22 2.81521 -0.00187 0.00000 0.00137 0.00178 2.81699 R23 2.62471 0.00108 0.00000 -0.02255 -0.02298 2.60173 R24 2.25250 -0.00103 0.00000 0.00118 0.00118 2.25369 R25 2.65131 -0.00033 0.00000 0.02943 0.02928 2.68059 R26 2.22286 0.01844 0.00000 0.04683 0.04763 2.27048 A1 1.94123 -0.00051 0.00000 -0.00028 -0.00086 1.94038 A2 1.87368 0.00137 0.00000 -0.00609 -0.00566 1.86802 A3 1.99495 0.00119 0.00000 -0.00737 -0.00784 1.98711 A4 1.85760 0.00177 0.00000 -0.01032 -0.01013 1.84746 A5 2.03130 -0.00484 0.00000 0.01100 0.01172 2.04301 A6 1.74120 0.00202 0.00000 0.01218 0.01195 1.75316 A7 1.90255 -0.00080 0.00000 0.02647 0.02580 1.92835 A8 1.92552 -0.00207 0.00000 -0.00574 -0.00547 1.92005 A9 1.92751 0.00161 0.00000 -0.00028 -0.00082 1.92669 A10 1.87741 0.00263 0.00000 0.00015 0.00012 1.87753 A11 1.92127 -0.00087 0.00000 -0.01069 -0.01005 1.91122 A12 1.90895 -0.00050 0.00000 -0.00989 -0.00984 1.89911 A13 2.06644 0.00080 0.00000 0.02644 0.02477 2.09122 A14 2.04283 -0.00005 0.00000 -0.00081 -0.00181 2.04102 A15 2.06500 0.00113 0.00000 0.01005 0.00958 2.07457 A16 2.06947 0.00042 0.00000 0.00573 0.00484 2.07431 A17 2.11106 0.00015 0.00000 -0.00162 -0.00130 2.10976 A18 2.09507 -0.00068 0.00000 -0.00685 -0.00658 2.08849 A19 2.10653 -0.00079 0.00000 -0.00657 -0.00680 2.09973 A20 2.06044 0.00081 0.00000 0.00660 0.00588 2.06633 A21 2.10627 -0.00058 0.00000 -0.00655 -0.00671 2.09956 A22 2.07849 0.00357 0.00000 0.07106 0.07003 2.14852 A23 1.79495 -0.00677 0.00000 -0.03148 -0.03215 1.76280 A24 1.93634 0.00168 0.00000 0.01061 0.00919 1.94553 A25 2.09620 0.00044 0.00000 -0.00762 -0.00808 2.08812 A26 2.01541 -0.00005 0.00000 -0.00192 -0.00206 2.01335 A27 2.09936 -0.00001 0.00000 -0.00140 -0.00129 2.09807 A28 2.15455 0.00429 0.00000 0.02185 0.02115 2.17570 A29 2.09663 -0.00080 0.00000 0.00708 0.00615 2.10278 A30 1.92023 -0.00132 0.00000 -0.00330 -0.00325 1.91698 A31 2.20282 0.00085 0.00000 0.02306 0.01999 2.22281 A32 1.80506 0.00115 0.00000 0.01644 0.01583 1.82089 A33 2.06260 0.00386 0.00000 0.02995 0.02755 2.09015 A34 1.84823 0.00044 0.00000 0.00267 0.00256 1.85079 A35 2.28603 0.00008 0.00000 -0.01703 -0.01701 2.26902 A36 2.14890 -0.00050 0.00000 0.01428 0.01430 2.16319 A37 1.91096 -0.01022 0.00000 -0.00830 -0.00940 1.90156 A38 1.33226 -0.00334 0.00000 -0.02167 -0.02125 1.31101 A39 1.89175 0.00168 0.00000 -0.01359 -0.01329 1.87846 A40 2.29079 -0.00483 0.00000 0.04754 0.04775 2.33854 A41 2.09598 0.00254 0.00000 -0.03247 -0.03311 2.06288 A42 1.89966 -0.00148 0.00000 0.00505 0.00490 1.90455 A43 1.16666 -0.00458 0.00000 -0.04362 -0.04267 1.12399 A44 1.82389 -0.02275 0.00000 -0.11675 -0.11597 1.70792 D1 2.07350 -0.00557 0.00000 0.06445 0.06429 2.13779 D2 -2.15183 -0.00407 0.00000 0.07718 0.07688 -2.07495 D3 -0.03937 -0.00500 0.00000 0.06084 0.06052 0.02115 D4 -2.18406 -0.00292 0.00000 0.04835 0.04844 -2.13562 D5 -0.12621 -0.00142 0.00000 0.06109 0.06103 -0.06518 D6 1.98626 -0.00234 0.00000 0.04474 0.04467 2.03093 D7 -0.27053 0.00091 0.00000 0.05577 0.05562 -0.21491 D8 1.78732 0.00241 0.00000 0.06851 0.06821 1.85553 D9 -2.38340 0.00148 0.00000 0.05216 0.05185 -2.33155 D10 -1.05151 0.00589 0.00000 0.00782 0.00928 -1.04223 D11 -0.50066 0.00577 0.00000 -0.01536 -0.01539 -0.51605 D12 -3.08700 0.00350 0.00000 0.02125 0.02228 -3.06472 D13 -2.53615 0.00337 0.00000 -0.00193 -0.00239 -2.53854 D14 1.27456 0.00229 0.00000 0.00748 0.00836 1.28292 D15 1.82541 0.00217 0.00000 -0.01570 -0.01631 1.80910 D16 -0.36935 0.00019 0.00000 -0.03145 -0.03151 -0.40086 D17 -3.11310 -0.00079 0.00000 -0.00250 -0.00259 -3.11569 D18 -2.67088 0.00479 0.00000 -0.03468 -0.03408 -2.70496 D19 0.86855 0.00381 0.00000 -0.00573 -0.00515 0.86340 D20 1.62367 0.00341 0.00000 -0.03446 -0.03440 1.58927 D21 -1.12008 0.00242 0.00000 -0.00550 -0.00547 -1.12555 D22 0.82464 -0.00415 0.00000 -0.07755 -0.07775 0.74689 D23 -2.80883 0.00010 0.00000 -0.00007 -0.00010 -2.80893 D24 -1.26330 -0.00274 0.00000 -0.08559 -0.08597 -1.34926 D25 1.38642 0.00151 0.00000 -0.00811 -0.00832 1.37810 D26 2.94132 -0.00322 0.00000 -0.06771 -0.06864 2.87268 D27 -0.69215 0.00104 0.00000 0.00977 0.00901 -0.68314 D28 0.69107 0.00489 0.00000 -0.04409 -0.04509 0.64597 D29 -1.41063 0.00541 0.00000 -0.06997 -0.07019 -1.48081 D30 2.81336 0.00303 0.00000 -0.05787 -0.05873 2.75463 D31 -0.73557 0.00585 0.00000 0.08368 0.08340 -0.65217 D32 2.53805 0.00683 0.00000 0.10793 0.10806 2.64611 D33 2.90418 0.00187 0.00000 0.00820 0.00737 2.91155 D34 -0.10538 0.00285 0.00000 0.03245 0.03203 -0.07335 D35 -2.97988 -0.00005 0.00000 -0.00504 -0.00475 -2.98463 D36 0.01164 -0.00435 0.00000 -0.05442 -0.05438 -0.04274 D37 0.03092 -0.00095 0.00000 -0.02866 -0.02870 0.00222 D38 3.02245 -0.00526 0.00000 -0.07804 -0.07833 2.94411 D39 0.53823 0.00188 0.00000 0.02810 0.02853 0.56676 D40 -3.02038 0.00291 0.00000 -0.00247 -0.00209 -3.02247 D41 -2.75340 -0.00245 0.00000 -0.02128 -0.02110 -2.77451 D42 -0.02883 -0.00142 0.00000 -0.05184 -0.05173 -0.08056 D43 -0.72102 0.00007 0.00000 0.03422 0.03360 -0.68742 D44 0.32824 0.00023 0.00000 0.06742 0.06826 0.39649 D45 -0.36162 0.01714 0.00000 0.01916 0.01980 -0.34183 D46 -2.19372 0.01474 0.00000 0.03896 0.03870 -2.15503 D47 0.63719 -0.00402 0.00000 -0.02037 -0.01949 0.61770 D48 -0.50936 0.00658 0.00000 0.07541 0.07535 -0.43401 D49 -2.96916 -0.00305 0.00000 -0.03145 -0.03192 -3.00109 D50 2.13926 0.01056 0.00000 0.12874 0.12875 2.26801 D51 -0.32054 0.00093 0.00000 0.02188 0.02148 -0.29906 D52 2.90090 0.00603 0.00000 0.02851 0.02857 2.92947 D53 -0.23346 0.00306 0.00000 0.04193 0.04165 -0.19181 D54 0.23342 0.00054 0.00000 -0.02773 -0.02728 0.20614 D55 -2.90094 -0.00243 0.00000 -0.01430 -0.01420 -2.91514 D56 -1.12150 0.00445 0.00000 0.01972 0.01936 -1.10214 D57 0.30230 -0.00160 0.00000 -0.01063 -0.01043 0.29187 D58 -2.73299 0.00518 0.00000 -0.02451 -0.02457 -2.75756 D59 2.63492 -0.00291 0.00000 -0.07384 -0.07468 2.56024 D60 -2.22446 -0.00896 0.00000 -0.10419 -0.10447 -2.32894 D61 1.02343 -0.00218 0.00000 -0.11807 -0.11861 0.90482 D62 -0.02889 -0.00201 0.00000 0.01957 0.01935 -0.00954 D63 3.10618 0.00067 0.00000 0.00731 0.00711 3.11330 D64 1.68909 -0.00955 0.00000 -0.01653 -0.01742 1.67167 D65 -0.16655 0.00252 0.00000 -0.00384 -0.00405 -0.17060 D66 2.88272 -0.00389 0.00000 0.01381 0.01307 2.89579 D67 0.84118 -0.01032 0.00000 0.00254 0.00385 0.84504 D68 -2.18378 -0.00278 0.00000 -0.01438 -0.01309 -2.19687 Item Value Threshold Converged? Maximum Force 0.024226 0.000450 NO RMS Force 0.005184 0.000300 NO Maximum Displacement 0.183588 0.001800 NO RMS Displacement 0.041728 0.001200 NO Predicted change in Energy=-1.416523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248427 -1.403631 0.271051 2 6 0 -2.445683 -0.593351 -0.783971 3 6 0 -2.748260 0.873768 -0.662063 4 6 0 -2.823576 1.448066 0.566599 5 6 0 -3.397558 0.716202 1.625190 6 1 0 -2.514337 1.491071 -1.509596 7 1 0 -1.383667 -0.722659 -0.620623 8 1 0 -2.687223 -0.928596 -1.777233 9 1 0 -3.871911 -2.155084 -0.203054 10 1 0 -2.524320 -1.952731 0.869621 11 1 0 -2.588069 2.485734 0.704851 12 1 0 -3.600756 1.192140 2.564326 13 6 0 -3.904892 -0.532914 1.356651 14 1 0 -4.446065 -1.071236 2.113752 15 6 0 -5.657815 0.416876 0.280023 16 1 0 -5.903062 1.254071 0.891042 17 6 0 -5.112260 0.500169 -0.966158 18 1 0 -5.182223 1.314004 -1.648870 19 6 0 -6.402610 -0.865636 0.421089 20 6 0 -5.145369 -0.899606 -1.477706 21 8 0 -6.050290 -1.631896 -0.667134 22 8 0 -7.174537 -1.215647 1.260084 23 8 0 -4.534220 -1.493073 -2.324976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553713 0.000000 3 C 2.511457 1.502948 0.000000 4 C 2.898279 2.476736 1.358345 0.000000 5 C 2.519846 2.902593 2.382843 1.409147 0.000000 6 H 3.476909 2.208180 1.074288 2.099539 3.347743 7 H 2.176267 1.082258 2.100575 2.862670 3.342118 8 H 2.176253 1.075779 2.120341 3.340757 3.845310 9 H 1.085444 2.193308 3.263009 3.830674 3.436825 10 H 1.088177 2.142070 3.222624 3.427359 2.908028 11 H 3.968805 3.423102 2.119563 1.073002 2.152566 12 H 3.481562 3.966518 3.352267 2.158800 1.072280 13 C 1.538708 2.591371 2.718779 2.391172 1.374696 14 H 2.222694 3.553406 3.790875 3.372393 2.129083 15 C 3.019847 3.531349 3.092214 3.029586 2.647231 16 H 3.807211 4.262874 3.536883 3.102601 2.665676 17 C 2.937518 2.887838 2.412581 2.913062 3.114796 18 H 3.848533 3.445969 2.663038 3.238749 3.776489 19 C 3.203251 4.145308 4.189633 4.264256 3.603111 20 C 2.628799 2.804169 3.091321 3.883487 3.910709 21 O 2.963567 3.753054 4.145091 4.628169 4.219632 22 O 4.053130 5.189169 5.258539 5.148510 4.258041 23 O 2.898382 2.747032 3.399540 4.465178 4.666552 6 7 8 9 10 6 H 0.000000 7 H 2.639941 0.000000 8 H 2.440555 1.754826 0.000000 9 H 4.104206 2.901304 2.320732 0.000000 10 H 4.185755 2.243880 2.842750 1.734237 0.000000 11 H 2.428697 3.674405 4.222348 4.899973 4.441979 12 H 4.226879 4.327337 4.917438 4.351532 3.731079 13 C 3.774325 3.209703 3.385337 2.250601 2.039376 14 H 4.840004 4.120267 4.272427 2.621444 2.453161 15 C 3.773339 4.514205 3.855776 3.168248 3.972587 16 H 4.159650 5.159218 4.714376 4.116425 4.658318 17 C 2.833093 3.939176 2.929166 3.028393 4.010515 18 H 2.677381 4.431063 3.357195 3.980186 4.907016 19 C 4.939664 5.127904 4.317485 2.908035 4.052664 20 C 3.555093 3.862164 2.476497 2.196056 3.672726 21 O 4.792247 4.754603 3.610702 2.287888 3.859665 22 O 6.059284 6.108542 5.426203 3.732379 4.724434 23 O 3.694576 3.663925 2.007500 2.319368 3.802162 11 12 13 14 15 11 H 0.000000 12 H 2.481243 0.000000 13 C 3.357246 2.127625 0.000000 14 H 4.253138 2.457730 1.075110 0.000000 15 C 3.726123 3.170263 2.265826 2.654312 0.000000 16 H 3.541305 2.846810 2.720807 3.004148 1.065075 17 C 3.620259 3.902279 2.814327 3.521217 1.362914 18 H 3.693588 4.501879 3.751779 4.515376 2.179830 19 C 5.085561 4.083907 2.687858 2.595274 1.489784 20 C 4.771150 4.806169 3.115579 3.662929 2.255069 21 O 5.551954 4.941430 3.147412 3.259018 2.290984 22 O 5.919814 4.502266 3.341562 2.862545 2.434358 23 O 5.366401 5.655705 3.856467 4.459599 3.419998 16 17 18 19 20 16 H 0.000000 17 C 2.154745 0.000000 18 H 2.640900 1.064575 0.000000 19 C 2.227905 2.335568 3.244212 0.000000 20 C 3.289892 1.490687 2.220524 2.277549 0.000000 21 O 3.283046 2.348407 3.224232 1.376776 1.418505 22 O 2.802204 3.486139 4.339409 1.192599 3.422411 23 O 4.445593 2.480631 2.959174 3.380152 1.201488 21 22 23 21 O 0.000000 22 O 2.269661 0.000000 23 O 2.250818 4.461042 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 0.716502 0.276376 -1.459290 2 6 0 1.768127 1.078388 -0.643886 3 6 0 2.096809 0.364154 0.637008 4 6 0 2.279489 -0.981842 0.632116 5 6 0 1.468665 -1.775013 -0.204030 6 1 0 2.553195 0.946620 1.415814 7 1 0 2.685101 1.170393 -1.211317 8 1 0 1.397797 2.063517 -0.421004 9 1 0 -0.166584 0.875753 -1.657017 10 1 0 1.158341 0.068288 -2.431712 11 1 0 2.922364 -1.452967 1.350508 12 1 0 1.490743 -2.844018 -0.123264 13 6 0 0.489480 -1.155518 -0.943767 14 1 0 -0.215647 -1.740873 -1.505920 15 6 0 -0.731452 -0.848628 0.940141 16 1 0 -0.603315 -1.761858 1.473036 17 6 0 -0.215436 0.352542 1.325437 18 1 0 0.046768 0.656590 2.311400 19 6 0 -1.935721 -0.632217 0.090224 20 6 0 -0.827288 1.335260 0.386261 21 8 0 -1.943043 0.707949 -0.225072 22 8 0 -2.772777 -1.404248 -0.264174 23 8 0 -0.524657 2.438492 0.019019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3022810 0.8801717 0.6826347 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.8565753550 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.26D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.006013 -0.004370 -0.014805 Ang= 1.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.568996437 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0019 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 0.013612772 -0.004713162 0.015586457 2 6 -0.006728033 0.000214363 -0.000983210 3 6 0.006956716 0.009008159 -0.003419081 4 6 -0.002767624 -0.000383264 0.007209379 5 6 0.003252754 -0.007586789 -0.004069616 6 1 0.001579637 -0.000693129 -0.000331078 7 1 0.001190564 0.000691477 0.000477643 8 1 0.005039081 -0.003280380 0.002741630 9 1 0.001202184 0.006606119 0.013847695 10 1 0.000170657 -0.003960527 -0.003224704 11 1 -0.005959772 0.001445039 -0.001207168 12 1 -0.000774289 0.000307447 -0.000266643 13 6 0.003123386 0.002613195 0.002778379 14 1 0.000342535 0.001489617 0.000349808 15 6 -0.003273278 0.003222882 -0.001133507 16 1 -0.001245715 -0.002697700 0.002328259 17 6 -0.010031080 -0.015768360 -0.009351794 18 1 0.014236514 0.004729174 0.003017811 19 6 0.000297931 0.006153132 0.005693916 20 6 -0.007505875 -0.016345495 -0.023216155 21 8 0.007936601 0.003189269 -0.000967136 22 8 0.001259330 -0.001483674 -0.001293979 23 8 -0.021914995 0.017242607 -0.004566908 ------------------------------------------------------------------- Cartesian Forces: Max 0.023216155 RMS 0.007302226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023348436 RMS 0.004071182 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40737 -0.00324 0.00720 0.01344 0.01446 Eigenvalues --- 0.01708 0.01989 0.02185 0.02367 0.02778 Eigenvalues --- 0.02905 0.03442 0.03759 0.04109 0.04335 Eigenvalues --- 0.04519 0.04986 0.05317 0.05660 0.05941 Eigenvalues --- 0.06291 0.06962 0.07116 0.07251 0.07464 Eigenvalues --- 0.08837 0.09469 0.10330 0.11741 0.12039 Eigenvalues --- 0.12620 0.14217 0.16098 0.17632 0.18376 Eigenvalues --- 0.19104 0.21314 0.21831 0.22842 0.23790 Eigenvalues --- 0.24504 0.26153 0.27209 0.29131 0.31493 Eigenvalues --- 0.32835 0.34060 0.35899 0.38793 0.39875 Eigenvalues --- 0.40297 0.40545 0.40595 0.40704 0.40759 Eigenvalues --- 0.40804 0.41015 0.43700 0.50028 0.52964 Eigenvalues --- 0.60404 0.65815 0.76270 Eigenvectors required to have negative eigenvalues: D45 A44 D67 R15 D46 1 0.37249 -0.34685 -0.26281 -0.24041 0.23074 A23 D64 A37 D68 R19 1 -0.22264 -0.20782 -0.20195 -0.17643 0.17000 RFO step: Lambda0=8.568834824D-06 Lambda=-2.81901683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04045777 RMS(Int)= 0.00143078 Iteration 2 RMS(Cart)= 0.00219661 RMS(Int)= 0.00047542 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00047541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93609 0.00057 0.00000 0.00086 0.00011 2.93621 R2 2.05119 0.00494 0.00000 -0.01388 -0.01430 2.03690 R3 2.05636 0.00034 0.00000 -0.00155 -0.00155 2.05481 R4 2.90774 -0.00124 0.00000 0.00236 0.00217 2.90990 R5 2.84016 0.00672 0.00000 0.01002 0.01015 2.85031 R6 2.04517 0.00116 0.00000 0.00186 0.00186 2.04703 R7 2.03293 0.00553 0.00000 0.00881 0.00872 2.04165 R8 2.56690 0.00382 0.00000 0.03971 0.03987 2.60677 R9 2.03011 0.00021 0.00000 0.00025 0.00025 2.03036 R10 2.66290 -0.00207 0.00000 -0.00711 -0.00704 2.65586 R11 2.02768 -0.00007 0.00000 -0.00024 -0.00024 2.02744 R12 2.02632 0.00005 0.00000 0.00073 0.00073 2.02705 R13 2.59780 -0.00613 0.00000 -0.00920 -0.00928 2.58851 R14 3.79362 0.01072 0.00000 0.06077 0.06094 3.85456 R15 4.14994 0.00969 0.00000 0.13379 0.13547 4.28541 R16 4.38297 0.01351 0.00000 0.20787 0.20672 4.58969 R17 2.03166 -0.00067 0.00000 -0.00021 -0.00021 2.03146 R18 2.01270 -0.00050 0.00000 -0.00201 -0.00201 2.01069 R19 2.57553 0.00342 0.00000 0.00849 0.00860 2.58413 R20 2.81528 -0.00490 0.00000 0.00023 0.00037 2.81565 R21 2.01176 0.00074 0.00000 -0.00424 -0.00424 2.00752 R22 2.81699 -0.00700 0.00000 0.00745 0.00748 2.82447 R23 2.60173 0.00246 0.00000 0.00811 0.00801 2.60974 R24 2.25369 -0.00129 0.00000 -0.00176 -0.00176 2.25193 R25 2.68059 -0.00528 0.00000 -0.02476 -0.02494 2.65564 R26 2.27048 -0.02335 0.00000 -0.04454 -0.04437 2.22612 A1 1.94038 -0.00322 0.00000 0.00128 0.00081 1.94119 A2 1.86802 0.00254 0.00000 0.00204 0.00219 1.87021 A3 1.98711 -0.00028 0.00000 0.00842 0.00820 1.99531 A4 1.84746 -0.00017 0.00000 0.00892 0.00906 1.85652 A5 2.04301 0.00185 0.00000 -0.01856 -0.01814 2.02487 A6 1.75316 -0.00011 0.00000 -0.00002 -0.00003 1.75313 A7 1.92835 -0.00022 0.00000 -0.00411 -0.00461 1.92375 A8 1.92005 -0.00042 0.00000 0.00019 0.00057 1.92063 A9 1.92669 -0.00116 0.00000 0.00566 0.00534 1.93203 A10 1.87753 -0.00029 0.00000 0.01782 0.01784 1.89537 A11 1.91122 0.00201 0.00000 -0.00149 -0.00098 1.91024 A12 1.89911 0.00012 0.00000 -0.01808 -0.01815 1.88096 A13 2.09122 -0.00162 0.00000 0.00011 -0.00015 2.09106 A14 2.04102 0.00063 0.00000 0.00822 0.00827 2.04930 A15 2.07457 0.00196 0.00000 -0.00024 -0.00025 2.07432 A16 2.07431 -0.00051 0.00000 0.00244 0.00219 2.07650 A17 2.10976 0.00034 0.00000 -0.00507 -0.00511 2.10465 A18 2.08849 -0.00004 0.00000 -0.00120 -0.00125 2.08724 A19 2.09973 -0.00134 0.00000 -0.00023 -0.00019 2.09954 A20 2.06633 0.00232 0.00000 -0.00587 -0.00639 2.05993 A21 2.09956 -0.00140 0.00000 0.00001 -0.00003 2.09953 A22 2.14852 0.00612 0.00000 0.04726 0.04746 2.19598 A23 1.76280 0.01246 0.00000 0.01966 0.01926 1.78206 A24 1.94553 0.00647 0.00000 -0.00327 -0.00328 1.94225 A25 2.08812 0.00170 0.00000 -0.00918 -0.01008 2.07804 A26 2.01335 0.00015 0.00000 -0.00622 -0.00612 2.00723 A27 2.09807 -0.00139 0.00000 -0.00112 -0.00121 2.09686 A28 2.17570 0.00336 0.00000 0.02300 0.02290 2.19860 A29 2.10278 -0.00183 0.00000 -0.00799 -0.00845 2.09433 A30 1.91698 -0.00041 0.00000 -0.00045 -0.00053 1.91644 A31 2.22281 -0.00130 0.00000 0.01223 0.01087 2.23368 A32 1.82089 0.00093 0.00000 0.00215 0.00130 1.82219 A33 2.09015 0.00296 0.00000 0.02702 0.02622 2.11637 A34 1.85079 -0.00221 0.00000 0.00007 -0.00001 1.85078 A35 2.26902 0.00312 0.00000 0.00475 0.00474 2.27376 A36 2.16319 -0.00086 0.00000 -0.00455 -0.00456 2.15863 A37 1.90156 -0.00870 0.00000 -0.08082 -0.08146 1.82010 A38 1.31101 0.00197 0.00000 0.01381 0.01347 1.32448 A39 1.87846 0.00036 0.00000 0.00872 0.00875 1.88721 A40 2.33854 -0.00765 0.00000 -0.05230 -0.05305 2.28549 A41 2.06288 0.00707 0.00000 0.04107 0.04130 2.10418 A42 1.90455 0.00194 0.00000 0.00569 0.00520 1.90976 A43 1.12399 -0.00503 0.00000 -0.04200 -0.04133 1.08265 A44 1.70792 0.00254 0.00000 -0.01680 -0.01660 1.69132 D1 2.13779 -0.00023 0.00000 0.03578 0.03567 2.17346 D2 -2.07495 -0.00098 0.00000 0.05534 0.05520 -2.01975 D3 0.02115 -0.00184 0.00000 0.03661 0.03642 0.05757 D4 -2.13562 -0.00065 0.00000 0.04824 0.04818 -2.08744 D5 -0.06518 -0.00141 0.00000 0.06780 0.06771 0.00253 D6 2.03093 -0.00227 0.00000 0.04907 0.04893 2.07986 D7 -0.21491 0.00057 0.00000 0.05350 0.05347 -0.16144 D8 1.85553 -0.00019 0.00000 0.07306 0.07300 1.92853 D9 -2.33155 -0.00105 0.00000 0.05434 0.05422 -2.27733 D10 -1.04223 0.00734 0.00000 0.01910 0.01864 -1.02360 D11 -0.51605 0.00294 0.00000 -0.00967 -0.00917 -0.52523 D12 -3.06472 0.00605 0.00000 0.01098 0.01043 -3.05429 D13 -2.53854 0.00165 0.00000 -0.01779 -0.01738 -2.55592 D14 1.28292 0.00537 0.00000 0.01442 0.01367 1.29659 D15 1.80910 0.00096 0.00000 -0.01435 -0.01414 1.79496 D16 -0.40086 -0.00036 0.00000 -0.07330 -0.07346 -0.47433 D17 -3.11569 -0.00108 0.00000 -0.03329 -0.03361 3.13388 D18 -2.70496 0.00295 0.00000 -0.06484 -0.06451 -2.76947 D19 0.86340 0.00223 0.00000 -0.02483 -0.02466 0.83874 D20 1.58927 0.00243 0.00000 -0.06758 -0.06762 1.52165 D21 -1.12555 0.00171 0.00000 -0.02757 -0.02777 -1.15332 D22 0.74689 -0.00320 0.00000 -0.03996 -0.03976 0.70714 D23 -2.80893 -0.00022 0.00000 -0.01914 -0.01889 -2.82781 D24 -1.34926 -0.00238 0.00000 -0.04877 -0.04879 -1.39806 D25 1.37810 0.00060 0.00000 -0.02794 -0.02792 1.35018 D26 2.87268 -0.00346 0.00000 -0.03654 -0.03672 2.83597 D27 -0.68314 -0.00048 0.00000 -0.01571 -0.01584 -0.69899 D28 0.64597 0.00038 0.00000 -0.00584 -0.00653 0.63944 D29 -1.48081 0.00008 0.00000 -0.00340 -0.00359 -1.48441 D30 2.75463 -0.00078 0.00000 -0.01360 -0.01404 2.74059 D31 -0.65217 0.00340 0.00000 0.02379 0.02391 -0.62826 D32 2.64611 0.00502 0.00000 0.05199 0.05194 2.69805 D33 2.91155 0.00069 0.00000 0.00058 0.00074 2.91229 D34 -0.07335 0.00232 0.00000 0.02878 0.02877 -0.04459 D35 -2.98463 0.00101 0.00000 -0.00139 -0.00158 -2.98621 D36 -0.04274 -0.00149 0.00000 -0.03559 -0.03566 -0.07840 D37 0.00222 -0.00056 0.00000 -0.02959 -0.02968 -0.02746 D38 2.94411 -0.00306 0.00000 -0.06379 -0.06376 2.88035 D39 0.56676 0.00147 0.00000 0.06041 0.06011 0.62687 D40 -3.02247 0.00265 0.00000 0.01706 0.01682 -3.00565 D41 -2.77451 -0.00102 0.00000 0.02618 0.02601 -2.74850 D42 -0.08056 0.00017 0.00000 -0.01717 -0.01728 -0.09783 D43 -0.68742 0.00136 0.00000 0.01122 0.01082 -0.67660 D44 0.39649 -0.00121 0.00000 -0.01544 -0.01625 0.38024 D45 -0.34183 0.00204 0.00000 0.02394 0.02359 -0.31824 D46 -2.15503 -0.00056 0.00000 -0.00466 -0.00435 -2.15938 D47 0.61770 -0.00283 0.00000 -0.00376 -0.00397 0.61373 D48 -0.43401 0.00461 0.00000 0.08948 0.08910 -0.34492 D49 -3.00109 -0.00108 0.00000 0.00939 0.00908 -2.99201 D50 2.26801 0.00663 0.00000 0.12079 0.12066 2.38867 D51 -0.29906 0.00094 0.00000 0.04071 0.04064 -0.25842 D52 2.92947 0.00364 0.00000 0.02419 0.02388 2.95336 D53 -0.19181 0.00107 0.00000 0.00969 0.00936 -0.18245 D54 0.20614 0.00022 0.00000 -0.01457 -0.01452 0.19162 D55 -2.91514 -0.00235 0.00000 -0.02907 -0.02905 -2.94418 D56 -1.10214 -0.00247 0.00000 -0.04726 -0.04549 -1.14763 D57 0.29187 -0.00249 0.00000 -0.05080 -0.05111 0.24076 D58 -2.75756 0.00017 0.00000 -0.01896 -0.02035 -2.77791 D59 2.56024 -0.00597 0.00000 -0.11472 -0.11334 2.44690 D60 -2.32894 -0.00599 0.00000 -0.11826 -0.11896 -2.44789 D61 0.90482 -0.00333 0.00000 -0.08642 -0.08820 0.81662 D62 -0.00954 -0.00228 0.00000 -0.01945 -0.01972 -0.02927 D63 3.11330 0.00016 0.00000 -0.00593 -0.00627 3.10703 D64 1.67167 -0.00616 0.00000 -0.04092 -0.04132 1.63034 D65 -0.17060 0.00268 0.00000 0.04333 0.04369 -0.12691 D66 2.89579 -0.00034 0.00000 0.01192 0.01113 2.90692 D67 0.84504 -0.00016 0.00000 -0.02411 -0.02484 0.82020 D68 -2.19687 0.00309 0.00000 0.01226 0.01122 -2.18565 Item Value Threshold Converged? Maximum Force 0.023348 0.000450 NO RMS Force 0.004071 0.000300 NO Maximum Displacement 0.259429 0.001800 NO RMS Displacement 0.041390 0.001200 NO Predicted change in Energy=-1.237552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230749 -1.387461 0.291672 2 6 0 -2.460276 -0.584912 -0.792994 3 6 0 -2.749763 0.888922 -0.654998 4 6 0 -2.822139 1.459078 0.599013 5 6 0 -3.376022 0.714510 1.654497 6 1 0 -2.529994 1.517339 -1.498312 7 1 0 -1.393905 -0.739415 -0.681671 8 1 0 -2.739765 -0.915272 -1.782943 9 1 0 -3.847111 -2.151881 -0.152832 10 1 0 -2.488881 -1.904588 0.895457 11 1 0 -2.621743 2.504133 0.735973 12 1 0 -3.574230 1.180831 2.599947 13 6 0 -3.906180 -0.515100 1.365884 14 1 0 -4.448720 -1.059004 2.117843 15 6 0 -5.649972 0.399584 0.254358 16 1 0 -5.866596 1.232350 0.880214 17 6 0 -5.090319 0.455669 -0.992076 18 1 0 -5.044939 1.287314 -1.651513 19 6 0 -6.421962 -0.865915 0.404617 20 6 0 -5.199847 -0.941344 -1.512009 21 8 0 -6.089144 -1.647553 -0.684178 22 8 0 -7.188517 -1.204751 1.251764 23 8 0 -4.606357 -1.496492 -2.364820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553773 0.000000 3 C 2.511862 1.508321 0.000000 4 C 2.892093 2.499305 1.379442 0.000000 5 C 2.509319 2.918441 2.399247 1.405423 0.000000 6 H 3.483240 2.218512 1.074422 2.118375 3.361621 7 H 2.177465 1.083241 2.119091 2.917769 3.391219 8 H 2.183587 1.080394 2.127786 3.364229 3.857072 9 H 1.077879 2.188266 3.271517 3.828167 3.421193 10 H 1.087357 2.143182 3.205568 3.393109 2.867549 11 H 3.963937 3.450509 2.135439 1.072874 2.148342 12 H 3.470193 3.983816 3.370404 2.155643 1.072668 13 C 1.539855 2.599281 2.718923 2.379204 1.369783 14 H 2.219513 3.556915 3.790715 3.360557 2.123847 15 C 3.007917 3.498620 3.078570 3.039400 2.688943 16 H 3.762643 4.207740 3.491341 3.065811 2.659066 17 C 2.916014 2.835413 2.404065 2.946699 3.163884 18 H 3.771164 3.304961 2.533691 3.167840 3.747411 19 C 3.235523 4.148275 4.205625 4.289768 3.652081 20 C 2.707329 2.854693 3.176043 3.983960 4.011851 21 O 3.031559 3.782820 4.193569 4.687329 4.290661 22 O 4.076652 5.188593 5.265145 5.156290 4.287293 23 O 2.993515 2.811988 3.472842 4.550070 4.749438 6 7 8 9 10 6 H 0.000000 7 H 2.655285 0.000000 8 H 2.458173 1.747874 0.000000 9 H 4.124110 2.879748 2.326516 0.000000 10 H 4.176290 2.245870 2.866272 1.733450 0.000000 11 H 2.444219 3.746719 4.248670 4.895914 4.413605 12 H 4.242569 4.382941 4.929473 4.331192 3.688235 13 C 3.772043 3.248741 3.381682 2.233616 2.039783 14 H 4.836902 4.155876 4.261140 2.590806 2.459717 15 C 3.749065 4.504173 3.787974 3.150570 3.963926 16 H 4.107495 5.131501 4.634841 4.074129 4.609725 17 C 2.817566 3.897185 2.833735 3.008192 3.987615 18 H 2.530085 4.286989 3.191001 3.938134 4.817543 19 C 4.944537 5.145617 4.283273 2.931607 4.097425 20 C 3.629521 3.900696 2.475094 2.267743 3.751408 21 O 4.831863 4.782257 3.600258 2.358684 3.939950 22 O 6.055950 6.126356 5.393018 3.746324 4.764798 23 O 3.761023 3.704862 2.039745 2.428761 3.908919 11 12 13 14 15 11 H 0.000000 12 H 2.476441 0.000000 13 C 3.341008 2.123507 0.000000 14 H 4.235960 2.452350 1.075000 0.000000 15 C 3.719039 3.228132 2.261183 2.653876 0.000000 16 H 3.488167 2.866195 2.670709 2.965198 1.064011 17 C 3.643656 3.965730 2.811504 3.518164 1.367463 18 H 3.612840 4.499915 3.694611 4.479814 2.187801 19 C 5.090058 4.137417 2.715928 2.620326 1.489978 20 C 4.855034 4.904532 3.183948 3.708620 2.262908 21 O 5.592513 5.010991 3.201646 3.299803 2.294449 22 O 5.905700 4.535600 3.355947 2.877120 2.436356 23 O 5.436783 5.734305 3.920654 4.506718 3.397695 16 17 18 19 20 16 H 0.000000 17 C 2.170555 0.000000 18 H 2.662289 1.062332 0.000000 19 C 2.222013 2.338933 3.280283 0.000000 20 C 3.300338 1.494648 2.238387 2.274359 0.000000 21 O 3.284919 2.348615 3.261832 1.381015 1.405305 22 O 2.797318 3.492027 4.385697 1.191669 3.415060 23 O 4.423237 2.435073 2.907015 3.371028 1.178010 21 22 23 21 O 0.000000 22 O 2.269927 0.000000 23 O 2.246338 4.453352 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 0.744615 0.252849 -1.467377 2 6 0 1.722586 1.139915 -0.648294 3 6 0 2.092378 0.453333 0.642787 4 6 0 2.336140 -0.904370 0.652080 5 6 0 1.577006 -1.738132 -0.186829 6 1 0 2.511653 1.060678 1.423634 7 1 0 2.627494 1.317398 -1.216672 8 1 0 1.276450 2.099485 -0.430488 9 1 0 -0.160488 0.787426 -1.705788 10 1 0 1.229129 0.032385 -2.415525 11 1 0 2.967304 -1.340597 1.402011 12 1 0 1.646331 -2.804702 -0.096051 13 6 0 0.561291 -1.170768 -0.909827 14 1 0 -0.119015 -1.791747 -1.464077 15 6 0 -0.688352 -0.832872 0.944133 16 1 0 -0.497774 -1.734332 1.476271 17 6 0 -0.225868 0.409970 1.277913 18 1 0 0.131705 0.742876 2.221239 19 6 0 -1.914236 -0.707200 0.106608 20 6 0 -0.944598 1.335629 0.350253 21 8 0 -2.003106 0.626082 -0.242191 22 8 0 -2.705135 -1.532523 -0.230135 23 8 0 -0.689079 2.431568 0.001921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931264 0.8710883 0.6708074 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2215616572 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.010144 0.001221 -0.022455 Ang= 2.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.577076065 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0018 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 0.011888428 -0.000200296 0.015404218 2 6 -0.006770757 0.002243234 -0.004327499 3 6 0.007408339 0.012283910 0.016226269 4 6 0.000286522 -0.007094049 -0.016031070 5 6 -0.002819968 -0.003179352 -0.003959242 6 1 0.001530322 -0.000891978 0.000010385 7 1 0.000683885 0.002033415 0.001664434 8 1 0.004480132 -0.002049298 0.004949212 9 1 -0.002791346 0.002359878 0.008628034 10 1 -0.000005897 -0.004635115 -0.003555254 11 1 -0.003433869 0.000791340 -0.001197076 12 1 -0.000811048 0.000720393 -0.000574283 13 6 0.005969309 -0.005598427 0.004026247 14 1 -0.000025599 0.001199689 0.000424784 15 6 0.000762989 0.003584629 -0.004951294 16 1 -0.001188816 -0.001270637 0.000859868 17 6 -0.018631059 -0.010305934 0.003057404 18 1 0.008687078 0.001977459 0.001348229 19 6 0.002609261 0.005285036 0.004393487 20 6 -0.011306113 0.014946349 0.010111253 21 8 0.003495847 0.000475521 -0.000469953 22 8 0.000797759 -0.001161523 -0.001458081 23 8 -0.000815397 -0.011514245 -0.034580073 ------------------------------------------------------------------- Cartesian Forces: Max 0.034580073 RMS 0.007593602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021059363 RMS 0.003459737 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40567 -0.00726 0.01200 0.01391 0.01684 Eigenvalues --- 0.01938 0.02035 0.02316 0.02526 0.02753 Eigenvalues --- 0.02900 0.03425 0.03737 0.04061 0.04331 Eigenvalues --- 0.04495 0.05003 0.05251 0.05600 0.05859 Eigenvalues --- 0.06208 0.06972 0.07085 0.07125 0.07508 Eigenvalues --- 0.09023 0.09398 0.10233 0.11659 0.11939 Eigenvalues --- 0.12588 0.14175 0.16050 0.17530 0.18532 Eigenvalues --- 0.19274 0.21244 0.22125 0.22794 0.23769 Eigenvalues --- 0.24903 0.26224 0.27123 0.29040 0.31728 Eigenvalues --- 0.32851 0.34005 0.35872 0.38759 0.39872 Eigenvalues --- 0.40296 0.40542 0.40594 0.40705 0.40758 Eigenvalues --- 0.40802 0.41015 0.43693 0.50982 0.53450 Eigenvalues --- 0.60835 0.65822 0.77266 Eigenvectors required to have negative eigenvalues: D45 A44 D67 R15 D46 1 0.37409 -0.33603 -0.26218 -0.25266 0.23417 A23 D64 A37 D68 R19 1 -0.21353 -0.20519 -0.19492 -0.18683 0.16806 RFO step: Lambda0=6.110051138D-04 Lambda=-1.34904483D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.04794494 RMS(Int)= 0.00106207 Iteration 2 RMS(Cart)= 0.00160091 RMS(Int)= 0.00034242 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00034242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93621 0.00171 0.00000 0.00309 0.00219 2.93840 R2 2.03690 0.00458 0.00000 0.00008 -0.00026 2.03664 R3 2.05481 0.00023 0.00000 -0.00171 -0.00171 2.05310 R4 2.90990 -0.00498 0.00000 0.00077 0.00059 2.91050 R5 2.85031 0.00134 0.00000 0.00739 0.00736 2.85768 R6 2.04703 0.00055 0.00000 0.00273 0.00273 2.04976 R7 2.04165 0.00316 0.00000 0.00053 0.00047 2.04211 R8 2.60677 -0.01722 0.00000 -0.05729 -0.05710 2.54967 R9 2.03036 -0.00022 0.00000 -0.00002 -0.00002 2.03035 R10 2.65586 0.00310 0.00000 -0.00429 -0.00402 2.65185 R11 2.02744 -0.00002 0.00000 0.00004 0.00004 2.02747 R12 2.02705 -0.00004 0.00000 0.00036 0.00036 2.02741 R13 2.58851 -0.00259 0.00000 0.00531 0.00540 2.59391 R14 3.85456 0.00866 0.00000 0.08437 0.08493 3.93949 R15 4.28541 0.00797 0.00000 0.12125 0.12040 4.40581 R16 4.58969 0.01164 0.00000 0.20648 0.20716 4.79686 R17 2.03146 -0.00030 0.00000 -0.00089 -0.00089 2.03056 R18 2.01069 -0.00025 0.00000 -0.00139 -0.00139 2.00930 R19 2.58413 -0.00435 0.00000 0.00211 0.00222 2.58635 R20 2.81565 -0.00422 0.00000 -0.01008 -0.01009 2.80556 R21 2.00752 0.00108 0.00000 0.00140 0.00140 2.00892 R22 2.82447 -0.00307 0.00000 -0.02173 -0.02165 2.80282 R23 2.60974 0.00236 0.00000 0.00910 0.00898 2.61872 R24 2.25193 -0.00122 0.00000 -0.00282 -0.00282 2.24910 R25 2.65564 -0.00204 0.00000 -0.01850 -0.01856 2.63708 R26 2.22612 0.02106 0.00000 0.04370 0.04409 2.27021 A1 1.94119 -0.00174 0.00000 -0.00751 -0.00774 1.93344 A2 1.87021 0.00033 0.00000 0.00476 0.00513 1.87534 A3 1.99531 -0.00044 0.00000 -0.00501 -0.00583 1.98948 A4 1.85652 0.00035 0.00000 0.00059 0.00041 1.85693 A5 2.02487 0.00009 0.00000 0.00041 0.00116 2.02603 A6 1.75313 0.00196 0.00000 0.00992 0.00996 1.76309 A7 1.92375 0.00107 0.00000 0.00305 0.00253 1.92628 A8 1.92063 -0.00075 0.00000 -0.00903 -0.00899 1.91163 A9 1.93203 -0.00111 0.00000 0.00114 0.00095 1.93298 A10 1.89537 -0.00165 0.00000 -0.00093 -0.00081 1.89456 A11 1.91024 0.00196 0.00000 0.01815 0.01832 1.92856 A12 1.88096 0.00047 0.00000 -0.01261 -0.01246 1.86850 A13 2.09106 0.00073 0.00000 0.01158 0.01107 2.10213 A14 2.04930 -0.00065 0.00000 -0.01264 -0.01266 2.03663 A15 2.07432 0.00074 0.00000 0.01057 0.01074 2.08506 A16 2.07650 0.00141 0.00000 0.00823 0.00801 2.08451 A17 2.10465 -0.00130 0.00000 -0.01115 -0.01106 2.09359 A18 2.08724 -0.00020 0.00000 0.00092 0.00097 2.08821 A19 2.09954 -0.00137 0.00000 0.00010 0.00025 2.09979 A20 2.05993 0.00204 0.00000 -0.00248 -0.00280 2.05713 A21 2.09953 -0.00076 0.00000 0.00251 0.00267 2.10219 A22 2.19598 0.00532 0.00000 0.04726 0.04721 2.24320 A23 1.78206 0.00461 0.00000 -0.03354 -0.03283 1.74923 A24 1.94225 0.00441 0.00000 -0.00177 -0.00260 1.93964 A25 2.07804 -0.00175 0.00000 -0.01947 -0.02016 2.05788 A26 2.00723 0.00210 0.00000 0.00878 0.00889 2.01612 A27 2.09686 0.00093 0.00000 0.00030 0.00056 2.09741 A28 2.19860 0.00236 0.00000 0.01140 0.01121 2.20980 A29 2.09433 -0.00055 0.00000 0.00299 0.00274 2.09707 A30 1.91644 -0.00127 0.00000 -0.00440 -0.00428 1.91217 A31 2.23368 -0.00177 0.00000 0.01198 0.01127 2.24496 A32 1.82219 0.00432 0.00000 0.00571 0.00544 1.82763 A33 2.11637 -0.00077 0.00000 0.00969 0.00893 2.12530 A34 1.85078 -0.00045 0.00000 -0.00429 -0.00433 1.84645 A35 2.27376 0.00201 0.00000 0.01094 0.01092 2.28467 A36 2.15863 -0.00157 0.00000 -0.00658 -0.00660 2.15203 A37 1.82010 0.00048 0.00000 -0.03539 -0.03505 1.78505 A38 1.32448 0.00055 0.00000 0.00793 0.00792 1.33239 A39 1.88721 -0.00327 0.00000 0.00355 0.00367 1.89088 A40 2.28549 0.00291 0.00000 0.00138 0.00143 2.28693 A41 2.10418 0.00030 0.00000 -0.00251 -0.00291 2.10127 A42 1.90976 0.00084 0.00000 0.00148 0.00140 1.91116 A43 1.08265 -0.00331 0.00000 -0.04793 -0.04698 1.03567 A44 1.69132 -0.00217 0.00000 -0.09399 -0.09250 1.59882 D1 2.17346 -0.00022 0.00000 0.06262 0.06297 2.23644 D2 -2.01975 -0.00206 0.00000 0.05768 0.05789 -1.96186 D3 0.05757 -0.00265 0.00000 0.03704 0.03749 0.09507 D4 -2.08744 -0.00053 0.00000 0.06210 0.06231 -2.02513 D5 0.00253 -0.00237 0.00000 0.05716 0.05723 0.05976 D6 2.07986 -0.00297 0.00000 0.03651 0.03683 2.11668 D7 -0.16144 0.00181 0.00000 0.07439 0.07445 -0.08699 D8 1.92853 -0.00003 0.00000 0.06945 0.06937 1.99790 D9 -2.27733 -0.00062 0.00000 0.04881 0.04897 -2.22836 D10 -1.02360 -0.00071 0.00000 0.00247 0.00329 -1.02030 D11 -0.52523 0.00415 0.00000 -0.02365 -0.02337 -0.54860 D12 -3.05429 -0.00040 0.00000 0.00036 0.00097 -3.05332 D13 -2.55592 0.00446 0.00000 -0.02575 -0.02570 -2.58162 D14 1.29659 -0.00306 0.00000 -0.01230 -0.01204 1.28455 D15 1.79496 0.00180 0.00000 -0.03842 -0.03871 1.75625 D16 -0.47433 0.00255 0.00000 -0.06885 -0.06882 -0.54314 D17 3.13388 -0.00050 0.00000 -0.04688 -0.04691 3.08697 D18 -2.76947 0.00556 0.00000 -0.05258 -0.05226 -2.82173 D19 0.83874 0.00251 0.00000 -0.03061 -0.03035 0.80838 D20 1.52165 0.00389 0.00000 -0.05957 -0.05944 1.46221 D21 -1.15332 0.00084 0.00000 -0.03761 -0.03754 -1.19086 D22 0.70714 -0.00308 0.00000 -0.04454 -0.04463 0.66251 D23 -2.82781 -0.00069 0.00000 -0.01624 -0.01642 -2.84423 D24 -1.39806 -0.00178 0.00000 -0.03473 -0.03463 -1.43269 D25 1.35018 0.00061 0.00000 -0.00643 -0.00642 1.34376 D26 2.83597 -0.00250 0.00000 -0.02926 -0.02950 2.80646 D27 -0.69899 -0.00010 0.00000 -0.00096 -0.00129 -0.70028 D28 0.63944 0.00035 0.00000 0.00840 0.00844 0.64788 D29 -1.48441 -0.00156 0.00000 -0.00817 -0.00776 -1.49216 D30 2.74059 -0.00093 0.00000 -0.00986 -0.00963 2.73096 D31 -0.62826 0.00309 0.00000 0.01142 0.01143 -0.61683 D32 2.69805 0.00369 0.00000 0.02366 0.02371 2.72175 D33 2.91229 0.00097 0.00000 -0.01210 -0.01235 2.89994 D34 -0.04459 0.00157 0.00000 0.00014 -0.00008 -0.04466 D35 -2.98621 0.00040 0.00000 -0.01121 -0.01115 -2.99736 D36 -0.07840 -0.00011 0.00000 -0.01025 -0.01027 -0.08867 D37 -0.02746 -0.00031 0.00000 -0.02464 -0.02469 -0.05214 D38 2.88035 -0.00082 0.00000 -0.02367 -0.02381 2.85655 D39 0.62687 -0.00201 0.00000 0.03918 0.03919 0.66606 D40 -3.00565 0.00146 0.00000 0.01796 0.01811 -2.98754 D41 -2.74850 -0.00260 0.00000 0.03981 0.03973 -2.70877 D42 -0.09783 0.00087 0.00000 0.01859 0.01865 -0.07918 D43 -0.67660 0.00115 0.00000 -0.00904 -0.00993 -0.68653 D44 0.38024 -0.00142 0.00000 -0.00197 -0.00116 0.37908 D45 -0.31824 -0.00380 0.00000 0.05634 0.05650 -0.26174 D46 -2.15938 -0.00038 0.00000 0.04434 0.04462 -2.11476 D47 0.61373 -0.00397 0.00000 0.01119 0.01117 0.62491 D48 -0.34492 0.00302 0.00000 0.03660 0.03665 -0.30827 D49 -2.99201 -0.00082 0.00000 -0.02220 -0.02238 -3.01439 D50 2.38867 0.00416 0.00000 0.06294 0.06311 2.45178 D51 -0.25842 0.00032 0.00000 0.00414 0.00408 -0.25434 D52 2.95336 0.00067 0.00000 0.03060 0.03059 2.98395 D53 -0.18245 0.00092 0.00000 0.01619 0.01614 -0.16631 D54 0.19162 -0.00119 0.00000 0.00367 0.00367 0.19530 D55 -2.94418 -0.00094 0.00000 -0.01075 -0.01078 -2.95496 D56 -1.14763 -0.00023 0.00000 -0.01049 -0.01029 -1.15792 D57 0.24076 -0.00015 0.00000 -0.01141 -0.01139 0.22937 D58 -2.77791 0.00059 0.00000 -0.03483 -0.03479 -2.81270 D59 2.44690 -0.00324 0.00000 -0.06525 -0.06517 2.38174 D60 -2.44789 -0.00317 0.00000 -0.06618 -0.06627 -2.51416 D61 0.81662 -0.00243 0.00000 -0.08959 -0.08967 0.72695 D62 -0.02927 0.00076 0.00000 -0.01282 -0.01277 -0.04204 D63 3.10703 0.00054 0.00000 0.00046 0.00037 3.10739 D64 1.63034 0.00128 0.00000 -0.02107 -0.02078 1.60956 D65 -0.12691 -0.00003 0.00000 0.01522 0.01515 -0.11176 D66 2.90692 -0.00042 0.00000 0.03601 0.03591 2.94283 D67 0.82020 0.00300 0.00000 0.00250 0.00214 0.82234 D68 -2.18565 0.00399 0.00000 -0.02374 -0.02405 -2.20970 Item Value Threshold Converged? Maximum Force 0.021059 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.253404 0.001800 NO RMS Displacement 0.048191 0.001200 NO Predicted change in Energy=-5.779298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225397 -1.388537 0.305432 2 6 0 -2.496063 -0.567852 -0.795642 3 6 0 -2.781061 0.907755 -0.627841 4 6 0 -2.860888 1.452878 0.603776 5 6 0 -3.412076 0.704156 1.654894 6 1 0 -2.573466 1.538469 -1.472511 7 1 0 -1.425698 -0.723932 -0.715021 8 1 0 -2.791667 -0.900779 -1.780305 9 1 0 -3.804921 -2.184932 -0.132101 10 1 0 -2.462939 -1.863935 0.916199 11 1 0 -2.676850 2.501241 0.738547 12 1 0 -3.604573 1.164467 2.604676 13 6 0 -3.947269 -0.523985 1.355942 14 1 0 -4.503255 -1.066099 2.098639 15 6 0 -5.576251 0.394111 0.250024 16 1 0 -5.732500 1.226357 0.893073 17 6 0 -5.040579 0.424687 -1.009060 18 1 0 -4.925879 1.256186 -1.661424 19 6 0 -6.386721 -0.838730 0.415546 20 6 0 -5.212733 -0.955046 -1.525347 21 8 0 -6.093894 -1.632768 -0.681770 22 8 0 -7.142730 -1.164793 1.274993 23 8 0 -4.669720 -1.532878 -2.427827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554933 0.000000 3 C 2.518212 1.512217 0.000000 4 C 2.880193 2.484918 1.349226 0.000000 5 C 2.497050 2.908989 2.377081 1.403297 0.000000 6 H 3.486181 2.213760 1.074413 2.097833 3.343652 7 H 2.173003 1.084686 2.122973 2.921900 3.406117 8 H 2.185481 1.080640 2.144547 3.350870 3.842046 9 H 1.077743 2.183654 3.295264 3.829670 3.419724 10 H 1.086454 2.147400 3.188656 3.355178 2.835776 11 H 3.952070 3.435950 2.101683 1.072892 2.147036 12 H 3.456606 3.973901 3.345630 2.154031 1.072859 13 C 1.540169 2.595618 2.710224 2.377806 1.372638 14 H 2.225417 3.557237 3.780972 3.358159 2.126355 15 C 2.950834 3.392101 2.974486 2.935868 2.598739 16 H 3.669953 4.067612 3.335518 2.895023 2.497485 17 C 2.882804 2.739570 2.341817 2.899909 3.134769 18 H 3.708736 3.159225 2.406230 3.071483 3.687046 19 C 3.210668 4.083818 4.140006 4.209322 3.572813 20 C 2.736635 2.839486 3.191955 3.982767 4.013633 21 O 3.043435 3.753852 4.175168 4.650394 4.255980 22 O 4.041734 5.122049 5.190413 5.063290 4.189878 23 O 3.094771 2.884456 3.572628 4.623551 4.822303 6 7 8 9 10 6 H 0.000000 7 H 2.647569 0.000000 8 H 2.468254 1.741257 0.000000 9 H 4.144502 2.852196 2.322135 0.000000 10 H 4.158666 2.244182 2.882163 1.732884 0.000000 11 H 2.413792 3.752330 4.234564 4.898039 4.374023 12 H 4.222146 4.397037 4.914684 4.329961 3.650412 13 C 3.760478 3.269126 3.363544 2.234565 2.047456 14 H 4.822963 4.183912 4.243002 2.591459 2.489498 15 C 3.646012 4.405500 3.681424 3.151998 3.903239 16 H 3.958901 4.993810 4.507788 4.050115 4.498941 17 C 2.746261 3.804360 2.722000 3.017618 3.948245 18 H 2.376809 4.131322 3.036691 3.928953 4.737655 19 C 4.874090 5.089510 4.213078 2.962747 4.086290 20 C 3.631273 3.879649 2.435058 2.331456 3.787954 21 O 4.803689 4.755959 3.556303 2.417937 3.973762 22 O 5.977841 6.069512 5.323185 3.763186 4.745311 23 O 3.839282 3.756565 2.084686 2.538387 4.020198 11 12 13 14 15 11 H 0.000000 12 H 2.475898 0.000000 13 C 3.338732 2.127827 0.000000 14 H 4.232200 2.457464 1.074527 0.000000 15 C 3.617344 3.166283 2.172449 2.588611 0.000000 16 H 3.314544 2.731573 2.542635 2.867016 1.063277 17 C 3.599086 3.958343 2.772821 3.488402 1.368638 18 H 3.516839 4.466976 3.637469 4.439560 2.195402 19 C 5.002287 4.067608 2.633313 2.536127 1.484640 20 C 4.847869 4.912800 3.176324 3.694450 2.259273 21 O 5.548290 4.982166 3.160644 3.252986 2.290073 22 O 5.802729 4.439827 3.260086 2.766760 2.436103 23 O 5.501960 5.808295 3.982048 4.553513 3.421399 16 17 18 19 20 16 H 0.000000 17 C 2.177048 0.000000 18 H 2.678989 1.063074 0.000000 19 C 2.218247 2.331913 3.291889 0.000000 20 C 3.298095 1.483190 2.233909 2.271309 0.000000 21 O 3.284103 2.334462 3.266502 1.385766 1.395483 22 O 2.802179 3.487460 4.404328 1.190175 3.407460 23 O 4.446488 2.445914 2.903768 3.393332 1.201342 21 22 23 21 O 0.000000 22 O 2.268916 0.000000 23 O 2.255430 4.467901 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 0.733384 0.247675 -1.486867 2 6 0 1.658110 1.174821 -0.648358 3 6 0 2.066758 0.488600 0.635740 4 6 0 2.334889 -0.833649 0.648884 5 6 0 1.597114 -1.695144 -0.177407 6 1 0 2.461999 1.115762 1.413439 7 1 0 2.552930 1.404498 -1.216767 8 1 0 1.167685 2.114060 -0.436001 9 1 0 -0.170881 0.762398 -1.767752 10 1 0 1.255036 0.017387 -2.411651 11 1 0 2.972075 -1.243516 1.408556 12 1 0 1.704399 -2.758533 -0.084024 13 6 0 0.553511 -1.161395 -0.891647 14 1 0 -0.122448 -1.805613 -1.423315 15 6 0 -0.587916 -0.821531 0.925266 16 1 0 -0.309159 -1.711440 1.436065 17 6 0 -0.197108 0.453301 1.233880 18 1 0 0.219030 0.818481 2.141403 19 6 0 -1.842236 -0.778616 0.132175 20 6 0 -1.000413 1.320828 0.338363 21 8 0 -2.018711 0.549206 -0.222924 22 8 0 -2.592461 -1.645675 -0.187023 23 8 0 -0.842232 2.461116 -0.005068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835025 0.8944759 0.6773126 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8227479399 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.005728 -0.004234 -0.017923 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.578877366 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0017 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 0.010124118 0.000819304 0.012616446 2 6 -0.000927793 0.000246780 -0.002615015 3 6 0.007792266 -0.007988209 -0.016933092 4 6 0.000030981 0.007168206 0.014294860 5 6 0.002478350 0.000868325 -0.001648889 6 1 0.002455548 -0.000489612 0.000417853 7 1 0.000363525 0.002440696 0.001874024 8 1 0.003160899 -0.000080037 0.004404166 9 1 -0.004971322 0.002044414 0.007204900 10 1 0.000326013 -0.004145333 -0.003186364 11 1 -0.002533317 0.000708205 0.001018289 12 1 -0.001879192 0.001064945 -0.001005371 13 6 0.006638043 -0.006973470 0.001073292 14 1 0.001182024 0.000697293 0.001149302 15 6 -0.000463316 0.002322013 0.001939982 16 1 -0.005406989 -0.000112597 -0.002378390 17 6 -0.012581126 -0.001300010 0.000895546 18 1 0.002414631 -0.000109594 0.001017633 19 6 -0.000951770 0.001957693 0.000253333 20 6 0.007847763 -0.006608639 -0.022268994 21 8 0.001878344 -0.000531383 0.002255925 22 8 -0.000605496 -0.001100518 0.000411258 23 8 -0.016372187 0.009101527 -0.000790696 ------------------------------------------------------------------- Cartesian Forces: Max 0.022268994 RMS 0.005886776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021678504 RMS 0.005411097 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39882 -0.01723 0.01241 0.01377 0.01635 Eigenvalues --- 0.01941 0.01987 0.02288 0.02639 0.02765 Eigenvalues --- 0.03038 0.03447 0.03715 0.04292 0.04322 Eigenvalues --- 0.04589 0.05097 0.05202 0.05544 0.05998 Eigenvalues --- 0.06112 0.06916 0.07053 0.07156 0.07496 Eigenvalues --- 0.09161 0.09325 0.10322 0.11612 0.11943 Eigenvalues --- 0.12581 0.14241 0.16000 0.17475 0.18634 Eigenvalues --- 0.19209 0.21208 0.22366 0.22820 0.23644 Eigenvalues --- 0.26194 0.26830 0.27648 0.29112 0.32614 Eigenvalues --- 0.32806 0.34113 0.36013 0.38721 0.39883 Eigenvalues --- 0.40295 0.40540 0.40591 0.40707 0.40757 Eigenvalues --- 0.40802 0.41012 0.43660 0.51680 0.53252 Eigenvalues --- 0.61032 0.65897 0.78186 Eigenvectors required to have negative eigenvalues: D45 R15 A44 D67 D46 1 0.34612 -0.30741 -0.28203 -0.26370 0.21258 D64 A23 A37 D68 R19 1 -0.19294 -0.18550 -0.17633 -0.17430 0.16472 RFO step: Lambda0=4.909081219D-03 Lambda=-1.73223912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.05289625 RMS(Int)= 0.00288601 Iteration 2 RMS(Cart)= 0.00513349 RMS(Int)= 0.00095897 Iteration 3 RMS(Cart)= 0.00001568 RMS(Int)= 0.00095891 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93840 0.00329 0.00000 -0.00871 -0.00937 2.92903 R2 2.03664 0.00900 0.00000 -0.00982 -0.01022 2.02642 R3 2.05310 0.00025 0.00000 -0.00407 -0.00407 2.04903 R4 2.91050 -0.00459 0.00000 -0.01125 -0.01155 2.89894 R5 2.85768 -0.00451 0.00000 0.00679 0.00675 2.86442 R6 2.04976 0.00015 0.00000 -0.00178 -0.00178 2.04797 R7 2.04211 0.00250 0.00000 0.00230 0.00255 2.04467 R8 2.54967 0.01568 0.00000 -0.02605 -0.02580 2.52387 R9 2.03035 -0.00014 0.00000 0.00002 0.00002 2.03037 R10 2.65185 0.00028 0.00000 0.00872 0.00919 2.66104 R11 2.02747 0.00039 0.00000 -0.00060 -0.00060 2.02687 R12 2.02741 -0.00010 0.00000 -0.00012 -0.00012 2.02729 R13 2.59391 0.00320 0.00000 -0.01665 -0.01641 2.57750 R14 3.93949 0.00983 0.00000 -0.04422 -0.04344 3.89605 R15 4.40581 0.01955 0.00000 -0.15478 -0.15486 4.25095 R16 4.79686 0.00099 0.00000 -0.14058 -0.14086 4.65600 R17 2.03056 -0.00017 0.00000 -0.00051 -0.00051 2.03005 R18 2.00930 -0.00073 0.00000 -0.00020 -0.00020 2.00910 R19 2.58635 0.00239 0.00000 -0.01006 -0.01035 2.57600 R20 2.80556 -0.00214 0.00000 -0.01494 -0.01551 2.79005 R21 2.00892 -0.00045 0.00000 -0.00174 -0.00174 2.00718 R22 2.80282 0.00189 0.00000 0.01842 0.01903 2.82185 R23 2.61872 -0.00053 0.00000 0.00133 0.00111 2.61983 R24 2.24910 0.00098 0.00000 0.00253 0.00253 2.25163 R25 2.63708 0.00237 0.00000 -0.00147 -0.00101 2.63607 R26 2.27021 -0.01386 0.00000 0.00125 0.00099 2.27119 A1 1.93344 -0.00721 0.00000 -0.02388 -0.02573 1.90771 A2 1.87534 0.00127 0.00000 0.01301 0.01389 1.88923 A3 1.98948 0.00052 0.00000 0.00100 -0.00088 1.98860 A4 1.85693 -0.00069 0.00000 0.00497 0.00489 1.86182 A5 2.02603 0.00749 0.00000 -0.01867 -0.01681 2.00923 A6 1.76309 -0.00115 0.00000 0.03318 0.03306 1.79615 A7 1.92628 0.00270 0.00000 0.00277 0.00237 1.92865 A8 1.91163 0.00087 0.00000 0.00267 0.00277 1.91441 A9 1.93298 -0.00342 0.00000 0.01543 0.01462 1.94760 A10 1.89456 -0.00383 0.00000 -0.01275 -0.01272 1.88185 A11 1.92856 0.00269 0.00000 -0.00971 -0.00938 1.91918 A12 1.86850 0.00090 0.00000 0.00103 0.00160 1.87010 A13 2.10213 -0.00234 0.00000 0.00872 0.00774 2.10988 A14 2.03663 0.00089 0.00000 -0.01567 -0.01528 2.02135 A15 2.08506 0.00164 0.00000 0.00729 0.00786 2.09292 A16 2.08451 -0.00241 0.00000 -0.00257 -0.00310 2.08141 A17 2.09359 0.00247 0.00000 0.00365 0.00385 2.09744 A18 2.08821 -0.00019 0.00000 -0.00485 -0.00474 2.08347 A19 2.09979 -0.00139 0.00000 -0.01448 -0.01434 2.08545 A20 2.05713 0.00202 0.00000 0.01130 0.01068 2.06781 A21 2.10219 -0.00078 0.00000 -0.00389 -0.00392 2.09828 A22 2.24320 0.00981 0.00000 -0.02024 -0.02375 2.21945 A23 1.74923 0.02168 0.00000 0.12271 0.12255 1.87178 A24 1.93964 0.01053 0.00000 0.07489 0.07141 2.01105 A25 2.05788 0.00067 0.00000 0.02657 0.02470 2.08259 A26 2.01612 0.00076 0.00000 0.00864 0.00835 2.02447 A27 2.09741 -0.00083 0.00000 -0.00217 -0.00270 2.09471 A28 2.20980 0.00147 0.00000 0.01590 0.01610 2.22590 A29 2.09707 -0.00186 0.00000 -0.01767 -0.01774 2.07933 A30 1.91217 -0.00029 0.00000 0.00864 0.00814 1.92030 A31 2.24496 -0.00293 0.00000 -0.02635 -0.02721 2.21774 A32 1.82763 0.00290 0.00000 0.00311 0.00412 1.83175 A33 2.12530 -0.00089 0.00000 0.02230 0.02213 2.14743 A34 1.84645 -0.00120 0.00000 -0.00082 -0.00108 1.84537 A35 2.28467 0.00157 0.00000 0.00377 0.00388 2.28855 A36 2.15203 -0.00035 0.00000 -0.00289 -0.00277 2.14926 A37 1.78505 0.00488 0.00000 -0.04931 -0.05080 1.73425 A38 1.33239 0.00522 0.00000 -0.05931 -0.05874 1.27365 A39 1.89088 -0.00581 0.00000 -0.01140 -0.01326 1.87762 A40 2.28693 0.00516 0.00000 -0.02766 -0.02950 2.25743 A41 2.10127 0.00107 0.00000 0.02775 0.02346 2.12473 A42 1.91116 0.00474 0.00000 0.00745 0.00858 1.91974 A43 1.03567 -0.00453 0.00000 0.01793 0.01855 1.05422 A44 1.59882 0.01955 0.00000 0.05763 0.05744 1.65626 D1 2.23644 0.00343 0.00000 -0.13399 -0.13295 2.10349 D2 -1.96186 0.00093 0.00000 -0.14631 -0.14542 -2.10728 D3 0.09507 0.00050 0.00000 -0.13412 -0.13274 -0.03768 D4 -2.02513 -0.00051 0.00000 -0.13331 -0.13308 -2.15822 D5 0.05976 -0.00302 0.00000 -0.14564 -0.14556 -0.08580 D6 2.11668 -0.00344 0.00000 -0.13345 -0.13288 1.98381 D7 -0.08699 -0.00088 0.00000 -0.08499 -0.08480 -0.17179 D8 1.99790 -0.00339 0.00000 -0.09731 -0.09727 1.90063 D9 -2.22836 -0.00381 0.00000 -0.08512 -0.08459 -2.31295 D10 -1.02030 -0.00143 0.00000 0.06727 0.06714 -0.95316 D11 -0.54860 0.00148 0.00000 0.11922 0.12074 -0.42786 D12 -3.05332 0.00120 0.00000 0.06134 0.06125 -2.99207 D13 -2.58162 0.00411 0.00000 0.11329 0.11485 -2.46677 D14 1.28455 -0.00076 0.00000 0.02703 0.02636 1.31092 D15 1.75625 0.00216 0.00000 0.07898 0.07996 1.83621 D16 -0.54314 0.00061 0.00000 0.11139 0.11103 -0.43212 D17 3.08697 -0.00036 0.00000 0.04541 0.04454 3.13151 D18 -2.82173 0.00337 0.00000 0.16493 0.16576 -2.65597 D19 0.80838 0.00240 0.00000 0.09895 0.09927 0.90766 D20 1.46221 0.00164 0.00000 0.14635 0.14682 1.60903 D21 -1.19086 0.00067 0.00000 0.08037 0.08034 -1.11053 D22 0.66251 -0.00123 0.00000 0.02091 0.02105 0.68355 D23 -2.84423 -0.00030 0.00000 0.02327 0.02344 -2.82080 D24 -1.43269 -0.00154 0.00000 0.02392 0.02413 -1.40856 D25 1.34376 -0.00060 0.00000 0.02628 0.02652 1.37027 D26 2.80646 -0.00188 0.00000 0.03574 0.03477 2.84123 D27 -0.70028 -0.00094 0.00000 0.03810 0.03716 -0.66312 D28 0.64788 -0.00423 0.00000 0.02523 0.02571 0.67360 D29 -1.49216 -0.00717 0.00000 0.01781 0.01918 -1.47298 D30 2.73096 -0.00457 0.00000 0.03780 0.03850 2.76946 D31 -0.61683 0.00192 0.00000 0.03861 0.03844 -0.57839 D32 2.72175 0.00270 0.00000 0.06096 0.06081 2.78256 D33 2.89994 0.00115 0.00000 0.04091 0.04071 2.94065 D34 -0.04466 0.00193 0.00000 0.06325 0.06308 0.01842 D35 -2.99736 0.00107 0.00000 0.01871 0.01840 -2.97896 D36 -0.08867 0.00026 0.00000 -0.01535 -0.01559 -0.10426 D37 -0.05214 0.00059 0.00000 -0.00260 -0.00281 -0.05495 D38 2.85655 -0.00022 0.00000 -0.03666 -0.03680 2.81975 D39 0.66606 -0.00099 0.00000 -0.05604 -0.05622 0.60985 D40 -2.98754 0.00051 0.00000 0.01675 0.01659 -2.97095 D41 -2.70877 -0.00188 0.00000 -0.09162 -0.09189 -2.80066 D42 -0.07918 -0.00038 0.00000 -0.01883 -0.01909 -0.09827 D43 -0.68653 0.00227 0.00000 0.02972 0.03038 -0.65615 D44 0.37908 -0.00229 0.00000 -0.02038 -0.01961 0.35947 D45 -0.26174 -0.02165 0.00000 -0.05516 -0.05335 -0.31509 D46 -2.11476 -0.01549 0.00000 -0.04340 -0.04414 -2.15890 D47 0.62491 -0.00300 0.00000 -0.07324 -0.07605 0.54885 D48 -0.30827 0.00133 0.00000 0.01379 0.01348 -0.29478 D49 -3.01439 0.00342 0.00000 0.00831 0.00808 -3.00631 D50 2.45178 -0.00111 0.00000 0.02905 0.02839 2.48017 D51 -0.25434 0.00098 0.00000 0.02357 0.02299 -0.23136 D52 2.98395 -0.00366 0.00000 0.00229 0.00211 2.98606 D53 -0.16631 -0.00114 0.00000 0.01027 0.00984 -0.15647 D54 0.19530 -0.00223 0.00000 -0.01986 -0.01935 0.17595 D55 -2.95496 0.00030 0.00000 -0.01188 -0.01161 -2.96657 D56 -1.15792 -0.00674 0.00000 0.05809 0.05733 -1.10059 D57 0.22937 -0.00066 0.00000 -0.02156 -0.02118 0.20819 D58 -2.81270 -0.00562 0.00000 0.11315 0.11137 -2.70134 D59 2.38174 -0.00410 0.00000 0.06780 0.06735 2.44909 D60 -2.51416 0.00197 0.00000 -0.01185 -0.01116 -2.52532 D61 0.72695 -0.00298 0.00000 0.12286 0.12138 0.84834 D62 -0.04204 0.00178 0.00000 0.00735 0.00692 -0.03511 D63 3.10739 -0.00052 0.00000 0.00010 -0.00008 3.10732 D64 1.60956 0.00717 0.00000 -0.05965 -0.06018 1.54938 D65 -0.11176 -0.00075 0.00000 0.00866 0.00875 -0.10301 D66 2.94283 0.00392 0.00000 -0.11253 -0.11495 2.82788 D67 0.82234 0.01563 0.00000 -0.05463 -0.05346 0.76888 D68 -2.20970 0.01045 0.00000 0.09597 0.09773 -2.11198 Item Value Threshold Converged? Maximum Force 0.021679 0.000450 NO RMS Force 0.005411 0.000300 NO Maximum Displacement 0.218342 0.001800 NO RMS Displacement 0.053258 0.001200 NO Predicted change in Energy=-5.639917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264449 -1.393117 0.314952 2 6 0 -2.505304 -0.586074 -0.768930 3 6 0 -2.794428 0.895171 -0.627752 4 6 0 -2.887685 1.463727 0.577155 5 6 0 -3.408976 0.717672 1.651665 6 1 0 -2.576541 1.498623 -1.489586 7 1 0 -1.437644 -0.728502 -0.649296 8 1 0 -2.761856 -0.919107 -1.765913 9 1 0 -3.920462 -2.095538 -0.160602 10 1 0 -2.540212 -1.973866 0.875235 11 1 0 -2.762378 2.523552 0.684333 12 1 0 -3.626254 1.209676 2.579898 13 6 0 -3.916382 -0.522455 1.396735 14 1 0 -4.459851 -1.048054 2.159892 15 6 0 -5.536822 0.378879 0.245874 16 1 0 -5.682501 1.185557 0.922913 17 6 0 -5.031083 0.436966 -1.018666 18 1 0 -4.929516 1.300640 -1.628517 19 6 0 -6.328145 -0.855678 0.417694 20 6 0 -5.227971 -0.934438 -1.575716 21 8 0 -6.075852 -1.623684 -0.708581 22 8 0 -7.052720 -1.206155 1.296250 23 8 0 -4.620098 -1.497753 -2.446144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549974 0.000000 3 C 2.519101 1.515787 0.000000 4 C 2.893486 2.481903 1.335572 0.000000 5 C 2.502623 2.894072 2.367470 1.408160 0.000000 6 H 3.477317 2.206894 1.074424 2.090322 3.342198 7 H 2.169954 1.083741 2.116044 2.900461 3.357378 8 H 2.192552 1.081992 2.141980 3.344204 3.844171 9 H 1.072334 2.156669 3.229632 3.778794 3.385273 10 H 1.084299 2.151851 3.248841 3.467944 2.932911 11 H 3.965956 3.442068 2.091463 1.072575 2.148260 12 H 3.469209 3.961804 3.328643 2.149653 1.072798 13 C 1.534054 2.585593 2.714220 2.382194 1.363952 14 H 2.225278 3.551293 3.784272 3.359436 2.116701 15 C 2.882433 3.339321 2.924125 2.881765 2.572695 16 H 3.586942 4.011931 3.290874 2.829828 2.432882 17 C 2.872061 2.736520 2.316332 2.862698 3.136988 18 H 3.715622 3.189888 2.392600 3.010092 3.662169 19 C 3.112175 4.011842 4.079900 4.152328 3.538314 20 C 2.764133 2.860975 3.188767 3.982837 4.056378 21 O 3.000795 3.718749 4.137501 4.620567 4.262035 22 O 3.917767 5.032739 5.123515 4.999288 4.135735 23 O 3.077724 2.848958 3.516491 4.572959 4.813207 6 7 8 9 10 6 H 0.000000 7 H 2.638799 0.000000 8 H 2.440516 1.742614 0.000000 9 H 4.060827 2.876108 2.302907 0.000000 10 H 4.201414 2.256276 2.852596 1.729986 0.000000 11 H 2.410588 3.756240 4.225589 4.836430 4.506946 12 H 4.212610 4.355943 4.915788 4.303642 3.770981 13 C 3.769718 3.220689 3.390074 2.213572 2.066978 14 H 4.832299 4.138525 4.279224 2.602471 2.488470 15 C 3.609558 4.339457 3.665036 2.983384 3.861499 16 H 3.945270 4.914700 4.493280 3.878707 4.456255 17 C 2.715449 3.795729 2.747127 2.895398 3.950115 18 H 2.365373 4.155654 3.105624 3.834969 4.764445 19 C 4.822342 5.007159 4.182173 2.769226 3.975943 20 C 3.599623 3.907332 2.473485 2.249507 3.783070 21 O 4.754361 4.724177 3.549218 2.273463 3.889968 22 O 5.925612 5.961743 5.279275 3.567135 4.596668 23 O 3.750920 3.734759 2.061700 2.463847 3.947678 11 12 13 14 15 11 H 0.000000 12 H 2.462868 0.000000 13 C 3.334276 2.117623 0.000000 14 H 4.220789 2.443079 1.074255 0.000000 15 C 3.534035 3.128605 2.182364 2.619060 0.000000 16 H 3.220911 2.640897 2.502197 2.830903 1.063171 17 C 3.521515 3.939580 2.827933 3.554550 1.363160 18 H 3.397244 4.406532 3.674542 4.482075 2.175271 19 C 4.919855 4.030016 2.624149 2.561794 1.476429 20 C 4.810890 4.942859 3.274975 3.815454 2.266800 21 O 5.488067 4.984231 3.210665 3.342297 2.282936 22 O 5.717708 4.384594 3.211567 2.737489 2.431783 23 O 5.424195 5.794738 4.026678 4.630710 3.407211 16 17 18 19 20 16 H 0.000000 17 C 2.180473 0.000000 18 H 2.662710 1.062152 0.000000 19 C 2.199714 2.327321 3.285247 0.000000 20 C 3.308190 1.493258 2.255535 2.278216 0.000000 21 O 3.272359 2.331089 3.272926 1.386355 1.394951 22 O 2.781576 3.485067 4.398440 1.191513 3.413463 23 O 4.436146 2.439209 2.931767 3.395769 1.201864 21 22 23 21 O 0.000000 22 O 2.268908 0.000000 23 O 2.270287 4.473051 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 0.660894 0.201322 -1.489651 2 6 0 1.595705 1.167491 -0.718245 3 6 0 2.033148 0.548080 0.594227 4 6 0 2.328994 -0.751871 0.673940 5 6 0 1.631337 -1.667429 -0.137198 6 1 0 2.418171 1.231263 1.328670 7 1 0 2.485201 1.361880 -1.306042 8 1 0 1.119117 2.121563 -0.535718 9 1 0 -0.287020 0.676778 -1.648712 10 1 0 1.089080 0.025284 -2.470147 11 1 0 2.936011 -1.118259 1.478742 12 1 0 1.755537 -2.720201 0.027542 13 6 0 0.589717 -1.208276 -0.888576 14 1 0 -0.056846 -1.902773 -1.392217 15 6 0 -0.540790 -0.797641 0.932424 16 1 0 -0.233596 -1.688327 1.425013 17 6 0 -0.190809 0.483745 1.238641 18 1 0 0.235348 0.831259 2.147372 19 6 0 -1.789013 -0.806135 0.143938 20 6 0 -1.047796 1.337000 0.362657 21 8 0 -2.028139 0.516550 -0.195624 22 8 0 -2.504013 -1.701851 -0.181906 23 8 0 -0.854014 2.453278 -0.038400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744732 0.9134426 0.6878312 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7448207730 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.011007 -0.004333 -0.010566 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.577568296 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0015 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 0.010579285 -0.001481406 0.009104765 2 6 0.002829325 0.005208003 -0.000564284 3 6 0.013877653 -0.012976366 -0.028867148 4 6 -0.000926108 0.010962668 0.023710888 5 6 0.004069460 0.005928049 -0.000488863 6 1 0.001355375 0.000598506 0.000732647 7 1 0.001248335 0.001902972 0.001673997 8 1 0.002313406 -0.001203078 0.006828989 9 1 -0.004496542 -0.002734039 0.009595595 10 1 0.001046522 -0.003355380 -0.002287200 11 1 -0.000608300 0.000566267 0.001554612 12 1 -0.000486345 -0.000005058 0.000287080 13 6 0.008483334 -0.008347466 -0.001806639 14 1 0.000141693 0.000357726 0.000025405 15 6 -0.009096648 0.004924891 0.005574641 16 1 -0.005759844 0.000984807 -0.004822136 17 6 -0.019614664 -0.000844589 0.000489432 18 1 0.003504996 -0.001182267 -0.001443242 19 6 -0.005505392 0.001152730 0.000285091 20 6 0.025049166 -0.000364697 -0.007043717 21 8 -0.002142389 -0.005409403 -0.005495239 22 8 0.001132637 -0.001090518 -0.001417034 23 8 -0.026994955 0.006407648 -0.005627643 ------------------------------------------------------------------- Cartesian Forces: Max 0.028867148 RMS 0.008242489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041501484 RMS 0.009555317 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39847 0.00003 0.00237 0.01285 0.01420 Eigenvalues --- 0.01975 0.02219 0.02418 0.02586 0.02868 Eigenvalues --- 0.03204 0.03434 0.03736 0.04109 0.04371 Eigenvalues --- 0.04594 0.05073 0.05352 0.05580 0.05974 Eigenvalues --- 0.06285 0.06892 0.07083 0.07354 0.07631 Eigenvalues --- 0.09230 0.09360 0.10428 0.11509 0.11770 Eigenvalues --- 0.12597 0.14643 0.16204 0.17565 0.18902 Eigenvalues --- 0.19243 0.21264 0.22382 0.22881 0.23807 Eigenvalues --- 0.26157 0.27009 0.28478 0.30203 0.32812 Eigenvalues --- 0.33611 0.35329 0.37097 0.38980 0.39918 Eigenvalues --- 0.40296 0.40557 0.40593 0.40721 0.40757 Eigenvalues --- 0.40814 0.41022 0.43657 0.52787 0.54480 Eigenvalues --- 0.61161 0.66008 0.80183 Eigenvectors required to have negative eigenvalues: D45 R15 A44 A23 D67 1 0.34227 -0.27091 -0.26102 -0.24574 -0.22478 D68 D46 D50 R8 D32 1 -0.22240 0.20496 -0.18196 0.17753 -0.16420 RFO step: Lambda0=1.284759964D-02 Lambda=-1.95984181D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06249856 RMS(Int)= 0.00216933 Iteration 2 RMS(Cart)= 0.00286306 RMS(Int)= 0.00064868 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00064866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92903 0.00657 0.00000 0.00423 0.00424 2.93327 R2 2.02642 0.01838 0.00000 -0.00340 -0.00313 2.02329 R3 2.04903 0.00131 0.00000 0.00020 0.00020 2.04923 R4 2.89894 -0.00540 0.00000 -0.00636 -0.00637 2.89257 R5 2.86442 -0.00629 0.00000 0.00886 0.00885 2.87327 R6 2.04797 0.00116 0.00000 0.00148 0.00148 2.04945 R7 2.04467 0.00333 0.00000 -0.00444 -0.00469 2.03998 R8 2.52387 0.02561 0.00000 0.12871 0.12871 2.65257 R9 2.03037 0.00002 0.00000 -0.00184 -0.00184 2.02852 R10 2.66104 0.00032 0.00000 -0.03473 -0.03469 2.62635 R11 2.02687 0.00064 0.00000 -0.00019 -0.00019 2.02668 R12 2.02729 0.00034 0.00000 0.00043 0.00043 2.02772 R13 2.57750 0.00913 0.00000 0.06460 0.06465 2.64215 R14 3.89605 0.01421 0.00000 0.04713 0.04704 3.94308 R15 4.25095 0.03244 0.00000 0.03466 0.03355 4.28450 R16 4.65600 -0.00563 0.00000 0.06454 0.06577 4.72176 R17 2.03005 -0.00023 0.00000 -0.00109 -0.00109 2.02896 R18 2.00910 -0.00153 0.00000 -0.00326 -0.00326 2.00584 R19 2.57600 0.00622 0.00000 0.06812 0.06805 2.64404 R20 2.79005 -0.00061 0.00000 0.01136 0.01117 2.80122 R21 2.00718 0.00020 0.00000 0.00271 0.00271 2.00989 R22 2.82185 0.00020 0.00000 -0.01926 -0.01893 2.80292 R23 2.61983 -0.00074 0.00000 0.01073 0.01055 2.63038 R24 2.25163 -0.00141 0.00000 -0.00489 -0.00489 2.24674 R25 2.63607 0.00268 0.00000 -0.01073 -0.01062 2.62545 R26 2.27119 -0.01168 0.00000 -0.01777 -0.01817 2.25303 A1 1.90771 -0.00933 0.00000 -0.00663 -0.00691 1.90080 A2 1.88923 0.00151 0.00000 0.01197 0.01234 1.90156 A3 1.98860 -0.00190 0.00000 -0.00676 -0.00787 1.98073 A4 1.86182 -0.00328 0.00000 -0.00057 -0.00057 1.86125 A5 2.00923 0.01537 0.00000 -0.02005 -0.01963 1.98959 A6 1.79615 -0.00260 0.00000 0.02687 0.02687 1.82302 A7 1.92865 0.00722 0.00000 0.00737 0.00692 1.93557 A8 1.91441 0.00211 0.00000 -0.00844 -0.00831 1.90610 A9 1.94760 -0.00903 0.00000 -0.00663 -0.00693 1.94067 A10 1.88185 -0.00763 0.00000 -0.00718 -0.00692 1.87493 A11 1.91918 0.00533 0.00000 0.01967 0.01973 1.93891 A12 1.87010 0.00181 0.00000 -0.00537 -0.00528 1.86482 A13 2.10988 -0.00664 0.00000 -0.03467 -0.03521 2.07467 A14 2.02135 0.00390 0.00000 0.01375 0.01324 2.03459 A15 2.09292 0.00261 0.00000 0.00254 0.00207 2.09499 A16 2.08141 -0.00312 0.00000 -0.01616 -0.01672 2.06469 A17 2.09744 0.00290 0.00000 0.00100 0.00101 2.09845 A18 2.08347 0.00012 0.00000 0.00958 0.00970 2.09317 A19 2.08545 -0.00134 0.00000 0.01793 0.01807 2.10352 A20 2.06781 0.00300 0.00000 -0.00739 -0.00770 2.06011 A21 2.09828 -0.00154 0.00000 -0.00974 -0.00952 2.08876 A22 2.21945 0.01669 0.00000 -0.00481 -0.00612 2.21333 A23 1.87178 0.03276 0.00000 -0.00248 -0.00224 1.86954 A24 2.01105 0.01484 0.00000 0.01171 0.01083 2.02189 A25 2.08259 0.00059 0.00000 -0.00545 -0.00641 2.07618 A26 2.02447 -0.00017 0.00000 0.00217 0.00250 2.02697 A27 2.09471 -0.00067 0.00000 -0.00444 -0.00414 2.09057 A28 2.22590 0.00055 0.00000 0.00005 -0.00007 2.22583 A29 2.07933 0.00005 0.00000 -0.00516 -0.00541 2.07392 A30 1.92030 -0.00170 0.00000 -0.00824 -0.00883 1.91147 A31 2.21774 -0.00327 0.00000 0.02517 0.02348 2.24122 A32 1.83175 0.00344 0.00000 -0.02819 -0.02827 1.80348 A33 2.14743 -0.00252 0.00000 -0.02119 -0.02134 2.12608 A34 1.84537 -0.00132 0.00000 0.00147 0.00116 1.84653 A35 2.28855 0.00226 0.00000 0.00572 0.00585 2.29440 A36 2.14926 -0.00093 0.00000 -0.00720 -0.00707 2.14219 A37 1.73425 0.01268 0.00000 -0.01716 -0.01846 1.71579 A38 1.27365 0.01540 0.00000 0.08318 0.08457 1.35822 A39 1.87762 -0.00595 0.00000 0.03396 0.03360 1.91122 A40 2.25743 0.01579 0.00000 0.01805 0.01686 2.27429 A41 2.12473 -0.00658 0.00000 -0.03048 -0.03401 2.09072 A42 1.91974 0.00576 0.00000 -0.01012 -0.01008 1.90965 A43 1.05422 -0.00632 0.00000 -0.02195 -0.02164 1.03258 A44 1.65626 0.03377 0.00000 -0.04384 -0.04371 1.61255 D1 2.10349 0.00914 0.00000 -0.03862 -0.03872 2.06477 D2 -2.10728 0.00550 0.00000 -0.04819 -0.04818 -2.15546 D3 -0.03768 0.00348 0.00000 -0.06444 -0.06419 -0.10186 D4 -2.15822 0.00108 0.00000 -0.03627 -0.03638 -2.19459 D5 -0.08580 -0.00257 0.00000 -0.04585 -0.04584 -0.13164 D6 1.98381 -0.00458 0.00000 -0.06210 -0.06184 1.92196 D7 -0.17179 -0.00222 0.00000 0.00050 0.00015 -0.17163 D8 1.90063 -0.00587 0.00000 -0.00908 -0.00931 1.89132 D9 -2.31295 -0.00788 0.00000 -0.02533 -0.02531 -2.33826 D10 -0.95316 -0.00620 0.00000 0.04438 0.04494 -0.90821 D11 -0.42786 0.00099 0.00000 0.02858 0.02893 -0.39893 D12 -2.99207 -0.00141 0.00000 0.03400 0.03429 -2.95778 D13 -2.46677 0.00578 0.00000 0.01820 0.01828 -2.44850 D14 1.31092 -0.00426 0.00000 0.01207 0.01228 1.32320 D15 1.83621 0.00293 0.00000 -0.00373 -0.00374 1.83247 D16 -0.43212 -0.00079 0.00000 -0.06651 -0.06670 -0.49882 D17 3.13151 -0.00003 0.00000 -0.04653 -0.04653 3.08498 D18 -2.65597 0.00027 0.00000 -0.03231 -0.03259 -2.68856 D19 0.90766 0.00103 0.00000 -0.01233 -0.01241 0.89524 D20 1.60903 -0.00151 0.00000 -0.03895 -0.03906 1.56997 D21 -1.11053 -0.00075 0.00000 -0.01897 -0.01888 -1.12941 D22 0.68355 0.00059 0.00000 0.04966 0.04953 0.73309 D23 -2.82080 0.00086 0.00000 -0.00352 -0.00342 -2.82422 D24 -1.40856 -0.00151 0.00000 0.06004 0.05988 -1.34868 D25 1.37027 -0.00124 0.00000 0.00686 0.00692 1.37719 D26 2.84123 -0.00223 0.00000 0.05988 0.05950 2.90072 D27 -0.66312 -0.00196 0.00000 0.00670 0.00654 -0.65659 D28 0.67360 -0.00676 0.00000 0.08191 0.08161 0.75521 D29 -1.47298 -0.01354 0.00000 0.06315 0.06345 -1.40953 D30 2.76946 -0.00832 0.00000 0.06428 0.06423 2.83368 D31 -0.57839 0.00089 0.00000 -0.04878 -0.04830 -0.62669 D32 2.78256 0.00142 0.00000 -0.02103 -0.02056 2.76201 D33 2.94065 0.00046 0.00000 0.00471 0.00462 2.94527 D34 0.01842 0.00099 0.00000 0.03246 0.03236 0.05078 D35 -2.97896 0.00084 0.00000 -0.00374 -0.00352 -2.98249 D36 -0.10426 0.00112 0.00000 -0.00200 -0.00153 -0.10579 D37 -0.05495 0.00068 0.00000 -0.03232 -0.03227 -0.08722 D38 2.81975 0.00096 0.00000 -0.03058 -0.03028 2.78947 D39 0.60985 0.00066 0.00000 0.06838 0.06835 0.67819 D40 -2.97095 0.00000 0.00000 0.04918 0.04901 -2.92194 D41 -2.80066 0.00097 0.00000 0.07449 0.07467 -2.72599 D42 -0.09827 0.00032 0.00000 0.05529 0.05533 -0.04293 D43 -0.65615 0.00170 0.00000 -0.04833 -0.04770 -0.70385 D44 0.35947 -0.00462 0.00000 -0.03773 -0.03798 0.32149 D45 -0.31509 -0.04150 0.00000 0.01222 0.01214 -0.30295 D46 -2.15890 -0.03313 0.00000 -0.03519 -0.03391 -2.19281 D47 0.54885 -0.00483 0.00000 0.00009 -0.00035 0.54850 D48 -0.29478 -0.00112 0.00000 -0.06462 -0.06528 -0.36007 D49 -3.00631 0.00469 0.00000 0.00055 0.00095 -3.00536 D50 2.48017 -0.00451 0.00000 -0.10683 -0.10797 2.37220 D51 -0.23136 0.00130 0.00000 -0.04166 -0.04174 -0.27310 D52 2.98606 -0.00742 0.00000 0.00372 0.00368 2.98973 D53 -0.15647 -0.00201 0.00000 -0.00762 -0.00780 -0.16426 D54 0.17595 -0.00451 0.00000 0.04055 0.04074 0.21669 D55 -2.96657 0.00090 0.00000 0.02921 0.02927 -2.93731 D56 -1.10059 -0.01815 0.00000 -0.05256 -0.05290 -1.15348 D57 0.20819 0.00116 0.00000 0.03303 0.03375 0.24194 D58 -2.70134 -0.01318 0.00000 -0.06814 -0.06870 -2.77004 D59 2.44909 -0.01231 0.00000 -0.00531 -0.00640 2.44269 D60 -2.52532 0.00699 0.00000 0.08028 0.08024 -2.44508 D61 0.84834 -0.00735 0.00000 -0.02090 -0.02221 0.82613 D62 -0.03511 0.00494 0.00000 -0.02010 -0.02025 -0.05536 D63 3.10732 0.00007 0.00000 -0.00990 -0.01004 3.09728 D64 1.54938 0.01593 0.00000 -0.01451 -0.01274 1.53664 D65 -0.10301 -0.00403 0.00000 -0.01068 -0.01159 -0.11460 D66 2.82788 0.01259 0.00000 0.08808 0.08529 2.91317 D67 0.76888 0.02667 0.00000 -0.00252 -0.00267 0.76620 D68 -2.11198 0.00989 0.00000 -0.12465 -0.12256 -2.23454 Item Value Threshold Converged? Maximum Force 0.041501 0.000450 NO RMS Force 0.009555 0.000300 NO Maximum Displacement 0.321503 0.001800 NO RMS Displacement 0.063333 0.001200 NO Predicted change in Energy=-4.772319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.217651 -1.397975 0.335739 2 6 0 -2.519417 -0.573591 -0.778820 3 6 0 -2.864128 0.902389 -0.658466 4 6 0 -2.885949 1.491573 0.615389 5 6 0 -3.342808 0.731168 1.685259 6 1 0 -2.691866 1.508178 -1.527740 7 1 0 -1.444267 -0.665890 -0.670541 8 1 0 -2.768826 -0.952129 -1.758538 9 1 0 -3.880220 -2.105283 -0.119308 10 1 0 -2.469194 -1.972705 0.870001 11 1 0 -2.777413 2.553277 0.721224 12 1 0 -3.512865 1.184549 2.642812 13 6 0 -3.875671 -0.532527 1.413234 14 1 0 -4.417595 -1.058347 2.176529 15 6 0 -5.536939 0.359046 0.261210 16 1 0 -5.681665 1.164241 0.937512 17 6 0 -4.966931 0.410275 -1.015559 18 1 0 -4.852675 1.252513 -1.654935 19 6 0 -6.421189 -0.826430 0.361637 20 6 0 -5.206095 -0.951804 -1.551791 21 8 0 -6.136276 -1.607388 -0.754791 22 8 0 -7.222852 -1.143402 1.180423 23 8 0 -4.654637 -1.543697 -2.427587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552219 0.000000 3 C 2.530829 1.520469 0.000000 4 C 2.921937 2.518544 1.403681 0.000000 5 C 2.523909 2.907242 2.398227 1.389804 0.000000 6 H 3.492095 2.219094 1.073449 2.151963 3.369099 7 H 2.166435 1.084523 2.115574 2.895982 3.332571 8 H 2.187743 1.079511 2.158351 3.408948 3.875911 9 H 1.070678 2.152400 3.220129 3.803384 3.404516 10 H 1.084407 2.163019 3.279992 3.498533 2.956142 11 H 3.994346 3.477643 2.153252 1.072472 2.137549 12 H 3.475510 3.973105 3.376227 2.144232 1.073025 13 C 1.530681 2.578025 2.715537 2.390207 1.398166 14 H 2.223447 3.545724 3.780865 3.359344 2.144500 15 C 2.910631 3.325194 2.878358 2.904446 2.642083 16 H 3.605336 3.995706 3.248727 2.833185 2.493376 17 C 2.855828 2.648464 2.188943 2.856515 3.167832 18 H 3.696103 3.089713 2.251635 3.013226 3.702485 19 C 3.254226 4.072885 4.084373 4.235026 3.695201 20 C 2.777723 2.821129 3.117831 4.006225 4.096672 21 O 3.122736 3.761780 4.124950 4.695272 4.384763 22 O 4.101211 5.126950 5.154148 5.105985 4.338618 23 O 3.118034 2.866828 3.509850 4.647668 4.879693 6 7 8 9 10 6 H 0.000000 7 H 2.649125 0.000000 8 H 2.472307 1.737851 0.000000 9 H 4.056226 2.882634 2.291732 0.000000 10 H 4.232645 2.265283 2.835590 1.728382 0.000000 11 H 2.481409 3.751977 4.293853 4.860542 4.538903 12 H 4.262896 4.322215 4.948825 4.311294 3.768337 13 C 3.770305 3.204939 3.385456 2.195966 2.085040 14 H 4.825640 4.135277 4.267842 2.579867 2.517803 15 C 3.551800 4.320720 3.668925 2.993732 3.901122 16 H 3.890329 4.887818 4.498037 3.879673 4.490541 17 C 2.577526 3.699504 2.690693 2.883096 3.933525 18 H 2.179596 4.033181 3.035392 3.818196 4.739020 19 C 4.788318 5.085363 4.225009 2.885013 4.146160 20 C 3.517590 3.874235 2.446022 2.267259 3.794462 21 O 4.708308 4.786279 3.574436 2.396149 4.027518 22 O 5.907187 6.086553 5.339703 3.713180 4.835429 23 O 3.738467 3.763539 2.086591 2.498650 3.979233 11 12 13 14 15 11 H 0.000000 12 H 2.471195 0.000000 13 C 3.347721 2.142858 0.000000 14 H 4.225156 2.463035 1.073680 0.000000 15 C 3.555454 3.232702 2.209496 2.632562 0.000000 16 H 3.226590 2.759013 2.523281 2.841291 1.061447 17 C 3.521770 4.012167 2.824670 3.556410 1.399168 18 H 3.412453 4.502260 3.681653 4.495497 2.222186 19 C 4.982853 4.207866 2.769818 2.713302 1.482341 20 C 4.832255 5.002572 3.276765 3.812277 2.261583 21 O 5.547226 5.120635 3.311494 3.442085 2.293103 22 O 5.799847 4.617568 3.410423 2.978074 2.438156 23 O 5.497652 5.869916 4.047364 4.635692 3.410061 16 17 18 19 20 16 H 0.000000 17 C 2.212193 0.000000 18 H 2.723197 1.063589 0.000000 19 C 2.200295 2.353928 3.293752 0.000000 20 C 3.301582 1.483241 2.234851 2.270106 0.000000 21 O 3.279099 2.346558 3.261430 1.391935 1.389329 22 O 2.785584 3.510759 4.404248 1.188926 3.401325 23 O 4.439776 2.430917 2.907748 3.378602 1.192251 21 22 23 21 O 0.000000 22 O 2.267374 0.000000 23 O 2.235522 4.446763 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 0.749151 0.251391 -1.507122 2 6 0 1.586166 1.228468 -0.638727 3 6 0 1.952622 0.592697 0.692938 4 6 0 2.364169 -0.749149 0.712868 5 6 0 1.763502 -1.635739 -0.172973 6 1 0 2.259065 1.260346 1.475645 7 1 0 2.512059 1.460011 -1.153802 8 1 0 1.066962 2.163623 -0.492929 9 1 0 -0.212557 0.685518 -1.688786 10 1 0 1.227767 0.141160 -2.473928 11 1 0 2.946164 -1.123365 1.532283 12 1 0 1.941393 -2.690857 -0.092589 13 6 0 0.693756 -1.170837 -0.943933 14 1 0 0.081280 -1.869235 -1.482357 15 6 0 -0.534763 -0.845623 0.863510 16 1 0 -0.215421 -1.738535 1.340375 17 6 0 -0.176446 0.467911 1.185859 18 1 0 0.214188 0.840354 2.102326 19 6 0 -1.831632 -0.843234 0.145555 20 6 0 -1.064771 1.285908 0.324601 21 8 0 -2.074417 0.484660 -0.193908 22 8 0 -2.574056 -1.726359 -0.141572 23 8 0 -0.955456 2.414227 -0.044731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812513 0.8819323 0.6707485 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.5947578289 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.007580 0.007372 -0.011524 Ang= -1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.576873990 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0020 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 0.006750957 0.003164833 0.006773887 2 6 0.015473914 0.005095735 0.003312804 3 6 -0.006745659 -0.005947301 0.010796807 4 6 -0.002293318 -0.011587157 -0.014400478 5 6 -0.003462882 -0.004431337 -0.008795516 6 1 0.004066318 0.001247846 0.002134395 7 1 0.001332954 0.000588159 0.001534272 8 1 0.001081770 0.000949625 0.004395080 9 1 -0.006203983 -0.004729320 0.007885207 10 1 0.001210853 -0.001563115 -0.001951001 11 1 0.003005381 -0.000359241 0.000351001 12 1 -0.000849906 0.000922138 -0.000722500 13 6 -0.004512331 0.009170454 -0.008992200 14 1 0.001764872 -0.000232226 0.001671374 15 6 0.008810309 -0.002709208 0.004359550 16 1 -0.005430924 0.003234569 -0.004254251 17 6 -0.008210098 0.006702121 0.022473952 18 1 -0.007674603 -0.000423851 -0.001316432 19 6 0.003730320 0.002622635 -0.002421804 20 6 0.007583641 -0.005609586 -0.013215463 21 8 -0.000098172 0.003073276 0.004776946 22 8 -0.001710418 -0.001251654 0.003074067 23 8 -0.007618994 0.002072606 -0.017469695 ------------------------------------------------------------------- Cartesian Forces: Max 0.022473952 RMS 0.006546806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021163615 RMS 0.005023573 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37762 -0.01354 0.00205 0.01285 0.01478 Eigenvalues --- 0.01980 0.02237 0.02586 0.02769 0.03164 Eigenvalues --- 0.03442 0.03565 0.03760 0.04336 0.04554 Eigenvalues --- 0.04705 0.05246 0.05486 0.05514 0.06112 Eigenvalues --- 0.06208 0.07002 0.07121 0.07430 0.08806 Eigenvalues --- 0.09309 0.09412 0.10780 0.11718 0.11856 Eigenvalues --- 0.12684 0.14375 0.16370 0.17483 0.18937 Eigenvalues --- 0.19921 0.21230 0.22423 0.22938 0.23896 Eigenvalues --- 0.26252 0.27134 0.28463 0.30198 0.32819 Eigenvalues --- 0.33805 0.35050 0.37924 0.39274 0.40068 Eigenvalues --- 0.40419 0.40556 0.40604 0.40746 0.40776 Eigenvalues --- 0.40813 0.41055 0.43743 0.52802 0.54085 Eigenvalues --- 0.62307 0.65991 0.82938 Eigenvectors required to have negative eigenvalues: D45 R15 A23 A44 D67 1 0.32172 -0.28841 -0.25057 -0.24892 -0.21497 D46 D68 D50 D59 D32 1 0.21196 -0.19594 -0.18978 0.18324 -0.17712 RFO step: Lambda0=7.136808622D-04 Lambda=-2.51260201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.06995391 RMS(Int)= 0.00287380 Iteration 2 RMS(Cart)= 0.00354880 RMS(Int)= 0.00098356 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00098353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93327 0.00021 0.00000 0.01380 0.01417 2.94744 R2 2.02329 0.00175 0.00000 -0.01011 -0.00884 2.01445 R3 2.04923 0.00070 0.00000 -0.00514 -0.00514 2.04410 R4 2.89257 -0.00450 0.00000 0.00991 0.00954 2.90210 R5 2.87327 -0.01316 0.00000 -0.01158 -0.01142 2.86185 R6 2.04945 0.00142 0.00000 0.00482 0.00482 2.05428 R7 2.03998 -0.00081 0.00000 -0.00172 -0.00239 2.03759 R8 2.65257 -0.02050 0.00000 -0.00320 -0.00304 2.64953 R9 2.02852 -0.00037 0.00000 -0.00073 -0.00073 2.02780 R10 2.62635 -0.00491 0.00000 -0.02688 -0.02657 2.59978 R11 2.02668 -0.00002 0.00000 0.00022 0.00022 2.02690 R12 2.02772 -0.00012 0.00000 -0.00017 -0.00017 2.02755 R13 2.64215 -0.00839 0.00000 -0.00483 -0.00466 2.63749 R14 3.94308 0.00889 0.00000 0.10408 0.10280 4.04589 R15 4.28450 -0.00351 0.00000 0.03604 0.03770 4.32219 R16 4.72176 0.00563 0.00000 0.21188 0.21026 4.93203 R17 2.02896 0.00041 0.00000 0.00090 0.00090 2.02986 R18 2.00584 0.00048 0.00000 0.00251 0.00251 2.00836 R19 2.64404 -0.00444 0.00000 -0.00119 -0.00131 2.64274 R20 2.80122 -0.00354 0.00000 -0.00718 -0.00714 2.79408 R21 2.00989 -0.00037 0.00000 0.00372 0.00372 2.01361 R22 2.80292 0.01399 0.00000 0.00227 0.00241 2.80533 R23 2.63038 0.00161 0.00000 -0.00658 -0.00663 2.62374 R24 2.24674 0.00360 0.00000 0.00682 0.00682 2.25356 R25 2.62545 0.00372 0.00000 0.02373 0.02371 2.64916 R26 2.25303 0.01330 0.00000 -0.00498 -0.00380 2.24923 A1 1.90080 0.00402 0.00000 0.03089 0.02880 1.92960 A2 1.90156 -0.00432 0.00000 0.00192 0.00195 1.90351 A3 1.98073 -0.00295 0.00000 -0.03387 -0.03529 1.94544 A4 1.86125 -0.00001 0.00000 0.00133 0.00249 1.86374 A5 1.98959 -0.00418 0.00000 -0.06963 -0.06913 1.92047 A6 1.82302 0.00750 0.00000 0.07526 0.07592 1.89894 A7 1.93557 0.00211 0.00000 0.00613 0.00558 1.94115 A8 1.90610 -0.00122 0.00000 -0.02148 -0.02132 1.88477 A9 1.94067 0.00172 0.00000 0.01594 0.01455 1.95522 A10 1.87493 0.00082 0.00000 -0.01543 -0.01524 1.85969 A11 1.93891 -0.00748 0.00000 0.00879 0.00987 1.94878 A12 1.86482 0.00416 0.00000 0.00408 0.00414 1.86896 A13 2.07467 0.00044 0.00000 -0.00751 -0.00785 2.06682 A14 2.03459 0.00012 0.00000 0.00097 0.00037 2.03496 A15 2.09499 -0.00134 0.00000 -0.01254 -0.01264 2.08236 A16 2.06469 0.00167 0.00000 -0.01053 -0.01153 2.05316 A17 2.09845 -0.00094 0.00000 -0.00093 -0.00080 2.09766 A18 2.09317 -0.00052 0.00000 0.00334 0.00346 2.09663 A19 2.10352 -0.00179 0.00000 0.01150 0.01186 2.11538 A20 2.06011 0.00257 0.00000 -0.00850 -0.00927 2.05084 A21 2.08876 -0.00051 0.00000 -0.00145 -0.00105 2.08771 A22 2.21333 -0.00371 0.00000 -0.04315 -0.04543 2.16789 A23 1.86954 -0.00179 0.00000 -0.01081 -0.01179 1.85775 A24 2.02189 -0.00524 0.00000 -0.04972 -0.04920 1.97269 A25 2.07618 -0.00347 0.00000 -0.01373 -0.01590 2.06028 A26 2.02697 0.00222 0.00000 0.00388 0.00440 2.03137 A27 2.09057 0.00107 0.00000 -0.00709 -0.00651 2.08406 A28 2.22583 -0.00050 0.00000 -0.00995 -0.01030 2.21553 A29 2.07392 0.00086 0.00000 0.00263 0.00166 2.07557 A30 1.91147 -0.00179 0.00000 -0.01746 -0.01853 1.89294 A31 2.24122 -0.00270 0.00000 0.01534 0.01464 2.25586 A32 1.80348 0.00769 0.00000 0.01845 0.01830 1.82178 A33 2.12608 -0.00579 0.00000 -0.04981 -0.04941 2.07668 A34 1.84653 0.00130 0.00000 0.00381 0.00373 1.85027 A35 2.29440 -0.00087 0.00000 -0.00219 -0.00216 2.29224 A36 2.14219 -0.00040 0.00000 -0.00158 -0.00155 2.14064 A37 1.71579 0.00101 0.00000 0.01409 0.01015 1.72593 A38 1.35822 -0.00426 0.00000 -0.05522 -0.05429 1.30393 A39 1.91122 -0.01332 0.00000 -0.03238 -0.03290 1.87832 A40 2.27429 0.01171 0.00000 0.03096 0.02821 2.30250 A41 2.09072 0.00161 0.00000 0.01000 0.01062 2.10134 A42 1.90965 0.00633 0.00000 0.00922 0.00903 1.91868 A43 1.03258 0.00122 0.00000 -0.01736 -0.01787 1.01471 A44 1.61255 0.00659 0.00000 0.00421 0.00083 1.61338 D1 2.06477 -0.00335 0.00000 -0.03728 -0.03817 2.02660 D2 -2.15546 -0.00183 0.00000 -0.06585 -0.06647 -2.22194 D3 -0.10186 0.00355 0.00000 -0.06466 -0.06615 -0.16802 D4 -2.19459 -0.00352 0.00000 -0.01770 -0.01782 -2.21241 D5 -0.13164 -0.00200 0.00000 -0.04627 -0.04612 -0.17776 D6 1.92196 0.00338 0.00000 -0.04508 -0.04580 1.87617 D7 -0.17163 0.00123 0.00000 0.05686 0.05625 -0.11539 D8 1.89132 0.00275 0.00000 0.02829 0.02795 1.91926 D9 -2.33826 0.00813 0.00000 0.02948 0.02827 -2.31000 D10 -0.90821 -0.00817 0.00000 0.03341 0.03404 -0.87417 D11 -0.39893 -0.00477 0.00000 0.01463 0.01350 -0.38544 D12 -2.95778 -0.00516 0.00000 0.01454 0.01504 -2.94274 D13 -2.44850 -0.00176 0.00000 -0.00424 -0.00550 -2.45400 D14 1.32320 -0.01205 0.00000 -0.04077 -0.04090 1.28229 D15 1.83247 -0.00865 0.00000 -0.05955 -0.06144 1.77103 D16 -0.49882 0.00139 0.00000 -0.11185 -0.11062 -0.60944 D17 3.08498 0.00148 0.00000 -0.07080 -0.06936 3.01562 D18 -2.68856 0.00189 0.00000 -0.06646 -0.06808 -2.75665 D19 0.89524 0.00198 0.00000 -0.02541 -0.02683 0.86841 D20 1.56997 -0.00065 0.00000 -0.07970 -0.07969 1.49028 D21 -1.12941 -0.00057 0.00000 -0.03865 -0.03844 -1.16785 D22 0.73309 0.00019 0.00000 0.01368 0.01337 0.74645 D23 -2.82422 -0.00209 0.00000 -0.03692 -0.03684 -2.86106 D24 -1.34868 -0.00004 0.00000 0.04572 0.04519 -1.30349 D25 1.37719 -0.00232 0.00000 -0.00488 -0.00502 1.37218 D26 2.90072 -0.00147 0.00000 0.04511 0.04392 2.94464 D27 -0.65659 -0.00374 0.00000 -0.00549 -0.00629 -0.66287 D28 0.75521 -0.00184 0.00000 0.11014 0.11001 0.86522 D29 -1.40953 -0.00038 0.00000 0.08421 0.08431 -1.32522 D30 2.83368 0.00019 0.00000 0.09559 0.09487 2.92856 D31 -0.62669 -0.00164 0.00000 -0.03675 -0.03672 -0.66341 D32 2.76201 -0.00247 0.00000 -0.00055 -0.00025 2.76176 D33 2.94527 0.00034 0.00000 0.01232 0.01168 2.95696 D34 0.05078 -0.00048 0.00000 0.04851 0.04816 0.09894 D35 -2.98249 -0.00003 0.00000 -0.02206 -0.02178 -3.00427 D36 -0.10579 0.00108 0.00000 -0.01587 -0.01546 -0.12125 D37 -0.08722 0.00073 0.00000 -0.05875 -0.05886 -0.14608 D38 2.78947 0.00185 0.00000 -0.05256 -0.05253 2.73694 D39 0.67819 -0.00161 0.00000 0.09760 0.09754 0.77573 D40 -2.92194 -0.00147 0.00000 0.05775 0.05770 -2.86424 D41 -2.72599 -0.00072 0.00000 0.10578 0.10581 -2.62018 D42 -0.04293 -0.00057 0.00000 0.06593 0.06597 0.02304 D43 -0.70385 -0.00007 0.00000 -0.06456 -0.06263 -0.76649 D44 0.32149 -0.00942 0.00000 -0.15710 -0.15440 0.16709 D45 -0.30295 -0.02116 0.00000 -0.12097 -0.12242 -0.42536 D46 -2.19281 -0.00696 0.00000 -0.08066 -0.08180 -2.27461 D47 0.54850 0.00274 0.00000 0.01701 0.01832 0.56682 D48 -0.36007 0.00115 0.00000 -0.04119 -0.04188 -0.40194 D49 -3.00536 0.00382 0.00000 0.00651 0.00612 -2.99924 D50 2.37220 -0.00257 0.00000 -0.10787 -0.10850 2.26369 D51 -0.27310 0.00011 0.00000 -0.06017 -0.06051 -0.33361 D52 2.98973 -0.00538 0.00000 -0.01921 -0.01976 2.96997 D53 -0.16426 -0.00278 0.00000 -0.01635 -0.01668 -0.18095 D54 0.21669 -0.00174 0.00000 0.04366 0.04336 0.26005 D55 -2.93731 0.00086 0.00000 0.04652 0.04644 -2.89087 D56 -1.15348 0.00515 0.00000 0.10943 0.10954 -1.04394 D57 0.24194 -0.00018 0.00000 0.05259 0.05245 0.29439 D58 -2.77004 0.00011 0.00000 -0.02665 -0.02704 -2.79708 D59 2.44269 0.00685 0.00000 0.13143 0.13116 2.57385 D60 -2.44508 0.00152 0.00000 0.07459 0.07407 -2.37101 D61 0.82613 0.00182 0.00000 -0.00465 -0.00542 0.82071 D62 -0.05536 0.00196 0.00000 -0.01012 -0.01038 -0.06575 D63 3.09728 -0.00035 0.00000 -0.01266 -0.01312 3.08416 D64 1.53664 0.00178 0.00000 -0.02224 -0.02334 1.51330 D65 -0.11460 -0.00038 0.00000 -0.02484 -0.02423 -0.13883 D66 2.91317 0.00039 0.00000 0.04701 0.04635 2.95953 D67 0.76620 0.00750 0.00000 0.14500 0.14800 0.91420 D68 -2.23454 0.00862 0.00000 0.06124 0.06254 -2.17200 Item Value Threshold Converged? Maximum Force 0.021164 0.000450 NO RMS Force 0.005024 0.000300 NO Maximum Displacement 0.308789 0.001800 NO RMS Displacement 0.069653 0.001200 NO Predicted change in Energy=-1.421774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215076 -1.405663 0.351090 2 6 0 -2.492668 -0.596468 -0.769644 3 6 0 -2.825101 0.878413 -0.681879 4 6 0 -2.842922 1.484349 0.582372 5 6 0 -3.345986 0.753101 1.633501 6 1 0 -2.601854 1.473450 -1.546494 7 1 0 -1.421083 -0.682536 -0.608301 8 1 0 -2.698074 -0.992955 -1.751082 9 1 0 -3.907669 -2.096203 -0.072976 10 1 0 -2.483323 -1.989934 0.892583 11 1 0 -2.725327 2.546610 0.673019 12 1 0 -3.503010 1.199537 2.596428 13 6 0 -3.936161 -0.476908 1.338972 14 1 0 -4.558979 -0.952477 2.073641 15 6 0 -5.530449 0.320416 0.333126 16 1 0 -5.699395 1.104136 1.030791 17 6 0 -5.020005 0.444480 -0.962942 18 1 0 -5.016079 1.292850 -1.607665 19 6 0 -6.391808 -0.880256 0.384050 20 6 0 -5.182303 -0.907550 -1.554100 21 8 0 -6.098276 -1.610972 -0.759462 22 8 0 -7.191318 -1.242373 1.191385 23 8 0 -4.660265 -1.437006 -2.483520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559717 0.000000 3 C 2.536949 1.514427 0.000000 4 C 2.923040 2.506078 1.402072 0.000000 5 C 2.514354 2.885238 2.376554 1.375743 0.000000 6 H 3.502307 2.213589 1.073064 2.142499 3.344398 7 H 2.159110 1.087076 2.100773 2.852144 3.285115 8 H 2.203803 1.078246 2.159016 3.406321 3.863147 9 H 1.066002 2.176414 3.223516 3.792561 3.368395 10 H 1.081689 2.169063 3.289857 3.506592 2.969409 11 H 3.995491 3.466171 2.151414 1.072587 2.127068 12 H 3.451306 3.946754 3.363031 2.138517 1.072935 13 C 1.535727 2.558169 2.674918 2.369419 1.395700 14 H 2.231285 3.532797 3.735154 3.332695 2.138708 15 C 2.888013 3.359299 2.942873 2.939330 2.578773 16 H 3.596237 4.051755 3.353468 2.916346 2.454591 17 C 2.899564 2.740140 2.254972 2.865137 3.104690 18 H 3.789763 3.261810 2.414378 3.091204 3.685878 19 C 3.220056 4.076131 4.117101 4.269108 3.675053 20 C 2.783495 2.818914 3.083315 3.969685 4.036164 21 O 3.096500 3.745628 4.112995 4.688161 4.346287 22 O 4.067340 5.132264 5.202951 5.168602 4.354763 23 O 3.181912 2.888313 3.460477 4.608334 4.844973 6 7 8 9 10 6 H 0.000000 7 H 2.631103 0.000000 8 H 2.476745 1.741555 0.000000 9 H 4.076619 2.910005 2.344422 0.000000 10 H 4.237708 2.256168 2.833558 1.724053 0.000000 11 H 2.468431 3.710824 4.290166 4.848726 4.548296 12 H 4.248636 4.259918 4.935158 4.260442 3.757069 13 C 3.729635 3.187439 3.368619 2.148609 2.144585 14 H 4.777115 4.136673 4.253599 2.517991 2.603759 15 C 3.665940 4.333484 3.753826 2.939112 3.864671 16 H 4.046423 4.917598 4.598318 3.830241 4.464917 17 C 2.691981 3.787898 2.842314 2.912799 3.975437 18 H 2.421743 4.221952 3.258622 3.881948 4.841772 19 C 4.861139 5.072668 4.267922 2.803274 4.094661 20 C 3.511115 3.884835 2.493489 2.287207 3.800303 21 O 4.728428 4.770846 3.595362 2.346374 3.992586 22 O 5.994568 6.070246 5.376761 3.620771 4.776331 23 O 3.685895 3.818111 2.140991 2.609916 4.054981 11 12 13 14 15 11 H 0.000000 12 H 2.473641 0.000000 13 C 3.324345 2.139926 0.000000 14 H 4.191375 2.453475 1.074154 0.000000 15 C 3.597245 3.163210 2.046755 2.365037 0.000000 16 H 3.324727 2.698968 2.388236 2.572497 1.062778 17 C 3.515802 3.942144 2.706008 3.374147 1.398476 18 H 3.467128 4.469058 3.602906 4.336178 2.230890 19 C 5.026927 4.191099 2.665477 2.493832 1.478562 20 C 4.788319 4.948406 3.179337 3.681176 2.278317 21 O 5.542045 5.088846 3.219357 3.290823 2.290509 22 O 5.879640 4.641194 3.347202 2.791348 2.436679 23 O 5.438466 5.839218 4.007188 4.583965 3.432090 16 17 18 19 20 16 H 0.000000 17 C 2.207189 0.000000 18 H 2.732029 1.065559 0.000000 19 C 2.198982 2.334771 3.252990 0.000000 20 C 3.316010 1.484518 2.207319 2.284748 0.000000 21 O 3.276571 2.330011 3.212908 1.388425 1.401877 22 O 2.785270 3.493021 4.358176 1.192533 3.418470 23 O 4.459548 2.445723 2.888917 3.395757 1.190239 21 22 23 21 O 0.000000 22 O 2.266364 0.000000 23 O 2.251781 4.466434 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 0.732861 0.177602 -1.532551 2 6 0 1.625986 1.160391 -0.714523 3 6 0 1.994393 0.574360 0.632449 4 6 0 2.371869 -0.774605 0.692559 5 6 0 1.701869 -1.661509 -0.118100 6 1 0 2.372981 1.259011 1.366882 7 1 0 2.557599 1.298493 -1.257439 8 1 0 1.170614 2.132615 -0.614378 9 1 0 -0.232381 0.598587 -1.698204 10 1 0 1.177656 0.023297 -2.506408 11 1 0 2.957769 -1.134526 1.515736 12 1 0 1.854952 -2.719814 -0.030084 13 6 0 0.600644 -1.180554 -0.828003 14 1 0 -0.093313 -1.877152 -1.260419 15 6 0 -0.562880 -0.868930 0.826780 16 1 0 -0.296445 -1.781307 1.302254 17 6 0 -0.180293 0.420837 1.208700 18 1 0 0.137220 0.775379 2.162063 19 6 0 -1.858644 -0.782798 0.119869 20 6 0 -0.983895 1.316429 0.339257 21 8 0 -2.034291 0.557785 -0.195896 22 8 0 -2.652348 -1.622576 -0.174990 23 8 0 -0.845624 2.457050 0.028559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959987 0.8839228 0.6724266 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.5504692973 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.003185 -0.002995 0.017254 Ang= 2.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.583634543 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0019 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 -0.003810836 0.011673932 -0.000383907 2 6 0.017921621 -0.000173946 0.006506806 3 6 -0.022971446 -0.008447896 -0.002887839 4 6 -0.007910937 -0.006456079 -0.002945672 5 6 0.005565697 0.012091176 -0.000596142 6 1 0.000301700 0.000312282 0.000176752 7 1 0.000236274 -0.000073067 -0.000568242 8 1 -0.001164895 0.000826807 0.003320078 9 1 -0.004159675 -0.008702914 -0.000064005 10 1 -0.000559365 0.001986782 0.003659317 11 1 0.006372574 -0.000831197 0.001303632 12 1 -0.001922204 0.002618457 -0.001279038 13 6 -0.016911380 -0.009720975 -0.003342849 14 1 0.010670953 -0.004244728 0.007603205 15 6 0.020580137 -0.004558451 0.017392145 16 1 -0.010135058 0.004251829 -0.006238893 17 6 0.023845681 0.006810753 -0.005686589 18 1 -0.003962786 0.002117466 0.002462020 19 6 -0.006132722 -0.002930957 -0.002205048 20 6 -0.008678935 0.003682340 -0.007463766 21 8 0.003853465 -0.002038287 0.003474136 22 8 0.003629844 0.000462394 0.000295978 23 8 -0.004657707 0.001344280 -0.012532081 ------------------------------------------------------------------- Cartesian Forces: Max 0.023845681 RMS 0.007777859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028101648 RMS 0.007052575 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39297 -0.01583 0.00352 0.01339 0.01495 Eigenvalues --- 0.02042 0.02239 0.02633 0.02775 0.03346 Eigenvalues --- 0.03591 0.03736 0.04289 0.04541 0.04701 Eigenvalues --- 0.04738 0.05323 0.05507 0.05984 0.06184 Eigenvalues --- 0.06337 0.07107 0.07247 0.07740 0.08924 Eigenvalues --- 0.09418 0.10200 0.11341 0.11666 0.12043 Eigenvalues --- 0.12808 0.15536 0.16375 0.18231 0.19024 Eigenvalues --- 0.20085 0.22096 0.22747 0.22928 0.24198 Eigenvalues --- 0.26286 0.27136 0.28528 0.30353 0.32821 Eigenvalues --- 0.33886 0.35202 0.37977 0.39257 0.40081 Eigenvalues --- 0.40416 0.40557 0.40611 0.40751 0.40778 Eigenvalues --- 0.40815 0.41050 0.43746 0.52736 0.55201 Eigenvalues --- 0.62341 0.66086 0.82807 Eigenvectors required to have negative eigenvalues: D45 R15 A23 A44 D59 1 0.26933 -0.25558 -0.24316 -0.23668 0.22672 D50 D29 D46 D68 D32 1 -0.22295 0.18077 0.17164 -0.16771 -0.16457 RFO step: Lambda0=7.676413041D-03 Lambda=-2.71285104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.03524722 RMS(Int)= 0.00168198 Iteration 2 RMS(Cart)= 0.00317511 RMS(Int)= 0.00029026 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00029024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94744 -0.00375 0.00000 0.00452 0.00453 2.95197 R2 2.01445 0.00036 0.00000 0.00599 0.00604 2.02049 R3 2.04410 0.00038 0.00000 -0.00283 -0.00283 2.04126 R4 2.90210 0.00016 0.00000 -0.00336 -0.00331 2.89879 R5 2.86185 -0.00312 0.00000 -0.00300 -0.00307 2.85878 R6 2.05428 0.00015 0.00000 0.00062 0.00062 2.05490 R7 2.03759 -0.00458 0.00000 -0.00957 -0.00955 2.02804 R8 2.64953 -0.00192 0.00000 0.01187 0.01182 2.66136 R9 2.02780 0.00009 0.00000 0.00026 0.00026 2.02805 R10 2.59978 -0.00542 0.00000 -0.00432 -0.00428 2.59550 R11 2.02690 -0.00001 0.00000 0.00080 0.00080 2.02770 R12 2.02755 0.00022 0.00000 0.00035 0.00035 2.02790 R13 2.63749 0.00651 0.00000 0.03942 0.03950 2.67699 R14 4.04589 -0.00561 0.00000 0.07039 0.07027 4.11616 R15 4.32219 -0.01255 0.00000 0.12439 0.12512 4.44731 R16 4.93203 0.01482 0.00000 0.22299 0.22233 5.15436 R17 2.02986 0.00089 0.00000 0.00170 0.00170 2.03155 R18 2.00836 0.00065 0.00000 0.00073 0.00073 2.00909 R19 2.64274 0.00533 0.00000 0.01709 0.01705 2.65978 R20 2.79408 0.00580 0.00000 0.01258 0.01249 2.80656 R21 2.01361 0.00018 0.00000 -0.00200 -0.00200 2.01161 R22 2.80533 0.00884 0.00000 0.01077 0.01083 2.81616 R23 2.62374 0.00164 0.00000 -0.01165 -0.01165 2.61209 R24 2.25356 -0.00237 0.00000 -0.00097 -0.00097 2.25259 R25 2.64916 -0.00077 0.00000 0.01602 0.01611 2.66527 R26 2.24923 0.00077 0.00000 -0.01998 -0.01983 2.22939 A1 1.92960 0.00059 0.00000 -0.00552 -0.00592 1.92368 A2 1.90351 -0.00258 0.00000 0.00121 0.00110 1.90461 A3 1.94544 0.00662 0.00000 -0.00422 -0.00421 1.94122 A4 1.86374 0.00763 0.00000 0.01508 0.01532 1.87905 A5 1.92047 -0.01034 0.00000 -0.01988 -0.01997 1.90050 A6 1.89894 -0.00187 0.00000 0.01475 0.01479 1.91373 A7 1.94115 -0.00601 0.00000 0.01000 0.01000 1.95116 A8 1.88477 -0.00186 0.00000 -0.00033 -0.00023 1.88454 A9 1.95522 0.01012 0.00000 0.02434 0.02415 1.97938 A10 1.85969 0.00964 0.00000 -0.00180 -0.00195 1.85774 A11 1.94878 -0.01062 0.00000 -0.01836 -0.01830 1.93048 A12 1.86896 -0.00076 0.00000 -0.01573 -0.01591 1.85305 A13 2.06682 0.00124 0.00000 0.00387 0.00371 2.07053 A14 2.03496 -0.00103 0.00000 -0.00828 -0.00821 2.02675 A15 2.08236 -0.00163 0.00000 0.00333 0.00342 2.08577 A16 2.05316 0.00532 0.00000 0.00252 0.00237 2.05553 A17 2.09766 -0.00176 0.00000 0.00219 0.00223 2.09989 A18 2.09663 -0.00229 0.00000 -0.00686 -0.00680 2.08983 A19 2.11538 0.00133 0.00000 0.00127 0.00126 2.11663 A20 2.05084 -0.00504 0.00000 -0.00540 -0.00544 2.04540 A21 2.08771 0.00362 0.00000 0.00163 0.00163 2.08934 A22 2.16789 -0.01032 0.00000 0.01747 0.01751 2.18541 A23 1.85775 -0.02551 0.00000 -0.00255 -0.00308 1.85467 A24 1.97269 -0.01066 0.00000 -0.01109 -0.01111 1.96158 A25 2.06028 -0.00279 0.00000 -0.00425 -0.00443 2.05585 A26 2.03137 -0.00032 0.00000 -0.00209 -0.00225 2.02912 A27 2.08406 0.00229 0.00000 -0.00696 -0.00707 2.07699 A28 2.21553 -0.00230 0.00000 -0.00109 -0.00123 2.21430 A29 2.07557 0.00009 0.00000 -0.01263 -0.01266 2.06291 A30 1.89294 0.00027 0.00000 -0.00142 -0.00183 1.89110 A31 2.25586 0.00174 0.00000 -0.01461 -0.01475 2.24111 A32 1.82178 -0.00460 0.00000 0.01050 0.01030 1.83208 A33 2.07668 0.00188 0.00000 0.01573 0.01577 2.09245 A34 1.85027 0.00255 0.00000 0.00261 0.00240 1.85267 A35 2.29224 -0.00266 0.00000 -0.00627 -0.00617 2.28607 A36 2.14064 0.00010 0.00000 0.00370 0.00380 2.14444 A37 1.72593 -0.00699 0.00000 -0.02613 -0.02687 1.69906 A38 1.30393 -0.01488 0.00000 -0.07696 -0.07727 1.22666 A39 1.87832 0.00549 0.00000 -0.00679 -0.00766 1.87066 A40 2.30250 -0.00207 0.00000 0.02782 0.02762 2.33012 A41 2.10134 -0.00368 0.00000 -0.02178 -0.02083 2.08051 A42 1.91868 -0.00271 0.00000 0.01323 0.01317 1.93185 A43 1.01471 0.00196 0.00000 -0.03177 -0.03136 0.98336 A44 1.61338 -0.02810 0.00000 -0.05412 -0.05468 1.55870 D1 2.02660 -0.01295 0.00000 -0.02582 -0.02578 2.00082 D2 -2.22194 -0.00576 0.00000 -0.02262 -0.02267 -2.24461 D3 -0.16802 -0.00199 0.00000 -0.02800 -0.02830 -0.19632 D4 -2.21241 -0.00488 0.00000 -0.00998 -0.00995 -2.22236 D5 -0.17776 0.00231 0.00000 -0.00678 -0.00684 -0.18460 D6 1.87617 0.00608 0.00000 -0.01215 -0.01247 1.86369 D7 -0.11539 -0.00474 0.00000 0.00651 0.00654 -0.10884 D8 1.91926 0.00246 0.00000 0.00971 0.00966 1.92892 D9 -2.31000 0.00622 0.00000 0.00434 0.00402 -2.30597 D10 -0.87417 0.00551 0.00000 0.05959 0.05891 -0.81526 D11 -0.38544 -0.00333 0.00000 0.02907 0.02899 -0.35645 D12 -2.94274 0.00377 0.00000 0.05226 0.05180 -2.89094 D13 -2.45400 -0.00506 0.00000 0.02174 0.02187 -2.43213 D14 1.28229 0.00716 0.00000 0.03669 0.03630 1.31860 D15 1.77103 -0.00167 0.00000 0.00617 0.00638 1.77741 D16 -0.60944 0.00418 0.00000 -0.00772 -0.00769 -0.61713 D17 3.01562 0.00523 0.00000 0.02198 0.02203 3.03765 D18 -2.75665 0.00616 0.00000 0.01628 0.01630 -2.74035 D19 0.86841 0.00721 0.00000 0.04599 0.04602 0.91443 D20 1.49028 0.00389 0.00000 0.00079 0.00076 1.49103 D21 -1.16785 0.00494 0.00000 0.03050 0.03048 -1.13737 D22 0.74645 0.00343 0.00000 -0.01255 -0.01251 0.73395 D23 -2.86106 -0.00016 0.00000 -0.01410 -0.01401 -2.87507 D24 -1.30349 0.00318 0.00000 -0.01646 -0.01646 -1.31996 D25 1.37218 -0.00041 0.00000 -0.01801 -0.01797 1.35421 D26 2.94464 0.00401 0.00000 0.01324 0.01301 2.95765 D27 -0.66287 0.00042 0.00000 0.01169 0.01150 -0.65137 D28 0.86522 0.00778 0.00000 0.04779 0.04786 0.91307 D29 -1.32522 0.01620 0.00000 0.02994 0.03020 -1.29502 D30 2.92856 0.01077 0.00000 0.05135 0.05109 2.97965 D31 -0.66341 -0.00126 0.00000 0.02880 0.02880 -0.63461 D32 2.76176 -0.00583 0.00000 0.03830 0.03835 2.80011 D33 2.95696 0.00224 0.00000 0.03352 0.03348 2.99044 D34 0.09894 -0.00234 0.00000 0.04302 0.04303 0.14198 D35 -3.00427 -0.00277 0.00000 -0.01729 -0.01725 -3.02152 D36 -0.12125 -0.00261 0.00000 -0.02790 -0.02786 -0.14911 D37 -0.14608 0.00190 0.00000 -0.02525 -0.02523 -0.17131 D38 2.73694 0.00206 0.00000 -0.03587 -0.03584 2.70110 D39 0.77573 -0.00233 0.00000 0.02008 0.02009 0.79582 D40 -2.86424 -0.00421 0.00000 -0.00914 -0.00908 -2.87332 D41 -2.62018 -0.00249 0.00000 0.00961 0.00962 -2.61056 D42 0.02304 -0.00437 0.00000 -0.01961 -0.01955 0.00349 D43 -0.76649 -0.00284 0.00000 -0.01105 -0.01100 -0.77748 D44 0.16709 0.00609 0.00000 -0.02646 -0.02567 0.14142 D45 -0.42536 0.02718 0.00000 -0.04847 -0.04754 -0.47290 D46 -2.27461 0.02105 0.00000 -0.04117 -0.04265 -2.31726 D47 0.56682 0.00603 0.00000 -0.01674 -0.01682 0.55000 D48 -0.40194 0.00550 0.00000 0.11125 0.11115 -0.29079 D49 -2.99924 0.00728 0.00000 0.08178 0.08200 -2.91724 D50 2.26369 0.00131 0.00000 0.07381 0.07368 2.33737 D51 -0.33361 0.00309 0.00000 0.04434 0.04453 -0.28908 D52 2.96997 -0.00317 0.00000 -0.04945 -0.04936 2.92062 D53 -0.18095 -0.00528 0.00000 -0.04551 -0.04543 -0.22638 D54 0.26005 0.00139 0.00000 -0.01883 -0.01892 0.24113 D55 -2.89087 -0.00071 0.00000 -0.01489 -0.01500 -2.90586 D56 -1.04394 0.01293 0.00000 0.03259 0.03286 -1.01108 D57 0.29439 -0.00429 0.00000 -0.05656 -0.05638 0.23801 D58 -2.79708 0.00221 0.00000 -0.03738 -0.03739 -2.83447 D59 2.57385 0.01425 0.00000 0.01813 0.01816 2.59200 D60 -2.37101 -0.00297 0.00000 -0.07102 -0.07108 -2.44209 D61 0.82071 0.00353 0.00000 -0.05184 -0.05209 0.76862 D62 -0.06575 -0.00382 0.00000 -0.01884 -0.01885 -0.08460 D63 3.08416 -0.00193 0.00000 -0.02229 -0.02232 3.06185 D64 1.51330 -0.00850 0.00000 -0.00250 -0.00313 1.51017 D65 -0.13883 0.00481 0.00000 0.04679 0.04678 -0.09205 D66 2.95953 -0.00078 0.00000 0.03189 0.03260 2.99213 D67 0.91420 -0.01554 0.00000 0.04479 0.04529 0.95949 D68 -2.17200 -0.00857 0.00000 0.06540 0.06555 -2.10644 Item Value Threshold Converged? Maximum Force 0.028102 0.000450 NO RMS Force 0.007053 0.000300 NO Maximum Displacement 0.123141 0.001800 NO RMS Displacement 0.036509 0.001200 NO Predicted change in Energy=-8.375080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219417 -1.422837 0.384762 2 6 0 -2.518160 -0.616918 -0.754948 3 6 0 -2.847444 0.857928 -0.684444 4 6 0 -2.862292 1.486599 0.575693 5 6 0 -3.330959 0.764310 1.645782 6 1 0 -2.620978 1.435079 -1.560440 7 1 0 -1.443359 -0.699464 -0.611982 8 1 0 -2.719687 -1.002477 -1.736005 9 1 0 -3.934391 -2.101786 -0.028789 10 1 0 -2.479489 -2.007073 0.912001 11 1 0 -2.778484 2.553778 0.649565 12 1 0 -3.469878 1.219828 2.607443 13 6 0 -3.934058 -0.487019 1.367925 14 1 0 -4.527198 -0.960327 2.129435 15 6 0 -5.521176 0.332923 0.323936 16 1 0 -5.745328 1.116352 1.006806 17 6 0 -5.003862 0.469613 -0.977889 18 1 0 -4.973530 1.340426 -1.589381 19 6 0 -6.351771 -0.897400 0.370272 20 6 0 -5.177225 -0.871656 -1.603817 21 8 0 -6.051790 -1.607258 -0.777225 22 8 0 -7.134461 -1.282081 1.182877 23 8 0 -4.702191 -1.394499 -2.548683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562116 0.000000 3 C 2.546263 1.512802 0.000000 4 C 2.937484 2.512730 1.408330 0.000000 5 C 2.527098 2.886509 2.381702 1.373478 0.000000 6 H 3.508508 2.206826 1.073200 2.150337 3.351695 7 H 2.161284 1.087405 2.098137 2.864056 3.286817 8 H 2.219028 1.073193 2.140844 3.399968 3.864152 9 H 1.069197 2.176661 3.220442 3.793587 3.373844 10 H 1.080189 2.170886 3.300343 3.530636 2.990652 11 H 4.009739 3.477604 2.158759 1.073010 2.121290 12 H 3.462185 3.947793 3.369705 2.137367 1.073120 13 C 1.533974 2.555040 2.683623 2.381487 1.416601 14 H 2.228921 3.531831 3.747738 3.342675 2.153899 15 C 2.895598 3.329308 2.905392 2.909298 2.594306 16 H 3.635196 4.064802 3.365240 2.938509 2.522181 17 C 2.936397 2.721942 2.210665 2.834467 3.125556 18 H 3.822274 3.249049 2.360499 3.027579 3.673721 19 C 3.176151 4.005167 4.058806 4.231089 3.676073 20 C 2.844514 2.802873 3.043778 3.958604 4.079825 21 O 3.067011 3.669852 4.043956 4.644915 4.347208 22 O 3.998046 5.050529 5.142474 5.126957 4.343803 23 O 3.287023 2.931231 3.462500 4.631164 4.912664 6 7 8 9 10 6 H 0.000000 7 H 2.615843 0.000000 8 H 2.445864 1.727500 0.000000 9 H 4.071907 2.917509 2.366131 0.000000 10 H 4.240448 2.259630 2.842331 1.735165 0.000000 11 H 2.482019 3.735993 4.282680 4.844642 4.578169 12 H 4.258898 4.260887 4.936291 4.265983 3.777338 13 C 3.740850 3.188847 3.372651 2.135013 2.152720 14 H 4.794458 4.134426 4.267376 2.512425 2.602102 15 C 3.629982 4.309334 3.724915 2.927475 3.882430 16 H 4.056341 4.942125 4.600756 3.835149 4.520009 17 C 2.636215 3.765344 2.821214 2.942219 4.009753 18 H 2.354633 4.192681 3.254306 3.919705 4.866509 19 C 4.804885 5.009642 4.199939 2.730115 4.064409 20 C 3.443444 3.867188 2.464566 2.353417 3.859572 21 O 4.651850 4.699897 3.519649 2.299586 3.971734 22 O 5.939720 5.995799 5.299838 3.518594 4.718872 23 O 3.648916 3.854072 2.178177 2.727570 4.158364 11 12 13 14 15 11 H 0.000000 12 H 2.467941 0.000000 13 C 3.331341 2.159906 0.000000 14 H 4.194872 2.469715 1.075051 0.000000 15 C 3.544093 3.195126 2.069097 2.433170 0.000000 16 H 3.316018 2.783956 2.445793 2.656451 1.063164 17 C 3.456105 3.971213 2.749995 3.453607 1.407497 18 H 3.362042 4.459691 3.628459 4.395711 2.230641 19 C 4.975642 4.218162 2.647463 2.535288 1.485169 20 C 4.750293 5.002404 3.244173 3.790458 2.299031 21 O 5.483109 5.110250 3.215803 3.345381 2.293122 22 O 5.828617 4.660269 3.302870 2.792368 2.438997 23 O 5.433078 5.910917 4.093088 4.701480 3.450603 16 17 18 19 20 16 H 0.000000 17 C 2.215189 0.000000 18 H 2.717732 1.064499 0.000000 19 C 2.197305 2.345873 3.278362 0.000000 20 C 3.330206 1.490249 2.221488 2.297226 0.000000 21 O 3.270282 2.334911 3.242081 1.382258 1.410400 22 O 2.777261 3.503825 4.385497 1.192019 3.429998 23 O 4.475938 2.456280 2.910963 3.389472 1.179743 21 22 23 21 O 0.000000 22 O 2.262723 0.000000 23 O 2.237129 4.455683 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 0.709438 0.115109 -1.565971 2 6 0 1.540231 1.176467 -0.776346 3 6 0 1.936910 0.673084 0.593990 4 6 0 2.383138 -0.656593 0.721389 5 6 0 1.785519 -1.610421 -0.065697 6 1 0 2.281599 1.415133 1.288477 7 1 0 2.465714 1.350496 -1.320078 8 1 0 1.053322 2.129965 -0.702151 9 1 0 -0.285935 0.470542 -1.727471 10 1 0 1.162909 -0.040627 -2.533916 11 1 0 2.956131 -0.955881 1.577810 12 1 0 2.002882 -2.653595 0.061296 13 6 0 0.644341 -1.216165 -0.806664 14 1 0 0.009707 -1.974143 -1.229088 15 6 0 -0.515200 -0.860680 0.869718 16 1 0 -0.260153 -1.744004 1.403581 17 6 0 -0.174833 0.461290 1.212635 18 1 0 0.168154 0.834221 2.148819 19 6 0 -1.802554 -0.835110 0.129587 20 6 0 -1.027070 1.317046 0.339585 21 8 0 -2.020310 0.485007 -0.217562 22 8 0 -2.556085 -1.712584 -0.158753 23 8 0 -0.977836 2.450543 0.016235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746194 0.8930871 0.6780529 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.1378918696 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.014324 -0.001380 -0.019617 Ang= 2.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.588603795 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0020 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 -0.008895170 0.012348935 -0.006998342 2 6 0.023257177 0.002137784 0.008871740 3 6 -0.026578102 -0.007356241 -0.000492481 4 6 -0.006038913 -0.007889805 -0.002475299 5 6 -0.001914462 0.001825688 -0.006290716 6 1 0.000671496 0.000952196 0.000817168 7 1 0.000416150 -0.000174926 0.000586769 8 1 -0.003287127 -0.003276401 0.000856762 9 1 -0.001398793 -0.008718570 0.000304127 10 1 -0.000684177 0.001519231 0.004160580 11 1 0.008559552 -0.000945111 0.000743202 12 1 -0.002399152 0.001986957 -0.001455748 13 6 -0.010054219 0.007813847 -0.002433954 14 1 0.007748657 -0.002363841 0.004583601 15 6 0.018705036 -0.015419343 0.015408007 16 1 -0.005661509 0.003381472 -0.004639702 17 6 0.026424038 0.004827015 0.000960187 18 1 -0.007709377 0.001495280 0.000231432 19 6 -0.005123007 0.004375989 -0.004702005 20 6 -0.017099644 0.007725250 0.016806174 21 8 0.003039721 -0.000887118 0.000508600 22 8 0.001971982 -0.001102168 0.002431930 23 8 0.006049844 -0.002256120 -0.027782034 ------------------------------------------------------------------- Cartesian Forces: Max 0.027782034 RMS 0.008921779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027730428 RMS 0.007728268 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36896 -0.00638 0.00490 0.01357 0.01497 Eigenvalues --- 0.02048 0.02241 0.02669 0.02789 0.03361 Eigenvalues --- 0.03592 0.03989 0.04357 0.04563 0.04684 Eigenvalues --- 0.04798 0.05421 0.05535 0.05925 0.06202 Eigenvalues --- 0.06371 0.07123 0.07270 0.07923 0.08904 Eigenvalues --- 0.09447 0.10097 0.11210 0.11605 0.12048 Eigenvalues --- 0.12818 0.15448 0.16315 0.18168 0.18933 Eigenvalues --- 0.20041 0.22124 0.22629 0.22914 0.24077 Eigenvalues --- 0.26312 0.27350 0.28739 0.30303 0.32854 Eigenvalues --- 0.33821 0.35129 0.38079 0.39287 0.40111 Eigenvalues --- 0.40447 0.40560 0.40610 0.40748 0.40790 Eigenvalues --- 0.40830 0.41048 0.43820 0.52529 0.55206 Eigenvalues --- 0.62520 0.66075 0.84035 Eigenvectors required to have negative eigenvalues: A44 D45 D59 A23 D29 1 0.26021 -0.25088 -0.24325 0.23837 -0.19882 D50 R16 R15 D30 R19 1 0.19263 -0.18975 0.18586 -0.16073 -0.16066 RFO step: Lambda0=1.109563550D-02 Lambda=-1.74178898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.07025767 RMS(Int)= 0.00295603 Iteration 2 RMS(Cart)= 0.00517495 RMS(Int)= 0.00066914 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00066911 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95197 -0.00487 0.00000 -0.01721 -0.01722 2.93475 R2 2.02049 -0.00211 0.00000 -0.01329 -0.01376 2.00673 R3 2.04126 0.00074 0.00000 0.00006 0.00006 2.04132 R4 2.89879 0.00420 0.00000 0.00218 0.00211 2.90091 R5 2.85878 -0.00329 0.00000 -0.01349 -0.01351 2.84527 R6 2.05490 0.00050 0.00000 0.00104 0.00104 2.05593 R7 2.02804 -0.00203 0.00000 0.00842 0.00895 2.03699 R8 2.66136 -0.00644 0.00000 0.00854 0.00868 2.67004 R9 2.02805 -0.00001 0.00000 0.00013 0.00013 2.02818 R10 2.59550 -0.00770 0.00000 0.00274 0.00285 2.59834 R11 2.02770 -0.00022 0.00000 0.00026 0.00026 2.02796 R12 2.02790 -0.00015 0.00000 0.00065 0.00065 2.02855 R13 2.67699 -0.00586 0.00000 -0.02329 -0.02334 2.65365 R14 4.11616 -0.00579 0.00000 0.05767 0.05800 4.17416 R15 4.44731 -0.02746 0.00000 0.07007 0.07093 4.51824 R16 5.15436 0.01909 0.00000 0.23308 0.23169 5.38606 R17 2.03155 0.00001 0.00000 -0.00155 -0.00155 2.03000 R18 2.00909 0.00071 0.00000 0.00072 0.00072 2.00981 R19 2.65978 0.00476 0.00000 -0.00179 -0.00167 2.65811 R20 2.80656 -0.00027 0.00000 0.00659 0.00609 2.81265 R21 2.01161 0.00087 0.00000 -0.00106 -0.00106 2.01055 R22 2.81616 0.00486 0.00000 -0.01913 -0.01852 2.79765 R23 2.61209 0.00028 0.00000 -0.00576 -0.00622 2.60587 R24 2.25259 0.00072 0.00000 -0.00387 -0.00387 2.24872 R25 2.66527 -0.00151 0.00000 -0.00545 -0.00524 2.66003 R26 2.22939 0.02029 0.00000 0.03477 0.03557 2.26496 A1 1.92368 0.00464 0.00000 -0.02262 -0.02348 1.90020 A2 1.90461 -0.00389 0.00000 0.00256 0.00276 1.90737 A3 1.94122 0.00176 0.00000 0.01564 0.01567 1.95689 A4 1.87905 0.00487 0.00000 -0.00156 -0.00135 1.87770 A5 1.90050 -0.00958 0.00000 0.01080 0.01133 1.91183 A6 1.91373 0.00235 0.00000 -0.00541 -0.00558 1.90815 A7 1.95116 -0.00412 0.00000 -0.00608 -0.00637 1.94479 A8 1.88454 -0.00284 0.00000 0.00906 0.00927 1.89381 A9 1.97938 0.01041 0.00000 0.03304 0.03283 2.01220 A10 1.85774 0.00912 0.00000 0.01064 0.01052 1.86826 A11 1.93048 -0.01270 0.00000 -0.03806 -0.03768 1.89281 A12 1.85305 0.00073 0.00000 -0.00848 -0.00883 1.84422 A13 2.07053 0.00109 0.00000 0.02287 0.02247 2.09299 A14 2.02675 -0.00078 0.00000 -0.00418 -0.00462 2.02213 A15 2.08577 -0.00208 0.00000 0.00235 0.00199 2.08776 A16 2.05553 0.00319 0.00000 -0.00647 -0.00651 2.04902 A17 2.09989 -0.00177 0.00000 0.00188 0.00186 2.10174 A18 2.08983 -0.00039 0.00000 0.00335 0.00336 2.09319 A19 2.11663 0.00015 0.00000 -0.01402 -0.01400 2.10263 A20 2.04540 -0.00177 0.00000 0.00918 0.00887 2.05427 A21 2.08934 0.00180 0.00000 -0.00026 -0.00018 2.08916 A22 2.18541 -0.01294 0.00000 0.05218 0.05165 2.23706 A23 1.85467 -0.02773 0.00000 0.04190 0.04098 1.89565 A24 1.96158 -0.01497 0.00000 0.00907 0.00865 1.97022 A25 2.05585 -0.00055 0.00000 0.00656 0.00619 2.06204 A26 2.02912 -0.00056 0.00000 -0.00574 -0.00571 2.02341 A27 2.07699 0.00066 0.00000 -0.00754 -0.00730 2.06969 A28 2.21430 -0.00389 0.00000 0.00215 0.00199 2.21630 A29 2.06291 -0.00009 0.00000 -0.01029 -0.01046 2.05245 A30 1.89110 0.00176 0.00000 0.00077 0.00092 1.89203 A31 2.24111 0.00329 0.00000 0.01500 0.01267 2.25378 A32 1.83208 -0.00510 0.00000 0.00581 0.00570 1.83778 A33 2.09245 0.00162 0.00000 0.02448 0.02245 2.11489 A34 1.85267 0.00044 0.00000 -0.01206 -0.01253 1.84014 A35 2.28607 -0.00111 0.00000 0.00488 0.00495 2.29102 A36 2.14444 0.00064 0.00000 0.00705 0.00711 2.15155 A37 1.69906 -0.01626 0.00000 -0.06839 -0.06693 1.63214 A38 1.22666 -0.01271 0.00000 -0.07354 -0.07284 1.15383 A39 1.87066 0.00358 0.00000 -0.00008 -0.00124 1.86942 A40 2.33012 -0.00063 0.00000 -0.00276 -0.00381 2.32631 A41 2.08051 -0.00347 0.00000 -0.00010 0.00096 2.08146 A42 1.93185 -0.00103 0.00000 0.01015 0.01069 1.94254 A43 0.98336 0.00276 0.00000 -0.04362 -0.04303 0.94033 A44 1.55870 -0.02715 0.00000 -0.02281 -0.02560 1.53310 D1 2.00082 -0.01195 0.00000 0.01191 0.01180 2.01262 D2 -2.24461 -0.00492 0.00000 0.02696 0.02667 -2.21793 D3 -0.19632 0.00026 0.00000 0.04187 0.04200 -0.15432 D4 -2.22236 -0.00563 0.00000 -0.00177 -0.00181 -2.22417 D5 -0.18460 0.00140 0.00000 0.01328 0.01305 -0.17154 D6 1.86369 0.00658 0.00000 0.02819 0.02838 1.89207 D7 -0.10884 -0.00416 0.00000 0.00317 0.00320 -0.10564 D8 1.92892 0.00287 0.00000 0.01822 0.01807 1.94699 D9 -2.30597 0.00805 0.00000 0.03312 0.03340 -2.27258 D10 -0.81526 -0.00163 0.00000 0.00021 0.00130 -0.81396 D11 -0.35645 -0.00644 0.00000 -0.00646 -0.00690 -0.36335 D12 -2.89094 -0.00247 0.00000 0.01088 0.01182 -2.87912 D13 -2.43213 -0.00728 0.00000 0.00421 0.00361 -2.42852 D14 1.31860 -0.00274 0.00000 0.01226 0.01299 1.33158 D15 1.77741 -0.00755 0.00000 0.00558 0.00478 1.78219 D16 -0.61713 0.00387 0.00000 0.02594 0.02582 -0.59132 D17 3.03765 0.00455 0.00000 0.04133 0.04118 3.07882 D18 -2.74035 0.00334 0.00000 0.03697 0.03747 -2.70288 D19 0.91443 0.00402 0.00000 0.05236 0.05283 0.96726 D20 1.49103 0.00169 0.00000 0.03567 0.03574 1.52678 D21 -1.13737 0.00237 0.00000 0.05106 0.05110 -1.08627 D22 0.73395 0.00335 0.00000 -0.03210 -0.03218 0.70176 D23 -2.87507 -0.00109 0.00000 0.01418 0.01414 -2.86093 D24 -1.31996 0.00348 0.00000 -0.04618 -0.04629 -1.36625 D25 1.35421 -0.00095 0.00000 0.00010 0.00004 1.35425 D26 2.95765 0.00394 0.00000 -0.02303 -0.02304 2.93461 D27 -0.65137 -0.00050 0.00000 0.02326 0.02329 -0.62808 D28 0.91307 0.00738 0.00000 -0.01242 -0.01342 0.89965 D29 -1.29502 0.01508 0.00000 0.00080 0.00072 -1.29429 D30 2.97965 0.01024 0.00000 0.01182 0.01110 2.99074 D31 -0.63461 -0.00305 0.00000 0.03379 0.03382 -0.60079 D32 2.80011 -0.00688 0.00000 0.03794 0.03809 2.83820 D33 2.99044 0.00115 0.00000 -0.01258 -0.01275 2.97769 D34 0.14198 -0.00268 0.00000 -0.00843 -0.00848 0.13350 D35 -3.02152 -0.00110 0.00000 0.01069 0.01085 -3.01068 D36 -0.14911 -0.00008 0.00000 -0.01032 -0.01013 -0.15924 D37 -0.17131 0.00247 0.00000 0.00631 0.00635 -0.16496 D38 2.70110 0.00348 0.00000 -0.01469 -0.01463 2.68647 D39 0.79582 -0.00253 0.00000 -0.02872 -0.02848 0.76734 D40 -2.87332 -0.00361 0.00000 -0.04385 -0.04363 -2.91695 D41 -2.61056 -0.00179 0.00000 -0.05164 -0.05153 -2.66209 D42 0.00349 -0.00286 0.00000 -0.06676 -0.06668 -0.06320 D43 -0.77748 -0.00251 0.00000 0.02307 0.02173 -0.75575 D44 0.14142 -0.00371 0.00000 -0.05973 -0.05978 0.08164 D45 -0.47290 0.02266 0.00000 -0.06160 -0.05986 -0.53276 D46 -2.31726 0.01381 0.00000 -0.08204 -0.08594 -2.40320 D47 0.55000 0.00861 0.00000 -0.00407 -0.00308 0.54691 D48 -0.29079 0.00315 0.00000 0.12953 0.12958 -0.16121 D49 -2.91724 0.00361 0.00000 0.03138 0.03129 -2.88595 D50 2.33737 -0.00116 0.00000 0.11115 0.11103 2.44840 D51 -0.28908 -0.00071 0.00000 0.01300 0.01274 -0.27634 D52 2.92062 -0.00014 0.00000 -0.00216 -0.00212 2.91850 D53 -0.22638 -0.00590 0.00000 -0.02999 -0.03000 -0.25638 D54 0.24113 0.00510 0.00000 0.01052 0.01062 0.25175 D55 -2.90586 -0.00066 0.00000 -0.01731 -0.01727 -2.92313 D56 -1.01108 0.01480 0.00000 0.06221 0.06204 -0.94904 D57 0.23801 -0.00299 0.00000 -0.03416 -0.03393 0.20408 D58 -2.83447 0.00652 0.00000 0.01907 0.01950 -2.81497 D59 2.59200 0.01436 0.00000 -0.02293 -0.02359 2.56841 D60 -2.44209 -0.00343 0.00000 -0.11930 -0.11956 -2.56165 D61 0.76862 0.00609 0.00000 -0.06607 -0.06613 0.70248 D62 -0.08460 -0.00653 0.00000 -0.03424 -0.03425 -0.11885 D63 3.06185 -0.00135 0.00000 -0.00922 -0.00918 3.05267 D64 1.51017 -0.01737 0.00000 -0.05379 -0.05402 1.45615 D65 -0.09205 0.00561 0.00000 0.04356 0.04365 -0.04840 D66 2.99213 -0.00222 0.00000 -0.00079 -0.00111 2.99102 D67 0.95949 -0.02071 0.00000 0.04873 0.04894 1.00843 D68 -2.10644 -0.01053 0.00000 0.10702 0.10760 -1.99884 Item Value Threshold Converged? Maximum Force 0.027730 0.000450 NO RMS Force 0.007728 0.000300 NO Maximum Displacement 0.317357 0.001800 NO RMS Displacement 0.071278 0.001200 NO Predicted change in Energy=-4.186138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262657 -1.388136 0.416387 2 6 0 -2.527977 -0.646093 -0.733149 3 6 0 -2.784003 0.836775 -0.682701 4 6 0 -2.808828 1.505733 0.561578 5 6 0 -3.310481 0.816709 1.640546 6 1 0 -2.544166 1.383841 -1.574386 7 1 0 -1.456822 -0.789201 -0.607498 8 1 0 -2.754041 -0.997699 -1.726728 9 1 0 -3.993875 -2.033620 -0.003535 10 1 0 -2.555179 -2.002427 0.953974 11 1 0 -2.711110 2.573478 0.606515 12 1 0 -3.464345 1.313189 2.579779 13 6 0 -3.937006 -0.415635 1.394143 14 1 0 -4.514147 -0.865169 2.180777 15 6 0 -5.534082 0.261440 0.338560 16 1 0 -5.776951 1.003849 1.060343 17 6 0 -5.053813 0.474802 -0.966192 18 1 0 -4.972407 1.384863 -1.511286 19 6 0 -6.332556 -0.994623 0.345874 20 6 0 -5.219997 -0.822132 -1.660510 21 8 0 -6.023065 -1.633061 -0.836564 22 8 0 -7.071714 -1.450019 1.159687 23 8 0 -4.737908 -1.290824 -2.652720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553002 0.000000 3 C 2.527317 1.505653 0.000000 4 C 2.932835 2.526965 1.412923 0.000000 5 C 2.522339 2.895951 2.382238 1.374985 0.000000 6 H 3.487587 2.197402 1.073269 2.155747 3.353306 7 H 2.160580 1.087953 2.100205 2.908845 3.326966 8 H 2.236978 1.077929 2.110968 3.392126 3.865260 9 H 1.061915 2.146258 3.188138 3.775011 3.360714 10 H 1.080221 2.164894 3.285138 3.539138 2.998231 11 H 4.004340 3.491974 2.164147 1.073149 2.124784 12 H 3.466713 3.961195 3.366542 2.130706 1.073464 13 C 1.535093 2.562000 2.685372 2.378572 1.404250 14 H 2.225487 3.533246 3.753600 3.339325 2.137609 15 C 2.808297 3.317958 2.989468 3.004166 2.635886 16 H 3.529581 4.061373 3.467543 3.051296 2.540696 17 C 2.930922 2.773186 2.315907 2.904626 3.154551 18 H 3.785326 3.271929 2.403345 2.998741 3.608164 19 C 3.095821 3.969961 4.123616 4.326080 3.753670 20 C 2.909474 2.852710 3.105180 4.021239 4.150786 21 O 3.041337 3.633241 4.076185 4.705120 4.415378 22 O 3.881396 4.987451 5.196949 5.221724 4.417709 23 O 3.406648 2.997369 3.496483 4.676942 4.991130 6 7 8 9 10 6 H 0.000000 7 H 2.615206 0.000000 8 H 2.395619 1.725956 0.000000 9 H 4.030914 2.889635 2.362142 0.000000 10 H 4.226055 2.261969 2.869702 1.728479 0.000000 11 H 2.489867 3.788757 4.266050 4.821100 4.591727 12 H 4.255444 4.313806 4.938698 4.260873 3.803043 13 C 3.740358 3.208961 3.387925 2.138834 2.149675 14 H 4.800012 4.138536 4.287672 2.531240 2.576034 15 C 3.722733 4.315429 3.685034 2.785062 3.791793 16 H 4.187731 4.965908 4.572958 3.679322 4.407814 17 C 2.737622 3.829453 2.834718 2.888314 4.008350 18 H 2.429061 4.231161 3.262540 3.862236 4.836759 19 C 4.867894 4.972314 4.135391 2.582834 3.956518 20 C 3.468977 3.907864 2.473084 2.390951 3.915339 21 O 4.663563 4.649209 3.447114 2.229798 3.920292 22 O 6.000384 5.923397 5.213279 3.341671 4.554839 23 O 3.623415 3.898728 2.208871 2.850178 4.275386 11 12 13 14 15 11 H 0.000000 12 H 2.459565 0.000000 13 C 3.325353 2.148947 0.000000 14 H 4.189694 2.450823 1.074228 0.000000 15 C 3.658756 3.226926 2.030601 2.388154 0.000000 16 H 3.474058 2.784336 2.347713 2.518586 1.063544 17 C 3.516547 3.975325 2.758861 3.462683 1.406613 18 H 3.318336 4.360757 3.571465 4.347870 2.235954 19 C 5.090595 4.306154 2.678200 2.586550 1.488391 20 C 4.792086 5.061814 3.337994 3.905836 2.295443 21 O 5.544953 5.186409 3.287830 3.459890 2.282358 22 O 5.958976 4.760787 3.309277 2.815284 2.442878 23 O 5.446408 5.981796 4.217167 4.857359 3.462827 16 17 18 19 20 16 H 0.000000 17 C 2.215776 0.000000 18 H 2.721349 1.063938 0.000000 19 C 2.193867 2.348598 3.310741 0.000000 20 C 3.323769 1.480450 2.225847 2.300678 0.000000 21 O 3.257625 2.323649 3.266037 1.378967 1.407626 22 O 2.776283 3.506597 4.424675 1.189971 3.431707 23 O 4.486866 2.462034 2.918417 3.409136 1.198567 21 22 23 21 O 0.000000 22 O 2.262341 0.000000 23 O 2.251039 4.472856 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 0.665066 -0.013577 -1.540449 2 6 0 1.455723 1.159542 -0.899771 3 6 0 1.960213 0.798483 0.472132 4 6 0 2.476389 -0.494047 0.715605 5 6 0 1.899241 -1.543474 0.040190 6 1 0 2.276344 1.620214 1.085912 7 1 0 2.328119 1.365473 -1.516342 8 1 0 0.920516 2.092740 -0.831753 9 1 0 -0.346771 0.282772 -1.667047 10 1 0 1.068849 -0.222889 -2.520258 11 1 0 3.083344 -0.682786 1.580262 12 1 0 2.168751 -2.555780 0.274554 13 6 0 0.724018 -1.286258 -0.684109 14 1 0 0.147195 -2.119447 -1.040535 15 6 0 -0.502710 -0.847675 0.873492 16 1 0 -0.228455 -1.719411 1.417540 17 6 0 -0.212428 0.486653 1.210929 18 1 0 0.202633 0.876963 2.109454 19 6 0 -1.793260 -0.874930 0.132516 20 6 0 -1.100806 1.307523 0.357295 21 8 0 -2.039601 0.434271 -0.223658 22 8 0 -2.507344 -1.778465 -0.167050 23 8 0 -1.084204 2.457783 0.020861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732358 0.8787851 0.6648860 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1124423925 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.45D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.021831 -0.004431 -0.018586 Ang= 3.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.588433868 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0021 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 -0.001984694 0.007207495 -0.003583051 2 6 0.021062474 0.005714582 0.003326832 3 6 -0.017600459 0.006163017 0.010394341 4 6 -0.007886845 -0.013396729 -0.018697831 5 6 -0.005844976 0.004659860 -0.002943451 6 1 -0.000739483 0.001909757 0.000796966 7 1 0.000411664 0.001085393 0.001071594 8 1 -0.004244404 -0.007074816 0.005094241 9 1 -0.006025348 -0.011621195 0.000717019 10 1 0.000155533 0.001299536 0.003235152 11 1 0.008321555 -0.001388504 0.000589015 12 1 -0.001500466 0.000959592 -0.000784691 13 6 -0.007274072 -0.005822086 -0.003822450 14 1 0.006719285 -0.003512137 0.004318884 15 6 0.017743068 0.002535293 0.015032231 16 1 -0.008952230 0.005274744 -0.007129726 17 6 0.017566532 0.002028888 0.002904654 18 1 -0.006435560 0.000621245 0.000976196 19 6 0.005075821 0.003928566 -0.004542491 20 6 0.004280701 -0.007009698 -0.004453321 21 8 -0.003375978 -0.004927342 -0.004699620 22 8 -0.000269831 -0.000604689 0.002667179 23 8 -0.009202287 0.011969229 -0.000467671 ------------------------------------------------------------------- Cartesian Forces: Max 0.021062474 RMS 0.007341041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026348688 RMS 0.006948951 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35360 -0.01574 0.00492 0.01364 0.01564 Eigenvalues --- 0.02042 0.02244 0.02654 0.02775 0.03328 Eigenvalues --- 0.03531 0.03936 0.04290 0.04589 0.04694 Eigenvalues --- 0.04810 0.05392 0.05520 0.05916 0.06118 Eigenvalues --- 0.06564 0.07103 0.07250 0.08787 0.09182 Eigenvalues --- 0.09764 0.10512 0.11061 0.11544 0.11994 Eigenvalues --- 0.12782 0.15336 0.16257 0.18057 0.18878 Eigenvalues --- 0.20138 0.22261 0.22554 0.22829 0.24008 Eigenvalues --- 0.26278 0.27599 0.29280 0.30275 0.32850 Eigenvalues --- 0.33897 0.35031 0.38257 0.39237 0.40109 Eigenvalues --- 0.40452 0.40587 0.40635 0.40751 0.40823 Eigenvalues --- 0.40859 0.41045 0.43833 0.52228 0.57479 Eigenvalues --- 0.62541 0.66091 0.83217 Eigenvectors required to have negative eigenvalues: A44 D59 D45 R16 A23 1 0.25685 -0.24897 -0.24402 -0.23672 0.22168 D29 R8 R15 D64 D50 1 -0.20223 -0.17688 0.17557 0.17555 0.17506 RFO step: Lambda0=5.824074202D-03 Lambda=-2.76022949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.05489008 RMS(Int)= 0.00141766 Iteration 2 RMS(Cart)= 0.00182000 RMS(Int)= 0.00046700 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00046700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93475 -0.00126 0.00000 0.01507 0.01510 2.94985 R2 2.00673 -0.00352 0.00000 0.01124 0.01165 2.01838 R3 2.04132 0.00097 0.00000 -0.00017 -0.00017 2.04115 R4 2.90091 -0.00563 0.00000 0.00453 0.00431 2.90522 R5 2.84527 0.00104 0.00000 0.01462 0.01479 2.86006 R6 2.05593 0.00039 0.00000 -0.00259 -0.00259 2.05334 R7 2.03699 -0.00367 0.00000 0.00262 0.00239 2.03938 R8 2.67004 -0.01947 0.00000 -0.08096 -0.08086 2.58917 R9 2.02818 0.00015 0.00000 0.00103 0.00103 2.02922 R10 2.59834 -0.00035 0.00000 0.02676 0.02683 2.62517 R11 2.02796 -0.00060 0.00000 -0.00071 -0.00071 2.02725 R12 2.02855 -0.00003 0.00000 0.00048 0.00048 2.02903 R13 2.65365 -0.00232 0.00000 -0.02769 -0.02768 2.62597 R14 4.17416 -0.00371 0.00000 0.04274 0.04212 4.21628 R15 4.51824 -0.00991 0.00000 0.14627 0.14695 4.66519 R16 5.38606 0.00652 0.00000 0.18385 0.18375 5.56981 R17 2.03000 0.00102 0.00000 0.00275 0.00275 2.03275 R18 2.00981 0.00089 0.00000 0.00305 0.00305 2.01286 R19 2.65811 -0.00412 0.00000 -0.02781 -0.02785 2.63027 R20 2.81265 0.00409 0.00000 0.01624 0.01635 2.82900 R21 2.01055 -0.00046 0.00000 -0.00472 -0.00472 2.00583 R22 2.79765 0.00861 0.00000 0.00167 0.00177 2.79942 R23 2.60587 0.00850 0.00000 0.01348 0.01337 2.61924 R24 2.24872 0.00222 0.00000 0.00657 0.00657 2.25529 R25 2.66003 -0.00151 0.00000 0.01507 0.01500 2.67503 R26 2.26496 -0.00840 0.00000 -0.03195 -0.03231 2.23265 A1 1.90020 0.00764 0.00000 0.03045 0.03069 1.93090 A2 1.90737 -0.00333 0.00000 -0.00133 -0.00174 1.90563 A3 1.95689 0.00286 0.00000 -0.00972 -0.00991 1.94698 A4 1.87770 0.00653 0.00000 0.00878 0.00853 1.88623 A5 1.91183 -0.01570 0.00000 -0.02719 -0.02705 1.88478 A6 1.90815 0.00221 0.00000 -0.00011 0.00005 1.90820 A7 1.94479 -0.00307 0.00000 0.01263 0.01208 1.95687 A8 1.89381 -0.00271 0.00000 0.00474 0.00472 1.89853 A9 2.01220 0.00483 0.00000 0.00519 0.00507 2.01727 A10 1.86826 0.00810 0.00000 0.00457 0.00475 1.87301 A11 1.89281 -0.00859 0.00000 -0.03745 -0.03694 1.85586 A12 1.84422 0.00227 0.00000 0.01078 0.01050 1.85472 A13 2.09299 0.00024 0.00000 0.01745 0.01693 2.10992 A14 2.02213 0.00102 0.00000 -0.00019 -0.00044 2.02169 A15 2.08776 -0.00165 0.00000 0.00045 0.00019 2.08795 A16 2.04902 0.00468 0.00000 0.00678 0.00645 2.05548 A17 2.10174 -0.00287 0.00000 -0.00208 -0.00195 2.09979 A18 2.09319 -0.00071 0.00000 -0.00111 -0.00099 2.09220 A19 2.10263 0.00091 0.00000 -0.01508 -0.01485 2.08778 A20 2.05427 -0.00152 0.00000 0.01749 0.01720 2.07146 A21 2.08916 0.00117 0.00000 -0.00210 -0.00199 2.08718 A22 2.23706 -0.01305 0.00000 0.01370 0.01360 2.25067 A23 1.89565 -0.02590 0.00000 -0.04457 -0.04469 1.85096 A24 1.97022 -0.01340 0.00000 -0.04918 -0.04880 1.92142 A25 2.06204 -0.00186 0.00000 0.01727 0.01640 2.07844 A26 2.02341 -0.00085 0.00000 -0.01646 -0.01589 2.00752 A27 2.06969 0.00257 0.00000 -0.00557 -0.00532 2.06437 A28 2.21630 -0.00178 0.00000 -0.02365 -0.02340 2.19289 A29 2.05245 0.00453 0.00000 0.01879 0.01802 2.07047 A30 1.89203 -0.00537 0.00000 -0.01476 -0.01542 1.87660 A31 2.25378 -0.00133 0.00000 -0.03065 -0.03200 2.22178 A32 1.83778 0.00320 0.00000 0.02998 0.02945 1.86722 A33 2.11489 -0.00271 0.00000 0.02245 0.02263 2.13752 A34 1.84014 0.00808 0.00000 0.02231 0.02208 1.86222 A35 2.29102 -0.00526 0.00000 -0.02018 -0.02024 2.27078 A36 2.15155 -0.00277 0.00000 -0.00132 -0.00138 2.15017 A37 1.63214 -0.00003 0.00000 0.02299 0.02217 1.65430 A38 1.15383 -0.01306 0.00000 -0.06615 -0.06665 1.08718 A39 1.86942 0.00343 0.00000 -0.00062 -0.00060 1.86882 A40 2.32631 -0.00424 0.00000 0.00887 0.00859 2.33490 A41 2.08146 0.00078 0.00000 -0.00661 -0.00649 2.07497 A42 1.94254 -0.00870 0.00000 -0.01999 -0.02032 1.92222 A43 0.94033 0.00403 0.00000 -0.01111 -0.01101 0.92932 A44 1.53310 -0.02104 0.00000 -0.02479 -0.02536 1.50774 D1 2.01262 -0.01467 0.00000 -0.01953 -0.01991 1.99271 D2 -2.21793 -0.00824 0.00000 -0.00364 -0.00389 -2.22182 D3 -0.15432 -0.00423 0.00000 0.01678 0.01629 -0.13803 D4 -2.22417 -0.00436 0.00000 0.00761 0.00742 -2.21676 D5 -0.17154 0.00207 0.00000 0.02350 0.02344 -0.14811 D6 1.89207 0.00608 0.00000 0.04392 0.04361 1.93568 D7 -0.10564 -0.00199 0.00000 0.00016 -0.00015 -0.10579 D8 1.94699 0.00444 0.00000 0.01605 0.01587 1.96286 D9 -2.27258 0.00845 0.00000 0.03647 0.03604 -2.23653 D10 -0.81396 0.00607 0.00000 0.02887 0.02785 -0.78611 D11 -0.36335 -0.00304 0.00000 -0.00550 -0.00480 -0.36815 D12 -2.87912 0.00222 0.00000 0.00897 0.00757 -2.87155 D13 -2.42852 -0.00689 0.00000 -0.02540 -0.02508 -2.45359 D14 1.33158 0.00453 0.00000 0.01914 0.01761 1.34919 D15 1.78219 -0.00458 0.00000 -0.01523 -0.01504 1.76715 D16 -0.59132 0.00459 0.00000 0.05482 0.05491 -0.53640 D17 3.07882 0.00407 0.00000 0.06573 0.06587 -3.13849 D18 -2.70288 0.00383 0.00000 0.04140 0.04108 -2.66180 D19 0.96726 0.00331 0.00000 0.05231 0.05205 1.01931 D20 1.52678 0.00378 0.00000 0.04666 0.04629 1.57307 D21 -1.08627 0.00326 0.00000 0.05757 0.05726 -1.02901 D22 0.70176 0.00118 0.00000 -0.03706 -0.03716 0.66460 D23 -2.86093 -0.00019 0.00000 0.00680 0.00685 -2.85408 D24 -1.36625 0.00122 0.00000 -0.05271 -0.05283 -1.41908 D25 1.35425 -0.00015 0.00000 -0.00885 -0.00882 1.34543 D26 2.93461 -0.00131 0.00000 -0.04950 -0.04968 2.88493 D27 -0.62808 -0.00268 0.00000 -0.00563 -0.00567 -0.63375 D28 0.89965 0.00895 0.00000 0.01989 0.01981 0.91946 D29 -1.29429 0.01649 0.00000 0.02989 0.02995 -1.26434 D30 2.99074 0.01001 0.00000 0.03653 0.03639 3.02713 D31 -0.60079 -0.00082 0.00000 0.03223 0.03242 -0.56837 D32 2.83820 -0.00479 0.00000 0.01915 0.01922 2.85743 D33 2.97769 -0.00006 0.00000 -0.01334 -0.01330 2.96439 D34 0.13350 -0.00403 0.00000 -0.02642 -0.02649 0.10701 D35 -3.01068 -0.00150 0.00000 0.01777 0.01754 -2.99314 D36 -0.15924 0.00082 0.00000 0.01873 0.01869 -0.14056 D37 -0.16496 0.00206 0.00000 0.03061 0.03050 -0.13447 D38 2.68647 0.00438 0.00000 0.03157 0.03164 2.71811 D39 0.76734 -0.00354 0.00000 -0.05916 -0.05963 0.70772 D40 -2.91695 -0.00409 0.00000 -0.07343 -0.07386 -2.99081 D41 -2.66209 -0.00128 0.00000 -0.06049 -0.06070 -2.72279 D42 -0.06320 -0.00184 0.00000 -0.07475 -0.07493 -0.13813 D43 -0.75575 -0.00445 0.00000 -0.01605 -0.01565 -0.77140 D44 0.08164 0.00728 0.00000 -0.01562 -0.01518 0.06646 D45 -0.53276 0.02635 0.00000 -0.04226 -0.04242 -0.57518 D46 -2.40320 0.02162 0.00000 -0.03616 -0.03582 -2.43902 D47 0.54691 0.00573 0.00000 0.00092 0.00018 0.54709 D48 -0.16121 0.00434 0.00000 0.15312 0.15176 -0.00945 D49 -2.88595 0.00695 0.00000 0.08796 0.08795 -2.79800 D50 2.44840 0.00033 0.00000 0.12041 0.11890 2.56730 D51 -0.27634 0.00293 0.00000 0.05524 0.05508 -0.22125 D52 2.91850 -0.00634 0.00000 -0.08983 -0.09052 2.82798 D53 -0.25638 -0.00463 0.00000 -0.06163 -0.06227 -0.31865 D54 0.25175 -0.00092 0.00000 -0.04705 -0.04684 0.20491 D55 -2.92313 0.00079 0.00000 -0.01885 -0.01859 -2.94172 D56 -0.94904 0.01224 0.00000 0.02114 0.02149 -0.92755 D57 0.20408 -0.00171 0.00000 -0.04107 -0.04155 0.16252 D58 -2.81497 -0.00158 0.00000 -0.05704 -0.05741 -2.87238 D59 2.56841 0.01434 0.00000 -0.02173 -0.02230 2.54612 D60 -2.56165 0.00039 0.00000 -0.08394 -0.08534 -2.64699 D61 0.70248 0.00051 0.00000 -0.09992 -0.10120 0.60128 D62 -0.11885 -0.00062 0.00000 0.01758 0.01762 -0.10123 D63 3.05267 -0.00208 0.00000 -0.00727 -0.00770 3.04497 D64 1.45615 -0.00413 0.00000 0.02085 0.01970 1.47585 D65 -0.04840 0.00191 0.00000 0.01660 0.01627 -0.03213 D66 2.99102 0.00136 0.00000 0.03114 0.03052 3.02154 D67 1.00843 -0.01063 0.00000 0.07362 0.07391 1.08234 D68 -1.99884 -0.01058 0.00000 0.05562 0.05611 -1.94273 Item Value Threshold Converged? Maximum Force 0.026349 0.000450 NO RMS Force 0.006949 0.000300 NO Maximum Displacement 0.204709 0.001800 NO RMS Displacement 0.055045 0.001200 NO Predicted change in Energy=-1.093161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247297 -1.436396 0.430048 2 6 0 -2.517543 -0.673889 -0.720060 3 6 0 -2.782668 0.815486 -0.674364 4 6 0 -2.859755 1.479866 0.521427 5 6 0 -3.370446 0.789742 1.613559 6 1 0 -2.549800 1.359933 -1.570150 7 1 0 -1.445976 -0.815195 -0.608549 8 1 0 -2.762310 -0.995159 -1.720829 9 1 0 -3.996287 -2.086939 0.034317 10 1 0 -2.529894 -2.039095 0.967417 11 1 0 -2.786333 2.549683 0.552099 12 1 0 -3.572672 1.316638 2.526990 13 6 0 -3.929828 -0.465461 1.407265 14 1 0 -4.448303 -0.933092 2.225557 15 6 0 -5.529773 0.329228 0.335326 16 1 0 -5.835615 1.100907 1.002813 17 6 0 -5.057550 0.517567 -0.960380 18 1 0 -4.939693 1.438696 -1.474473 19 6 0 -6.263901 -0.975174 0.362327 20 6 0 -5.209832 -0.774648 -1.668548 21 8 0 -5.968897 -1.622875 -0.827029 22 8 0 -6.974393 -1.440316 1.200875 23 8 0 -4.768366 -1.213465 -2.672747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560995 0.000000 3 C 2.550800 1.513478 0.000000 4 C 2.943318 2.509394 1.370132 0.000000 5 C 2.524194 2.883650 2.362359 1.389183 0.000000 6 H 3.508097 2.204569 1.073816 2.117818 3.336852 7 H 2.170099 1.086581 2.109549 2.922828 3.349205 8 H 2.248593 1.079196 2.091396 3.341101 3.830645 9 H 1.068080 2.180018 3.224775 3.775060 3.340805 10 H 1.080129 2.170604 3.302722 3.562415 3.020984 11 H 4.014500 3.475924 2.124068 1.072772 2.136651 12 H 3.475951 3.952066 3.335256 2.134754 1.073719 13 C 1.537374 2.561933 2.699997 2.390409 1.389603 14 H 2.218014 3.531526 3.773779 3.354088 2.122374 15 C 2.887230 3.345686 2.966903 2.913348 2.551205 16 H 3.669517 4.138573 3.494979 3.038269 2.558689 17 C 3.004709 2.815840 2.312066 2.819942 3.089589 18 H 3.841556 3.301357 2.383552 2.882959 3.524148 19 C 3.052411 3.911206 4.049714 4.200089 3.612837 20 C 2.948484 2.856256 3.067255 3.924498 4.074664 21 O 3.003684 3.581041 4.015092 4.594790 4.304548 22 O 3.805973 4.913340 5.116222 5.091105 4.258156 23 O 3.462756 3.028255 3.471768 4.593427 4.933501 6 7 8 9 10 6 H 0.000000 7 H 2.621886 0.000000 8 H 2.369456 1.732711 0.000000 9 H 4.067870 2.921420 2.407327 0.000000 10 H 4.241820 2.270788 2.893179 1.738756 0.000000 11 H 2.444461 3.803428 4.211019 4.819788 4.614665 12 H 4.223115 4.347316 4.903577 4.239954 3.844555 13 C 3.755201 3.217971 3.380629 2.125699 2.151652 14 H 4.823864 4.130378 4.291898 2.517383 2.546852 15 C 3.684214 4.344883 3.693323 2.877508 3.873986 16 H 4.181365 5.053401 4.610523 3.805716 4.559458 17 C 2.714813 3.865683 2.852148 2.983145 4.079457 18 H 2.393104 4.246870 3.274956 3.949249 4.885180 19 C 4.793928 4.917377 4.074442 2.546701 3.929488 20 C 3.412021 3.910480 2.457992 2.468714 3.966006 21 O 4.597781 4.599662 3.387492 2.201923 3.901284 22 O 5.924272 5.850486 5.145499 3.263142 4.490725 23 O 3.572133 3.931642 2.231158 2.947416 4.352380 11 12 13 14 15 11 H 0.000000 12 H 2.457423 0.000000 13 C 3.336162 2.134765 0.000000 14 H 4.206225 2.432874 1.075685 0.000000 15 C 3.536082 3.099776 2.083365 2.517142 0.000000 16 H 3.405909 2.736889 2.499823 2.748979 1.065160 17 C 3.402280 3.873645 2.800686 3.553278 1.391877 18 H 3.158836 4.230290 3.598618 4.422337 2.203290 19 C 4.955211 4.144984 2.607605 2.601883 1.497044 20 C 4.675018 4.965512 3.345839 3.971031 2.310069 21 O 5.425951 5.062813 3.238747 3.479410 2.314002 22 O 5.820726 4.575050 3.203485 2.772793 2.442823 23 O 5.337543 5.904945 4.231921 4.916750 3.465278 16 17 18 19 20 16 H 0.000000 17 C 2.190844 0.000000 18 H 2.655885 1.061442 0.000000 19 C 2.214445 2.330904 3.309702 0.000000 20 C 3.323475 1.481389 2.238198 2.296895 0.000000 21 O 3.284064 2.330199 3.294185 1.386042 1.415564 22 O 2.791748 3.489788 4.425630 1.193448 3.433712 23 O 4.472704 2.452000 2.915334 3.391914 1.181468 21 22 23 21 O 0.000000 22 O 2.270847 0.000000 23 O 2.239545 4.463514 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 0.650957 -0.061069 -1.590047 2 6 0 1.455185 1.117800 -0.957441 3 6 0 1.946809 0.789422 0.435789 4 6 0 2.395795 -0.467530 0.745216 5 6 0 1.805545 -1.543961 0.095039 6 1 0 2.260191 1.626553 1.030840 7 1 0 2.330095 1.313513 -1.571353 8 1 0 0.925042 2.054550 -0.879270 9 1 0 -0.371644 0.213505 -1.730376 10 1 0 1.069996 -0.298074 -2.556956 11 1 0 2.976124 -0.631990 1.632353 12 1 0 2.034177 -2.544592 0.410216 13 6 0 0.688405 -1.312935 -0.698449 14 1 0 0.152675 -2.162312 -1.084002 15 6 0 -0.488164 -0.825693 0.950397 16 1 0 -0.272380 -1.654291 1.583981 17 6 0 -0.204838 0.507295 1.233577 18 1 0 0.252667 0.895673 2.109083 19 6 0 -1.741009 -0.856051 0.131497 20 6 0 -1.071518 1.329449 0.357540 21 8 0 -1.993020 0.449637 -0.259375 22 8 0 -2.437794 -1.775586 -0.173895 23 8 0 -1.066678 2.466838 0.037866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2499106 0.9041844 0.6866422 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.0008803193 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008384 0.000825 0.003117 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.591153269 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0019 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 -0.009144241 0.012832331 -0.008394134 2 6 0.010476872 0.006541990 -0.001512248 3 6 -0.005260058 -0.003210225 -0.004792960 4 6 -0.003011749 -0.003506813 0.005534096 5 6 0.001562155 0.008465977 -0.000522172 6 1 0.000211859 0.000196628 0.000198787 7 1 0.000191225 0.001583191 0.001028680 8 1 -0.001953953 -0.011006185 0.006167891 9 1 0.000498530 -0.009613146 -0.001828431 10 1 -0.000710625 0.001659499 0.003882111 11 1 0.005362411 -0.000419983 0.002051821 12 1 -0.001081592 -0.000029146 -0.000272853 13 6 0.008848366 0.000360653 0.006008155 14 1 -0.000157416 0.000148924 -0.000557678 15 6 0.000881423 -0.015125414 -0.003281801 16 1 -0.001254844 -0.001118607 -0.000722089 17 6 0.010220722 -0.001477014 0.003243585 18 1 -0.005266993 0.000014137 -0.002739810 19 6 -0.008245918 0.003944635 -0.001149899 20 6 -0.008593958 0.003062381 0.021252209 21 8 -0.001241429 0.005604494 0.004354666 22 8 0.003516782 -0.000451023 -0.001776850 23 8 0.004152432 0.001542716 -0.026171076 ------------------------------------------------------------------- Cartesian Forces: Max 0.026171076 RMS 0.006459787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017194888 RMS 0.003846743 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36211 -0.01276 0.00529 0.01376 0.01770 Eigenvalues --- 0.02045 0.02253 0.02634 0.02772 0.03334 Eigenvalues --- 0.03478 0.03892 0.04277 0.04579 0.04674 Eigenvalues --- 0.04930 0.05392 0.05507 0.05822 0.06232 Eigenvalues --- 0.06493 0.07094 0.07330 0.08787 0.09152 Eigenvalues --- 0.09753 0.11037 0.11238 0.11578 0.11989 Eigenvalues --- 0.12921 0.15378 0.16405 0.18284 0.18862 Eigenvalues --- 0.20219 0.22410 0.22603 0.22810 0.24007 Eigenvalues --- 0.26283 0.27857 0.29835 0.30346 0.32918 Eigenvalues --- 0.34069 0.34962 0.38473 0.39180 0.40108 Eigenvalues --- 0.40458 0.40592 0.40653 0.40750 0.40815 Eigenvalues --- 0.40998 0.41053 0.44054 0.52070 0.62163 Eigenvalues --- 0.64755 0.66577 0.83387 Eigenvectors required to have negative eigenvalues: D45 D59 A44 A23 R15 1 0.25785 0.25288 -0.25283 -0.21132 -0.19403 D29 R16 D50 R8 D64 1 0.19365 0.19363 -0.18569 0.18121 -0.17806 RFO step: Lambda0=9.901417614D-06 Lambda=-1.90286571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.05775183 RMS(Int)= 0.00250745 Iteration 2 RMS(Cart)= 0.00305415 RMS(Int)= 0.00057513 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00057511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94985 -0.00094 0.00000 -0.01918 -0.01873 2.93113 R2 2.01838 0.01271 0.00000 0.00127 0.00074 2.01912 R3 2.04115 0.00053 0.00000 0.00613 0.00613 2.04728 R4 2.90522 0.00337 0.00000 -0.00178 -0.00153 2.90369 R5 2.86006 -0.00140 0.00000 -0.00188 -0.00198 2.85808 R6 2.05334 0.00009 0.00000 -0.00056 -0.00056 2.05279 R7 2.03938 0.00204 0.00000 0.00692 0.00758 2.04696 R8 2.58917 0.00507 0.00000 -0.01229 -0.01250 2.57667 R9 2.02922 -0.00002 0.00000 0.00054 0.00054 2.02976 R10 2.62517 -0.00505 0.00000 -0.00561 -0.00581 2.61937 R11 2.02725 0.00001 0.00000 0.00082 0.00082 2.02807 R12 2.02903 -0.00004 0.00000 -0.00068 -0.00068 2.02835 R13 2.62597 0.00257 0.00000 0.00504 0.00506 2.63103 R14 4.21628 0.00381 0.00000 0.06825 0.06910 4.28538 R15 4.66519 -0.00621 0.00000 0.09731 0.09794 4.76313 R16 5.56981 0.00759 0.00000 0.23220 0.23073 5.80054 R17 2.03275 -0.00041 0.00000 -0.00076 -0.00076 2.03199 R18 2.01286 -0.00090 0.00000 0.00054 0.00054 2.01340 R19 2.63027 0.00180 0.00000 -0.01204 -0.01201 2.61826 R20 2.82900 -0.00722 0.00000 -0.00713 -0.00719 2.82182 R21 2.00583 0.00075 0.00000 0.00017 0.00017 2.00600 R22 2.79942 -0.00624 0.00000 -0.01477 -0.01474 2.78468 R23 2.61924 -0.00859 0.00000 -0.00988 -0.00989 2.60935 R24 2.25529 -0.00317 0.00000 -0.00559 -0.00559 2.24970 R25 2.67503 0.00073 0.00000 -0.00970 -0.00969 2.66534 R26 2.23265 0.01719 0.00000 0.03256 0.03296 2.26561 A1 1.93090 -0.00305 0.00000 0.00840 0.00623 1.93712 A2 1.90563 0.00080 0.00000 -0.00776 -0.00697 1.89866 A3 1.94698 -0.00069 0.00000 0.03006 0.02909 1.97608 A4 1.88623 -0.00264 0.00000 -0.02293 -0.02283 1.86340 A5 1.88478 0.00997 0.00000 0.03994 0.03988 1.92466 A6 1.90820 -0.00446 0.00000 -0.04986 -0.04960 1.85859 A7 1.95687 0.00048 0.00000 -0.01597 -0.01563 1.94124 A8 1.89853 0.00117 0.00000 0.00766 0.00736 1.90589 A9 2.01727 -0.00196 0.00000 -0.00805 -0.00742 2.00986 A10 1.87301 -0.00230 0.00000 0.00030 0.00034 1.87335 A11 1.85586 0.00204 0.00000 0.01371 0.01245 1.86832 A12 1.85472 0.00047 0.00000 0.00372 0.00417 1.85889 A13 2.10992 -0.00231 0.00000 0.00161 0.00177 2.11169 A14 2.02169 0.00075 0.00000 0.00929 0.00922 2.03091 A15 2.08795 0.00047 0.00000 -0.00541 -0.00557 2.08238 A16 2.05548 0.00240 0.00000 0.02169 0.02134 2.07682 A17 2.09979 -0.00028 0.00000 -0.00534 -0.00547 2.09433 A18 2.09220 -0.00158 0.00000 -0.00844 -0.00847 2.08373 A19 2.08778 0.00114 0.00000 0.00202 0.00193 2.08971 A20 2.07146 -0.00181 0.00000 -0.00833 -0.00829 2.06317 A21 2.08718 0.00083 0.00000 0.00533 0.00538 2.09256 A22 2.25067 0.00742 0.00000 0.03276 0.03059 2.28126 A23 1.85096 0.00475 0.00000 -0.01701 -0.01669 1.83427 A24 1.92142 0.00114 0.00000 -0.03757 -0.03739 1.88403 A25 2.07844 0.00065 0.00000 -0.00533 -0.00512 2.07332 A26 2.00752 -0.00021 0.00000 -0.00089 -0.00110 2.00642 A27 2.06437 -0.00033 0.00000 0.00232 0.00222 2.06659 A28 2.19289 -0.00169 0.00000 0.00442 0.00399 2.19689 A29 2.07047 -0.00483 0.00000 -0.03237 -0.03238 2.03809 A30 1.87660 0.00542 0.00000 0.00845 0.00836 1.88497 A31 2.22178 0.00271 0.00000 0.01424 0.01412 2.23590 A32 1.86722 -0.00449 0.00000 -0.00185 -0.00199 1.86523 A33 2.13752 0.00079 0.00000 -0.00018 -0.00058 2.13694 A34 1.86222 -0.00485 0.00000 -0.00745 -0.00754 1.85468 A35 2.27078 0.00342 0.00000 0.00709 0.00706 2.27784 A36 2.15017 0.00142 0.00000 0.00027 0.00024 2.15041 A37 1.65430 -0.00769 0.00000 -0.03572 -0.03433 1.61997 A38 1.08718 0.00636 0.00000 -0.02812 -0.02777 1.05940 A39 1.86882 -0.00149 0.00000 0.00321 0.00291 1.87173 A40 2.33490 0.00064 0.00000 -0.03741 -0.03787 2.29704 A41 2.07497 0.00079 0.00000 0.03423 0.03495 2.10993 A42 1.92222 0.00486 0.00000 0.00349 0.00351 1.92573 A43 0.92932 -0.00269 0.00000 -0.04586 -0.04518 0.88414 A44 1.50774 0.00184 0.00000 -0.01448 -0.01735 1.49039 D1 1.99271 0.00671 0.00000 0.05723 0.05790 2.05061 D2 -2.22182 0.00490 0.00000 0.05285 0.05355 -2.16828 D3 -0.13803 0.00508 0.00000 0.05800 0.05945 -0.07858 D4 -2.21676 0.00212 0.00000 0.02934 0.02940 -2.18736 D5 -0.14811 0.00031 0.00000 0.02496 0.02504 -0.12307 D6 1.93568 0.00049 0.00000 0.03012 0.03094 1.96663 D7 -0.10579 -0.00338 0.00000 -0.01899 -0.01903 -0.12481 D8 1.96286 -0.00518 0.00000 -0.02337 -0.02338 1.93948 D9 -2.23653 -0.00501 0.00000 -0.01821 -0.01748 -2.25401 D10 -0.78611 -0.00561 0.00000 -0.03744 -0.03699 -0.82310 D11 -0.36815 -0.00183 0.00000 -0.05631 -0.05586 -0.42401 D12 -2.87155 -0.00316 0.00000 -0.01877 -0.01820 -2.88975 D13 -2.45359 0.00062 0.00000 -0.03765 -0.03708 -2.49067 D14 1.34919 -0.00187 0.00000 0.03098 0.03194 1.38113 D15 1.76715 0.00192 0.00000 0.01210 0.01306 1.78021 D16 -0.53640 0.00132 0.00000 0.03961 0.03983 -0.49658 D17 -3.13849 0.00124 0.00000 0.04604 0.04640 -3.09209 D18 -2.66180 -0.00109 0.00000 -0.01627 -0.01695 -2.67875 D19 1.01931 -0.00117 0.00000 -0.00984 -0.01038 1.00893 D20 1.57307 -0.00111 0.00000 0.01587 0.01604 1.58911 D21 -1.02901 -0.00119 0.00000 0.02230 0.02261 -1.00640 D22 0.66460 0.00295 0.00000 -0.00574 -0.00591 0.65869 D23 -2.85408 0.00002 0.00000 0.00874 0.00875 -2.84533 D24 -1.41908 0.00271 0.00000 -0.00597 -0.00603 -1.42511 D25 1.34543 -0.00022 0.00000 0.00850 0.00862 1.35405 D26 2.88493 0.00226 0.00000 -0.01675 -0.01685 2.86808 D27 -0.63375 -0.00066 0.00000 -0.00227 -0.00220 -0.63594 D28 0.91946 -0.00026 0.00000 0.05233 0.05276 0.97222 D29 -1.26434 -0.00114 0.00000 0.06797 0.06854 -1.19580 D30 3.02713 0.00035 0.00000 0.05977 0.06051 3.08764 D31 -0.56837 -0.00219 0.00000 0.00778 0.00789 -0.56048 D32 2.85743 -0.00400 0.00000 -0.02166 -0.02147 2.83596 D33 2.96439 0.00082 0.00000 -0.01042 -0.01038 2.95402 D34 0.10701 -0.00099 0.00000 -0.03986 -0.03974 0.06727 D35 -2.99314 0.00029 0.00000 0.00964 0.00993 -2.98321 D36 -0.14056 0.00106 0.00000 0.00675 0.00710 -0.13346 D37 -0.13447 0.00231 0.00000 0.03944 0.03957 -0.09489 D38 2.71811 0.00308 0.00000 0.03655 0.03675 2.75486 D39 0.70772 -0.00065 0.00000 -0.04151 -0.04123 0.66649 D40 -2.99081 -0.00051 0.00000 -0.04923 -0.04914 -3.03996 D41 -2.72279 0.00018 0.00000 -0.04496 -0.04464 -2.76743 D42 -0.13813 0.00031 0.00000 -0.05268 -0.05256 -0.19069 D43 -0.77140 -0.00293 0.00000 -0.05785 -0.05824 -0.82964 D44 0.06646 -0.01235 0.00000 -0.14024 -0.14094 -0.07448 D45 -0.57518 -0.00719 0.00000 -0.02051 -0.02117 -0.59636 D46 -2.43902 -0.00908 0.00000 -0.04483 -0.04616 -2.48518 D47 0.54709 -0.00008 0.00000 0.05059 0.05057 0.59766 D48 -0.00945 -0.00211 0.00000 0.10767 0.10800 0.09856 D49 -2.79800 0.00095 0.00000 0.07186 0.07196 -2.72604 D50 2.56730 -0.00527 0.00000 0.06230 0.06260 2.62990 D51 -0.22125 -0.00220 0.00000 0.02650 0.02655 -0.19470 D52 2.82798 0.00084 0.00000 -0.04009 -0.03974 2.78824 D53 -0.31865 -0.00260 0.00000 -0.05878 -0.05851 -0.37716 D54 0.20491 0.00286 0.00000 -0.01113 -0.01125 0.19366 D55 -2.94172 -0.00058 0.00000 -0.02982 -0.03002 -2.97174 D56 -0.92755 -0.00466 0.00000 0.00700 0.00687 -0.92068 D57 0.16252 -0.00022 0.00000 -0.03350 -0.03343 0.12909 D58 -2.87238 0.00046 0.00000 -0.03665 -0.03626 -2.90864 D59 2.54612 -0.00232 0.00000 -0.03029 -0.03034 2.51578 D60 -2.64699 0.00211 0.00000 -0.07080 -0.07064 -2.71763 D61 0.60128 0.00280 0.00000 -0.07394 -0.07347 0.52782 D62 -0.10123 -0.00242 0.00000 -0.00982 -0.00971 -0.11094 D63 3.04497 0.00071 0.00000 0.00724 0.00732 3.05229 D64 1.47585 -0.00479 0.00000 -0.02683 -0.02596 1.44989 D65 -0.03213 0.00130 0.00000 0.02665 0.02664 -0.00550 D66 3.02154 0.00076 0.00000 0.02442 0.02411 3.04565 D67 1.08234 -0.00124 0.00000 0.07737 0.07654 1.15889 D68 -1.94273 -0.00039 0.00000 0.07603 0.07565 -1.86708 Item Value Threshold Converged? Maximum Force 0.017195 0.000450 NO RMS Force 0.003847 0.000300 NO Maximum Displacement 0.230721 0.001800 NO RMS Displacement 0.058649 0.001200 NO Predicted change in Energy=-7.851629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.275857 -1.396067 0.443522 2 6 0 -2.520999 -0.686931 -0.711111 3 6 0 -2.739025 0.809145 -0.670367 4 6 0 -2.799946 1.477695 0.516436 5 6 0 -3.322223 0.831152 1.625720 6 1 0 -2.501348 1.350372 -1.567184 7 1 0 -1.454522 -0.861715 -0.601119 8 1 0 -2.786236 -1.019466 -1.707306 9 1 0 -4.014592 -2.067367 0.062397 10 1 0 -2.569740 -1.995051 1.005941 11 1 0 -2.672601 2.543077 0.539253 12 1 0 -3.511817 1.385802 2.524895 13 6 0 -3.911006 -0.417246 1.443288 14 1 0 -4.401002 -0.879156 2.281603 15 6 0 -5.584894 0.281710 0.325551 16 1 0 -5.957707 1.021372 0.995691 17 6 0 -5.109814 0.512227 -0.955401 18 1 0 -4.962299 1.444291 -1.441553 19 6 0 -6.278866 -1.040468 0.329355 20 6 0 -5.250395 -0.752922 -1.697758 21 8 0 -5.966595 -1.644614 -0.872362 22 8 0 -6.956802 -1.555629 1.161389 23 8 0 -4.798844 -1.114171 -2.747989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551085 0.000000 3 C 2.528220 1.512428 0.000000 4 C 2.913814 2.504055 1.363514 0.000000 5 C 2.521953 2.899538 2.369097 1.386110 0.000000 6 H 3.490807 2.209944 1.074104 2.108755 3.337374 7 H 2.166580 1.086287 2.108676 2.920948 3.363469 8 H 2.237771 1.083205 2.102686 3.343805 3.849823 9 H 1.068471 2.175946 3.230841 3.774782 3.365230 10 H 1.083374 2.159125 3.271419 3.514623 2.989613 11 H 3.986218 3.466893 2.115210 1.073208 2.129109 12 H 3.482325 3.968587 3.337580 2.132865 1.073358 13 C 1.536566 2.578040 2.710186 2.384179 1.392281 14 H 2.216233 3.539450 3.785057 3.351708 2.125818 15 C 2.856659 3.376446 3.060883 3.036898 2.666835 16 H 3.652563 4.200290 3.630523 3.226355 2.716412 17 C 2.993655 2.863498 2.406251 2.904121 3.155849 18 H 3.803318 3.321988 2.437434 2.917294 3.531848 19 C 3.026143 3.915243 4.117157 4.298724 3.731657 20 C 2.982870 2.903004 3.130905 3.985349 4.156037 21 O 3.005561 3.579845 4.059426 4.658888 4.400288 22 O 3.753685 4.892571 5.170796 5.186181 4.372928 23 O 3.547491 3.085447 3.501216 4.622752 5.009394 6 7 8 9 10 6 H 0.000000 7 H 2.631056 0.000000 8 H 2.391010 1.738389 0.000000 9 H 4.077546 2.906511 2.395580 0.000000 10 H 4.221079 2.260709 2.891426 1.727166 0.000000 11 H 2.426716 3.791672 4.213271 4.825404 4.563221 12 H 4.215142 4.365291 4.921718 4.270955 3.824252 13 C 3.764910 3.226680 3.399120 2.154180 2.116539 14 H 4.836595 4.122152 4.305642 2.546769 2.495207 15 C 3.772630 4.384758 3.695680 2.837827 3.838974 16 H 4.315436 5.135610 4.639983 3.766569 4.536213 17 C 2.807287 3.921019 2.882787 2.981565 4.072503 18 H 2.465945 4.281179 3.297874 3.935957 4.852179 19 C 4.856194 4.916505 4.043129 2.500545 3.889294 20 C 3.463835 3.952607 2.478551 2.520539 4.004845 21 O 4.632564 4.587516 3.347032 2.205178 3.897365 22 O 5.978380 5.819196 5.090236 3.182179 4.411754 23 O 3.570261 3.982119 2.267726 3.069512 4.453857 11 12 13 14 15 11 H 0.000000 12 H 2.446700 0.000000 13 C 3.333832 2.140142 0.000000 14 H 4.211275 2.445379 1.075281 0.000000 15 C 3.693358 3.217729 2.130674 2.564245 0.000000 16 H 3.649088 2.907516 2.541445 2.772887 1.065447 17 C 3.506900 3.928001 2.838092 3.593961 1.385524 18 H 3.220813 4.223746 3.590660 4.424404 2.204965 19 C 5.088320 4.285294 2.689983 2.713607 1.493241 20 C 4.744771 5.042578 3.431152 4.070960 2.296983 21 O 5.511788 5.172109 3.330782 3.603401 2.300307 22 O 5.961612 4.730654 3.263779 2.871342 2.440609 23 O 5.357456 5.975752 4.340594 5.050772 3.465978 16 17 18 19 20 16 H 0.000000 17 C 2.187444 0.000000 18 H 2.666431 1.061530 0.000000 19 C 2.190509 2.329838 3.323175 0.000000 20 C 3.301980 1.473587 2.230782 2.291205 0.000000 21 O 3.255331 2.322269 3.297563 1.380807 1.410438 22 O 2.768859 3.488294 4.444420 1.190491 3.425038 23 O 4.463031 2.440337 2.877364 3.415544 1.198910 21 22 23 21 O 0.000000 22 O 2.263752 0.000000 23 O 2.272221 4.487193 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 0.655605 -0.150006 -1.542690 2 6 0 1.414883 1.099468 -1.024833 3 6 0 1.959555 0.871133 0.367515 4 6 0 2.464145 -0.341436 0.733898 5 6 0 1.924610 -1.489963 0.176143 6 1 0 2.247229 1.748135 0.916888 7 1 0 2.262005 1.297739 -1.675289 8 1 0 0.831852 2.011793 -0.992070 9 1 0 -0.373963 0.074021 -1.719981 10 1 0 1.079431 -0.446049 -2.494755 11 1 0 3.091910 -0.421644 1.600647 12 1 0 2.207778 -2.451654 0.559632 13 6 0 0.783329 -1.365612 -0.611550 14 1 0 0.307178 -2.261690 -0.967297 15 6 0 -0.527208 -0.807659 0.973050 16 1 0 -0.356076 -1.615437 1.646389 17 6 0 -0.262691 0.528920 1.224576 18 1 0 0.217690 0.953760 2.070502 19 6 0 -1.757211 -0.883897 0.129813 20 6 0 -1.139890 1.312814 0.337169 21 8 0 -2.019179 0.405358 -0.289496 22 8 0 -2.420667 -1.820157 -0.187222 23 8 0 -1.135878 2.473355 0.036317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486176 0.8798187 0.6687585 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9845272554 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.016767 0.001522 -0.013582 Ang= 2.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.594691819 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0020 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 -0.001073314 0.001701535 0.002745126 2 6 0.005161168 0.008531588 -0.005172467 3 6 0.002831821 -0.000432956 -0.003579334 4 6 -0.001868801 0.004587997 -0.005950151 5 6 -0.014056021 -0.010073340 0.001890794 6 1 -0.000304535 -0.000355573 -0.000160585 7 1 0.000051293 0.001391149 0.000638287 8 1 -0.001355328 -0.008300583 0.007970610 9 1 -0.001960846 -0.005628714 -0.000822890 10 1 -0.000037632 0.000670019 0.000736474 11 1 0.003299021 -0.000266397 0.000935539 12 1 0.000057358 -0.000853277 0.000351069 13 6 0.013659918 0.004999565 0.006061462 14 1 -0.002526551 0.000229095 -0.001567561 15 6 -0.002025885 0.001745585 -0.004858687 16 1 0.003850842 0.000873673 0.001058978 17 6 0.000112186 -0.002102804 0.009678497 18 1 -0.003267503 -0.000270105 -0.001191607 19 6 0.002512870 0.002837469 0.000277126 20 6 0.009711727 -0.003917812 -0.006225727 21 8 -0.001413330 -0.000298615 -0.007517677 22 8 -0.000356810 -0.000473402 0.000510534 23 8 -0.011001646 0.005405904 0.004192191 ------------------------------------------------------------------- Cartesian Forces: Max 0.014056021 RMS 0.004682648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010044678 RMS 0.002332031 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36035 -0.00681 0.00559 0.01377 0.01761 Eigenvalues --- 0.02061 0.02255 0.02634 0.02798 0.03302 Eigenvalues --- 0.03499 0.04047 0.04349 0.04569 0.04652 Eigenvalues --- 0.05025 0.05398 0.05485 0.06089 0.06326 Eigenvalues --- 0.06586 0.07121 0.07360 0.08813 0.09141 Eigenvalues --- 0.09765 0.10992 0.11300 0.11690 0.11950 Eigenvalues --- 0.12944 0.15356 0.16365 0.18329 0.18839 Eigenvalues --- 0.20295 0.22467 0.22587 0.22984 0.24031 Eigenvalues --- 0.26431 0.27917 0.29862 0.30376 0.32869 Eigenvalues --- 0.34196 0.34888 0.38466 0.39164 0.40100 Eigenvalues --- 0.40453 0.40592 0.40651 0.40748 0.40813 Eigenvalues --- 0.41021 0.41071 0.43976 0.51863 0.62123 Eigenvalues --- 0.65796 0.68450 0.82867 Eigenvectors required to have negative eigenvalues: D45 D59 A44 A23 R16 1 0.25982 0.25727 -0.24492 -0.20831 0.20111 D29 R15 D50 D64 R8 1 0.19904 -0.18948 -0.18262 -0.18163 0.18063 RFO step: Lambda0=4.347049439D-05 Lambda=-1.24049063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03443829 RMS(Int)= 0.00078137 Iteration 2 RMS(Cart)= 0.00120322 RMS(Int)= 0.00032219 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00032219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93113 0.00238 0.00000 0.01094 0.01088 2.94201 R2 2.01912 0.00372 0.00000 0.01310 0.01305 2.03217 R3 2.04728 -0.00001 0.00000 0.00150 0.00150 2.04878 R4 2.90369 -0.00163 0.00000 -0.00476 -0.00474 2.89895 R5 2.85808 -0.00098 0.00000 -0.00317 -0.00319 2.85489 R6 2.05279 -0.00011 0.00000 -0.00110 -0.00110 2.05168 R7 2.04696 -0.00145 0.00000 -0.00219 -0.00223 2.04473 R8 2.57667 0.00159 0.00000 0.00768 0.00775 2.58441 R9 2.02976 -0.00011 0.00000 -0.00060 -0.00060 2.02917 R10 2.61937 0.00951 0.00000 0.01657 0.01655 2.63592 R11 2.02807 0.00015 0.00000 0.00030 0.00030 2.02837 R12 2.02835 -0.00016 0.00000 0.00094 0.00094 2.02929 R13 2.63103 -0.01004 0.00000 -0.03910 -0.03920 2.59183 R14 4.28538 0.00391 0.00000 0.09540 0.09550 4.38088 R15 4.76313 0.00005 0.00000 0.15304 0.15352 4.91665 R16 5.80054 0.00035 0.00000 0.20531 0.20491 6.00544 R17 2.03199 -0.00017 0.00000 -0.00057 -0.00057 2.03141 R18 2.01340 -0.00007 0.00000 -0.00049 -0.00049 2.01291 R19 2.61826 -0.00670 0.00000 -0.02010 -0.02004 2.59822 R20 2.82182 -0.00025 0.00000 0.00060 0.00050 2.82232 R21 2.00600 -0.00015 0.00000 -0.00221 -0.00221 2.00379 R22 2.78468 0.00132 0.00000 -0.00823 -0.00807 2.77660 R23 2.60935 0.00330 0.00000 0.00245 0.00231 2.61166 R24 2.24970 0.00076 0.00000 0.00146 0.00146 2.25116 R25 2.66534 -0.00412 0.00000 0.00016 0.00018 2.66552 R26 2.26561 -0.00930 0.00000 -0.02559 -0.02555 2.24006 A1 1.93712 0.00051 0.00000 0.01673 0.01614 1.95326 A2 1.89866 -0.00041 0.00000 -0.01137 -0.01111 1.88755 A3 1.97608 0.00027 0.00000 0.00379 0.00318 1.97926 A4 1.86340 0.00101 0.00000 -0.01393 -0.01393 1.84947 A5 1.92466 -0.00149 0.00000 0.01719 0.01741 1.94207 A6 1.85859 0.00016 0.00000 -0.01555 -0.01547 1.84312 A7 1.94124 0.00143 0.00000 0.00999 0.01004 1.95128 A8 1.90589 -0.00138 0.00000 -0.00355 -0.00340 1.90248 A9 2.00986 -0.00126 0.00000 -0.01530 -0.01575 1.99411 A10 1.87335 0.00067 0.00000 -0.00545 -0.00556 1.86779 A11 1.86832 -0.00136 0.00000 0.00950 0.00962 1.87794 A12 1.85889 0.00207 0.00000 0.00513 0.00537 1.86426 A13 2.11169 -0.00165 0.00000 0.00044 -0.00003 2.11166 A14 2.03091 0.00028 0.00000 0.00419 0.00416 2.03507 A15 2.08238 0.00182 0.00000 0.00721 0.00709 2.08947 A16 2.07682 -0.00127 0.00000 -0.00261 -0.00289 2.07392 A17 2.09433 0.00070 0.00000 0.00624 0.00628 2.10061 A18 2.08373 0.00082 0.00000 0.00070 0.00080 2.08453 A19 2.08971 0.00010 0.00000 -0.01162 -0.01153 2.07819 A20 2.06317 0.00164 0.00000 0.02277 0.02233 2.08550 A21 2.09256 -0.00112 0.00000 -0.00579 -0.00565 2.08691 A22 2.28126 -0.00197 0.00000 0.00966 0.00790 2.28916 A23 1.83427 -0.00433 0.00000 -0.05089 -0.05068 1.78359 A24 1.88403 -0.00175 0.00000 -0.04329 -0.04367 1.84035 A25 2.07332 0.00173 0.00000 0.01162 0.01120 2.08452 A26 2.00642 -0.00043 0.00000 -0.00069 -0.00069 2.00574 A27 2.06659 0.00019 0.00000 0.00111 0.00120 2.06779 A28 2.19689 0.00002 0.00000 -0.00093 -0.00099 2.19590 A29 2.03809 0.00259 0.00000 0.00997 0.00990 2.04800 A30 1.88497 -0.00209 0.00000 -0.00573 -0.00563 1.87934 A31 2.23590 -0.00069 0.00000 0.00171 0.00102 2.23692 A32 1.86523 0.00287 0.00000 0.01194 0.01184 1.87707 A33 2.13694 -0.00205 0.00000 0.00218 0.00155 2.13849 A34 1.85468 0.00159 0.00000 0.00321 0.00311 1.85779 A35 2.27784 -0.00066 0.00000 -0.00346 -0.00343 2.27441 A36 2.15041 -0.00094 0.00000 0.00004 0.00007 2.15049 A37 1.61997 -0.00233 0.00000 -0.00958 -0.00988 1.61010 A38 1.05940 -0.00138 0.00000 -0.03196 -0.03194 1.02747 A39 1.87173 -0.00022 0.00000 -0.00400 -0.00405 1.86768 A40 2.29704 0.00273 0.00000 0.01287 0.01257 2.30961 A41 2.10993 -0.00237 0.00000 -0.00689 -0.00675 2.10318 A42 1.92573 -0.00226 0.00000 -0.00495 -0.00489 1.92084 A43 0.88414 0.00024 0.00000 -0.03230 -0.03185 0.85229 A44 1.49039 -0.00403 0.00000 -0.03684 -0.03729 1.45310 D1 2.05061 -0.00208 0.00000 0.04701 0.04742 2.09804 D2 -2.16828 -0.00126 0.00000 0.04411 0.04448 -2.12380 D3 -0.07858 -0.00045 0.00000 0.03786 0.03853 -0.04006 D4 -2.18736 -0.00080 0.00000 0.03285 0.03294 -2.15442 D5 -0.12307 0.00003 0.00000 0.02994 0.03000 -0.09307 D6 1.96663 0.00084 0.00000 0.02369 0.02405 1.99067 D7 -0.12481 -0.00071 0.00000 0.00813 0.00829 -0.11653 D8 1.93948 0.00012 0.00000 0.00522 0.00534 1.94482 D9 -2.25401 0.00093 0.00000 -0.00103 -0.00061 -2.25462 D10 -0.82310 0.00087 0.00000 -0.01574 -0.01636 -0.83945 D11 -0.42401 -0.00202 0.00000 -0.04768 -0.04682 -0.47084 D12 -2.88975 0.00047 0.00000 -0.00289 -0.00335 -2.89311 D13 -2.49067 -0.00242 0.00000 -0.03483 -0.03382 -2.52449 D14 1.38113 0.00049 0.00000 0.01442 0.01393 1.39506 D15 1.78021 -0.00241 0.00000 -0.01752 -0.01654 1.76367 D16 -0.49658 0.00150 0.00000 0.03525 0.03524 -0.46133 D17 -3.09209 -0.00124 0.00000 0.01324 0.01317 -3.07892 D18 -2.67875 0.00178 0.00000 -0.00318 -0.00302 -2.68177 D19 1.00893 -0.00095 0.00000 -0.02519 -0.02509 0.98383 D20 1.58911 0.00125 0.00000 0.01315 0.01334 1.60245 D21 -1.00640 -0.00148 0.00000 -0.00887 -0.00874 -1.01514 D22 0.65869 -0.00198 0.00000 -0.04032 -0.04008 0.61862 D23 -2.84533 -0.00024 0.00000 -0.00335 -0.00310 -2.84843 D24 -1.42511 -0.00155 0.00000 -0.03837 -0.03823 -1.46334 D25 1.35405 0.00020 0.00000 -0.00140 -0.00126 1.35280 D26 2.86808 -0.00359 0.00000 -0.04622 -0.04636 2.82172 D27 -0.63594 -0.00185 0.00000 -0.00925 -0.00939 -0.64533 D28 0.97222 0.00358 0.00000 0.06254 0.06262 1.03484 D29 -1.19580 0.00365 0.00000 0.05271 0.05307 -1.14274 D30 3.08764 0.00254 0.00000 0.05210 0.05233 3.13997 D31 -0.56048 0.00102 0.00000 0.01809 0.01833 -0.54215 D32 2.83596 -0.00022 0.00000 -0.00114 -0.00099 2.83496 D33 2.95402 -0.00043 0.00000 -0.01928 -0.01912 2.93490 D34 0.06727 -0.00167 0.00000 -0.03852 -0.03844 0.02882 D35 -2.98321 -0.00026 0.00000 0.01327 0.01336 -2.96985 D36 -0.13346 0.00188 0.00000 0.03258 0.03267 -0.10079 D37 -0.09489 0.00095 0.00000 0.03322 0.03332 -0.06157 D38 2.75486 0.00310 0.00000 0.05252 0.05263 2.80749 D39 0.66649 -0.00287 0.00000 -0.05852 -0.05855 0.60794 D40 -3.03996 -0.00021 0.00000 -0.03615 -0.03613 -3.07608 D41 -2.76743 -0.00051 0.00000 -0.04018 -0.04012 -2.80756 D42 -0.19069 0.00215 0.00000 -0.01781 -0.01770 -0.20840 D43 -0.82964 -0.00385 0.00000 -0.06549 -0.06547 -0.89511 D44 -0.07448 -0.00111 0.00000 -0.07917 -0.07890 -0.15339 D45 -0.59636 0.00324 0.00000 -0.01110 -0.01071 -0.60707 D46 -2.48518 0.00197 0.00000 -0.01625 -0.01660 -2.50177 D47 0.59766 0.00224 0.00000 0.04489 0.04388 0.64154 D48 0.09856 -0.00208 0.00000 0.04430 0.04429 0.14284 D49 -2.72604 -0.00227 0.00000 -0.01040 -0.01042 -2.73646 D50 2.62990 -0.00043 0.00000 0.05306 0.05301 2.68290 D51 -0.19470 -0.00062 0.00000 -0.00164 -0.00170 -0.19640 D52 2.78824 0.00084 0.00000 -0.00258 -0.00255 2.78569 D53 -0.37716 0.00052 0.00000 -0.01223 -0.01225 -0.38941 D54 0.19366 0.00019 0.00000 -0.00674 -0.00668 0.18698 D55 -2.97174 -0.00013 0.00000 -0.01638 -0.01637 -2.98812 D56 -0.92068 0.00327 0.00000 0.04554 0.04563 -0.87505 D57 0.12909 0.00107 0.00000 0.00918 0.00920 0.13829 D58 -2.90864 -0.00036 0.00000 -0.01304 -0.01326 -2.92190 D59 2.51578 0.00286 0.00000 -0.00509 -0.00503 2.51075 D60 -2.71763 0.00067 0.00000 -0.04144 -0.04147 -2.75910 D61 0.52782 -0.00076 0.00000 -0.06366 -0.06392 0.46389 D62 -0.11094 0.00034 0.00000 0.01204 0.01196 -0.09898 D63 3.05229 0.00063 0.00000 0.02087 0.02086 3.07315 D64 1.44989 -0.00384 0.00000 -0.03379 -0.03424 1.41565 D65 -0.00550 -0.00063 0.00000 -0.01256 -0.01245 -0.01794 D66 3.04565 0.00096 0.00000 0.00818 0.00818 3.05383 D67 1.15889 -0.00205 0.00000 0.06206 0.06236 1.22125 D68 -1.86708 -0.00380 0.00000 0.03697 0.03709 -1.82998 Item Value Threshold Converged? Maximum Force 0.010045 0.000450 NO RMS Force 0.002332 0.000300 NO Maximum Displacement 0.159130 0.001800 NO RMS Displacement 0.035094 0.001200 NO Predicted change in Energy=-4.393782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292155 -1.395235 0.459355 2 6 0 -2.529311 -0.697974 -0.704970 3 6 0 -2.715621 0.801019 -0.679540 4 6 0 -2.804731 1.479530 0.504541 5 6 0 -3.364652 0.835815 1.608072 6 1 0 -2.468501 1.331586 -1.579792 7 1 0 -1.466040 -0.887910 -0.594813 8 1 0 -2.808907 -1.045701 -1.690713 9 1 0 -4.019833 -2.099489 0.097487 10 1 0 -2.576895 -1.973704 1.033109 11 1 0 -2.655108 2.542022 0.533490 12 1 0 -3.583596 1.407782 2.490160 13 6 0 -3.918348 -0.409513 1.454126 14 1 0 -4.399542 -0.864710 2.300781 15 6 0 -5.559585 0.273264 0.325866 16 1 0 -5.915282 0.999751 1.018919 17 6 0 -5.126706 0.526755 -0.954276 18 1 0 -4.962245 1.466914 -1.416244 19 6 0 -6.235533 -1.058513 0.320687 20 6 0 -5.263629 -0.717995 -1.722870 21 8 0 -5.955215 -1.634753 -0.903803 22 8 0 -6.872594 -1.602783 1.167464 23 8 0 -4.853102 -1.050116 -2.784145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556843 0.000000 3 C 2.540277 1.510741 0.000000 4 C 2.916144 2.506051 1.367613 0.000000 5 C 2.510456 2.898356 2.378156 1.394869 0.000000 6 H 3.503153 2.210910 1.073789 2.116455 3.348336 7 H 2.168720 1.085704 2.102644 2.933504 3.380630 8 H 2.231255 1.082025 2.107499 3.346035 3.838091 9 H 1.075377 2.197690 3.273789 3.801518 3.365581 10 H 1.084166 2.156541 3.263664 3.500873 2.973977 11 H 3.989150 3.470905 2.122780 1.073366 2.137597 12 H 3.473616 3.969203 3.341937 2.134118 1.073853 13 C 1.534058 2.583473 2.732119 2.389631 1.371539 14 H 2.213281 3.544024 3.806910 3.356390 2.107754 15 C 2.818323 3.344920 3.062270 3.012676 2.603507 16 H 3.595812 4.161594 3.627960 3.189090 2.622916 17 C 3.009647 2.882460 2.442137 2.903014 3.125057 18 H 3.807751 3.333440 2.456312 2.888674 3.478086 19 C 2.965819 3.862388 4.104643 4.271517 3.672574 20 C 3.017858 2.917707 3.144565 3.979529 4.137102 21 O 3.001242 3.557233 4.059341 4.648412 4.373127 22 O 3.655686 4.815476 5.144912 5.146613 4.294945 23 O 3.616069 3.137989 3.524895 4.627135 5.006375 6 7 8 9 10 6 H 0.000000 7 H 2.627028 0.000000 8 H 2.404096 1.740455 0.000000 9 H 4.122157 2.910165 2.403013 0.000000 10 H 4.214729 2.250128 2.886906 1.724319 0.000000 11 H 2.442527 3.801498 4.224038 4.857592 4.543954 12 H 4.220633 4.389909 4.909116 4.268036 3.817183 13 C 3.786574 3.231227 3.394939 2.169514 2.103199 14 H 4.859165 4.121946 4.300571 2.554088 2.481714 15 C 3.782377 4.353514 3.656842 2.837772 3.800723 16 H 4.329401 5.095404 4.601690 3.747940 4.470622 17 C 2.846942 3.940935 2.896059 3.037850 4.086995 18 H 2.502762 4.294577 3.320457 3.987324 4.850471 19 C 4.849219 4.859558 3.973369 2.458206 3.838065 20 C 3.469005 3.965231 2.476709 2.601779 4.048550 21 O 4.627451 4.561352 3.296280 2.228063 3.908907 22 O 5.962716 5.731273 4.999308 3.087040 4.313776 23 O 3.579007 4.036294 2.318263 3.177944 4.539334 11 12 13 14 15 11 H 0.000000 12 H 2.444820 0.000000 13 C 3.339896 2.118486 0.000000 14 H 4.215707 2.421951 1.074977 0.000000 15 C 3.691389 3.142583 2.105425 2.557533 0.000000 16 H 3.639090 2.787077 2.482574 2.723390 1.065188 17 C 3.519026 3.875762 2.852565 3.613909 1.374920 18 H 3.206275 4.142965 3.584651 4.423729 2.194667 19 C 5.082182 4.221610 2.659931 2.707249 1.493507 20 C 4.745867 5.009097 3.463848 4.118002 2.295104 21 O 5.513797 5.138149 3.348114 3.644509 2.304156 22 O 5.947144 4.650864 3.199006 2.818714 2.439638 23 O 5.361094 5.955770 4.387149 5.108480 3.452915 16 17 18 19 20 16 H 0.000000 17 C 2.176942 0.000000 18 H 2.656415 1.060359 0.000000 19 C 2.196939 2.316917 3.319032 0.000000 20 C 3.300410 1.469316 2.226809 2.288378 0.000000 21 O 3.261758 2.315403 3.296805 1.382029 1.410534 22 O 2.776994 3.476326 4.443875 1.191264 3.424274 23 O 4.448986 2.431009 2.866793 3.398701 1.185387 21 22 23 21 O 0.000000 22 O 2.265559 0.000000 23 O 2.256577 4.472025 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 0.638531 -0.217958 -1.537570 2 6 0 1.366657 1.081541 -1.084918 3 6 0 1.950110 0.943748 0.301781 4 6 0 2.468930 -0.246111 0.732396 5 6 0 1.924741 -1.433546 0.242992 6 1 0 2.219940 1.854475 0.802568 7 1 0 2.194354 1.276466 -1.759955 8 1 0 0.742901 1.965662 -1.091018 9 1 0 -0.400158 -0.041683 -1.753179 10 1 0 1.084611 -0.548054 -2.468949 11 1 0 3.122397 -0.276687 1.583372 12 1 0 2.215212 -2.364710 0.692125 13 6 0 0.813349 -1.386645 -0.559335 14 1 0 0.371281 -2.313490 -0.877315 15 6 0 -0.484705 -0.783349 0.984655 16 1 0 -0.275495 -1.577022 1.663580 17 6 0 -0.277926 0.554871 1.223013 18 1 0 0.219743 1.004937 2.044065 19 6 0 -1.708731 -0.909421 0.138234 20 6 0 -1.173261 1.306867 0.333201 21 8 0 -2.025108 0.367677 -0.284769 22 8 0 -2.325865 -1.875627 -0.185341 23 8 0 -1.224146 2.452967 0.034862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2438268 0.8891518 0.6740416 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5323863698 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.013439 -0.002138 -0.012840 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.596688764 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0018 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 0.003095892 -0.001890878 0.004469810 2 6 0.000949327 0.005036717 -0.003887336 3 6 0.001917750 0.004460396 0.006886157 4 6 -0.000976843 -0.001828224 -0.010802319 5 6 -0.001332088 0.004297578 0.003589608 6 1 0.000475326 -0.000125004 0.000071316 7 1 0.000190631 0.000604731 0.000141207 8 1 -0.000450912 -0.006867908 0.006067529 9 1 0.000562728 -0.000157054 -0.000737224 10 1 0.000384839 0.000203127 0.000056174 11 1 0.001181216 -0.000545397 0.000148692 12 1 0.000861776 -0.000803510 0.000631233 13 6 0.011607003 -0.006934414 0.001679352 14 1 -0.004511094 0.000411148 -0.002430820 15 6 -0.012560000 0.003055985 -0.003365751 16 1 0.001438522 0.000153753 -0.000103903 17 6 0.003954138 -0.000354156 0.005730520 18 1 -0.002965138 0.000367282 -0.001560008 19 6 0.000129230 -0.000498035 0.001181807 20 6 -0.001352012 0.001029437 0.012074732 21 8 -0.002640043 0.000447313 -0.001803695 22 8 -0.000278844 0.000306792 -0.000622317 23 8 0.000318595 -0.000369679 -0.017414764 ------------------------------------------------------------------- Cartesian Forces: Max 0.017414764 RMS 0.004351322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013853471 RMS 0.003566913 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.36403 -0.01362 0.00619 0.01379 0.01755 Eigenvalues --- 0.02059 0.02256 0.02607 0.02934 0.03225 Eigenvalues --- 0.03794 0.04187 0.04343 0.04559 0.04630 Eigenvalues --- 0.04994 0.05398 0.05687 0.06035 0.06250 Eigenvalues --- 0.06700 0.07124 0.07420 0.09062 0.09268 Eigenvalues --- 0.09891 0.11068 0.11370 0.11720 0.11961 Eigenvalues --- 0.13016 0.15521 0.16284 0.18795 0.18965 Eigenvalues --- 0.20295 0.22433 0.22569 0.23013 0.24066 Eigenvalues --- 0.26588 0.27975 0.29835 0.30611 0.33021 Eigenvalues --- 0.34298 0.34773 0.38410 0.39148 0.40095 Eigenvalues --- 0.40451 0.40595 0.40647 0.40747 0.40810 Eigenvalues --- 0.41018 0.41075 0.44178 0.51871 0.62093 Eigenvalues --- 0.65847 0.69931 0.82561 Eigenvectors required to have negative eigenvalues: D45 D59 R15 A44 D50 1 0.26632 0.25768 -0.25128 -0.22550 -0.19926 A23 R8 D29 D64 R19 1 -0.18049 0.17569 0.17244 -0.17115 0.16888 RFO step: Lambda0=1.716839150D-03 Lambda=-1.82733464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.04016693 RMS(Int)= 0.00202666 Iteration 2 RMS(Cart)= 0.00241782 RMS(Int)= 0.00052694 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00052693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94201 0.00047 0.00000 -0.01621 -0.01638 2.92563 R2 2.03217 0.00637 0.00000 0.00086 0.00049 2.03266 R3 2.04878 0.00018 0.00000 0.00043 0.00043 2.04920 R4 2.89895 -0.00436 0.00000 -0.00170 -0.00164 2.89731 R5 2.85489 0.00016 0.00000 0.01085 0.01076 2.86564 R6 2.05168 0.00010 0.00000 0.00015 0.00015 2.05184 R7 2.04473 0.00012 0.00000 -0.00528 -0.00504 2.03969 R8 2.58441 -0.00717 0.00000 -0.03495 -0.03495 2.54947 R9 2.02917 -0.00001 0.00000 0.00049 0.00049 2.02965 R10 2.63592 0.00423 0.00000 0.00110 0.00115 2.63707 R11 2.02837 -0.00037 0.00000 -0.00055 -0.00055 2.02782 R12 2.02929 -0.00009 0.00000 -0.00098 -0.00098 2.02831 R13 2.59183 0.00418 0.00000 0.01861 0.01864 2.61047 R14 4.38088 0.00424 0.00000 0.07677 0.07753 4.45841 R15 4.91665 0.00871 0.00000 0.13466 0.13472 5.05137 R16 6.00544 0.00005 0.00000 0.22858 0.22804 6.23349 R17 2.03141 -0.00007 0.00000 0.00008 0.00008 2.03150 R18 2.01291 -0.00044 0.00000 -0.00048 -0.00048 2.01243 R19 2.59822 -0.00015 0.00000 0.00608 0.00614 2.60436 R20 2.82232 -0.00017 0.00000 0.00887 0.00882 2.83113 R21 2.00379 0.00055 0.00000 0.00269 0.00269 2.00648 R22 2.77660 0.00218 0.00000 0.02341 0.02348 2.80008 R23 2.61166 0.00041 0.00000 0.01296 0.01290 2.62456 R24 2.25116 -0.00043 0.00000 -0.00073 -0.00073 2.25043 R25 2.66552 0.00050 0.00000 -0.01663 -0.01663 2.64890 R26 2.24006 0.01385 0.00000 0.03341 0.03355 2.27361 A1 1.95326 -0.00353 0.00000 -0.00455 -0.00549 1.94777 A2 1.88755 0.00100 0.00000 0.00398 0.00462 1.89217 A3 1.97926 -0.00096 0.00000 -0.00982 -0.01008 1.96918 A4 1.84947 -0.00037 0.00000 0.00793 0.00761 1.85708 A5 1.94207 0.00523 0.00000 0.00762 0.00869 1.95076 A6 1.84312 -0.00133 0.00000 -0.00390 -0.00411 1.83901 A7 1.95128 0.00157 0.00000 0.00650 0.00678 1.95806 A8 1.90248 0.00080 0.00000 -0.00168 -0.00172 1.90076 A9 1.99411 -0.00313 0.00000 -0.01172 -0.01203 1.98208 A10 1.86779 -0.00207 0.00000 0.00366 0.00353 1.87132 A11 1.87794 0.00265 0.00000 0.00282 0.00237 1.88030 A12 1.86426 0.00012 0.00000 0.00114 0.00177 1.86603 A13 2.11166 -0.00005 0.00000 0.00050 0.00041 2.11207 A14 2.03507 -0.00006 0.00000 -0.01228 -0.01230 2.02276 A15 2.08947 0.00002 0.00000 0.00643 0.00639 2.09586 A16 2.07392 0.00072 0.00000 0.00241 0.00231 2.07623 A17 2.10061 -0.00053 0.00000 0.00098 0.00090 2.10150 A18 2.08453 0.00003 0.00000 0.00127 0.00121 2.08574 A19 2.07819 0.00111 0.00000 0.00426 0.00422 2.08240 A20 2.08550 -0.00174 0.00000 -0.00868 -0.00871 2.07679 A21 2.08691 0.00065 0.00000 0.00315 0.00319 2.09010 A22 2.28916 0.00763 0.00000 0.00590 0.00282 2.29198 A23 1.78359 0.00998 0.00000 -0.01527 -0.01520 1.76839 A24 1.84035 0.00534 0.00000 -0.02884 -0.02903 1.81133 A25 2.08452 0.00053 0.00000 0.00331 0.00331 2.08783 A26 2.00574 -0.00043 0.00000 0.00091 0.00072 2.00646 A27 2.06779 0.00108 0.00000 0.00532 0.00532 2.07311 A28 2.19590 0.00017 0.00000 -0.00627 -0.00617 2.18973 A29 2.04800 0.00010 0.00000 -0.00314 -0.00332 2.04468 A30 1.87934 0.00012 0.00000 0.00057 0.00054 1.87987 A31 2.23692 -0.00103 0.00000 0.01556 0.01517 2.25209 A32 1.87707 0.00072 0.00000 -0.00907 -0.00926 1.86781 A33 2.13849 -0.00084 0.00000 -0.01616 -0.01630 2.12218 A34 1.85779 0.00015 0.00000 0.00751 0.00747 1.86527 A35 2.27441 0.00017 0.00000 -0.00334 -0.00333 2.27108 A36 2.15049 -0.00023 0.00000 -0.00393 -0.00393 2.14656 A37 1.61010 0.00527 0.00000 -0.00565 -0.00459 1.60551 A38 1.02747 0.00938 0.00000 0.01190 0.01155 1.03902 A39 1.86768 -0.00144 0.00000 0.01479 0.01476 1.88244 A40 2.30961 0.00201 0.00000 -0.03872 -0.03952 2.27009 A41 2.10318 -0.00027 0.00000 0.02718 0.02704 2.13021 A42 1.92084 0.00092 0.00000 -0.00821 -0.00829 1.91255 A43 0.85229 -0.00229 0.00000 -0.04875 -0.04847 0.80382 A44 1.45310 0.00949 0.00000 -0.02726 -0.02897 1.42413 D1 2.09804 0.00284 0.00000 -0.00646 -0.00577 2.09227 D2 -2.12380 0.00174 0.00000 0.00092 0.00161 -2.12219 D3 -0.04006 0.00044 0.00000 -0.00644 -0.00507 -0.04513 D4 -2.15442 0.00100 0.00000 0.00304 0.00320 -2.15122 D5 -0.09307 -0.00010 0.00000 0.01042 0.01058 -0.08249 D6 1.99067 -0.00140 0.00000 0.00307 0.00390 1.99457 D7 -0.11653 -0.00056 0.00000 -0.00494 -0.00477 -0.12130 D8 1.94482 -0.00165 0.00000 0.00244 0.00261 1.94743 D9 -2.25462 -0.00296 0.00000 -0.00491 -0.00407 -2.25870 D10 -0.83945 -0.00287 0.00000 -0.00161 -0.00088 -0.84033 D11 -0.47084 0.00227 0.00000 -0.01669 -0.01572 -0.48656 D12 -2.89311 -0.00196 0.00000 -0.00875 -0.00809 -2.90119 D13 -2.52449 0.00318 0.00000 -0.02383 -0.02293 -2.54742 D14 1.39506 -0.00275 0.00000 -0.01230 -0.01184 1.38322 D15 1.76367 0.00240 0.00000 -0.02738 -0.02668 1.73699 D16 -0.46133 0.00066 0.00000 0.00012 -0.00019 -0.46152 D17 -3.07892 -0.00193 0.00000 -0.01979 -0.02009 -3.09901 D18 -2.68177 0.00185 0.00000 0.00794 0.00827 -2.67350 D19 0.98383 -0.00073 0.00000 -0.01197 -0.01164 0.97220 D20 1.60245 0.00049 0.00000 -0.00292 -0.00264 1.59981 D21 -1.01514 -0.00209 0.00000 -0.02283 -0.02255 -1.03768 D22 0.61862 0.00082 0.00000 0.01230 0.01243 0.63105 D23 -2.84843 0.00053 0.00000 -0.00454 -0.00432 -2.85275 D24 -1.46334 0.00024 0.00000 0.00831 0.00835 -1.45498 D25 1.35280 -0.00005 0.00000 -0.00854 -0.00839 1.34440 D26 2.82172 -0.00017 0.00000 0.00385 0.00343 2.82515 D27 -0.64533 -0.00046 0.00000 -0.01299 -0.01331 -0.65865 D28 1.03484 -0.00048 0.00000 0.12081 0.12109 1.15592 D29 -1.14274 -0.00238 0.00000 0.11837 0.11887 -1.02387 D30 3.13997 -0.00132 0.00000 0.11224 0.11279 -3.03042 D31 -0.54215 0.00062 0.00000 -0.00441 -0.00452 -0.54667 D32 2.83496 -0.00038 0.00000 -0.02698 -0.02699 2.80797 D33 2.93490 0.00094 0.00000 0.01642 0.01639 2.95129 D34 0.02882 -0.00007 0.00000 -0.00616 -0.00608 0.02274 D35 -2.96985 -0.00012 0.00000 0.00511 0.00528 -2.96457 D36 -0.10079 0.00008 0.00000 0.00043 0.00052 -0.10026 D37 -0.06157 0.00080 0.00000 0.02743 0.02751 -0.03406 D38 2.80749 0.00100 0.00000 0.02275 0.02275 2.83024 D39 0.60794 -0.00004 0.00000 0.00561 0.00584 0.61378 D40 -3.07608 0.00218 0.00000 0.02489 0.02511 -3.05098 D41 -2.80756 0.00023 0.00000 0.00107 0.00121 -2.80635 D42 -0.20840 0.00246 0.00000 0.02035 0.02048 -0.18792 D43 -0.89511 -0.00204 0.00000 -0.08973 -0.08923 -0.98433 D44 -0.15339 -0.00549 0.00000 -0.14565 -0.14589 -0.29928 D45 -0.60707 -0.01352 0.00000 -0.00907 -0.01039 -0.61746 D46 -2.50177 -0.00702 0.00000 -0.02812 -0.02866 -2.53043 D47 0.64154 -0.00352 0.00000 0.03995 0.04005 0.68159 D48 0.14284 -0.00397 0.00000 0.00025 -0.00001 0.14283 D49 -2.73646 0.00091 0.00000 0.04404 0.04397 -2.69249 D50 2.68290 -0.00329 0.00000 -0.01527 -0.01553 2.66738 D51 -0.19640 0.00159 0.00000 0.02852 0.02845 -0.16795 D52 2.78569 -0.00215 0.00000 -0.03360 -0.03401 2.75168 D53 -0.38941 0.00086 0.00000 -0.02557 -0.02550 -0.41492 D54 0.18698 -0.00280 0.00000 -0.01821 -0.01870 0.16828 D55 -2.98812 0.00021 0.00000 -0.01018 -0.01019 -2.99831 D56 -0.87505 -0.01186 0.00000 -0.03429 -0.03412 -0.90917 D57 0.13829 0.00002 0.00000 -0.02577 -0.02569 0.11260 D58 -2.92190 -0.00445 0.00000 -0.07631 -0.07509 -2.99699 D59 2.51075 -0.00726 0.00000 0.00073 0.00020 2.51095 D60 -2.75910 0.00462 0.00000 0.00926 0.00863 -2.75047 D61 0.46389 0.00015 0.00000 -0.04128 -0.04076 0.42313 D62 -0.09898 0.00282 0.00000 0.00237 0.00285 -0.09612 D63 3.07315 0.00007 0.00000 -0.00495 -0.00489 3.06826 D64 1.41565 0.00928 0.00000 0.00158 0.00262 1.41828 D65 -0.01794 -0.00183 0.00000 0.01352 0.01318 -0.00477 D66 3.05383 0.00214 0.00000 0.05327 0.05410 3.10793 D67 1.22125 0.00807 0.00000 0.08296 0.08171 1.30295 D68 -1.82998 0.00312 0.00000 0.02786 0.02729 -1.80269 Item Value Threshold Converged? Maximum Force 0.013853 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.197942 0.001800 NO RMS Displacement 0.040932 0.001200 NO Predicted change in Energy=-5.759167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.257921 -1.409297 0.487392 2 6 0 -2.521466 -0.716062 -0.684745 3 6 0 -2.725977 0.786512 -0.680998 4 6 0 -2.797174 1.475452 0.476765 5 6 0 -3.330594 0.849187 1.603977 6 1 0 -2.485789 1.294888 -1.596115 7 1 0 -1.455216 -0.895562 -0.585647 8 1 0 -2.813116 -1.085128 -1.656208 9 1 0 -3.980663 -2.123271 0.134007 10 1 0 -2.531121 -1.969611 1.065074 11 1 0 -2.635461 2.536207 0.488393 12 1 0 -3.542394 1.433610 2.478986 13 6 0 -3.878574 -0.412076 1.472793 14 1 0 -4.363747 -0.856579 2.322907 15 6 0 -5.615098 0.273958 0.336859 16 1 0 -6.020028 0.988378 1.014885 17 6 0 -5.138199 0.551055 -0.926126 18 1 0 -4.979623 1.493276 -1.389216 19 6 0 -6.269418 -1.073012 0.291537 20 6 0 -5.267873 -0.692602 -1.721146 21 8 0 -5.958269 -1.631005 -0.941650 22 8 0 -6.919594 -1.638428 1.113583 23 8 0 -4.859816 -0.953847 -2.822413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548176 0.000000 3 C 2.543556 1.516432 0.000000 4 C 2.921332 2.495567 1.349119 0.000000 5 C 2.520475 2.888415 2.364445 1.395476 0.000000 6 H 3.499973 2.208119 1.074047 2.103900 3.339601 7 H 2.159881 1.085785 2.110284 2.924257 3.369814 8 H 2.213133 1.079356 2.112265 3.332627 3.825985 9 H 1.075637 2.186286 3.271896 3.803805 3.379187 10 H 1.084392 2.152521 3.268479 3.505047 2.979127 11 H 3.994304 3.459264 2.106444 1.073074 2.138639 12 H 3.482742 3.958861 3.327277 2.136819 1.073336 13 C 1.533191 2.566929 2.721012 2.392543 1.381403 14 H 2.213022 3.529833 3.795456 3.361661 2.119883 15 C 2.900396 3.405052 3.105763 3.066571 2.674964 16 H 3.695448 4.246622 3.710464 3.303575 2.756712 17 C 3.062101 2.917387 2.436050 2.881495 3.123738 18 H 3.861457 3.379348 2.465767 2.871461 3.477550 19 C 3.036538 3.889433 4.118207 4.311086 3.748871 20 C 3.071026 2.935546 3.119442 3.954190 4.145673 21 O 3.063201 3.565773 4.044754 4.653439 4.419982 22 O 3.721890 4.840277 5.165973 5.205395 4.394273 23 O 3.705174 3.177113 3.488234 4.586999 5.018205 6 7 8 9 10 6 H 0.000000 7 H 2.623204 0.000000 8 H 2.403171 1.739520 0.000000 9 H 4.112393 2.898802 2.376084 0.000000 10 H 4.212000 2.244112 2.875275 1.729644 0.000000 11 H 2.430730 3.784651 4.212475 4.862704 4.543771 12 H 4.212138 4.378736 4.896501 4.282803 3.821483 13 C 3.777800 3.216147 3.373255 2.175076 2.099472 14 H 4.849152 4.113486 4.276687 2.557840 2.485861 15 C 3.817232 4.418531 3.697368 2.908476 3.882630 16 H 4.404783 5.191189 4.660306 3.823260 4.574352 17 C 2.835040 3.971523 2.935324 3.100934 4.137088 18 H 2.510254 4.332865 3.378343 4.049387 4.900030 19 C 4.846239 4.896681 3.967352 2.523145 3.921367 20 C 3.421365 3.983328 2.486790 2.673072 4.108964 21 O 4.587733 4.576582 3.271172 2.304407 3.985843 22 O 5.967029 5.770500 4.984079 3.135595 4.401219 23 O 3.492366 4.074042 2.359290 3.298618 4.644045 11 12 13 14 15 11 H 0.000000 12 H 2.449635 0.000000 13 C 3.347648 2.128849 0.000000 14 H 4.226514 2.438021 1.075021 0.000000 15 C 3.744192 3.198375 2.185522 2.605453 0.000000 16 H 3.758759 2.912129 2.599380 2.803223 1.064934 17 C 3.493622 3.862679 2.875602 3.624559 1.378168 18 H 3.179343 4.127006 3.610231 4.436325 2.206785 19 C 5.125512 4.301715 2.747424 2.793724 1.498172 20 C 4.715598 5.013897 3.494294 4.147131 2.300040 21 O 5.518309 5.189322 3.411811 3.714777 2.319749 22 O 6.014336 4.765209 3.298602 2.933617 2.441768 23 O 5.299969 5.961576 4.439048 5.170094 3.472601 16 17 18 19 20 16 H 0.000000 17 C 2.176327 0.000000 18 H 2.667783 1.061781 0.000000 19 C 2.198808 2.323780 3.327813 0.000000 20 C 3.298074 1.481740 2.229647 2.280065 0.000000 21 O 3.270016 2.331124 3.304420 1.388855 1.401735 22 O 2.778321 3.482473 4.453657 1.190875 3.414448 23 O 4.454569 2.436828 2.838453 3.420214 1.203141 21 22 23 21 O 0.000000 22 O 2.268961 0.000000 23 O 2.280880 4.494819 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 0.695583 -0.277416 -1.559833 2 6 0 1.391539 1.032110 -1.115272 3 6 0 1.932603 0.941684 0.298460 4 6 0 2.456827 -0.208575 0.769858 5 6 0 1.955555 -1.422649 0.298582 6 1 0 2.175359 1.876412 0.768492 7 1 0 2.235861 1.221925 -1.771032 8 1 0 0.751918 1.899956 -1.167610 9 1 0 -0.337601 -0.111831 -1.809046 10 1 0 1.176278 -0.630375 -2.465514 11 1 0 3.101347 -0.200277 1.627770 12 1 0 2.247563 -2.335084 0.782569 13 6 0 0.860338 -1.413241 -0.543254 14 1 0 0.424961 -2.351350 -0.836628 15 6 0 -0.544174 -0.791245 1.011407 16 1 0 -0.398544 -1.567552 1.725707 17 6 0 -0.287183 0.546462 1.220789 18 1 0 0.192811 1.014285 2.044273 19 6 0 -1.751574 -0.890830 0.130052 20 6 0 -1.165488 1.306031 0.300358 21 8 0 -2.026052 0.392637 -0.324143 22 8 0 -2.391127 -1.842786 -0.190781 23 8 0 -1.187083 2.481386 0.044191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338574 0.8697145 0.6668075 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8576602444 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.007368 0.006359 0.003657 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.598380055 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0021 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 -0.001697004 0.001524902 0.005259000 2 6 0.000816356 0.006366093 -0.006228011 3 6 0.007481065 -0.005590582 -0.008668385 4 6 0.000148361 0.006785320 0.001077069 5 6 -0.011501229 -0.011092307 0.004562665 6 1 -0.000017551 0.000181842 0.000112529 7 1 0.000053651 0.001797311 -0.000453242 8 1 -0.000085644 -0.006116121 0.003439981 9 1 -0.001096557 -0.000424406 0.000065183 10 1 -0.000408110 -0.000273822 0.000004122 11 1 -0.000220901 0.000186316 0.000362862 12 1 0.000625840 -0.001113598 0.000774969 13 6 0.013973417 0.004783273 0.008988842 14 1 -0.003511734 0.000861699 -0.001633446 15 6 -0.007114932 0.002672419 -0.017434806 16 1 0.005937975 -0.000273218 0.004173215 17 6 -0.005271751 -0.010485844 0.008970440 18 1 -0.002325237 -0.000548507 0.000209123 19 6 0.003811095 0.000772056 0.004308285 20 6 0.008725773 0.004412587 -0.019252756 21 8 0.001498191 0.003436408 -0.001528648 22 8 0.000274985 0.000540260 -0.002083586 23 8 -0.010096058 0.001597919 0.014974596 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252756 RMS 0.005968860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017068130 RMS 0.003019233 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.36388 -0.00915 0.00664 0.01382 0.01757 Eigenvalues --- 0.02066 0.02258 0.02644 0.02945 0.03287 Eigenvalues --- 0.03835 0.04277 0.04403 0.04630 0.04646 Eigenvalues --- 0.05007 0.05432 0.05726 0.06073 0.06379 Eigenvalues --- 0.06820 0.07158 0.07503 0.09088 0.09534 Eigenvalues --- 0.10092 0.11003 0.11645 0.11793 0.11912 Eigenvalues --- 0.13170 0.15514 0.16237 0.18826 0.19030 Eigenvalues --- 0.20267 0.22383 0.22705 0.23072 0.24161 Eigenvalues --- 0.26892 0.28093 0.29867 0.30655 0.33398 Eigenvalues --- 0.34572 0.34612 0.38460 0.39220 0.40091 Eigenvalues --- 0.40446 0.40601 0.40647 0.40746 0.40814 Eigenvalues --- 0.41017 0.41066 0.44743 0.51854 0.62149 Eigenvalues --- 0.65867 0.71887 0.82277 Eigenvectors required to have negative eigenvalues: D45 D59 R15 A44 D50 1 0.26561 0.25954 -0.24978 -0.22141 -0.20091 R8 A23 D29 D64 R19 1 0.17832 -0.17780 0.17653 -0.17460 0.16692 RFO step: Lambda0=2.811892094D-04 Lambda=-1.40890504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.03738240 RMS(Int)= 0.00137861 Iteration 2 RMS(Cart)= 0.00196468 RMS(Int)= 0.00046225 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00046224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00494 0.00000 0.02161 0.02137 2.94700 R2 2.03266 0.00259 0.00000 0.00306 0.00315 2.03581 R3 2.04920 -0.00013 0.00000 0.00025 0.00025 2.04946 R4 2.89731 -0.00030 0.00000 -0.00779 -0.00777 2.88954 R5 2.86564 -0.00244 0.00000 -0.00438 -0.00448 2.86117 R6 2.05184 -0.00029 0.00000 -0.00112 -0.00112 2.05071 R7 2.03969 0.00229 0.00000 0.00379 0.00357 2.04326 R8 2.54947 0.00970 0.00000 0.02956 0.02956 2.57902 R9 2.02965 -0.00001 0.00000 -0.00036 -0.00036 2.02930 R10 2.63707 0.00951 0.00000 0.01008 0.01018 2.64724 R11 2.02782 0.00015 0.00000 0.00025 0.00025 2.02807 R12 2.02831 -0.00010 0.00000 0.00009 0.00009 2.02840 R13 2.61047 -0.01054 0.00000 -0.02799 -0.02789 2.58258 R14 4.45841 0.00464 0.00000 0.09878 0.09900 4.55741 R15 5.05137 0.00688 0.00000 0.13024 0.13114 5.18252 R16 6.23349 -0.00279 0.00000 0.21254 0.21151 6.44500 R17 2.03150 -0.00006 0.00000 -0.00028 -0.00028 2.03121 R18 2.01243 0.00022 0.00000 -0.00170 -0.00170 2.01073 R19 2.60436 -0.01168 0.00000 -0.02350 -0.02350 2.58086 R20 2.83113 -0.00361 0.00000 -0.02035 -0.02049 2.81064 R21 2.00648 -0.00093 0.00000 -0.00001 -0.00001 2.00647 R22 2.80008 -0.00673 0.00000 -0.02307 -0.02292 2.77716 R23 2.62456 -0.00066 0.00000 -0.00307 -0.00316 2.62140 R24 2.25043 -0.00184 0.00000 -0.00018 -0.00018 2.25025 R25 2.64890 -0.00366 0.00000 -0.00105 -0.00097 2.64793 R26 2.27361 -0.01707 0.00000 -0.01755 -0.01685 2.25676 A1 1.94777 -0.00363 0.00000 -0.00977 -0.01059 1.93718 A2 1.89217 0.00142 0.00000 -0.00006 0.00044 1.89262 A3 1.96918 0.00294 0.00000 0.01206 0.01183 1.98101 A4 1.85708 0.00024 0.00000 0.00080 0.00060 1.85768 A5 1.95076 0.00182 0.00000 0.00459 0.00553 1.95629 A6 1.83901 -0.00286 0.00000 -0.00831 -0.00848 1.83053 A7 1.95806 -0.00100 0.00000 -0.00196 -0.00156 1.95650 A8 1.90076 0.00073 0.00000 0.00659 0.00669 1.90745 A9 1.98208 -0.00224 0.00000 -0.02375 -0.02455 1.95752 A10 1.87132 -0.00090 0.00000 -0.00853 -0.00876 1.86256 A11 1.88030 0.00304 0.00000 0.02653 0.02652 1.90682 A12 1.86603 0.00047 0.00000 0.00183 0.00246 1.86849 A13 2.11207 -0.00219 0.00000 -0.01757 -0.01769 2.09439 A14 2.02276 0.00113 0.00000 0.02833 0.02830 2.05106 A15 2.09586 0.00154 0.00000 -0.01225 -0.01210 2.08376 A16 2.07623 -0.00013 0.00000 0.01449 0.01434 2.09057 A17 2.10150 0.00045 0.00000 -0.00462 -0.00465 2.09685 A18 2.08574 -0.00037 0.00000 -0.00582 -0.00589 2.07985 A19 2.08240 0.00086 0.00000 0.00003 -0.00004 2.08236 A20 2.07679 0.00027 0.00000 0.00143 0.00138 2.07817 A21 2.09010 -0.00089 0.00000 0.00218 0.00216 2.09227 A22 2.29198 0.00192 0.00000 -0.00213 -0.00513 2.28685 A23 1.76839 0.00466 0.00000 -0.01093 -0.01108 1.75731 A24 1.81133 0.00496 0.00000 -0.01430 -0.01437 1.79695 A25 2.08783 0.00108 0.00000 0.00300 0.00283 2.09067 A26 2.00646 0.00035 0.00000 0.00491 0.00454 2.01099 A27 2.07311 -0.00034 0.00000 0.00983 0.00967 2.08278 A28 2.18973 0.00113 0.00000 0.00508 0.00474 2.19447 A29 2.04468 0.00102 0.00000 0.01591 0.01579 2.06047 A30 1.87987 0.00023 0.00000 0.00039 0.00013 1.88000 A31 2.25209 -0.00219 0.00000 -0.02043 -0.02056 2.23152 A32 1.86781 0.00384 0.00000 0.01839 0.01865 1.88646 A33 2.12218 -0.00141 0.00000 0.00165 0.00152 2.12370 A34 1.86527 -0.00175 0.00000 -0.00425 -0.00439 1.86088 A35 2.27108 0.00185 0.00000 0.00631 0.00638 2.27746 A36 2.14656 -0.00009 0.00000 -0.00205 -0.00198 2.14458 A37 1.60551 -0.00043 0.00000 -0.02638 -0.02634 1.57916 A38 1.03902 -0.00213 0.00000 -0.05451 -0.05447 0.98455 A39 1.88244 -0.00187 0.00000 -0.01519 -0.01567 1.86678 A40 2.27009 0.00295 0.00000 0.01289 0.01226 2.28235 A41 2.13021 -0.00106 0.00000 0.00227 0.00338 2.13359 A42 1.91255 -0.00028 0.00000 0.00606 0.00621 1.91877 A43 0.80382 -0.00054 0.00000 -0.04254 -0.04231 0.76151 A44 1.42413 0.00043 0.00000 -0.04689 -0.04829 1.37584 D1 2.09227 0.00130 0.00000 -0.00054 -0.00005 2.09222 D2 -2.12219 0.00005 0.00000 -0.00804 -0.00754 -2.12973 D3 -0.04513 -0.00027 0.00000 -0.01623 -0.01535 -0.06048 D4 -2.15122 0.00038 0.00000 -0.00520 -0.00508 -2.15629 D5 -0.08249 -0.00088 0.00000 -0.01270 -0.01257 -0.09505 D6 1.99457 -0.00120 0.00000 -0.02090 -0.02038 1.97419 D7 -0.12130 -0.00055 0.00000 -0.00848 -0.00837 -0.12967 D8 1.94743 -0.00180 0.00000 -0.01598 -0.01586 1.93157 D9 -2.25870 -0.00212 0.00000 -0.02418 -0.02367 -2.28236 D10 -0.84033 0.00234 0.00000 0.01633 0.01667 -0.82365 D11 -0.48656 -0.00011 0.00000 -0.00832 -0.00735 -0.49391 D12 -2.90119 0.00247 0.00000 0.02125 0.02150 -2.87969 D13 -2.54742 0.00002 0.00000 -0.00341 -0.00252 -2.54994 D14 1.38322 0.00482 0.00000 0.02836 0.02846 1.41168 D15 1.73699 0.00237 0.00000 0.00370 0.00444 1.74143 D16 -0.46152 -0.00031 0.00000 0.01396 0.01384 -0.44768 D17 -3.09901 -0.00241 0.00000 -0.02458 -0.02472 -3.12373 D18 -2.67350 0.00073 0.00000 0.01362 0.01393 -2.65957 D19 0.97220 -0.00137 0.00000 -0.02491 -0.02463 0.94757 D20 1.59981 0.00119 0.00000 0.01516 0.01537 1.61518 D21 -1.03768 -0.00091 0.00000 -0.02337 -0.02319 -1.06087 D22 0.63105 -0.00232 0.00000 -0.01331 -0.01306 0.61799 D23 -2.85275 -0.00046 0.00000 -0.02000 -0.01981 -2.87256 D24 -1.45498 -0.00205 0.00000 -0.01477 -0.01474 -1.46972 D25 1.34440 -0.00020 0.00000 -0.02146 -0.02149 1.32291 D26 2.82515 -0.00364 0.00000 -0.02563 -0.02620 2.79895 D27 -0.65865 -0.00178 0.00000 -0.03232 -0.03296 -0.69160 D28 1.15592 -0.00012 0.00000 0.11861 0.11856 1.27449 D29 -1.02387 0.00043 0.00000 0.11760 0.11800 -0.90588 D30 -3.03042 -0.00024 0.00000 0.11371 0.11384 -2.91658 D31 -0.54667 0.00067 0.00000 0.00637 0.00620 -0.54047 D32 2.80797 0.00101 0.00000 -0.01451 -0.01453 2.79344 D33 2.95129 -0.00114 0.00000 0.00560 0.00531 2.95659 D34 0.02274 -0.00080 0.00000 -0.01528 -0.01543 0.00731 D35 -2.96457 -0.00020 0.00000 -0.00628 -0.00611 -2.97068 D36 -0.10026 0.00062 0.00000 0.00862 0.00863 -0.09164 D37 -0.03406 -0.00044 0.00000 0.01453 0.01454 -0.01952 D38 2.83024 0.00038 0.00000 0.02944 0.02928 2.85951 D39 0.61378 -0.00158 0.00000 -0.01948 -0.01927 0.59451 D40 -3.05098 0.00082 0.00000 0.01901 0.01930 -3.03167 D41 -2.80635 -0.00047 0.00000 -0.00486 -0.00480 -2.81115 D42 -0.18792 0.00193 0.00000 0.03363 0.03377 -0.15415 D43 -0.98433 -0.00146 0.00000 -0.08886 -0.08859 -1.07293 D44 -0.29928 0.00016 0.00000 -0.12611 -0.12508 -0.42436 D45 -0.61746 -0.00122 0.00000 -0.03103 -0.03068 -0.64814 D46 -2.53043 0.00035 0.00000 -0.03876 -0.04032 -2.57075 D47 0.68159 0.00030 0.00000 0.03569 0.03561 0.71721 D48 0.14283 -0.00302 0.00000 -0.01283 -0.01279 0.13004 D49 -2.69249 -0.00388 0.00000 -0.01326 -0.01308 -2.70557 D50 2.66738 0.00115 0.00000 0.02726 0.02725 2.69463 D51 -0.16795 0.00029 0.00000 0.02684 0.02696 -0.14099 D52 2.75168 0.00251 0.00000 0.00641 0.00668 2.75835 D53 -0.41492 0.00304 0.00000 0.00709 0.00719 -0.40773 D54 0.16828 -0.00134 0.00000 -0.02605 -0.02587 0.14242 D55 -2.99831 -0.00080 0.00000 -0.02536 -0.02536 -3.02366 D56 -0.90917 0.00252 0.00000 0.04316 0.04293 -0.86624 D57 0.11260 0.00039 0.00000 -0.02177 -0.02169 0.09090 D58 -2.99699 -0.00013 0.00000 -0.02038 -0.02047 -3.01746 D59 2.51095 0.00200 0.00000 0.04780 0.04765 2.55860 D60 -2.75047 -0.00013 0.00000 -0.01713 -0.01698 -2.76745 D61 0.42313 -0.00065 0.00000 -0.01574 -0.01575 0.40738 D62 -0.09612 0.00152 0.00000 0.01122 0.01118 -0.08495 D63 3.06826 0.00100 0.00000 0.01045 0.01056 3.07882 D64 1.41828 -0.00110 0.00000 -0.03896 -0.03929 1.37898 D65 -0.00477 -0.00090 0.00000 0.00629 0.00617 0.00140 D66 3.10793 -0.00034 0.00000 0.00531 0.00531 3.11324 D67 1.30295 0.00265 0.00000 0.07423 0.07446 1.37741 D68 -1.80269 0.00207 0.00000 0.07602 0.07610 -1.72660 Item Value Threshold Converged? Maximum Force 0.017068 0.000450 NO RMS Force 0.003019 0.000300 NO Maximum Displacement 0.210097 0.001800 NO RMS Displacement 0.038533 0.001200 NO Predicted change in Energy=-5.204519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276537 -1.403311 0.522188 2 6 0 -2.541370 -0.731841 -0.678083 3 6 0 -2.737348 0.769348 -0.698393 4 6 0 -2.806681 1.464383 0.474079 5 6 0 -3.337043 0.850843 1.616313 6 1 0 -2.493098 1.289356 -1.605645 7 1 0 -1.474090 -0.906106 -0.587617 8 1 0 -2.850701 -1.144663 -1.628338 9 1 0 -4.005463 -2.117755 0.177480 10 1 0 -2.549091 -1.961976 1.100904 11 1 0 -2.624933 2.522029 0.485122 12 1 0 -3.535318 1.445122 2.487905 13 6 0 -3.876208 -0.400296 1.508308 14 1 0 -4.374991 -0.833733 2.356065 15 6 0 -5.601375 0.270239 0.310854 16 1 0 -5.991207 0.972437 1.008791 17 6 0 -5.152352 0.560093 -0.945963 18 1 0 -5.016697 1.517378 -1.384792 19 6 0 -6.205912 -1.088172 0.273410 20 6 0 -5.272953 -0.654237 -1.764871 21 8 0 -5.916372 -1.617021 -0.975894 22 8 0 -6.808415 -1.689544 1.106055 23 8 0 -4.898977 -0.886533 -2.874986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559485 0.000000 3 C 2.549704 1.514064 0.000000 4 C 2.906329 2.494247 1.364761 0.000000 5 C 2.506389 2.898662 2.392518 1.400862 0.000000 6 H 3.520214 2.224396 1.073858 2.110503 3.359398 7 H 2.174327 1.085191 2.101247 2.919283 3.378576 8 H 2.207487 1.081245 2.130982 3.351002 3.840096 9 H 1.077305 2.190048 3.272710 3.789031 3.365947 10 H 1.084525 2.162889 3.276132 3.492735 2.966221 11 H 3.979229 3.456545 2.117838 1.073206 2.139990 12 H 3.470530 3.968700 3.353493 2.141676 1.073383 13 C 1.529077 2.583025 2.744922 2.385486 1.366643 14 H 2.212267 3.546633 3.818568 3.358989 2.112432 15 C 2.872334 3.368351 3.077391 3.043507 2.677409 16 H 3.640110 4.201367 3.680125 3.266364 2.725519 17 C 3.086925 2.925420 2.436662 2.887289 3.153592 18 H 3.898097 3.418430 2.495220 2.888318 3.503161 19 C 2.956762 3.802785 4.052865 4.255652 3.713970 20 C 3.126888 2.940863 3.097299 3.947650 4.176771 21 O 3.042803 3.501838 3.984715 4.611686 4.411670 22 O 3.591239 4.723137 5.086823 5.134250 4.331784 23 O 3.800022 3.226239 3.485991 4.595731 5.062596 6 7 8 9 10 6 H 0.000000 7 H 2.625797 0.000000 8 H 2.460252 1.742144 0.000000 9 H 4.132212 2.908834 2.354010 0.000000 10 H 4.230804 2.263094 2.864914 1.731473 0.000000 11 H 2.430673 3.771912 4.238197 4.850578 4.526725 12 H 4.227012 4.385860 4.911124 4.272375 3.808507 13 C 3.803237 3.227835 3.382942 2.176574 2.089512 14 H 4.872800 4.133490 4.277337 2.555680 2.486417 15 C 3.791168 4.384691 3.650839 2.875281 3.863081 16 H 4.378639 5.146046 4.615121 3.766105 4.524094 17 C 2.835249 3.975898 2.944389 3.122234 4.162627 18 H 2.543486 4.365641 3.440540 4.083807 4.936969 19 C 4.792543 4.812967 3.857108 2.431300 3.849755 20 C 3.395658 3.985062 2.475169 2.742470 4.164405 21 O 4.534580 4.515532 3.169723 2.287483 3.971229 22 O 5.903315 5.651312 4.841210 2.983649 4.268031 23 O 3.483384 4.118530 2.411679 3.410546 4.741966 11 12 13 14 15 11 H 0.000000 12 H 2.449422 0.000000 13 C 3.339548 2.116928 0.000000 14 H 4.221881 2.432204 1.074870 0.000000 15 C 3.736327 3.223118 2.204476 2.627862 0.000000 16 H 3.742629 2.905615 2.570435 2.773004 1.064033 17 C 3.505003 3.897374 2.928197 3.667483 1.365733 18 H 3.197880 4.146985 3.653521 4.464698 2.184587 19 C 5.089380 4.295769 2.725007 2.784683 1.487329 20 C 4.707775 5.051018 3.567784 4.221454 2.295899 21 O 5.486335 5.200388 3.437142 3.753844 2.305796 22 O 5.968621 4.738017 3.228283 2.866442 2.435167 23 O 5.299047 6.004729 4.527223 5.257494 3.461367 16 17 18 19 20 16 H 0.000000 17 C 2.166742 0.000000 18 H 2.641188 1.061776 0.000000 19 C 2.198406 2.305132 3.309495 0.000000 20 C 3.294717 1.469609 2.219468 2.283266 0.000000 21 O 3.263413 2.307476 3.286498 1.387183 1.401223 22 O 2.786293 3.466149 4.438347 1.190780 3.416391 23 O 4.442123 2.424470 2.830781 3.414841 1.194225 21 22 23 21 O 0.000000 22 O 2.266167 0.000000 23 O 2.274919 4.487702 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 0.698036 -0.363181 -1.536577 2 6 0 1.293152 1.033465 -1.179911 3 6 0 1.843182 1.075043 0.230099 4 6 0 2.448208 -0.027873 0.759335 5 6 0 2.034817 -1.306119 0.362336 6 1 0 2.039977 2.040272 0.657623 7 1 0 2.122751 1.250108 -1.845095 8 1 0 0.570865 1.828379 -1.304430 9 1 0 -0.347208 -0.285166 -1.785503 10 1 0 1.198371 -0.732495 -2.425097 11 1 0 3.108831 0.070784 1.599344 12 1 0 2.399708 -2.164821 0.893029 13 6 0 0.957035 -1.427015 -0.469219 14 1 0 0.573269 -2.405322 -0.695019 15 6 0 -0.493576 -0.752917 1.047697 16 1 0 -0.285185 -1.496145 1.780058 17 6 0 -0.335042 0.593787 1.210434 18 1 0 0.112609 1.103169 2.027444 19 6 0 -1.657226 -0.965992 0.146218 20 6 0 -1.247155 1.276051 0.281823 21 8 0 -2.021179 0.283510 -0.333949 22 8 0 -2.211902 -1.969111 -0.176340 23 8 0 -1.359741 2.433070 0.008318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215694 0.8847786 0.6729547 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5662141574 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 0.020314 -0.000887 -0.029840 Ang= 4.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601115732 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0019 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 0.002272525 -0.000331924 0.002863445 2 6 -0.003194704 0.002437409 -0.003801810 3 6 0.005499131 0.005268015 0.011456409 4 6 0.004024222 -0.000096293 -0.012519390 5 6 -0.006249741 -0.002787896 0.001617997 6 1 0.000090990 -0.001633442 -0.000648322 7 1 -0.000125906 0.000026875 0.000231097 8 1 0.001522594 -0.002648897 0.003099112 9 1 0.000719382 0.000366995 0.000970228 10 1 0.000352464 -0.000858308 -0.001180669 11 1 -0.001312904 0.000298378 -0.000468307 12 1 0.000500726 -0.000304909 0.000226155 13 6 0.011812265 -0.002894588 0.004899124 14 1 -0.003541365 0.000614833 -0.002043829 15 6 -0.013835282 0.004171928 -0.009859616 16 1 0.004648927 -0.000196788 0.003171555 17 6 -0.000175191 0.002830202 0.007529651 18 1 -0.000669092 -0.000551836 -0.000507171 19 6 -0.000016468 -0.001548770 0.003487249 20 6 0.003222764 0.001041590 -0.005829459 21 8 -0.000209614 -0.001941860 -0.003537493 22 8 -0.000600214 -0.000021209 -0.000963117 23 8 -0.004735507 -0.001239505 0.001807163 ------------------------------------------------------------------- Cartesian Forces: Max 0.013835282 RMS 0.004137909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012280817 RMS 0.002987078 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.35674 -0.00368 0.00671 0.01427 0.01747 Eigenvalues --- 0.02091 0.02263 0.02634 0.02987 0.03334 Eigenvalues --- 0.03827 0.04259 0.04397 0.04606 0.04668 Eigenvalues --- 0.05022 0.05424 0.05766 0.06017 0.06496 Eigenvalues --- 0.06836 0.07157 0.07510 0.09072 0.09504 Eigenvalues --- 0.10249 0.10824 0.11831 0.11879 0.11887 Eigenvalues --- 0.13246 0.15510 0.16122 0.18818 0.19107 Eigenvalues --- 0.20212 0.22321 0.22694 0.23081 0.24235 Eigenvalues --- 0.27107 0.28215 0.29840 0.30625 0.33341 Eigenvalues --- 0.34453 0.34906 0.38488 0.39228 0.40085 Eigenvalues --- 0.40444 0.40600 0.40645 0.40744 0.40811 Eigenvalues --- 0.41015 0.41059 0.45005 0.51453 0.62091 Eigenvalues --- 0.65852 0.72431 0.81563 Eigenvectors required to have negative eigenvalues: R15 D45 D59 D50 A44 1 0.28323 -0.27879 -0.24596 0.21044 0.20327 D67 R19 A23 D64 R8 1 0.17284 -0.17143 0.17026 0.16848 -0.16753 RFO step: Lambda0=1.947701451D-03 Lambda=-7.83836090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.04061498 RMS(Int)= 0.00193423 Iteration 2 RMS(Cart)= 0.00243842 RMS(Int)= 0.00063788 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00063785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94700 -0.00006 0.00000 -0.00876 -0.00926 2.93774 R2 2.03581 0.00409 0.00000 0.00487 0.00547 2.04128 R3 2.04946 0.00005 0.00000 -0.00013 -0.00013 2.04933 R4 2.88954 -0.00296 0.00000 -0.00308 -0.00303 2.88651 R5 2.86117 -0.00095 0.00000 0.00754 0.00738 2.86855 R6 2.05071 -0.00011 0.00000 0.00012 0.00012 2.05083 R7 2.04326 0.00065 0.00000 -0.00691 -0.00782 2.03544 R8 2.57902 -0.00900 0.00000 -0.02415 -0.02417 2.55486 R9 2.02930 -0.00022 0.00000 0.00011 0.00011 2.02940 R10 2.64724 0.00665 0.00000 0.00720 0.00733 2.65457 R11 2.02807 0.00007 0.00000 -0.00029 -0.00029 2.02777 R12 2.02840 -0.00008 0.00000 0.00003 0.00003 2.02843 R13 2.58258 -0.00062 0.00000 0.00534 0.00549 2.58807 R14 4.55741 0.00438 0.00000 0.09211 0.09188 4.64929 R15 5.18252 0.01022 0.00000 0.14125 0.14182 5.32433 R16 6.44500 -0.00341 0.00000 0.21437 0.21418 6.65918 R17 2.03121 -0.00022 0.00000 -0.00056 -0.00056 2.03065 R18 2.01073 0.00025 0.00000 0.00002 0.00002 2.01075 R19 2.58086 -0.00197 0.00000 0.00054 0.00068 2.58154 R20 2.81064 0.00154 0.00000 0.00487 0.00486 2.81550 R21 2.00647 -0.00037 0.00000 0.00084 0.00084 2.00730 R22 2.77716 0.00391 0.00000 0.03273 0.03289 2.81005 R23 2.62140 0.00104 0.00000 0.01049 0.01028 2.63168 R24 2.25025 -0.00036 0.00000 -0.00108 -0.00108 2.24917 R25 2.64793 0.00004 0.00000 -0.00962 -0.00970 2.63823 R26 2.25676 -0.00127 0.00000 -0.01027 -0.00984 2.24691 A1 1.93718 -0.00257 0.00000 0.00259 0.00129 1.93847 A2 1.89262 0.00050 0.00000 -0.00006 0.00077 1.89339 A3 1.98101 -0.00116 0.00000 -0.01428 -0.01454 1.96646 A4 1.85768 -0.00099 0.00000 -0.00329 -0.00336 1.85432 A5 1.95629 0.00433 0.00000 0.00303 0.00416 1.96045 A6 1.83053 -0.00007 0.00000 0.01314 0.01288 1.84341 A7 1.95650 0.00153 0.00000 0.01043 0.01084 1.96734 A8 1.90745 0.00046 0.00000 -0.00807 -0.00742 1.90003 A9 1.95752 -0.00241 0.00000 -0.01805 -0.02031 1.93721 A10 1.86256 -0.00224 0.00000 -0.00538 -0.00576 1.85680 A11 1.90682 0.00242 0.00000 0.01803 0.01881 1.92563 A12 1.86849 0.00017 0.00000 0.00319 0.00395 1.87244 A13 2.09439 0.00188 0.00000 0.00266 0.00230 2.09669 A14 2.05106 -0.00227 0.00000 -0.03267 -0.03258 2.01849 A15 2.08376 0.00072 0.00000 0.02217 0.02216 2.10592 A16 2.09057 -0.00171 0.00000 -0.01461 -0.01478 2.07579 A17 2.09685 0.00056 0.00000 0.00908 0.00913 2.10598 A18 2.07985 0.00105 0.00000 0.00399 0.00405 2.08390 A19 2.08236 -0.00013 0.00000 0.00004 -0.00005 2.08231 A20 2.07817 0.00055 0.00000 0.00962 0.00955 2.08772 A21 2.09227 -0.00027 0.00000 -0.00492 -0.00497 2.08730 A22 2.28685 0.00536 0.00000 -0.03427 -0.03773 2.24912 A23 1.75731 0.00844 0.00000 -0.02683 -0.02717 1.73014 A24 1.79695 0.00487 0.00000 -0.03606 -0.03653 1.76042 A25 2.09067 0.00038 0.00000 0.00715 0.00692 2.09759 A26 2.01099 0.00021 0.00000 0.00442 0.00417 2.01516 A27 2.08278 0.00071 0.00000 0.00341 0.00327 2.08605 A28 2.19447 0.00065 0.00000 0.01071 0.01058 2.20505 A29 2.06047 -0.00010 0.00000 -0.00442 -0.00506 2.05541 A30 1.88000 0.00126 0.00000 0.01194 0.01197 1.89197 A31 2.23152 -0.00057 0.00000 0.02308 0.02163 2.25315 A32 1.88646 -0.00044 0.00000 -0.01767 -0.01775 1.86870 A33 2.12370 0.00032 0.00000 -0.02295 -0.02334 2.10036 A34 1.86088 -0.00057 0.00000 -0.00061 -0.00058 1.86029 A35 2.27746 0.00108 0.00000 0.00350 0.00349 2.28095 A36 2.14458 -0.00048 0.00000 -0.00295 -0.00296 2.14162 A37 1.57916 0.00325 0.00000 -0.01950 -0.01944 1.55972 A38 0.98455 0.00677 0.00000 -0.00425 -0.00376 0.98078 A39 1.86678 -0.00044 0.00000 0.01069 0.01064 1.87741 A40 2.28235 0.00300 0.00000 -0.01371 -0.01464 2.26771 A41 2.13359 -0.00248 0.00000 0.00399 0.00448 2.13806 A42 1.91877 0.00048 0.00000 -0.00363 -0.00367 1.91510 A43 0.76151 -0.00117 0.00000 -0.04092 -0.04170 0.71981 A44 1.37584 0.00843 0.00000 -0.03777 -0.03985 1.33599 D1 2.09222 0.00348 0.00000 -0.01938 -0.01906 2.07316 D2 -2.12973 0.00193 0.00000 -0.02488 -0.02442 -2.15415 D3 -0.06048 0.00095 0.00000 -0.03739 -0.03654 -0.09701 D4 -2.15629 0.00112 0.00000 -0.02193 -0.02194 -2.17824 D5 -0.09505 -0.00043 0.00000 -0.02743 -0.02730 -0.12236 D6 1.97419 -0.00140 0.00000 -0.03993 -0.03942 1.93478 D7 -0.12967 0.00068 0.00000 -0.01406 -0.01404 -0.14371 D8 1.93157 -0.00086 0.00000 -0.01956 -0.01941 1.91217 D9 -2.28236 -0.00184 0.00000 -0.03206 -0.03152 -2.31388 D10 -0.82365 -0.00114 0.00000 0.02247 0.02310 -0.80056 D11 -0.49391 0.00091 0.00000 0.00005 0.00128 -0.49262 D12 -2.87969 0.00023 0.00000 0.02308 0.02346 -2.85623 D13 -2.54994 0.00228 0.00000 0.00067 0.00165 -2.54829 D14 1.41168 -0.00131 0.00000 0.00779 0.00792 1.41960 D15 1.74143 0.00074 0.00000 -0.01463 -0.01389 1.72754 D16 -0.44768 0.00141 0.00000 0.01955 0.01912 -0.42856 D17 -3.12373 -0.00164 0.00000 -0.01429 -0.01475 -3.13848 D18 -2.65957 0.00224 0.00000 0.02530 0.02588 -2.63368 D19 0.94757 -0.00081 0.00000 -0.00854 -0.00800 0.93958 D20 1.61518 0.00136 0.00000 0.02021 0.02035 1.63553 D21 -1.06087 -0.00170 0.00000 -0.01364 -0.01353 -1.07440 D22 0.61799 -0.00052 0.00000 0.01966 0.02025 0.63824 D23 -2.87256 0.00065 0.00000 -0.00046 0.00049 -2.87206 D24 -1.46972 -0.00054 0.00000 0.02695 0.02680 -1.44292 D25 1.32291 0.00063 0.00000 0.00683 0.00705 1.32996 D26 2.79895 -0.00076 0.00000 0.01708 0.01581 2.81476 D27 -0.69160 0.00041 0.00000 -0.00304 -0.00394 -0.69554 D28 1.27449 -0.00137 0.00000 0.14246 0.14184 1.41633 D29 -0.90588 -0.00343 0.00000 0.12845 0.12854 -0.77733 D30 -2.91658 -0.00211 0.00000 0.12399 0.12355 -2.79303 D31 -0.54047 0.00106 0.00000 -0.01408 -0.01438 -0.55485 D32 2.79344 0.00152 0.00000 -0.00535 -0.00551 2.78793 D33 2.95659 0.00045 0.00000 0.01739 0.01746 2.97405 D34 0.00731 0.00091 0.00000 0.02613 0.02633 0.03364 D35 -2.97068 0.00012 0.00000 -0.00135 -0.00123 -2.97190 D36 -0.09164 0.00070 0.00000 0.01799 0.01808 -0.07356 D37 -0.01952 -0.00039 0.00000 -0.00941 -0.00938 -0.02891 D38 2.85951 0.00019 0.00000 0.00993 0.00993 2.86944 D39 0.59451 -0.00170 0.00000 -0.01591 -0.01572 0.57879 D40 -3.03167 0.00135 0.00000 0.01964 0.01982 -3.01185 D41 -2.81115 -0.00109 0.00000 0.00432 0.00441 -2.80675 D42 -0.15415 0.00195 0.00000 0.03987 0.03994 -0.11421 D43 -1.07293 -0.00170 0.00000 -0.09190 -0.08990 -1.16282 D44 -0.42436 -0.00411 0.00000 -0.13700 -0.13609 -0.56045 D45 -0.64814 -0.01228 0.00000 -0.02395 -0.02450 -0.67264 D46 -2.57075 -0.00787 0.00000 -0.05176 -0.05243 -2.62318 D47 0.71721 -0.00262 0.00000 0.03808 0.03853 0.75574 D48 0.13004 -0.00425 0.00000 -0.08972 -0.09056 0.03948 D49 -2.70557 -0.00187 0.00000 -0.02126 -0.02120 -2.72677 D50 2.69463 -0.00107 0.00000 -0.05926 -0.06022 2.63441 D51 -0.14099 0.00131 0.00000 0.00921 0.00914 -0.13185 D52 2.75835 0.00106 0.00000 0.03435 0.03390 2.79225 D53 -0.40773 0.00262 0.00000 0.03159 0.03141 -0.37632 D54 0.14242 -0.00208 0.00000 0.00136 0.00120 0.14361 D55 -3.02366 -0.00051 0.00000 -0.00140 -0.00130 -3.02496 D56 -0.86624 -0.00857 0.00000 -0.00123 -0.00116 -0.86740 D57 0.09090 -0.00007 0.00000 -0.01510 -0.01502 0.07588 D58 -3.01746 -0.00302 0.00000 -0.04927 -0.04863 -3.06609 D59 2.55860 -0.00619 0.00000 0.05251 0.05154 2.61013 D60 -2.76745 0.00231 0.00000 0.03864 0.03768 -2.72977 D61 0.40738 -0.00064 0.00000 0.00447 0.00407 0.41145 D62 -0.08495 0.00220 0.00000 -0.00933 -0.00917 -0.09412 D63 3.07882 0.00075 0.00000 -0.00694 -0.00703 3.07179 D64 1.37898 0.00615 0.00000 -0.01991 -0.02007 1.35892 D65 0.00140 -0.00131 0.00000 0.01476 0.01465 0.01605 D66 3.11324 0.00146 0.00000 0.04492 0.04475 -3.12519 D67 1.37741 0.00640 0.00000 0.06759 0.06756 1.44497 D68 -1.72660 0.00301 0.00000 0.02892 0.02955 -1.69705 Item Value Threshold Converged? Maximum Force 0.012281 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.186119 0.001800 NO RMS Displacement 0.042146 0.001200 NO Predicted change in Energy=-2.760510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262402 -1.416923 0.556750 2 6 0 -2.554715 -0.748516 -0.655334 3 6 0 -2.771183 0.753101 -0.705616 4 6 0 -2.815759 1.471063 0.439098 5 6 0 -3.326255 0.867618 1.600363 6 1 0 -2.532803 1.226128 -1.639806 7 1 0 -1.484050 -0.900625 -0.564131 8 1 0 -2.864673 -1.202513 -1.581603 9 1 0 -3.996686 -2.137931 0.228417 10 1 0 -2.523126 -1.973024 1.122676 11 1 0 -2.643919 2.530206 0.427838 12 1 0 -3.511602 1.471445 2.468249 13 6 0 -3.846288 -0.397567 1.533053 14 1 0 -4.344004 -0.811788 2.390612 15 6 0 -5.609018 0.254386 0.318988 16 1 0 -5.993230 0.923182 1.051986 17 6 0 -5.131777 0.593419 -0.915314 18 1 0 -5.025470 1.556270 -1.351117 19 6 0 -6.216441 -1.103269 0.231766 20 6 0 -5.255973 -0.611784 -1.777442 21 8 0 -5.902683 -1.598777 -1.031335 22 8 0 -6.833966 -1.730020 1.033293 23 8 0 -4.901110 -0.788043 -2.898497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554586 0.000000 3 C 2.558098 1.517972 0.000000 4 C 2.924687 2.488465 1.351971 0.000000 5 C 2.512435 2.880162 2.374607 1.404739 0.000000 6 H 3.513245 2.206554 1.073914 2.112321 3.355115 7 H 2.164595 1.085255 2.100366 2.899107 3.347452 8 H 2.185569 1.077107 2.144881 3.351661 3.824057 9 H 1.080198 2.188784 3.276025 3.803132 3.371207 10 H 1.084458 2.159106 3.291799 3.523443 2.990393 11 H 3.997370 3.454162 2.111639 1.073052 2.145833 12 H 3.472549 3.949764 3.337313 2.145147 1.073399 13 C 1.527474 2.565223 2.737065 2.398022 1.369547 14 H 2.213392 3.533179 3.809104 3.369770 2.116769 15 C 2.890745 3.359149 3.058077 3.049103 2.688677 16 H 3.630257 4.187231 3.674190 3.282091 2.723336 17 C 3.114965 2.917126 2.375262 2.822876 3.108653 18 H 3.948195 3.449751 2.478621 2.845163 3.474595 19 C 2.988367 3.784315 4.024251 4.270224 3.756412 20 C 3.173488 2.928245 3.030825 3.899480 4.161972 21 O 3.086450 3.474653 3.929849 4.595128 4.432486 22 O 3.616793 4.703914 5.069111 5.171652 4.401514 23 O 3.875511 3.246369 3.423512 4.537818 5.045902 6 7 8 9 10 6 H 0.000000 7 H 2.603850 0.000000 8 H 2.451902 1.741409 0.000000 9 H 4.117050 2.910739 2.330801 0.000000 10 H 4.226816 2.252784 2.832572 1.731552 0.000000 11 H 2.447063 3.754983 4.244971 4.864283 4.558122 12 H 4.230171 4.351208 4.895903 4.275482 3.827795 13 C 3.798508 3.198659 3.363419 2.180266 2.097911 14 H 4.865986 4.113118 4.256710 2.560151 2.504342 15 C 3.774157 4.373707 3.642284 2.886346 3.889730 16 H 4.394550 5.125505 4.608930 3.746313 4.520467 17 C 2.771259 3.957450 2.968008 3.171249 4.188686 18 H 2.530954 4.381477 3.511845 4.147342 4.983703 19 C 4.743213 4.803128 3.812153 2.449050 3.897534 20 C 3.288240 3.972777 2.470958 2.817516 4.210952 21 O 4.439192 4.497779 3.112769 2.347443 4.025076 22 O 5.863810 5.644578 4.782388 2.977309 4.318609 23 O 3.354112 4.139836 2.460299 3.523886 4.819628 11 12 13 14 15 11 H 0.000000 12 H 2.457057 0.000000 13 C 3.352469 2.116556 0.000000 14 H 4.232221 2.431475 1.074573 0.000000 15 C 3.739388 3.240326 2.237457 2.651153 0.000000 16 H 3.766958 2.909445 2.566157 2.742624 1.064045 17 C 3.427045 3.852842 2.937522 3.677545 1.366091 18 H 3.128102 4.109325 3.677824 4.480249 2.196516 19 C 5.099363 4.352834 2.794457 2.872560 1.489898 20 C 4.643080 5.040691 3.604509 4.271343 2.295629 21 O 5.458685 5.233606 3.499680 3.841687 2.311672 22 O 6.006047 4.831830 3.309292 2.980835 2.438974 23 O 5.212504 5.986483 4.572063 5.318422 3.455431 16 17 18 19 20 16 H 0.000000 17 C 2.172812 0.000000 18 H 2.666882 1.062219 0.000000 19 C 2.197518 2.317550 3.316185 0.000000 20 C 3.302322 1.487012 2.221563 2.280565 0.000000 21 O 3.272416 2.326689 3.290302 1.392623 1.396089 22 O 2.783283 3.477482 4.444746 1.190209 3.411853 23 O 4.441546 2.427892 2.811699 3.409987 1.189016 21 22 23 21 O 0.000000 22 O 2.268744 0.000000 23 O 2.268641 4.481319 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 0.727494 -0.445833 -1.547330 2 6 0 1.273672 0.973136 -1.223360 3 6 0 1.789047 1.092239 0.199468 4 6 0 2.429081 0.051768 0.778780 5 6 0 2.062368 -1.256173 0.420865 6 1 0 1.935117 2.093693 0.558695 7 1 0 2.117686 1.181034 -1.873127 8 1 0 0.528474 1.726676 -1.415760 9 1 0 -0.319941 -0.408374 -1.808682 10 1 0 1.245340 -0.821944 -2.422788 11 1 0 3.069202 0.206168 1.626038 12 1 0 2.449907 -2.083388 0.984527 13 6 0 1.012537 -1.454268 -0.436031 14 1 0 0.656330 -2.452124 -0.615218 15 6 0 -0.500973 -0.746430 1.052077 16 1 0 -0.287627 -1.496533 1.775970 17 6 0 -0.308425 0.598062 1.198605 18 1 0 0.106547 1.129822 2.019177 19 6 0 -1.672960 -0.958932 0.157043 20 6 0 -1.235622 1.277160 0.255029 21 8 0 -2.019218 0.291732 -0.348272 22 8 0 -2.245659 -1.956766 -0.147819 23 8 0 -1.354917 2.432609 0.001128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205222 0.8798629 0.6736423 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.9467019268 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012695 0.001392 -0.002395 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602100776 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0019 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 -0.000375830 0.000474691 0.003332184 2 6 -0.001554905 0.000845410 -0.000179797 3 6 0.006772686 -0.005424043 -0.005575011 4 6 0.000637727 0.002248433 0.002669246 5 6 -0.003759934 -0.004956428 0.003574622 6 1 -0.000583246 0.001047960 0.000342566 7 1 -0.000072664 0.000243394 -0.000741625 8 1 0.001814423 -0.000672138 -0.001196079 9 1 0.000936017 0.001929646 0.001471747 10 1 0.000000197 -0.000325222 -0.000158998 11 1 -0.001125199 0.000179313 -0.000065983 12 1 -0.000284728 0.000088321 -0.000191901 13 6 0.010592783 0.000931923 0.003597287 14 1 -0.002652729 0.000788372 -0.001240947 15 6 -0.011713686 0.005554450 -0.006763612 16 1 0.003414990 0.000175525 0.001743692 17 6 -0.004956824 -0.009572241 0.001978349 18 1 -0.000316617 -0.000019082 0.001545837 19 6 0.004969797 -0.000701850 0.002021553 20 6 -0.001753537 0.010092590 0.000270690 21 8 0.000634327 0.000420159 0.000417425 22 8 -0.000744676 0.000591396 -0.000909590 23 8 0.000121627 -0.003940578 -0.005941653 ------------------------------------------------------------------- Cartesian Forces: Max 0.011713686 RMS 0.003560491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011040445 RMS 0.002832926 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.35048 -0.00244 0.00675 0.01438 0.01750 Eigenvalues --- 0.02095 0.02270 0.02650 0.03003 0.03498 Eigenvalues --- 0.03847 0.04288 0.04407 0.04596 0.04776 Eigenvalues --- 0.05173 0.05429 0.05770 0.06053 0.06641 Eigenvalues --- 0.06943 0.07172 0.07683 0.09094 0.09446 Eigenvalues --- 0.10324 0.10634 0.11826 0.11840 0.12020 Eigenvalues --- 0.13229 0.15459 0.16067 0.18812 0.19058 Eigenvalues --- 0.20076 0.22261 0.22677 0.23078 0.24232 Eigenvalues --- 0.27270 0.28474 0.29884 0.30590 0.33255 Eigenvalues --- 0.34317 0.34970 0.38716 0.39236 0.40122 Eigenvalues --- 0.40465 0.40601 0.40646 0.40745 0.40811 Eigenvalues --- 0.41020 0.41079 0.44994 0.51324 0.62052 Eigenvalues --- 0.65839 0.72202 0.80964 Eigenvectors required to have negative eigenvalues: R15 D45 D59 D50 A44 1 -0.30126 0.28441 0.24026 -0.20852 -0.19499 D67 R8 R19 D64 D68 1 -0.17987 0.17520 0.17135 -0.17067 -0.16763 RFO step: Lambda0=1.545040150D-03 Lambda=-5.43244309D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.03975864 RMS(Int)= 0.00209763 Iteration 2 RMS(Cart)= 0.00288027 RMS(Int)= 0.00072711 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00072710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93774 0.00235 0.00000 0.00218 0.00223 2.93998 R2 2.04128 0.00179 0.00000 -0.01192 -0.01199 2.02929 R3 2.04933 0.00008 0.00000 -0.00073 -0.00073 2.04860 R4 2.88651 -0.00201 0.00000 -0.00629 -0.00619 2.88032 R5 2.86855 -0.00300 0.00000 -0.00298 -0.00310 2.86545 R6 2.05083 -0.00017 0.00000 -0.00148 -0.00148 2.04935 R7 2.03544 0.00314 0.00000 0.00217 0.00221 2.03765 R8 2.55486 0.00582 0.00000 0.03646 0.03625 2.59111 R9 2.02940 0.00003 0.00000 -0.00085 -0.00085 2.02856 R10 2.65457 0.00311 0.00000 -0.00274 -0.00268 2.65189 R11 2.02777 0.00000 0.00000 -0.00001 -0.00001 2.02777 R12 2.02843 -0.00006 0.00000 -0.00049 -0.00049 2.02794 R13 2.58807 -0.00511 0.00000 -0.01611 -0.01583 2.57224 R14 4.64929 0.00421 0.00000 0.07134 0.07221 4.72150 R15 5.32433 0.00789 0.00000 0.10163 0.10234 5.42667 R16 6.65918 -0.00076 0.00000 0.22265 0.22116 6.88034 R17 2.03065 -0.00007 0.00000 -0.00021 -0.00021 2.03044 R18 2.01075 0.00008 0.00000 -0.00225 -0.00225 2.00851 R19 2.58154 -0.00392 0.00000 0.00743 0.00752 2.58905 R20 2.81550 -0.00195 0.00000 -0.01408 -0.01428 2.80122 R21 2.00730 -0.00068 0.00000 0.00114 0.00114 2.00844 R22 2.81005 -0.00421 0.00000 -0.01593 -0.01576 2.79429 R23 2.63168 0.00026 0.00000 0.01310 0.01301 2.64468 R24 2.24917 -0.00054 0.00000 0.00120 0.00120 2.25037 R25 2.63823 0.00005 0.00000 -0.00754 -0.00749 2.63073 R26 2.24691 0.00572 0.00000 0.02525 0.02610 2.27301 A1 1.93847 -0.00394 0.00000 -0.02008 -0.02123 1.91724 A2 1.89339 0.00123 0.00000 0.00902 0.00983 1.90323 A3 1.96646 0.00177 0.00000 0.00829 0.00756 1.97402 A4 1.85432 -0.00060 0.00000 0.01192 0.01165 1.86597 A5 1.96045 0.00385 0.00000 -0.01394 -0.01246 1.94799 A6 1.84341 -0.00242 0.00000 0.00768 0.00723 1.85064 A7 1.96734 -0.00092 0.00000 -0.00827 -0.00776 1.95958 A8 1.90003 0.00125 0.00000 0.01128 0.01109 1.91112 A9 1.93721 -0.00096 0.00000 -0.01945 -0.01979 1.91742 A10 1.85680 -0.00133 0.00000 0.00085 0.00079 1.85758 A11 1.92563 0.00247 0.00000 0.01113 0.01024 1.93587 A12 1.87244 -0.00051 0.00000 0.00624 0.00715 1.87959 A13 2.09669 -0.00131 0.00000 -0.02270 -0.02294 2.07375 A14 2.01849 0.00178 0.00000 0.03160 0.03111 2.04959 A15 2.10592 -0.00013 0.00000 -0.02045 -0.02024 2.08568 A16 2.07579 0.00067 0.00000 0.00930 0.00885 2.08464 A17 2.10598 -0.00021 0.00000 -0.00777 -0.00760 2.09839 A18 2.08390 -0.00061 0.00000 -0.00442 -0.00434 2.07956 A19 2.08231 0.00038 0.00000 0.00300 0.00293 2.08524 A20 2.08772 -0.00095 0.00000 -0.01125 -0.01122 2.07650 A21 2.08730 0.00046 0.00000 0.00876 0.00875 2.09605 A22 2.24912 0.00660 0.00000 -0.00362 -0.00704 2.24207 A23 1.73014 0.00986 0.00000 0.01297 0.01249 1.74263 A24 1.76042 0.00699 0.00000 -0.00451 -0.00460 1.75582 A25 2.09759 0.00104 0.00000 0.00168 0.00167 2.09925 A26 2.01516 0.00027 0.00000 0.00245 0.00213 2.01730 A27 2.08605 -0.00067 0.00000 0.00775 0.00761 2.09365 A28 2.20505 0.00084 0.00000 -0.00850 -0.00916 2.19589 A29 2.05541 0.00178 0.00000 0.03769 0.03803 2.09344 A30 1.89197 -0.00114 0.00000 -0.01248 -0.01245 1.87952 A31 2.25315 -0.00388 0.00000 -0.06519 -0.06515 2.18800 A32 1.86870 0.00375 0.00000 0.01822 0.01781 1.88651 A33 2.10036 -0.00018 0.00000 0.02194 0.01992 2.12028 A34 1.86029 -0.00026 0.00000 0.00509 0.00482 1.86511 A35 2.28095 0.00042 0.00000 0.00363 0.00368 2.28463 A36 2.14162 -0.00009 0.00000 -0.00824 -0.00820 2.13343 A37 1.55972 0.00452 0.00000 -0.03583 -0.03456 1.52517 A38 0.98078 0.00304 0.00000 -0.04000 -0.03940 0.94139 A39 1.87741 -0.00230 0.00000 -0.00693 -0.00738 1.87003 A40 2.26771 0.00257 0.00000 -0.01320 -0.01392 2.25379 A41 2.13806 -0.00027 0.00000 0.02013 0.02130 2.15936 A42 1.91510 0.00037 0.00000 0.00053 0.00064 1.91573 A43 0.71981 -0.00095 0.00000 -0.04912 -0.04903 0.67078 A44 1.33599 0.00718 0.00000 -0.05690 -0.05892 1.27707 D1 2.07316 0.00292 0.00000 -0.04342 -0.04270 2.03045 D2 -2.15415 0.00152 0.00000 -0.04002 -0.03925 -2.19340 D3 -0.09701 0.00110 0.00000 -0.03692 -0.03550 -0.13252 D4 -2.17824 0.00071 0.00000 -0.03494 -0.03489 -2.21312 D5 -0.12236 -0.00069 0.00000 -0.03154 -0.03143 -0.15378 D6 1.93478 -0.00112 0.00000 -0.02844 -0.02768 1.90709 D7 -0.14371 -0.00046 0.00000 -0.01493 -0.01502 -0.15873 D8 1.91217 -0.00186 0.00000 -0.01153 -0.01156 1.90060 D9 -2.31388 -0.00229 0.00000 -0.00844 -0.00782 -2.32170 D10 -0.80056 -0.00109 0.00000 0.04157 0.04261 -0.75795 D11 -0.49262 0.00179 0.00000 0.02526 0.02598 -0.46664 D12 -2.85623 -0.00011 0.00000 0.03444 0.03547 -2.82076 D13 -2.54829 0.00277 0.00000 0.01814 0.01884 -2.52945 D14 1.41960 0.00116 0.00000 0.02538 0.02645 1.44605 D15 1.72754 0.00404 0.00000 0.00908 0.00982 1.73736 D16 -0.42856 -0.00047 0.00000 -0.01288 -0.01331 -0.44187 D17 -3.13848 -0.00185 0.00000 -0.04349 -0.04380 3.10091 D18 -2.63368 0.00028 0.00000 0.01904 0.01928 -2.61440 D19 0.93958 -0.00110 0.00000 -0.01156 -0.01120 0.92837 D20 1.63553 0.00047 0.00000 0.00734 0.00750 1.64303 D21 -1.07440 -0.00091 0.00000 -0.02327 -0.02298 -1.09738 D22 0.63824 -0.00117 0.00000 0.02579 0.02576 0.66400 D23 -2.87206 -0.00018 0.00000 -0.01102 -0.01127 -2.88334 D24 -1.44292 -0.00132 0.00000 0.01615 0.01613 -1.42679 D25 1.32996 -0.00032 0.00000 -0.02066 -0.02091 1.30905 D26 2.81476 -0.00123 0.00000 0.00265 0.00191 2.81667 D27 -0.69554 -0.00024 0.00000 -0.03416 -0.03513 -0.73067 D28 1.41633 -0.00300 0.00000 0.13462 0.13499 1.55132 D29 -0.77733 -0.00292 0.00000 0.15137 0.15193 -0.62540 D30 -2.79303 -0.00235 0.00000 0.14107 0.14147 -2.65156 D31 -0.55485 0.00029 0.00000 -0.03036 -0.03053 -0.58537 D32 2.78793 0.00122 0.00000 -0.01346 -0.01325 2.77468 D33 2.97405 -0.00113 0.00000 -0.00264 -0.00358 2.97048 D34 0.03364 -0.00020 0.00000 0.01427 0.01370 0.04734 D35 -2.97190 0.00064 0.00000 0.00744 0.00775 -2.96415 D36 -0.07356 0.00022 0.00000 0.01104 0.01113 -0.06243 D37 -0.02891 -0.00023 0.00000 -0.00967 -0.00975 -0.03865 D38 2.86944 -0.00066 0.00000 -0.00607 -0.00637 2.86307 D39 0.57879 -0.00056 0.00000 0.01113 0.01152 0.59032 D40 -3.01185 0.00113 0.00000 0.04160 0.04192 -2.96994 D41 -2.80675 -0.00100 0.00000 0.01393 0.01408 -2.79266 D42 -0.11421 0.00069 0.00000 0.04439 0.04447 -0.06973 D43 -1.16282 0.00017 0.00000 -0.08194 -0.08103 -1.24385 D44 -0.56045 -0.00196 0.00000 -0.14511 -0.14356 -0.70400 D45 -0.67264 -0.01104 0.00000 -0.04437 -0.04508 -0.71772 D46 -2.62318 -0.00407 0.00000 -0.07297 -0.07500 -2.69817 D47 0.75574 -0.00310 0.00000 0.01868 0.01915 0.77489 D48 0.03948 -0.00219 0.00000 -0.07080 -0.06913 -0.02965 D49 -2.72677 -0.00157 0.00000 -0.00599 -0.00627 -2.73304 D50 2.63441 0.00109 0.00000 -0.02708 -0.02520 2.60921 D51 -0.13185 0.00171 0.00000 0.03773 0.03766 -0.09418 D52 2.79225 -0.00030 0.00000 0.00197 0.00302 2.79527 D53 -0.37632 0.00247 0.00000 0.02264 0.02315 -0.35317 D54 0.14361 -0.00302 0.00000 -0.02262 -0.02215 0.12146 D55 -3.02496 -0.00025 0.00000 -0.00195 -0.00202 -3.02698 D56 -0.86740 -0.00577 0.00000 0.01420 0.01346 -0.85395 D57 0.07588 -0.00013 0.00000 -0.04148 -0.04158 0.03430 D58 -3.06609 -0.00089 0.00000 -0.03802 -0.03821 -3.10430 D59 2.61013 -0.00416 0.00000 0.09462 0.09532 2.70545 D60 -2.72977 0.00148 0.00000 0.03893 0.04028 -2.68949 D61 0.41145 0.00073 0.00000 0.04240 0.04364 0.45509 D62 -0.09412 0.00273 0.00000 -0.00625 -0.00638 -0.10050 D63 3.07179 0.00022 0.00000 -0.02508 -0.02458 3.04721 D64 1.35892 0.00746 0.00000 -0.03202 -0.03141 1.32751 D65 0.01605 -0.00161 0.00000 0.02835 0.02831 0.04437 D66 -3.12519 -0.00092 0.00000 0.02521 0.02518 -3.10001 D67 1.44497 0.00683 0.00000 0.06875 0.06806 1.51303 D68 -1.69705 0.00598 0.00000 0.07266 0.07192 -1.62513 Item Value Threshold Converged? Maximum Force 0.011040 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.142681 0.001800 NO RMS Displacement 0.041535 0.001200 NO Predicted change in Energy=-2.086408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258947 -1.413822 0.599743 2 6 0 -2.577161 -0.771174 -0.642266 3 6 0 -2.816172 0.724196 -0.719712 4 6 0 -2.816476 1.454433 0.440815 5 6 0 -3.297718 0.870878 1.622840 6 1 0 -2.599883 1.212016 -1.651151 7 1 0 -1.503261 -0.907194 -0.576579 8 1 0 -2.915313 -1.262113 -1.540771 9 1 0 -4.011475 -2.111154 0.282578 10 1 0 -2.519861 -1.978870 1.156232 11 1 0 -2.645006 2.513324 0.412854 12 1 0 -3.452632 1.484409 2.489564 13 6 0 -3.821868 -0.384319 1.572588 14 1 0 -4.336418 -0.785468 2.426282 15 6 0 -5.615335 0.252600 0.301452 16 1 0 -5.992802 0.927607 1.030525 17 6 0 -5.127307 0.595376 -0.932006 18 1 0 -5.088483 1.581802 -1.325759 19 6 0 -6.175688 -1.115974 0.199709 20 6 0 -5.242317 -0.584783 -1.815449 21 8 0 -5.847869 -1.595254 -1.073649 22 8 0 -6.788614 -1.767936 0.985446 23 8 0 -4.896526 -0.712539 -2.960394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555768 0.000000 3 C 2.551104 1.516329 0.000000 4 C 2.906532 2.486698 1.371156 0.000000 5 C 2.503615 2.888987 2.396028 1.403322 0.000000 6 H 3.520783 2.225175 1.073465 2.117074 3.364872 7 H 2.173209 1.084471 2.098965 2.887371 3.349487 8 H 2.173223 1.078275 2.151601 3.363937 3.834621 9 H 1.073854 2.169825 3.236131 3.763837 3.346381 10 H 1.084070 2.167121 3.303564 3.519571 2.990627 11 H 3.979236 3.450479 2.124378 1.073048 2.141898 12 H 3.465355 3.957583 3.358937 2.145452 1.073140 13 C 1.524200 2.569929 2.737676 2.381750 1.361168 14 H 2.211791 3.537114 3.806246 3.357001 2.113740 15 C 2.901466 3.342038 3.016702 3.049170 2.738555 16 H 3.625166 4.165416 3.632586 3.273278 2.759988 17 C 3.142277 2.907689 2.324438 2.821801 3.154448 18 H 4.003564 3.508618 2.503234 2.880803 3.522285 19 C 2.959075 3.711766 3.939278 4.236678 3.775659 20 C 3.233298 2.917903 2.966521 3.890223 4.209780 21 O 3.087989 3.400401 3.833576 4.558896 4.456022 22 O 3.568293 4.623778 4.989848 5.143751 4.422213 23 O 3.980959 3.279727 3.378274 4.537687 5.105823 6 7 8 9 10 6 H 0.000000 7 H 2.616932 0.000000 8 H 2.496596 1.746289 0.000000 9 H 4.095773 2.911839 2.290642 0.000000 10 H 4.250830 2.276972 2.818502 1.733690 0.000000 11 H 2.440400 3.739318 4.259534 4.823898 4.555006 12 H 4.236378 4.349833 4.906699 4.255721 3.826505 13 C 3.799214 3.204412 3.359370 2.163801 2.100279 14 H 4.861168 4.130226 4.240782 2.541357 2.517363 15 C 3.718345 4.361790 3.602535 2.856581 3.910508 16 H 4.334071 5.109330 4.569176 3.703937 4.530423 17 C 2.699127 3.939259 2.951911 3.169480 4.217377 18 H 2.536879 4.428340 3.585631 4.169487 5.043461 19 C 4.650979 4.741075 3.698739 2.383500 3.876159 20 C 3.199678 3.952125 2.439092 2.871672 4.264521 21 O 4.331707 4.426751 2.988154 2.340481 4.024322 22 O 5.777303 5.578150 4.651891 2.885191 4.277373 23 O 3.269954 4.151471 2.498512 3.640921 4.919222 11 12 13 14 15 11 H 0.000000 12 H 2.454312 0.000000 13 C 3.335614 2.114078 0.000000 14 H 4.218624 2.436683 1.074465 0.000000 15 C 3.734452 3.313981 2.288662 2.688515 0.000000 16 H 3.755496 2.981826 2.593826 2.761588 1.062856 17 C 3.413061 3.911785 2.989476 3.716226 1.370068 18 H 3.140237 4.152371 3.724294 4.499709 2.166141 19 C 5.067835 4.406866 2.821451 2.906851 1.482344 20 C 4.616234 5.100752 3.679219 4.342028 2.306864 21 O 5.417419 5.283746 3.545929 3.897404 2.315068 22 O 5.985527 4.895804 3.325765 3.009073 2.434543 23 O 5.182116 6.050905 4.670176 5.416208 3.476754 16 17 18 19 20 16 H 0.000000 17 C 2.170481 0.000000 18 H 2.607267 1.062819 0.000000 19 C 2.213578 2.304040 3.284367 0.000000 20 C 3.309097 1.478673 2.226556 2.283464 0.000000 21 O 3.288371 2.310440 3.276265 1.399505 1.392125 22 O 2.810925 3.467248 4.410540 1.190847 3.411143 23 O 4.451891 2.424512 2.823629 3.432967 1.202826 21 22 23 21 O 0.000000 22 O 2.270395 0.000000 23 O 2.289988 4.501501 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 0.775437 -0.504711 -1.526216 2 6 0 1.176861 0.975618 -1.265641 3 6 0 1.648553 1.201242 0.157685 4 6 0 2.405550 0.232331 0.764510 5 6 0 2.172167 -1.117349 0.459207 6 1 0 1.713566 2.215848 0.502178 7 1 0 2.006629 1.244479 -1.910060 8 1 0 0.351416 1.626643 -1.505402 9 1 0 -0.271235 -0.563103 -1.759095 10 1 0 1.312508 -0.869325 -2.394444 11 1 0 3.025001 0.478454 1.605424 12 1 0 2.643924 -1.880993 1.047358 13 6 0 1.148083 -1.436285 -0.378832 14 1 0 0.853803 -2.462521 -0.500128 15 6 0 -0.466879 -0.739093 1.085340 16 1 0 -0.196414 -1.437666 1.839334 17 6 0 -0.358161 0.623467 1.178608 18 1 0 -0.011646 1.156002 2.030617 19 6 0 -1.591392 -1.039422 0.167399 20 6 0 -1.317019 1.226681 0.228242 21 8 0 -2.007733 0.180637 -0.377330 22 8 0 -2.106057 -2.073317 -0.122938 23 8 0 -1.509554 2.387343 -0.021930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087240 0.8858774 0.6744789 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6413244371 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.015569 0.001036 -0.031128 Ang= 3.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601752238 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0020 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 0.000278256 0.002378124 0.002148744 2 6 -0.003377717 0.000057777 -0.000827325 3 6 0.005264935 0.006216014 0.010282638 4 6 0.001142543 -0.002657469 -0.010465296 5 6 -0.001781231 0.001801906 -0.000465625 6 1 0.000171614 -0.001475712 -0.000733945 7 1 -0.000167657 -0.000691843 -0.000294664 8 1 0.003974293 0.000637299 -0.001858714 9 1 -0.000312470 -0.003039589 0.001675984 10 1 0.000242988 -0.000374186 -0.000483751 11 1 -0.000536932 0.000224916 -0.000319468 12 1 -0.000839281 0.000473749 -0.000488855 13 6 0.004474381 -0.005905374 0.002511002 14 1 -0.001461352 0.000318323 -0.000795946 15 6 -0.005267932 0.000156999 -0.011865556 16 1 0.001597808 -0.001350581 0.002482311 17 6 -0.004608552 0.003001254 0.012894850 18 1 0.003203033 -0.001152731 -0.002608147 19 6 -0.001618602 -0.001188407 0.005241213 20 6 0.005481226 0.006739298 -0.021000263 21 8 0.001742622 0.000187886 -0.002165725 22 8 0.000717903 -0.000135074 -0.001744080 23 8 -0.008319878 -0.004222577 0.018880615 ------------------------------------------------------------------- Cartesian Forces: Max 0.021000263 RMS 0.005131853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013382654 RMS 0.002456824 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.34623 -0.00571 0.00675 0.01443 0.01748 Eigenvalues --- 0.02103 0.02276 0.02651 0.03023 0.03574 Eigenvalues --- 0.03890 0.04306 0.04432 0.04589 0.04909 Eigenvalues --- 0.05261 0.05468 0.05752 0.06144 0.06760 Eigenvalues --- 0.06989 0.07185 0.08131 0.09115 0.09469 Eigenvalues --- 0.10301 0.10417 0.11749 0.11808 0.12072 Eigenvalues --- 0.13195 0.15443 0.15992 0.18797 0.19081 Eigenvalues --- 0.19950 0.22135 0.22648 0.23085 0.24173 Eigenvalues --- 0.27380 0.28772 0.30154 0.30549 0.33097 Eigenvalues --- 0.34173 0.35009 0.38920 0.39273 0.40169 Eigenvalues --- 0.40509 0.40602 0.40646 0.40745 0.40819 Eigenvalues --- 0.41024 0.41119 0.44927 0.51681 0.61981 Eigenvalues --- 0.65819 0.71935 0.80041 Eigenvectors required to have negative eigenvalues: R15 D45 D59 D50 A44 1 -0.30274 0.29227 0.23719 -0.20650 -0.18551 D67 D64 D68 R19 R8 1 -0.18368 -0.17481 -0.17394 0.17037 0.16954 RFO step: Lambda0=6.583700523D-04 Lambda=-6.91398763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04687690 RMS(Int)= 0.00184552 Iteration 2 RMS(Cart)= 0.00207533 RMS(Int)= 0.00069378 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00069376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93998 0.00160 0.00000 0.01360 0.01303 2.95301 R2 2.02929 0.00392 0.00000 0.02114 0.02227 2.05156 R3 2.04860 0.00011 0.00000 0.00033 0.00033 2.04893 R4 2.88032 -0.00236 0.00000 -0.00683 -0.00676 2.87356 R5 2.86545 -0.00084 0.00000 0.00443 0.00427 2.86971 R6 2.04935 -0.00010 0.00000 0.00042 0.00042 2.04977 R7 2.03765 -0.00026 0.00000 -0.00725 -0.00869 2.02896 R8 2.59111 -0.00967 0.00000 -0.01569 -0.01579 2.57532 R9 2.02856 0.00000 0.00000 0.00073 0.00073 2.02929 R10 2.65189 0.00351 0.00000 -0.00065 -0.00051 2.65138 R11 2.02777 0.00014 0.00000 0.00010 0.00010 2.02787 R12 2.02794 0.00000 0.00000 -0.00052 -0.00052 2.02742 R13 2.57224 0.00373 0.00000 0.02517 0.02540 2.59763 R14 4.72150 0.00163 0.00000 0.07650 0.07569 4.79719 R15 5.42667 0.00862 0.00000 0.15516 0.15585 5.58252 R16 6.88034 -0.00555 0.00000 0.18734 0.18745 7.06779 R17 2.03044 -0.00005 0.00000 -0.00053 -0.00053 2.02992 R18 2.00851 0.00028 0.00000 0.00042 0.00042 2.00892 R19 2.58905 -0.00311 0.00000 -0.00464 -0.00453 2.58453 R20 2.80122 -0.00063 0.00000 -0.01468 -0.01472 2.78650 R21 2.00844 0.00001 0.00000 0.00391 0.00391 2.01235 R22 2.79429 0.00349 0.00000 0.02048 0.02066 2.81495 R23 2.64468 -0.00104 0.00000 -0.00281 -0.00306 2.64162 R24 2.25037 -0.00145 0.00000 -0.00145 -0.00145 2.24893 R25 2.63073 -0.00083 0.00000 -0.00256 -0.00257 2.62816 R26 2.27301 -0.01338 0.00000 -0.03159 -0.03110 2.24191 A1 1.91724 -0.00009 0.00000 0.01091 0.00996 1.92720 A2 1.90323 -0.00073 0.00000 -0.00200 -0.00142 1.90181 A3 1.97402 -0.00134 0.00000 -0.01263 -0.01286 1.96116 A4 1.86597 -0.00042 0.00000 -0.00200 -0.00193 1.86404 A5 1.94799 0.00116 0.00000 -0.00980 -0.00897 1.93902 A6 1.85064 0.00146 0.00000 0.01624 0.01602 1.86667 A7 1.95958 0.00167 0.00000 0.00191 0.00229 1.96187 A8 1.91112 0.00019 0.00000 0.00080 0.00155 1.91267 A9 1.91742 -0.00103 0.00000 -0.01309 -0.01552 1.90189 A10 1.85758 -0.00140 0.00000 -0.00956 -0.00997 1.84761 A11 1.93587 0.00024 0.00000 0.02072 0.02174 1.95761 A12 1.87959 0.00027 0.00000 -0.00083 -0.00004 1.87956 A13 2.07375 0.00205 0.00000 0.00024 -0.00024 2.07351 A14 2.04959 -0.00222 0.00000 -0.01683 -0.01688 2.03272 A15 2.08568 0.00060 0.00000 0.00474 0.00479 2.09047 A16 2.08464 -0.00082 0.00000 -0.00701 -0.00733 2.07731 A17 2.09839 0.00003 0.00000 0.00088 0.00102 2.09941 A18 2.07956 0.00075 0.00000 0.00430 0.00440 2.08396 A19 2.08524 -0.00068 0.00000 0.00424 0.00419 2.08943 A20 2.07650 0.00103 0.00000 -0.00036 -0.00036 2.07614 A21 2.09605 -0.00027 0.00000 -0.00168 -0.00170 2.09435 A22 2.24207 -0.00119 0.00000 -0.06495 -0.06662 2.17545 A23 1.74263 0.00048 0.00000 -0.05282 -0.05280 1.68983 A24 1.75582 -0.00005 0.00000 -0.05147 -0.05184 1.70398 A25 2.09925 -0.00078 0.00000 0.00485 0.00468 2.10393 A26 2.01730 0.00084 0.00000 0.00933 0.00910 2.02640 A27 2.09365 0.00079 0.00000 -0.00140 -0.00159 2.09206 A28 2.19589 0.00051 0.00000 0.00958 0.00956 2.20545 A29 2.09344 -0.00264 0.00000 -0.01280 -0.01354 2.07990 A30 1.87952 0.00333 0.00000 0.01973 0.01967 1.89919 A31 2.18800 0.00294 0.00000 0.03455 0.03235 2.22035 A32 1.88651 -0.00174 0.00000 -0.01339 -0.01348 1.87303 A33 2.12028 -0.00150 0.00000 -0.04831 -0.04818 2.07210 A34 1.86511 -0.00240 0.00000 -0.01026 -0.01029 1.85482 A35 2.28463 0.00257 0.00000 0.01135 0.01136 2.29599 A36 2.13343 -0.00017 0.00000 -0.00113 -0.00112 2.13231 A37 1.52517 -0.00155 0.00000 -0.03370 -0.03436 1.49081 A38 0.94139 0.00259 0.00000 -0.02417 -0.02313 0.91826 A39 1.87003 -0.00127 0.00000 -0.00581 -0.00618 1.86385 A40 2.25379 0.00615 0.00000 0.02777 0.02699 2.28078 A41 2.15936 -0.00488 0.00000 -0.02196 -0.02081 2.13855 A42 1.91573 0.00223 0.00000 0.01010 0.01014 1.92588 A43 0.67078 0.00106 0.00000 -0.02304 -0.02421 0.64657 A44 1.27707 0.00486 0.00000 -0.03182 -0.03323 1.24384 D1 2.03045 0.00157 0.00000 -0.02069 -0.02064 2.00981 D2 -2.19340 0.00099 0.00000 -0.03089 -0.03063 -2.22403 D3 -0.13252 0.00083 0.00000 -0.03920 -0.03889 -0.17141 D4 -2.21312 0.00059 0.00000 -0.01804 -0.01811 -2.23123 D5 -0.15378 0.00001 0.00000 -0.02825 -0.02810 -0.18189 D6 1.90709 -0.00016 0.00000 -0.03655 -0.03636 1.87073 D7 -0.15873 0.00111 0.00000 -0.00684 -0.00697 -0.16571 D8 1.90060 0.00053 0.00000 -0.01705 -0.01697 1.88364 D9 -2.32170 0.00036 0.00000 -0.02535 -0.02522 -2.34693 D10 -0.75795 -0.00084 0.00000 0.02539 0.02551 -0.73244 D11 -0.46664 -0.00186 0.00000 0.00294 0.00414 -0.46250 D12 -2.82076 0.00032 0.00000 0.02305 0.02294 -2.79782 D13 -2.52945 -0.00070 0.00000 0.00060 0.00157 -2.52789 D14 1.44605 -0.00179 0.00000 0.00992 0.00963 1.45568 D15 1.73736 -0.00282 0.00000 -0.01252 -0.01174 1.72562 D16 -0.44187 0.00200 0.00000 0.00153 0.00134 -0.44053 D17 3.10091 -0.00041 0.00000 -0.03158 -0.03185 3.06905 D18 -2.61440 0.00224 0.00000 0.00449 0.00488 -2.60952 D19 0.92837 -0.00018 0.00000 -0.02862 -0.02831 0.90006 D20 1.64303 0.00129 0.00000 0.00246 0.00257 1.64560 D21 -1.09738 -0.00112 0.00000 -0.03065 -0.03062 -1.12800 D22 0.66400 -0.00072 0.00000 0.02705 0.02768 0.69169 D23 -2.88334 0.00056 0.00000 -0.00269 -0.00178 -2.88512 D24 -1.42679 -0.00102 0.00000 0.03110 0.03085 -1.39594 D25 1.30905 0.00025 0.00000 0.00136 0.00139 1.31044 D26 2.81667 -0.00066 0.00000 0.02675 0.02534 2.84201 D27 -0.73067 0.00061 0.00000 -0.00298 -0.00412 -0.73480 D28 1.55132 -0.00164 0.00000 0.10971 0.10879 1.66011 D29 -0.62540 -0.00322 0.00000 0.10204 0.10180 -0.52360 D30 -2.65156 -0.00183 0.00000 0.10277 0.10193 -2.54963 D31 -0.58537 0.00119 0.00000 -0.03060 -0.03093 -0.61630 D32 2.77468 0.00126 0.00000 -0.02159 -0.02173 2.75295 D33 2.97048 0.00054 0.00000 0.00485 0.00466 2.97513 D34 0.04734 0.00062 0.00000 0.01386 0.01385 0.06119 D35 -2.96415 0.00038 0.00000 0.01296 0.01311 -2.95104 D36 -0.06243 0.00066 0.00000 0.02293 0.02298 -0.03946 D37 -0.03865 0.00021 0.00000 0.00363 0.00360 -0.03506 D38 2.86307 0.00050 0.00000 0.01360 0.01346 2.87653 D39 0.59032 -0.00208 0.00000 -0.00453 -0.00425 0.58606 D40 -2.96994 0.00043 0.00000 0.03255 0.03269 -2.93725 D41 -2.79266 -0.00184 0.00000 0.00634 0.00646 -2.78620 D42 -0.06973 0.00067 0.00000 0.04341 0.04340 -0.02633 D43 -1.24385 -0.00051 0.00000 -0.05455 -0.05224 -1.29609 D44 -0.70400 -0.00037 0.00000 -0.07378 -0.07220 -0.77621 D45 -0.71772 -0.00700 0.00000 -0.03205 -0.03119 -0.74890 D46 -2.69817 -0.00567 0.00000 -0.06083 -0.06159 -2.75977 D47 0.77489 0.00078 0.00000 0.03738 0.03742 0.81230 D48 -0.02965 -0.00191 0.00000 -0.08733 -0.08869 -0.11834 D49 -2.73304 -0.00063 0.00000 -0.00928 -0.00910 -2.74215 D50 2.60921 -0.00012 0.00000 -0.05720 -0.05876 2.55045 D51 -0.09418 0.00116 0.00000 0.02085 0.02083 -0.07336 D52 2.79527 0.00141 0.00000 0.03076 0.03007 2.82534 D53 -0.35317 0.00156 0.00000 0.02502 0.02461 -0.32856 D54 0.12146 -0.00119 0.00000 -0.00414 -0.00430 0.11716 D55 -3.02698 -0.00104 0.00000 -0.00988 -0.00977 -3.03674 D56 -0.85395 -0.00340 0.00000 0.00801 0.00800 -0.84594 D57 0.03430 -0.00086 0.00000 -0.03122 -0.03089 0.00341 D58 -3.10430 -0.00186 0.00000 -0.03180 -0.03119 -3.13550 D59 2.70545 -0.00353 0.00000 0.05793 0.05637 2.76182 D60 -2.68949 -0.00098 0.00000 0.01870 0.01747 -2.67201 D61 0.45509 -0.00198 0.00000 0.01813 0.01717 0.47226 D62 -0.10050 0.00081 0.00000 -0.01499 -0.01505 -0.11555 D63 3.04721 0.00066 0.00000 -0.00993 -0.01028 3.03693 D64 1.32751 0.00045 0.00000 -0.02541 -0.02654 1.30097 D65 0.04437 0.00007 0.00000 0.02809 0.02809 0.07245 D66 -3.10001 0.00103 0.00000 0.02873 0.02846 -3.07155 D67 1.51303 0.00208 0.00000 0.04094 0.04212 1.55515 D68 -1.62513 0.00092 0.00000 0.04023 0.04174 -1.58339 Item Value Threshold Converged? Maximum Force 0.013383 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.170117 0.001800 NO RMS Displacement 0.047781 0.001200 NO Predicted change in Energy=-2.267353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260607 -1.427322 0.634287 2 6 0 -2.602087 -0.790693 -0.631798 3 6 0 -2.868911 0.700694 -0.735108 4 6 0 -2.837403 1.453570 0.400416 5 6 0 -3.300851 0.894440 1.600890 6 1 0 -2.664353 1.158834 -1.684542 7 1 0 -1.524096 -0.895584 -0.572685 8 1 0 -2.934396 -1.322920 -1.503055 9 1 0 -4.027923 -2.138751 0.344969 10 1 0 -2.507577 -1.983637 1.181143 11 1 0 -2.664774 2.511189 0.343932 12 1 0 -3.447072 1.522343 2.458441 13 6 0 -3.816349 -0.379763 1.586162 14 1 0 -4.344290 -0.753159 2.443907 15 6 0 -5.594833 0.223352 0.319228 16 1 0 -5.968032 0.855637 1.088039 17 6 0 -5.076787 0.625201 -0.881052 18 1 0 -5.056404 1.614330 -1.274996 19 6 0 -6.159514 -1.129959 0.164334 20 6 0 -5.207493 -0.519056 -1.825784 21 8 0 -5.811542 -1.554838 -1.121153 22 8 0 -6.783014 -1.815351 0.911178 23 8 0 -4.888824 -0.622517 -2.963860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562664 0.000000 3 C 2.560688 1.518586 0.000000 4 C 2.921187 2.481442 1.362802 0.000000 5 C 2.515258 2.883200 2.383484 1.403050 0.000000 6 H 3.524299 2.216484 1.073853 2.112786 3.356948 7 H 2.180596 1.084694 2.093565 2.861857 3.329486 8 H 2.164612 1.073678 2.165421 3.367715 3.832161 9 H 1.085638 2.191881 3.251511 3.784862 3.362473 10 H 1.084247 2.172281 3.317863 3.540156 3.014763 11 H 3.993895 3.443603 2.117520 1.073103 2.144392 12 H 3.473159 3.951420 3.347855 2.147532 1.072863 13 C 1.520623 2.561766 2.730077 2.392789 1.374609 14 H 2.214405 3.535060 3.794281 3.363959 2.124624 15 C 2.876212 3.299889 2.961440 3.020504 2.712079 16 H 3.570426 4.122843 3.598947 3.260550 2.716317 17 C 3.131711 2.861997 2.213981 2.709833 3.063736 18 H 4.015208 3.495928 2.431323 2.785106 3.445422 19 C 2.951769 3.661177 3.871479 4.215065 3.786006 20 C 3.266077 2.878807 2.854177 3.803228 4.168376 21 O 3.099209 3.335265 3.727671 4.495686 4.439826 22 O 3.554516 4.572839 4.935681 5.149230 4.465886 23 O 4.030566 3.270468 3.286072 4.453854 5.065547 6 7 8 9 10 6 H 0.000000 7 H 2.599431 0.000000 8 H 2.502991 1.742742 0.000000 9 H 4.105156 2.942228 2.297079 0.000000 10 H 4.255802 2.286266 2.797077 1.742039 0.000000 11 H 2.437944 3.707753 4.264323 4.845629 4.574832 12 H 4.231914 4.328041 4.904265 4.267056 3.847861 13 C 3.793663 3.190786 3.348231 2.163184 2.109344 14 H 4.849948 4.132023 4.229769 2.534856 2.546009 15 C 3.671230 4.314908 3.576255 2.834679 3.891638 16 H 4.323590 5.057010 4.545639 3.644522 4.477152 17 C 2.598114 3.876789 2.961740 3.200418 4.202323 18 H 2.469233 4.389773 3.630753 4.215173 5.047227 19 C 4.568704 4.699492 3.635768 2.365158 3.885783 20 C 3.050053 3.908893 2.432555 2.954144 4.298389 21 O 4.193593 4.372371 2.911633 2.381547 4.049768 22 O 5.704990 5.541123 4.569779 2.831203 4.287256 23 O 3.123801 4.136868 2.538564 3.740116 4.970315 11 12 13 14 15 11 H 0.000000 12 H 2.461901 0.000000 13 C 3.350652 2.124910 0.000000 14 H 4.229260 2.446042 1.074185 0.000000 15 C 3.717533 3.297951 2.265364 2.651734 0.000000 16 H 3.769093 2.945800 2.530629 2.657658 1.063077 17 C 3.297779 3.822702 2.947169 3.673116 1.367672 18 H 3.024099 4.066566 3.701401 4.465687 2.183181 19 C 5.050091 4.433392 2.841621 2.938276 1.474553 20 C 4.511704 5.061717 3.687284 4.362360 2.302668 21 O 5.346139 5.279513 3.562464 3.937661 2.298613 22 O 6.000052 4.966159 3.364167 3.069998 2.432795 23 O 5.070306 6.006698 4.681008 5.436684 3.463035 16 17 18 19 20 16 H 0.000000 17 C 2.173646 0.000000 18 H 2.643977 1.064887 0.000000 19 C 2.198292 2.312080 3.289323 0.000000 20 C 3.310373 1.489606 2.208514 2.289130 0.000000 21 O 3.273440 2.313025 3.261523 1.397886 1.390764 22 O 2.798152 3.475571 4.418513 1.190081 3.413739 23 O 4.446067 2.435204 2.807816 3.414345 1.186369 21 22 23 21 O 0.000000 22 O 2.267597 0.000000 23 O 2.261902 4.475124 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 0.777260 -0.595178 -1.525221 2 6 0 1.130138 0.912186 -1.312501 3 6 0 1.570487 1.208395 0.110333 4 6 0 2.368950 0.309001 0.751250 5 6 0 2.184310 -1.060255 0.507126 6 1 0 1.593829 2.242570 0.398600 7 1 0 1.969216 1.181967 -1.944741 8 1 0 0.291136 1.512433 -1.610094 9 1 0 -0.277504 -0.708361 -1.756027 10 1 0 1.327330 -0.968374 -2.381807 11 1 0 2.978098 0.619203 1.578452 12 1 0 2.678336 -1.782484 1.127899 13 6 0 1.172580 -1.455508 -0.335326 14 1 0 0.894721 -2.491783 -0.388259 15 6 0 -0.447730 -0.733093 1.073427 16 1 0 -0.167042 -1.444723 1.811620 17 6 0 -0.292268 0.623315 1.154144 18 1 0 0.036990 1.184850 1.996909 19 6 0 -1.587973 -1.029164 0.186581 20 6 0 -1.281192 1.238978 0.225751 21 8 0 -1.985106 0.193565 -0.362331 22 8 0 -2.128924 -2.052852 -0.088604 23 8 0 -1.497529 2.377117 -0.029808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156324 0.8985268 0.6840516 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4008946230 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.013227 -0.002811 -0.001847 Ang= 1.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601915167 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0018 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 -0.002326056 -0.000458028 -0.001288854 2 6 -0.001795561 -0.002000723 0.006392374 3 6 -0.002455789 -0.005837629 -0.007208496 4 6 -0.000166275 0.002028834 0.013689775 5 6 0.003468172 -0.001472979 -0.004288100 6 1 0.000628127 -0.000797642 -0.000349363 7 1 -0.000455373 -0.001822035 0.000435958 8 1 0.002706129 0.001437789 -0.006074302 9 1 0.006351120 0.002229292 0.002701399 10 1 0.000076553 0.000247168 0.000014398 11 1 -0.000281592 0.000153829 0.000446954 12 1 -0.001141640 0.000519062 -0.000631984 13 6 -0.000894293 0.003581863 -0.002287447 14 1 0.000508089 -0.000196978 0.000184101 15 6 -0.002177592 0.002601813 0.009953791 16 1 -0.001028828 0.000379360 -0.000423311 17 6 0.002464207 0.000515319 -0.010270646 18 1 -0.000418173 -0.000260574 0.001637342 19 6 0.001210481 -0.000654140 -0.001809008 20 6 -0.006008150 0.006017936 0.007509366 21 8 -0.000385134 -0.003846471 -0.000142410 22 8 -0.000505250 -0.000649799 0.001095436 23 8 0.002626829 -0.001715266 -0.009286973 ------------------------------------------------------------------- Cartesian Forces: Max 0.013689775 RMS 0.003750165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009010541 RMS 0.001876039 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.34594 -0.00750 0.00717 0.01460 0.01728 Eigenvalues --- 0.02118 0.02276 0.02650 0.03037 0.03604 Eigenvalues --- 0.03899 0.04312 0.04457 0.04602 0.04935 Eigenvalues --- 0.05329 0.05524 0.05745 0.06192 0.06733 Eigenvalues --- 0.07143 0.07222 0.08129 0.09155 0.09496 Eigenvalues --- 0.10316 0.10449 0.11702 0.11797 0.12212 Eigenvalues --- 0.13196 0.15594 0.15937 0.18948 0.19056 Eigenvalues --- 0.19802 0.22042 0.22687 0.23099 0.24149 Eigenvalues --- 0.27484 0.28961 0.30085 0.30741 0.33208 Eigenvalues --- 0.34147 0.34993 0.39193 0.39307 0.40246 Eigenvalues --- 0.40590 0.40622 0.40648 0.40744 0.40861 Eigenvalues --- 0.41026 0.41346 0.45027 0.52053 0.62132 Eigenvalues --- 0.65805 0.71961 0.79453 Eigenvectors required to have negative eigenvalues: D45 R15 D59 D50 A44 1 0.29498 -0.28505 0.23777 -0.21696 -0.18832 D64 D67 R19 R8 D68 1 -0.18260 -0.17629 0.17027 0.16951 -0.16590 RFO step: Lambda0=5.768833640D-06 Lambda=-7.90012104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03253296 RMS(Int)= 0.00131549 Iteration 2 RMS(Cart)= 0.00172380 RMS(Int)= 0.00039790 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00039790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95301 -0.00308 0.00000 -0.01684 -0.01672 2.93629 R2 2.05156 -0.00502 0.00000 -0.01670 -0.01646 2.03510 R3 2.04893 -0.00007 0.00000 0.00026 0.00026 2.04919 R4 2.87356 -0.00031 0.00000 -0.00888 -0.00877 2.86479 R5 2.86971 -0.00198 0.00000 -0.00390 -0.00400 2.86572 R6 2.04977 -0.00025 0.00000 -0.00054 -0.00054 2.04923 R7 2.02896 0.00285 0.00000 -0.00083 -0.00117 2.02779 R8 2.57532 0.00901 0.00000 0.03529 0.03518 2.61050 R9 2.02929 0.00009 0.00000 -0.00010 -0.00010 2.02919 R10 2.65138 -0.00715 0.00000 -0.01028 -0.01029 2.64109 R11 2.02787 0.00008 0.00000 -0.00017 -0.00017 2.02771 R12 2.02742 -0.00005 0.00000 0.00005 0.00005 2.02747 R13 2.59763 -0.00303 0.00000 -0.00884 -0.00874 2.58889 R14 4.79719 0.00125 0.00000 0.09185 0.09253 4.88972 R15 5.58252 0.00125 0.00000 0.15394 0.15411 5.73664 R16 7.06779 0.00241 0.00000 0.21462 0.21391 7.28171 R17 2.02992 -0.00003 0.00000 -0.00034 -0.00034 2.02958 R18 2.00892 0.00028 0.00000 -0.00064 -0.00064 2.00828 R19 2.58453 0.00725 0.00000 0.02332 0.02336 2.60788 R20 2.78650 0.00258 0.00000 0.00151 0.00146 2.78796 R21 2.01235 -0.00086 0.00000 -0.00069 -0.00069 2.01165 R22 2.81495 -0.00061 0.00000 0.00252 0.00258 2.81753 R23 2.64162 0.00190 0.00000 0.01329 0.01323 2.65486 R24 2.24893 0.00133 0.00000 0.00206 0.00206 2.25099 R25 2.62816 0.00263 0.00000 -0.00080 -0.00080 2.62736 R26 2.24191 0.00859 0.00000 0.01523 0.01551 2.25742 A1 1.92720 -0.00068 0.00000 -0.01207 -0.01267 1.91453 A2 1.90181 0.00005 0.00000 0.00315 0.00386 1.90567 A3 1.96116 0.00074 0.00000 0.00010 -0.00040 1.96076 A4 1.86404 -0.00037 0.00000 -0.00071 -0.00099 1.86305 A5 1.93902 0.00050 0.00000 0.00322 0.00403 1.94305 A6 1.86667 -0.00028 0.00000 0.00698 0.00678 1.87345 A7 1.96187 -0.00104 0.00000 0.00331 0.00358 1.96544 A8 1.91267 -0.00047 0.00000 -0.00691 -0.00675 1.90592 A9 1.90189 0.00152 0.00000 -0.00348 -0.00413 1.89777 A10 1.84761 0.00093 0.00000 0.00561 0.00547 1.85309 A11 1.95761 -0.00055 0.00000 0.00012 -0.00008 1.95753 A12 1.87956 -0.00041 0.00000 0.00128 0.00187 1.88143 A13 2.07351 -0.00084 0.00000 -0.01171 -0.01193 2.06158 A14 2.03272 -0.00062 0.00000 -0.01147 -0.01149 2.02123 A15 2.09047 0.00119 0.00000 0.01261 0.01250 2.10297 A16 2.07731 -0.00072 0.00000 -0.00998 -0.01023 2.06708 A17 2.09941 0.00077 0.00000 0.00370 0.00373 2.10314 A18 2.08396 -0.00017 0.00000 0.00271 0.00276 2.08672 A19 2.08943 -0.00057 0.00000 -0.00298 -0.00301 2.08641 A20 2.07614 0.00052 0.00000 0.00269 0.00268 2.07882 A21 2.09435 -0.00007 0.00000 -0.00135 -0.00134 2.09301 A22 2.17545 0.00219 0.00000 -0.02429 -0.02552 2.14993 A23 1.68983 0.00300 0.00000 -0.01802 -0.01848 1.67135 A24 1.70398 0.00221 0.00000 -0.02478 -0.02522 1.67876 A25 2.10393 0.00075 0.00000 0.00232 0.00232 2.10625 A26 2.02640 -0.00042 0.00000 0.00033 0.00017 2.02656 A27 2.09206 -0.00060 0.00000 0.00482 0.00472 2.09678 A28 2.20545 0.00109 0.00000 0.00325 0.00306 2.20851 A29 2.07990 0.00129 0.00000 0.01595 0.01593 2.09584 A30 1.89919 -0.00254 0.00000 -0.00805 -0.00812 1.89107 A31 2.22035 -0.00143 0.00000 -0.02823 -0.02847 2.19188 A32 1.87303 0.00057 0.00000 0.00106 0.00073 1.87377 A33 2.07210 0.00071 0.00000 0.00217 0.00140 2.07350 A34 1.85482 0.00172 0.00000 0.00803 0.00794 1.86276 A35 2.29599 -0.00116 0.00000 0.00010 0.00014 2.29612 A36 2.13231 -0.00055 0.00000 -0.00806 -0.00802 2.12429 A37 1.49081 0.00303 0.00000 -0.01887 -0.01819 1.47262 A38 0.91826 0.00056 0.00000 -0.02044 -0.01999 0.89827 A39 1.86385 0.00108 0.00000 0.00532 0.00509 1.86895 A40 2.28078 -0.00104 0.00000 -0.01590 -0.01614 2.26464 A41 2.13855 -0.00004 0.00000 0.01056 0.01098 2.14953 A42 1.92588 -0.00074 0.00000 -0.00545 -0.00549 1.92039 A43 0.64657 -0.00085 0.00000 -0.04159 -0.04155 0.60502 A44 1.24384 0.00212 0.00000 -0.03890 -0.03991 1.20393 D1 2.00981 0.00063 0.00000 0.00505 0.00538 2.01519 D2 -2.22403 0.00084 0.00000 0.00958 0.00999 -2.21404 D3 -0.17141 0.00095 0.00000 0.00514 0.00604 -0.16537 D4 -2.23123 -0.00019 0.00000 -0.00089 -0.00081 -2.23205 D5 -0.18189 0.00002 0.00000 0.00364 0.00380 -0.17809 D6 1.87073 0.00014 0.00000 -0.00080 -0.00016 1.87058 D7 -0.16571 -0.00006 0.00000 0.00990 0.00993 -0.15578 D8 1.88364 0.00015 0.00000 0.01443 0.01454 1.89818 D9 -2.34693 0.00027 0.00000 0.00999 0.01058 -2.33634 D10 -0.73244 -0.00151 0.00000 0.00489 0.00580 -0.72664 D11 -0.46250 0.00024 0.00000 -0.00879 -0.00751 -0.47001 D12 -2.79782 -0.00097 0.00000 0.00810 0.00858 -2.78924 D13 -2.52789 0.00077 0.00000 -0.00558 -0.00472 -2.53261 D14 1.45568 -0.00069 0.00000 -0.00153 -0.00110 1.45458 D15 1.72562 0.00106 0.00000 -0.01520 -0.01440 1.71122 D16 -0.44053 -0.00120 0.00000 -0.02037 -0.02073 -0.46126 D17 3.06905 -0.00028 0.00000 -0.04304 -0.04333 3.02572 D18 -2.60952 -0.00124 0.00000 -0.00703 -0.00685 -2.61637 D19 0.90006 -0.00031 0.00000 -0.02970 -0.02945 0.87061 D20 1.64560 -0.00090 0.00000 -0.01193 -0.01180 1.63380 D21 -1.12800 0.00003 0.00000 -0.03460 -0.03440 -1.16241 D22 0.69169 -0.00025 0.00000 0.00772 0.00789 0.69958 D23 -2.88512 -0.00058 0.00000 -0.01409 -0.01367 -2.89879 D24 -1.39594 0.00032 0.00000 0.01072 0.01061 -1.38533 D25 1.31044 -0.00001 0.00000 -0.01109 -0.01094 1.29950 D26 2.84201 0.00055 0.00000 0.00573 0.00508 2.84709 D27 -0.73480 0.00022 0.00000 -0.01608 -0.01648 -0.75127 D28 1.66011 -0.00176 0.00000 0.08700 0.08691 1.74702 D29 -0.52360 -0.00114 0.00000 0.08522 0.08541 -0.43819 D30 -2.54963 -0.00171 0.00000 0.07756 0.07766 -2.47197 D31 -0.61630 -0.00076 0.00000 -0.02550 -0.02563 -0.64193 D32 2.75295 -0.00013 0.00000 -0.00809 -0.00812 2.74482 D33 2.97513 0.00006 0.00000 0.00339 0.00341 2.97854 D34 0.06119 0.00069 0.00000 0.02080 0.02092 0.08211 D35 -2.95104 0.00086 0.00000 0.03219 0.03232 -2.91873 D36 -0.03946 0.00025 0.00000 0.02403 0.02414 -0.01532 D37 -0.03506 0.00036 0.00000 0.01509 0.01513 -0.01993 D38 2.87653 -0.00024 0.00000 0.00692 0.00695 2.88348 D39 0.58606 0.00055 0.00000 0.00170 0.00182 0.58788 D40 -2.93725 -0.00036 0.00000 0.02425 0.02435 -2.91290 D41 -2.78620 -0.00013 0.00000 -0.00671 -0.00661 -2.79281 D42 -0.02633 -0.00103 0.00000 0.01585 0.01592 -0.01041 D43 -1.29609 0.00264 0.00000 -0.04343 -0.04193 -1.33802 D44 -0.77621 0.00139 0.00000 -0.08610 -0.08540 -0.86160 D45 -0.74890 -0.00196 0.00000 -0.01017 -0.01061 -0.75951 D46 -2.75977 -0.00049 0.00000 -0.04309 -0.04379 -2.80356 D47 0.81230 0.00005 0.00000 0.04291 0.04385 0.85615 D48 -0.11834 0.00073 0.00000 -0.04330 -0.04290 -0.16124 D49 -2.74215 0.00069 0.00000 0.00486 0.00472 -2.73743 D50 2.55045 0.00055 0.00000 -0.01442 -0.01402 2.53643 D51 -0.07336 0.00051 0.00000 0.03374 0.03359 -0.03976 D52 2.82534 -0.00086 0.00000 0.00475 0.00496 2.83030 D53 -0.32856 -0.00022 0.00000 0.01207 0.01219 -0.31638 D54 0.11716 -0.00074 0.00000 -0.01836 -0.01825 0.09891 D55 -3.03674 -0.00009 0.00000 -0.01105 -0.01102 -3.04777 D56 -0.84594 -0.00166 0.00000 -0.00369 -0.00397 -0.84992 D57 0.00341 -0.00001 0.00000 -0.03724 -0.03733 -0.03392 D58 -3.13550 0.00098 0.00000 -0.02754 -0.02748 3.12021 D59 2.76182 -0.00095 0.00000 0.05023 0.05025 2.81206 D60 -2.67201 0.00070 0.00000 0.01668 0.01689 -2.65512 D61 0.47226 0.00169 0.00000 0.02639 0.02674 0.49900 D62 -0.11555 0.00060 0.00000 -0.00648 -0.00644 -0.12199 D63 3.03693 0.00004 0.00000 -0.01301 -0.01285 3.02408 D64 1.30097 0.00309 0.00000 -0.01748 -0.01719 1.28378 D65 0.07245 -0.00046 0.00000 0.02576 0.02582 0.09827 D66 -3.07155 -0.00136 0.00000 0.01698 0.01672 -3.05483 D67 1.55515 0.00238 0.00000 0.04812 0.04777 1.60292 D68 -1.58339 0.00351 0.00000 0.05915 0.05903 -1.52436 Item Value Threshold Converged? Maximum Force 0.009011 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.157453 0.001800 NO RMS Displacement 0.033442 0.001200 NO Predicted change in Energy=-1.734702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247877 -1.427717 0.665353 2 6 0 -2.622235 -0.812939 -0.617211 3 6 0 -2.895701 0.673222 -0.744607 4 6 0 -2.830525 1.447492 0.397573 5 6 0 -3.288380 0.900444 1.599407 6 1 0 -2.695541 1.104539 -1.707392 7 1 0 -1.543892 -0.919054 -0.574132 8 1 0 -2.972201 -1.363349 -1.469285 9 1 0 -4.004992 -2.143393 0.392660 10 1 0 -2.483852 -1.972817 1.208513 11 1 0 -2.653360 2.503634 0.330208 12 1 0 -3.440367 1.539604 2.447621 13 6 0 -3.800017 -0.370413 1.601012 14 1 0 -4.344637 -0.731356 2.453421 15 6 0 -5.609170 0.224486 0.321121 16 1 0 -5.988950 0.842738 1.097615 17 6 0 -5.074968 0.647544 -0.878937 18 1 0 -5.096394 1.645423 -1.249051 19 6 0 -6.135571 -1.141688 0.139311 20 6 0 -5.204487 -0.480119 -1.845685 21 8 0 -5.774276 -1.545070 -1.157015 22 8 0 -6.748576 -1.855973 0.869318 23 8 0 -4.891159 -0.539197 -2.996924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553818 0.000000 3 C 2.554596 1.516472 0.000000 4 C 2.917656 2.486507 1.381418 0.000000 5 C 2.508870 2.879726 2.387515 1.397604 0.000000 6 H 3.513874 2.206941 1.073803 2.136987 3.365714 7 H 2.167631 1.084407 2.095660 2.863594 3.328375 8 H 2.153327 1.073060 2.163014 3.377285 3.826434 9 H 1.076929 2.168402 3.233764 3.778075 3.351823 10 H 1.084385 2.167426 3.314487 3.532183 3.009267 11 H 3.990149 3.449381 2.136437 1.073015 2.141106 12 H 3.466774 3.949302 3.352253 2.140815 1.072890 13 C 1.515984 2.550198 2.721928 2.385992 1.369983 14 H 2.210201 3.521662 3.781486 3.356549 2.123155 15 C 2.902408 3.298257 2.949586 3.036850 2.734410 16 H 3.585429 4.125126 3.604263 3.291115 2.747400 17 C 3.166986 2.866603 2.183555 2.703132 3.065623 18 H 4.065236 3.544606 2.458189 2.807973 3.455086 19 C 2.949120 3.608869 3.817325 4.206410 3.795876 20 C 3.321381 2.878878 2.805898 3.792570 4.176850 21 O 3.117289 3.280666 3.657472 4.476365 4.445006 22 O 3.532690 4.508257 4.883261 5.146509 4.483728 23 O 4.111218 3.299391 3.244186 4.440242 5.076191 6 7 8 9 10 6 H 0.000000 7 H 2.589498 0.000000 8 H 2.494735 1.743204 0.000000 9 H 4.083374 2.913882 2.267590 0.000000 10 H 4.244694 2.274152 2.789362 1.734525 0.000000 11 H 2.472056 3.709925 4.277077 4.840008 4.564950 12 H 4.243604 4.332736 4.897802 4.255130 3.845440 13 C 3.786936 3.181565 3.331355 2.155363 2.110460 14 H 4.837601 4.128617 4.203643 2.521099 2.559988 15 C 3.657675 4.316902 3.560952 2.861007 3.922145 16 H 4.333953 5.065293 4.533936 3.653770 4.497262 17 C 2.560636 3.875001 2.968810 3.248252 4.235283 18 H 2.503344 4.433095 3.689635 4.271008 5.094768 19 C 4.504404 4.652105 3.555788 2.367904 3.894743 20 C 2.970703 3.899931 2.429994 3.035697 4.354093 21 O 4.099018 4.315993 2.825272 2.426901 4.074994 22 O 5.641911 5.481797 4.469089 2.799477 4.279787 23 O 3.030758 4.149506 2.587529 3.853313 5.053325 11 12 13 14 15 11 H 0.000000 12 H 2.456048 0.000000 13 C 3.345133 2.119967 0.000000 14 H 4.222986 2.444381 1.074007 0.000000 15 C 3.732481 3.309871 2.294573 2.656950 0.000000 16 H 3.804425 2.967055 2.552759 2.649481 1.062738 17 C 3.281964 3.812306 2.968482 3.679587 1.380032 18 H 3.032985 4.052037 3.723849 4.463464 2.178862 19 C 5.044860 4.447667 2.861162 2.954813 1.475325 20 C 4.488379 5.062003 3.723479 4.391443 2.314148 21 O 5.323904 5.287319 3.589462 3.967524 2.311596 22 O 6.005632 4.996522 3.381755 3.090804 2.434559 23 O 5.033525 6.005770 4.728646 5.481046 3.479679 16 17 18 19 20 16 H 0.000000 17 C 2.186372 0.000000 18 H 2.635868 1.064521 0.000000 19 C 2.208572 2.315828 3.282594 0.000000 20 C 3.320896 1.490973 2.210337 2.290153 0.000000 21 O 3.291060 2.318171 3.263011 1.404889 1.390340 22 O 2.812863 3.482091 4.413272 1.191171 3.412979 23 O 4.458715 2.434750 2.805307 3.427466 1.194578 21 22 23 21 O 0.000000 22 O 2.269790 0.000000 23 O 2.275289 4.486839 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 0.825222 -0.648620 -1.508676 2 6 0 1.073287 0.876918 -1.348842 3 6 0 1.478763 1.257019 0.062115 4 6 0 2.349835 0.423242 0.736181 5 6 0 2.232160 -0.956305 0.545657 6 1 0 1.438040 2.304689 0.294025 7 1 0 1.896110 1.173542 -1.989870 8 1 0 0.197346 1.404472 -1.674220 9 1 0 -0.210309 -0.825019 -1.746028 10 1 0 1.405244 -1.018078 -2.347107 11 1 0 2.941457 0.796710 1.549733 12 1 0 2.749580 -1.627273 1.203815 13 6 0 1.251518 -1.433283 -0.283611 14 1 0 1.006335 -2.478929 -0.283052 15 6 0 -0.434990 -0.730661 1.104581 16 1 0 -0.136711 -1.417589 1.858619 17 6 0 -0.312414 0.643177 1.149679 18 1 0 -0.028493 1.212070 2.003468 19 6 0 -1.545751 -1.068244 0.194180 20 6 0 -1.322767 1.210960 0.211697 21 8 0 -1.974328 0.137638 -0.385374 22 8 0 -2.055504 -2.109805 -0.078200 23 8 0 -1.573642 2.350940 -0.042318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082335 0.9001642 0.6855017 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8024695901 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.012736 0.001231 -0.017244 Ang= 2.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602209105 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0020 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 -0.000488920 0.000662734 0.000400911 2 6 0.000227493 -0.001901419 0.004831461 3 6 -0.004576957 0.002587457 0.002174588 4 6 -0.001159161 -0.004521668 0.000686929 5 6 0.004503305 0.004820629 -0.003215335 6 1 0.000949446 0.001034937 0.000658341 7 1 -0.000202719 -0.000829973 -0.000757358 8 1 0.002852173 0.001096486 -0.007087522 9 1 0.000856639 -0.002079517 0.002800823 10 1 0.000110270 0.000714383 0.000502011 11 1 0.000110547 -0.000162439 -0.000150919 12 1 -0.000484303 0.000397897 -0.000259411 13 6 -0.008379179 -0.001772065 -0.002515560 14 1 0.001649013 -0.000117932 0.000978446 15 6 0.006195937 -0.002341664 0.001532636 16 1 -0.001697676 0.000004749 -0.000489880 17 6 0.000799187 -0.001686751 -0.000594348 18 1 0.001609805 0.000283288 -0.000066372 19 6 -0.001756585 -0.000413835 -0.000307478 20 6 -0.001149023 0.005777669 -0.005146767 21 8 0.001275782 0.001149054 0.000418506 22 8 0.001018066 0.000044141 0.000034298 23 8 -0.002263140 -0.002746162 0.005572000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379179 RMS 0.002597266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008081170 RMS 0.002017943 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.34390 -0.00617 0.00721 0.01461 0.01742 Eigenvalues --- 0.02126 0.02282 0.02659 0.03047 0.03594 Eigenvalues --- 0.03917 0.04342 0.04472 0.04609 0.05036 Eigenvalues --- 0.05346 0.05525 0.05759 0.06227 0.06723 Eigenvalues --- 0.07183 0.07335 0.08078 0.09195 0.09459 Eigenvalues --- 0.10187 0.10567 0.11618 0.11755 0.12166 Eigenvalues --- 0.13152 0.15559 0.15884 0.18871 0.19290 Eigenvalues --- 0.19728 0.21966 0.22692 0.23231 0.24206 Eigenvalues --- 0.27457 0.29054 0.30001 0.30752 0.33083 Eigenvalues --- 0.34162 0.35044 0.39269 0.39367 0.40277 Eigenvalues --- 0.40599 0.40645 0.40658 0.40744 0.40871 Eigenvalues --- 0.41027 0.41602 0.45100 0.51957 0.62056 Eigenvalues --- 0.65793 0.72259 0.78734 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 A44 1 0.29292 0.24975 -0.24159 -0.21949 -0.19533 D64 R8 R19 D31 A23 1 -0.19015 0.17551 0.17404 -0.16870 -0.16402 RFO step: Lambda0=5.069195085D-04 Lambda=-6.95485011D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.03093382 RMS(Int)= 0.00049182 Iteration 2 RMS(Cart)= 0.00080020 RMS(Int)= 0.00022248 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00022248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93629 0.00075 0.00000 0.01663 0.01658 2.95287 R2 2.03510 -0.00119 0.00000 0.00830 0.00866 2.04376 R3 2.04919 -0.00003 0.00000 0.00021 0.00021 2.04941 R4 2.86479 0.00124 0.00000 -0.00461 -0.00459 2.86020 R5 2.86572 0.00203 0.00000 0.00290 0.00286 2.86858 R6 2.04923 -0.00015 0.00000 0.00015 0.00015 2.04938 R7 2.02779 0.00123 0.00000 0.00233 0.00193 2.02972 R8 2.61050 -0.00377 0.00000 -0.01635 -0.01639 2.59411 R9 2.02919 0.00000 0.00000 0.00077 0.00077 2.02997 R10 2.64109 -0.00459 0.00000 -0.00523 -0.00520 2.63589 R11 2.02771 -0.00013 0.00000 -0.00001 -0.00001 2.02770 R12 2.02747 0.00010 0.00000 -0.00038 -0.00038 2.02708 R13 2.58889 0.00347 0.00000 0.01128 0.01135 2.60025 R14 4.88972 -0.00254 0.00000 0.08955 0.08949 4.97921 R15 5.73664 -0.00138 0.00000 0.17183 0.17215 5.90878 R16 7.28171 0.00168 0.00000 0.20321 0.20294 7.48464 R17 2.02958 -0.00002 0.00000 -0.00069 -0.00069 2.02889 R18 2.00828 0.00025 0.00000 -0.00031 -0.00031 2.00797 R19 2.60788 0.00035 0.00000 -0.00176 -0.00179 2.60609 R20 2.78796 -0.00043 0.00000 -0.00768 -0.00776 2.78020 R21 2.01165 0.00026 0.00000 0.00205 0.00205 2.01370 R22 2.81753 -0.00120 0.00000 -0.00817 -0.00811 2.80942 R23 2.65486 -0.00104 0.00000 -0.00590 -0.00592 2.64893 R24 2.25099 -0.00053 0.00000 0.00067 0.00067 2.25166 R25 2.62736 -0.00071 0.00000 0.00221 0.00228 2.62964 R26 2.25742 -0.00479 0.00000 -0.01174 -0.01147 2.24596 A1 1.91453 0.00184 0.00000 0.00305 0.00315 1.91768 A2 1.90567 -0.00079 0.00000 -0.00127 -0.00115 1.90452 A3 1.96076 -0.00013 0.00000 -0.00089 -0.00112 1.95964 A4 1.86305 0.00100 0.00000 0.00272 0.00264 1.86569 A5 1.94305 -0.00308 0.00000 -0.00433 -0.00423 1.93882 A6 1.87345 0.00122 0.00000 0.00087 0.00086 1.87431 A7 1.96544 -0.00117 0.00000 -0.00516 -0.00510 1.96035 A8 1.90592 0.00007 0.00000 0.00344 0.00353 1.90945 A9 1.89777 0.00122 0.00000 0.01252 0.01218 1.90994 A10 1.85309 0.00126 0.00000 -0.00243 -0.00247 1.85062 A11 1.95753 -0.00101 0.00000 0.00091 0.00100 1.95852 A12 1.88143 -0.00034 0.00000 -0.01000 -0.00987 1.87157 A13 2.06158 0.00054 0.00000 0.00442 0.00438 2.06596 A14 2.02123 0.00044 0.00000 0.00413 0.00408 2.02531 A15 2.10297 -0.00130 0.00000 -0.01371 -0.01366 2.08931 A16 2.06708 0.00148 0.00000 0.00816 0.00808 2.07515 A17 2.10314 -0.00086 0.00000 -0.00587 -0.00583 2.09732 A18 2.08672 -0.00065 0.00000 -0.00260 -0.00257 2.08415 A19 2.08641 -0.00023 0.00000 0.00194 0.00191 2.08832 A20 2.07882 -0.00008 0.00000 -0.00706 -0.00704 2.07178 A21 2.09301 0.00020 0.00000 0.00340 0.00337 2.09639 A22 2.14993 -0.00500 0.00000 -0.01522 -0.01522 2.13471 A23 1.67135 -0.00653 0.00000 -0.03999 -0.03975 1.63159 A24 1.67876 -0.00381 0.00000 -0.03191 -0.03203 1.64673 A25 2.10625 -0.00123 0.00000 0.00002 -0.00002 2.10623 A26 2.02656 0.00059 0.00000 0.00495 0.00491 2.03148 A27 2.09678 0.00030 0.00000 -0.00041 -0.00045 2.09633 A28 2.20851 -0.00003 0.00000 -0.00005 -0.00006 2.20845 A29 2.09584 -0.00058 0.00000 0.00679 0.00686 2.10270 A30 1.89107 0.00033 0.00000 -0.00185 -0.00198 1.88910 A31 2.19188 0.00131 0.00000 -0.01113 -0.01114 2.18073 A32 1.87377 -0.00021 0.00000 0.00972 0.00973 1.88349 A33 2.07350 -0.00033 0.00000 -0.00406 -0.00412 2.06938 A34 1.86276 -0.00101 0.00000 -0.00522 -0.00534 1.85742 A35 2.29612 0.00041 0.00000 0.00344 0.00350 2.29962 A36 2.12429 0.00059 0.00000 0.00175 0.00180 2.12609 A37 1.47262 -0.00446 0.00000 -0.03558 -0.03597 1.43664 A38 0.89827 -0.00297 0.00000 -0.02367 -0.02291 0.87536 A39 1.86895 -0.00041 0.00000 -0.01482 -0.01524 1.85371 A40 2.26464 0.00242 0.00000 0.03931 0.03910 2.30374 A41 2.14953 -0.00204 0.00000 -0.02454 -0.02393 2.12561 A42 1.92039 0.00107 0.00000 0.01053 0.01060 1.93098 A43 0.60502 0.00102 0.00000 -0.01771 -0.01759 0.58744 A44 1.20393 -0.00413 0.00000 -0.03502 -0.03499 1.16893 D1 2.01519 -0.00217 0.00000 0.02090 0.02087 2.03606 D2 -2.21404 -0.00127 0.00000 0.01697 0.01698 -2.19706 D3 -0.16537 -0.00094 0.00000 0.01403 0.01409 -0.15128 D4 -2.23205 -0.00036 0.00000 0.02518 0.02519 -2.20686 D5 -0.17809 0.00053 0.00000 0.02125 0.02130 -0.15679 D6 1.87058 0.00086 0.00000 0.01831 0.01841 1.88899 D7 -0.15578 0.00056 0.00000 0.02488 0.02481 -0.13097 D8 1.89818 0.00145 0.00000 0.02095 0.02092 1.91909 D9 -2.33634 0.00178 0.00000 0.01801 0.01803 -2.31831 D10 -0.72664 0.00045 0.00000 0.00525 0.00526 -0.72138 D11 -0.47001 -0.00125 0.00000 -0.01058 -0.01005 -0.48006 D12 -2.78924 -0.00017 0.00000 0.00359 0.00343 -2.78581 D13 -2.53261 -0.00186 0.00000 -0.01224 -0.01188 -2.54449 D14 1.45458 -0.00057 0.00000 0.00325 0.00311 1.45769 D15 1.71122 -0.00227 0.00000 -0.01257 -0.01220 1.69901 D16 -0.46126 -0.00009 0.00000 -0.01938 -0.01938 -0.48064 D17 3.02572 0.00090 0.00000 -0.03348 -0.03346 2.99226 D18 -2.61637 -0.00009 0.00000 -0.01947 -0.01952 -2.63589 D19 0.87061 0.00090 0.00000 -0.03357 -0.03360 0.83701 D20 1.63380 -0.00034 0.00000 -0.02091 -0.02091 1.61290 D21 -1.16241 0.00064 0.00000 -0.03501 -0.03499 -1.19740 D22 0.69958 0.00044 0.00000 -0.01321 -0.01313 0.68645 D23 -2.89879 -0.00061 0.00000 -0.02822 -0.02812 -2.92691 D24 -1.38533 0.00021 0.00000 -0.01293 -0.01298 -1.39831 D25 1.29950 -0.00085 0.00000 -0.02794 -0.02798 1.27152 D26 2.84709 0.00040 0.00000 0.00013 -0.00013 2.84696 D27 -0.75127 -0.00065 0.00000 -0.01488 -0.01513 -0.76640 D28 1.74702 -0.00010 0.00000 0.03295 0.03289 1.77991 D29 -0.43819 0.00122 0.00000 0.02971 0.02971 -0.40848 D30 -2.47197 0.00047 0.00000 0.03831 0.03818 -2.43380 D31 -0.64193 -0.00087 0.00000 -0.00845 -0.00848 -0.65041 D32 2.74482 -0.00066 0.00000 -0.00671 -0.00667 2.73815 D33 2.97854 -0.00026 0.00000 0.00218 0.00206 2.98061 D34 0.08211 -0.00006 0.00000 0.00392 0.00387 0.08598 D35 -2.91873 0.00029 0.00000 0.02038 0.02043 -2.89830 D36 -0.01532 -0.00020 0.00000 0.01276 0.01280 -0.00252 D37 -0.01993 0.00006 0.00000 0.01816 0.01815 -0.00177 D38 2.88348 -0.00044 0.00000 0.01054 0.01052 2.89400 D39 0.58788 0.00067 0.00000 0.00144 0.00151 0.58939 D40 -2.91290 -0.00031 0.00000 0.01715 0.01716 -2.89573 D41 -2.79281 0.00011 0.00000 -0.00642 -0.00637 -2.79918 D42 -0.01041 -0.00087 0.00000 0.00929 0.00928 -0.00112 D43 -1.33802 0.00317 0.00000 -0.00799 -0.00758 -1.34559 D44 -0.86160 0.00682 0.00000 -0.00373 -0.00321 -0.86481 D45 -0.75951 0.00808 0.00000 -0.01194 -0.01092 -0.77043 D46 -2.80356 0.00288 0.00000 -0.03739 -0.03777 -2.84133 D47 0.85615 0.00325 0.00000 0.02488 0.02487 0.88102 D48 -0.16124 0.00167 0.00000 0.00132 0.00135 -0.15988 D49 -2.73743 0.00050 0.00000 0.01115 0.01124 -2.72618 D50 2.53643 0.00087 0.00000 0.01466 0.01470 2.55112 D51 -0.03976 -0.00031 0.00000 0.02450 0.02459 -0.01518 D52 2.83030 0.00061 0.00000 0.00237 0.00250 2.83279 D53 -0.31638 -0.00113 0.00000 -0.00384 -0.00385 -0.32022 D54 0.09891 0.00120 0.00000 -0.00811 -0.00800 0.09090 D55 -3.04777 -0.00054 0.00000 -0.01432 -0.01434 -3.06211 D56 -0.84992 0.00473 0.00000 0.00604 0.00574 -0.84418 D57 -0.03392 -0.00075 0.00000 -0.03270 -0.03256 -0.06648 D58 3.12021 0.00117 0.00000 -0.02758 -0.02758 3.09263 D59 2.81206 0.00304 0.00000 0.01820 0.01797 2.83003 D60 -2.65512 -0.00244 0.00000 -0.02054 -0.02033 -2.67545 D61 0.49900 -0.00053 0.00000 -0.01542 -0.01534 0.48366 D62 -0.12199 -0.00177 0.00000 -0.01432 -0.01446 -0.13645 D63 3.02408 -0.00024 0.00000 -0.00887 -0.00890 3.01517 D64 1.28378 -0.00632 0.00000 -0.02337 -0.02399 1.25979 D65 0.09827 0.00163 0.00000 0.02864 0.02860 0.12687 D66 -3.05483 -0.00009 0.00000 0.02450 0.02480 -3.03004 D67 1.60292 -0.00460 0.00000 0.02291 0.02383 1.62675 D68 -1.52436 -0.00242 0.00000 0.02860 0.02931 -1.49505 Item Value Threshold Converged? Maximum Force 0.008081 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.105126 0.001800 NO RMS Displacement 0.031211 0.001200 NO Predicted change in Energy=-1.501925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248452 -1.430580 0.695178 2 6 0 -2.642184 -0.830965 -0.614249 3 6 0 -2.914031 0.656581 -0.746881 4 6 0 -2.839575 1.436348 0.380440 5 6 0 -3.294741 0.915385 1.591653 6 1 0 -2.708725 1.089635 -1.708257 7 1 0 -1.563152 -0.937565 -0.593414 8 1 0 -3.000515 -1.386343 -1.460893 9 1 0 -4.004028 -2.163943 0.448290 10 1 0 -2.469666 -1.951867 1.240970 11 1 0 -2.655335 2.490050 0.296035 12 1 0 -3.454101 1.571548 2.425147 13 6 0 -3.805328 -0.362216 1.611330 14 1 0 -4.363710 -0.706071 2.461436 15 6 0 -5.592341 0.205040 0.327603 16 1 0 -5.967542 0.807655 1.118263 17 6 0 -5.053492 0.651904 -0.860602 18 1 0 -5.070609 1.663022 -1.196552 19 6 0 -6.111522 -1.155017 0.115050 20 6 0 -5.199167 -0.433745 -1.865774 21 8 0 -5.747832 -1.518749 -1.188923 22 8 0 -6.715696 -1.894213 0.828002 23 8 0 -4.925386 -0.489854 -3.020959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562593 0.000000 3 C 2.558831 1.517987 0.000000 4 C 2.912991 2.483762 1.372746 0.000000 5 C 2.511844 2.888178 2.383414 1.394853 0.000000 6 H 3.524101 2.211331 1.074211 2.121317 3.356067 7 H 2.178020 1.084486 2.095168 2.865853 3.347588 8 H 2.170731 1.074082 2.165833 3.374017 3.834392 9 H 1.081513 2.181843 3.251444 3.784528 3.360451 10 H 1.084498 2.174401 3.309534 3.515302 3.004142 11 H 3.985278 3.443534 2.125137 1.073012 2.137062 12 H 3.471002 3.958435 3.345236 2.139334 1.072687 13 C 1.513555 2.554571 2.719103 2.383821 1.375991 14 H 2.210967 3.526908 3.775141 3.353132 2.127989 15 C 2.881698 3.265550 2.920916 3.016062 2.716869 16 H 3.547132 4.092026 3.581273 3.274724 2.716536 17 C 3.164705 2.841477 2.142486 2.656495 3.029221 18 H 4.058235 3.529348 2.421974 2.741495 3.389212 19 C 2.934221 3.559943 3.774753 4.182253 3.794888 20 C 3.370081 2.874414 2.768136 3.756381 4.171426 21 O 3.131216 3.232390 3.599707 4.433222 4.435569 22 O 3.500625 4.450177 4.841432 5.130035 4.492209 23 O 4.184107 3.334909 3.245195 4.430617 5.090176 6 7 8 9 10 6 H 0.000000 7 H 2.581618 0.000000 8 H 2.505354 1.737795 0.000000 9 H 4.112697 2.923530 2.292745 0.000000 10 H 4.243327 2.283756 2.810993 1.739995 0.000000 11 H 2.445649 3.705743 4.269937 4.847866 4.545107 12 H 4.227630 4.356955 4.904709 4.261957 3.845237 13 C 3.785508 3.196761 3.336932 2.153686 2.109065 14 H 4.832171 4.150762 4.207818 2.511477 2.574674 15 C 3.639021 4.288145 3.528283 2.854713 3.903536 16 H 4.323033 5.037289 4.502102 3.624175 4.457035 17 C 2.531415 3.844512 2.954575 3.277738 4.227574 18 H 2.483770 4.407844 3.695104 4.299857 5.076795 19 C 4.465640 4.608349 3.495065 2.360194 3.894327 20 C 2.923661 3.885014 2.430111 3.126793 4.405307 21 O 4.038508 4.266609 2.763920 2.477417 4.103455 22 O 5.602836 5.429945 4.393124 2.751378 4.266455 23 O 3.021846 4.171095 2.634886 3.960703 5.131479 11 12 13 14 15 11 H 0.000000 12 H 2.452507 0.000000 13 C 3.344832 2.127229 0.000000 14 H 4.221693 2.452806 1.073641 0.000000 15 C 3.721327 3.292280 2.272257 2.625434 0.000000 16 H 3.804895 2.934087 2.507365 2.582200 1.062574 17 C 3.235390 3.768281 2.949034 3.654563 1.379085 18 H 2.957252 3.967136 3.686018 4.415109 2.172778 19 C 5.026380 4.453380 2.861104 2.960055 1.471218 20 C 4.437688 5.047619 3.746753 4.415529 2.318089 21 O 5.276278 5.279455 3.598932 3.987651 2.301191 22 O 5.999273 5.019997 3.380955 3.100262 2.432938 23 O 5.003539 6.006174 4.767486 5.515331 3.484333 16 17 18 19 20 16 H 0.000000 17 C 2.185326 0.000000 18 H 2.625740 1.065606 0.000000 19 C 2.208901 2.310041 3.277979 0.000000 20 C 3.322040 1.486683 2.204726 2.297018 0.000000 21 O 3.283829 2.302529 3.253054 1.401755 1.391544 22 O 2.818524 3.478076 4.411241 1.191527 3.418955 23 O 4.461253 2.446869 2.825673 3.418174 1.188510 21 22 23 21 O 0.000000 22 O 2.268418 0.000000 23 O 2.256413 4.471234 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 0.856082 -0.698585 -1.492561 2 6 0 1.016027 0.851918 -1.382752 3 6 0 1.410690 1.293196 0.015031 4 6 0 2.315828 0.529300 0.709020 5 6 0 2.265058 -0.858712 0.580724 6 1 0 1.338452 2.346122 0.215178 7 1 0 1.816584 1.178784 -2.037257 8 1 0 0.114630 1.328893 -1.719842 9 1 0 -0.168342 -0.946271 -1.735205 10 1 0 1.470163 -1.062105 -2.309197 11 1 0 2.892584 0.964432 1.502348 12 1 0 2.803156 -1.475765 1.273800 13 6 0 1.305870 -1.412273 -0.235903 14 1 0 1.094208 -2.463477 -0.182283 15 6 0 -0.398104 -0.726475 1.101745 16 1 0 -0.070708 -1.395318 1.859718 17 6 0 -0.305198 0.649286 1.124696 18 1 0 -0.015333 1.227453 1.971583 19 6 0 -1.503574 -1.098399 0.205034 20 6 0 -1.348349 1.193342 0.215814 21 8 0 -1.960301 0.092646 -0.376112 22 8 0 -1.988186 -2.153716 -0.061788 23 8 0 -1.671684 2.306279 -0.047591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113887 0.9063919 0.6888474 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.6787149273 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.010966 -0.001608 -0.015819 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602680585 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0019 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 0.000210015 -0.001155957 -0.003761932 2 6 0.000468848 -0.001859575 0.006459553 3 6 -0.007712334 -0.004677047 -0.007286953 4 6 0.000768646 0.003213028 0.014134885 5 6 0.005415564 0.002244426 -0.005133106 6 1 0.000950503 -0.000363055 0.000041128 7 1 -0.000283942 -0.001141074 0.000589919 8 1 0.001228586 0.000686857 -0.005420015 9 1 0.003520056 -0.000149642 0.003228437 10 1 0.000136248 0.000502646 0.000053538 11 1 0.000158935 0.000147133 0.000179432 12 1 0.000030392 0.000015120 0.000077172 13 6 -0.011651728 0.002518907 -0.005195010 14 1 0.002625426 -0.000744948 0.001642784 15 6 0.007719630 -0.003673802 0.008835516 16 1 -0.003484701 0.000457943 -0.001762341 17 6 0.006283175 0.008183661 -0.008620472 18 1 -0.000332622 -0.000320820 -0.000426899 19 6 -0.001591876 -0.001043629 -0.002024721 20 6 -0.006930526 -0.002633658 0.006302775 21 8 -0.001083411 -0.002972698 0.001779500 22 8 0.000686530 -0.000138213 0.000666971 23 8 0.002868587 0.002904397 -0.004360162 ------------------------------------------------------------------- Cartesian Forces: Max 0.014134885 RMS 0.004176116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009165117 RMS 0.002212232 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33840 -0.00484 0.00706 0.01461 0.01733 Eigenvalues --- 0.02125 0.02282 0.02748 0.03046 0.03592 Eigenvalues --- 0.03895 0.04355 0.04477 0.04607 0.05024 Eigenvalues --- 0.05357 0.05502 0.05755 0.06268 0.06720 Eigenvalues --- 0.07178 0.07345 0.08150 0.09197 0.09440 Eigenvalues --- 0.10185 0.10614 0.11572 0.11777 0.12114 Eigenvalues --- 0.13138 0.15611 0.16079 0.18842 0.19420 Eigenvalues --- 0.19706 0.21887 0.22739 0.23252 0.24140 Eigenvalues --- 0.27430 0.29092 0.29835 0.30738 0.33072 Eigenvalues --- 0.34021 0.35002 0.39242 0.39437 0.40286 Eigenvalues --- 0.40599 0.40644 0.40664 0.40743 0.40883 Eigenvalues --- 0.41024 0.41820 0.45140 0.52014 0.62017 Eigenvalues --- 0.65778 0.72014 0.78223 Eigenvectors required to have negative eigenvalues: D45 D59 D50 A44 D64 1 0.29437 0.25381 -0.21688 -0.20500 -0.19946 R15 R19 D31 A23 R8 1 -0.19256 0.17234 -0.17195 -0.17099 0.16907 RFO step: Lambda0=9.838647497D-04 Lambda=-5.56748427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.03048545 RMS(Int)= 0.00059406 Iteration 2 RMS(Cart)= 0.00088961 RMS(Int)= 0.00016979 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95287 -0.00332 0.00000 -0.00873 -0.00881 2.94406 R2 2.04376 -0.00491 0.00000 -0.01093 -0.01097 2.03279 R3 2.04941 -0.00012 0.00000 0.00021 0.00021 2.04962 R4 2.86020 0.00250 0.00000 -0.00143 -0.00144 2.85877 R5 2.86858 0.00126 0.00000 -0.00266 -0.00270 2.86588 R6 2.04938 -0.00016 0.00000 -0.00042 -0.00042 2.04896 R7 2.02972 0.00155 0.00000 0.00504 0.00502 2.03475 R8 2.59411 0.00902 0.00000 0.02427 0.02428 2.61839 R9 2.02997 0.00000 0.00000 0.00018 0.00018 2.03015 R10 2.63589 -0.00778 0.00000 -0.00590 -0.00584 2.63005 R11 2.02770 0.00016 0.00000 0.00003 0.00003 2.02773 R12 2.02708 0.00006 0.00000 0.00065 0.00065 2.02773 R13 2.60025 0.00139 0.00000 -0.00508 -0.00502 2.59522 R14 4.97921 -0.00141 0.00000 0.10192 0.10221 5.08142 R15 5.90878 -0.00372 0.00000 0.16778 0.16784 6.07662 R16 7.48464 0.00356 0.00000 0.20660 0.20636 7.69101 R17 2.02889 0.00017 0.00000 0.00044 0.00044 2.02933 R18 2.00797 0.00018 0.00000 0.00023 0.00023 2.00820 R19 2.60609 0.00569 0.00000 0.00108 0.00102 2.60711 R20 2.78020 0.00270 0.00000 0.00242 0.00240 2.78260 R21 2.01370 -0.00016 0.00000 -0.00104 -0.00104 2.01266 R22 2.80942 0.00051 0.00000 0.01619 0.01617 2.82560 R23 2.64893 -0.00010 0.00000 0.00037 0.00041 2.64934 R24 2.25166 0.00014 0.00000 -0.00029 -0.00029 2.25137 R25 2.62964 0.00264 0.00000 0.00601 0.00607 2.63571 R26 2.24596 0.00286 0.00000 0.00415 0.00421 2.25017 A1 1.91768 0.00232 0.00000 0.00272 0.00245 1.92013 A2 1.90452 -0.00051 0.00000 -0.00166 -0.00134 1.90318 A3 1.95964 0.00026 0.00000 0.00159 0.00125 1.96089 A4 1.86569 0.00029 0.00000 -0.00028 -0.00036 1.86533 A5 1.93882 -0.00326 0.00000 0.00067 0.00107 1.93989 A6 1.87431 0.00089 0.00000 -0.00333 -0.00336 1.87095 A7 1.96035 -0.00079 0.00000 0.00623 0.00609 1.96643 A8 1.90945 -0.00070 0.00000 -0.00800 -0.00787 1.90158 A9 1.90994 0.00130 0.00000 0.01221 0.01208 1.92202 A10 1.85062 0.00160 0.00000 0.00424 0.00423 1.85485 A11 1.95852 -0.00136 0.00000 -0.00980 -0.00979 1.94873 A12 1.87157 -0.00003 0.00000 -0.00603 -0.00585 1.86571 A13 2.06596 -0.00058 0.00000 0.00076 0.00052 2.06649 A14 2.02531 -0.00050 0.00000 -0.00557 -0.00547 2.01983 A15 2.08931 0.00042 0.00000 0.00275 0.00287 2.09218 A16 2.07515 -0.00115 0.00000 -0.00673 -0.00688 2.06827 A17 2.09732 0.00079 0.00000 0.00254 0.00262 2.09993 A18 2.08415 0.00028 0.00000 0.00391 0.00398 2.08813 A19 2.08832 -0.00041 0.00000 -0.00061 -0.00057 2.08775 A20 2.07178 0.00089 0.00000 0.00661 0.00650 2.07828 A21 2.09639 -0.00047 0.00000 -0.00426 -0.00422 2.09216 A22 2.13471 -0.00244 0.00000 0.00345 0.00320 2.13791 A23 1.63159 -0.00395 0.00000 -0.02633 -0.02668 1.60492 A24 1.64673 -0.00270 0.00000 -0.02764 -0.02795 1.61878 A25 2.10623 -0.00021 0.00000 -0.00073 -0.00086 2.10537 A26 2.03148 -0.00041 0.00000 -0.00309 -0.00303 2.02845 A27 2.09633 -0.00027 0.00000 0.00318 0.00324 2.09958 A28 2.20845 -0.00024 0.00000 0.00874 0.00888 2.21733 A29 2.10270 -0.00080 0.00000 -0.00893 -0.00904 2.09366 A30 1.88910 0.00019 0.00000 0.00930 0.00900 1.89809 A31 2.18073 0.00280 0.00000 0.03353 0.03355 2.21429 A32 1.88349 -0.00281 0.00000 -0.01335 -0.01351 1.86998 A33 2.06938 0.00016 0.00000 -0.01824 -0.01801 2.05137 A34 1.85742 0.00100 0.00000 0.00317 0.00306 1.86048 A35 2.29962 -0.00096 0.00000 -0.00137 -0.00131 2.29831 A36 2.12609 -0.00005 0.00000 -0.00181 -0.00175 2.12434 A37 1.43664 0.00105 0.00000 -0.00068 -0.00025 1.43640 A38 0.87536 -0.00344 0.00000 -0.02693 -0.02691 0.84845 A39 1.85371 0.00307 0.00000 0.00743 0.00713 1.86084 A40 2.30374 -0.00537 0.00000 -0.02279 -0.02278 2.28097 A41 2.12561 0.00226 0.00000 0.01524 0.01549 2.14110 A42 1.93098 -0.00159 0.00000 -0.00688 -0.00697 1.92401 A43 0.58744 -0.00014 0.00000 -0.02471 -0.02438 0.56306 A44 1.16893 -0.00387 0.00000 -0.02980 -0.03001 1.13892 D1 2.03606 -0.00204 0.00000 0.04515 0.04531 2.08137 D2 -2.19706 -0.00099 0.00000 0.04904 0.04915 -2.14791 D3 -0.15128 -0.00068 0.00000 0.04419 0.04444 -0.10684 D4 -2.20686 -0.00066 0.00000 0.04539 0.04549 -2.16136 D5 -0.15679 0.00039 0.00000 0.04929 0.04934 -0.10745 D6 1.88899 0.00070 0.00000 0.04444 0.04462 1.93361 D7 -0.13097 0.00028 0.00000 0.04113 0.04120 -0.08978 D8 1.91909 0.00133 0.00000 0.04503 0.04504 1.96413 D9 -2.31831 0.00164 0.00000 0.04017 0.04033 -2.27799 D10 -0.72138 0.00040 0.00000 -0.01222 -0.01195 -0.73333 D11 -0.48006 -0.00019 0.00000 -0.02433 -0.02370 -0.50376 D12 -2.78581 -0.00040 0.00000 -0.01154 -0.01147 -2.79728 D13 -2.54449 -0.00100 0.00000 -0.02365 -0.02322 -2.56770 D14 1.45769 0.00010 0.00000 -0.00774 -0.00780 1.44989 D15 1.69901 -0.00050 0.00000 -0.01985 -0.01955 1.67946 D16 -0.48064 -0.00186 0.00000 -0.02680 -0.02693 -0.50757 D17 2.99226 0.00109 0.00000 -0.02531 -0.02547 2.96679 D18 -2.63589 -0.00265 0.00000 -0.03202 -0.03185 -2.66774 D19 0.83701 0.00030 0.00000 -0.03053 -0.03039 0.80662 D20 1.61290 -0.00176 0.00000 -0.03009 -0.03003 1.58287 D21 -1.19740 0.00119 0.00000 -0.02859 -0.02856 -1.22596 D22 0.68645 0.00080 0.00000 -0.03111 -0.03102 0.65542 D23 -2.92691 -0.00050 0.00000 -0.03479 -0.03468 -2.96159 D24 -1.39831 0.00109 0.00000 -0.02755 -0.02754 -1.42585 D25 1.27152 -0.00021 0.00000 -0.03123 -0.03120 1.24032 D26 2.84696 0.00087 0.00000 -0.01767 -0.01790 2.82905 D27 -0.76640 -0.00042 0.00000 -0.02136 -0.02156 -0.78796 D28 1.77991 0.00031 0.00000 0.02070 0.02056 1.80047 D29 -0.40848 0.00134 0.00000 0.01051 0.01070 -0.39778 D30 -2.43380 0.00016 0.00000 0.01438 0.01436 -2.41943 D31 -0.65041 -0.00146 0.00000 -0.00330 -0.00331 -0.65371 D32 2.73815 -0.00113 0.00000 -0.00252 -0.00253 2.73562 D33 2.98061 0.00014 0.00000 0.00284 0.00283 2.98344 D34 0.08598 0.00048 0.00000 0.00361 0.00361 0.08958 D35 -2.89830 0.00003 0.00000 0.01740 0.01738 -2.88091 D36 -0.00252 -0.00001 0.00000 0.02467 0.02466 0.02214 D37 -0.00177 -0.00022 0.00000 0.01645 0.01643 0.01466 D38 2.89400 -0.00026 0.00000 0.02372 0.02371 2.91771 D39 0.58939 0.00157 0.00000 -0.00923 -0.00924 0.58015 D40 -2.89573 -0.00152 0.00000 -0.01199 -0.01198 -2.90771 D41 -2.79918 0.00154 0.00000 -0.00138 -0.00141 -2.80059 D42 -0.00112 -0.00155 0.00000 -0.00414 -0.00415 -0.00528 D43 -1.34559 0.00327 0.00000 -0.01027 -0.00990 -1.35549 D44 -0.86481 0.00431 0.00000 -0.03140 -0.03117 -0.89599 D45 -0.77043 0.00917 0.00000 0.00827 0.00807 -0.76236 D46 -2.84133 0.00373 0.00000 -0.01953 -0.01984 -2.86117 D47 0.88102 0.00195 0.00000 0.03093 0.03122 0.91224 D48 -0.15988 0.00183 0.00000 0.01607 0.01588 -0.14401 D49 -2.72618 0.00184 0.00000 0.02158 0.02136 -2.70483 D50 2.55112 -0.00044 0.00000 0.03609 0.03601 2.58713 D51 -0.01518 -0.00044 0.00000 0.04159 0.04149 0.02631 D52 2.83279 -0.00100 0.00000 -0.00651 -0.00682 2.82597 D53 -0.32022 -0.00180 0.00000 -0.00743 -0.00758 -0.32781 D54 0.09090 0.00097 0.00000 -0.02988 -0.03009 0.06082 D55 -3.06211 0.00017 0.00000 -0.03080 -0.03085 -3.09297 D56 -0.84418 0.00469 0.00000 -0.00327 -0.00326 -0.84744 D57 -0.06648 -0.00018 0.00000 -0.03823 -0.03819 -0.10467 D58 3.09263 0.00192 0.00000 -0.03006 -0.03000 3.06263 D59 2.83003 0.00359 0.00000 -0.01793 -0.01803 2.81200 D60 -2.67545 -0.00128 0.00000 -0.05289 -0.05296 -2.72842 D61 0.48366 0.00083 0.00000 -0.04472 -0.04477 0.43888 D62 -0.13645 -0.00090 0.00000 0.00612 0.00602 -0.13042 D63 3.01517 -0.00020 0.00000 0.00693 0.00670 3.02187 D64 1.25979 -0.00333 0.00000 -0.00899 -0.00902 1.25077 D65 0.12687 0.00081 0.00000 0.01904 0.01918 0.14605 D66 -3.03004 -0.00113 0.00000 0.01144 0.01134 -3.01870 D67 1.62675 -0.00266 0.00000 0.03418 0.03393 1.66068 D68 -1.49505 -0.00027 0.00000 0.04356 0.04340 -1.45165 Item Value Threshold Converged? Maximum Force 0.009165 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.148056 0.001800 NO RMS Displacement 0.030633 0.001200 NO Predicted change in Energy=-1.251761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238386 -1.433544 0.713069 2 6 0 -2.654452 -0.848014 -0.607280 3 6 0 -2.902546 0.641668 -0.746018 4 6 0 -2.826354 1.431103 0.390142 5 6 0 -3.305534 0.915245 1.590676 6 1 0 -2.676878 1.064476 -1.707497 7 1 0 -1.577987 -0.977801 -0.604276 8 1 0 -3.033207 -1.394458 -1.454224 9 1 0 -3.974210 -2.185436 0.488639 10 1 0 -2.443900 -1.925062 1.264053 11 1 0 -2.623511 2.481517 0.307247 12 1 0 -3.480822 1.574635 2.418849 13 6 0 -3.810705 -0.361584 1.614123 14 1 0 -4.376447 -0.704917 2.459858 15 6 0 -5.611735 0.219297 0.313323 16 1 0 -6.007168 0.802427 1.108880 17 6 0 -5.075511 0.683011 -0.870230 18 1 0 -5.083550 1.687079 -1.225364 19 6 0 -6.078269 -1.162781 0.112263 20 6 0 -5.227439 -0.408756 -1.880532 21 8 0 -5.725545 -1.518001 -1.197291 22 8 0 -6.637348 -1.923834 0.838623 23 8 0 -4.975626 -0.430228 -3.044141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557930 0.000000 3 C 2.558951 1.516559 0.000000 4 C 2.912087 2.493747 1.385593 0.000000 5 C 2.508289 2.892058 2.386919 1.391764 0.000000 6 H 3.523427 2.206490 1.074306 2.134677 3.360866 7 H 2.167954 1.084265 2.096956 2.889654 3.374294 8 H 2.177335 1.076741 2.159731 3.380572 3.831489 9 H 1.075708 2.175201 3.265787 3.795607 3.357952 10 H 1.084611 2.169389 3.292240 3.489102 2.986041 11 H 3.983775 3.452983 2.138286 1.073027 2.136715 12 H 3.466641 3.963530 3.349808 2.136489 1.073029 13 C 1.512793 2.551110 2.720576 2.383444 1.373332 14 H 2.208473 3.520380 3.776680 3.353967 2.127735 15 C 2.919668 3.276001 2.939440 3.038539 2.726635 16 H 3.580836 4.112160 3.620106 3.321053 2.746576 17 C 3.218954 2.876579 2.176905 2.684564 3.040199 18 H 4.111015 3.565002 2.465652 2.787529 3.418648 19 C 2.915342 3.512740 3.752053 4.168981 3.767222 20 C 3.425389 2.904200 2.792068 3.782360 4.182820 21 O 3.137287 3.198219 3.582896 4.429725 4.421527 22 O 3.436436 4.371668 4.800171 5.097099 4.441502 23 O 4.259258 3.391266 3.275362 4.458499 5.106960 6 7 8 9 10 6 H 0.000000 7 H 2.568181 0.000000 8 H 2.497493 1.735995 0.000000 9 H 4.131345 2.897366 2.299099 0.000000 10 H 4.221578 2.266663 2.831582 1.735198 0.000000 11 H 2.463746 3.727046 4.277126 4.861866 4.512834 12 H 4.234775 4.390330 4.900670 4.255265 3.828399 13 C 3.788452 3.207187 3.329578 2.149392 2.105984 14 H 4.835921 4.158697 4.195212 2.497887 2.579427 15 C 3.662161 4.306524 3.518129 2.914612 3.941743 16 H 4.369379 5.071662 4.498916 3.666734 4.490006 17 C 2.569041 3.880940 2.971183 3.359669 4.275814 18 H 2.532224 4.447056 3.708389 4.377764 5.119816 19 C 4.454398 4.560722 3.432195 2.369503 3.887973 20 C 2.950545 3.907830 2.442949 3.215610 4.464940 21 O 4.027887 4.224419 2.707391 2.520913 4.122270 22 O 5.576562 5.345472 4.304326 2.698746 4.214974 23 O 3.050410 4.218616 2.688971 4.069905 5.215813 11 12 13 14 15 11 H 0.000000 12 H 2.452811 0.000000 13 C 3.346727 2.122582 0.000000 14 H 4.226095 2.449527 1.073876 0.000000 15 C 3.747954 3.288004 2.296348 2.643430 0.000000 16 H 3.861488 2.948686 2.536660 2.599323 1.062694 17 C 3.260886 3.762455 2.977066 3.674850 1.379624 18 H 3.005299 3.982671 3.725567 4.450000 2.191100 19 C 5.025364 4.422728 2.835375 2.935480 1.472487 20 C 4.463238 5.046701 3.771204 4.432932 2.314116 21 O 5.280378 5.261145 3.592765 3.981948 2.305018 22 O 5.983341 4.969915 3.321436 3.037407 2.433276 23 O 5.024191 6.008176 4.802206 5.543328 3.478373 16 17 18 19 20 16 H 0.000000 17 C 2.190689 0.000000 18 H 2.661648 1.065053 0.000000 19 C 2.204619 2.319000 3.301577 0.000000 20 C 3.318361 1.495242 2.200562 2.294275 0.000000 21 O 3.283614 2.318182 3.268866 1.401972 1.394759 22 O 2.811168 3.486424 4.439935 1.191373 3.417179 23 O 4.453212 2.444416 2.793311 3.422768 1.190738 21 22 23 21 O 0.000000 22 O 2.267384 0.000000 23 O 2.270790 4.479737 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 0.904199 -0.732434 -1.471044 2 6 0 0.972708 0.823049 -1.416973 3 6 0 1.357943 1.343806 -0.045712 4 6 0 2.299006 0.638255 0.686728 5 6 0 2.283473 -0.752002 0.623887 6 1 0 1.253488 2.403458 0.096985 7 1 0 1.742537 1.165568 -2.099378 8 1 0 0.042767 1.246828 -1.756075 9 1 0 -0.090240 -1.048301 -1.732707 10 1 0 1.564125 -1.088727 -2.254584 11 1 0 2.867057 1.128491 1.453783 12 1 0 2.828837 -1.321882 1.351353 13 6 0 1.358022 -1.373544 -0.178153 14 1 0 1.181002 -2.428533 -0.083967 15 6 0 -0.392371 -0.695720 1.144682 16 1 0 -0.064000 -1.341446 1.922197 17 6 0 -0.347499 0.683140 1.134924 18 1 0 -0.090941 1.319929 1.949182 19 6 0 -1.440812 -1.141847 0.211966 20 6 0 -1.416621 1.152273 0.200771 21 8 0 -1.949295 0.012137 -0.400645 22 8 0 -1.849638 -2.227308 -0.060077 23 8 0 -1.788934 2.252016 -0.063434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017217 0.9064949 0.6902057 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3840395471 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.013287 0.002197 -0.020540 Ang= 2.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602753040 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0020 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 0.000802401 0.001114772 -0.002641624 2 6 -0.000311705 -0.001968803 0.002064586 3 6 -0.003287703 0.005237392 0.004550925 4 6 0.000005854 -0.003790597 -0.002778619 5 6 0.003645712 0.000467464 0.000020681 6 1 0.000027340 0.000460711 0.000348846 7 1 0.000054989 0.000047487 -0.000090246 8 1 0.001045426 0.000285313 -0.003013560 9 1 0.000044139 -0.003045630 0.002488120 10 1 -0.000140920 0.000525462 0.000371803 11 1 -0.000467595 -0.000075127 -0.000387422 12 1 0.000282047 0.000096814 0.000013129 13 6 -0.009525017 0.002696831 -0.002978273 14 1 0.002235912 -0.000139985 0.001352176 15 6 0.007623541 -0.001694276 0.006071944 16 1 -0.001448887 0.000788493 -0.000912507 17 6 0.001180381 -0.004048304 -0.008184740 18 1 0.000009827 0.000791831 0.002544234 19 6 -0.002301528 0.000243942 -0.003976639 20 6 -0.000117751 0.001307104 0.005016703 21 8 0.000201262 0.001410543 -0.001202536 22 8 0.000501101 -0.000084045 0.001132556 23 8 -0.000058827 -0.000627391 0.000190463 ------------------------------------------------------------------- Cartesian Forces: Max 0.009525017 RMS 0.002689568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008529010 RMS 0.001959644 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33443 -0.00528 0.00683 0.01456 0.01717 Eigenvalues --- 0.02144 0.02292 0.02784 0.03171 0.03589 Eigenvalues --- 0.03921 0.04394 0.04487 0.04595 0.05012 Eigenvalues --- 0.05373 0.05490 0.05806 0.06293 0.06767 Eigenvalues --- 0.07172 0.07346 0.08315 0.09179 0.09436 Eigenvalues --- 0.10202 0.10547 0.11609 0.11769 0.12105 Eigenvalues --- 0.13105 0.15568 0.16317 0.18729 0.19415 Eigenvalues --- 0.19677 0.21810 0.22727 0.23319 0.24093 Eigenvalues --- 0.27373 0.29137 0.29718 0.30758 0.33022 Eigenvalues --- 0.33907 0.35002 0.39181 0.39511 0.40297 Eigenvalues --- 0.40598 0.40641 0.40665 0.40743 0.40884 Eigenvalues --- 0.41022 0.42122 0.45222 0.51864 0.61937 Eigenvalues --- 0.65763 0.71938 0.77765 Eigenvectors required to have negative eigenvalues: D45 D59 D50 A44 D64 1 0.29712 0.25134 -0.21813 -0.20671 -0.20253 R8 R15 D31 R19 A23 1 0.17451 -0.17381 -0.17354 0.17266 -0.16999 RFO step: Lambda0=6.321301439D-04 Lambda=-5.96748255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.02765821 RMS(Int)= 0.00056814 Iteration 2 RMS(Cart)= 0.00079527 RMS(Int)= 0.00023262 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00023262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94406 -0.00050 0.00000 0.00108 0.00103 2.94509 R2 2.03279 0.00034 0.00000 0.00771 0.00796 2.04076 R3 2.04962 -0.00015 0.00000 0.00085 0.00085 2.05047 R4 2.85877 0.00300 0.00000 0.00362 0.00369 2.86246 R5 2.86588 0.00320 0.00000 0.00426 0.00419 2.87007 R6 2.04896 0.00005 0.00000 0.00090 0.00090 2.04986 R7 2.03475 0.00014 0.00000 -0.00045 -0.00076 2.03399 R8 2.61839 -0.00533 0.00000 -0.02625 -0.02634 2.59205 R9 2.03015 -0.00013 0.00000 -0.00004 -0.00004 2.03011 R10 2.63005 -0.00187 0.00000 0.00353 0.00353 2.63359 R11 2.02773 -0.00013 0.00000 0.00002 0.00002 2.02775 R12 2.02773 0.00002 0.00000 -0.00030 -0.00030 2.02743 R13 2.59522 0.00067 0.00000 -0.00709 -0.00699 2.58823 R14 5.08142 -0.00265 0.00000 0.09904 0.09920 5.18062 R15 6.07662 -0.00369 0.00000 0.16920 0.16918 6.24580 R16 7.69101 0.00235 0.00000 0.19460 0.19451 7.88552 R17 2.02933 -0.00007 0.00000 -0.00030 -0.00030 2.02903 R18 2.00820 0.00029 0.00000 0.00047 0.00047 2.00867 R19 2.60711 0.00114 0.00000 -0.00246 -0.00239 2.60472 R20 2.78260 0.00024 0.00000 0.00824 0.00824 2.79084 R21 2.01266 -0.00010 0.00000 -0.00141 -0.00141 2.01125 R22 2.82560 -0.00366 0.00000 -0.02823 -0.02821 2.79739 R23 2.64934 -0.00095 0.00000 -0.00268 -0.00277 2.64657 R24 2.25137 0.00051 0.00000 0.00054 0.00054 2.25191 R25 2.63571 -0.00184 0.00000 -0.00373 -0.00373 2.63198 R26 2.25017 -0.00103 0.00000 -0.00398 -0.00388 2.24629 A1 1.92013 0.00203 0.00000 0.00911 0.00893 1.92906 A2 1.90318 -0.00043 0.00000 -0.00185 -0.00155 1.90163 A3 1.96089 -0.00050 0.00000 0.00109 0.00063 1.96152 A4 1.86533 0.00026 0.00000 -0.00682 -0.00685 1.85848 A5 1.93989 -0.00205 0.00000 0.01310 0.01329 1.95318 A6 1.87095 0.00070 0.00000 -0.01605 -0.01609 1.85485 A7 1.96643 -0.00084 0.00000 -0.00136 -0.00137 1.96506 A8 1.90158 -0.00005 0.00000 -0.00480 -0.00464 1.89693 A9 1.92202 0.00061 0.00000 0.01242 0.01207 1.93409 A10 1.85485 0.00071 0.00000 -0.00131 -0.00136 1.85348 A11 1.94873 -0.00015 0.00000 0.00235 0.00233 1.95106 A12 1.86571 -0.00026 0.00000 -0.00859 -0.00833 1.85738 A13 2.06649 0.00040 0.00000 0.00846 0.00831 2.07480 A14 2.01983 0.00019 0.00000 -0.00463 -0.00464 2.01519 A15 2.09218 -0.00089 0.00000 0.00207 0.00213 2.09432 A16 2.06827 0.00112 0.00000 0.00692 0.00677 2.07503 A17 2.09993 -0.00074 0.00000 -0.00332 -0.00325 2.09668 A18 2.08813 -0.00040 0.00000 -0.00380 -0.00373 2.08440 A19 2.08775 -0.00017 0.00000 -0.00421 -0.00425 2.08350 A20 2.07828 -0.00005 0.00000 -0.00188 -0.00187 2.07641 A21 2.09216 0.00010 0.00000 0.00364 0.00360 2.09576 A22 2.13791 -0.00405 0.00000 -0.00581 -0.00610 2.13182 A23 1.60492 -0.00618 0.00000 -0.04846 -0.04836 1.55656 A24 1.61878 -0.00411 0.00000 -0.03984 -0.04019 1.57859 A25 2.10537 -0.00114 0.00000 -0.00558 -0.00557 2.09980 A26 2.02845 0.00043 0.00000 -0.00205 -0.00215 2.02630 A27 2.09958 0.00008 0.00000 0.00149 0.00138 2.10096 A28 2.21733 -0.00021 0.00000 -0.00201 -0.00200 2.21532 A29 2.09366 0.00110 0.00000 0.01247 0.01227 2.10593 A30 1.89809 -0.00158 0.00000 -0.01490 -0.01487 1.88322 A31 2.21429 -0.00154 0.00000 -0.04203 -0.04270 2.17158 A32 1.86998 0.00084 0.00000 0.01692 0.01696 1.88694 A33 2.05137 0.00171 0.00000 0.03662 0.03702 2.08838 A34 1.86048 -0.00015 0.00000 -0.00117 -0.00122 1.85926 A35 2.29831 -0.00080 0.00000 -0.00327 -0.00326 2.29504 A36 2.12434 0.00093 0.00000 0.00435 0.00436 2.12870 A37 1.43640 -0.00437 0.00000 -0.02167 -0.02210 1.41430 A38 0.84845 -0.00107 0.00000 0.00042 0.00082 0.84927 A39 1.86084 0.00041 0.00000 -0.00441 -0.00451 1.85632 A40 2.28097 0.00096 0.00000 0.02488 0.02463 2.30560 A41 2.14110 -0.00138 0.00000 -0.02004 -0.01985 2.12125 A42 1.92401 0.00024 0.00000 0.00192 0.00193 1.92594 A43 0.56306 0.00043 0.00000 -0.01653 -0.01632 0.54674 A44 1.13892 -0.00490 0.00000 -0.02971 -0.02961 1.10932 D1 2.08137 -0.00116 0.00000 0.06074 0.06075 2.14212 D2 -2.14791 -0.00081 0.00000 0.05516 0.05523 -2.09268 D3 -0.10684 -0.00081 0.00000 0.04907 0.04928 -0.05756 D4 -2.16136 0.00007 0.00000 0.05663 0.05667 -2.10469 D5 -0.10745 0.00041 0.00000 0.05106 0.05114 -0.05631 D6 1.93361 0.00042 0.00000 0.04497 0.04520 1.97881 D7 -0.08978 0.00035 0.00000 0.03610 0.03606 -0.05372 D8 1.96413 0.00069 0.00000 0.03052 0.03054 1.99467 D9 -2.27799 0.00069 0.00000 0.02443 0.02459 -2.25339 D10 -0.73333 0.00067 0.00000 -0.01987 -0.01956 -0.75288 D11 -0.50376 -0.00060 0.00000 -0.03166 -0.03103 -0.53478 D12 -2.79728 -0.00006 0.00000 -0.01865 -0.01854 -2.81582 D13 -2.56770 -0.00134 0.00000 -0.03045 -0.03001 -2.59771 D14 1.44989 0.00004 0.00000 -0.00244 -0.00226 1.44763 D15 1.67946 -0.00123 0.00000 -0.01423 -0.01373 1.66573 D16 -0.50757 -0.00058 0.00000 -0.02377 -0.02389 -0.53146 D17 2.96679 0.00144 0.00000 -0.00430 -0.00441 2.96238 D18 -2.66774 -0.00133 0.00000 -0.04639 -0.04639 -2.71413 D19 0.80662 0.00068 0.00000 -0.02692 -0.02691 0.77971 D20 1.58287 -0.00095 0.00000 -0.03585 -0.03577 1.54710 D21 -1.22596 0.00107 0.00000 -0.01638 -0.01628 -1.24224 D22 0.65542 0.00078 0.00000 -0.03256 -0.03244 0.62298 D23 -2.96159 -0.00010 0.00000 -0.01964 -0.01949 -2.98108 D24 -1.42585 0.00086 0.00000 -0.02507 -0.02512 -1.45097 D25 1.24032 -0.00002 0.00000 -0.01216 -0.01217 1.22815 D26 2.82905 0.00083 0.00000 -0.01526 -0.01558 2.81347 D27 -0.78796 -0.00005 0.00000 -0.00235 -0.00263 -0.79059 D28 1.80047 0.00126 0.00000 0.00913 0.00893 1.80941 D29 -0.39778 0.00201 0.00000 -0.00022 -0.00027 -0.39806 D30 -2.41943 0.00138 0.00000 0.00515 0.00502 -2.41441 D31 -0.65371 -0.00075 0.00000 0.01370 0.01367 -0.64004 D32 2.73562 -0.00060 0.00000 0.01511 0.01514 2.75076 D33 2.98344 -0.00015 0.00000 0.00198 0.00189 2.98532 D34 0.08958 0.00000 0.00000 0.00340 0.00336 0.09294 D35 -2.88091 -0.00020 0.00000 0.00814 0.00818 -2.87273 D36 0.02214 -0.00077 0.00000 -0.00284 -0.00278 0.01936 D37 0.01466 -0.00040 0.00000 0.00680 0.00678 0.02143 D38 2.91771 -0.00098 0.00000 -0.00419 -0.00419 2.91352 D39 0.58015 0.00155 0.00000 0.00725 0.00733 0.58749 D40 -2.90771 -0.00050 0.00000 -0.01376 -0.01373 -2.92144 D41 -2.80059 0.00093 0.00000 -0.00486 -0.00481 -2.80540 D42 -0.00528 -0.00111 0.00000 -0.02586 -0.02587 -0.03115 D43 -1.35549 0.00168 0.00000 -0.00580 -0.00526 -1.36075 D44 -0.89599 0.00474 0.00000 -0.00029 0.00000 -0.89598 D45 -0.76236 0.00853 0.00000 0.00533 0.00571 -0.75665 D46 -2.86117 0.00240 0.00000 -0.01163 -0.01151 -2.87268 D47 0.91224 0.00231 0.00000 0.03340 0.03336 0.94560 D48 -0.14401 0.00241 0.00000 0.05235 0.05177 -0.09224 D49 -2.70483 -0.00012 0.00000 0.01552 0.01573 -2.68910 D50 2.58713 0.00080 0.00000 0.04319 0.04239 2.62952 D51 0.02631 -0.00173 0.00000 0.00636 0.00635 0.03266 D52 2.82597 0.00077 0.00000 -0.01136 -0.01157 2.81441 D53 -0.32781 -0.00169 0.00000 -0.02013 -0.02028 -0.34809 D54 0.06082 0.00254 0.00000 0.00040 0.00048 0.06130 D55 -3.09297 0.00009 0.00000 -0.00837 -0.00823 -3.10120 D56 -0.84744 0.00430 0.00000 -0.00081 -0.00090 -0.84833 D57 -0.10467 0.00026 0.00000 -0.01076 -0.01077 -0.11544 D58 3.06263 0.00114 0.00000 -0.02984 -0.02987 3.03276 D59 2.81200 0.00327 0.00000 -0.00394 -0.00450 2.80751 D60 -2.72842 -0.00077 0.00000 -0.01389 -0.01437 -2.74279 D61 0.43888 0.00011 0.00000 -0.03297 -0.03347 0.40542 D62 -0.13042 -0.00239 0.00000 -0.00746 -0.00748 -0.13791 D63 3.02187 -0.00022 0.00000 0.00030 0.00027 3.02214 D64 1.25077 -0.00663 0.00000 -0.01715 -0.01750 1.23327 D65 0.14605 0.00141 0.00000 0.01095 0.01094 0.15699 D66 -3.01870 0.00065 0.00000 0.02894 0.02835 -2.99035 D67 1.66068 -0.00504 0.00000 0.02543 0.02592 1.68660 D68 -1.45165 -0.00406 0.00000 0.00336 0.00410 -1.44755 Item Value Threshold Converged? Maximum Force 0.008529 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.135915 0.001800 NO RMS Displacement 0.027734 0.001200 NO Predicted change in Energy=-1.341385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234754 -1.429485 0.730874 2 6 0 -2.663949 -0.861176 -0.603308 3 6 0 -2.890232 0.633976 -0.744718 4 6 0 -2.822440 1.423044 0.375199 5 6 0 -3.309451 0.923216 1.581519 6 1 0 -2.655668 1.047511 -1.708078 7 1 0 -1.589032 -1.006605 -0.611334 8 1 0 -3.050920 -1.405392 -1.447459 9 1 0 -3.947127 -2.216665 0.533121 10 1 0 -2.426115 -1.880948 1.296245 11 1 0 -2.619056 2.472598 0.283118 12 1 0 -3.492980 1.598124 2.395073 13 6 0 -3.818975 -0.347654 1.615626 14 1 0 -4.379502 -0.685224 2.466934 15 6 0 -5.608209 0.203177 0.318169 16 1 0 -6.003264 0.782093 1.117313 17 6 0 -5.077291 0.675361 -0.862949 18 1 0 -5.072179 1.699243 -1.153441 19 6 0 -6.076916 -1.177799 0.085138 20 6 0 -5.235346 -0.377119 -1.891850 21 8 0 -5.724356 -1.501430 -1.231062 22 8 0 -6.629462 -1.955192 0.799562 23 8 0 -5.019904 -0.387612 -3.060800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558472 0.000000 3 C 2.560066 1.518776 0.000000 4 C 2.904037 2.490031 1.371655 0.000000 5 C 2.502874 2.893821 2.381341 1.393634 0.000000 6 H 3.524108 2.205372 1.074287 2.123413 3.356238 7 H 2.165352 1.084740 2.098194 2.897885 3.390082 8 H 2.186209 1.076340 2.163027 3.372586 3.829356 9 H 1.079923 2.185262 3.297886 3.812786 3.371145 10 H 1.085062 2.169056 3.271968 3.452791 2.953811 11 H 3.975654 3.449901 2.123797 1.073037 2.136136 12 H 3.464485 3.965569 3.339337 2.135454 1.072871 13 C 1.514747 2.553715 2.719813 2.380569 1.369631 14 H 2.208682 3.521430 3.777951 3.353295 2.125099 15 C 2.910189 3.263531 2.950036 3.041683 2.720073 16 H 3.564416 4.100231 3.630436 3.328542 2.737158 17 C 3.219564 2.872730 2.190643 2.678879 3.026898 18 H 4.088486 3.557803 2.462264 2.733926 3.345061 19 C 2.925441 3.496077 3.758476 4.176138 3.783157 20 C 3.462445 2.916630 2.799605 3.768582 4.179023 21 O 3.170566 3.189058 3.581724 4.421961 4.429592 22 O 3.435859 4.346287 4.803169 5.107443 4.463089 23 O 4.318455 3.437157 3.308078 4.462444 5.118109 6 7 8 9 10 6 H 0.000000 7 H 2.561241 0.000000 8 H 2.498175 1.730680 0.000000 9 H 4.164815 2.886977 2.320356 0.000000 10 H 4.201728 2.259212 2.853848 1.734515 0.000000 11 H 2.448893 3.737091 4.268514 4.880109 4.474039 12 H 4.223755 4.410001 4.897099 4.269160 3.801259 13 C 3.787713 3.219660 3.330347 2.163664 2.095961 14 H 4.837839 4.167222 4.195980 2.504374 2.572156 15 C 3.679140 4.298992 3.499238 2.942963 3.927586 16 H 4.388585 5.066864 4.481013 3.682598 4.463160 17 C 2.591716 3.880757 2.962662 3.404423 4.269141 18 H 2.563572 4.443851 3.716274 4.409599 5.081376 19 C 4.457865 4.544830 3.399603 2.411624 3.910184 20 C 2.952639 3.915556 2.454902 3.305135 4.507463 21 O 4.017647 4.210680 2.683898 2.604313 4.172494 22 O 5.576336 5.319434 4.261144 2.708187 4.233241 23 O 3.078805 4.260742 2.741467 4.172835 5.285985 11 12 13 14 15 11 H 0.000000 12 H 2.447203 0.000000 13 C 3.342036 2.121288 0.000000 14 H 4.223750 2.450462 1.073717 0.000000 15 C 3.753204 3.276217 2.277755 2.629860 0.000000 16 H 3.873829 2.932593 2.509136 2.571206 1.062941 17 C 3.253682 3.738480 2.961968 3.664180 1.378358 18 H 2.946115 3.885363 3.664429 4.390056 2.165913 19 C 5.032036 4.440526 2.851286 2.965939 1.476849 20 C 4.438057 5.031414 3.782772 4.452684 2.315157 21 O 5.265789 5.266415 3.614597 4.018706 2.306359 22 O 5.996282 5.000923 3.339009 3.074942 2.435827 23 O 5.012650 6.003431 4.828332 5.572659 3.480311 16 17 18 19 20 16 H 0.000000 17 C 2.188665 0.000000 18 H 2.620001 1.064305 0.000000 19 C 2.216300 2.309182 3.289520 0.000000 20 C 3.314895 1.480315 2.209785 2.292991 0.000000 21 O 3.287421 2.300570 3.267364 1.400507 1.392783 22 O 2.825920 3.477497 4.426539 1.191658 3.417246 23 O 4.448801 2.442080 2.827669 3.411539 1.188684 21 22 23 21 O 0.000000 22 O 2.269042 0.000000 23 O 2.254946 4.466585 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 0.940010 -0.766014 -1.451524 2 6 0 0.960417 0.792253 -1.436550 3 6 0 1.349727 1.357612 -0.081749 4 6 0 2.283992 0.691893 0.670185 5 6 0 2.293633 -0.701599 0.652742 6 1 0 1.230432 2.419695 0.027073 7 1 0 1.714462 1.136684 -2.136153 8 1 0 0.021519 1.190386 -1.780745 9 1 0 -0.032346 -1.129136 -1.749685 10 1 0 1.643222 -1.120559 -2.197949 11 1 0 2.836917 1.213494 1.427559 12 1 0 2.837815 -1.233638 1.408951 13 6 0 1.385474 -1.361504 -0.131899 14 1 0 1.233388 -2.417960 -0.015112 15 6 0 -0.382463 -0.694213 1.139829 16 1 0 -0.047113 -1.323977 1.927725 17 6 0 -0.357939 0.683676 1.113494 18 1 0 -0.064339 1.295962 1.933037 19 6 0 -1.437060 -1.147292 0.210513 20 6 0 -1.427553 1.145657 0.200349 21 8 0 -1.950726 0.003349 -0.400708 22 8 0 -1.835897 -2.237076 -0.060321 23 8 0 -1.841299 2.229505 -0.058601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063352 0.9018046 0.6878464 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3610419859 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.006813 0.001216 -0.006168 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602963288 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0018 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 0.000914825 -0.000987990 -0.001787692 2 6 0.001161034 -0.000995415 0.002430872 3 6 -0.001403162 -0.003362626 -0.003518048 4 6 0.001030063 0.002899784 0.005302503 5 6 0.003297555 0.002519742 -0.000316677 6 1 -0.000849942 0.000680411 0.000087185 7 1 -0.000039500 0.000371467 0.000018618 8 1 -0.000643662 -0.000059883 -0.002528065 9 1 0.000211615 0.000496095 0.002622110 10 1 0.000184910 0.000019304 -0.000515165 11 1 -0.000305600 0.000170653 -0.000063551 12 1 0.000591920 -0.000204179 0.000511650 13 6 -0.009248575 -0.001411183 -0.002616989 14 1 0.001801967 -0.000041366 0.001294088 15 6 0.007402080 -0.004865158 0.001822537 16 1 -0.002032129 0.000118784 -0.001433026 17 6 0.000163870 0.008463380 -0.000883292 18 1 0.000309222 -0.000478350 -0.002187563 19 6 -0.000375191 -0.000996326 -0.000895312 20 6 -0.004200141 -0.004176248 0.003054849 21 8 -0.001812728 -0.001547759 0.003625129 22 8 0.000310453 0.000261164 0.000057423 23 8 0.003531118 0.003125701 -0.004081582 ------------------------------------------------------------------- Cartesian Forces: Max 0.009248575 RMS 0.002635518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005012020 RMS 0.001435392 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33237 -0.00521 0.00686 0.01451 0.01817 Eigenvalues --- 0.02145 0.02297 0.02797 0.03217 0.03604 Eigenvalues --- 0.03925 0.04440 0.04478 0.04581 0.05006 Eigenvalues --- 0.05398 0.05507 0.05813 0.06397 0.06892 Eigenvalues --- 0.07164 0.07379 0.08511 0.09120 0.09426 Eigenvalues --- 0.10307 0.10487 0.11640 0.11777 0.12040 Eigenvalues --- 0.13115 0.15502 0.16551 0.18686 0.19364 Eigenvalues --- 0.19657 0.21776 0.22699 0.23368 0.24025 Eigenvalues --- 0.27301 0.29106 0.29570 0.30801 0.33030 Eigenvalues --- 0.33856 0.34978 0.39119 0.39534 0.40298 Eigenvalues --- 0.40597 0.40639 0.40662 0.40744 0.40880 Eigenvalues --- 0.41021 0.42212 0.45256 0.52047 0.61883 Eigenvalues --- 0.65747 0.71741 0.77364 Eigenvectors required to have negative eigenvalues: D45 D59 D50 A44 D64 1 0.29966 0.25308 -0.21131 -0.20864 -0.20375 D31 R19 R8 A23 R15 1 -0.17382 0.17267 0.17158 -0.16952 -0.16430 RFO step: Lambda0=3.038561912D-04 Lambda=-5.57047511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03193128 RMS(Int)= 0.00134766 Iteration 2 RMS(Cart)= 0.00169638 RMS(Int)= 0.00016283 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00016283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94509 -0.00034 0.00000 0.00463 0.00453 2.94962 R2 2.04076 -0.00235 0.00000 -0.00736 -0.00753 2.03323 R3 2.05047 -0.00014 0.00000 -0.00009 -0.00009 2.05038 R4 2.86246 0.00190 0.00000 -0.00001 -0.00002 2.86243 R5 2.87007 0.00119 0.00000 -0.00151 -0.00155 2.86852 R6 2.04986 -0.00009 0.00000 -0.00090 -0.00090 2.04896 R7 2.03399 0.00169 0.00000 0.00930 0.00945 2.04344 R8 2.59205 0.00501 0.00000 0.00099 0.00106 2.59311 R9 2.03011 0.00000 0.00000 -0.00047 -0.00047 2.02964 R10 2.63359 -0.00169 0.00000 0.00077 0.00084 2.63443 R11 2.02775 0.00011 0.00000 0.00029 0.00029 2.02803 R12 2.02743 0.00016 0.00000 0.00039 0.00039 2.02782 R13 2.58823 0.00301 0.00000 0.00015 0.00015 2.58838 R14 5.18062 -0.00091 0.00000 0.08613 0.08613 5.26675 R15 6.24580 -0.00251 0.00000 0.15375 0.15427 6.40008 R16 7.88552 0.00270 0.00000 0.21988 0.21937 8.10489 R17 2.02903 0.00010 0.00000 0.00032 0.00032 2.02936 R18 2.00867 -0.00026 0.00000 0.00075 0.00075 2.00941 R19 2.60472 0.00098 0.00000 -0.00849 -0.00852 2.59620 R20 2.79084 0.00081 0.00000 0.00348 0.00339 2.79423 R21 2.01125 0.00014 0.00000 -0.00068 -0.00068 2.01056 R22 2.79739 0.00088 0.00000 0.01234 0.01242 2.80982 R23 2.64657 -0.00164 0.00000 -0.00763 -0.00765 2.63892 R24 2.25191 -0.00028 0.00000 -0.00079 -0.00079 2.25111 R25 2.63198 0.00279 0.00000 0.01168 0.01174 2.64372 R26 2.24629 0.00241 0.00000 0.00394 0.00431 2.25060 A1 1.92906 0.00146 0.00000 0.01290 0.01274 1.94180 A2 1.90163 -0.00029 0.00000 -0.00455 -0.00449 1.89714 A3 1.96152 0.00081 0.00000 0.00639 0.00634 1.96786 A4 1.85848 0.00009 0.00000 0.00200 0.00199 1.86047 A5 1.95318 -0.00233 0.00000 -0.01188 -0.01180 1.94138 A6 1.85485 0.00019 0.00000 -0.00584 -0.00581 1.84904 A7 1.96506 -0.00071 0.00000 -0.00197 -0.00223 1.96283 A8 1.89693 0.00032 0.00000 0.00029 0.00041 1.89735 A9 1.93409 0.00025 0.00000 0.01655 0.01655 1.95064 A10 1.85348 0.00027 0.00000 0.00239 0.00239 1.85587 A11 1.95106 -0.00001 0.00000 -0.01466 -0.01447 1.93659 A12 1.85738 -0.00007 0.00000 -0.00297 -0.00308 1.85431 A13 2.07480 0.00008 0.00000 0.00642 0.00618 2.08098 A14 2.01519 0.00054 0.00000 0.00924 0.00932 2.02451 A15 2.09432 -0.00069 0.00000 -0.00661 -0.00668 2.08763 A16 2.07503 -0.00052 0.00000 0.00562 0.00565 2.08069 A17 2.09668 0.00041 0.00000 -0.00228 -0.00230 2.09438 A18 2.08440 0.00004 0.00000 -0.00360 -0.00359 2.08081 A19 2.08350 0.00022 0.00000 0.00151 0.00153 2.08504 A20 2.07641 0.00004 0.00000 -0.00051 -0.00056 2.07585 A21 2.09576 -0.00027 0.00000 -0.00034 -0.00031 2.09546 A22 2.13182 -0.00018 0.00000 0.03107 0.03095 2.16277 A23 1.55656 -0.00110 0.00000 -0.01938 -0.01976 1.53680 A24 1.57859 -0.00080 0.00000 -0.02388 -0.02388 1.55471 A25 2.09980 -0.00078 0.00000 -0.00624 -0.00643 2.09337 A26 2.02630 0.00042 0.00000 0.00097 0.00098 2.02728 A27 2.10096 -0.00035 0.00000 -0.00051 -0.00049 2.10047 A28 2.21532 -0.00111 0.00000 -0.00109 -0.00110 2.21423 A29 2.10593 -0.00140 0.00000 -0.00896 -0.00889 2.09704 A30 1.88322 0.00190 0.00000 0.00796 0.00794 1.89116 A31 2.17158 0.00411 0.00000 0.04607 0.04622 2.21781 A32 1.88694 -0.00260 0.00000 -0.00688 -0.00682 1.88012 A33 2.08838 -0.00110 0.00000 -0.02653 -0.02690 2.06148 A34 1.85926 0.00004 0.00000 0.00068 0.00062 1.85988 A35 2.29504 -0.00027 0.00000 -0.00324 -0.00321 2.29183 A36 2.12870 0.00023 0.00000 0.00254 0.00257 2.13127 A37 1.41430 0.00159 0.00000 -0.01308 -0.01263 1.40167 A38 0.84927 -0.00298 0.00000 -0.02551 -0.02529 0.82398 A39 1.85632 0.00159 0.00000 -0.00012 -0.00036 1.85597 A40 2.30560 -0.00472 0.00000 -0.01368 -0.01385 2.29175 A41 2.12125 0.00312 0.00000 0.01386 0.01421 2.13545 A42 1.92594 -0.00090 0.00000 -0.00210 -0.00198 1.92396 A43 0.54674 0.00006 0.00000 -0.01728 -0.01707 0.52967 A44 1.10932 -0.00225 0.00000 -0.04360 -0.04389 1.06543 D1 2.14212 -0.00094 0.00000 0.03728 0.03737 2.17949 D2 -2.09268 -0.00082 0.00000 0.03924 0.03927 -2.05342 D3 -0.05756 -0.00057 0.00000 0.04522 0.04530 -0.01226 D4 -2.10469 -0.00017 0.00000 0.04439 0.04442 -2.06027 D5 -0.05631 -0.00005 0.00000 0.04636 0.04632 -0.01000 D6 1.97881 0.00020 0.00000 0.05234 0.05235 2.03116 D7 -0.05372 0.00038 0.00000 0.03809 0.03813 -0.01558 D8 1.99467 0.00049 0.00000 0.04005 0.04003 2.03469 D9 -2.25339 0.00074 0.00000 0.04603 0.04606 -2.20733 D10 -0.75288 0.00095 0.00000 0.00600 0.00593 -0.74696 D11 -0.53478 0.00063 0.00000 -0.00869 -0.00853 -0.54332 D12 -2.81582 0.00045 0.00000 0.00334 0.00323 -2.81259 D13 -2.59771 0.00014 0.00000 -0.01134 -0.01123 -2.60894 D14 1.44763 0.00138 0.00000 0.01536 0.01510 1.46273 D15 1.66573 0.00107 0.00000 0.00067 0.00064 1.66638 D16 -0.53146 -0.00135 0.00000 -0.02303 -0.02308 -0.55454 D17 2.96238 0.00086 0.00000 -0.00551 -0.00560 2.95678 D18 -2.71413 -0.00211 0.00000 -0.03589 -0.03570 -2.74984 D19 0.77971 0.00010 0.00000 -0.01837 -0.01822 0.76148 D20 1.54710 -0.00113 0.00000 -0.02868 -0.02869 1.51841 D21 -1.24224 0.00108 0.00000 -0.01116 -0.01121 -1.25345 D22 0.62298 0.00059 0.00000 -0.03766 -0.03761 0.58537 D23 -2.98108 0.00026 0.00000 -0.01968 -0.01956 -3.00064 D24 -1.45097 0.00042 0.00000 -0.03842 -0.03838 -1.48935 D25 1.22815 0.00010 0.00000 -0.02044 -0.02032 1.20782 D26 2.81347 0.00036 0.00000 -0.02872 -0.02873 2.78475 D27 -0.79059 0.00003 0.00000 -0.01074 -0.01068 -0.80127 D28 1.80941 0.00011 0.00000 0.00495 0.00476 1.81417 D29 -0.39806 0.00087 0.00000 0.00595 0.00609 -0.39197 D30 -2.41441 0.00059 0.00000 0.01242 0.01238 -2.40204 D31 -0.64004 -0.00073 0.00000 0.01497 0.01507 -0.62498 D32 2.75076 -0.00043 0.00000 0.01664 0.01665 2.76741 D33 2.98532 -0.00074 0.00000 -0.00829 -0.00810 2.97722 D34 0.09294 -0.00044 0.00000 -0.00663 -0.00651 0.08643 D35 -2.87273 -0.00047 0.00000 -0.00190 -0.00193 -2.87466 D36 0.01936 -0.00056 0.00000 0.00100 0.00102 0.02037 D37 0.02143 -0.00072 0.00000 -0.00337 -0.00333 0.01811 D38 2.91352 -0.00081 0.00000 -0.00047 -0.00038 2.91314 D39 0.58749 0.00119 0.00000 0.00067 0.00061 0.58810 D40 -2.92144 -0.00096 0.00000 -0.01737 -0.01738 -2.93883 D41 -2.80540 0.00117 0.00000 0.00386 0.00384 -2.80156 D42 -0.03115 -0.00098 0.00000 -0.01418 -0.01415 -0.04530 D43 -1.36075 0.00137 0.00000 -0.00624 -0.00656 -1.36731 D44 -0.89598 0.00146 0.00000 -0.02569 -0.02550 -0.92148 D45 -0.75665 0.00497 0.00000 -0.01695 -0.01687 -0.77352 D46 -2.87268 0.00220 0.00000 -0.04980 -0.05037 -2.92305 D47 0.94560 -0.00002 0.00000 0.00267 0.00263 0.94823 D48 -0.09224 0.00096 0.00000 0.03479 0.03508 -0.05717 D49 -2.68910 0.00091 0.00000 0.02315 0.02299 -2.66611 D50 2.62952 -0.00081 0.00000 0.02767 0.02810 2.65762 D51 0.03266 -0.00086 0.00000 0.01603 0.01602 0.04867 D52 2.81441 -0.00086 0.00000 -0.01803 -0.01794 2.79647 D53 -0.34809 -0.00100 0.00000 -0.01901 -0.01898 -0.36707 D54 0.06130 0.00076 0.00000 -0.01335 -0.01337 0.04793 D55 -3.10120 0.00063 0.00000 -0.01432 -0.01441 -3.11561 D56 -0.84833 0.00418 0.00000 0.02572 0.02569 -0.82265 D57 -0.11544 0.00073 0.00000 -0.01245 -0.01244 -0.12788 D58 3.03276 0.00222 0.00000 -0.02452 -0.02460 3.00816 D59 2.80751 0.00219 0.00000 -0.01150 -0.01126 2.79625 D60 -2.74279 -0.00126 0.00000 -0.04967 -0.04938 -2.79217 D61 0.40542 0.00023 0.00000 -0.06175 -0.06154 0.34387 D62 -0.13791 -0.00015 0.00000 0.00566 0.00554 -0.13236 D63 3.02214 -0.00003 0.00000 0.00661 0.00655 3.02869 D64 1.23327 -0.00193 0.00000 -0.03682 -0.03703 1.19624 D65 0.15699 -0.00015 0.00000 0.00403 0.00409 0.16109 D66 -2.99035 -0.00148 0.00000 0.01442 0.01478 -2.97557 D67 1.68660 -0.00148 0.00000 0.03715 0.03704 1.72364 D68 -1.44755 0.00022 0.00000 0.02362 0.02329 -1.42426 Item Value Threshold Converged? Maximum Force 0.005012 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.154531 0.001800 NO RMS Displacement 0.032470 0.001200 NO Predicted change in Energy=-1.091874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238171 -1.425280 0.753722 2 6 0 -2.681149 -0.873270 -0.595844 3 6 0 -2.871901 0.626493 -0.731892 4 6 0 -2.804491 1.414989 0.389137 5 6 0 -3.302321 0.925911 1.595961 6 1 0 -2.633025 1.046323 -1.691184 7 1 0 -1.611693 -1.048839 -0.628512 8 1 0 -3.099432 -1.395034 -1.445608 9 1 0 -3.947043 -2.217590 0.588221 10 1 0 -2.417924 -1.856213 1.318301 11 1 0 -2.592228 2.462859 0.296148 12 1 0 -3.481498 1.605241 2.407073 13 6 0 -3.823835 -0.340078 1.633354 14 1 0 -4.378322 -0.673379 2.490497 15 6 0 -5.609286 0.200426 0.294695 16 1 0 -6.022043 0.762941 1.097123 17 6 0 -5.105017 0.693959 -0.884119 18 1 0 -5.091498 1.709668 -1.200550 19 6 0 -6.038463 -1.196439 0.068958 20 6 0 -5.262048 -0.360724 -1.920375 21 8 0 -5.707245 -1.506161 -1.251821 22 8 0 -6.547688 -1.990072 0.796890 23 8 0 -5.080807 -0.339691 -3.097281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560870 0.000000 3 C 2.559488 1.517954 0.000000 4 C 2.896227 2.494299 1.372215 0.000000 5 C 2.498316 2.902915 2.386172 1.394080 0.000000 6 H 3.528822 2.210638 1.074038 2.119681 3.356751 7 H 2.167420 1.084264 2.098941 2.920416 3.421424 8 H 2.203910 1.081341 2.155860 3.368903 3.831331 9 H 1.075939 2.193557 3.314730 3.813225 3.363451 10 H 1.085015 2.167813 3.251649 3.422505 2.932485 11 H 3.967902 3.454463 2.123046 1.073189 2.134469 12 H 3.460757 3.975057 3.344048 2.136961 1.073078 13 C 1.514734 2.561122 2.726689 2.380630 1.369709 14 H 2.209454 3.527867 3.787184 3.354689 2.125017 15 C 2.911325 3.243434 2.954436 3.057933 2.746217 16 H 3.557553 4.087162 3.645176 3.358430 2.769890 17 C 3.264784 2.900766 2.239315 2.726442 3.074787 18 H 4.133026 3.584274 2.513865 2.800775 3.411144 19 C 2.891869 3.437726 3.740529 4.169010 3.784519 20 C 3.518544 2.945865 2.846030 3.811376 4.226178 21 O 3.181992 3.160398 3.585766 4.433040 4.450674 22 O 3.357642 4.258764 4.763926 5.076635 4.435524 23 O 4.405001 3.507171 3.377549 4.518365 5.176030 6 7 8 9 10 6 H 0.000000 7 H 2.561659 0.000000 8 H 2.497612 1.732300 0.000000 9 H 4.192309 2.881020 2.351915 0.000000 10 H 4.186643 2.256533 2.883805 1.732575 0.000000 11 H 2.440846 3.761446 4.263134 4.881335 4.441797 12 H 4.222322 4.444670 4.898038 4.258989 3.781307 13 C 3.793770 3.242215 3.334322 2.152332 2.091533 14 H 4.846637 4.186099 4.201104 2.487819 2.572218 15 C 3.676599 4.288791 3.445797 2.948900 3.932217 16 H 4.397772 5.070656 4.434411 3.667175 4.460781 17 C 2.624168 3.912288 2.949837 3.462052 4.309815 18 H 2.593229 4.477235 3.696966 4.464620 5.119386 19 C 4.441293 4.483809 3.312289 2.384622 3.886447 20 C 2.990664 3.932874 2.443789 3.386774 4.562296 21 O 4.019831 4.167878 2.617364 2.643898 4.188998 22 O 5.543896 5.223192 4.156121 2.618904 4.164702 23 O 3.144802 4.316533 2.787044 4.288921 5.374769 11 12 13 14 15 11 H 0.000000 12 H 2.445877 0.000000 13 C 3.340874 2.121345 0.000000 14 H 4.223895 2.450176 1.073889 0.000000 15 C 3.771107 3.311062 2.296081 2.664649 0.000000 16 H 3.910872 2.979901 2.517204 2.589657 1.063335 17 C 3.291831 3.781295 3.008045 3.712914 1.373850 18 H 3.008946 3.951955 3.720140 4.450995 2.186703 19 C 5.031761 4.455813 2.843461 2.982199 1.478642 20 C 4.473649 5.075646 3.833781 4.509380 2.311276 21 O 5.277563 5.293608 3.637475 4.057648 2.305157 22 O 5.977040 4.992042 3.292647 3.050923 2.435381 23 O 5.055955 6.052972 4.894782 5.641639 3.475129 16 17 18 19 20 16 H 0.000000 17 C 2.184265 0.000000 18 H 2.653583 1.063943 0.000000 19 C 2.212818 2.313716 3.309660 0.000000 20 C 3.308400 1.486890 2.198581 2.293182 0.000000 21 O 3.281076 2.310501 3.274650 1.396456 1.398996 22 O 2.818780 3.480102 4.449531 1.191238 3.419236 23 O 4.437877 2.442766 2.792415 3.417044 1.190965 21 22 23 21 O 0.000000 22 O 2.266657 0.000000 23 O 2.271299 4.476613 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 0.997176 -0.790066 -1.410212 2 6 0 0.901762 0.766932 -1.464707 3 6 0 1.286079 1.417954 -0.148403 4 6 0 2.256234 0.836589 0.628635 5 6 0 2.343577 -0.553768 0.680948 6 1 0 1.112854 2.475593 -0.078043 7 1 0 1.606360 1.132938 -2.203090 8 1 0 -0.075354 1.097631 -1.789021 9 1 0 0.066116 -1.248131 -1.694728 10 1 0 1.737575 -1.118657 -2.132080 11 1 0 2.781882 1.422381 1.358208 12 1 0 2.920104 -1.017542 1.458140 13 6 0 1.471657 -1.301150 -0.065563 14 1 0 1.390458 -2.360032 0.093858 15 6 0 -0.358022 -0.657080 1.163029 16 1 0 -0.005908 -1.250955 1.971739 17 6 0 -0.423692 0.714358 1.114993 18 1 0 -0.178777 1.395863 1.894444 19 6 0 -1.355871 -1.204384 0.219028 20 6 0 -1.520811 1.082549 0.181393 21 8 0 -1.947271 -0.109287 -0.414297 22 8 0 -1.657179 -2.326544 -0.043685 23 8 0 -2.013530 2.135745 -0.076301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041973 0.8954585 0.6835497 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5951218259 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 0.015283 0.000702 -0.029053 Ang= 3.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603034895 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0019 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 0.002140778 0.000194363 -0.001610543 2 6 -0.002406536 -0.000815579 -0.001644157 3 6 0.003279260 0.002008076 0.001366016 4 6 0.000491617 0.002302322 -0.003740134 5 6 -0.001849681 -0.003197012 0.002201815 6 1 -0.000540430 -0.000132462 -0.000358136 7 1 0.000169896 0.000445459 0.000333276 8 1 0.000421653 -0.000587154 0.002062352 9 1 -0.000314496 -0.002210854 0.000806968 10 1 0.000126365 -0.000463235 -0.000610509 11 1 -0.000260607 0.000107609 -0.000321645 12 1 0.000452996 -0.000044941 0.000175292 13 6 -0.002001151 0.002769575 -0.001276592 14 1 0.000565061 0.000023571 0.000268514 15 6 0.001204809 0.000655502 0.001429729 16 1 -0.000240103 -0.000052410 -0.000526783 17 6 -0.001740574 -0.001620003 -0.002139656 18 1 0.000796409 0.000864687 0.002309176 19 6 -0.000314979 0.001250195 -0.001992430 20 6 -0.000996470 -0.002025204 0.003116907 21 8 -0.000259031 0.000877040 -0.002305159 22 8 -0.000299501 -0.000168666 0.000536932 23 8 0.001574714 -0.000180878 0.001918768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740134 RMS 0.001481090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516849 RMS 0.000960553 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33092 -0.00526 0.00677 0.01457 0.02092 Eigenvalues --- 0.02154 0.02428 0.02798 0.03222 0.03610 Eigenvalues --- 0.04029 0.04444 0.04471 0.04574 0.05004 Eigenvalues --- 0.05398 0.05500 0.05811 0.06358 0.07007 Eigenvalues --- 0.07158 0.07377 0.08564 0.09065 0.09355 Eigenvalues --- 0.10219 0.10533 0.11683 0.11817 0.12156 Eigenvalues --- 0.13257 0.15451 0.16599 0.18569 0.19329 Eigenvalues --- 0.19577 0.21730 0.22661 0.23354 0.24000 Eigenvalues --- 0.27275 0.29079 0.29439 0.30771 0.33077 Eigenvalues --- 0.33922 0.34935 0.39046 0.39524 0.40296 Eigenvalues --- 0.40595 0.40636 0.40658 0.40743 0.40877 Eigenvalues --- 0.41019 0.42087 0.45266 0.51971 0.61876 Eigenvalues --- 0.65720 0.71392 0.76985 Eigenvectors required to have negative eigenvalues: D45 D59 D50 A44 D64 1 0.30448 0.25341 -0.21766 -0.20103 -0.20100 R15 D31 R19 R8 A23 1 -0.17905 -0.17556 0.17269 0.17069 -0.16274 RFO step: Lambda0=2.800504801D-06 Lambda=-5.60260979D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03381561 RMS(Int)= 0.00081226 Iteration 2 RMS(Cart)= 0.00122763 RMS(Int)= 0.00037819 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00037819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94962 -0.00048 0.00000 -0.00512 -0.00527 2.94434 R2 2.03323 0.00210 0.00000 0.01139 0.01185 2.04508 R3 2.05038 -0.00004 0.00000 0.00064 0.00064 2.05102 R4 2.86243 0.00149 0.00000 0.00677 0.00686 2.86929 R5 2.86852 0.00151 0.00000 0.00316 0.00303 2.87155 R6 2.04896 0.00009 0.00000 0.00144 0.00144 2.05040 R7 2.04344 -0.00217 0.00000 -0.00735 -0.00787 2.03557 R8 2.59311 -0.00144 0.00000 0.00136 0.00125 2.59436 R9 2.02964 0.00015 0.00000 0.00002 0.00002 2.02966 R10 2.63443 0.00352 0.00000 0.00613 0.00618 2.64061 R11 2.02803 0.00008 0.00000 0.00005 0.00005 2.02808 R12 2.02782 0.00003 0.00000 0.00031 0.00031 2.02813 R13 2.58838 -0.00064 0.00000 -0.00514 -0.00499 2.58339 R14 5.26675 -0.00071 0.00000 0.09540 0.09587 5.36262 R15 6.40008 -0.00010 0.00000 0.17912 0.17911 6.57918 R16 8.10489 -0.00111 0.00000 0.18638 0.18611 8.29100 R17 2.02936 -0.00008 0.00000 0.00023 0.00023 2.02959 R18 2.00941 -0.00033 0.00000 -0.00040 -0.00040 2.00901 R19 2.59620 -0.00069 0.00000 -0.00380 -0.00380 2.59240 R20 2.79423 -0.00036 0.00000 0.00476 0.00476 2.79899 R21 2.01056 0.00015 0.00000 -0.00129 -0.00129 2.00927 R22 2.80982 0.00042 0.00000 -0.00762 -0.00762 2.80219 R23 2.63892 -0.00033 0.00000 0.00350 0.00349 2.64241 R24 2.25111 0.00057 0.00000 -0.00047 -0.00047 2.25065 R25 2.64372 -0.00229 0.00000 -0.01441 -0.01442 2.62930 R26 2.25060 0.00008 0.00000 -0.00302 -0.00291 2.24769 A1 1.94180 0.00113 0.00000 0.01006 0.00962 1.95142 A2 1.89714 -0.00075 0.00000 -0.00494 -0.00425 1.89288 A3 1.96786 -0.00111 0.00000 -0.00687 -0.00759 1.96027 A4 1.86047 -0.00035 0.00000 -0.00778 -0.00788 1.85259 A5 1.94138 -0.00023 0.00000 0.01448 0.01515 1.95653 A6 1.84904 0.00134 0.00000 -0.00651 -0.00673 1.84231 A7 1.96283 0.00146 0.00000 0.00781 0.00804 1.97087 A8 1.89735 -0.00049 0.00000 -0.00762 -0.00731 1.89004 A9 1.95064 -0.00049 0.00000 -0.00565 -0.00677 1.94386 A10 1.85587 -0.00063 0.00000 -0.00638 -0.00657 1.84930 A11 1.93659 -0.00030 0.00000 0.01209 0.01222 1.94881 A12 1.85431 0.00039 0.00000 -0.00139 -0.00078 1.85353 A13 2.08098 0.00035 0.00000 0.00334 0.00316 2.08414 A14 2.02451 -0.00009 0.00000 -0.00174 -0.00180 2.02271 A15 2.08763 0.00008 0.00000 0.00389 0.00405 2.09169 A16 2.08069 -0.00132 0.00000 -0.00776 -0.00806 2.07263 A17 2.09438 0.00039 0.00000 0.00320 0.00333 2.09771 A18 2.08081 0.00097 0.00000 0.00309 0.00318 2.08399 A19 2.08504 -0.00044 0.00000 -0.00214 -0.00219 2.08284 A20 2.07585 0.00091 0.00000 0.00599 0.00597 2.08182 A21 2.09546 -0.00038 0.00000 -0.00253 -0.00251 2.09295 A22 2.16277 -0.00262 0.00000 -0.04725 -0.04792 2.11485 A23 1.53680 -0.00232 0.00000 -0.05928 -0.05962 1.47717 A24 1.55471 -0.00260 0.00000 -0.06007 -0.06060 1.49411 A25 2.09337 0.00027 0.00000 -0.00245 -0.00242 2.09095 A26 2.02728 -0.00008 0.00000 -0.00313 -0.00339 2.02389 A27 2.10047 -0.00029 0.00000 -0.00294 -0.00304 2.09743 A28 2.21423 0.00000 0.00000 0.00588 0.00586 2.22009 A29 2.09704 0.00037 0.00000 -0.00595 -0.00598 2.09107 A30 1.89116 -0.00063 0.00000 -0.00367 -0.00370 1.88746 A31 2.21781 -0.00200 0.00000 -0.02369 -0.02378 2.19402 A32 1.88012 -0.00015 0.00000 -0.00210 -0.00211 1.87801 A33 2.06148 0.00238 0.00000 0.03013 0.03023 2.09171 A34 1.85988 0.00064 0.00000 0.00136 0.00135 1.86123 A35 2.29183 -0.00064 0.00000 -0.00094 -0.00094 2.29090 A36 2.13127 -0.00001 0.00000 -0.00041 -0.00040 2.13086 A37 1.40167 -0.00112 0.00000 -0.00476 -0.00468 1.39699 A38 0.82398 0.00276 0.00000 0.01110 0.01125 0.83523 A39 1.85597 0.00056 0.00000 0.01004 0.01008 1.86605 A40 2.29175 0.00083 0.00000 -0.01262 -0.01277 2.27898 A41 2.13545 -0.00139 0.00000 0.00255 0.00267 2.13812 A42 1.92396 -0.00043 0.00000 -0.00699 -0.00702 1.91694 A43 0.52967 0.00027 0.00000 -0.02225 -0.02248 0.50719 A44 1.06543 0.00131 0.00000 -0.01073 -0.01131 1.05412 D1 2.17949 0.00019 0.00000 0.05731 0.05741 2.23690 D2 -2.05342 -0.00004 0.00000 0.04920 0.04936 -2.00406 D3 -0.01226 -0.00016 0.00000 0.03948 0.04007 0.02780 D4 -2.06027 -0.00004 0.00000 0.05063 0.05074 -2.00953 D5 -0.01000 -0.00027 0.00000 0.04252 0.04269 0.03269 D6 2.03116 -0.00039 0.00000 0.03280 0.03340 2.06456 D7 -0.01558 0.00046 0.00000 0.03530 0.03533 0.01975 D8 2.03469 0.00023 0.00000 0.02719 0.02727 2.06197 D9 -2.20733 0.00012 0.00000 0.01747 0.01798 -2.18935 D10 -0.74696 -0.00113 0.00000 -0.02856 -0.02766 -0.77461 D11 -0.54332 -0.00089 0.00000 -0.03526 -0.03376 -0.57708 D12 -2.81259 -0.00063 0.00000 -0.02343 -0.02300 -2.83559 D13 -2.60894 -0.00040 0.00000 -0.03013 -0.02911 -2.63805 D14 1.46273 -0.00190 0.00000 -0.01867 -0.01818 1.44456 D15 1.66638 -0.00167 0.00000 -0.02537 -0.02428 1.64210 D16 -0.55454 0.00023 0.00000 -0.02636 -0.02660 -0.58114 D17 2.95678 0.00057 0.00000 -0.00139 -0.00161 2.95517 D18 -2.74984 -0.00023 0.00000 -0.04598 -0.04572 -2.79556 D19 0.76148 0.00011 0.00000 -0.02101 -0.02073 0.74076 D20 1.51841 -0.00046 0.00000 -0.04034 -0.04009 1.47832 D21 -1.25345 -0.00012 0.00000 -0.01537 -0.01510 -1.26855 D22 0.58537 -0.00053 0.00000 -0.02486 -0.02464 0.56074 D23 -3.00064 0.00027 0.00000 -0.01116 -0.01087 -3.01150 D24 -1.48935 -0.00034 0.00000 -0.01591 -0.01605 -1.50540 D25 1.20782 0.00046 0.00000 -0.00221 -0.00227 1.20555 D26 2.78475 -0.00029 0.00000 -0.01678 -0.01755 2.76720 D27 -0.80127 0.00051 0.00000 -0.00308 -0.00377 -0.80504 D28 1.81417 0.00090 0.00000 0.04438 0.04385 1.85802 D29 -0.39197 -0.00041 0.00000 0.02898 0.02885 -0.36312 D30 -2.40204 0.00027 0.00000 0.03123 0.03092 -2.37111 D31 -0.62498 0.00100 0.00000 0.00382 0.00355 -0.62143 D32 2.76741 0.00069 0.00000 0.01003 0.01000 2.77741 D33 2.97722 0.00021 0.00000 -0.00894 -0.00927 2.96795 D34 0.08643 -0.00010 0.00000 -0.00273 -0.00282 0.08361 D35 -2.87466 -0.00050 0.00000 0.00317 0.00341 -2.87124 D36 0.02037 -0.00012 0.00000 0.00880 0.00887 0.02924 D37 0.01811 -0.00026 0.00000 -0.00296 -0.00295 0.01516 D38 2.91314 0.00011 0.00000 0.00267 0.00251 2.91565 D39 0.58810 -0.00012 0.00000 0.00425 0.00459 0.59268 D40 -2.93883 -0.00043 0.00000 -0.02181 -0.02153 -2.96036 D41 -2.80156 0.00025 0.00000 0.00997 0.01013 -2.79143 D42 -0.04530 -0.00006 0.00000 -0.01609 -0.01599 -0.06129 D43 -1.36731 -0.00038 0.00000 -0.01770 -0.01587 -1.38318 D44 -0.92148 -0.00153 0.00000 -0.04860 -0.04813 -0.96961 D45 -0.77352 -0.00100 0.00000 0.01066 0.01025 -0.76327 D46 -2.92305 -0.00101 0.00000 -0.00206 -0.00220 -2.92525 D47 0.94823 0.00101 0.00000 0.06214 0.06270 1.01093 D48 -0.05717 0.00105 0.00000 0.03708 0.03700 -0.02016 D49 -2.66611 -0.00026 0.00000 0.01776 0.01782 -2.64829 D50 2.65762 0.00047 0.00000 0.02577 0.02560 2.68322 D51 0.04867 -0.00085 0.00000 0.00645 0.00641 0.05509 D52 2.79647 0.00023 0.00000 -0.00911 -0.00914 2.78733 D53 -0.36707 -0.00030 0.00000 -0.00864 -0.00862 -0.37569 D54 0.04793 0.00085 0.00000 -0.00206 -0.00210 0.04584 D55 -3.11561 0.00032 0.00000 -0.00159 -0.00157 -3.11718 D56 -0.82265 -0.00184 0.00000 -0.01388 -0.01403 -0.83667 D57 -0.12788 0.00043 0.00000 -0.00979 -0.00980 -0.13768 D58 3.00816 0.00009 0.00000 -0.01430 -0.01407 2.99409 D59 2.79625 -0.00156 0.00000 -0.01325 -0.01351 2.78274 D60 -2.79217 0.00071 0.00000 -0.00916 -0.00928 -2.80145 D61 0.34387 0.00038 0.00000 -0.01367 -0.01356 0.33032 D62 -0.13236 -0.00058 0.00000 -0.00348 -0.00339 -0.13576 D63 3.02869 -0.00010 0.00000 -0.00389 -0.00385 3.02485 D64 1.19624 0.00001 0.00000 -0.00236 -0.00207 1.19417 D65 0.16109 0.00006 0.00000 0.00806 0.00801 0.16909 D66 -2.97557 0.00035 0.00000 0.01213 0.01192 -2.96366 D67 1.72364 -0.00114 0.00000 0.02600 0.02582 1.74946 D68 -1.42426 -0.00152 0.00000 0.02089 0.02099 -1.40327 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.144694 0.001800 NO RMS Displacement 0.034132 0.001200 NO Predicted change in Energy=-1.100793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219628 -1.432340 0.770059 2 6 0 -2.682885 -0.894804 -0.590300 3 6 0 -2.866248 0.605416 -0.747709 4 6 0 -2.807541 1.411905 0.361760 5 6 0 -3.319881 0.931552 1.569797 6 1 0 -2.628058 1.008163 -1.714478 7 1 0 -1.612742 -1.070031 -0.627329 8 1 0 -3.104946 -1.436176 -1.420411 9 1 0 -3.895015 -2.266959 0.634261 10 1 0 -2.380855 -1.813131 1.344037 11 1 0 -2.599726 2.459583 0.257008 12 1 0 -3.511246 1.619958 2.370626 13 6 0 -3.831697 -0.334997 1.622487 14 1 0 -4.377117 -0.661244 2.488272 15 6 0 -5.618805 0.194835 0.306485 16 1 0 -6.047468 0.737659 1.113839 17 6 0 -5.104199 0.707566 -0.857231 18 1 0 -5.078247 1.736493 -1.123981 19 6 0 -6.047143 -1.199030 0.046656 20 6 0 -5.262735 -0.324100 -1.910509 21 8 0 -5.705662 -1.482292 -1.279393 22 8 0 -6.562642 -2.007013 0.753681 23 8 0 -5.082647 -0.264972 -3.084733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558080 0.000000 3 C 2.565335 1.519559 0.000000 4 C 2.902801 2.498572 1.372878 0.000000 5 C 2.497522 2.899544 2.383901 1.397350 0.000000 6 H 3.532553 2.210896 1.074049 2.122730 3.357223 7 H 2.160102 1.085026 2.095922 2.926747 3.427539 8 H 2.193474 1.077175 2.162777 3.372855 3.820168 9 H 1.082210 2.202639 3.349439 3.845894 3.381787 10 H 1.085354 2.162454 3.234251 3.398204 2.909643 11 H 3.974237 3.460745 2.125659 1.073214 2.139373 12 H 3.458812 3.972064 3.342055 2.138698 1.073243 13 C 1.518362 2.555304 2.726591 2.385372 1.367069 14 H 2.210572 3.521730 3.789292 3.359103 2.120930 15 C 2.935754 3.257478 2.975983 3.063907 2.724658 16 H 3.581028 4.109678 3.688227 3.393724 2.772224 17 C 3.283120 2.915751 2.242956 2.693821 3.020666 18 H 4.133201 3.598096 2.512739 2.732927 3.316055 19 C 2.927898 3.437514 3.742344 4.172685 3.781177 20 C 3.547947 2.953690 2.821215 3.768939 4.178980 21 O 3.222284 3.155499 3.564195 4.412354 4.431307 22 O 3.392088 4.253917 4.768888 5.093465 4.451596 23 O 4.437681 3.518202 3.336418 4.457168 5.118952 6 7 8 9 10 6 H 0.000000 7 H 2.555709 0.000000 8 H 2.507726 1.729079 0.000000 9 H 4.224710 2.869323 2.352889 0.000000 10 H 4.168372 2.242427 2.882461 1.732750 0.000000 11 H 2.448301 3.770194 4.271525 4.915312 4.414252 12 H 4.224024 4.452875 4.886410 4.274385 3.757362 13 C 3.793173 3.244335 3.316624 2.170962 2.089822 14 H 4.848632 4.185194 4.182911 2.499620 2.573166 15 C 3.700048 4.303538 3.458591 3.023131 3.948767 16 H 4.445775 5.095705 4.450441 3.727034 4.472536 17 C 2.637518 3.924662 2.984931 3.540405 4.314637 18 H 2.623466 4.486977 3.748015 4.529799 5.095770 19 C 4.434347 4.487183 3.296217 2.473339 3.937256 20 C 2.958863 3.940230 2.476482 3.481554 4.595054 21 O 3.982877 4.164990 2.604944 2.748857 4.248080 22 O 5.537512 5.223661 4.124099 2.682921 4.227701 23 O 3.086013 4.327493 2.837778 4.387407 5.413916 11 12 13 14 15 11 H 0.000000 12 H 2.450146 0.000000 13 C 3.345439 2.117605 0.000000 14 H 4.228146 2.442838 1.074013 0.000000 15 C 3.774436 3.276196 2.281741 2.652330 0.000000 16 H 3.947925 2.964859 2.513754 2.576057 1.063124 17 C 3.253225 3.713356 2.975769 3.687096 1.371840 18 H 2.927978 3.831625 3.658968 4.391936 2.171438 19 C 5.031340 4.447281 2.852718 3.006607 1.481163 20 C 4.420253 5.017489 3.811831 4.499696 2.304591 21 O 5.248404 5.268971 3.639910 4.078536 2.309829 22 O 5.991817 5.008038 3.317910 3.097809 2.436995 23 O 4.975473 5.981907 4.871109 5.631447 3.463993 16 17 18 19 20 16 H 0.000000 17 C 2.185356 0.000000 18 H 2.635318 1.063259 0.000000 19 C 2.211254 2.311117 3.305518 0.000000 20 C 3.299973 1.482857 2.213302 2.282826 0.000000 21 O 3.282161 2.309861 3.283045 1.398304 1.391367 22 O 2.815731 3.477216 4.443296 1.190991 3.408792 23 O 4.423140 2.430651 2.801863 3.407098 1.189424 21 22 23 21 O 0.000000 22 O 2.267849 0.000000 23 O 2.264789 4.467496 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 1.026627 -0.839771 -1.404442 2 6 0 0.924476 0.712819 -1.485941 3 6 0 1.295401 1.399596 -0.182173 4 6 0 2.243320 0.832161 0.632849 5 6 0 2.305997 -0.560913 0.722308 6 1 0 1.123230 2.459090 -0.144636 7 1 0 1.640735 1.063049 -2.221872 8 1 0 -0.044708 1.024573 -1.837790 9 1 0 0.117637 -1.320732 -1.741477 10 1 0 1.810223 -1.168439 -2.079681 11 1 0 2.757718 1.430539 1.360259 12 1 0 2.856332 -1.012023 1.525726 13 6 0 1.449100 -1.318220 -0.026753 14 1 0 1.367065 -2.374451 0.149742 15 6 0 -0.380634 -0.657334 1.165574 16 1 0 -0.062785 -1.261283 1.980713 17 6 0 -0.405438 0.713109 1.108848 18 1 0 -0.120731 1.371948 1.893318 19 6 0 -1.389914 -1.176692 0.214015 20 6 0 -1.487636 1.103679 0.173345 21 8 0 -1.944682 -0.065023 -0.427608 22 8 0 -1.723306 -2.289785 -0.047389 23 8 0 -1.948578 2.171949 -0.073763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007851 0.8972588 0.6870332 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8668680056 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.005140 0.004012 0.008710 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602983468 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0019 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 0.000056997 0.000270536 0.000379431 2 6 0.000415072 -0.000593985 -0.000398446 3 6 0.001661672 0.001654225 0.003142784 4 6 -0.000605862 -0.001333000 -0.000957802 5 6 0.002222537 0.001131072 0.001783850 6 1 -0.000976345 -0.000017573 -0.000318491 7 1 -0.000164951 0.000409219 -0.000361324 8 1 -0.001323671 -0.000313921 -0.001276067 9 1 -0.000182539 0.002717651 0.000524944 10 1 -0.000098914 -0.000316183 -0.000315977 11 1 -0.000180635 -0.000121494 -0.000246230 12 1 0.000411839 0.000029007 0.000082624 13 6 -0.002278018 -0.001907216 0.000430065 14 1 0.000133619 0.000354469 0.000098781 15 6 0.002445680 -0.003329393 0.001922745 16 1 0.000230516 0.000410680 -0.000219099 17 6 -0.003857871 -0.000408657 -0.001070132 18 1 0.000473248 -0.000273726 -0.001385980 19 6 0.000793784 -0.000141064 0.000130321 20 6 -0.000439323 0.003453645 -0.000412046 21 8 -0.001293928 -0.000214983 0.001685422 22 8 -0.000113664 -0.000156475 0.000218943 23 8 0.002670757 -0.001302835 -0.003438315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857871 RMS 0.001365515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482616 RMS 0.001047548 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32950 -0.00597 0.00687 0.01461 0.02134 Eigenvalues --- 0.02194 0.02752 0.02833 0.03270 0.03622 Eigenvalues --- 0.04089 0.04454 0.04471 0.04570 0.05004 Eigenvalues --- 0.05402 0.05481 0.05812 0.06419 0.07038 Eigenvalues --- 0.07177 0.07507 0.08565 0.09025 0.09299 Eigenvalues --- 0.10099 0.10511 0.11652 0.11878 0.12316 Eigenvalues --- 0.13848 0.15473 0.16478 0.18576 0.19304 Eigenvalues --- 0.19490 0.21724 0.22677 0.23381 0.23961 Eigenvalues --- 0.27203 0.29038 0.29443 0.30776 0.33108 Eigenvalues --- 0.34018 0.34922 0.38975 0.39516 0.40295 Eigenvalues --- 0.40595 0.40637 0.40657 0.40742 0.40874 Eigenvalues --- 0.41015 0.41959 0.45339 0.51977 0.61763 Eigenvalues --- 0.65715 0.71311 0.76682 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.30313 -0.25461 0.21472 0.20120 0.20106 R15 D31 R19 R8 D29 1 0.17925 0.17605 -0.17258 -0.17030 -0.16212 RFO step: Lambda0=1.323848088D-07 Lambda=-6.22925901D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03563589 RMS(Int)= 0.00138329 Iteration 2 RMS(Cart)= 0.00181359 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00014009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94434 0.00046 0.00000 0.00105 0.00119 2.94554 R2 2.04508 -0.00186 0.00000 -0.01029 -0.01045 2.03463 R3 2.05102 -0.00013 0.00000 -0.00014 -0.00014 2.05088 R4 2.86929 0.00029 0.00000 -0.00263 -0.00264 2.86665 R5 2.87155 0.00074 0.00000 0.00133 0.00135 2.87290 R6 2.05040 -0.00022 0.00000 -0.00062 -0.00062 2.04978 R7 2.03557 0.00305 0.00000 0.00582 0.00608 2.04165 R8 2.59436 -0.00110 0.00000 -0.01160 -0.01158 2.58279 R9 2.02966 0.00006 0.00000 0.00002 0.00002 2.02968 R10 2.64061 -0.00019 0.00000 0.00010 0.00008 2.64069 R11 2.02808 -0.00013 0.00000 0.00009 0.00009 2.02817 R12 2.02813 0.00001 0.00000 -0.00021 -0.00021 2.02793 R13 2.58339 0.00106 0.00000 0.00104 0.00100 2.58439 R14 5.36262 0.00009 0.00000 0.08443 0.08465 5.44728 R15 6.57918 -0.00061 0.00000 0.16260 0.16296 6.74214 R16 8.29100 0.00107 0.00000 0.22055 0.21998 8.51097 R17 2.02959 -0.00010 0.00000 -0.00036 -0.00036 2.02923 R18 2.00901 -0.00005 0.00000 0.00054 0.00054 2.00955 R19 2.59240 0.00153 0.00000 0.00225 0.00226 2.59467 R20 2.79899 -0.00081 0.00000 0.00135 0.00128 2.80027 R21 2.00927 0.00009 0.00000 -0.00003 -0.00003 2.00923 R22 2.80219 -0.00233 0.00000 -0.00654 -0.00646 2.79573 R23 2.64241 -0.00040 0.00000 -0.00348 -0.00353 2.63888 R24 2.25065 0.00029 0.00000 0.00069 0.00069 2.25133 R25 2.62930 0.00207 0.00000 0.00897 0.00901 2.63831 R26 2.24769 0.00176 0.00000 0.00343 0.00372 2.25140 A1 1.95142 -0.00095 0.00000 0.00468 0.00479 1.95621 A2 1.89288 0.00072 0.00000 0.00181 0.00189 1.89477 A3 1.96027 0.00135 0.00000 0.00585 0.00571 1.96598 A4 1.85259 -0.00037 0.00000 0.00040 0.00032 1.85291 A5 1.95653 0.00031 0.00000 -0.00881 -0.00884 1.94769 A6 1.84231 -0.00115 0.00000 -0.00445 -0.00441 1.83790 A7 1.97087 -0.00177 0.00000 -0.00612 -0.00634 1.96453 A8 1.89004 0.00090 0.00000 -0.00028 -0.00027 1.88976 A9 1.94386 0.00000 0.00000 0.00932 0.00969 1.95355 A10 1.84930 -0.00033 0.00000 0.00283 0.00289 1.85219 A11 1.94881 0.00191 0.00000 -0.00328 -0.00339 1.94542 A12 1.85353 -0.00068 0.00000 -0.00255 -0.00266 1.85087 A13 2.08414 0.00058 0.00000 0.00450 0.00441 2.08855 A14 2.02271 -0.00038 0.00000 -0.00257 -0.00258 2.02013 A15 2.09169 -0.00016 0.00000 0.00497 0.00491 2.09659 A16 2.07263 0.00101 0.00000 0.00873 0.00877 2.08140 A17 2.09771 -0.00058 0.00000 -0.00566 -0.00568 2.09203 A18 2.08399 -0.00043 0.00000 -0.00221 -0.00221 2.08178 A19 2.08284 0.00032 0.00000 -0.00098 -0.00095 2.08190 A20 2.08182 -0.00102 0.00000 -0.00610 -0.00613 2.07570 A21 2.09295 0.00057 0.00000 0.00591 0.00591 2.09886 A22 2.11485 0.00348 0.00000 0.02603 0.02593 2.14078 A23 1.47717 0.00322 0.00000 -0.01371 -0.01403 1.46315 A24 1.49411 0.00307 0.00000 -0.01786 -0.01792 1.47619 A25 2.09095 -0.00087 0.00000 -0.00908 -0.00918 2.08177 A26 2.02389 0.00064 0.00000 0.00220 0.00221 2.02610 A27 2.09743 -0.00008 0.00000 0.00098 0.00093 2.09836 A28 2.22009 -0.00057 0.00000 -0.01021 -0.01025 2.20984 A29 2.09107 0.00037 0.00000 0.00998 0.00986 2.10092 A30 1.88746 -0.00001 0.00000 -0.00760 -0.00762 1.87984 A31 2.19402 0.00143 0.00000 0.00828 0.00817 2.20220 A32 1.87801 0.00105 0.00000 0.01169 0.01178 1.88979 A33 2.09171 -0.00172 0.00000 -0.00912 -0.00936 2.08235 A34 1.86123 -0.00080 0.00000 0.00151 0.00148 1.86271 A35 2.29090 0.00033 0.00000 -0.00218 -0.00217 2.28873 A36 2.13086 0.00046 0.00000 0.00063 0.00064 2.13150 A37 1.39699 -0.00078 0.00000 -0.03790 -0.03777 1.35921 A38 0.83523 -0.00101 0.00000 -0.00733 -0.00685 0.82837 A39 1.86605 -0.00136 0.00000 -0.00992 -0.01008 1.85597 A40 2.27898 0.00061 0.00000 0.01144 0.01140 2.29038 A41 2.13812 0.00075 0.00000 -0.00157 -0.00139 2.13673 A42 1.91694 0.00125 0.00000 0.00484 0.00494 1.92188 A43 0.50719 -0.00036 0.00000 -0.02395 -0.02357 0.48363 A44 1.05412 -0.00071 0.00000 -0.04783 -0.04795 1.00617 D1 2.23690 0.00123 0.00000 0.03055 0.03053 2.26743 D2 -2.00406 0.00036 0.00000 0.03027 0.03021 -1.97385 D3 0.02780 0.00008 0.00000 0.03226 0.03231 0.06011 D4 -2.00953 0.00067 0.00000 0.03484 0.03486 -1.97466 D5 0.03269 -0.00019 0.00000 0.03456 0.03455 0.06724 D6 2.06456 -0.00048 0.00000 0.03655 0.03664 2.10120 D7 0.01975 0.00049 0.00000 0.03389 0.03393 0.05368 D8 2.06197 -0.00037 0.00000 0.03361 0.03361 2.09558 D9 -2.18935 -0.00066 0.00000 0.03560 0.03570 -2.15365 D10 -0.77461 0.00130 0.00000 0.01684 0.01689 -0.75773 D11 -0.57708 0.00136 0.00000 0.00373 0.00397 -0.57311 D12 -2.83559 0.00118 0.00000 0.01187 0.01180 -2.82379 D13 -2.63805 0.00123 0.00000 -0.00123 -0.00112 -2.63917 D14 1.44456 0.00260 0.00000 0.02140 0.02129 1.46585 D15 1.64210 0.00266 0.00000 0.00830 0.00837 1.65047 D16 -0.58114 -0.00103 0.00000 -0.02989 -0.02992 -0.61106 D17 2.95517 -0.00020 0.00000 -0.01458 -0.01464 2.94053 D18 -2.79556 -0.00110 0.00000 -0.03379 -0.03380 -2.82935 D19 0.74076 -0.00026 0.00000 -0.01848 -0.01851 0.72224 D20 1.47832 -0.00015 0.00000 -0.02731 -0.02732 1.45100 D21 -1.26855 0.00069 0.00000 -0.01200 -0.01204 -1.28059 D22 0.56074 0.00021 0.00000 -0.02778 -0.02779 0.53295 D23 -3.01150 0.00026 0.00000 -0.01004 -0.01010 -3.02160 D24 -1.50540 0.00031 0.00000 -0.02585 -0.02578 -1.53117 D25 1.20555 0.00036 0.00000 -0.00811 -0.00809 1.19746 D26 2.76720 0.00034 0.00000 -0.02279 -0.02257 2.74463 D27 -0.80504 0.00039 0.00000 -0.00505 -0.00488 -0.80992 D28 1.85802 -0.00045 0.00000 0.03043 0.03033 1.88835 D29 -0.36312 0.00041 0.00000 0.03379 0.03381 -0.32931 D30 -2.37111 0.00022 0.00000 0.03355 0.03360 -2.33751 D31 -0.62143 -0.00050 0.00000 0.01168 0.01182 -0.60961 D32 2.77741 -0.00044 0.00000 0.00817 0.00822 2.78563 D33 2.96795 -0.00051 0.00000 -0.00490 -0.00479 2.96316 D34 0.08361 -0.00045 0.00000 -0.00841 -0.00840 0.07521 D35 -2.87124 -0.00023 0.00000 -0.00349 -0.00360 -2.87484 D36 0.02924 -0.00076 0.00000 -0.00806 -0.00809 0.02115 D37 0.01516 -0.00031 0.00000 -0.00054 -0.00055 0.01461 D38 2.91565 -0.00084 0.00000 -0.00512 -0.00504 2.91060 D39 0.59268 0.00096 0.00000 0.01519 0.01505 0.60774 D40 -2.96036 0.00025 0.00000 -0.00063 -0.00072 -2.96108 D41 -2.79143 0.00039 0.00000 0.00961 0.00953 -2.78190 D42 -0.06129 -0.00033 0.00000 -0.00621 -0.00624 -0.06753 D43 -1.38318 -0.00056 0.00000 -0.01973 -0.02023 -1.40341 D44 -0.96961 -0.00021 0.00000 -0.03853 -0.03868 -1.00828 D45 -0.76327 -0.00063 0.00000 -0.02380 -0.02336 -0.78663 D46 -2.92525 -0.00026 0.00000 -0.05993 -0.06025 -2.98550 D47 1.01093 -0.00170 0.00000 0.00513 0.00503 1.01596 D48 -0.02016 0.00035 0.00000 0.03756 0.03759 0.01742 D49 -2.64829 -0.00059 0.00000 0.01880 0.01864 -2.62966 D50 2.68322 -0.00002 0.00000 0.02118 0.02137 2.70459 D51 0.05509 -0.00097 0.00000 0.00242 0.00242 0.05751 D52 2.78733 0.00001 0.00000 -0.02410 -0.02417 2.76316 D53 -0.37569 -0.00020 0.00000 -0.02632 -0.02637 -0.40207 D54 0.04584 0.00061 0.00000 -0.00362 -0.00359 0.04225 D55 -3.11718 0.00041 0.00000 -0.00583 -0.00580 -3.12298 D56 -0.83667 0.00212 0.00000 0.02926 0.02933 -0.80734 D57 -0.13768 0.00121 0.00000 0.00077 0.00074 -0.13694 D58 2.99409 0.00227 0.00000 -0.00522 -0.00531 2.98878 D59 2.78274 0.00021 0.00000 0.00624 0.00638 2.78912 D60 -2.80145 -0.00070 0.00000 -0.02225 -0.02221 -2.82366 D61 0.33032 0.00037 0.00000 -0.02824 -0.02826 0.30206 D62 -0.13576 0.00009 0.00000 0.00375 0.00372 -0.13204 D63 3.02485 0.00027 0.00000 0.00575 0.00573 3.03057 D64 1.19417 -0.00122 0.00000 -0.05924 -0.05926 1.13491 D65 0.16909 -0.00072 0.00000 -0.00337 -0.00334 0.16575 D66 -2.96366 -0.00168 0.00000 0.00192 0.00196 -2.96170 D67 1.74946 -0.00057 0.00000 0.02426 0.02442 1.77388 D68 -1.40327 0.00063 0.00000 0.01745 0.01752 -1.38576 Item Value Threshold Converged? Maximum Force 0.003483 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.119921 0.001800 NO RMS Displacement 0.036655 0.001200 NO Predicted change in Energy=-1.109765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225423 -1.417340 0.801278 2 6 0 -2.712293 -0.901663 -0.577255 3 6 0 -2.864364 0.603216 -0.730385 4 6 0 -2.788941 1.406466 0.372843 5 6 0 -3.294182 0.943342 1.590610 6 1 0 -2.634329 0.998899 -1.702046 7 1 0 -1.648816 -1.105094 -0.642102 8 1 0 -3.168406 -1.430991 -1.401282 9 1 0 -3.899607 -2.250241 0.696432 10 1 0 -2.377366 -1.784841 1.370112 11 1 0 -2.566947 2.450400 0.259679 12 1 0 -3.464493 1.641334 2.387738 13 6 0 -3.828795 -0.314046 1.649726 14 1 0 -4.369751 -0.631042 2.521494 15 6 0 -5.607522 0.167025 0.289177 16 1 0 -6.038794 0.700824 1.101520 17 6 0 -5.123042 0.703524 -0.878163 18 1 0 -5.096664 1.735948 -1.130921 19 6 0 -6.018115 -1.228642 0.007446 20 6 0 -5.283428 -0.301182 -1.952212 21 8 0 -5.700876 -1.478832 -1.329265 22 8 0 -6.503540 -2.059675 0.709637 23 8 0 -5.131437 -0.221348 -3.131167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558711 0.000000 3 C 2.561055 1.520275 0.000000 4 C 2.889282 2.497202 1.366751 0.000000 5 C 2.490098 2.905559 2.384836 1.397394 0.000000 6 H 3.529056 2.209834 1.074061 2.120183 3.358582 7 H 2.160216 1.084699 2.098494 2.939036 3.447945 8 H 2.203340 1.080393 2.163457 3.367889 3.821609 9 H 1.076680 2.202421 3.354065 3.835335 3.371211 10 H 1.085278 2.164352 3.217464 3.368736 2.886547 11 H 3.960597 3.458021 2.116783 1.073259 2.138100 12 H 3.453911 3.977917 3.340739 2.138069 1.073133 13 C 1.516964 2.559554 2.726981 2.381572 1.367600 14 H 2.210632 3.524578 3.790026 3.356650 2.121810 15 C 2.906348 3.205488 2.958831 3.080196 2.765490 16 H 3.534377 4.056089 3.666389 3.404474 2.798377 17 C 3.304473 2.911852 2.265728 2.739921 3.081733 18 H 4.144655 3.598439 2.535089 2.774067 3.359151 19 C 2.909451 3.373018 3.721054 4.183882 3.826713 20 C 3.614263 2.976881 2.857038 3.813712 4.249414 21 O 3.266629 3.135327 3.569228 4.438635 4.492747 22 O 3.341713 4.167810 4.733736 5.091739 4.482655 23 O 4.530719 3.582954 3.403422 4.518313 5.198768 6 7 8 9 10 6 H 0.000000 7 H 2.553724 0.000000 8 H 2.506006 1.729658 0.000000 9 H 4.232084 2.858163 2.367748 0.000000 10 H 4.153721 2.245406 2.903718 1.728484 0.000000 11 H 2.441261 3.781232 4.264474 4.905381 4.382496 12 H 4.222349 4.474314 4.887078 4.265466 3.735785 13 C 3.792749 3.260452 3.315468 2.159313 2.085202 14 H 4.848370 4.199590 4.179871 2.484692 2.574205 15 C 3.673807 4.261094 3.370548 2.987642 3.925826 16 H 4.420318 5.057022 4.364377 3.667288 4.433590 17 C 2.638128 3.923910 2.941158 3.563828 4.334217 18 H 2.632968 4.494233 3.717631 4.545533 5.103499 19 C 4.397080 4.419044 3.185326 2.450804 3.926992 20 C 2.961506 3.946273 2.460348 3.567787 4.656638 21 O 3.960029 4.126872 2.533946 2.818350 4.292551 22 O 5.490163 5.129013 3.996792 2.610930 4.187728 23 O 3.125211 4.370939 2.882574 4.503813 5.503720 11 12 13 14 15 11 H 0.000000 12 H 2.447205 0.000000 13 C 3.341654 2.121530 0.000000 14 H 4.226251 2.449709 1.073825 0.000000 15 C 3.802600 3.342172 2.290500 2.674365 0.000000 16 H 3.977868 3.027530 2.492907 2.564351 1.063409 17 C 3.298466 3.781056 3.016744 3.729100 1.373039 18 H 2.973832 3.879935 3.679941 4.412616 2.176964 19 C 5.050696 4.519241 2.885600 3.065072 1.481839 20 C 4.454541 5.090880 3.884595 4.577954 2.312591 21 O 5.271159 5.343498 3.706185 4.161610 2.310177 22 O 6.003333 5.074377 3.329451 3.142749 2.436767 23 O 5.021223 6.058598 4.956048 5.718444 3.475089 16 17 18 19 20 16 H 0.000000 17 C 2.181228 0.000000 18 H 2.634935 1.063241 0.000000 19 C 2.218167 2.306236 3.306622 0.000000 20 C 3.301495 1.479438 2.204382 2.289150 0.000000 21 O 3.282348 2.302187 3.277076 1.396436 1.396132 22 O 2.826644 3.473061 4.446764 1.191355 3.415613 23 O 4.425985 2.435464 2.798786 3.413464 1.191391 21 22 23 21 O 0.000000 22 O 2.266886 0.000000 23 O 2.269885 4.473689 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 1.092396 -0.861336 -1.352297 2 6 0 0.862498 0.673081 -1.501599 3 6 0 1.224983 1.442470 -0.241488 4 6 0 2.215772 0.974426 0.575384 5 6 0 2.378274 -0.404775 0.730648 6 1 0 0.979280 2.488039 -0.246347 7 1 0 1.522082 1.041714 -2.279822 8 1 0 -0.141733 0.900684 -1.828656 9 1 0 0.231287 -1.431203 -1.657228 10 1 0 1.899744 -1.155816 -2.015094 11 1 0 2.701223 1.640768 1.262561 12 1 0 2.974655 -0.774962 1.542378 13 6 0 1.554836 -1.249892 0.039232 14 1 0 1.546312 -2.299978 0.263613 15 6 0 -0.343178 -0.635589 1.164650 16 1 0 0.011083 -1.196273 1.995897 17 6 0 -0.464311 0.730045 1.089774 18 1 0 -0.205836 1.425726 1.851154 19 6 0 -1.324671 -1.227292 0.225285 20 6 0 -1.575161 1.047329 0.165608 21 8 0 -1.958482 -0.161882 -0.417537 22 8 0 -1.582393 -2.362874 -0.026427 23 8 0 -2.114966 2.078569 -0.088491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091080 0.8844652 0.6772120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1356414198 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 0.015101 -0.001724 -0.027602 Ang= 3.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603023126 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0019 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 0.002273941 0.000471562 0.001030786 2 6 -0.000507980 -0.000391584 -0.001801047 3 6 0.003532972 -0.001912873 -0.001826433 4 6 -0.000116681 0.003394228 -0.002519742 5 6 -0.003195110 -0.001694329 0.001384493 6 1 -0.000076467 0.000456334 0.000076559 7 1 0.000031323 0.000511216 -0.000129096 8 1 -0.000566548 -0.000037510 0.001870172 9 1 -0.001832411 -0.000729843 -0.000487954 10 1 0.000437109 -0.000669994 -0.000890800 11 1 -0.000109034 0.000107804 0.000095524 12 1 0.000155945 -0.000123198 0.000170579 13 6 0.001256889 -0.000110374 0.000131620 14 1 -0.000428559 0.000229443 -0.000156459 15 6 -0.000842791 0.001379825 -0.002858060 16 1 0.000114176 -0.000648700 -0.000116997 17 6 -0.001780491 0.002097230 0.004736815 18 1 0.000799857 0.000303328 0.000073510 19 6 0.000775449 -0.000485279 0.000900966 20 6 -0.000532491 -0.001441427 -0.000525166 21 8 -0.001300275 -0.000206582 -0.000874671 22 8 -0.000177676 0.000130564 -0.000207381 23 8 0.002088856 -0.000629841 0.001922781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004736815 RMS 0.001381166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003805180 RMS 0.000995672 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32692 -0.00415 0.00678 0.01457 0.02130 Eigenvalues --- 0.02198 0.02792 0.02985 0.03272 0.03621 Eigenvalues --- 0.04135 0.04443 0.04480 0.04563 0.04986 Eigenvalues --- 0.05415 0.05446 0.05838 0.06405 0.07024 Eigenvalues --- 0.07177 0.07496 0.08589 0.08960 0.09269 Eigenvalues --- 0.09960 0.10449 0.11655 0.11863 0.12336 Eigenvalues --- 0.14199 0.15569 0.16482 0.18445 0.19221 Eigenvalues --- 0.19422 0.21670 0.22652 0.23432 0.23971 Eigenvalues --- 0.27116 0.28987 0.29464 0.30908 0.33133 Eigenvalues --- 0.34115 0.34910 0.38922 0.39520 0.40297 Eigenvalues --- 0.40592 0.40638 0.40657 0.40741 0.40872 Eigenvalues --- 0.41015 0.41903 0.45341 0.51696 0.61705 Eigenvalues --- 0.65694 0.70911 0.76387 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.30814 -0.25476 0.21681 0.19582 0.19490 R15 D31 R19 R8 D29 1 0.19009 0.17752 -0.17151 -0.17148 -0.15906 RFO step: Lambda0=5.965741638D-05 Lambda=-4.18516649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.03629348 RMS(Int)= 0.00096442 Iteration 2 RMS(Cart)= 0.00118193 RMS(Int)= 0.00041154 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00041153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94554 0.00074 0.00000 0.00450 0.00453 2.95006 R2 2.03463 0.00225 0.00000 0.01116 0.01191 2.04654 R3 2.05088 0.00010 0.00000 0.00004 0.00004 2.05092 R4 2.86665 -0.00009 0.00000 0.00129 0.00140 2.86805 R5 2.87290 -0.00023 0.00000 0.00189 0.00178 2.87468 R6 2.04978 -0.00006 0.00000 0.00042 0.00042 2.05021 R7 2.04165 -0.00228 0.00000 -0.00448 -0.00515 2.03650 R8 2.58279 0.00099 0.00000 0.00983 0.00968 2.59246 R9 2.02968 0.00008 0.00000 -0.00001 -0.00001 2.02967 R10 2.64069 0.00381 0.00000 0.00284 0.00283 2.64353 R11 2.02817 0.00007 0.00000 0.00000 0.00000 2.02817 R12 2.02793 0.00002 0.00000 0.00021 0.00021 2.02814 R13 2.58439 -0.00013 0.00000 0.00027 0.00041 2.58480 R14 5.44728 -0.00055 0.00000 0.08468 0.08525 5.53253 R15 6.74214 0.00046 0.00000 0.18012 0.18018 6.92232 R16 8.51097 -0.00162 0.00000 0.20062 0.20014 8.71111 R17 2.02923 0.00002 0.00000 0.00006 0.00006 2.02930 R18 2.00955 -0.00046 0.00000 -0.00027 -0.00027 2.00928 R19 2.59467 -0.00183 0.00000 -0.00232 -0.00232 2.59235 R20 2.80027 0.00027 0.00000 0.00418 0.00418 2.80445 R21 2.00923 0.00030 0.00000 0.00013 0.00013 2.00936 R22 2.79573 0.00348 0.00000 0.00693 0.00692 2.80266 R23 2.63888 -0.00008 0.00000 0.00234 0.00235 2.64123 R24 2.25133 -0.00014 0.00000 -0.00171 -0.00171 2.24962 R25 2.63831 -0.00007 0.00000 -0.00211 -0.00211 2.63620 R26 2.25140 0.00071 0.00000 -0.00006 0.00011 2.25151 A1 1.95621 0.00049 0.00000 0.00366 0.00369 1.95990 A2 1.89477 -0.00101 0.00000 -0.00443 -0.00369 1.89107 A3 1.96598 -0.00054 0.00000 -0.00706 -0.00783 1.95815 A4 1.85291 0.00023 0.00000 -0.00155 -0.00183 1.85108 A5 1.94769 -0.00057 0.00000 0.00226 0.00275 1.95044 A6 1.83790 0.00149 0.00000 0.00741 0.00725 1.84515 A7 1.96453 0.00145 0.00000 0.00547 0.00576 1.97029 A8 1.88976 -0.00032 0.00000 0.00032 0.00066 1.89042 A9 1.95355 -0.00040 0.00000 -0.00642 -0.00743 1.94612 A10 1.85219 -0.00042 0.00000 -0.00736 -0.00758 1.84462 A11 1.94542 -0.00099 0.00000 0.00644 0.00647 1.95189 A12 1.85087 0.00064 0.00000 0.00102 0.00169 1.85256 A13 2.08855 0.00019 0.00000 0.00128 0.00120 2.08975 A14 2.02013 0.00055 0.00000 0.00681 0.00677 2.02691 A15 2.09659 -0.00030 0.00000 -0.00583 -0.00571 2.09089 A16 2.08140 -0.00130 0.00000 -0.00565 -0.00597 2.07543 A17 2.09203 0.00071 0.00000 0.00283 0.00295 2.09498 A18 2.08178 0.00063 0.00000 0.00051 0.00060 2.08238 A19 2.08190 -0.00018 0.00000 0.00011 0.00005 2.08195 A20 2.07570 0.00077 0.00000 0.00372 0.00373 2.07943 A21 2.09886 -0.00046 0.00000 -0.00272 -0.00271 2.09614 A22 2.14078 -0.00225 0.00000 -0.04608 -0.04639 2.09439 A23 1.46315 -0.00134 0.00000 -0.04720 -0.04730 1.41585 A24 1.47619 -0.00184 0.00000 -0.05216 -0.05226 1.42393 A25 2.08177 0.00055 0.00000 0.00034 0.00050 2.08227 A26 2.02610 0.00008 0.00000 0.00231 0.00215 2.02825 A27 2.09836 -0.00027 0.00000 -0.00434 -0.00436 2.09400 A28 2.20984 -0.00002 0.00000 0.00655 0.00657 2.21640 A29 2.10092 -0.00096 0.00000 -0.01389 -0.01387 2.08706 A30 1.87984 0.00114 0.00000 0.00429 0.00425 1.88409 A31 2.20220 0.00027 0.00000 0.00936 0.00940 2.21160 A32 1.88979 -0.00113 0.00000 -0.00800 -0.00803 1.88176 A33 2.08235 0.00074 0.00000 -0.00048 -0.00047 2.08189 A34 1.86271 0.00023 0.00000 0.00155 0.00152 1.86423 A35 2.28873 -0.00002 0.00000 -0.00061 -0.00059 2.28814 A36 2.13150 -0.00020 0.00000 -0.00089 -0.00088 2.13063 A37 1.35921 0.00052 0.00000 -0.01276 -0.01253 1.34668 A38 0.82837 0.00180 0.00000 0.00517 0.00547 0.83384 A39 1.85597 0.00019 0.00000 0.00845 0.00848 1.86445 A40 2.29038 0.00062 0.00000 -0.00953 -0.00959 2.28079 A41 2.13673 -0.00082 0.00000 0.00110 0.00114 2.13787 A42 1.92188 -0.00032 0.00000 -0.00512 -0.00520 1.91668 A43 0.48363 0.00041 0.00000 -0.02555 -0.02577 0.45785 A44 1.00617 0.00258 0.00000 -0.02027 -0.02127 0.98490 D1 2.26743 -0.00056 0.00000 0.02882 0.02883 2.29626 D2 -1.97385 -0.00043 0.00000 0.02315 0.02328 -1.95057 D3 0.06011 -0.00007 0.00000 0.02093 0.02151 0.08162 D4 -1.97466 -0.00063 0.00000 0.02628 0.02641 -1.94825 D5 0.06724 -0.00050 0.00000 0.02061 0.02086 0.08810 D6 2.10120 -0.00014 0.00000 0.01839 0.01909 2.12029 D7 0.05368 0.00026 0.00000 0.02850 0.02848 0.08215 D8 2.09558 0.00039 0.00000 0.02283 0.02292 2.11850 D9 -2.15365 0.00074 0.00000 0.02061 0.02116 -2.13249 D10 -0.75773 -0.00145 0.00000 -0.00510 -0.00384 -0.76157 D11 -0.57311 -0.00087 0.00000 -0.01199 -0.01031 -0.58342 D12 -2.82379 -0.00064 0.00000 -0.00080 -0.00025 -2.82404 D13 -2.63917 -0.00006 0.00000 -0.00768 -0.00672 -2.64589 D14 1.46585 -0.00225 0.00000 -0.00982 -0.00918 1.45668 D15 1.65047 -0.00167 0.00000 -0.01670 -0.01564 1.63483 D16 -0.61106 0.00080 0.00000 -0.02185 -0.02202 -0.63309 D17 2.94053 -0.00004 0.00000 -0.01656 -0.01665 2.92388 D18 -2.82935 0.00105 0.00000 -0.02294 -0.02291 -2.85227 D19 0.72224 0.00021 0.00000 -0.01765 -0.01755 0.70470 D20 1.45100 0.00023 0.00000 -0.02637 -0.02620 1.42480 D21 -1.28059 -0.00062 0.00000 -0.02108 -0.02083 -1.30142 D22 0.53295 -0.00098 0.00000 -0.02077 -0.02052 0.51243 D23 -3.02160 0.00007 0.00000 -0.01646 -0.01609 -3.03769 D24 -1.53117 -0.00113 0.00000 -0.01955 -0.01971 -1.55089 D25 1.19746 -0.00008 0.00000 -0.01525 -0.01529 1.18218 D26 2.74463 -0.00115 0.00000 -0.01981 -0.02062 2.72400 D27 -0.80992 -0.00010 0.00000 -0.01550 -0.01619 -0.82612 D28 1.88835 0.00023 0.00000 0.06242 0.06183 1.95018 D29 -0.32931 -0.00061 0.00000 0.05505 0.05487 -0.27444 D30 -2.33751 0.00002 0.00000 0.05997 0.05965 -2.27786 D31 -0.60961 0.00133 0.00000 0.00235 0.00210 -0.60750 D32 2.78563 0.00104 0.00000 0.01253 0.01252 2.79815 D33 2.96316 0.00003 0.00000 -0.00524 -0.00552 2.95763 D34 0.07521 -0.00026 0.00000 0.00494 0.00489 0.08011 D35 -2.87484 -0.00035 0.00000 0.00441 0.00465 -2.87019 D36 0.02115 0.00019 0.00000 0.00900 0.00912 0.03027 D37 0.01461 -0.00005 0.00000 -0.00536 -0.00534 0.00927 D38 2.91060 0.00050 0.00000 -0.00077 -0.00087 2.90973 D39 0.60774 -0.00103 0.00000 0.00312 0.00344 0.61117 D40 -2.96108 -0.00006 0.00000 -0.00075 -0.00054 -2.96161 D41 -2.78190 -0.00044 0.00000 0.00818 0.00835 -2.77355 D42 -0.06753 0.00053 0.00000 0.00430 0.00438 -0.06315 D43 -1.40341 -0.00013 0.00000 -0.01712 -0.01507 -1.41849 D44 -1.00828 -0.00179 0.00000 -0.06215 -0.06162 -1.06990 D45 -0.78663 -0.00298 0.00000 -0.01136 -0.01186 -0.79849 D46 -2.98550 -0.00094 0.00000 -0.03691 -0.03702 -3.02252 D47 1.01596 0.00085 0.00000 0.05709 0.05802 1.07398 D48 0.01742 -0.00011 0.00000 0.02385 0.02387 0.04129 D49 -2.62966 -0.00002 0.00000 0.02302 0.02302 -2.60664 D50 2.70459 0.00004 0.00000 0.01294 0.01296 2.71755 D51 0.05751 0.00013 0.00000 0.01211 0.01211 0.06962 D52 2.76316 -0.00020 0.00000 -0.02119 -0.02121 2.74195 D53 -0.40207 0.00048 0.00000 -0.01862 -0.01860 -0.42067 D54 0.04225 -0.00058 0.00000 -0.01702 -0.01711 0.02514 D55 -3.12298 0.00009 0.00000 -0.01445 -0.01450 -3.13748 D56 -0.80734 -0.00222 0.00000 0.00526 0.00513 -0.80222 D57 -0.13694 0.00031 0.00000 -0.00373 -0.00370 -0.14064 D58 2.98878 0.00003 0.00000 -0.00198 -0.00169 2.98709 D59 2.78912 -0.00202 0.00000 0.00103 0.00086 2.78997 D60 -2.82366 0.00050 0.00000 -0.00796 -0.00798 -2.83164 D61 0.30206 0.00023 0.00000 -0.00621 -0.00596 0.29609 D62 -0.13204 0.00075 0.00000 0.01538 0.01539 -0.11665 D63 3.03057 0.00015 0.00000 0.01310 0.01307 3.04364 D64 1.13491 0.00171 0.00000 -0.03484 -0.03435 1.10056 D65 0.16575 -0.00069 0.00000 -0.00743 -0.00745 0.15830 D66 -2.96170 -0.00046 0.00000 -0.00886 -0.00913 -2.97083 D67 1.77388 0.00065 0.00000 0.03522 0.03498 1.80887 D68 -1.38576 0.00035 0.00000 0.03724 0.03730 -1.34846 Item Value Threshold Converged? Maximum Force 0.003805 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.165882 0.001800 NO RMS Displacement 0.036507 0.001200 NO Predicted change in Energy=-5.727059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213794 -1.424854 0.831812 2 6 0 -2.729471 -0.929190 -0.567046 3 6 0 -2.877769 0.574165 -0.746004 4 6 0 -2.798726 1.400479 0.346239 5 6 0 -3.304192 0.952456 1.571262 6 1 0 -2.653518 0.958623 -1.723500 7 1 0 -1.666855 -1.131242 -0.651167 8 1 0 -3.202706 -1.476526 -1.365693 9 1 0 -3.874069 -2.280149 0.758632 10 1 0 -2.348245 -1.760978 1.393704 11 1 0 -2.585760 2.444285 0.215856 12 1 0 -3.478867 1.661296 2.357957 13 6 0 -3.829475 -0.307746 1.654274 14 1 0 -4.368294 -0.607623 2.533430 15 6 0 -5.605910 0.158743 0.295315 16 1 0 -6.061492 0.658780 1.115642 17 6 0 -5.116899 0.730793 -0.851633 18 1 0 -5.086971 1.768500 -1.081621 19 6 0 -5.997957 -1.237194 -0.021031 20 6 0 -5.273986 -0.251749 -1.951418 21 8 0 -5.687100 -1.449240 -1.367104 22 8 0 -6.467453 -2.092021 0.661621 23 8 0 -5.117623 -0.133566 -3.126634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561106 0.000000 3 C 2.568753 1.521214 0.000000 4 C 2.896647 2.503245 1.371873 0.000000 5 C 2.491297 2.905728 2.386350 1.398894 0.000000 6 H 3.538995 2.215173 1.074055 2.121353 3.358404 7 H 2.162973 1.084922 2.093734 2.947127 3.458593 8 H 2.198140 1.077667 2.166779 3.372101 3.812605 9 H 1.082981 2.211926 3.376930 3.856611 3.381547 10 H 1.085301 2.163734 3.211174 3.360793 2.882376 11 H 3.967879 3.466110 2.123157 1.073259 2.139819 12 H 3.453071 3.978423 3.343314 2.139540 1.073244 13 C 1.517708 2.555476 2.728524 2.385672 1.367817 14 H 2.212746 3.521661 3.791171 3.358545 2.119416 15 C 2.918532 3.193926 2.949521 3.069981 2.748805 16 H 3.539982 4.056532 3.689035 3.433328 2.810078 17 C 3.332058 2.921702 2.247085 2.693938 3.034051 18 H 4.167437 3.619409 2.533702 2.722185 3.298790 19 C 2.917897 3.328062 3.679970 4.162605 3.819206 20 C 3.656081 2.974889 2.806601 3.759786 4.211825 21 O 3.309542 3.107751 3.517424 4.404446 4.481114 22 O 3.325714 4.102963 4.687834 5.075094 4.483582 23 O 4.578349 3.589955 3.344432 4.448755 5.151524 6 7 8 9 10 6 H 0.000000 7 H 2.547732 0.000000 8 H 2.521821 1.728759 0.000000 9 H 4.259151 2.859950 2.368396 0.000000 10 H 4.148058 2.245519 2.902635 1.732337 0.000000 11 H 2.443949 3.792164 4.272549 4.926928 4.373554 12 H 4.222943 4.487369 4.877270 4.271886 3.730958 13 C 3.794196 3.266516 3.298346 2.166688 2.091368 14 H 4.849231 4.208754 4.161340 2.488274 2.590329 15 C 3.664975 4.251594 3.347902 3.026901 3.937534 16 H 4.445776 5.063460 4.346173 3.680975 4.440806 17 C 2.623034 3.925579 2.966589 3.633642 4.349242 18 H 2.643786 4.504552 3.763157 4.609689 5.107355 19 C 4.348020 4.377984 3.111081 2.491291 3.949205 20 C 2.895479 3.933898 2.476560 3.663133 4.693354 21 O 3.889401 4.095859 2.484545 2.914832 4.343638 22 O 5.435194 5.068753 3.891968 2.602008 4.196833 23 O 3.038663 4.362464 2.927688 4.609722 5.545393 11 12 13 14 15 11 H 0.000000 12 H 2.449349 0.000000 13 C 3.345078 2.120194 0.000000 14 H 4.226431 2.443330 1.073857 0.000000 15 C 3.788314 3.322118 2.284755 2.669863 0.000000 16 H 4.009783 3.036171 2.491224 2.545745 1.063263 17 C 3.237631 3.721620 3.002598 3.716238 1.371810 18 H 2.897618 3.798446 3.657488 4.385323 2.180956 19 C 5.025186 4.517371 2.893585 3.094743 1.484053 20 C 4.380894 5.045087 3.884683 4.589203 2.307918 21 O 5.223372 5.331773 3.725923 4.202586 2.314268 22 O 5.987013 5.088869 3.335854 3.180185 2.437698 23 O 4.922183 5.998982 4.954467 5.729097 3.468949 16 17 18 19 20 16 H 0.000000 17 C 2.183487 0.000000 18 H 2.647478 1.063310 0.000000 19 C 2.211511 2.310656 3.314957 0.000000 20 C 3.294858 1.483102 2.207471 2.285088 0.000000 21 O 3.278406 2.311576 3.285652 1.397679 1.395016 22 O 2.817418 3.475948 4.455137 1.190450 3.411589 23 O 4.417648 2.433669 2.793005 3.411414 1.191449 21 22 23 21 O 0.000000 22 O 2.266681 0.000000 23 O 2.269636 4.473082 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 1.140605 -0.913274 -1.325157 2 6 0 0.836493 0.604186 -1.529815 3 6 0 1.161835 1.443475 -0.303503 4 6 0 2.163294 1.047032 0.546173 5 6 0 2.366017 -0.320276 0.761295 6 1 0 0.880700 2.479004 -0.350793 7 1 0 1.479809 0.977273 -2.319755 8 1 0 -0.174737 0.762446 -1.867059 9 1 0 0.315073 -1.542917 -1.633207 10 1 0 1.977497 -1.182876 -1.961399 11 1 0 2.613181 1.756404 1.214213 12 1 0 2.961165 -0.637844 1.596042 13 6 0 1.585467 -1.222713 0.092511 14 1 0 1.611852 -2.260995 0.365351 15 6 0 -0.334321 -0.623120 1.176489 16 1 0 0.003612 -1.180376 2.016606 17 6 0 -0.458119 0.740085 1.085880 18 1 0 -0.201441 1.452697 1.832156 19 6 0 -1.304617 -1.234117 0.234352 20 6 0 -1.576243 1.033441 0.156723 21 8 0 -1.955852 -0.181325 -0.414514 22 8 0 -1.543728 -2.373767 -0.013025 23 8 0 -2.119066 2.061202 -0.105191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054921 0.8921482 0.6828925 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0842428227 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.012725 0.001193 -0.008057 Ang= 1.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602940894 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0020 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 0.000449972 -0.000344146 -0.000250469 2 6 0.000770934 -0.000247283 -0.000613024 3 6 0.001011574 0.001665759 0.002208105 4 6 -0.000802302 -0.000984733 -0.000344325 5 6 0.000403227 0.000807373 -0.000024850 6 1 -0.000063644 -0.000470288 -0.000261467 7 1 -0.000176661 -0.000142588 0.000078459 8 1 -0.001304371 0.000012420 -0.000096440 9 1 0.000115432 0.003310679 -0.000769589 10 1 0.000042649 -0.000110998 -0.000138017 11 1 0.000393965 -0.000196898 -0.000099479 12 1 0.000041881 0.000051131 -0.000067783 13 6 0.000245551 -0.001141132 0.000195130 14 1 -0.000255497 0.000026214 -0.000179329 15 6 -0.001305443 -0.001662660 0.001296083 16 1 0.000718413 0.000324189 0.000206808 17 6 -0.001380652 -0.003487916 -0.000615199 18 1 -0.000111579 0.000007991 0.000168066 19 6 0.001238858 0.001872861 -0.000377965 20 6 -0.000782174 0.001611657 -0.002474801 21 8 -0.000519087 0.001559798 0.000326650 22 8 -0.000783801 -0.001086194 0.000821322 23 8 0.002052754 -0.001375236 0.001012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487916 RMS 0.001051145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003088644 RMS 0.000762297 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32477 -0.00195 0.00703 0.01455 0.02129 Eigenvalues --- 0.02199 0.02799 0.03018 0.03275 0.03619 Eigenvalues --- 0.04122 0.04445 0.04471 0.04559 0.04969 Eigenvalues --- 0.05408 0.05449 0.05838 0.06390 0.07020 Eigenvalues --- 0.07182 0.07484 0.08568 0.08900 0.09287 Eigenvalues --- 0.09791 0.10496 0.11614 0.11882 0.12321 Eigenvalues --- 0.14205 0.15573 0.16538 0.18366 0.19120 Eigenvalues --- 0.19424 0.21658 0.22689 0.23479 0.23965 Eigenvalues --- 0.27023 0.28902 0.29450 0.30971 0.33187 Eigenvalues --- 0.34083 0.34899 0.38867 0.39521 0.40298 Eigenvalues --- 0.40592 0.40638 0.40661 0.40740 0.40871 Eigenvalues --- 0.41014 0.41854 0.45336 0.51382 0.61580 Eigenvalues --- 0.65703 0.70783 0.75918 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.30748 -0.25412 0.21764 0.19681 0.19485 R15 D31 R19 R8 D29 1 0.19166 0.17799 -0.17141 -0.17060 -0.15895 RFO step: Lambda0=2.245871370D-05 Lambda=-1.94944656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02947567 RMS(Int)= 0.00089816 Iteration 2 RMS(Cart)= 0.00082119 RMS(Int)= 0.00019195 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00019195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95006 -0.00053 0.00000 0.00012 0.00020 2.95026 R2 2.04654 -0.00141 0.00000 0.00093 0.00121 2.04775 R3 2.05092 0.00000 0.00000 -0.00007 -0.00007 2.05086 R4 2.86805 -0.00042 0.00000 -0.00035 -0.00030 2.86775 R5 2.87468 0.00019 0.00000 -0.00108 -0.00114 2.87354 R6 2.05021 -0.00015 0.00000 0.00004 0.00004 2.05024 R7 2.03650 0.00161 0.00000 0.00029 0.00009 2.03658 R8 2.59246 -0.00114 0.00000 0.00049 0.00043 2.59290 R9 2.02967 0.00006 0.00000 -0.00011 -0.00011 2.02956 R10 2.64353 -0.00052 0.00000 -0.00016 -0.00016 2.64337 R11 2.02817 -0.00010 0.00000 0.00000 0.00000 2.02816 R12 2.02814 -0.00002 0.00000 -0.00002 -0.00002 2.02812 R13 2.58480 0.00052 0.00000 -0.00136 -0.00130 2.58350 R14 5.53253 0.00018 0.00000 -0.08876 -0.08835 5.44418 R15 6.92232 -0.00012 0.00000 -0.17921 -0.17910 6.74322 R16 8.71111 -0.00107 0.00000 -0.21089 -0.21133 8.49978 R17 2.02930 -0.00003 0.00000 0.00004 0.00004 2.02933 R18 2.00928 0.00000 0.00000 0.00008 0.00008 2.00935 R19 2.59235 0.00128 0.00000 0.00003 0.00002 2.59237 R20 2.80445 -0.00176 0.00000 0.00001 0.00001 2.80446 R21 2.00936 -0.00003 0.00000 0.00018 0.00018 2.00954 R22 2.80266 -0.00132 0.00000 0.00134 0.00135 2.80400 R23 2.64123 0.00014 0.00000 0.00004 0.00004 2.64127 R24 2.24962 0.00156 0.00000 -0.00085 -0.00085 2.24878 R25 2.63620 -0.00015 0.00000 0.00142 0.00142 2.63762 R26 2.25151 -0.00020 0.00000 0.00084 0.00098 2.25250 A1 1.95990 -0.00056 0.00000 -0.00422 -0.00408 1.95582 A2 1.89107 0.00021 0.00000 -0.00075 -0.00039 1.89068 A3 1.95815 0.00043 0.00000 0.00198 0.00148 1.95964 A4 1.85108 -0.00027 0.00000 0.00096 0.00077 1.85185 A5 1.95044 0.00041 0.00000 0.00018 0.00041 1.95085 A6 1.84515 -0.00024 0.00000 0.00216 0.00214 1.84728 A7 1.97029 -0.00062 0.00000 0.00072 0.00071 1.97100 A8 1.89042 0.00018 0.00000 0.00111 0.00122 1.89164 A9 1.94612 -0.00015 0.00000 -0.00119 -0.00138 1.94474 A10 1.84462 -0.00024 0.00000 0.00038 0.00035 1.84496 A11 1.95189 0.00093 0.00000 -0.00121 -0.00131 1.95058 A12 1.85256 -0.00011 0.00000 0.00036 0.00061 1.85317 A13 2.08975 0.00044 0.00000 -0.00340 -0.00350 2.08626 A14 2.02691 -0.00078 0.00000 0.00079 0.00080 2.02770 A15 2.09089 0.00034 0.00000 -0.00075 -0.00070 2.09019 A16 2.07543 0.00023 0.00000 0.00027 0.00013 2.07556 A17 2.09498 -0.00028 0.00000 0.00114 0.00120 2.09618 A18 2.08238 0.00009 0.00000 -0.00078 -0.00072 2.08166 A19 2.08195 0.00007 0.00000 -0.00062 -0.00063 2.08132 A20 2.07943 -0.00034 0.00000 0.00121 0.00120 2.08062 A21 2.09614 0.00028 0.00000 -0.00112 -0.00111 2.09503 A22 2.09439 0.00161 0.00000 0.00958 0.00942 2.10381 A23 1.41585 0.00230 0.00000 0.03353 0.03340 1.44925 A24 1.42393 0.00167 0.00000 0.03757 0.03751 1.46144 A25 2.08227 -0.00023 0.00000 0.00480 0.00479 2.08707 A26 2.02825 0.00014 0.00000 -0.00054 -0.00060 2.02764 A27 2.09400 0.00007 0.00000 0.00060 0.00057 2.09457 A28 2.21640 -0.00005 0.00000 0.00152 0.00152 2.21792 A29 2.08706 0.00079 0.00000 -0.00165 -0.00166 2.08540 A30 1.88409 -0.00075 0.00000 0.00352 0.00349 1.88758 A31 2.21160 -0.00092 0.00000 0.00110 0.00110 2.21270 A32 1.88176 0.00163 0.00000 -0.00309 -0.00310 1.87866 A33 2.08189 -0.00048 0.00000 -0.00196 -0.00198 2.07990 A34 1.86423 -0.00051 0.00000 -0.00149 -0.00149 1.86274 A35 2.28814 0.00030 0.00000 0.00064 0.00065 2.28879 A36 2.13063 0.00021 0.00000 0.00083 0.00083 2.13146 A37 1.34668 -0.00207 0.00000 0.02522 0.02540 1.37208 A38 0.83384 0.00132 0.00000 -0.00406 -0.00388 0.82997 A39 1.86445 -0.00204 0.00000 0.00194 0.00193 1.86638 A40 2.28079 0.00177 0.00000 0.00155 0.00159 2.28238 A41 2.13787 0.00028 0.00000 -0.00347 -0.00350 2.13436 A42 1.91668 0.00174 0.00000 -0.00053 -0.00054 1.91614 A43 0.45785 -0.00017 0.00000 0.02507 0.02525 0.48310 A44 0.98490 0.00082 0.00000 0.03348 0.03303 1.01793 D1 2.29626 0.00096 0.00000 -0.03901 -0.03899 2.25727 D2 -1.95057 0.00042 0.00000 -0.03741 -0.03736 -1.98794 D3 0.08162 0.00032 0.00000 -0.03696 -0.03667 0.04496 D4 -1.94825 0.00044 0.00000 -0.04074 -0.04065 -1.98890 D5 0.08810 -0.00010 0.00000 -0.03914 -0.03902 0.04908 D6 2.12029 -0.00020 0.00000 -0.03870 -0.03832 2.08197 D7 0.08215 0.00051 0.00000 -0.03743 -0.03743 0.04473 D8 2.11850 -0.00002 0.00000 -0.03583 -0.03580 2.08271 D9 -2.13249 -0.00012 0.00000 -0.03538 -0.03510 -2.16759 D10 -0.76157 0.00013 0.00000 -0.00148 -0.00087 -0.76244 D11 -0.58342 0.00024 0.00000 0.00746 0.00835 -0.57506 D12 -2.82404 0.00034 0.00000 0.00114 0.00135 -2.82269 D13 -2.64589 0.00045 0.00000 0.01008 0.01057 -2.63532 D14 1.45668 0.00058 0.00000 -0.00207 -0.00184 1.45484 D15 1.63483 0.00069 0.00000 0.00687 0.00739 1.64221 D16 -0.63309 -0.00034 0.00000 0.03053 0.03046 -0.60263 D17 2.92388 -0.00032 0.00000 0.01828 0.01823 2.94211 D18 -2.85227 -0.00026 0.00000 0.03447 0.03443 -2.81784 D19 0.70470 -0.00023 0.00000 0.02222 0.02221 0.72690 D20 1.42480 0.00000 0.00000 0.03201 0.03209 1.45689 D21 -1.30142 0.00002 0.00000 0.01976 0.01987 -1.28155 D22 0.51243 -0.00017 0.00000 0.02594 0.02600 0.53843 D23 -3.03769 -0.00008 0.00000 0.01717 0.01728 -3.02041 D24 -1.55089 0.00010 0.00000 0.02395 0.02391 -1.52698 D25 1.18218 0.00018 0.00000 0.01519 0.01519 1.19736 D26 2.72400 -0.00010 0.00000 0.02390 0.02364 2.74764 D27 -0.82612 -0.00002 0.00000 0.01514 0.01491 -0.81120 D28 1.95018 -0.00050 0.00000 -0.04161 -0.04183 1.90835 D29 -0.27444 -0.00029 0.00000 -0.04064 -0.04063 -0.31507 D30 -2.27786 -0.00042 0.00000 -0.04069 -0.04073 -2.31860 D31 -0.60750 -0.00017 0.00000 -0.00206 -0.00210 -0.60960 D32 2.79815 -0.00032 0.00000 -0.00461 -0.00459 2.79357 D33 2.95763 0.00000 0.00000 0.00670 0.00662 2.96425 D34 0.08011 -0.00015 0.00000 0.00415 0.00413 0.08424 D35 -2.87019 0.00001 0.00000 -0.00475 -0.00468 -2.87487 D36 0.03027 0.00007 0.00000 -0.00735 -0.00731 0.02296 D37 0.00927 0.00010 0.00000 -0.00192 -0.00192 0.00735 D38 2.90973 0.00016 0.00000 -0.00453 -0.00455 2.90518 D39 0.61117 0.00000 0.00000 -0.00683 -0.00676 0.60442 D40 -2.96161 -0.00001 0.00000 0.00567 0.00571 -2.95590 D41 -2.77355 0.00004 0.00000 -0.00939 -0.00934 -2.78288 D42 -0.06315 0.00002 0.00000 0.00311 0.00313 -0.06001 D43 -1.41849 -0.00035 0.00000 0.01586 0.01668 -1.40181 D44 -1.06990 -0.00213 0.00000 0.05078 0.05082 -1.01908 D45 -0.79849 -0.00309 0.00000 0.01041 0.01027 -0.78822 D46 -3.02252 -0.00113 0.00000 0.03641 0.03633 -2.98620 D47 1.07398 -0.00058 0.00000 -0.03731 -0.03670 1.03728 D48 0.04129 -0.00009 0.00000 -0.02691 -0.02691 0.01438 D49 -2.60664 -0.00057 0.00000 -0.01775 -0.01775 -2.62439 D50 2.71755 0.00008 0.00000 -0.01959 -0.01956 2.69799 D51 0.06962 -0.00040 0.00000 -0.01043 -0.01040 0.05922 D52 2.74195 0.00019 0.00000 0.01772 0.01771 2.75966 D53 -0.42067 0.00013 0.00000 0.01714 0.01715 -0.40352 D54 0.02514 0.00026 0.00000 0.01018 0.01016 0.03530 D55 -3.13748 0.00020 0.00000 0.00960 0.00960 -3.12788 D56 -0.80222 -0.00104 0.00000 -0.00604 -0.00598 -0.80820 D57 -0.14064 0.00058 0.00000 0.00703 0.00701 -0.13363 D58 2.98709 0.00095 0.00000 0.00850 0.00859 2.99569 D59 2.78997 -0.00127 0.00000 0.00126 0.00129 2.79126 D60 -2.83164 0.00035 0.00000 0.01434 0.01428 -2.81736 D61 0.29609 0.00071 0.00000 0.01581 0.01587 0.31196 D62 -0.11665 -0.00003 0.00000 -0.00569 -0.00566 -0.12231 D63 3.04364 0.00002 0.00000 -0.00517 -0.00516 3.03848 D64 1.10056 0.00020 0.00000 0.03585 0.03613 1.13668 D65 0.15830 -0.00037 0.00000 -0.00024 -0.00025 0.15805 D66 -2.97083 -0.00071 0.00000 -0.00161 -0.00172 -2.97255 D67 1.80887 -0.00074 0.00000 -0.02313 -0.02327 1.78559 D68 -1.34846 -0.00035 0.00000 -0.02141 -0.02143 -1.36989 Item Value Threshold Converged? Maximum Force 0.003089 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.121076 0.001800 NO RMS Displacement 0.029629 0.001200 NO Predicted change in Energy=-2.808209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222841 -1.429047 0.803593 2 6 0 -2.710137 -0.912773 -0.577701 3 6 0 -2.875745 0.589240 -0.747388 4 6 0 -2.805704 1.406000 0.352913 5 6 0 -3.308194 0.941810 1.573038 6 1 0 -2.648002 0.984180 -1.719819 7 1 0 -1.643061 -1.099322 -0.638075 8 1 0 -3.156975 -1.458570 -1.392505 9 1 0 -3.898793 -2.269465 0.698577 10 1 0 -2.371683 -1.796051 1.368074 11 1 0 -2.600263 2.452693 0.234126 12 1 0 -3.486064 1.641467 2.367188 13 6 0 -3.829630 -0.320027 1.643139 14 1 0 -4.370738 -0.629769 2.517480 15 6 0 -5.606365 0.176248 0.300332 16 1 0 -6.052551 0.693737 1.115033 17 6 0 -5.110466 0.724053 -0.855476 18 1 0 -5.084612 1.755984 -1.110965 19 6 0 -6.013297 -1.221492 0.011971 20 6 0 -5.264694 -0.284166 -1.933167 21 8 0 -5.691652 -1.466219 -1.326019 22 8 0 -6.499578 -2.054834 0.708516 23 8 0 -5.096085 -0.197637 -3.109974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561210 0.000000 3 C 2.568950 1.520613 0.000000 4 C 2.900794 2.500376 1.372102 0.000000 5 C 2.494052 2.902211 2.386565 1.398812 0.000000 6 H 3.538604 2.215113 1.073995 2.121089 3.358654 7 H 2.163985 1.084941 2.093490 2.934353 3.439173 8 H 2.197284 1.077712 2.165362 3.372778 3.818263 9 H 1.083624 2.209615 3.362980 3.850113 3.380204 10 H 1.085266 2.163509 3.227828 3.387043 2.900854 11 H 3.972380 3.463740 2.124080 1.073258 2.139304 12 H 3.455744 3.974741 3.343688 2.139074 1.073234 13 C 1.517549 2.556705 2.729704 2.385850 1.367130 14 H 2.212220 3.523894 3.792143 3.358428 2.119158 15 C 2.917435 3.216371 2.953738 3.059209 2.736321 16 H 3.551122 4.076512 3.683969 3.410303 2.793350 17 C 3.309301 2.918550 2.241391 2.690201 3.032042 18 H 4.156459 3.611754 2.524396 2.731090 3.320001 19 C 2.907987 3.369552 3.701299 4.160362 3.799261 20 C 3.601357 2.959425 2.806419 3.758917 4.198140 21 O 3.260622 3.123413 3.533987 4.404220 4.459149 22 O 3.337313 4.161553 4.716244 5.074301 4.462310 23 O 4.510146 3.551982 3.336300 4.450739 5.140573 6 7 8 9 10 6 H 0.000000 7 H 2.553635 0.000000 8 H 2.516588 1.729207 0.000000 9 H 4.242561 2.871271 2.362301 0.000000 10 H 4.164267 2.245208 2.889874 1.733324 0.000000 11 H 2.444731 3.780711 4.272450 4.919418 4.403399 12 H 4.223505 4.465443 4.884036 4.272001 3.749214 13 C 3.795615 3.254585 3.311175 2.167323 2.092826 14 H 4.850500 4.197407 4.177094 2.493941 2.584100 15 C 3.672285 4.267958 3.396740 3.009304 3.936141 16 H 4.439786 5.072677 4.393692 3.686824 4.451053 17 C 2.622687 3.923627 2.977980 3.583905 4.335439 18 H 2.627443 4.496740 3.758777 4.569994 5.111025 19 C 4.380559 4.420005 3.191760 2.457804 3.928166 20 C 2.915699 3.931662 2.472655 3.568357 4.642576 21 O 3.927256 4.122980 2.535560 2.821087 4.288254 22 O 5.474218 5.129529 3.992846 2.609646 4.188258 23 O 3.053250 4.341277 2.880937 4.497892 5.479983 11 12 13 14 15 11 H 0.000000 12 H 2.447996 0.000000 13 C 3.344345 2.118901 0.000000 14 H 4.224910 2.442079 1.073876 0.000000 15 C 3.771371 3.303700 2.281711 2.663115 0.000000 16 H 3.973440 3.008811 2.499598 2.558715 1.063303 17 C 3.236750 3.723693 2.995617 3.709025 1.371823 18 H 2.909753 3.829623 3.670135 4.400801 2.181640 19 C 5.019740 4.486701 2.870845 3.053803 1.484056 20 C 4.391668 5.036332 3.853656 4.552676 2.305914 21 O 5.229590 5.306798 3.687381 4.149331 2.313005 22 O 5.978922 5.049268 3.318388 3.136100 2.437657 23 O 4.943317 5.997814 4.920464 5.690439 3.468481 16 17 18 19 20 16 H 0.000000 17 C 2.184342 0.000000 18 H 2.649593 1.063403 0.000000 19 C 2.210518 2.313593 3.314937 0.000000 20 C 3.296746 1.483815 2.206957 2.285289 0.000000 21 O 3.279389 2.314407 3.285931 1.397699 1.395770 22 O 2.814202 3.478206 4.453648 1.190002 3.411553 23 O 4.422675 2.435668 2.795140 3.411172 1.191969 21 22 23 21 O 0.000000 22 O 2.266836 0.000000 23 O 2.268589 4.472118 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 1.082040 -0.881196 -1.359704 2 6 0 0.863087 0.656989 -1.512751 3 6 0 1.208856 1.433004 -0.251598 4 6 0 2.193725 0.965501 0.581551 5 6 0 2.347811 -0.415932 0.738307 6 1 0 0.969164 2.479886 -0.258750 7 1 0 1.538642 1.024274 -2.278142 8 1 0 -0.132785 0.880358 -1.858886 9 1 0 0.212776 -1.448893 -1.670095 10 1 0 1.888269 -1.178758 -2.022467 11 1 0 2.668889 1.628957 1.278638 12 1 0 2.933015 -0.788770 1.557061 13 6 0 1.533201 -1.261810 0.038346 14 1 0 1.519892 -2.309990 0.271478 15 6 0 -0.344751 -0.636015 1.173196 16 1 0 -0.012303 -1.212836 2.002274 17 6 0 -0.435618 0.730831 1.099881 18 1 0 -0.175187 1.427892 1.859557 19 6 0 -1.330999 -1.216254 0.228178 20 6 0 -1.540969 1.058514 0.165787 21 8 0 -1.950442 -0.142003 -0.416677 22 8 0 -1.602038 -2.347210 -0.023971 23 8 0 -2.056104 2.101224 -0.095330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028818 0.8969753 0.6858276 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7168210524 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.011614 -0.000911 0.012913 Ang= -1.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603072342 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0020 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 0.000204433 -0.000827755 -0.000757996 2 6 0.000437526 -0.000286138 -0.000432096 3 6 0.000833016 0.001820005 0.002739726 4 6 -0.000430767 -0.001044266 0.000372651 5 6 0.001486360 0.001897930 -0.000207413 6 1 -0.000348148 -0.000517435 -0.000377482 7 1 -0.000200795 -0.000103041 0.000086751 8 1 -0.001195089 -0.000103162 -0.000448256 9 1 0.000926033 0.003425448 0.000006973 10 1 -0.000100566 -0.000087555 -0.000036223 11 1 0.000367657 -0.000206038 -0.000174022 12 1 0.000130082 0.000026905 0.000004098 13 6 -0.000977098 -0.001564056 -0.000328220 14 1 -0.000072834 -0.000054113 -0.000090689 15 6 -0.001091146 -0.002555235 0.002406104 16 1 0.000586529 0.000517888 -0.000021415 17 6 -0.001767093 -0.003985847 -0.001954665 18 1 0.000011098 0.000063256 0.000392719 19 6 0.001535892 0.002978660 -0.001556296 20 6 -0.001068375 0.000863120 -0.003836737 21 8 -0.000129751 0.002236351 0.000764712 22 8 -0.001114468 -0.001584335 0.001384756 23 8 0.001977505 -0.000910589 0.002063020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985847 RMS 0.001355469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003277571 RMS 0.000945259 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32551 -0.00317 0.00077 0.01439 0.02140 Eigenvalues --- 0.02197 0.02792 0.02836 0.03278 0.03621 Eigenvalues --- 0.03945 0.04467 0.04475 0.04568 0.04973 Eigenvalues --- 0.05391 0.05619 0.05852 0.06474 0.07028 Eigenvalues --- 0.07199 0.07493 0.08776 0.08953 0.09444 Eigenvalues --- 0.09959 0.10882 0.11725 0.11950 0.12297 Eigenvalues --- 0.14390 0.15803 0.17113 0.18581 0.19221 Eigenvalues --- 0.19648 0.21915 0.22923 0.23870 0.24506 Eigenvalues --- 0.27228 0.29034 0.29900 0.31297 0.34010 Eigenvalues --- 0.34221 0.34936 0.39007 0.39585 0.40325 Eigenvalues --- 0.40595 0.40646 0.40685 0.40741 0.40877 Eigenvalues --- 0.41033 0.42165 0.45474 0.51871 0.61705 Eigenvalues --- 0.65941 0.71329 0.77602 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.30514 -0.25178 0.21703 0.19679 0.19665 R15 D31 R19 R8 D22 1 0.19101 0.17849 -0.17304 -0.16978 -0.15753 RFO step: Lambda0=1.375290988D-05 Lambda=-3.41015540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08471553 RMS(Int)= 0.00512325 Iteration 2 RMS(Cart)= 0.00733361 RMS(Int)= 0.00165377 Iteration 3 RMS(Cart)= 0.00004032 RMS(Int)= 0.00165358 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00165358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95026 -0.00073 0.00000 -0.01124 -0.01195 2.93831 R2 2.04775 -0.00197 0.00000 -0.01667 -0.01525 2.03250 R3 2.05086 -0.00007 0.00000 0.00054 0.00054 2.05139 R4 2.86775 -0.00014 0.00000 -0.01347 -0.01341 2.85434 R5 2.87354 0.00049 0.00000 0.00842 0.00788 2.88142 R6 2.05024 -0.00018 0.00000 0.00215 0.00215 2.05239 R7 2.03658 0.00207 0.00000 0.00625 0.00455 2.04113 R8 2.59290 -0.00096 0.00000 0.00060 0.00075 2.59364 R9 2.02956 0.00008 0.00000 0.00115 0.00115 2.03071 R10 2.64337 -0.00127 0.00000 -0.01691 -0.01630 2.62707 R11 2.02816 -0.00011 0.00000 -0.00064 -0.00064 2.02753 R12 2.02812 0.00000 0.00000 -0.00008 -0.00008 2.02804 R13 2.58350 0.00154 0.00000 0.03606 0.03652 2.62002 R14 5.44418 0.00018 0.00000 0.03083 0.03173 5.47592 R15 6.74322 0.00040 0.00000 -0.03349 -0.03185 6.71137 R16 8.49978 -0.00101 0.00000 -0.07237 -0.07463 8.42515 R17 2.02933 -0.00002 0.00000 -0.00009 -0.00009 2.02924 R18 2.00935 -0.00001 0.00000 -0.00085 -0.00085 2.00850 R19 2.59237 0.00175 0.00000 0.01928 0.01931 2.61168 R20 2.80446 -0.00241 0.00000 -0.03707 -0.03728 2.76718 R21 2.00954 -0.00003 0.00000 -0.00051 -0.00051 2.00903 R22 2.80400 -0.00206 0.00000 -0.03097 -0.03071 2.77329 R23 2.64127 -0.00021 0.00000 0.01135 0.01118 2.65245 R24 2.24878 0.00238 0.00000 0.01294 0.01294 2.26172 R25 2.63762 -0.00066 0.00000 -0.01830 -0.01821 2.61941 R26 2.25250 -0.00134 0.00000 -0.00964 -0.00786 2.24463 A1 1.95582 -0.00059 0.00000 -0.03151 -0.03451 1.92130 A2 1.89068 0.00049 0.00000 0.01859 0.02077 1.91145 A3 1.95964 0.00033 0.00000 -0.00253 -0.00475 1.95489 A4 1.85185 -0.00055 0.00000 -0.01805 -0.01837 1.83348 A5 1.95085 0.00074 0.00000 0.00534 0.00847 1.95932 A6 1.84728 -0.00047 0.00000 0.03188 0.03123 1.87851 A7 1.97100 -0.00078 0.00000 0.00581 0.00570 1.97670 A8 1.89164 0.00037 0.00000 -0.00487 -0.00310 1.88854 A9 1.94474 -0.00018 0.00000 -0.04499 -0.04982 1.89492 A10 1.84496 -0.00045 0.00000 -0.03176 -0.03271 1.81225 A11 1.95058 0.00130 0.00000 0.07187 0.07394 2.02452 A12 1.85317 -0.00028 0.00000 0.00200 0.00391 1.85708 A13 2.08626 0.00065 0.00000 -0.01064 -0.01188 2.07438 A14 2.02770 -0.00095 0.00000 -0.02357 -0.02332 2.00439 A15 2.09019 0.00025 0.00000 0.01923 0.01943 2.10962 A16 2.07556 0.00017 0.00000 -0.00746 -0.00836 2.06719 A17 2.09618 -0.00030 0.00000 -0.00466 -0.00497 2.09121 A18 2.08166 0.00013 0.00000 -0.00051 -0.00080 2.08086 A19 2.08132 0.00016 0.00000 0.00397 0.00386 2.08518 A20 2.08062 -0.00051 0.00000 0.00261 0.00250 2.08312 A21 2.09503 0.00034 0.00000 -0.00810 -0.00797 2.08707 A22 2.10381 0.00219 0.00000 -0.16535 -0.16687 1.93694 A23 1.44925 0.00295 0.00000 0.04096 0.03916 1.48841 A24 1.46144 0.00210 0.00000 0.00775 0.00465 1.46609 A25 2.08707 -0.00028 0.00000 0.01308 0.01240 2.09947 A26 2.02764 0.00004 0.00000 0.00302 0.00266 2.03030 A27 2.09457 0.00007 0.00000 0.00013 0.00020 2.09478 A28 2.21792 -0.00014 0.00000 -0.01354 -0.01359 2.20432 A29 2.08540 0.00112 0.00000 0.04093 0.04122 2.12662 A30 1.88758 -0.00109 0.00000 -0.02196 -0.02241 1.86517 A31 2.21270 -0.00115 0.00000 -0.03677 -0.03687 2.17582 A32 1.87866 0.00182 0.00000 0.02735 0.02729 1.90595 A33 2.07990 -0.00037 0.00000 0.00835 0.00848 2.08838 A34 1.86274 -0.00046 0.00000 0.00564 0.00502 1.86776 A35 2.28879 0.00017 0.00000 0.00838 0.00867 2.29746 A36 2.13146 0.00028 0.00000 -0.01425 -0.01399 2.11747 A37 1.37208 -0.00222 0.00000 -0.03864 -0.03801 1.33407 A38 0.82997 0.00130 0.00000 0.00051 0.00076 0.83073 A39 1.86638 -0.00220 0.00000 -0.01939 -0.02010 1.84629 A40 2.28238 0.00126 0.00000 -0.00634 -0.00899 2.27338 A41 2.13436 0.00095 0.00000 0.02680 0.02560 2.15996 A42 1.91614 0.00197 0.00000 0.01449 0.01411 1.93024 A43 0.48310 -0.00026 0.00000 -0.01924 -0.01959 0.46352 A44 1.01793 0.00070 0.00000 0.04419 0.03788 1.05581 D1 2.25727 0.00141 0.00000 -0.11175 -0.11075 2.14653 D2 -1.98794 0.00065 0.00000 -0.15066 -0.14963 -2.13756 D3 0.04496 0.00043 0.00000 -0.17667 -0.17376 -0.12880 D4 -1.98890 0.00070 0.00000 -0.14040 -0.14028 -2.12918 D5 0.04908 -0.00006 0.00000 -0.17931 -0.17916 -0.13009 D6 2.08197 -0.00028 0.00000 -0.20531 -0.20330 1.87867 D7 0.04473 0.00062 0.00000 -0.09125 -0.09117 -0.04645 D8 2.08271 -0.00015 0.00000 -0.13016 -0.13005 1.95265 D9 -2.16759 -0.00037 0.00000 -0.15617 -0.15419 -2.32178 D10 -0.76244 0.00046 0.00000 0.05387 0.05877 -0.70366 D11 -0.57506 0.00041 0.00000 0.06121 0.06403 -0.51103 D12 -2.82269 0.00052 0.00000 0.05959 0.06270 -2.75999 D13 -2.63532 0.00048 0.00000 0.06693 0.06795 -2.56736 D14 1.45484 0.00102 0.00000 0.02937 0.03195 1.48679 D15 1.64221 0.00098 0.00000 0.03671 0.03721 1.67942 D16 -0.60263 -0.00068 0.00000 0.07363 0.07251 -0.53012 D17 2.94211 -0.00026 0.00000 0.03161 0.03036 2.97247 D18 -2.81784 -0.00076 0.00000 0.11385 0.11574 -2.70210 D19 0.72690 -0.00034 0.00000 0.07183 0.07359 0.80049 D20 1.45689 -0.00021 0.00000 0.11432 0.11499 1.57188 D21 -1.28155 0.00022 0.00000 0.07229 0.07284 -1.20871 D22 0.53843 0.00013 0.00000 0.08035 0.08157 0.62000 D23 -3.02041 0.00004 0.00000 0.04751 0.04936 -2.97105 D24 -1.52698 0.00038 0.00000 0.10319 0.10263 -1.42435 D25 1.19736 0.00030 0.00000 0.07034 0.07042 1.26778 D26 2.74764 0.00032 0.00000 0.08324 0.08073 2.82837 D27 -0.81120 0.00024 0.00000 0.05040 0.04852 -0.76269 D28 1.90835 -0.00063 0.00000 0.15018 0.14658 2.05493 D29 -0.31507 -0.00048 0.00000 0.12106 0.12117 -0.19390 D30 -2.31860 -0.00045 0.00000 0.12145 0.11949 -2.19911 D31 -0.60960 -0.00048 0.00000 -0.02834 -0.02883 -0.63843 D32 2.79357 -0.00052 0.00000 0.02611 0.02590 2.81946 D33 2.96425 -0.00012 0.00000 0.01626 0.01619 2.98044 D34 0.08424 -0.00015 0.00000 0.07071 0.07091 0.15515 D35 -2.87487 0.00004 0.00000 0.01292 0.01354 -2.86133 D36 0.02296 0.00000 0.00000 0.00485 0.00513 0.02809 D37 0.00735 0.00000 0.00000 -0.04168 -0.04148 -0.03413 D38 2.90518 -0.00003 0.00000 -0.04976 -0.04989 2.85530 D39 0.60442 0.00038 0.00000 -0.02328 -0.02253 0.58189 D40 -2.95590 -0.00007 0.00000 0.02119 0.02189 -2.93401 D41 -2.78288 0.00032 0.00000 -0.02970 -0.02926 -2.81214 D42 -0.06001 -0.00013 0.00000 0.01478 0.01516 -0.04486 D43 -1.40181 -0.00034 0.00000 0.01348 0.02182 -1.37999 D44 -1.01908 -0.00262 0.00000 -0.13035 -0.12691 -1.14599 D45 -0.78822 -0.00328 0.00000 -0.09578 -0.09862 -0.88684 D46 -2.98620 -0.00132 0.00000 -0.11294 -0.11402 -3.10021 D47 1.03728 -0.00082 0.00000 0.06910 0.06759 1.10487 D48 0.01438 0.00014 0.00000 0.01682 0.01690 0.03128 D49 -2.62439 -0.00056 0.00000 0.01299 0.01348 -2.61092 D50 2.69799 0.00014 0.00000 0.04017 0.03974 2.73773 D51 0.05922 -0.00056 0.00000 0.03634 0.03632 0.09553 D52 2.75966 0.00013 0.00000 -0.05475 -0.05437 2.70529 D53 -0.40352 -0.00006 0.00000 -0.06762 -0.06744 -0.47096 D54 0.03530 0.00046 0.00000 -0.06096 -0.06015 -0.02485 D55 -3.12788 0.00026 0.00000 -0.07383 -0.07322 3.08208 D56 -0.80820 -0.00093 0.00000 0.01611 0.01503 -0.79317 D57 -0.13363 0.00063 0.00000 0.00182 0.00198 -0.13165 D58 2.99569 0.00098 0.00000 0.10380 0.10397 3.09965 D59 2.79126 -0.00123 0.00000 0.02852 0.02757 2.81883 D60 -2.81736 0.00033 0.00000 0.01422 0.01452 -2.80284 D61 0.31196 0.00068 0.00000 0.11621 0.11650 0.42847 D62 -0.12231 -0.00024 0.00000 0.06133 0.06225 -0.06005 D63 3.03848 -0.00007 0.00000 0.07247 0.07338 3.11186 D64 1.13668 0.00019 0.00000 -0.08116 -0.07898 1.05770 D65 0.15805 -0.00026 0.00000 -0.04232 -0.04232 0.11573 D66 -2.97255 -0.00059 0.00000 -0.13344 -0.13565 -3.10820 D67 1.78559 -0.00084 0.00000 0.00519 0.00299 1.78858 D68 -1.36989 -0.00045 0.00000 0.12029 0.12076 -1.24913 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.341642 0.001800 NO RMS Displacement 0.086831 0.001200 NO Predicted change in Energy=-1.743620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252859 -1.427870 0.839780 2 6 0 -2.764685 -0.931002 -0.550357 3 6 0 -2.963486 0.566384 -0.758379 4 6 0 -2.804658 1.410617 0.312039 5 6 0 -3.226133 0.978489 1.564334 6 1 0 -2.790398 0.909695 -1.761851 7 1 0 -1.687184 -1.058908 -0.597222 8 1 0 -3.181576 -1.574175 -1.311400 9 1 0 -3.986066 -2.205223 0.717540 10 1 0 -2.428573 -1.898204 1.366808 11 1 0 -2.644721 2.458467 0.145931 12 1 0 -3.354714 1.693751 2.354020 13 6 0 -3.758779 -0.294319 1.700343 14 1 0 -4.260173 -0.572724 2.608197 15 6 0 -5.662654 0.140363 0.300594 16 1 0 -6.149097 0.642514 1.101142 17 6 0 -5.132720 0.728229 -0.832378 18 1 0 -5.126995 1.773786 -1.024821 19 6 0 -5.980549 -1.245633 -0.048990 20 6 0 -5.221426 -0.215785 -1.952515 21 8 0 -5.650988 -1.413641 -1.402984 22 8 0 -6.403399 -2.153895 0.605766 23 8 0 -4.915296 -0.084877 -3.092705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554886 0.000000 3 C 2.571945 1.524782 0.000000 4 C 2.921713 2.495697 1.372497 0.000000 5 C 2.513217 2.886348 2.373564 1.390187 0.000000 6 H 3.527969 2.203757 1.074606 2.133576 3.355310 7 H 2.156953 1.086078 2.072798 2.859031 3.345396 8 H 2.157327 1.080118 2.221574 3.418568 3.845507 9 H 1.075552 2.173240 3.302395 3.825501 3.380914 10 H 1.085550 2.173470 3.297991 3.493175 2.991735 11 H 3.994356 3.462327 2.121170 1.072922 2.130785 12 H 3.470997 3.958898 3.333323 2.133638 1.073190 13 C 1.510451 2.541504 2.723714 2.396778 1.386453 14 H 2.207546 3.513020 3.783226 3.365191 2.136621 15 C 2.925267 3.204709 2.930602 3.127590 2.869865 16 H 3.569733 4.081378 3.689408 3.521071 2.978446 17 C 3.313420 2.905198 2.176522 2.682390 3.072772 18 H 4.152075 3.622362 2.491904 2.704133 3.309003 19 C 2.874615 3.269883 3.590168 4.155995 3.890545 20 C 3.625095 2.917731 2.671338 3.689737 4.216125 21 O 3.283476 3.048057 3.399806 4.361116 4.517430 22 O 3.241570 4.009031 4.592800 5.073752 4.563518 23 O 4.475686 3.435780 3.111717 4.275930 5.066757 6 7 8 9 10 6 H 0.000000 7 H 2.539457 0.000000 8 H 2.554513 1.734577 0.000000 9 H 4.156888 2.885740 2.272009 0.000000 10 H 4.219446 2.260860 2.800858 1.715108 0.000000 11 H 2.461615 3.720360 4.321369 4.886302 4.529663 12 H 4.227717 4.366648 4.913718 4.275357 3.838550 13 C 3.791333 3.186677 3.322919 2.160814 2.110246 14 H 4.843049 4.139004 4.186827 2.512922 2.579283 15 C 3.618757 4.248374 3.419636 2.913171 3.968859 16 H 4.421422 5.068327 4.420435 3.596590 4.513105 17 C 2.526524 3.888557 3.055731 3.510299 4.364284 18 H 2.597990 4.476527 3.882734 4.491109 5.146346 19 C 4.213834 4.332251 3.088020 2.342294 3.879028 20 C 2.685694 3.877955 2.533226 3.551502 4.652791 21 O 3.702654 4.060397 2.476318 2.809837 4.276740 22 O 5.295750 4.988874 3.793645 2.420460 4.055096 23 O 2.697320 4.194863 2.897730 4.458397 5.418413 11 12 13 14 15 11 H 0.000000 12 H 2.442240 0.000000 13 C 3.351889 2.131428 0.000000 14 H 4.226175 2.453848 1.073826 0.000000 15 C 3.808602 3.457768 2.402704 2.792934 0.000000 16 H 4.060882 3.237804 2.636345 2.704820 1.062855 17 C 3.184486 3.774476 3.057449 3.780393 1.382043 18 H 2.828628 3.816274 3.684508 4.410931 2.170651 19 C 4.988597 4.616215 2.983525 3.236224 1.464326 20 C 4.265502 5.067266 3.935591 4.674560 2.323365 21 O 5.141011 5.389233 3.803153 4.327942 2.305914 22 O 5.967662 5.211070 3.413229 3.332154 2.430114 23 O 4.702433 5.938497 4.935049 5.759121 3.481919 16 17 18 19 20 16 H 0.000000 17 C 2.186062 0.000000 18 H 2.616140 1.063135 0.000000 19 C 2.217276 2.286623 3.285984 0.000000 20 C 3.304856 1.467563 2.197255 2.293526 0.000000 21 O 3.278191 2.276357 3.252271 1.403616 1.386133 22 O 2.851310 3.462589 4.440124 1.196849 3.420253 23 O 4.431672 2.411948 2.788474 3.427291 1.187807 21 22 23 21 O 0.000000 22 O 2.269180 0.000000 23 O 2.272007 4.491545 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 1.081864 -0.972867 -1.291982 2 6 0 0.774566 0.533536 -1.524333 3 6 0 1.063017 1.401942 -0.304649 4 6 0 2.132183 1.085625 0.495712 5 6 0 2.427682 -0.256425 0.705953 6 1 0 0.708633 2.413856 -0.376902 7 1 0 1.461462 0.907679 -2.277829 8 1 0 -0.216576 0.621603 -1.944498 9 1 0 0.201694 -1.562330 -1.478119 10 1 0 1.808223 -1.311963 -2.023990 11 1 0 2.533291 1.821511 1.165596 12 1 0 3.076767 -0.533813 1.514335 13 6 0 1.661447 -1.227311 0.079443 14 1 0 1.749996 -2.255640 0.375757 15 6 0 -0.367299 -0.645903 1.227981 16 1 0 -0.043796 -1.177811 2.089421 17 6 0 -0.456582 0.727298 1.099959 18 1 0 -0.181295 1.424105 1.854235 19 6 0 -1.315737 -1.224118 0.273840 20 6 0 -1.542992 1.055739 0.169593 21 8 0 -1.959652 -0.153198 -0.365411 22 8 0 -1.557110 -2.359301 -0.018642 23 8 0 -1.964149 2.110964 -0.176835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033777 0.9109193 0.6910327 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9114350186 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.020656 -0.005038 -0.010108 Ang= 2.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.598511033 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0019 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 0.001767213 -0.001265305 -0.000822457 2 6 0.009044022 -0.002624193 0.004872173 3 6 0.000995850 -0.004519452 -0.008092383 4 6 -0.005732439 0.000800303 -0.005747961 5 6 -0.011895660 -0.018139330 0.009067516 6 1 0.000480378 0.001948076 0.001266451 7 1 -0.000633878 -0.002081333 -0.000521991 8 1 -0.000925741 0.008927859 -0.004615160 9 1 -0.002718034 -0.000153171 0.004469398 10 1 0.001739785 0.003013020 0.000300443 11 1 0.003473240 -0.000193569 0.000182463 12 1 0.000326812 -0.000401853 0.000126267 13 6 0.003694180 0.014315858 -0.001521269 14 1 -0.000048280 0.001150967 -0.000022761 15 6 0.009075505 0.007159700 -0.009773576 16 1 0.002995903 -0.001658124 0.003023358 17 6 -0.005250076 0.010900498 0.015110714 18 1 0.000323511 0.000819427 -0.001528029 19 6 -0.007274352 -0.011132018 0.004725709 20 6 0.005908145 -0.005528162 0.007243746 21 8 -0.003204079 -0.006059745 -0.002690724 22 8 0.000816168 0.006176714 -0.005645569 23 8 -0.002958176 -0.001456166 -0.009406357 ------------------------------------------------------------------- Cartesian Forces: Max 0.018139330 RMS 0.005873026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018243014 RMS 0.003360939 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32231 -0.00067 0.00678 0.01478 0.02154 Eigenvalues --- 0.02201 0.02811 0.03066 0.03417 0.03683 Eigenvalues --- 0.03932 0.04462 0.04479 0.04612 0.05028 Eigenvalues --- 0.05396 0.05600 0.05847 0.06635 0.07020 Eigenvalues --- 0.07301 0.07588 0.08776 0.08956 0.09486 Eigenvalues --- 0.09831 0.10865 0.11564 0.11913 0.12371 Eigenvalues --- 0.14324 0.15878 0.17179 0.18596 0.19176 Eigenvalues --- 0.19964 0.21947 0.22864 0.24029 0.24751 Eigenvalues --- 0.27386 0.29035 0.30205 0.31420 0.33968 Eigenvalues --- 0.34262 0.34950 0.39334 0.39613 0.40342 Eigenvalues --- 0.40605 0.40659 0.40700 0.40743 0.40896 Eigenvalues --- 0.41056 0.42564 0.45456 0.51983 0.61594 Eigenvalues --- 0.66034 0.71394 0.78029 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 R15 1 -0.30027 -0.25346 0.21378 0.20030 0.19536 A44 D31 R19 R8 D22 1 0.19047 0.17889 -0.17269 -0.16930 -0.16159 RFO step: Lambda0=5.541324403D-05 Lambda=-8.20197565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.04230364 RMS(Int)= 0.00140764 Iteration 2 RMS(Cart)= 0.00167303 RMS(Int)= 0.00069968 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00069968 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93831 0.00284 0.00000 0.00652 0.00688 2.94519 R2 2.03250 0.00068 0.00000 0.00103 0.00203 2.03453 R3 2.05139 0.00016 0.00000 -0.00096 -0.00096 2.05044 R4 2.85434 0.00079 0.00000 0.00492 0.00511 2.85945 R5 2.88142 -0.00302 0.00000 0.00059 0.00045 2.88187 R6 2.05239 -0.00036 0.00000 -0.00116 -0.00116 2.05123 R7 2.04113 -0.00239 0.00000 0.00290 0.00182 2.04294 R8 2.59364 0.00017 0.00000 -0.00138 -0.00157 2.59207 R9 2.03071 -0.00048 0.00000 -0.00074 -0.00074 2.02997 R10 2.62707 0.00884 0.00000 0.00724 0.00719 2.63426 R11 2.02753 0.00030 0.00000 0.00049 0.00049 2.02802 R12 2.02804 -0.00021 0.00000 0.00021 0.00021 2.02825 R13 2.62002 -0.01824 0.00000 -0.03278 -0.03264 2.58738 R14 5.47592 -0.00145 0.00000 -0.09783 -0.09645 5.37947 R15 6.71137 -0.00363 0.00000 -0.17199 -0.17193 6.53944 R16 8.42515 0.00430 0.00000 -0.18660 -0.18773 8.23742 R17 2.02924 -0.00030 0.00000 0.00001 0.00001 2.02925 R18 2.00850 0.00012 0.00000 0.00107 0.00107 2.00957 R19 2.61168 -0.00770 0.00000 -0.00887 -0.00891 2.60277 R20 2.76718 0.00832 0.00000 0.02056 0.02053 2.78771 R21 2.00903 0.00108 0.00000 -0.00015 -0.00015 2.00888 R22 2.77329 0.01126 0.00000 0.02159 0.02161 2.79490 R23 2.65245 0.00015 0.00000 0.00026 0.00028 2.65273 R24 2.26172 -0.00806 0.00000 -0.00765 -0.00765 2.25406 R25 2.61941 0.00318 0.00000 0.00378 0.00382 2.62323 R26 2.24463 0.00690 0.00000 0.00191 0.00227 2.24690 A1 1.92130 0.00277 0.00000 0.01496 0.01480 1.93610 A2 1.91145 -0.00237 0.00000 -0.00841 -0.00712 1.90433 A3 1.95489 0.00186 0.00000 0.00336 0.00208 1.95697 A4 1.83348 0.00259 0.00000 0.00564 0.00513 1.83860 A5 1.95932 -0.00600 0.00000 -0.02254 -0.02154 1.93778 A6 1.87851 0.00115 0.00000 0.00693 0.00673 1.88525 A7 1.97670 -0.00028 0.00000 -0.00522 -0.00477 1.97193 A8 1.88854 -0.00091 0.00000 0.00394 0.00433 1.89287 A9 1.89492 0.00244 0.00000 0.02026 0.01918 1.91409 A10 1.81225 0.00286 0.00000 0.00466 0.00432 1.81657 A11 2.02452 -0.00543 0.00000 -0.02409 -0.02444 2.00009 A12 1.85708 0.00165 0.00000 0.00152 0.00243 1.85951 A13 2.07438 -0.00342 0.00000 -0.00467 -0.00473 2.06965 A14 2.00439 0.00306 0.00000 0.00986 0.00977 2.01416 A15 2.10962 0.00074 0.00000 -0.00664 -0.00647 2.10315 A16 2.06719 0.00146 0.00000 0.00363 0.00321 2.07041 A17 2.09121 -0.00064 0.00000 0.00193 0.00204 2.09325 A18 2.08086 -0.00031 0.00000 -0.00044 -0.00038 2.08048 A19 2.08518 -0.00028 0.00000 -0.00564 -0.00572 2.07946 A20 2.08312 0.00126 0.00000 0.00321 0.00322 2.08634 A21 2.08707 -0.00067 0.00000 0.00300 0.00302 2.09009 A22 1.93694 -0.00121 0.00000 0.05410 0.05311 1.99005 A23 1.48841 -0.00551 0.00000 0.03861 0.03803 1.52644 A24 1.46609 -0.00389 0.00000 0.04302 0.04240 1.50849 A25 2.09947 -0.00009 0.00000 0.00640 0.00675 2.10622 A26 2.03030 0.00128 0.00000 -0.00213 -0.00241 2.02789 A27 2.09478 -0.00114 0.00000 -0.00264 -0.00273 2.09204 A28 2.20432 -0.00035 0.00000 0.01117 0.01118 2.21550 A29 2.12662 -0.00302 0.00000 -0.02341 -0.02323 2.10338 A30 1.86517 0.00318 0.00000 0.00937 0.00916 1.87433 A31 2.17582 0.00281 0.00000 0.01150 0.01162 2.18744 A32 1.90595 -0.00315 0.00000 -0.01063 -0.01082 1.89513 A33 2.08838 0.00131 0.00000 0.00035 0.00039 2.08877 A34 1.86776 0.00075 0.00000 -0.00102 -0.00116 1.86659 A35 2.29746 0.00062 0.00000 -0.00158 -0.00150 2.29596 A36 2.11747 -0.00142 0.00000 0.00263 0.00270 2.12017 A37 1.33407 -0.00149 0.00000 0.02187 0.02261 1.35668 A38 0.83073 0.00232 0.00000 0.01058 0.01056 0.84129 A39 1.84629 0.00265 0.00000 0.01065 0.01053 1.85681 A40 2.27338 0.00117 0.00000 0.00594 0.00590 2.27928 A41 2.15996 -0.00369 0.00000 -0.01449 -0.01466 2.14530 A42 1.93024 -0.00315 0.00000 -0.00529 -0.00539 1.92485 A43 0.46352 0.00167 0.00000 0.03852 0.03838 0.50190 A44 1.05581 -0.00117 0.00000 0.03421 0.03292 1.08872 D1 2.14653 -0.00518 0.00000 -0.05030 -0.05003 2.09649 D2 -2.13756 -0.00241 0.00000 -0.04506 -0.04473 -2.18230 D3 -0.12880 0.00032 0.00000 -0.03067 -0.02929 -0.15809 D4 -2.12918 -0.00186 0.00000 -0.03989 -0.03961 -2.16879 D5 -0.13009 0.00092 0.00000 -0.03465 -0.03431 -0.16440 D6 1.87867 0.00365 0.00000 -0.02025 -0.01887 1.85981 D7 -0.04645 -0.00082 0.00000 -0.03467 -0.03460 -0.08105 D8 1.95265 0.00196 0.00000 -0.02943 -0.02930 1.92335 D9 -2.32178 0.00469 0.00000 -0.01504 -0.01386 -2.33563 D10 -0.70366 -0.00174 0.00000 0.00230 0.00467 -0.69899 D11 -0.51103 -0.00128 0.00000 0.00948 0.01236 -0.49868 D12 -2.75999 -0.00177 0.00000 0.00161 0.00270 -2.75729 D13 -2.56736 -0.00131 0.00000 0.00880 0.01039 -2.55698 D14 1.48679 -0.00163 0.00000 0.00142 0.00256 1.48936 D15 1.67942 -0.00118 0.00000 0.00860 0.01025 1.68967 D16 -0.53012 0.00021 0.00000 0.03102 0.03072 -0.49940 D17 2.97247 0.00031 0.00000 0.02682 0.02658 2.99905 D18 -2.70210 -0.00028 0.00000 0.02594 0.02609 -2.67601 D19 0.80049 -0.00018 0.00000 0.02174 0.02195 0.82244 D20 1.57188 -0.00085 0.00000 0.02719 0.02760 1.59948 D21 -1.20871 -0.00075 0.00000 0.02299 0.02346 -1.18525 D22 0.62000 -0.00224 0.00000 0.01524 0.01558 0.63559 D23 -2.97105 -0.00113 0.00000 0.01041 0.01082 -2.96023 D24 -1.42435 -0.00276 0.00000 0.01029 0.01016 -1.41419 D25 1.26778 -0.00165 0.00000 0.00545 0.00540 1.27318 D26 2.82837 -0.00388 0.00000 0.01776 0.01684 2.84521 D27 -0.76269 -0.00277 0.00000 0.01292 0.01208 -0.75061 D28 2.05493 -0.00254 0.00000 -0.07642 -0.07744 1.97749 D29 -0.19390 0.00014 0.00000 -0.06750 -0.06772 -0.26162 D30 -2.19911 -0.00153 0.00000 -0.06104 -0.06136 -2.26047 D31 -0.63843 0.00081 0.00000 0.00433 0.00402 -0.63442 D32 2.81946 -0.00093 0.00000 -0.01348 -0.01351 2.80595 D33 2.98044 -0.00088 0.00000 0.00510 0.00473 2.98517 D34 0.15515 -0.00262 0.00000 -0.01271 -0.01279 0.14235 D35 -2.86133 -0.00092 0.00000 -0.01156 -0.01123 -2.87256 D36 0.02809 0.00036 0.00000 -0.00858 -0.00846 0.01963 D37 -0.03413 0.00075 0.00000 0.00657 0.00661 -0.02752 D38 2.85530 0.00202 0.00000 0.00955 0.00938 2.86467 D39 0.58189 -0.00119 0.00000 -0.01001 -0.00957 0.57232 D40 -2.93401 -0.00078 0.00000 -0.00545 -0.00511 -2.93912 D41 -2.81214 0.00015 0.00000 -0.00829 -0.00806 -2.82020 D42 -0.04486 0.00056 0.00000 -0.00373 -0.00360 -0.04846 D43 -1.37999 0.00322 0.00000 0.01797 0.02129 -1.35870 D44 -1.14599 0.00845 0.00000 0.08236 0.08305 -1.06294 D45 -0.88684 0.00689 0.00000 0.00674 0.00601 -0.88082 D46 -3.10021 0.00277 0.00000 0.02821 0.02778 -3.07243 D47 1.10487 -0.00005 0.00000 -0.08086 -0.07888 1.02599 D48 0.03128 -0.00072 0.00000 -0.02340 -0.02331 0.00797 D49 -2.61092 -0.00283 0.00000 -0.02502 -0.02483 -2.63575 D50 2.73773 -0.00178 0.00000 -0.03643 -0.03642 2.70132 D51 0.09553 -0.00390 0.00000 -0.03805 -0.03794 0.05760 D52 2.70529 0.00317 0.00000 0.03228 0.03245 2.73774 D53 -0.47096 0.00145 0.00000 0.03349 0.03359 -0.43737 D54 -0.02485 0.00346 0.00000 0.03458 0.03480 0.00995 D55 3.08208 0.00174 0.00000 0.03580 0.03593 3.11802 D56 -0.79317 0.00261 0.00000 0.00394 0.00366 -0.78951 D57 -0.13165 0.00243 0.00000 0.02632 0.02637 -0.10528 D58 3.09965 0.00098 0.00000 0.00057 0.00079 3.10044 D59 2.81883 0.00003 0.00000 -0.00151 -0.00175 2.81709 D60 -2.80284 -0.00014 0.00000 0.02086 0.02097 -2.78187 D61 0.42847 -0.00159 0.00000 -0.00489 -0.00462 0.42385 D62 -0.06005 -0.00210 0.00000 -0.01889 -0.01868 -0.07873 D63 3.11186 -0.00064 0.00000 -0.01985 -0.01958 3.09228 D64 1.05770 -0.00393 0.00000 0.03017 0.03102 1.08873 D65 0.11573 -0.00022 0.00000 -0.00332 -0.00340 0.11233 D66 -3.10820 0.00140 0.00000 0.02152 0.02093 -3.08727 D67 1.78858 -0.00409 0.00000 -0.03139 -0.03215 1.75643 D68 -1.24913 -0.00610 0.00000 -0.06256 -0.06273 -1.31186 Item Value Threshold Converged? Maximum Force 0.018243 0.000450 NO RMS Force 0.003361 0.000300 NO Maximum Displacement 0.187331 0.001800 NO RMS Displacement 0.041736 0.001200 NO Predicted change in Energy=-3.232263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.251075 -1.429032 0.809501 2 6 0 -2.726261 -0.909994 -0.563152 3 6 0 -2.945677 0.586629 -0.757224 4 6 0 -2.815364 1.415162 0.328143 5 6 0 -3.244256 0.957454 1.573038 6 1 0 -2.760894 0.954626 -1.749378 7 1 0 -1.646940 -1.023512 -0.583530 8 1 0 -3.115936 -1.528874 -1.359314 9 1 0 -4.006244 -2.183976 0.671998 10 1 0 -2.441530 -1.925032 1.334801 11 1 0 -2.656115 2.466524 0.183241 12 1 0 -3.382385 1.662842 2.370111 13 6 0 -3.759552 -0.305943 1.686861 14 1 0 -4.260337 -0.599807 2.590171 15 6 0 -5.643817 0.161568 0.302185 16 1 0 -6.108950 0.674520 1.109274 17 6 0 -5.124722 0.720613 -0.844567 18 1 0 -5.115718 1.758856 -1.072719 19 6 0 -6.016939 -1.229858 -0.015461 20 6 0 -5.226626 -0.268811 -1.939137 21 8 0 -5.684297 -1.445471 -1.362094 22 8 0 -6.479555 -2.098435 0.658578 23 8 0 -4.933943 -0.184008 -3.088433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558528 0.000000 3 C 2.571145 1.525021 0.000000 4 C 2.917360 2.491726 1.371667 0.000000 5 C 2.505664 2.884266 2.378399 1.393991 0.000000 6 H 3.531284 2.210235 1.074214 2.128650 3.357394 7 H 2.162922 1.085466 2.075920 2.853681 3.335630 8 H 2.175314 1.081079 2.206095 3.406641 3.846684 9 H 1.076628 2.187917 3.292982 3.806603 3.355753 10 H 1.085044 2.171083 3.307442 3.508562 3.001641 11 H 3.990180 3.458742 2.121868 1.073181 2.134183 12 H 3.465895 3.956516 3.336041 2.133657 1.073302 13 C 1.513155 2.548554 2.726284 2.387427 1.369181 14 H 2.208395 3.520377 3.786953 3.356311 2.119444 15 C 2.917634 3.226327 2.929673 3.093916 2.829557 16 H 3.561214 4.092711 3.673940 3.465029 2.915750 17 C 3.296584 2.913879 2.184907 2.681564 3.071980 18 H 4.145151 3.618277 2.486510 2.715174 3.338360 19 C 2.893136 3.351245 3.644515 4.167047 3.872394 20 C 3.578257 2.925111 2.707660 3.713558 4.215316 21 O 3.261390 3.110469 3.463429 4.389864 4.510304 22 O 3.300600 4.122163 4.658579 5.087322 4.543330 23 O 4.424480 3.431903 3.159370 4.326513 5.087956 6 7 8 9 10 6 H 0.000000 7 H 2.552083 0.000000 8 H 2.538893 1.736428 0.000000 9 H 4.155091 2.913648 2.312582 0.000000 10 H 4.231617 2.263648 2.805356 1.718922 0.000000 11 H 2.455978 3.713047 4.307448 4.867122 4.545096 12 H 4.225873 4.353419 4.915959 4.250976 3.850963 13 C 3.793954 3.183191 3.344994 2.148910 2.117210 14 H 4.847296 4.133007 4.215596 2.500708 2.576865 15 C 3.626168 4.261916 3.465307 2.884438 3.959146 16 H 4.411329 5.065415 4.461726 3.575413 4.500945 17 C 2.541875 3.899369 3.059473 3.462311 4.352999 18 H 2.578730 4.473623 3.858812 4.452067 5.149609 19 C 4.287222 4.411595 3.211101 2.329342 3.884589 20 C 2.759102 3.901461 2.525661 3.460522 4.606354 21 O 3.802202 4.133336 2.569716 2.738390 4.244851 22 O 5.380323 5.104161 3.963612 2.474826 4.097926 23 O 2.794942 4.217072 2.846693 4.359052 5.367335 11 12 13 14 15 11 H 0.000000 12 H 2.440445 0.000000 13 C 3.341409 2.117829 0.000000 14 H 4.215356 2.436967 1.073831 0.000000 15 C 3.775358 3.412361 2.384606 2.780034 0.000000 16 H 3.998861 3.162379 2.610476 2.689672 1.063419 17 C 3.193527 3.775935 3.053789 3.779960 1.377327 18 H 2.850943 3.855741 3.703763 4.439790 2.172689 19 C 4.999786 4.582525 2.974444 3.204986 1.475190 20 C 4.312085 5.069726 3.911719 4.643049 2.320086 21 O 5.182823 5.374919 3.781440 4.285231 2.313879 22 O 5.973566 5.164204 3.415964 3.301797 2.435793 23 O 4.787241 5.967737 4.919095 5.733514 3.481327 16 17 18 19 20 16 H 0.000000 17 C 2.188223 0.000000 18 H 2.631233 1.063055 0.000000 19 C 2.213628 2.299522 3.295817 0.000000 20 C 3.310767 1.478995 2.207808 2.291012 0.000000 21 O 3.283649 2.296274 3.267221 1.403766 1.388154 22 O 2.833682 3.470165 4.442537 1.192799 3.415476 23 O 4.442798 2.426865 2.805507 3.421964 1.189007 21 22 23 21 O 0.000000 22 O 2.267578 0.000000 23 O 2.265959 4.482638 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 1.037156 -0.917497 -1.341954 2 6 0 0.831962 0.618559 -1.507586 3 6 0 1.141253 1.401189 -0.235769 4 6 0 2.177111 0.979791 0.558518 5 6 0 2.402284 -0.389427 0.691742 6 1 0 0.849487 2.434944 -0.248388 7 1 0 1.556838 0.986441 -2.226928 8 1 0 -0.144835 0.811889 -1.928564 9 1 0 0.120342 -1.450294 -1.528255 10 1 0 1.731244 -1.266864 -2.099254 11 1 0 2.616090 1.654157 1.268621 12 1 0 3.031417 -0.740733 1.487200 13 6 0 1.606033 -1.273526 0.014239 14 1 0 1.647139 -2.320118 0.251026 15 6 0 -0.367972 -0.657604 1.201796 16 1 0 -0.044012 -1.231130 2.036648 17 6 0 -0.432554 0.715519 1.115825 18 1 0 -0.154931 1.393454 1.886159 19 6 0 -1.357853 -1.205695 0.255266 20 6 0 -1.515381 1.078522 0.176068 21 8 0 -1.971333 -0.111386 -0.374566 22 8 0 -1.642687 -2.328369 -0.029764 23 8 0 -1.928608 2.143414 -0.154062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028835 0.9038771 0.6880433 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7037322946 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 -0.016663 0.000731 0.014889 Ang= -2.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601231067 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0019 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 -0.000502408 -0.000901649 -0.002316769 2 6 0.004109948 -0.001343228 0.003515309 3 6 0.003710388 -0.002214857 -0.003822446 4 6 -0.003527793 0.000696123 -0.005716340 5 6 -0.004959751 -0.004089218 0.005534665 6 1 0.000044022 0.000962467 0.000479961 7 1 -0.000474670 -0.002142281 -0.000210215 8 1 -0.000693394 0.006322841 -0.002165743 9 1 -0.000368977 -0.001134829 0.002039193 10 1 0.001172398 0.002856729 0.001084931 11 1 0.002426742 -0.000248527 0.000143917 12 1 0.000232786 -0.000231699 0.000169095 13 6 0.001358810 0.001930898 0.000335791 14 1 -0.000562233 0.000324156 -0.000287657 15 6 0.001607349 0.000735617 -0.007591098 16 1 0.002975357 -0.000446343 0.001665546 17 6 -0.005149851 0.003527835 0.009004037 18 1 0.000546417 0.000605881 -0.001247535 19 6 -0.001657563 -0.002522822 0.001270640 20 6 0.003915323 -0.003860643 0.004263285 21 8 -0.001734119 -0.001196634 0.000902369 22 8 -0.000845071 0.001879154 -0.001721123 23 8 -0.001623710 0.000491029 -0.005329812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009004037 RMS 0.002863589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006497915 RMS 0.001468579 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32576 -0.00282 0.00628 0.01470 0.02160 Eigenvalues --- 0.02203 0.02809 0.03107 0.03519 0.03709 Eigenvalues --- 0.03958 0.04464 0.04482 0.04675 0.05063 Eigenvalues --- 0.05398 0.05652 0.05860 0.06644 0.07044 Eigenvalues --- 0.07340 0.07623 0.08939 0.09055 0.09545 Eigenvalues --- 0.10080 0.10895 0.11632 0.11950 0.12424 Eigenvalues --- 0.14474 0.15970 0.17319 0.18707 0.19305 Eigenvalues --- 0.20063 0.22056 0.22882 0.24136 0.24971 Eigenvalues --- 0.27535 0.29192 0.30589 0.31477 0.34058 Eigenvalues --- 0.34379 0.35054 0.39395 0.39629 0.40355 Eigenvalues --- 0.40606 0.40661 0.40705 0.40744 0.40901 Eigenvalues --- 0.41065 0.42655 0.45528 0.52374 0.61856 Eigenvalues --- 0.66065 0.71740 0.79004 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.29953 -0.25444 0.21151 0.20123 0.19447 R15 D31 R19 R8 D29 1 0.18149 0.17814 -0.17336 -0.16990 -0.16638 RFO step: Lambda0=1.141274974D-05 Lambda=-4.27238252D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.05136566 RMS(Int)= 0.00161984 Iteration 2 RMS(Cart)= 0.00244673 RMS(Int)= 0.00046929 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00046928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94519 0.00131 0.00000 -0.00558 -0.00541 2.93978 R2 2.03453 0.00092 0.00000 0.00257 0.00328 2.03781 R3 2.05044 0.00009 0.00000 0.00062 0.00062 2.05105 R4 2.85945 0.00012 0.00000 0.00353 0.00362 2.86307 R5 2.88187 -0.00204 0.00000 -0.00785 -0.00799 2.87388 R6 2.05123 -0.00024 0.00000 -0.00077 -0.00077 2.05047 R7 2.04294 -0.00130 0.00000 -0.00321 -0.00387 2.03907 R8 2.59207 -0.00067 0.00000 0.00062 0.00052 2.59260 R9 2.02997 -0.00011 0.00000 -0.00004 -0.00004 2.02993 R10 2.63426 0.00650 0.00000 0.00218 0.00224 2.63650 R11 2.02802 0.00010 0.00000 -0.00011 -0.00011 2.02790 R12 2.02825 -0.00006 0.00000 -0.00031 -0.00031 2.02794 R13 2.58738 -0.00350 0.00000 0.02688 0.02703 2.61441 R14 5.37947 -0.00002 0.00000 -0.10047 -0.09985 5.27962 R15 6.53944 -0.00193 0.00000 -0.17202 -0.17189 6.36755 R16 8.23742 0.00193 0.00000 -0.19506 -0.19572 8.04170 R17 2.02925 -0.00007 0.00000 0.00045 0.00045 2.02969 R18 2.00957 -0.00025 0.00000 -0.00165 -0.00165 2.00792 R19 2.60277 -0.00500 0.00000 -0.00622 -0.00623 2.59654 R20 2.78771 0.00128 0.00000 -0.01256 -0.01261 2.77509 R21 2.00888 0.00086 0.00000 0.00164 0.00164 2.01052 R22 2.79490 0.00410 0.00000 -0.00294 -0.00289 2.79201 R23 2.65273 -0.00097 0.00000 -0.00785 -0.00786 2.64487 R24 2.25406 -0.00201 0.00000 0.00365 0.00365 2.25772 R25 2.62323 0.00129 0.00000 -0.00024 -0.00023 2.62300 R26 2.24690 0.00461 0.00000 -0.00050 -0.00030 2.24660 A1 1.93610 0.00133 0.00000 0.00723 0.00670 1.94280 A2 1.90433 -0.00125 0.00000 -0.00241 -0.00180 1.90253 A3 1.95697 0.00067 0.00000 0.00330 0.00267 1.95964 A4 1.83860 0.00104 0.00000 0.00505 0.00488 1.84348 A5 1.93778 -0.00210 0.00000 0.00875 0.00942 1.94720 A6 1.88525 0.00030 0.00000 -0.02299 -0.02317 1.86208 A7 1.97193 0.00140 0.00000 0.00150 0.00194 1.97387 A8 1.89287 -0.00078 0.00000 -0.00303 -0.00283 1.89004 A9 1.91409 0.00107 0.00000 0.01072 0.00951 1.92361 A10 1.81657 0.00075 0.00000 0.01582 0.01558 1.83215 A11 2.00009 -0.00345 0.00000 -0.02430 -0.02416 1.97593 A12 1.85951 0.00106 0.00000 0.00017 0.00093 1.86044 A13 2.06965 -0.00137 0.00000 0.00466 0.00457 2.07422 A14 2.01416 0.00146 0.00000 0.00242 0.00238 2.01654 A15 2.10315 0.00021 0.00000 -0.00320 -0.00309 2.10006 A16 2.07041 0.00077 0.00000 0.00091 0.00064 2.07105 A17 2.09325 -0.00041 0.00000 0.00321 0.00316 2.09641 A18 2.08048 0.00005 0.00000 0.00321 0.00313 2.08361 A19 2.07946 0.00031 0.00000 0.01009 0.00997 2.08943 A20 2.08634 -0.00007 0.00000 -0.00538 -0.00529 2.08105 A21 2.09009 0.00000 0.00000 -0.00170 -0.00177 2.08832 A22 1.99005 0.00021 0.00000 0.05851 0.05826 2.04831 A23 1.52644 -0.00174 0.00000 0.01574 0.01514 1.54158 A24 1.50849 -0.00169 0.00000 0.02844 0.02810 1.53658 A25 2.10622 -0.00053 0.00000 -0.00545 -0.00527 2.10095 A26 2.02789 0.00070 0.00000 -0.00020 -0.00038 2.02751 A27 2.09204 -0.00003 0.00000 0.00216 0.00209 2.09413 A28 2.21550 -0.00103 0.00000 -0.01199 -0.01208 2.20342 A29 2.10338 -0.00094 0.00000 0.01233 0.01242 2.11580 A30 1.87433 0.00209 0.00000 0.00775 0.00759 1.88192 A31 2.18744 0.00132 0.00000 0.00868 0.00875 2.19619 A32 1.89513 -0.00109 0.00000 -0.00511 -0.00513 1.89000 A33 2.08877 0.00029 0.00000 -0.00686 -0.00691 2.08185 A34 1.86659 -0.00018 0.00000 -0.00297 -0.00309 1.86350 A35 2.29596 0.00030 0.00000 -0.00091 -0.00085 2.29510 A36 2.12017 -0.00013 0.00000 0.00406 0.00411 2.12428 A37 1.35668 -0.00090 0.00000 0.04066 0.04118 1.39786 A38 0.84129 0.00183 0.00000 -0.00577 -0.00496 0.83633 A39 1.85681 -0.00001 0.00000 -0.00115 -0.00126 1.85555 A40 2.27928 0.00062 0.00000 -0.01089 -0.01122 2.26806 A41 2.14530 -0.00055 0.00000 0.01365 0.01372 2.15902 A42 1.92485 -0.00071 0.00000 0.00046 0.00035 1.92520 A43 0.50190 0.00082 0.00000 0.02825 0.02808 0.52998 A44 1.08872 0.00026 0.00000 0.02322 0.02143 1.11015 D1 2.09649 -0.00128 0.00000 0.01885 0.01908 2.11557 D2 -2.18230 -0.00005 0.00000 0.03717 0.03751 -2.14478 D3 -0.15809 0.00136 0.00000 0.04153 0.04223 -0.11586 D4 -2.16879 0.00000 0.00000 0.02765 0.02776 -2.14103 D5 -0.16440 0.00123 0.00000 0.04597 0.04619 -0.11820 D6 1.85981 0.00264 0.00000 0.05033 0.05092 1.91072 D7 -0.08105 -0.00003 0.00000 -0.00061 -0.00061 -0.08166 D8 1.92335 0.00119 0.00000 0.01771 0.01783 1.94118 D9 -2.33563 0.00261 0.00000 0.02207 0.02255 -2.31309 D10 -0.69899 -0.00156 0.00000 -0.03284 -0.03171 -0.73071 D11 -0.49868 -0.00118 0.00000 -0.02332 -0.02224 -0.52092 D12 -2.75729 -0.00137 0.00000 -0.03661 -0.03591 -2.79320 D13 -2.55698 -0.00098 0.00000 -0.02709 -0.02643 -2.58341 D14 1.48936 -0.00125 0.00000 -0.01667 -0.01596 1.47339 D15 1.68967 -0.00087 0.00000 -0.00715 -0.00649 1.68318 D16 -0.49940 0.00051 0.00000 0.00090 0.00066 -0.49874 D17 2.99905 0.00010 0.00000 0.01090 0.01069 3.00975 D18 -2.67601 -0.00015 0.00000 -0.01773 -0.01757 -2.69358 D19 0.82244 -0.00056 0.00000 -0.00773 -0.00753 0.81491 D20 1.59948 -0.00043 0.00000 -0.01525 -0.01502 1.58445 D21 -1.18525 -0.00084 0.00000 -0.00525 -0.00499 -1.19024 D22 0.63559 -0.00125 0.00000 0.00313 0.00344 0.63902 D23 -2.96023 -0.00054 0.00000 0.01081 0.01121 -2.94902 D24 -1.41419 -0.00149 0.00000 -0.00361 -0.00375 -1.41794 D25 1.27318 -0.00078 0.00000 0.00407 0.00402 1.27720 D26 2.84521 -0.00151 0.00000 -0.00161 -0.00234 2.84286 D27 -0.75061 -0.00080 0.00000 0.00607 0.00543 -0.74518 D28 1.97749 -0.00205 0.00000 -0.08971 -0.08992 1.88757 D29 -0.26162 -0.00207 0.00000 -0.08120 -0.08110 -0.34273 D30 -2.26047 -0.00182 0.00000 -0.08765 -0.08779 -2.34826 D31 -0.63442 0.00104 0.00000 0.00118 0.00097 -0.63344 D32 2.80595 -0.00049 0.00000 -0.02666 -0.02669 2.77926 D33 2.98517 -0.00001 0.00000 -0.00855 -0.00877 2.97641 D34 0.14235 -0.00153 0.00000 -0.03638 -0.03643 0.10593 D35 -2.87256 -0.00078 0.00000 -0.01798 -0.01780 -2.89037 D36 0.01963 0.00030 0.00000 -0.00470 -0.00460 0.01503 D37 -0.02752 0.00065 0.00000 0.00965 0.00966 -0.01786 D38 2.86467 0.00173 0.00000 0.02293 0.02287 2.88754 D39 0.57232 -0.00121 0.00000 0.00053 0.00084 0.57316 D40 -2.93912 -0.00064 0.00000 -0.01038 -0.01015 -2.94927 D41 -2.82020 -0.00008 0.00000 0.01559 0.01573 -2.80447 D42 -0.04846 0.00049 0.00000 0.00467 0.00474 -0.04372 D43 -1.35870 0.00091 0.00000 0.00259 0.00535 -1.35335 D44 -1.06294 0.00123 0.00000 0.06892 0.06976 -0.99318 D45 -0.88082 0.00021 0.00000 0.05316 0.05234 -0.82848 D46 -3.07243 0.00076 0.00000 0.10081 0.10038 -2.97206 D47 1.02599 -0.00033 0.00000 -0.04103 -0.04005 0.98594 D48 0.00797 -0.00109 0.00000 -0.05476 -0.05463 -0.04666 D49 -2.63575 -0.00214 0.00000 -0.04531 -0.04515 -2.68089 D50 2.70132 -0.00090 0.00000 -0.03153 -0.03149 2.66983 D51 0.05760 -0.00195 0.00000 -0.02208 -0.02200 0.03559 D52 2.73774 0.00173 0.00000 0.04518 0.04531 2.78306 D53 -0.43737 0.00135 0.00000 0.05188 0.05205 -0.38532 D54 0.00995 0.00165 0.00000 0.03111 0.03102 0.04096 D55 3.11802 0.00128 0.00000 0.03781 0.03776 -3.12741 D56 -0.78951 -0.00011 0.00000 -0.01786 -0.01786 -0.80736 D57 -0.10528 0.00154 0.00000 0.00544 0.00538 -0.09990 D58 3.10044 0.00035 0.00000 -0.02400 -0.02344 3.07700 D59 2.81709 -0.00147 0.00000 -0.01419 -0.01429 2.80280 D60 -2.78187 0.00019 0.00000 0.00912 0.00895 -2.77292 D61 0.42385 -0.00101 0.00000 -0.02033 -0.01987 0.40397 D62 -0.07873 -0.00072 0.00000 -0.02852 -0.02833 -0.10706 D63 3.09228 -0.00040 0.00000 -0.03430 -0.03416 3.05812 D64 1.08873 -0.00019 0.00000 0.07825 0.07916 1.16789 D65 0.11233 -0.00048 0.00000 0.01526 0.01518 0.12750 D66 -3.08727 0.00065 0.00000 0.04084 0.04065 -3.04662 D67 1.75643 -0.00156 0.00000 -0.02714 -0.02760 1.72883 D68 -1.31186 -0.00295 0.00000 -0.06014 -0.06018 -1.37203 Item Value Threshold Converged? Maximum Force 0.006498 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.158804 0.001800 NO RMS Displacement 0.050546 0.001200 NO Predicted change in Energy=-1.932052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.250742 -1.432774 0.761933 2 6 0 -2.688836 -0.883656 -0.580758 3 6 0 -2.909378 0.611188 -0.752858 4 6 0 -2.813877 1.425290 0.347299 5 6 0 -3.273732 0.947930 1.574971 6 1 0 -2.707181 0.999226 -1.733893 7 1 0 -1.611086 -1.009294 -0.575671 8 1 0 -3.063182 -1.466783 -1.407885 9 1 0 -3.985157 -2.204168 0.593252 10 1 0 -2.446584 -1.910201 1.312773 11 1 0 -2.632078 2.475869 0.225552 12 1 0 -3.425114 1.631236 2.388483 13 6 0 -3.793218 -0.332091 1.650560 14 1 0 -4.309872 -0.650253 2.536823 15 6 0 -5.638712 0.179408 0.307326 16 1 0 -6.062785 0.733113 1.108936 17 6 0 -5.123771 0.698780 -0.855880 18 1 0 -5.116241 1.726972 -1.129184 19 6 0 -6.046108 -1.205814 0.039499 20 6 0 -5.235094 -0.328779 -1.911646 21 8 0 -5.700481 -1.478731 -1.289019 22 8 0 -6.549692 -2.032383 0.739906 23 8 0 -4.964208 -0.268044 -3.067626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555663 0.000000 3 C 2.566885 1.520794 0.000000 4 C 2.920840 2.491618 1.371944 0.000000 5 C 2.515813 2.888595 2.380113 1.395176 0.000000 6 H 3.526930 2.208009 1.074192 2.127035 3.357409 7 H 2.158006 1.085061 2.083967 2.868062 3.349683 8 H 2.178174 1.079032 2.184188 3.392184 3.843514 9 H 1.078363 2.191460 3.300839 3.821695 3.377220 10 H 1.085371 2.167473 3.292174 3.491783 2.986944 11 H 3.993487 3.455397 2.123963 1.073121 2.137113 12 H 3.473360 3.960200 3.342829 2.140667 1.073138 13 C 1.515072 2.550033 2.728986 2.397079 1.383486 14 H 2.210053 3.521583 3.791387 3.367476 2.133760 15 C 2.916882 3.258921 2.959677 3.087639 2.791180 16 H 3.566380 4.105185 3.664030 3.408020 2.835869 17 C 3.266356 2.916968 2.218518 2.703898 3.064924 18 H 4.128003 3.606722 2.501367 2.751708 3.363659 19 C 2.896117 3.429253 3.710579 4.179087 3.831757 20 C 3.507774 2.926188 2.763201 3.747250 4.199217 21 O 3.195268 3.150516 3.527816 4.409463 4.469926 22 O 3.353072 4.239096 4.740116 5.105483 4.506830 23 O 4.354088 3.426486 3.217689 4.376416 5.088223 6 7 8 9 10 6 H 0.000000 7 H 2.564578 0.000000 8 H 2.512811 1.735067 0.000000 9 H 4.160596 2.903501 2.323429 0.000000 10 H 4.220765 2.252978 2.824676 1.723755 0.000000 11 H 2.454697 3.718970 4.289344 4.885567 4.522617 12 H 4.231885 4.364550 4.913362 4.271630 3.828374 13 C 3.795578 3.190049 3.342838 2.158567 2.101893 14 H 4.850610 4.135211 4.216833 2.509494 2.560783 15 C 3.665044 4.291208 3.505032 2.915035 3.945513 16 H 4.405970 5.068679 4.491275 3.634568 4.483923 17 C 2.588645 3.915992 3.039803 3.438537 4.321709 18 H 2.588215 4.481031 3.806940 4.438468 5.130229 19 C 4.376705 4.481793 3.325789 2.356029 3.882520 20 C 2.861038 3.921908 2.503204 3.369560 4.546818 21 O 3.911270 4.177606 2.640004 2.647931 4.188476 22 O 5.484089 5.212225 4.133844 2.574463 4.144708 23 O 2.911869 4.242961 2.793853 4.255484 5.312533 11 12 13 14 15 11 H 0.000000 12 H 2.453688 0.000000 13 C 3.356119 2.129480 0.000000 14 H 4.234336 2.451528 1.074066 0.000000 15 C 3.784214 3.367349 2.339179 2.724851 0.000000 16 H 3.948078 3.066134 2.564946 2.650522 1.062547 17 C 3.245932 3.778995 3.019157 3.740689 1.374031 18 H 2.926982 3.904237 3.703661 4.443088 2.175199 19 C 5.024441 4.520640 2.904208 3.091891 1.468517 20 C 4.382848 5.060514 3.842958 4.555025 2.311925 21 O 5.229521 5.326651 3.686945 4.154183 2.302511 22 O 5.994714 5.089489 3.364288 3.186846 2.430849 23 O 4.879847 5.978729 4.861749 5.655447 3.470658 16 17 18 19 20 16 H 0.000000 17 C 2.177941 0.000000 18 H 2.625430 1.063921 0.000000 19 C 2.214365 2.297801 3.291155 0.000000 20 C 3.307054 1.477469 2.202835 2.287771 0.000000 21 O 3.282333 2.293853 3.262425 1.399607 1.388034 22 O 2.832178 3.469732 4.436330 1.194732 3.414844 23 O 4.433154 2.419097 2.785813 3.421132 1.188847 21 22 23 21 O 0.000000 22 O 2.268088 0.000000 23 O 2.274050 4.485973 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 0.965124 -0.857841 -1.395676 2 6 0 0.909260 0.694593 -1.478819 3 6 0 1.266666 1.375493 -0.166778 4 6 0 2.246006 0.823873 0.619885 5 6 0 2.347541 -0.566036 0.685931 6 1 0 1.064589 2.429554 -0.121952 7 1 0 1.666680 1.025452 -2.181816 8 1 0 -0.041503 1.012633 -1.877832 9 1 0 0.011716 -1.298062 -1.640801 10 1 0 1.658770 -1.227200 -2.144315 11 1 0 2.748720 1.423979 1.353874 12 1 0 2.938950 -1.020119 1.457727 13 6 0 1.474141 -1.343247 -0.053764 14 1 0 1.420118 -2.402028 0.118523 15 6 0 -0.398292 -0.670058 1.176101 16 1 0 -0.070167 -1.265464 1.992699 17 6 0 -0.407750 0.702948 1.123895 18 1 0 -0.123707 1.358195 1.912501 19 6 0 -1.410248 -1.162778 0.232855 20 6 0 -1.463172 1.123759 0.179481 21 8 0 -1.957185 -0.038566 -0.396358 22 8 0 -1.759772 -2.270705 -0.045917 23 8 0 -1.839270 2.214125 -0.108633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993532 0.9040427 0.6884689 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5548606843 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.018910 0.001778 0.025074 Ang= -3.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602296960 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 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 0.000177687 -0.000270150 0.001050645 2 6 0.002291812 -0.001651591 0.002018562 3 6 0.001949289 -0.000347805 -0.001947671 4 6 -0.003274067 -0.000204767 -0.002703234 5 6 -0.005899193 -0.015772416 0.004590265 6 1 -0.000313843 0.000695126 0.000314236 7 1 -0.000189188 -0.000954609 -0.000808651 8 1 -0.000475394 0.003341639 -0.002289922 9 1 -0.000184325 0.000021492 0.001551973 10 1 0.000789724 0.001251828 -0.000132220 11 1 0.000915831 -0.000099996 0.000060043 12 1 0.000013202 0.000027237 -0.000296251 13 6 0.003644097 0.013682058 -0.001572809 14 1 -0.000188811 0.000679402 -0.000222108 15 6 0.004726277 0.005455802 -0.001929121 16 1 0.000119863 -0.001323185 0.001233041 17 6 -0.002788713 0.004672576 0.004127397 18 1 0.001178538 0.000035695 0.000008381 19 6 -0.004529890 -0.007799383 0.004545752 20 6 0.002405008 0.002133668 0.004545336 21 8 -0.001269262 -0.003956651 -0.002665229 22 8 0.001696245 0.003949404 -0.003885941 23 8 -0.000794887 -0.003565372 -0.005592471 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772416 RMS 0.003640386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015144543 RMS 0.001910288 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32877 -0.00194 0.00831 0.01495 0.02125 Eigenvalues --- 0.02222 0.02815 0.03058 0.03296 0.03697 Eigenvalues --- 0.03946 0.04437 0.04492 0.04700 0.05046 Eigenvalues --- 0.05393 0.05628 0.05896 0.06657 0.07086 Eigenvalues --- 0.07358 0.07617 0.08974 0.09055 0.09582 Eigenvalues --- 0.10347 0.10950 0.11747 0.12033 0.12470 Eigenvalues --- 0.14589 0.15957 0.17460 0.18802 0.19422 Eigenvalues --- 0.20107 0.22186 0.22918 0.24170 0.25246 Eigenvalues --- 0.27616 0.29314 0.30723 0.31707 0.34118 Eigenvalues --- 0.34408 0.35125 0.39444 0.39631 0.40354 Eigenvalues --- 0.40606 0.40659 0.40706 0.40745 0.40905 Eigenvalues --- 0.41068 0.42613 0.45535 0.52693 0.61873 Eigenvalues --- 0.66154 0.72057 0.79609 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 -0.30141 -0.25382 0.21313 0.19852 0.19682 R15 D31 R19 R8 D29 1 0.18256 0.17767 -0.17451 -0.17121 -0.16431 RFO step: Lambda0=5.355165483D-08 Lambda=-3.17783210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.03519016 RMS(Int)= 0.00093396 Iteration 2 RMS(Cart)= 0.00113621 RMS(Int)= 0.00030205 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00030205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93978 0.00099 0.00000 0.00180 0.00186 2.94163 R2 2.03781 -0.00018 0.00000 0.00108 0.00144 2.03925 R3 2.05105 -0.00003 0.00000 -0.00046 -0.00046 2.05059 R4 2.86307 0.00044 0.00000 0.00305 0.00308 2.86616 R5 2.87388 -0.00107 0.00000 -0.00041 -0.00046 2.87343 R6 2.05047 -0.00008 0.00000 -0.00007 -0.00007 2.05040 R7 2.03907 -0.00070 0.00000 -0.00176 -0.00214 2.03693 R8 2.59260 -0.00109 0.00000 -0.00347 -0.00353 2.58907 R9 2.02993 -0.00009 0.00000 -0.00031 -0.00031 2.02961 R10 2.63650 0.00335 0.00000 0.00619 0.00621 2.64271 R11 2.02790 0.00005 0.00000 0.00005 0.00005 2.02795 R12 2.02794 -0.00021 0.00000 -0.00026 -0.00026 2.02767 R13 2.61441 -0.01514 0.00000 -0.03524 -0.03516 2.57925 R14 5.27962 -0.00100 0.00000 -0.09627 -0.09587 5.18375 R15 6.36755 -0.00134 0.00000 -0.17389 -0.17352 6.19403 R16 8.04170 0.00173 0.00000 -0.20355 -0.20422 7.83748 R17 2.02969 -0.00029 0.00000 -0.00029 -0.00029 2.02941 R18 2.00792 0.00019 0.00000 0.00098 0.00098 2.00890 R19 2.59654 -0.00133 0.00000 -0.00147 -0.00148 2.59506 R20 2.77509 0.00539 0.00000 0.01551 0.01548 2.79057 R21 2.01052 0.00004 0.00000 -0.00017 -0.00017 2.01035 R22 2.79201 0.00509 0.00000 0.00896 0.00898 2.80099 R23 2.64487 0.00111 0.00000 -0.00022 -0.00022 2.64465 R24 2.25772 -0.00573 0.00000 -0.00694 -0.00694 2.25077 R25 2.62300 0.00209 0.00000 0.00865 0.00867 2.63168 R26 2.24660 0.00455 0.00000 0.00662 0.00694 2.25353 A1 1.94280 0.00041 0.00000 -0.00240 -0.00263 1.94017 A2 1.90253 -0.00076 0.00000 -0.00170 -0.00122 1.90132 A3 1.95964 0.00084 0.00000 0.00033 -0.00011 1.95953 A4 1.84348 0.00098 0.00000 0.00452 0.00437 1.84786 A5 1.94720 -0.00169 0.00000 0.00486 0.00535 1.95255 A6 1.86208 0.00023 0.00000 -0.00568 -0.00580 1.85627 A7 1.97387 -0.00128 0.00000 -0.00430 -0.00411 1.96976 A8 1.89004 -0.00018 0.00000 0.00234 0.00250 1.89254 A9 1.92361 0.00123 0.00000 0.00489 0.00431 1.92792 A10 1.83215 0.00153 0.00000 0.00606 0.00594 1.83809 A11 1.97593 -0.00137 0.00000 -0.00823 -0.00825 1.96768 A12 1.86044 0.00021 0.00000 -0.00002 0.00040 1.86084 A13 2.07422 -0.00183 0.00000 -0.00841 -0.00848 2.06574 A14 2.01654 0.00136 0.00000 0.00744 0.00741 2.02395 A15 2.10006 0.00079 0.00000 0.00179 0.00190 2.10195 A16 2.07105 0.00076 0.00000 0.00399 0.00377 2.07482 A17 2.09641 -0.00034 0.00000 0.00156 0.00159 2.09800 A18 2.08361 -0.00030 0.00000 -0.00067 -0.00069 2.08292 A19 2.08943 -0.00076 0.00000 -0.00829 -0.00832 2.08111 A20 2.08105 0.00109 0.00000 -0.00056 -0.00058 2.08048 A21 2.08832 -0.00036 0.00000 0.00676 0.00674 2.09506 A22 2.04831 -0.00044 0.00000 0.03397 0.03349 2.08179 A23 1.54158 -0.00230 0.00000 0.02739 0.02695 1.56853 A24 1.53658 -0.00113 0.00000 0.03801 0.03787 1.57445 A25 2.10095 0.00052 0.00000 0.00118 0.00125 2.10220 A26 2.02751 0.00033 0.00000 -0.00441 -0.00448 2.02303 A27 2.09413 -0.00091 0.00000 0.00234 0.00233 2.09647 A28 2.20342 0.00088 0.00000 0.00844 0.00842 2.21185 A29 2.11580 -0.00175 0.00000 -0.01628 -0.01623 2.09958 A30 1.88192 0.00076 0.00000 0.00449 0.00442 1.88633 A31 2.19619 0.00092 0.00000 0.00724 0.00725 2.20344 A32 1.89000 -0.00112 0.00000 -0.00499 -0.00502 1.88498 A33 2.08185 0.00071 0.00000 -0.00413 -0.00413 2.07772 A34 1.86350 0.00023 0.00000 -0.00221 -0.00226 1.86124 A35 2.29510 0.00034 0.00000 -0.00176 -0.00174 2.29336 A36 2.12428 -0.00058 0.00000 0.00411 0.00412 2.12840 A37 1.39786 -0.00070 0.00000 0.02397 0.02437 1.42223 A38 0.83633 0.00099 0.00000 0.00564 0.00583 0.84217 A39 1.85555 0.00129 0.00000 0.00473 0.00466 1.86021 A40 2.26806 0.00260 0.00000 0.01388 0.01379 2.28186 A41 2.15902 -0.00388 0.00000 -0.01825 -0.01816 2.14087 A42 1.92520 -0.00115 0.00000 -0.00218 -0.00218 1.92302 A43 0.52998 0.00042 0.00000 0.02706 0.02706 0.55704 A44 1.11015 -0.00058 0.00000 0.02615 0.02486 1.13501 D1 2.11557 -0.00170 0.00000 -0.01751 -0.01740 2.09817 D2 -2.14478 -0.00067 0.00000 -0.01104 -0.01088 -2.15566 D3 -0.11586 0.00016 0.00000 -0.00703 -0.00657 -0.12243 D4 -2.14103 -0.00073 0.00000 -0.01441 -0.01433 -2.15536 D5 -0.11820 0.00030 0.00000 -0.00794 -0.00781 -0.12601 D6 1.91072 0.00112 0.00000 -0.00392 -0.00350 1.90722 D7 -0.08166 -0.00042 0.00000 -0.02236 -0.02236 -0.10402 D8 1.94118 0.00061 0.00000 -0.01589 -0.01584 1.92533 D9 -2.31309 0.00143 0.00000 -0.01187 -0.01153 -2.32462 D10 -0.73071 -0.00075 0.00000 -0.00779 -0.00708 -0.73778 D11 -0.52092 -0.00024 0.00000 0.00384 0.00481 -0.51611 D12 -2.79320 -0.00064 0.00000 -0.00717 -0.00682 -2.80002 D13 -2.58341 -0.00012 0.00000 0.00446 0.00507 -2.57834 D14 1.47339 -0.00063 0.00000 -0.00545 -0.00513 1.46826 D15 1.68318 -0.00011 0.00000 0.00619 0.00675 1.68993 D16 -0.49874 -0.00052 0.00000 0.00544 0.00528 -0.49346 D17 3.00975 -0.00014 0.00000 0.00755 0.00741 3.01716 D18 -2.69358 -0.00039 0.00000 0.00453 0.00465 -2.68893 D19 0.81491 -0.00001 0.00000 0.00665 0.00678 0.82169 D20 1.58445 -0.00082 0.00000 -0.00009 0.00004 1.58450 D21 -1.19024 -0.00044 0.00000 0.00203 0.00217 -1.18807 D22 0.63902 -0.00144 0.00000 0.01497 0.01509 0.65412 D23 -2.94902 -0.00046 0.00000 0.01743 0.01759 -2.93143 D24 -1.41794 -0.00150 0.00000 0.01063 0.01056 -1.40738 D25 1.27720 -0.00053 0.00000 0.01309 0.01306 1.29026 D26 2.84286 -0.00198 0.00000 0.01113 0.01068 2.85354 D27 -0.74518 -0.00101 0.00000 0.01359 0.01318 -0.73200 D28 1.88757 -0.00061 0.00000 -0.06110 -0.06135 1.82622 D29 -0.34273 0.00120 0.00000 -0.05278 -0.05280 -0.39553 D30 -2.34826 -0.00005 0.00000 -0.05576 -0.05587 -2.40413 D31 -0.63344 0.00037 0.00000 0.00225 0.00208 -0.63136 D32 2.77926 -0.00009 0.00000 -0.01782 -0.01788 2.76138 D33 2.97641 -0.00076 0.00000 -0.00162 -0.00180 2.97461 D34 0.10593 -0.00122 0.00000 -0.02169 -0.02176 0.08417 D35 -2.89037 -0.00016 0.00000 -0.00892 -0.00885 -2.89921 D36 0.01503 -0.00035 0.00000 -0.01796 -0.01793 -0.00290 D37 -0.01786 0.00029 0.00000 0.01134 0.01129 -0.00657 D38 2.88754 0.00010 0.00000 0.00230 0.00221 2.88975 D39 0.57316 0.00034 0.00000 0.01479 0.01497 0.58813 D40 -2.94927 0.00022 0.00000 0.01118 0.01132 -2.93795 D41 -2.80447 0.00010 0.00000 0.00370 0.00373 -2.80073 D42 -0.04372 -0.00002 0.00000 0.00009 0.00009 -0.04363 D43 -1.35335 0.00134 0.00000 0.01440 0.01595 -1.33740 D44 -0.99318 0.00470 0.00000 0.07217 0.07235 -0.92083 D45 -0.82848 0.00263 0.00000 0.02738 0.02701 -0.80147 D46 -2.97206 0.00057 0.00000 0.05291 0.05253 -2.91952 D47 0.98594 0.00034 0.00000 -0.04151 -0.04063 0.94531 D48 -0.04666 0.00060 0.00000 -0.01269 -0.01265 -0.05931 D49 -2.68089 -0.00055 0.00000 -0.00699 -0.00690 -2.68779 D50 2.66983 -0.00014 0.00000 -0.02524 -0.02527 2.64456 D51 0.03559 -0.00128 0.00000 -0.01955 -0.01952 0.01607 D52 2.78306 0.00124 0.00000 0.01510 0.01517 2.79823 D53 -0.38532 0.00065 0.00000 0.02135 0.02140 -0.36392 D54 0.04096 0.00121 0.00000 0.02003 0.02007 0.06104 D55 -3.12741 0.00062 0.00000 0.02628 0.02630 -3.10111 D56 -0.80736 0.00088 0.00000 -0.00761 -0.00770 -0.81507 D57 -0.09990 0.00083 0.00000 0.01201 0.01202 -0.08788 D58 3.07700 0.00061 0.00000 0.00091 0.00101 3.07801 D59 2.80280 -0.00030 0.00000 -0.00624 -0.00634 2.79646 D60 -2.77292 -0.00035 0.00000 0.01338 0.01339 -2.75953 D61 0.40397 -0.00057 0.00000 0.00228 0.00238 0.40635 D62 -0.10706 -0.00060 0.00000 -0.01225 -0.01218 -0.11923 D63 3.05812 -0.00009 0.00000 -0.01765 -0.01758 3.04053 D64 1.16789 -0.00193 0.00000 0.03869 0.03911 1.20700 D65 0.12750 -0.00009 0.00000 0.00112 0.00110 0.12861 D66 -3.04662 0.00026 0.00000 0.01212 0.01177 -3.03485 D67 1.72883 -0.00138 0.00000 -0.03015 -0.03051 1.69832 D68 -1.37203 -0.00175 0.00000 -0.04351 -0.04358 -1.41562 Item Value Threshold Converged? Maximum Force 0.015145 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.174042 0.001800 NO RMS Displacement 0.034917 0.001200 NO Predicted change in Energy=-1.290809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256546 -1.428461 0.730966 2 6 0 -2.669154 -0.860999 -0.594213 3 6 0 -2.903318 0.633099 -0.752060 4 6 0 -2.821643 1.425915 0.362336 5 6 0 -3.282385 0.923928 1.583576 6 1 0 -2.702293 1.040320 -1.725349 7 1 0 -1.591063 -0.981216 -0.570854 8 1 0 -3.024559 -1.429874 -1.437975 9 1 0 -3.992060 -2.193405 0.535034 10 1 0 -2.462791 -1.915604 1.287871 11 1 0 -2.631783 2.477548 0.264048 12 1 0 -3.432635 1.598529 2.404346 13 6 0 -3.802523 -0.337046 1.631585 14 1 0 -4.328387 -0.670102 2.506705 15 6 0 -5.624129 0.196951 0.311626 16 1 0 -6.041857 0.763559 1.108221 17 6 0 -5.109323 0.687380 -0.863220 18 1 0 -5.099755 1.706295 -1.168937 19 6 0 -6.065447 -1.192099 0.074048 20 6 0 -5.228763 -0.371847 -1.893145 21 8 0 -5.713819 -1.504450 -1.244043 22 8 0 -6.598577 -1.982238 0.788241 23 8 0 -4.964320 -0.360143 -3.055913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556645 0.000000 3 C 2.564014 1.520551 0.000000 4 C 2.910754 2.483589 1.370075 0.000000 5 C 2.502268 2.881801 2.384002 1.398463 0.000000 6 H 3.526409 2.212595 1.074025 2.126348 3.361404 7 H 2.160694 1.085024 2.088267 2.859974 3.336422 8 H 2.181313 1.077899 2.177392 3.381985 3.838831 9 H 1.079124 2.191024 3.291063 3.807778 3.364646 10 H 1.085126 2.167261 3.294127 3.485848 2.970204 11 H 3.983121 3.447304 2.123252 1.073145 2.139667 12 H 3.463218 3.952662 3.342923 2.138437 1.072999 13 C 1.516705 2.552103 2.726080 2.383516 1.364882 14 H 2.208438 3.522100 3.787968 3.355872 2.118306 15 C 2.902285 3.266754 2.953721 3.060531 2.762267 16 H 3.564440 4.112493 3.650766 3.371178 2.804705 17 C 3.232800 2.902459 2.209471 2.698315 3.062755 18 H 4.102895 3.581777 2.479894 2.759204 3.389876 19 C 2.894362 3.477213 3.743376 4.178441 3.808107 20 C 3.448483 2.911716 2.778432 3.756776 4.189869 21 O 3.153510 3.179040 3.565120 4.419522 4.450204 22 O 3.388085 4.313783 4.781993 5.105108 4.480568 23 O 4.289319 3.402736 3.246845 4.411972 5.099275 6 7 8 9 10 6 H 0.000000 7 H 2.579592 0.000000 8 H 2.507647 1.734388 0.000000 9 H 4.150879 2.908122 2.326328 0.000000 10 H 4.227806 2.255627 2.825200 1.727020 0.000000 11 H 2.455259 3.707184 4.280082 4.872534 4.514040 12 H 4.230766 4.347216 4.909296 4.264510 3.812642 13 C 3.791655 3.186887 3.349881 2.164352 2.098777 14 H 4.845617 4.130509 4.223473 2.514171 2.552896 15 C 3.660282 4.293305 3.530641 2.902992 3.925557 16 H 4.388440 5.066863 4.516454 3.643330 4.474361 17 C 2.581013 3.904849 3.026442 3.391506 4.290321 18 H 2.549694 4.459970 3.770195 4.397518 5.109563 19 C 4.419539 4.525537 3.404372 2.348203 3.869878 20 C 2.899210 3.918245 2.486989 3.277737 4.489170 21 O 3.972001 4.209997 2.697275 2.569870 4.141114 22 O 5.534891 5.284353 4.246734 2.627288 4.166389 23 O 2.974636 4.235577 2.743122 4.147414 5.248388 11 12 13 14 15 11 H 0.000000 12 H 2.448452 0.000000 13 C 3.341067 2.116702 0.000000 14 H 4.220862 2.441216 1.073916 0.000000 15 C 3.762649 3.338645 2.312075 2.692415 0.000000 16 H 3.908835 3.030703 2.549482 2.635739 1.063064 17 C 3.257858 3.783975 2.996869 3.716048 1.373247 18 H 2.956208 3.944523 3.701483 4.444391 2.178337 19 C 5.029161 4.488830 2.877127 3.034415 1.476707 20 C 4.417787 5.057360 3.802511 4.500923 2.311030 21 O 5.256386 5.305000 3.644876 4.084565 2.307144 22 O 5.991655 5.045481 3.351985 3.135057 2.434250 23 O 4.951299 5.999741 4.829383 5.607424 3.476495 16 17 18 19 20 16 H 0.000000 17 C 2.182201 0.000000 18 H 2.638514 1.063833 0.000000 19 C 2.212390 2.307614 3.298221 0.000000 20 C 3.310357 1.482219 2.204494 2.289695 0.000000 21 O 3.283994 2.305333 3.269800 1.399489 1.392624 22 O 2.819881 3.474487 4.436472 1.191058 3.414613 23 O 4.445650 2.434386 2.801639 3.420715 1.192517 21 22 23 21 O 0.000000 22 O 2.267434 0.000000 23 O 2.270256 4.481017 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 0.916802 -0.794737 -1.428771 2 6 0 0.947202 0.761523 -1.445354 3 6 0 1.325926 1.359289 -0.099502 4 6 0 2.276008 0.719730 0.652440 5 6 0 2.317985 -0.678057 0.641112 6 1 0 1.169528 2.416601 0.006150 7 1 0 1.725063 1.082215 -2.130457 8 1 0 0.018620 1.152483 -1.828437 9 1 0 -0.062578 -1.168037 -1.685620 10 1 0 1.587369 -1.168257 -2.195791 11 1 0 2.817814 1.256009 1.407749 12 1 0 2.896720 -1.191064 1.384897 13 6 0 1.412014 -1.365395 -0.113663 14 1 0 1.305042 -2.427121 0.007124 15 6 0 -0.395569 -0.685405 1.157538 16 1 0 -0.077436 -1.312500 1.954814 17 6 0 -0.378502 0.687560 1.135596 18 1 0 -0.089937 1.325919 1.936202 19 6 0 -1.437505 -1.145827 0.217834 20 6 0 -1.428523 1.143727 0.194139 21 8 0 -1.955897 -0.001064 -0.398086 22 8 0 -1.823705 -2.238684 -0.056269 23 8 0 -1.798551 2.242162 -0.086251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028607 0.9051930 0.6888048 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1742029434 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.015373 -0.001247 0.013011 Ang= -2.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602990762 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0019 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 0.000555173 -0.000576732 0.000389320 2 6 0.001633375 -0.001570467 0.001825038 3 6 0.001137609 -0.001694161 -0.001088597 4 6 -0.000276865 0.001401258 0.000848842 5 6 0.001296924 0.003192995 -0.000431373 6 1 0.000265508 0.000371800 0.000321773 7 1 -0.000239331 -0.000619333 -0.000624889 8 1 -0.000508121 0.002031300 -0.002532714 9 1 0.000585079 0.000529229 0.001778482 10 1 0.000682209 0.000682559 -0.000415165 11 1 -0.000021688 0.000064584 0.000030947 12 1 -0.000067768 0.000003293 0.000091867 13 6 -0.003774275 -0.003936575 -0.000418791 14 1 0.000002920 0.000193834 0.000146590 15 6 0.001529097 0.000067379 0.000009858 16 1 0.000210025 -0.000252277 0.000247448 17 6 -0.002039276 0.001932212 -0.000164377 18 1 0.000561082 0.000249361 0.000426346 19 6 -0.000714003 0.000297018 -0.000001780 20 6 0.000917024 -0.001243681 -0.002200008 21 8 -0.000424746 -0.000252907 -0.000880026 22 8 -0.000415441 -0.000229878 0.000050756 23 8 -0.000894509 -0.000640811 0.002590453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936575 RMS 0.001229120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003698337 RMS 0.000608822 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32681 -0.00648 0.00711 0.01493 0.02056 Eigenvalues --- 0.02236 0.02552 0.02844 0.03230 0.03686 Eigenvalues --- 0.03976 0.04376 0.04497 0.04669 0.04962 Eigenvalues --- 0.05399 0.05639 0.05801 0.06680 0.07158 Eigenvalues --- 0.07350 0.07635 0.08979 0.09146 0.09652 Eigenvalues --- 0.10654 0.11006 0.11782 0.12064 0.12564 Eigenvalues --- 0.14678 0.16048 0.17557 0.18897 0.19510 Eigenvalues --- 0.20232 0.22278 0.22909 0.24203 0.25347 Eigenvalues --- 0.27589 0.29480 0.30920 0.31966 0.34177 Eigenvalues --- 0.34464 0.35302 0.39535 0.39682 0.40380 Eigenvalues --- 0.40607 0.40661 0.40708 0.40747 0.40911 Eigenvalues --- 0.41080 0.42711 0.45583 0.53040 0.62057 Eigenvalues --- 0.66233 0.72280 0.80495 Eigenvectors required to have negative eigenvalues: D45 D59 D50 D64 A44 1 0.29802 0.25277 -0.21160 -0.19960 -0.19794 R15 D31 R19 A23 R8 1 -0.18695 -0.17534 0.17480 -0.17061 0.16921 RFO step: Lambda0=6.408460562D-08 Lambda=-6.49571423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02987095 RMS(Int)= 0.00094552 Iteration 2 RMS(Cart)= 0.00083810 RMS(Int)= 0.00023578 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00023578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94163 0.00060 0.00000 0.00428 0.00432 2.94596 R2 2.03925 -0.00075 0.00000 -0.00003 0.00026 2.03951 R3 2.05059 -0.00002 0.00000 -0.00032 -0.00032 2.05027 R4 2.86616 0.00015 0.00000 -0.00093 -0.00086 2.86529 R5 2.87343 -0.00005 0.00000 -0.00409 -0.00416 2.86926 R6 2.05040 -0.00018 0.00000 -0.00051 -0.00051 2.04989 R7 2.03693 0.00084 0.00000 0.00359 0.00325 2.04018 R8 2.58907 0.00134 0.00000 0.00655 0.00649 2.59555 R9 2.02961 -0.00010 0.00000 -0.00020 -0.00020 2.02941 R10 2.64271 0.00006 0.00000 -0.00594 -0.00594 2.63677 R11 2.02795 0.00006 0.00000 -0.00015 -0.00015 2.02781 R12 2.02767 0.00008 0.00000 0.00001 0.00001 2.02769 R13 2.57925 0.00370 0.00000 0.03449 0.03455 2.61381 R14 5.18375 -0.00022 0.00000 -0.09783 -0.09742 5.08633 R15 6.19403 0.00117 0.00000 -0.16563 -0.16558 6.02845 R16 7.83748 -0.00016 0.00000 -0.21049 -0.21086 7.62662 R17 2.02941 0.00006 0.00000 0.00027 0.00027 2.02968 R18 2.00890 -0.00003 0.00000 -0.00035 -0.00035 2.00855 R19 2.59506 -0.00003 0.00000 0.00322 0.00318 2.59824 R20 2.79057 0.00058 0.00000 -0.00366 -0.00371 2.78686 R21 2.01035 0.00012 0.00000 -0.00024 -0.00024 2.01012 R22 2.80099 0.00143 0.00000 -0.00187 -0.00184 2.79915 R23 2.64465 0.00032 0.00000 0.00353 0.00354 2.64819 R24 2.25077 0.00037 0.00000 0.00182 0.00182 2.25259 R25 2.63168 -0.00021 0.00000 -0.00574 -0.00568 2.62600 R26 2.25353 -0.00168 0.00000 -0.00821 -0.00804 2.24549 A1 1.94017 0.00069 0.00000 0.00146 0.00131 1.94148 A2 1.90132 -0.00077 0.00000 -0.00443 -0.00399 1.89732 A3 1.95953 0.00046 0.00000 0.00129 0.00087 1.96040 A4 1.84786 0.00036 0.00000 0.00214 0.00196 1.84982 A5 1.95255 -0.00153 0.00000 -0.00731 -0.00690 1.94565 A6 1.85627 0.00079 0.00000 0.00717 0.00710 1.86338 A7 1.96976 -0.00005 0.00000 -0.00293 -0.00278 1.96698 A8 1.89254 0.00032 0.00000 0.00477 0.00488 1.89741 A9 1.92792 0.00017 0.00000 0.00445 0.00400 1.93192 A10 1.83809 -0.00003 0.00000 0.00140 0.00131 1.83940 A11 1.96768 -0.00065 0.00000 -0.01105 -0.01115 1.95653 A12 1.86084 0.00029 0.00000 0.00431 0.00466 1.86550 A13 2.06574 0.00085 0.00000 0.00620 0.00613 2.07187 A14 2.02395 -0.00006 0.00000 0.00167 0.00168 2.02563 A15 2.10195 -0.00061 0.00000 -0.00644 -0.00638 2.09558 A16 2.07482 -0.00049 0.00000 -0.00325 -0.00338 2.07143 A17 2.09800 0.00029 0.00000 0.00249 0.00253 2.10053 A18 2.08292 0.00018 0.00000 -0.00073 -0.00069 2.08223 A19 2.08111 0.00009 0.00000 0.00864 0.00862 2.08972 A20 2.08048 0.00009 0.00000 -0.00234 -0.00234 2.07814 A21 2.09506 -0.00014 0.00000 -0.00630 -0.00629 2.08877 A22 2.08179 0.00013 0.00000 0.01887 0.01821 2.10000 A23 1.56853 -0.00007 0.00000 0.03301 0.03286 1.60139 A24 1.57445 -0.00020 0.00000 0.03297 0.03273 1.60718 A25 2.10220 -0.00059 0.00000 0.00011 0.00019 2.10239 A26 2.02303 0.00060 0.00000 0.00506 0.00498 2.02801 A27 2.09647 -0.00005 0.00000 -0.00330 -0.00332 2.09314 A28 2.21185 0.00001 0.00000 0.00255 0.00260 2.21445 A29 2.09958 -0.00033 0.00000 -0.00452 -0.00446 2.09511 A30 1.88633 0.00017 0.00000 0.00102 0.00089 1.88722 A31 2.20344 -0.00004 0.00000 -0.00668 -0.00669 2.19675 A32 1.88498 -0.00047 0.00000 -0.00305 -0.00310 1.88189 A33 2.07772 0.00082 0.00000 0.01213 0.01216 2.08989 A34 1.86124 0.00017 0.00000 -0.00009 -0.00018 1.86106 A35 2.29336 0.00005 0.00000 0.00162 0.00166 2.29502 A36 2.12840 -0.00022 0.00000 -0.00153 -0.00149 2.12692 A37 1.42223 -0.00015 0.00000 0.02548 0.02556 1.44780 A38 0.84217 0.00087 0.00000 0.01231 0.01281 0.85498 A39 1.86021 0.00036 0.00000 0.00519 0.00498 1.86519 A40 2.28186 -0.00022 0.00000 -0.00990 -0.01005 2.27180 A41 2.14087 -0.00012 0.00000 0.00475 0.00511 2.14598 A42 1.92302 -0.00021 0.00000 -0.00187 -0.00183 1.92119 A43 0.55704 0.00047 0.00000 0.03079 0.03090 0.58794 A44 1.13501 0.00067 0.00000 0.04034 0.04012 1.17513 D1 2.09817 -0.00031 0.00000 -0.03127 -0.03113 2.06704 D2 -2.15566 -0.00017 0.00000 -0.02822 -0.02804 -2.18370 D3 -0.12243 0.00047 0.00000 -0.01775 -0.01725 -0.13969 D4 -2.15536 0.00007 0.00000 -0.03049 -0.03040 -2.18575 D5 -0.12601 0.00021 0.00000 -0.02744 -0.02730 -0.15331 D6 1.90722 0.00085 0.00000 -0.01697 -0.01652 1.89070 D7 -0.10402 0.00083 0.00000 -0.02369 -0.02366 -0.12767 D8 1.92533 0.00097 0.00000 -0.02064 -0.02056 1.90477 D9 -2.32462 0.00161 0.00000 -0.01017 -0.00978 -2.33440 D10 -0.73778 -0.00025 0.00000 -0.00404 -0.00344 -0.74123 D11 -0.51611 -0.00041 0.00000 0.00711 0.00810 -0.50801 D12 -2.80002 0.00009 0.00000 -0.00078 -0.00052 -2.80054 D13 -2.57834 -0.00007 0.00000 0.01037 0.01102 -2.56733 D14 1.46826 -0.00028 0.00000 -0.00686 -0.00661 1.46165 D15 1.68993 -0.00044 0.00000 0.00429 0.00493 1.69487 D16 -0.49346 -0.00014 0.00000 0.02139 0.02127 -0.47219 D17 3.01716 -0.00002 0.00000 0.01669 0.01658 3.03374 D18 -2.68893 -0.00021 0.00000 0.02423 0.02429 -2.66464 D19 0.82169 -0.00010 0.00000 0.01953 0.01960 0.84129 D20 1.58450 -0.00032 0.00000 0.02125 0.02139 1.60589 D21 -1.18807 -0.00021 0.00000 0.01655 0.01670 -1.17136 D22 0.65412 -0.00035 0.00000 0.02092 0.02104 0.67516 D23 -2.93143 -0.00010 0.00000 0.02245 0.02262 -2.90880 D24 -1.40738 -0.00069 0.00000 0.01583 0.01581 -1.39157 D25 1.29026 -0.00045 0.00000 0.01737 0.01739 1.30765 D26 2.85354 -0.00070 0.00000 0.01544 0.01510 2.86864 D27 -0.73200 -0.00045 0.00000 0.01698 0.01668 -0.71532 D28 1.82622 -0.00133 0.00000 -0.06091 -0.06105 1.76517 D29 -0.39553 -0.00088 0.00000 -0.05188 -0.05182 -0.44735 D30 -2.40413 -0.00068 0.00000 -0.05036 -0.05033 -2.45446 D31 -0.63136 0.00013 0.00000 -0.00229 -0.00236 -0.63373 D32 2.76138 0.00019 0.00000 0.00454 0.00455 2.76593 D33 2.97461 -0.00029 0.00000 -0.00621 -0.00629 2.96832 D34 0.08417 -0.00024 0.00000 0.00062 0.00063 0.08479 D35 -2.89921 -0.00011 0.00000 -0.00607 -0.00597 -2.90518 D36 -0.00290 0.00003 0.00000 -0.00697 -0.00692 -0.00982 D37 -0.00657 -0.00015 0.00000 -0.01236 -0.01233 -0.01890 D38 2.88975 0.00000 0.00000 -0.01327 -0.01329 2.87646 D39 0.58813 -0.00034 0.00000 -0.00513 -0.00499 0.58314 D40 -2.93795 -0.00033 0.00000 0.00156 0.00164 -2.93631 D41 -2.80073 -0.00016 0.00000 -0.00390 -0.00381 -2.80455 D42 -0.04363 -0.00015 0.00000 0.00278 0.00282 -0.04081 D43 -1.33740 0.00095 0.00000 0.02757 0.02842 -1.30898 D44 -0.92083 0.00059 0.00000 0.04848 0.04903 -0.87180 D45 -0.80147 -0.00008 0.00000 0.01088 0.01103 -0.79045 D46 -2.91952 -0.00016 0.00000 0.04079 0.04047 -2.87906 D47 0.94531 0.00000 0.00000 -0.03556 -0.03504 0.91028 D48 -0.05931 0.00037 0.00000 -0.01533 -0.01534 -0.07465 D49 -2.68779 -0.00048 0.00000 -0.02407 -0.02403 -2.71183 D50 2.64456 -0.00006 0.00000 -0.01889 -0.01893 2.62562 D51 0.01607 -0.00091 0.00000 -0.02764 -0.02763 -0.01156 D52 2.79823 0.00046 0.00000 0.01836 0.01839 2.81662 D53 -0.36392 0.00009 0.00000 0.01804 0.01803 -0.34589 D54 0.06104 0.00077 0.00000 0.01968 0.01972 0.08075 D55 -3.10111 0.00040 0.00000 0.01936 0.01936 -3.08175 D56 -0.81507 -0.00004 0.00000 -0.00188 -0.00206 -0.81713 D57 -0.08788 0.00070 0.00000 0.02549 0.02550 -0.06237 D58 3.07801 0.00025 0.00000 0.02353 0.02361 3.10161 D59 2.79646 -0.00056 0.00000 -0.00385 -0.00402 2.79245 D60 -2.75953 0.00018 0.00000 0.02352 0.02355 -2.73599 D61 0.40635 -0.00027 0.00000 0.02155 0.02165 0.42800 D62 -0.11923 -0.00031 0.00000 -0.00309 -0.00313 -0.12237 D63 3.04053 0.00002 0.00000 -0.00285 -0.00286 3.03767 D64 1.20700 -0.00017 0.00000 0.03091 0.03085 1.23784 D65 0.12861 -0.00022 0.00000 -0.01305 -0.01308 0.11553 D66 -3.03485 0.00018 0.00000 -0.01153 -0.01161 -3.04646 D67 1.69832 -0.00048 0.00000 -0.03567 -0.03547 1.66285 D68 -1.41562 -0.00100 0.00000 -0.03787 -0.03759 -1.45321 Item Value Threshold Converged? Maximum Force 0.003698 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.117310 0.001800 NO RMS Displacement 0.029941 0.001200 NO Predicted change in Energy=-6.820643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.259096 -1.433780 0.702980 2 6 0 -2.642987 -0.846863 -0.603240 3 6 0 -2.889756 0.644197 -0.748947 4 6 0 -2.821694 1.436746 0.370766 5 6 0 -3.286335 0.924927 1.582815 6 1 0 -2.690263 1.062987 -1.717513 7 1 0 -1.564752 -0.957303 -0.559654 8 1 0 -2.980297 -1.400664 -1.466432 9 1 0 -4.004415 -2.182339 0.481697 10 1 0 -2.478403 -1.944117 1.257237 11 1 0 -2.646275 2.491373 0.278750 12 1 0 -3.446412 1.585562 2.413043 13 6 0 -3.809483 -0.355077 1.615384 14 1 0 -4.340396 -0.695018 2.484968 15 6 0 -5.619137 0.207849 0.317015 16 1 0 -6.020027 0.789364 1.111267 17 6 0 -5.108488 0.674619 -0.871178 18 1 0 -5.101232 1.689198 -1.190630 19 6 0 -6.088837 -1.173688 0.103452 20 6 0 -5.226454 -0.410301 -1.872736 21 8 0 -5.735247 -1.519350 -1.207770 22 8 0 -6.643980 -1.940060 0.828296 23 8 0 -4.943164 -0.422220 -3.026674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558933 0.000000 3 C 2.561737 1.518350 0.000000 4 C 2.922603 2.489075 1.373508 0.000000 5 C 2.517608 2.886516 2.381849 1.395319 0.000000 6 H 3.523664 2.211643 1.073919 2.125530 3.356565 7 H 2.166121 1.084753 2.087168 2.859555 3.331188 8 H 2.187504 1.079618 2.168972 3.383984 3.847069 9 H 1.079262 2.194099 3.278149 3.809057 3.373900 10 H 1.084955 2.166201 3.300509 3.511968 2.998361 11 H 3.995291 3.452786 2.127793 1.073068 2.136356 12 H 3.475030 3.957290 3.345776 2.140867 1.073006 13 C 1.516248 2.554380 2.726629 2.394876 1.383168 14 H 2.211439 3.527220 3.788939 3.364628 2.132872 15 C 2.900639 3.288883 2.962464 3.055939 2.749257 16 H 3.568166 4.125672 3.644183 3.346159 2.777374 17 C 3.216142 2.909534 2.222304 2.711584 3.066754 18 H 4.090503 3.580447 2.485505 2.774523 3.401464 19 C 2.904223 3.532719 3.776957 4.190470 3.800883 20 C 3.398870 2.911444 2.799111 3.771969 4.181833 21 O 3.128835 3.221764 3.603924 4.440616 4.445112 22 O 3.424830 4.387747 4.822892 5.120745 4.477860 23 O 4.215407 3.368110 3.246809 4.415766 5.080086 6 7 8 9 10 6 H 0.000000 7 H 2.586307 0.000000 8 H 2.493339 1.738558 0.000000 9 H 4.134690 2.921829 2.335603 0.000000 10 H 4.235174 2.260455 2.822342 1.728273 0.000000 11 H 2.455053 3.710253 4.278455 4.871275 4.545238 12 H 4.231588 4.340937 4.917838 4.270661 3.838172 13 C 3.791010 3.183125 3.358332 2.159198 2.103591 14 H 4.845035 4.128283 4.238086 2.517559 2.556284 15 C 3.667269 4.308615 3.568119 2.889194 3.921630 16 H 4.377693 5.068757 4.547605 3.645555 4.476196 17 C 2.591317 3.913858 3.031554 3.348351 4.278466 18 H 2.546078 4.461926 3.757882 4.357578 5.106101 19 C 4.457458 4.577541 3.489853 2.346329 3.867818 20 C 2.937164 3.928289 2.488196 3.190117 4.438593 21 O 4.024951 4.257814 2.769610 2.507914 4.106546 22 O 5.579545 5.356378 4.356524 2.673225 4.187606 23 O 2.999217 4.217365 2.691570 4.035831 5.171374 11 12 13 14 15 11 H 0.000000 12 H 2.452737 0.000000 13 C 3.352897 2.129356 0.000000 14 H 4.229719 2.450597 1.074060 0.000000 15 C 3.748847 3.318457 2.297280 2.674017 0.000000 16 H 3.869383 2.991997 2.539760 2.628993 1.062878 17 C 3.268856 3.791888 2.988424 3.705346 1.374932 18 H 2.971426 3.966816 3.704240 4.446727 2.176147 19 C 5.031365 4.464311 2.855086 2.992957 1.474744 20 C 4.439136 5.051724 3.765347 4.455979 2.308964 21 O 5.276115 5.290513 3.610305 4.032549 2.306874 22 O 5.993434 5.016560 3.341565 3.098580 2.434179 23 O 4.968959 5.988487 4.778958 5.551211 3.469032 16 17 18 19 20 16 H 0.000000 17 C 2.184985 0.000000 18 H 2.636782 1.063708 0.000000 19 C 2.207713 2.308078 3.293346 0.000000 20 C 3.312586 1.481244 2.211074 2.287309 0.000000 21 O 3.284691 2.306430 3.270635 1.401361 1.389618 22 O 2.814097 3.475988 4.430311 1.192019 3.412495 23 O 4.444112 2.424160 2.802522 3.416864 1.188263 21 22 23 21 O 0.000000 22 O 2.269000 0.000000 23 O 2.267047 4.478550 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 0.864645 -0.754303 -1.461053 2 6 0 1.004344 0.797850 -1.421359 3 6 0 1.402358 1.315457 -0.050574 4 6 0 2.313627 0.599004 0.686182 5 6 0 2.281274 -0.794359 0.619791 6 1 0 1.299526 2.373444 0.102366 7 1 0 1.810269 1.091845 -2.085243 8 1 0 0.106495 1.271191 -1.789314 9 1 0 -0.142141 -1.049907 -1.713653 10 1 0 1.497168 -1.140492 -2.253455 11 1 0 2.871061 1.074640 1.470092 12 1 0 2.826059 -1.374217 1.339731 13 6 0 1.328524 -1.407391 -0.173691 14 1 0 1.164378 -2.465763 -0.093016 15 6 0 -0.416413 -0.696770 1.140732 16 1 0 -0.109200 -1.351974 1.919216 17 6 0 -0.357379 0.676880 1.147000 18 1 0 -0.051348 1.283772 1.965231 19 6 0 -1.484573 -1.105947 0.209884 20 6 0 -1.381953 1.179047 0.202457 21 8 0 -1.960288 0.065438 -0.394570 22 8 0 -1.920873 -2.179696 -0.068713 23 8 0 -1.693714 2.293090 -0.068987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026518 0.9039401 0.6889272 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9179509967 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.012889 -0.000027 0.020085 Ang= -2.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602837980 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0019 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 0.000865607 -0.000618000 -0.000153909 2 6 -0.000594713 -0.001335521 0.001607526 3 6 -0.000744607 0.001575642 -0.000820295 4 6 -0.001966437 -0.000911108 0.000257206 5 6 -0.003340913 -0.011792300 0.001281854 6 1 0.000399545 0.000015352 0.000070348 7 1 -0.000156682 -0.001155259 -0.000309381 8 1 0.000422978 0.001788468 -0.001158822 9 1 0.001470817 0.000152030 0.001108024 10 1 0.000424000 0.000811453 0.000114883 11 1 0.000547005 -0.000062914 -0.000273858 12 1 0.000063983 0.000087873 -0.000186057 13 6 0.000839129 0.011690084 -0.002215644 14 1 0.000463610 0.000131572 0.000105823 15 6 0.002991851 -0.000033922 0.001486810 16 1 -0.000690075 0.000235735 -0.000387926 17 6 -0.000061936 0.001518780 0.002844823 18 1 0.000954980 -0.000087460 -0.000647301 19 6 -0.001744995 -0.002768694 0.000530909 20 6 -0.000710857 0.002973310 0.003519528 21 8 -0.001016035 -0.001105050 0.000963916 22 8 0.000685782 0.001182327 -0.001038168 23 8 0.000897964 -0.002292398 -0.006700289 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792300 RMS 0.002505514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011440254 RMS 0.001446939 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31082 -0.00739 0.00420 0.01437 0.01562 Eigenvalues --- 0.02213 0.02327 0.02828 0.03218 0.03678 Eigenvalues --- 0.03985 0.04308 0.04495 0.04635 0.04826 Eigenvalues --- 0.05394 0.05643 0.05742 0.06744 0.07181 Eigenvalues --- 0.07378 0.07635 0.08933 0.09204 0.09718 Eigenvalues --- 0.10905 0.10963 0.11772 0.12061 0.12617 Eigenvalues --- 0.14813 0.16134 0.17650 0.18934 0.19589 Eigenvalues --- 0.20297 0.22312 0.22866 0.24235 0.25525 Eigenvalues --- 0.27626 0.29593 0.31097 0.32356 0.34267 Eigenvalues --- 0.34568 0.35484 0.39586 0.39754 0.40403 Eigenvalues --- 0.40610 0.40663 0.40713 0.40749 0.40923 Eigenvalues --- 0.41094 0.42885 0.45662 0.53500 0.62257 Eigenvalues --- 0.66293 0.72568 0.81393 Eigenvectors required to have negative eigenvalues: D45 D59 D64 D50 R15 1 0.28492 0.24976 -0.20567 -0.19680 -0.19311 A44 A23 R19 D31 R8 1 -0.18749 -0.17977 0.17516 -0.17319 0.17161 RFO step: Lambda0=3.115443467D-05 Lambda=-7.59875193D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.03518453 RMS(Int)= 0.00118700 Iteration 2 RMS(Cart)= 0.00127673 RMS(Int)= 0.00045092 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00045092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94596 -0.00095 0.00000 -0.01131 -0.01062 2.93533 R2 2.03951 -0.00146 0.00000 -0.00241 -0.00298 2.03653 R3 2.05027 -0.00002 0.00000 -0.00029 -0.00029 2.04997 R4 2.86529 0.00069 0.00000 0.01301 0.01308 2.87838 R5 2.86926 0.00023 0.00000 0.00542 0.00547 2.87474 R6 2.04989 -0.00005 0.00000 0.00161 0.00161 2.05150 R7 2.04018 -0.00093 0.00000 -0.00413 -0.00330 2.03688 R8 2.59555 -0.00101 0.00000 -0.01093 -0.01103 2.58453 R9 2.02941 0.00002 0.00000 -0.00079 -0.00079 2.02862 R10 2.63677 0.00030 0.00000 0.01340 0.01324 2.65001 R11 2.02781 0.00005 0.00000 0.00020 0.00020 2.02800 R12 2.02769 -0.00010 0.00000 0.00037 0.00037 2.02806 R13 2.61381 -0.01144 0.00000 -0.06208 -0.06214 2.55167 R14 5.08633 -0.00094 0.00000 -0.03720 -0.03602 5.05031 R15 6.02845 -0.00231 0.00000 -0.16689 -0.16667 5.86178 R16 7.62662 0.00208 0.00000 -0.20812 -0.20945 7.41717 R17 2.02968 -0.00019 0.00000 0.00030 0.00030 2.02998 R18 2.00855 0.00010 0.00000 0.00163 0.00163 2.01018 R19 2.59824 0.00058 0.00000 -0.00624 -0.00618 2.59207 R20 2.78686 0.00168 0.00000 0.00681 0.00676 2.79363 R21 2.01012 0.00012 0.00000 -0.00057 -0.00057 2.00955 R22 2.79915 0.00235 0.00000 0.00593 0.00600 2.80514 R23 2.64819 -0.00021 0.00000 -0.01164 -0.01170 2.63649 R24 2.25259 -0.00171 0.00000 -0.00181 -0.00181 2.25078 R25 2.62600 0.00182 0.00000 0.00704 0.00701 2.63301 R26 2.24549 0.00553 0.00000 0.01526 0.01548 2.26097 A1 1.94148 0.00057 0.00000 0.01537 0.01546 1.95695 A2 1.89732 -0.00040 0.00000 -0.00319 -0.00285 1.89448 A3 1.96040 0.00025 0.00000 -0.00600 -0.00657 1.95383 A4 1.84982 0.00058 0.00000 -0.00950 -0.00987 1.83995 A5 1.94565 -0.00137 0.00000 0.01112 0.01140 1.95706 A6 1.86338 0.00039 0.00000 -0.00959 -0.00960 1.85378 A7 1.96698 -0.00091 0.00000 -0.00048 -0.00078 1.96620 A8 1.89741 -0.00075 0.00000 -0.01441 -0.01486 1.88256 A9 1.93192 0.00116 0.00000 0.02118 0.02257 1.95448 A10 1.83940 0.00143 0.00000 -0.00905 -0.00894 1.83045 A11 1.95653 -0.00078 0.00000 0.00677 0.00531 1.96184 A12 1.86550 -0.00012 0.00000 -0.00702 -0.00677 1.85873 A13 2.07187 -0.00148 0.00000 -0.01426 -0.01432 2.05755 A14 2.02563 0.00048 0.00000 0.00744 0.00735 2.03298 A15 2.09558 0.00099 0.00000 0.01638 0.01631 2.11188 A16 2.07143 0.00041 0.00000 -0.00281 -0.00291 2.06852 A17 2.10053 -0.00052 0.00000 0.00009 0.00016 2.10069 A18 2.08223 0.00016 0.00000 0.00284 0.00289 2.08512 A19 2.08972 -0.00077 0.00000 -0.01295 -0.01291 2.07682 A20 2.07814 0.00109 0.00000 0.00662 0.00657 2.08470 A21 2.08877 -0.00033 0.00000 0.00491 0.00491 2.09368 A22 2.10000 -0.00132 0.00000 -0.02771 -0.02950 2.07050 A23 1.60139 -0.00273 0.00000 0.01365 0.01344 1.61483 A24 1.60718 -0.00161 0.00000 0.01720 0.01718 1.62437 A25 2.10239 0.00042 0.00000 0.00128 0.00112 2.10351 A26 2.02801 -0.00015 0.00000 -0.01508 -0.01553 2.01249 A27 2.09314 -0.00053 0.00000 -0.00314 -0.00372 2.08942 A28 2.21445 -0.00039 0.00000 -0.02269 -0.02293 2.19151 A29 2.09511 -0.00010 0.00000 0.00741 0.00697 2.10208 A30 1.88722 0.00023 0.00000 -0.00262 -0.00279 1.88443 A31 2.19675 0.00097 0.00000 0.03191 0.03172 2.22847 A32 1.88189 -0.00015 0.00000 0.00434 0.00402 1.88590 A33 2.08989 -0.00059 0.00000 -0.01012 -0.01105 2.07883 A34 1.86106 -0.00002 0.00000 0.00102 0.00098 1.86204 A35 2.29502 -0.00006 0.00000 -0.00655 -0.00653 2.28849 A36 2.12692 0.00008 0.00000 0.00547 0.00549 2.13241 A37 1.44780 -0.00178 0.00000 0.01930 0.02017 1.46797 A38 0.85498 0.00014 0.00000 0.01227 0.01235 0.86732 A39 1.86519 -0.00061 0.00000 -0.00630 -0.00641 1.85877 A40 2.27180 0.00253 0.00000 0.01387 0.01402 2.28582 A41 2.14598 -0.00193 0.00000 -0.00762 -0.00765 2.13832 A42 1.92119 0.00048 0.00000 0.00449 0.00439 1.92558 A43 0.58794 -0.00007 0.00000 0.04330 0.04384 0.63178 A44 1.17513 -0.00149 0.00000 0.05402 0.05352 1.22865 D1 2.06704 -0.00116 0.00000 -0.02561 -0.02520 2.04184 D2 -2.18370 -0.00040 0.00000 -0.04620 -0.04587 -2.22958 D3 -0.13969 -0.00033 0.00000 -0.05118 -0.05026 -0.18995 D4 -2.18575 -0.00037 0.00000 -0.03030 -0.03012 -2.21587 D5 -0.15331 0.00039 0.00000 -0.05090 -0.05079 -0.20411 D6 1.89070 0.00046 0.00000 -0.05588 -0.05518 1.83552 D7 -0.12767 0.00001 0.00000 -0.04783 -0.04761 -0.17529 D8 1.90477 0.00077 0.00000 -0.06843 -0.06829 1.83648 D9 -2.33440 0.00084 0.00000 -0.07341 -0.07268 -2.40708 D10 -0.74123 -0.00059 0.00000 -0.01316 -0.01277 -0.75400 D11 -0.50801 -0.00011 0.00000 0.00275 0.00364 -0.50437 D12 -2.80054 -0.00075 0.00000 -0.01188 -0.01163 -2.81218 D13 -2.56733 -0.00028 0.00000 0.00404 0.00478 -2.56255 D14 1.46165 -0.00086 0.00000 -0.00066 -0.00026 1.46139 D15 1.69487 -0.00038 0.00000 0.01525 0.01616 1.71102 D16 -0.47219 -0.00082 0.00000 0.01826 0.01824 -0.45395 D17 3.03374 0.00006 0.00000 0.06871 0.06850 3.10224 D18 -2.66464 -0.00070 0.00000 -0.00630 -0.00638 -2.67102 D19 0.84129 0.00017 0.00000 0.04415 0.04387 0.88517 D20 1.60589 -0.00091 0.00000 0.00480 0.00510 1.61099 D21 -1.17136 -0.00003 0.00000 0.05526 0.05536 -1.11601 D22 0.67516 -0.00103 0.00000 0.03408 0.03373 0.70889 D23 -2.90880 -0.00077 0.00000 0.06052 0.06009 -2.84871 D24 -1.39157 -0.00053 0.00000 0.05743 0.05753 -1.33404 D25 1.30765 -0.00027 0.00000 0.08387 0.08389 1.39154 D26 2.86864 -0.00084 0.00000 0.06769 0.06817 2.93681 D27 -0.71532 -0.00057 0.00000 0.09413 0.09452 -0.62080 D28 1.76517 0.00059 0.00000 -0.07631 -0.07574 1.68943 D29 -0.44735 0.00149 0.00000 -0.09763 -0.09732 -0.54468 D30 -2.45446 0.00025 0.00000 -0.08618 -0.08537 -2.53983 D31 -0.63373 -0.00002 0.00000 0.00718 0.00721 -0.62652 D32 2.76593 -0.00029 0.00000 0.00621 0.00619 2.77212 D33 2.96832 -0.00013 0.00000 -0.01760 -0.01760 2.95072 D34 0.08479 -0.00040 0.00000 -0.01857 -0.01861 0.06618 D35 -2.90518 -0.00001 0.00000 -0.03028 -0.03037 -2.93555 D36 -0.00982 -0.00009 0.00000 -0.03603 -0.03610 -0.04592 D37 -0.01890 0.00015 0.00000 -0.02972 -0.02977 -0.04867 D38 2.87646 0.00007 0.00000 -0.03547 -0.03549 2.84097 D39 0.58314 0.00066 0.00000 0.02613 0.02612 0.60926 D40 -2.93631 -0.00016 0.00000 -0.02862 -0.02870 -2.96500 D41 -2.80455 0.00051 0.00000 0.01782 0.01779 -2.78676 D42 -0.04081 -0.00031 0.00000 -0.03692 -0.03703 -0.07783 D43 -1.30898 0.00127 0.00000 0.07218 0.07118 -1.23780 D44 -0.87180 0.00359 0.00000 0.09853 0.09826 -0.77354 D45 -0.79045 0.00269 0.00000 0.00337 0.00304 -0.78740 D46 -2.87906 0.00177 0.00000 0.04114 0.04067 -2.83838 D47 0.91028 0.00093 0.00000 -0.02639 -0.02691 0.88337 D48 -0.07465 0.00054 0.00000 0.05313 0.05343 -0.02122 D49 -2.71183 0.00029 0.00000 0.00465 0.00397 -2.70785 D50 2.62562 -0.00010 0.00000 0.01306 0.01404 2.63966 D51 -0.01156 -0.00035 0.00000 -0.03543 -0.03542 -0.04697 D52 2.81662 -0.00006 0.00000 -0.02212 -0.02226 2.79435 D53 -0.34589 -0.00040 0.00000 -0.02529 -0.02538 -0.37127 D54 0.08075 0.00063 0.00000 0.02348 0.02348 0.10423 D55 -3.08175 0.00029 0.00000 0.02031 0.02037 -3.06138 D56 -0.81713 0.00057 0.00000 0.00724 0.00739 -0.80973 D57 -0.06237 0.00002 0.00000 0.03571 0.03563 -0.02674 D58 3.10161 0.00078 0.00000 0.03813 0.03810 3.13971 D59 2.79245 -0.00019 0.00000 -0.05173 -0.05121 2.74124 D60 -2.73599 -0.00074 0.00000 -0.02326 -0.02297 -2.75895 D61 0.42800 0.00002 0.00000 -0.02084 -0.02050 0.40750 D62 -0.12237 -0.00066 0.00000 -0.00087 -0.00089 -0.12325 D63 3.03767 -0.00036 0.00000 0.00209 0.00205 3.03972 D64 1.23784 -0.00150 0.00000 0.02503 0.02554 1.26338 D65 0.11553 0.00043 0.00000 -0.02067 -0.02053 0.09500 D66 -3.04646 -0.00020 0.00000 -0.02253 -0.02239 -3.06885 D67 1.66285 -0.00223 0.00000 -0.03843 -0.03911 1.62374 D68 -1.45321 -0.00138 0.00000 -0.03575 -0.03638 -1.48959 Item Value Threshold Converged? Maximum Force 0.011440 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.164783 0.001800 NO RMS Displacement 0.035427 0.001200 NO Predicted change in Energy=-1.749687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280284 -1.429188 0.665112 2 6 0 -2.628248 -0.828508 -0.610352 3 6 0 -2.890984 0.662788 -0.755938 4 6 0 -2.830150 1.436064 0.370506 5 6 0 -3.286032 0.893389 1.580544 6 1 0 -2.719738 1.086421 -1.727333 7 1 0 -1.551068 -0.912764 -0.504895 8 1 0 -2.893098 -1.380834 -1.497254 9 1 0 -4.026787 -2.169729 0.429030 10 1 0 -2.517176 -1.957627 1.226546 11 1 0 -2.669141 2.494323 0.293929 12 1 0 -3.422612 1.543453 2.423469 13 6 0 -3.818311 -0.347499 1.592758 14 1 0 -4.315284 -0.705056 2.475435 15 6 0 -5.613177 0.212777 0.332087 16 1 0 -6.017361 0.823411 1.103650 17 6 0 -5.113705 0.663825 -0.863132 18 1 0 -5.067173 1.667700 -1.210850 19 6 0 -6.111977 -1.163749 0.127596 20 6 0 -5.220056 -0.438546 -1.851547 21 8 0 -5.758538 -1.529046 -1.171688 22 8 0 -6.685525 -1.906158 0.861418 23 8 0 -4.910705 -0.489404 -3.006197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553311 0.000000 3 C 2.558769 1.521246 0.000000 4 C 2.915318 2.476112 1.367673 0.000000 5 C 2.496480 2.863151 2.380837 1.402326 0.000000 6 H 3.516574 2.218777 1.073499 2.129641 3.361548 7 H 2.150767 1.085605 2.083449 2.814137 3.259040 8 H 2.197288 1.077870 2.173924 3.380444 3.846989 9 H 1.077684 2.198886 3.273737 3.799619 3.355204 10 H 1.084799 2.159036 3.307045 3.513957 2.974011 11 H 3.988133 3.443923 2.122723 1.073173 2.144510 12 H 3.456685 3.932084 3.341680 2.139440 1.073201 13 C 1.523171 2.549767 2.719741 2.377280 1.350286 14 H 2.207456 3.519007 3.787004 3.349738 2.101242 15 C 2.872167 3.298827 2.965913 3.040254 2.727174 16 H 3.571849 4.141585 3.641167 3.327335 2.773533 17 C 3.174533 2.910060 2.225305 2.707921 3.060169 18 H 4.037687 3.541188 2.439794 2.749293 3.400573 19 C 2.894455 3.576775 3.806792 4.193855 3.785345 20 C 3.328312 2.900018 2.799620 3.763420 4.158575 21 O 3.086349 3.256465 3.633160 4.443613 4.422246 22 O 3.444082 4.448475 4.859410 5.125949 4.462192 23 O 4.125527 3.326360 3.235813 4.408884 5.058643 6 7 8 9 10 6 H 0.000000 7 H 2.618565 0.000000 8 H 2.484016 1.733468 0.000000 9 H 4.118348 2.929396 2.370269 0.000000 10 H 4.246488 2.241203 2.809465 1.720449 0.000000 11 H 2.463788 3.673751 4.274966 4.859510 4.551123 12 H 4.234628 4.255701 4.919747 4.257997 3.809200 13 C 3.779682 3.140074 3.387031 2.172153 2.102278 14 H 4.839258 4.070184 4.273353 2.533035 2.522270 15 C 3.657383 4.297454 3.644847 2.863977 3.885348 16 H 4.354074 5.054651 4.624329 3.657374 4.472200 17 C 2.580022 3.912333 3.084451 3.298500 4.240368 18 H 2.472872 4.418163 3.755289 4.300869 5.058298 19 C 4.473401 4.611392 3.612263 2.334711 3.841943 20 C 2.931304 3.936982 2.535382 3.101922 4.368961 21 O 4.047680 4.304326 2.887682 2.443714 4.054829 22 O 5.602199 5.405210 4.496866 2.706532 4.184627 23 O 2.986479 4.209858 2.672507 3.924995 5.079446 11 12 13 14 15 11 H 0.000000 12 H 2.450880 0.000000 13 C 3.329189 2.102941 0.000000 14 H 4.207705 2.419785 1.074219 0.000000 15 C 3.724816 3.308044 2.263790 2.668499 0.000000 16 H 3.828599 2.998851 2.538913 2.667410 1.063743 17 C 3.265793 3.799380 2.955033 3.695584 1.371664 18 H 2.949275 3.991026 3.671635 4.447921 2.189880 19 C 5.026159 4.453388 2.841456 2.991798 1.478324 20 C 4.439815 5.043302 3.719734 4.428591 2.312363 21 O 5.280142 5.274653 3.578086 4.007923 2.305735 22 O 5.984782 4.998643 3.344427 3.108977 2.433107 23 O 4.981773 5.985667 4.729043 5.518090 3.482910 16 17 18 19 20 16 H 0.000000 17 C 2.170320 0.000000 18 H 2.640566 1.063409 0.000000 19 C 2.215950 2.306104 3.301538 0.000000 20 C 3.310804 1.484419 2.206839 2.288766 0.000000 21 O 3.283018 2.306447 3.270887 1.395170 1.393327 22 O 2.820579 3.471240 4.436870 1.191060 3.414918 23 O 4.454100 2.442105 2.810846 3.423222 1.196453 21 22 23 21 O 0.000000 22 O 2.266063 0.000000 23 O 2.272685 4.485045 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 0.804459 -0.702381 -1.474582 2 6 0 1.056182 0.827893 -1.386998 3 6 0 1.463158 1.275841 0.008675 4 6 0 2.332215 0.483504 0.706867 5 6 0 2.233849 -0.907831 0.561847 6 1 0 1.383329 2.325969 0.216658 7 1 0 1.910509 1.061301 -2.014839 8 1 0 0.226642 1.396138 -1.775282 9 1 0 -0.217302 -0.931729 -1.729152 10 1 0 1.401207 -1.104300 -2.286459 11 1 0 2.905835 0.890586 1.517388 12 1 0 2.773072 -1.540948 1.240200 13 6 0 1.258272 -1.427013 -0.214021 14 1 0 1.074357 -2.485295 -0.201305 15 6 0 -0.429157 -0.719836 1.119108 16 1 0 -0.148383 -1.386285 1.899210 17 6 0 -0.331722 0.647613 1.164408 18 1 0 0.013701 1.248322 1.971049 19 6 0 -1.530402 -1.068302 0.196463 20 6 0 -1.327795 1.211366 0.219147 21 8 0 -1.960900 0.125798 -0.382585 22 8 0 -2.011039 -2.120417 -0.087553 23 8 0 -1.590226 2.344759 -0.060230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076689 0.9085075 0.6905008 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2960755713 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.013501 -0.000581 0.018740 Ang= -2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601914396 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0018 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 0.000463768 -0.000569453 0.002956027 2 6 0.004490525 0.000455994 0.001181093 3 6 -0.000555409 -0.003294351 -0.001140206 4 6 -0.001405472 0.000675387 0.002920846 5 6 0.008728627 0.021708444 -0.002539605 6 1 0.001700582 0.000402858 0.000561464 7 1 -0.000113503 -0.000915099 -0.001390554 8 1 -0.002461637 0.001024297 -0.001354364 9 1 0.000233207 0.000944887 -0.000243114 10 1 0.000848722 0.000995068 -0.000006585 11 1 0.000636629 -0.000052326 0.000564081 12 1 -0.000309293 0.000364034 -0.000096934 13 6 -0.006256054 -0.022559600 0.000893033 14 1 -0.001760094 0.000086746 -0.000690809 15 6 -0.001665357 0.003791510 -0.000906764 16 1 -0.000074733 -0.001766529 0.001034516 17 6 0.002839434 -0.000540391 -0.005152160 18 1 -0.002155828 0.000365662 0.001432822 19 6 -0.000850430 -0.000096882 0.002836051 20 6 0.001369210 -0.000012655 -0.007099130 21 8 -0.000352089 -0.001091370 -0.002679270 22 8 -0.000272358 -0.000066080 -0.000462349 23 8 -0.003078446 0.000149849 0.009381910 ------------------------------------------------------------------- Cartesian Forces: Max 0.022559600 RMS 0.004521848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021078869 RMS 0.002294249 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.31343 -0.00552 0.00044 0.01234 0.01517 Eigenvalues --- 0.02197 0.02341 0.02825 0.03189 0.03675 Eigenvalues --- 0.04020 0.04267 0.04498 0.04641 0.04811 Eigenvalues --- 0.05410 0.05673 0.05761 0.06786 0.07222 Eigenvalues --- 0.07470 0.07680 0.09062 0.09331 0.09757 Eigenvalues --- 0.10931 0.11277 0.11794 0.12107 0.12619 Eigenvalues --- 0.14931 0.16254 0.17724 0.19021 0.19660 Eigenvalues --- 0.20465 0.22380 0.22836 0.24292 0.25667 Eigenvalues --- 0.27668 0.29756 0.31264 0.33211 0.34424 Eigenvalues --- 0.34709 0.36294 0.39621 0.39951 0.40486 Eigenvalues --- 0.40619 0.40669 0.40724 0.40754 0.40948 Eigenvalues --- 0.41138 0.43038 0.45792 0.53921 0.62532 Eigenvalues --- 0.66354 0.72857 0.82997 Eigenvectors required to have negative eigenvalues: D45 D59 D64 D50 A44 1 0.28118 0.25175 -0.20367 -0.19837 -0.19179 R15 A23 R19 D31 R8 1 -0.18651 -0.18607 0.17501 -0.17199 0.17119 RFO step: Lambda0=2.621402782D-05 Lambda=-5.53036323D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.04409046 RMS(Int)= 0.00353319 Iteration 2 RMS(Cart)= 0.00385004 RMS(Int)= 0.00206290 Iteration 3 RMS(Cart)= 0.00004245 RMS(Int)= 0.00206280 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00206280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93533 0.00150 0.00000 0.00725 0.01154 2.94687 R2 2.03653 0.00024 0.00000 -0.00075 -0.00309 2.03344 R3 2.04997 0.00011 0.00000 0.00243 0.00243 2.05240 R4 2.87838 -0.00194 0.00000 -0.00281 -0.00241 2.87597 R5 2.87474 -0.00039 0.00000 -0.00839 -0.00830 2.86643 R6 2.05150 -0.00018 0.00000 0.00182 0.00182 2.05332 R7 2.03688 0.00230 0.00000 0.00398 0.00879 2.04567 R8 2.58453 0.00296 0.00000 0.00300 0.00285 2.58738 R9 2.02862 -0.00008 0.00000 -0.00242 -0.00242 2.02620 R10 2.65001 -0.00288 0.00000 -0.01561 -0.01630 2.63371 R11 2.02800 0.00000 0.00000 0.00064 0.00064 2.02864 R12 2.02806 0.00018 0.00000 -0.00045 -0.00045 2.02761 R13 2.55167 0.02108 0.00000 0.11880 0.11824 2.66991 R14 5.05031 0.00165 0.00000 0.16192 0.16670 5.21701 R15 5.86178 0.00491 0.00000 0.01447 0.01313 5.87491 R16 7.41717 -0.00269 0.00000 -0.00523 -0.00938 7.40778 R17 2.02998 0.00022 0.00000 0.00100 0.00100 2.03099 R18 2.01018 -0.00024 0.00000 0.00172 0.00172 2.01191 R19 2.59207 0.00136 0.00000 -0.00649 -0.00600 2.58607 R20 2.79363 0.00091 0.00000 0.02587 0.02594 2.81957 R21 2.00955 -0.00022 0.00000 -0.00653 -0.00653 2.00302 R22 2.80514 -0.00123 0.00000 -0.02390 -0.02363 2.78151 R23 2.63649 0.00175 0.00000 0.01236 0.01186 2.64835 R24 2.25078 -0.00011 0.00000 -0.00611 -0.00611 2.24466 R25 2.63301 0.00002 0.00000 0.00026 -0.00008 2.63293 R26 2.26097 -0.00766 0.00000 -0.02086 -0.02161 2.23936 A1 1.95695 -0.00065 0.00000 0.05458 0.05629 2.01324 A2 1.89448 -0.00020 0.00000 -0.02097 -0.02086 1.87362 A3 1.95383 0.00079 0.00000 0.00004 -0.00068 1.95315 A4 1.83995 0.00031 0.00000 -0.01507 -0.01692 1.82303 A5 1.95706 -0.00053 0.00000 -0.01248 -0.01319 1.94387 A6 1.85378 0.00030 0.00000 -0.01169 -0.01155 1.84223 A7 1.96620 0.00081 0.00000 -0.00167 -0.00215 1.96405 A8 1.88256 0.00117 0.00000 -0.03718 -0.04015 1.84240 A9 1.95448 -0.00138 0.00000 0.07277 0.07982 2.03430 A10 1.83045 -0.00105 0.00000 -0.01948 -0.01911 1.81134 A11 1.96184 0.00008 0.00000 -0.01217 -0.01927 1.94257 A12 1.85873 0.00046 0.00000 -0.01160 -0.01121 1.84752 A13 2.05755 0.00228 0.00000 0.01352 0.01350 2.07105 A14 2.03298 -0.00089 0.00000 0.00856 0.00784 2.04082 A15 2.11188 -0.00152 0.00000 0.00425 0.00273 2.11461 A16 2.06852 0.00007 0.00000 -0.00234 -0.00176 2.06676 A17 2.10069 0.00037 0.00000 0.00300 0.00257 2.10326 A18 2.08512 -0.00037 0.00000 -0.00265 -0.00270 2.08242 A19 2.07682 0.00076 0.00000 0.01918 0.01902 2.09583 A20 2.08470 -0.00198 0.00000 -0.01533 -0.01504 2.06966 A21 2.09368 0.00122 0.00000 -0.00602 -0.00608 2.08760 A22 2.07050 0.00252 0.00000 -0.09062 -0.09267 1.97783 A23 1.61483 0.00386 0.00000 -0.02862 -0.02805 1.58678 A24 1.62437 0.00279 0.00000 -0.03734 -0.03673 1.58764 A25 2.10351 -0.00171 0.00000 -0.01681 -0.01661 2.08690 A26 2.01249 0.00098 0.00000 0.00473 0.00359 2.01607 A27 2.08942 0.00110 0.00000 -0.01258 -0.01372 2.07571 A28 2.19151 0.00181 0.00000 0.04162 0.03936 2.23087 A29 2.10208 -0.00173 0.00000 -0.06448 -0.06502 2.03706 A30 1.88443 0.00007 0.00000 -0.01108 -0.01112 1.87331 A31 2.22847 -0.00177 0.00000 -0.02289 -0.02768 2.20080 A32 1.88590 -0.00040 0.00000 0.00769 0.00584 1.89175 A33 2.07883 0.00169 0.00000 0.07071 0.06842 2.14725 A34 1.86204 -0.00026 0.00000 0.00133 0.00122 1.86325 A35 2.28849 0.00058 0.00000 -0.00014 -0.00009 2.28840 A36 2.13241 -0.00030 0.00000 -0.00140 -0.00138 2.13103 A37 1.46797 0.00198 0.00000 0.01763 0.01949 1.48745 A38 0.86732 0.00135 0.00000 0.00505 0.00377 0.87109 A39 1.85877 0.00140 0.00000 0.01680 0.01710 1.87587 A40 2.28582 -0.00177 0.00000 -0.02374 -0.02342 2.26240 A41 2.13832 0.00040 0.00000 0.00708 0.00644 2.14476 A42 1.92558 -0.00072 0.00000 -0.01387 -0.01445 1.91113 A43 0.63178 0.00017 0.00000 0.05909 0.06008 0.69186 A44 1.22865 0.00257 0.00000 0.06425 0.06459 1.29323 D1 2.04184 0.00084 0.00000 -0.00196 0.00088 2.04272 D2 -2.22958 0.00072 0.00000 -0.04940 -0.04676 -2.27633 D3 -0.18995 0.00122 0.00000 -0.04524 -0.04181 -0.23176 D4 -2.21587 0.00073 0.00000 -0.00208 -0.00115 -2.21702 D5 -0.20411 0.00061 0.00000 -0.04952 -0.04879 -0.25289 D6 1.83552 0.00111 0.00000 -0.04536 -0.04384 1.79168 D7 -0.17529 0.00143 0.00000 -0.02942 -0.02822 -0.20350 D8 1.83648 0.00132 0.00000 -0.07686 -0.07585 1.76063 D9 -2.40708 0.00182 0.00000 -0.07270 -0.07091 -2.47799 D10 -0.75400 0.00043 0.00000 -0.03644 -0.03614 -0.79014 D11 -0.50437 -0.00006 0.00000 -0.03828 -0.03764 -0.54201 D12 -2.81218 0.00082 0.00000 -0.03090 -0.03000 -2.84217 D13 -2.56255 0.00033 0.00000 -0.03274 -0.03150 -2.59404 D14 1.46139 0.00054 0.00000 -0.00211 -0.00074 1.46066 D15 1.71102 0.00005 0.00000 -0.00394 -0.00224 1.70879 D16 -0.45395 0.00015 0.00000 0.00863 0.00880 -0.44515 D17 3.10224 -0.00108 0.00000 0.07370 0.07409 -3.10686 D18 -2.67102 0.00081 0.00000 -0.05498 -0.05642 -2.72744 D19 0.88517 -0.00042 0.00000 0.01009 0.00887 0.89404 D20 1.61099 0.00053 0.00000 -0.02388 -0.02354 1.58745 D21 -1.11601 -0.00070 0.00000 0.04118 0.04175 -1.07426 D22 0.70889 0.00075 0.00000 0.04221 0.04069 0.74958 D23 -2.84871 0.00006 0.00000 0.10735 0.10582 -2.74289 D24 -1.33404 -0.00042 0.00000 0.09938 0.10041 -1.23363 D25 1.39154 -0.00112 0.00000 0.16452 0.16554 1.55708 D26 2.93681 -0.00039 0.00000 0.13042 0.13308 3.06989 D27 -0.62080 -0.00109 0.00000 0.19556 0.19822 -0.42258 D28 1.68943 -0.00220 0.00000 -0.11869 -0.11274 1.57669 D29 -0.54468 -0.00221 0.00000 -0.16729 -0.16320 -0.70788 D30 -2.53983 -0.00126 0.00000 -0.13097 -0.12491 -2.66474 D31 -0.62652 -0.00008 0.00000 0.00352 0.00463 -0.62189 D32 2.77212 -0.00030 0.00000 0.01260 0.01318 2.78530 D33 2.95072 0.00043 0.00000 -0.06591 -0.06478 2.88594 D34 0.06618 0.00021 0.00000 -0.05682 -0.05623 0.00995 D35 -2.93555 0.00019 0.00000 -0.03113 -0.03121 -2.96676 D36 -0.04592 0.00037 0.00000 -0.04157 -0.04125 -0.08717 D37 -0.04867 0.00052 0.00000 -0.03928 -0.03886 -0.08753 D38 2.84097 0.00070 0.00000 -0.04972 -0.04890 2.79207 D39 0.60926 -0.00084 0.00000 0.03133 0.03072 0.63998 D40 -2.96500 0.00038 0.00000 -0.03261 -0.03278 -2.99778 D41 -2.78676 -0.00073 0.00000 0.02444 0.02441 -2.76234 D42 -0.07783 0.00049 0.00000 -0.03949 -0.03909 -0.11692 D43 -1.23780 -0.00063 0.00000 0.14156 0.13550 -1.10230 D44 -0.77354 -0.00208 0.00000 0.11568 0.11612 -0.65742 D45 -0.78740 -0.00252 0.00000 -0.02118 -0.02235 -0.80975 D46 -2.83838 -0.00176 0.00000 -0.02449 -0.02502 -2.86341 D47 0.88337 -0.00111 0.00000 -0.00089 -0.00886 0.87451 D48 -0.02122 -0.00030 0.00000 0.18722 0.18589 0.16467 D49 -2.70785 0.00030 0.00000 0.03485 0.03794 -2.66991 D50 2.63966 -0.00058 0.00000 0.09408 0.09019 2.72985 D51 -0.04697 0.00002 0.00000 -0.05829 -0.05776 -0.10473 D52 2.79435 0.00043 0.00000 -0.02401 -0.02264 2.77171 D53 -0.37127 0.00088 0.00000 -0.03452 -0.03309 -0.40436 D54 0.10423 -0.00043 0.00000 0.02979 0.02880 0.13304 D55 -3.06138 0.00002 0.00000 0.01928 0.01835 -3.04303 D56 -0.80973 -0.00162 0.00000 0.05873 0.06007 -0.74966 D57 -0.02674 0.00032 0.00000 0.06623 0.06710 0.04036 D58 3.13971 -0.00098 0.00000 0.05892 0.06057 -3.08290 D59 2.74124 -0.00009 0.00000 -0.05167 -0.05376 2.68747 D60 -2.75895 0.00186 0.00000 -0.04417 -0.04674 -2.80569 D61 0.40750 0.00055 0.00000 -0.05147 -0.05326 0.35424 D62 -0.12325 0.00072 0.00000 0.01412 0.01474 -0.10852 D63 3.03972 0.00031 0.00000 0.02345 0.02401 3.06374 D64 1.26338 0.00177 0.00000 -0.03598 -0.03504 1.22834 D65 0.09500 -0.00062 0.00000 -0.04789 -0.04856 0.04644 D66 -3.06885 0.00051 0.00000 -0.04191 -0.04312 -3.11197 D67 1.62374 0.00204 0.00000 -0.01177 -0.01356 1.61018 D68 -1.48959 0.00055 0.00000 -0.02009 -0.02100 -1.51058 Item Value Threshold Converged? Maximum Force 0.021079 0.000450 NO RMS Force 0.002294 0.000300 NO Maximum Displacement 0.279561 0.001800 NO RMS Displacement 0.043656 0.001200 NO Predicted change in Energy=-2.411199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317359 -1.439184 0.641677 2 6 0 -2.603369 -0.838542 -0.607811 3 6 0 -2.857977 0.648628 -0.763829 4 6 0 -2.804295 1.444407 0.349055 5 6 0 -3.263555 0.925464 1.558262 6 1 0 -2.741172 1.060820 -1.746737 7 1 0 -1.539996 -0.897925 -0.392530 8 1 0 -2.745160 -1.362184 -1.544585 9 1 0 -4.063493 -2.185514 0.431532 10 1 0 -2.565230 -1.964098 1.223354 11 1 0 -2.652355 2.502967 0.255278 12 1 0 -3.385173 1.569026 2.408136 13 6 0 -3.860856 -0.354922 1.561005 14 1 0 -4.336157 -0.704947 2.459148 15 6 0 -5.597226 0.210391 0.342667 16 1 0 -6.035788 0.770234 1.134961 17 6 0 -5.164315 0.671298 -0.870970 18 1 0 -5.072453 1.688001 -1.156229 19 6 0 -6.112933 -1.174090 0.134157 20 6 0 -5.250165 -0.430215 -1.843505 21 8 0 -5.793063 -1.530312 -1.182978 22 8 0 -6.662214 -1.922818 0.874850 23 8 0 -4.922828 -0.460440 -2.982015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559415 0.000000 3 C 2.558406 1.516852 0.000000 4 C 2.943461 2.483509 1.369181 0.000000 5 C 2.536648 2.870441 2.373444 1.393701 0.000000 6 H 3.505215 2.218945 1.072219 2.131541 3.348764 7 H 2.126397 1.086570 2.065614 2.763136 3.178205 8 H 2.261213 1.082521 2.160016 3.386196 3.889695 9 H 1.076051 2.241993 3.303713 3.843008 3.404057 10 H 1.086085 2.149767 3.295593 3.526962 2.991553 11 H 4.016477 3.451521 2.125896 1.073512 2.135380 12 H 3.489170 3.937453 3.344613 2.143074 1.072963 13 C 1.521899 2.553218 2.723551 2.413033 1.412857 14 H 2.209130 3.525144 3.795361 3.379174 2.149491 15 C 2.829894 3.311623 2.986616 3.053408 2.726723 16 H 3.537614 4.172159 3.703873 3.393332 2.808658 17 C 3.186453 2.984512 2.308936 2.766921 3.094940 18 H 4.011497 3.574991 2.477535 2.733086 3.349931 19 C 2.853610 3.602798 3.837111 4.224902 3.815123 20 C 3.306038 2.949441 2.837634 3.782037 4.166114 21 O 3.076814 3.314139 3.679429 4.486515 4.465831 22 O 3.387672 4.455127 4.875430 5.147640 4.486718 23 O 4.082477 3.340613 3.227072 4.383224 5.028721 6 7 8 9 10 6 H 0.000000 7 H 2.667092 0.000000 8 H 2.431425 1.730662 0.000000 9 H 4.126993 2.950424 2.514143 0.000000 10 H 4.242938 2.190641 2.838338 1.709035 0.000000 11 H 2.468955 3.636353 4.264681 4.899411 4.571589 12 H 4.235090 4.163443 4.962420 4.296936 3.815624 13 C 3.768179 3.081808 3.450223 2.160518 2.093347 14 H 4.832327 3.998478 4.358109 2.525402 2.499766 15 C 3.639490 4.269660 3.764172 2.846155 3.833668 16 H 4.386698 5.032706 4.749253 3.622321 4.419181 17 C 2.605824 3.978323 3.231271 3.327115 4.252852 18 H 2.485343 4.443929 3.856260 4.306171 5.028560 19 C 4.461094 4.611445 3.767685 2.304694 3.794294 20 C 2.920205 4.011164 2.689418 3.108868 4.355147 21 O 4.042998 4.371877 3.073880 2.455065 4.049384 22 O 5.581163 5.375293 4.638026 2.649318 4.111987 23 O 2.932536 4.282567 2.760721 3.920031 5.050187 11 12 13 14 15 11 H 0.000000 12 H 2.458469 0.000000 13 C 3.366441 2.155339 0.000000 14 H 4.240630 2.465345 1.074751 0.000000 15 C 3.733070 3.317413 2.195201 2.628237 0.000000 16 H 3.901772 3.047097 2.485522 2.611202 1.064655 17 C 3.306568 3.837160 2.943915 3.697240 1.368489 18 H 2.917773 3.945348 3.608998 4.397646 2.169195 19 C 5.050844 4.487354 2.789047 2.963548 1.492052 20 C 4.444892 5.054861 3.677844 4.407235 2.304382 21 O 5.310364 5.319768 3.555898 4.008602 2.322928 22 O 6.004199 5.028214 3.282790 3.066554 2.442949 23 O 4.941346 5.961279 4.666685 5.478159 3.458083 16 17 18 19 20 16 H 0.000000 17 C 2.189296 0.000000 18 H 2.649502 1.059951 0.000000 19 C 2.188140 2.305562 3.307455 0.000000 20 C 3.305986 1.471912 2.234003 2.282294 0.000000 21 O 3.274793 2.310792 3.298110 1.401447 1.393287 22 O 2.777156 3.467135 4.437413 1.187825 3.407521 23 O 4.438776 2.407417 2.823417 3.411184 1.185018 21 22 23 21 O 0.000000 22 O 2.268070 0.000000 23 O 2.266819 4.476541 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 0.742751 -0.737932 -1.459198 2 6 0 1.107159 0.777703 -1.416418 3 6 0 1.527304 1.235672 -0.032734 4 6 0 2.366141 0.436586 0.696973 5 6 0 2.227411 -0.945830 0.587054 6 1 0 1.430560 2.281531 0.182841 7 1 0 2.013202 0.876485 -2.007994 8 1 0 0.391071 1.460243 -1.855977 9 1 0 -0.278234 -0.959191 -1.717110 10 1 0 1.327384 -1.189261 -2.255495 11 1 0 2.938248 0.844515 1.508585 12 1 0 2.754479 -1.594433 1.259931 13 6 0 1.162037 -1.458908 -0.186183 14 1 0 0.968004 -2.515833 -0.167462 15 6 0 -0.436886 -0.700689 1.112837 16 1 0 -0.223969 -1.411336 1.876471 17 6 0 -0.347626 0.662872 1.186989 18 1 0 0.083224 1.218246 1.980351 19 6 0 -1.566509 -1.022835 0.192841 20 6 0 -1.298577 1.243447 0.225142 21 8 0 -1.983425 0.188787 -0.374793 22 8 0 -2.063888 -2.061096 -0.099663 23 8 0 -1.490586 2.378374 -0.056537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090195 0.9033753 0.6897677 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0355363841 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.003323 -0.000187 0.015897 Ang= 1.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.597001748 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0020 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 0.003982531 -0.003447417 0.006244773 2 6 0.008485540 0.004295901 0.002403919 3 6 -0.007798007 0.000105529 -0.004160086 4 6 -0.004791478 0.000481275 0.002243866 5 6 -0.011732246 -0.027011880 -0.000387397 6 1 0.004419876 0.000625978 0.000195301 7 1 0.000607644 -0.001325004 -0.003393009 8 1 -0.008287838 -0.002186986 0.005037026 9 1 0.000164874 0.000913155 -0.005613856 10 1 0.000719719 0.000878791 -0.000853560 11 1 0.001680357 -0.000298343 0.000062120 12 1 -0.000746130 -0.000281131 -0.000367197 13 6 0.013894951 0.026753609 -0.002748957 14 1 -0.002571189 0.000806595 -0.001554926 15 6 -0.010118475 -0.009349102 0.009174226 16 1 0.001833548 0.003434744 -0.001292010 17 6 0.013679596 0.000870398 0.007889580 18 1 -0.003425188 0.000256440 -0.005106743 19 6 0.003295854 0.001815697 -0.004897567 20 6 -0.003255941 0.005728684 0.005504506 21 8 -0.000305894 0.003165494 0.004739175 22 8 -0.002767826 -0.001987532 0.002745352 23 8 0.003035720 -0.004244892 -0.015864535 ------------------------------------------------------------------- Cartesian Forces: Max 0.027011880 RMS 0.006867965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027923027 RMS 0.003506876 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.31393 -0.00040 0.00734 0.01220 0.01512 Eigenvalues --- 0.02189 0.02356 0.02821 0.03129 0.03690 Eigenvalues --- 0.04110 0.04233 0.04466 0.04653 0.04860 Eigenvalues --- 0.05421 0.05649 0.05794 0.06827 0.07235 Eigenvalues --- 0.07416 0.07602 0.09140 0.09418 0.09633 Eigenvalues --- 0.10890 0.11727 0.11813 0.12132 0.12562 Eigenvalues --- 0.14944 0.16302 0.17695 0.19102 0.19693 Eigenvalues --- 0.20555 0.22474 0.22812 0.24404 0.25715 Eigenvalues --- 0.27780 0.29966 0.31455 0.33839 0.34696 Eigenvalues --- 0.34844 0.37007 0.39620 0.40136 0.40581 Eigenvalues --- 0.40649 0.40683 0.40742 0.40843 0.41022 Eigenvalues --- 0.41499 0.43047 0.45827 0.53988 0.62780 Eigenvalues --- 0.66362 0.72922 0.84110 Eigenvectors required to have negative eigenvalues: D45 D59 D64 A44 D50 1 0.27630 0.25870 -0.20149 -0.18998 -0.18933 A23 R15 R19 R8 D31 1 -0.18725 -0.18460 0.17410 0.17253 -0.16981 RFO step: Lambda0=2.642362602D-05 Lambda=-8.60159963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03374243 RMS(Int)= 0.00166158 Iteration 2 RMS(Cart)= 0.00189140 RMS(Int)= 0.00058325 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00058324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94687 -0.00206 0.00000 -0.00309 -0.00193 2.94494 R2 2.03344 0.00017 0.00000 0.00299 0.00250 2.03594 R3 2.05240 -0.00038 0.00000 -0.00055 -0.00055 2.05186 R4 2.87597 -0.00026 0.00000 -0.00340 -0.00318 2.87279 R5 2.86643 -0.00021 0.00000 0.00311 0.00307 2.86950 R6 2.05332 -0.00001 0.00000 -0.00119 -0.00119 2.05213 R7 2.04567 -0.00168 0.00000 -0.00164 -0.00064 2.04503 R8 2.58738 -0.00004 0.00000 0.00015 0.00000 2.58738 R9 2.02620 0.00054 0.00000 0.00100 0.00100 2.02720 R10 2.63371 0.00028 0.00000 0.00315 0.00291 2.63663 R11 2.02864 -0.00006 0.00000 -0.00019 -0.00019 2.02846 R12 2.02761 -0.00037 0.00000 0.00013 0.00013 2.02774 R13 2.66991 -0.02792 0.00000 -0.02777 -0.02785 2.64206 R14 5.21701 -0.00078 0.00000 0.01197 0.01384 5.23084 R15 5.87491 -0.00522 0.00000 0.16203 0.16191 6.03682 R16 7.40778 0.00165 0.00000 0.21981 0.21810 7.62588 R17 2.03099 -0.00043 0.00000 -0.00042 -0.00042 2.03057 R18 2.01191 0.00009 0.00000 -0.00086 -0.00086 2.01105 R19 2.58607 0.00904 0.00000 0.00116 0.00122 2.58729 R20 2.81957 -0.00200 0.00000 -0.00679 -0.00680 2.81277 R21 2.00302 0.00132 0.00000 0.00184 0.00184 2.00486 R22 2.78151 0.00399 0.00000 0.00649 0.00653 2.78804 R23 2.64835 -0.00081 0.00000 -0.00003 -0.00009 2.64826 R24 2.24466 0.00424 0.00000 0.00147 0.00147 2.24613 R25 2.63293 0.00161 0.00000 -0.00128 -0.00131 2.63162 R26 2.23936 0.01356 0.00000 0.00226 0.00238 2.24174 A1 2.01324 0.00001 0.00000 -0.02008 -0.01970 1.99354 A2 1.87362 -0.00048 0.00000 0.00536 0.00592 1.87954 A3 1.95315 -0.00093 0.00000 0.00571 0.00494 1.95809 A4 1.82303 0.00116 0.00000 0.01011 0.00943 1.83246 A5 1.94387 -0.00113 0.00000 -0.00198 -0.00165 1.94222 A6 1.84223 0.00176 0.00000 0.00380 0.00381 1.84604 A7 1.96405 -0.00137 0.00000 0.00158 0.00140 1.96545 A8 1.84240 -0.00031 0.00000 0.01872 0.01807 1.86048 A9 2.03430 -0.00079 0.00000 -0.03494 -0.03304 2.00127 A10 1.81134 0.00293 0.00000 0.00862 0.00871 1.82006 A11 1.94257 -0.00012 0.00000 0.00952 0.00748 1.95004 A12 1.84752 0.00029 0.00000 0.00267 0.00302 1.85054 A13 2.07105 -0.00313 0.00000 0.00165 0.00157 2.07262 A14 2.04082 0.00089 0.00000 -0.00642 -0.00646 2.03436 A15 2.11461 0.00211 0.00000 -0.00420 -0.00444 2.11017 A16 2.06676 -0.00091 0.00000 0.00319 0.00311 2.06987 A17 2.10326 0.00010 0.00000 -0.00226 -0.00226 2.10100 A18 2.08242 0.00081 0.00000 -0.00066 -0.00056 2.08186 A19 2.09583 -0.00158 0.00000 -0.00460 -0.00462 2.09121 A20 2.06966 0.00325 0.00000 0.00430 0.00430 2.07397 A21 2.08760 -0.00169 0.00000 0.00176 0.00178 2.08938 A22 1.97783 -0.00117 0.00000 0.04097 0.03892 2.01675 A23 1.58678 -0.00345 0.00000 -0.01785 -0.01796 1.56882 A24 1.58764 -0.00144 0.00000 -0.01720 -0.01739 1.57025 A25 2.08690 0.00307 0.00000 0.00320 0.00335 2.09025 A26 2.01607 -0.00108 0.00000 0.00309 0.00279 2.01886 A27 2.07571 -0.00145 0.00000 0.00713 0.00683 2.08253 A28 2.23087 -0.00267 0.00000 -0.00244 -0.00282 2.22805 A29 2.03706 0.00370 0.00000 0.01872 0.01853 2.05559 A30 1.87331 -0.00113 0.00000 0.00418 0.00400 1.87731 A31 2.20080 0.00301 0.00000 0.00056 -0.00013 2.20066 A32 1.89175 0.00061 0.00000 -0.00091 -0.00135 1.89039 A33 2.14725 -0.00451 0.00000 -0.01636 -0.01688 2.13038 A34 1.86325 0.00012 0.00000 0.00001 -0.00006 1.86319 A35 2.28840 -0.00064 0.00000 0.00122 0.00126 2.28965 A36 2.13103 0.00057 0.00000 -0.00112 -0.00109 2.12994 A37 1.48745 -0.00363 0.00000 -0.02885 -0.02808 1.45938 A38 0.87109 0.00083 0.00000 -0.01196 -0.01194 0.85915 A39 1.87587 -0.00429 0.00000 -0.00291 -0.00310 1.87278 A40 2.26240 0.00821 0.00000 0.00222 0.00238 2.26478 A41 2.14476 -0.00394 0.00000 0.00077 0.00079 2.14555 A42 1.91113 0.00479 0.00000 0.00264 0.00250 1.91362 A43 0.69186 -0.00102 0.00000 -0.05115 -0.05054 0.64132 A44 1.29323 -0.00239 0.00000 -0.06298 -0.06317 1.23006 D1 2.04272 -0.00317 0.00000 0.02717 0.02787 2.07059 D2 -2.27633 -0.00053 0.00000 0.04868 0.04932 -2.22701 D3 -0.23176 -0.00084 0.00000 0.04533 0.04670 -0.18507 D4 -2.21702 -0.00204 0.00000 0.03183 0.03219 -2.18484 D5 -0.25289 0.00059 0.00000 0.05334 0.05364 -0.19925 D6 1.79168 0.00028 0.00000 0.04999 0.05101 1.84269 D7 -0.20350 -0.00071 0.00000 0.04265 0.04305 -0.16046 D8 1.76063 0.00193 0.00000 0.06416 0.06450 1.82513 D9 -2.47799 0.00162 0.00000 0.06081 0.06187 -2.41612 D10 -0.79014 -0.00186 0.00000 0.01378 0.01466 -0.77548 D11 -0.54201 0.00007 0.00000 -0.00125 0.00011 -0.54191 D12 -2.84217 -0.00205 0.00000 0.01122 0.01179 -2.83038 D13 -2.59404 -0.00013 0.00000 -0.00381 -0.00276 -2.59680 D14 1.46066 -0.00421 0.00000 0.00224 0.00299 1.46365 D15 1.70879 -0.00228 0.00000 -0.01279 -0.01156 1.69722 D16 -0.44515 -0.00108 0.00000 -0.02119 -0.02132 -0.46647 D17 -3.10686 -0.00176 0.00000 -0.05183 -0.05190 3.12442 D18 -2.72744 0.00069 0.00000 0.00333 0.00296 -2.72448 D19 0.89404 0.00001 0.00000 -0.02732 -0.02763 0.86641 D20 1.58745 -0.00108 0.00000 -0.00965 -0.00940 1.57805 D21 -1.07426 -0.00177 0.00000 -0.04029 -0.03998 -1.11424 D22 0.74958 -0.00202 0.00000 -0.04018 -0.04052 0.70906 D23 -2.74289 -0.00197 0.00000 -0.06781 -0.06812 -2.81101 D24 -1.23363 -0.00269 0.00000 -0.06766 -0.06742 -1.30106 D25 1.55708 -0.00264 0.00000 -0.09529 -0.09502 1.46206 D26 3.06989 -0.00452 0.00000 -0.07949 -0.07900 2.99089 D27 -0.42258 -0.00447 0.00000 -0.10711 -0.10659 -0.52917 D28 1.57669 0.00337 0.00000 0.08290 0.08394 1.66063 D29 -0.70788 0.00625 0.00000 0.10422 0.10522 -0.60266 D30 -2.66474 0.00273 0.00000 0.08827 0.08979 -2.57494 D31 -0.62189 -0.00044 0.00000 -0.00148 -0.00119 -0.62308 D32 2.78530 -0.00055 0.00000 -0.00255 -0.00235 2.78295 D33 2.88594 -0.00018 0.00000 0.02774 0.02799 2.91393 D34 0.00995 -0.00029 0.00000 0.02668 0.02683 0.03678 D35 -2.96676 0.00121 0.00000 0.02301 0.02304 -2.94372 D36 -0.08717 0.00084 0.00000 0.02950 0.02965 -0.05752 D37 -0.08753 0.00121 0.00000 0.02380 0.02392 -0.06361 D38 2.79207 0.00085 0.00000 0.03029 0.03052 2.82259 D39 0.63998 0.00069 0.00000 -0.01822 -0.01828 0.62170 D40 -2.99778 0.00156 0.00000 0.01232 0.01227 -2.98551 D41 -2.76234 0.00034 0.00000 -0.01273 -0.01267 -2.77501 D42 -0.11692 0.00121 0.00000 0.01780 0.01789 -0.09904 D43 -1.10230 -0.00179 0.00000 -0.07224 -0.07333 -1.17563 D44 -0.65742 0.00304 0.00000 -0.09558 -0.09536 -0.75278 D45 -0.80975 0.00149 0.00000 -0.00201 -0.00232 -0.81207 D46 -2.86341 0.00437 0.00000 -0.03300 -0.03347 -2.89688 D47 0.87451 0.00103 0.00000 0.03399 0.03313 0.90764 D48 0.16467 -0.00350 0.00000 -0.06499 -0.06503 0.09964 D49 -2.66991 0.00046 0.00000 -0.00455 -0.00432 -2.67424 D50 2.72985 -0.00232 0.00000 -0.02066 -0.02085 2.70900 D51 -0.10473 0.00163 0.00000 0.03978 0.03986 -0.06487 D52 2.77171 -0.00209 0.00000 0.00893 0.00911 2.78082 D53 -0.40436 -0.00068 0.00000 0.01257 0.01276 -0.39160 D54 0.13304 -0.00091 0.00000 -0.02235 -0.02250 0.11054 D55 -3.04303 0.00049 0.00000 -0.01872 -0.01885 -3.06188 D56 -0.74966 -0.00286 0.00000 -0.01649 -0.01629 -0.76595 D57 0.04036 -0.00199 0.00000 -0.04398 -0.04388 -0.00352 D58 -3.08290 -0.00082 0.00000 -0.04915 -0.04887 -3.13177 D59 2.68747 -0.00062 0.00000 0.03819 0.03805 2.72552 D60 -2.80569 0.00025 0.00000 0.01070 0.01046 -2.79523 D61 0.35424 0.00142 0.00000 0.00553 0.00546 0.35971 D62 -0.10852 -0.00077 0.00000 -0.00542 -0.00536 -0.11387 D63 3.06374 -0.00199 0.00000 -0.00871 -0.00865 3.05509 D64 1.22834 0.00114 0.00000 -0.01858 -0.01811 1.21023 D65 0.04644 0.00148 0.00000 0.02919 0.02911 0.07555 D66 -3.11197 0.00057 0.00000 0.03395 0.03371 -3.07825 D67 1.61018 -0.00352 0.00000 0.04308 0.04252 1.65270 D68 -1.51058 -0.00221 0.00000 0.03723 0.03686 -1.47372 Item Value Threshold Converged? Maximum Force 0.027923 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.190710 0.001800 NO RMS Displacement 0.034446 0.001200 NO Predicted change in Energy=-3.432231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295490 -1.436203 0.679893 2 6 0 -2.626152 -0.853389 -0.601085 3 6 0 -2.869669 0.636926 -0.760550 4 6 0 -2.810238 1.436454 0.349352 5 6 0 -3.274317 0.929143 1.563424 6 1 0 -2.722645 1.044686 -1.741827 7 1 0 -1.553193 -0.935398 -0.455129 8 1 0 -2.846080 -1.394990 -1.511810 9 1 0 -4.036230 -2.194062 0.485767 10 1 0 -2.524109 -1.938389 1.255856 11 1 0 -2.648239 2.492848 0.249340 12 1 0 -3.408512 1.587212 2.400285 13 6 0 -3.845100 -0.346944 1.586807 14 1 0 -4.334349 -0.688240 2.480545 15 6 0 -5.603056 0.202926 0.333111 16 1 0 -6.035098 0.756833 1.132519 17 6 0 -5.148139 0.681607 -0.866239 18 1 0 -5.081818 1.702558 -1.146995 19 6 0 -6.092392 -1.184406 0.106497 20 6 0 -5.246281 -0.400357 -1.864453 21 8 0 -5.764107 -1.517814 -1.214484 22 8 0 -6.632666 -1.952619 0.835009 23 8 0 -4.949248 -0.402341 -3.012939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558394 0.000000 3 C 2.560090 1.518475 0.000000 4 C 2.932045 2.486081 1.369182 0.000000 5 C 2.525062 2.877957 2.376969 1.395244 0.000000 6 H 3.513928 2.216594 1.072749 2.129362 3.352965 7 H 2.138851 1.085942 2.073305 2.802327 3.242428 8 H 2.237684 1.082183 2.166479 3.388552 3.878407 9 H 1.077372 2.228671 3.305852 3.834359 3.390614 10 H 1.085796 2.153107 3.289004 3.506164 2.979958 11 H 4.005216 3.452682 2.124466 1.073412 2.136344 12 H 3.480454 3.946751 3.344289 2.141725 1.073033 13 C 1.520213 2.555228 2.725719 2.404734 1.398119 14 H 2.209304 3.527273 3.795529 3.373310 2.140258 15 C 2.851642 3.294007 2.975879 3.053144 2.732047 16 H 3.538323 4.149592 3.690261 3.387471 2.799514 17 C 3.210600 2.964277 2.281357 2.741028 3.078269 18 H 4.047259 3.586249 2.485662 2.733119 3.348373 19 C 2.866155 3.553177 3.801968 4.207187 3.811990 20 C 3.369311 2.943878 2.818305 3.769498 4.172116 21 O 3.112779 3.265652 3.636857 4.460787 4.461325 22 O 3.380457 4.395775 4.838564 5.131534 4.484824 23 O 4.176217 3.378943 3.236971 4.388795 5.051864 6 7 8 9 10 6 H 0.000000 7 H 2.635136 0.000000 8 H 2.453602 1.731865 0.000000 9 H 4.144535 2.938536 2.458716 0.000000 10 H 4.233705 2.208198 2.838823 1.716076 0.000000 11 H 2.463221 3.667189 4.272713 4.893827 4.545805 12 H 4.233419 4.237825 4.951196 4.284559 3.810742 13 C 3.778405 3.125479 3.420214 2.158857 2.094575 14 H 4.840356 4.051432 4.318951 2.517045 2.517877 15 C 3.648383 4.280011 3.682117 2.867716 3.862202 16 H 4.395119 5.046955 4.668261 3.622367 4.427921 17 C 2.604131 3.963251 3.166780 3.366561 4.272377 18 H 2.520380 4.459674 3.837502 4.352334 5.056883 19 C 4.443011 4.580585 3.633429 2.321864 3.823894 20 C 2.910657 3.988905 2.621950 3.194548 4.417249 21 O 4.011856 4.318290 2.935707 2.516689 4.095980 22 O 5.559873 5.338563 4.489627 2.630921 4.130080 23 O 2.944040 4.284826 2.768042 4.035444 5.144254 11 12 13 14 15 11 H 0.000000 12 H 2.454537 0.000000 13 C 3.359422 2.143203 0.000000 14 H 4.235630 2.457905 1.074530 0.000000 15 C 3.739212 3.317451 2.228120 2.648635 0.000000 16 H 3.906990 3.032444 2.494152 2.607289 1.064202 17 C 3.282470 3.810065 2.961969 3.706710 1.369133 18 H 2.914896 3.923832 3.633677 4.408364 2.170553 19 C 5.040317 4.488490 2.818330 2.995497 1.488453 20 C 4.425899 5.051318 3.725233 4.448990 2.306627 21 O 5.285529 5.315691 3.591762 4.047918 2.319899 22 O 5.998404 5.037427 3.303622 3.096564 2.440978 23 O 4.931452 5.969520 4.730737 5.535179 3.462638 16 17 18 19 20 16 H 0.000000 17 C 2.188010 0.000000 18 H 2.645624 1.060925 0.000000 19 C 2.196454 2.306477 3.305611 0.000000 20 C 3.308046 1.475368 2.228014 2.283699 0.000000 21 O 3.279615 2.310443 3.292547 1.401400 1.392593 22 O 2.790471 3.469469 4.437769 1.188603 3.408618 23 O 4.439321 2.413052 2.816011 3.413105 1.186276 21 22 23 21 O 0.000000 22 O 2.268011 0.000000 23 O 2.267756 4.477048 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 0.811594 -0.778096 -1.442977 2 6 0 1.046329 0.762513 -1.439326 3 6 0 1.451818 1.288074 -0.073628 4 6 0 2.332474 0.557539 0.678317 5 6 0 2.263769 -0.834872 0.621944 6 1 0 1.327336 2.340689 0.091584 7 1 0 1.914571 0.945486 -2.065383 8 1 0 0.240457 1.343123 -1.868957 9 1 0 -0.191475 -1.071757 -1.704410 10 1 0 1.440477 -1.205819 -2.217904 11 1 0 2.888116 1.024179 1.469343 12 1 0 2.811941 -1.425256 1.330713 13 6 0 1.256301 -1.429727 -0.143492 14 1 0 1.104223 -2.491502 -0.079293 15 6 0 -0.416966 -0.691130 1.128975 16 1 0 -0.165148 -1.374188 1.905213 17 6 0 -0.361901 0.676348 1.167665 18 1 0 0.025125 1.263980 1.961681 19 6 0 -1.517641 -1.070232 0.201458 20 6 0 -1.350982 1.207361 0.210348 21 8 0 -1.976709 0.115970 -0.386849 22 8 0 -1.971343 -2.131516 -0.082459 23 8 0 -1.612496 2.331096 -0.065478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045826 0.9043179 0.6896098 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8835142668 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.011297 0.000376 -0.021346 Ang= 2.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600284901 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0020 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 0.002568212 -0.002488904 0.004710332 2 6 0.005285932 0.002549667 0.001065895 3 6 -0.004647519 -0.000375723 -0.003107249 4 6 -0.003515983 0.000485165 0.001807704 5 6 -0.007713463 -0.019397586 0.000462899 6 1 0.002930332 0.000519164 0.000202629 7 1 0.000235968 -0.001109677 -0.002364760 8 1 -0.005504162 -0.000288043 0.003544027 9 1 0.000594867 0.000604083 -0.003712627 10 1 0.000389821 0.000598263 -0.000546141 11 1 0.001277973 -0.000232064 0.000037249 12 1 -0.000455679 -0.000199753 -0.000252522 13 6 0.009899599 0.019303981 -0.002512572 14 1 -0.001997904 0.000647274 -0.001259788 15 6 -0.007269356 -0.007190661 0.006191845 16 1 0.001094439 0.002368186 -0.001170293 17 6 0.008770774 0.000294552 0.006181255 18 1 -0.002080100 0.000102455 -0.003870074 19 6 0.002622756 0.001683310 -0.003516776 20 6 -0.002675521 0.004791597 0.004604009 21 8 -0.000085006 0.002499491 0.003680513 22 8 -0.002167036 -0.001612697 0.002030817 23 8 0.002441056 -0.003552082 -0.012206374 ------------------------------------------------------------------- Cartesian Forces: Max 0.019397586 RMS 0.004920476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019851698 RMS 0.002485534 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.31204 -0.00119 0.00694 0.01204 0.01512 Eigenvalues --- 0.02195 0.02354 0.02825 0.03166 0.03687 Eigenvalues --- 0.04102 0.04249 0.04482 0.04645 0.04873 Eigenvalues --- 0.05417 0.05641 0.05779 0.06812 0.07225 Eigenvalues --- 0.07431 0.07663 0.09174 0.09361 0.09665 Eigenvalues --- 0.10881 0.11615 0.11771 0.12148 0.12550 Eigenvalues --- 0.14946 0.16262 0.17666 0.19034 0.19635 Eigenvalues --- 0.20358 0.22403 0.22831 0.24298 0.25736 Eigenvalues --- 0.27732 0.29781 0.31343 0.33812 0.34631 Eigenvalues --- 0.34712 0.37062 0.39618 0.40141 0.40583 Eigenvalues --- 0.40647 0.40684 0.40742 0.40848 0.41029 Eigenvalues --- 0.41542 0.42980 0.45776 0.53694 0.62746 Eigenvalues --- 0.66344 0.72743 0.83479 Eigenvectors required to have negative eigenvalues: D45 D59 D64 D50 R15 1 -0.28129 -0.25627 0.20402 0.19275 0.18958 A44 A23 R19 R8 D31 1 0.18730 0.18223 -0.17427 -0.17181 0.17140 RFO step: Lambda0=8.710062949D-10 Lambda=-4.72764281D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02976389 RMS(Int)= 0.00049228 Iteration 2 RMS(Cart)= 0.00072526 RMS(Int)= 0.00025720 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00025720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94494 -0.00102 0.00000 -0.00248 -0.00191 2.94303 R2 2.03594 0.00018 0.00000 0.00130 0.00111 2.03705 R3 2.05186 -0.00029 0.00000 -0.00076 -0.00076 2.05110 R4 2.87279 -0.00016 0.00000 -0.00188 -0.00187 2.87091 R5 2.86950 -0.00057 0.00000 -0.00081 -0.00081 2.86869 R6 2.05213 0.00000 0.00000 -0.00083 -0.00083 2.05130 R7 2.04503 -0.00130 0.00000 -0.00507 -0.00448 2.04055 R8 2.58738 0.00025 0.00000 0.00239 0.00240 2.58978 R9 2.02720 0.00041 0.00000 0.00082 0.00082 2.02802 R10 2.63663 0.00014 0.00000 0.00009 0.00008 2.63670 R11 2.02846 -0.00004 0.00000 -0.00022 -0.00022 2.02823 R12 2.02774 -0.00026 0.00000 -0.00004 -0.00004 2.02770 R13 2.64206 -0.01985 0.00000 -0.00906 -0.00908 2.63298 R14 5.23084 -0.00047 0.00000 -0.14898 -0.14850 5.08234 R15 6.03682 -0.00342 0.00000 -0.15162 -0.15167 5.88515 R16 7.62588 0.00122 0.00000 -0.18449 -0.18505 7.44083 R17 2.03057 -0.00034 0.00000 -0.00032 -0.00032 2.03025 R18 2.01105 -0.00009 0.00000 -0.00079 -0.00079 2.01026 R19 2.58729 0.00637 0.00000 0.00267 0.00276 2.59005 R20 2.81277 -0.00191 0.00000 -0.00656 -0.00661 2.80616 R21 2.00486 0.00099 0.00000 0.00190 0.00190 2.00676 R22 2.78804 0.00257 0.00000 0.00616 0.00627 2.79431 R23 2.64826 -0.00085 0.00000 0.00096 0.00083 2.64910 R24 2.24613 0.00327 0.00000 -0.00023 -0.00023 2.24591 R25 2.63162 0.00111 0.00000 0.00164 0.00161 2.63323 R26 2.24174 0.01060 0.00000 0.00186 0.00168 2.24342 A1 1.99354 -0.00036 0.00000 -0.02663 -0.02660 1.96694 A2 1.87954 0.00001 0.00000 0.00906 0.00894 1.88847 A3 1.95809 -0.00095 0.00000 0.00219 0.00221 1.96030 A4 1.83246 0.00045 0.00000 0.01182 0.01176 1.84422 A5 1.94222 0.00005 0.00000 0.00098 0.00081 1.94303 A6 1.84604 0.00103 0.00000 0.00639 0.00635 1.85240 A7 1.96545 -0.00076 0.00000 -0.00128 -0.00133 1.96412 A8 1.86048 -0.00018 0.00000 0.01731 0.01692 1.87740 A9 2.00127 -0.00039 0.00000 -0.03021 -0.02978 1.97149 A10 1.82006 0.00175 0.00000 0.01245 0.01245 1.83251 A11 1.95004 -0.00025 0.00000 0.00047 -0.00030 1.94975 A12 1.85054 0.00013 0.00000 0.00753 0.00763 1.85818 A13 2.07262 -0.00239 0.00000 -0.00084 -0.00088 2.07174 A14 2.03436 0.00082 0.00000 -0.00430 -0.00443 2.02993 A15 2.11017 0.00144 0.00000 -0.00456 -0.00475 2.10542 A16 2.06987 -0.00056 0.00000 0.00141 0.00151 2.07138 A17 2.10100 0.00000 0.00000 -0.00067 -0.00073 2.10027 A18 2.08186 0.00057 0.00000 0.00105 0.00100 2.08286 A19 2.09121 -0.00114 0.00000 -0.00106 -0.00110 2.09011 A20 2.07397 0.00220 0.00000 -0.00013 -0.00005 2.07392 A21 2.08938 -0.00110 0.00000 0.00163 0.00159 2.09097 A22 2.01675 0.00006 0.00000 0.05327 0.05366 2.07042 A23 1.56882 -0.00143 0.00000 0.04202 0.04182 1.61064 A24 1.57025 -0.00038 0.00000 0.04748 0.04740 1.61765 A25 2.09025 0.00230 0.00000 0.00437 0.00427 2.09452 A26 2.01886 -0.00081 0.00000 0.00303 0.00282 2.02169 A27 2.08253 -0.00119 0.00000 0.00597 0.00576 2.08829 A28 2.22805 -0.00204 0.00000 -0.00226 -0.00253 2.22552 A29 2.05559 0.00252 0.00000 0.00958 0.00937 2.06496 A30 1.87731 -0.00060 0.00000 0.00630 0.00638 1.88369 A31 2.20066 0.00225 0.00000 -0.00071 -0.00151 2.19915 A32 1.89039 0.00036 0.00000 -0.00527 -0.00541 1.88498 A33 2.13038 -0.00339 0.00000 -0.01310 -0.01369 2.11669 A34 1.86319 -0.00013 0.00000 -0.00195 -0.00197 1.86123 A35 2.28965 -0.00032 0.00000 0.00245 0.00246 2.29211 A36 2.12994 0.00048 0.00000 -0.00038 -0.00038 2.12955 A37 1.45938 -0.00243 0.00000 0.01241 0.01266 1.47203 A38 0.85915 0.00103 0.00000 0.01161 0.01176 0.87091 A39 1.87278 -0.00327 0.00000 -0.00091 -0.00089 1.87189 A40 2.26478 0.00622 0.00000 0.00534 0.00508 2.26986 A41 2.14555 -0.00295 0.00000 -0.00446 -0.00422 2.14133 A42 1.91362 0.00367 0.00000 0.00172 0.00175 1.91537 A43 0.64132 -0.00075 0.00000 -0.00037 -0.00010 0.64123 A44 1.23006 -0.00073 0.00000 0.00426 0.00390 1.23396 D1 2.07059 -0.00157 0.00000 -0.02049 -0.02009 2.05050 D2 -2.22701 0.00004 0.00000 0.00391 0.00429 -2.22272 D3 -0.18507 -0.00015 0.00000 0.00762 0.00775 -0.17731 D4 -2.18484 -0.00121 0.00000 -0.01523 -0.01515 -2.19999 D5 -0.19925 0.00040 0.00000 0.00917 0.00923 -0.19002 D6 1.84269 0.00021 0.00000 0.01287 0.01269 1.85538 D7 -0.16046 -0.00047 0.00000 -0.00074 -0.00064 -0.16109 D8 1.82513 0.00113 0.00000 0.02365 0.02375 1.84888 D9 -2.41612 0.00095 0.00000 0.02736 0.02721 -2.38891 D10 -0.77548 -0.00129 0.00000 0.01402 0.01337 -0.76211 D11 -0.54191 0.00029 0.00000 0.02505 0.02481 -0.51710 D12 -2.83038 -0.00140 0.00000 0.00963 0.00937 -2.82101 D13 -2.59680 0.00018 0.00000 0.02066 0.02081 -2.57600 D14 1.46365 -0.00288 0.00000 -0.00475 -0.00498 1.45867 D15 1.69722 -0.00130 0.00000 0.00628 0.00646 1.70368 D16 -0.46647 -0.00105 0.00000 0.00631 0.00635 -0.46011 D17 3.12442 -0.00138 0.00000 -0.02601 -0.02597 3.09846 D18 -2.72448 0.00021 0.00000 0.04006 0.03998 -2.68450 D19 0.86641 -0.00013 0.00000 0.00774 0.00766 0.87407 D20 1.57805 -0.00091 0.00000 0.02221 0.02220 1.60025 D21 -1.11424 -0.00125 0.00000 -0.01011 -0.01012 -1.12436 D22 0.70906 -0.00139 0.00000 -0.00321 -0.00339 0.70567 D23 -2.81101 -0.00141 0.00000 -0.03079 -0.03098 -2.84198 D24 -1.30106 -0.00183 0.00000 -0.03030 -0.03020 -1.33126 D25 1.46206 -0.00185 0.00000 -0.05789 -0.05779 1.40427 D26 2.99089 -0.00283 0.00000 -0.04617 -0.04596 2.94493 D27 -0.52917 -0.00285 0.00000 -0.07376 -0.07355 -0.60272 D28 1.66063 0.00182 0.00000 -0.00528 -0.00421 1.65642 D29 -0.60266 0.00349 0.00000 0.02326 0.02375 -0.57891 D30 -2.57494 0.00147 0.00000 0.00418 0.00487 -2.57007 D31 -0.62308 -0.00030 0.00000 -0.00306 -0.00300 -0.62608 D32 2.78295 -0.00043 0.00000 -0.01087 -0.01084 2.77211 D33 2.91393 -0.00009 0.00000 0.02565 0.02570 2.93963 D34 0.03678 -0.00021 0.00000 0.01784 0.01786 0.05463 D35 -2.94372 0.00090 0.00000 0.00865 0.00863 -2.93509 D36 -0.05752 0.00059 0.00000 0.01082 0.01083 -0.04669 D37 -0.06361 0.00094 0.00000 0.01611 0.01612 -0.04749 D38 2.82259 0.00063 0.00000 0.01828 0.01833 2.84091 D39 0.62170 0.00073 0.00000 -0.01289 -0.01295 0.60875 D40 -2.98551 0.00122 0.00000 0.01984 0.01984 -2.96567 D41 -2.77501 0.00041 0.00000 -0.01112 -0.01114 -2.78616 D42 -0.09904 0.00090 0.00000 0.02161 0.02164 -0.07740 D43 -1.17563 -0.00126 0.00000 -0.03701 -0.03690 -1.21253 D44 -0.75278 0.00190 0.00000 -0.00410 -0.00362 -0.75640 D45 -0.81207 -0.00033 0.00000 0.02632 0.02620 -0.78587 D46 -2.89688 0.00251 0.00000 0.04786 0.04747 -2.84940 D47 0.90764 0.00027 0.00000 -0.02502 -0.02611 0.88153 D48 0.09964 -0.00246 0.00000 -0.08221 -0.08226 0.01737 D49 -2.67424 0.00058 0.00000 -0.02473 -0.02464 -2.69887 D50 2.70900 -0.00182 0.00000 -0.05148 -0.05164 2.65736 D51 -0.06487 0.00122 0.00000 0.00600 0.00599 -0.05888 D52 2.78082 -0.00170 0.00000 0.02122 0.02131 2.80213 D53 -0.39160 -0.00047 0.00000 0.02577 0.02584 -0.36576 D54 0.11054 -0.00077 0.00000 -0.00191 -0.00193 0.10861 D55 -3.06188 0.00046 0.00000 0.00264 0.00261 -3.05928 D56 -0.76595 -0.00271 0.00000 -0.02912 -0.02908 -0.79504 D57 -0.00352 -0.00131 0.00000 -0.00821 -0.00815 -0.01167 D58 -3.13177 -0.00045 0.00000 -0.00564 -0.00550 -3.13727 D59 2.72552 -0.00120 0.00000 0.02252 0.02230 2.74783 D60 -2.79523 0.00020 0.00000 0.04343 0.04323 -2.75199 D61 0.35971 0.00106 0.00000 0.04600 0.04589 0.40560 D62 -0.11387 -0.00040 0.00000 -0.00312 -0.00310 -0.11697 D63 3.05509 -0.00148 0.00000 -0.00722 -0.00717 3.04791 D64 1.21023 0.00161 0.00000 0.03528 0.03523 1.24546 D65 0.07555 0.00094 0.00000 0.00681 0.00678 0.08234 D66 -3.07825 0.00024 0.00000 0.00454 0.00445 -3.07381 D67 1.65270 -0.00188 0.00000 -0.02946 -0.02956 1.62314 D68 -1.47372 -0.00092 0.00000 -0.02657 -0.02658 -1.50030 Item Value Threshold Converged? Maximum Force 0.019852 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.137160 0.001800 NO RMS Displacement 0.029780 0.001200 NO Predicted change in Energy=-1.894741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283596 -1.433121 0.664547 2 6 0 -2.619979 -0.833920 -0.610606 3 6 0 -2.872359 0.656280 -0.752280 4 6 0 -2.818913 1.442393 0.369016 5 6 0 -3.284194 0.919665 1.576114 6 1 0 -2.700017 1.077562 -1.724157 7 1 0 -1.544680 -0.926905 -0.494832 8 1 0 -2.878330 -1.370257 -1.511491 9 1 0 -4.030502 -2.175685 0.434920 10 1 0 -2.518524 -1.952840 1.232563 11 1 0 -2.653206 2.499298 0.282700 12 1 0 -3.429691 1.569915 2.417161 13 6 0 -3.836991 -0.359258 1.585748 14 1 0 -4.344671 -0.712234 2.464336 15 6 0 -5.601423 0.214162 0.328340 16 1 0 -6.012684 0.793455 1.120120 17 6 0 -5.123029 0.664981 -0.874337 18 1 0 -5.080039 1.678394 -1.188736 19 6 0 -6.108052 -1.167507 0.129805 20 6 0 -5.233563 -0.438295 -1.852637 21 8 0 -5.770894 -1.534299 -1.180518 22 8 0 -6.670306 -1.910821 0.867263 23 8 0 -4.931491 -0.474923 -3.000146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557384 0.000000 3 C 2.557756 1.518046 0.000000 4 C 2.927772 2.486128 1.370450 0.000000 5 C 2.523204 2.880623 2.379160 1.395284 0.000000 6 H 3.514257 2.213632 1.073184 2.128053 3.355293 7 H 2.150405 1.085503 2.082183 2.825504 3.274836 8 H 2.214347 1.079813 2.164091 3.383908 3.865459 9 H 1.077960 2.209759 3.281885 3.816120 3.382379 10 H 1.085396 2.158599 3.297319 3.516185 2.992585 11 H 4.000890 3.451006 2.125071 1.073293 2.136892 12 H 3.480118 3.949864 3.345251 2.141077 1.073011 13 C 1.519223 2.555463 2.725474 2.400596 1.393313 14 H 2.210158 3.527696 3.793040 3.370566 2.139309 15 C 2.863372 3.296832 2.968333 3.041802 2.724743 16 H 3.551494 4.141764 3.658736 3.344466 2.769209 17 C 3.186489 2.929423 2.253994 2.731162 3.074230 18 H 4.042697 3.563405 2.471652 2.755899 3.383065 19 C 2.886876 3.581360 3.817589 4.205619 3.797666 20 C 3.335906 2.920613 2.825626 3.781965 4.171382 21 O 3.098573 3.277742 3.658351 4.469444 4.450239 22 O 3.426237 4.443981 4.861825 5.130840 4.469886 23 O 4.130821 3.343930 3.251545 4.414786 5.059706 6 7 8 9 10 6 H 0.000000 7 H 2.619910 0.000000 8 H 2.463502 1.734583 0.000000 9 H 4.124976 2.933121 2.400985 0.000000 10 H 4.237744 2.232669 2.828196 1.723940 0.000000 11 H 2.459878 3.684054 4.271213 4.876021 4.554329 12 H 4.233834 4.274000 4.937906 4.280160 3.826657 13 C 3.783204 3.147336 3.396179 2.158995 2.098237 14 H 4.842699 4.079547 4.288397 2.521690 2.528079 15 C 3.657371 4.293810 3.648369 2.861909 3.875279 16 H 4.375431 5.052798 4.629385 3.635154 4.445665 17 C 2.600655 3.934807 3.096261 3.313179 4.251525 18 H 2.512406 4.446105 3.774383 4.311811 5.060624 19 C 4.482434 4.612203 3.628507 2.329320 3.836344 20 C 2.955196 3.961089 2.555788 3.114289 4.379925 21 O 4.067880 4.324346 2.916055 2.459671 4.071369 22 O 5.604382 5.394019 4.508854 2.688056 4.168034 23 O 3.002971 4.236906 2.689459 3.937519 5.091412 11 12 13 14 15 11 H 0.000000 12 H 2.454100 0.000000 13 C 3.357175 2.139824 0.000000 14 H 4.234918 2.459190 1.074360 0.000000 15 C 3.730404 3.304188 2.241228 2.645773 0.000000 16 H 3.859698 2.992835 2.505833 2.618451 1.063782 17 C 3.286865 3.810546 2.958881 3.694496 1.370595 18 H 2.954408 3.967104 3.659912 4.427280 2.171943 19 C 5.040317 4.460840 2.816159 2.960882 1.484958 20 C 4.455037 5.051538 3.712028 4.416042 2.306010 21 O 5.303855 5.297232 3.573923 3.999358 2.315705 22 O 5.993994 5.001929 3.309267 3.065263 2.438956 23 O 4.981330 5.981971 4.716114 5.501021 3.464457 16 17 18 19 20 16 H 0.000000 17 C 2.187659 0.000000 18 H 2.642681 1.061933 0.000000 19 C 2.198907 2.310105 3.300684 0.000000 20 C 3.310819 1.478684 2.223669 2.286167 0.000000 21 O 3.281743 2.313073 3.286144 1.401841 1.393446 22 O 2.794551 3.473038 4.431540 1.188482 3.410340 23 O 4.444587 2.419737 2.817808 3.414756 1.187167 21 22 23 21 O 0.000000 22 O 2.268065 0.000000 23 O 2.266698 4.476844 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 0.796729 -0.718164 -1.472719 2 6 0 1.063704 0.814573 -1.402811 3 6 0 1.482692 1.269528 -0.016474 4 6 0 2.346581 0.483935 0.700933 5 6 0 2.242548 -0.902785 0.586912 6 1 0 1.407118 2.321503 0.181928 7 1 0 1.917504 1.027739 -2.038345 8 1 0 0.242999 1.402927 -1.785275 9 1 0 -0.224719 -0.951321 -1.726253 10 1 0 1.399511 -1.131035 -2.275388 11 1 0 2.921467 0.903904 1.504108 12 1 0 2.771686 -1.534779 1.273898 13 6 0 1.229773 -1.437516 -0.206606 14 1 0 1.033235 -2.493345 -0.177499 15 6 0 -0.422505 -0.703806 1.118064 16 1 0 -0.155608 -1.395405 1.881011 17 6 0 -0.338954 0.663451 1.164528 18 1 0 0.024865 1.239276 1.979244 19 6 0 -1.531809 -1.062969 0.198529 20 6 0 -1.332633 1.214420 0.218198 21 8 0 -1.975563 0.133493 -0.381745 22 8 0 -2.007147 -2.114805 -0.084638 23 8 0 -1.586640 2.342128 -0.052211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070870 0.9042511 0.6891198 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2288696772 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.011935 -0.000962 0.006982 Ang= -1.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601972010 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0019 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 0.001623867 -0.001859833 0.003027525 2 6 0.003174594 0.001265889 0.001852738 3 6 -0.003869382 -0.000927119 -0.003018143 4 6 -0.002475538 0.000336979 0.002952774 5 6 -0.005289000 -0.015645662 -0.000543892 6 1 0.001909141 0.000495032 0.000267127 7 1 0.000057901 -0.000854506 -0.001499311 8 1 -0.002967356 0.000055188 0.000980072 9 1 0.001478220 0.000155986 -0.001453016 10 1 0.000291478 0.000448519 -0.000470285 11 1 0.000923080 -0.000148126 0.000086257 12 1 -0.000327318 -0.000245148 -0.000144326 13 6 0.005531268 0.016596499 -0.002808036 14 1 -0.000907167 0.000554880 -0.000643306 15 6 -0.003981032 -0.006357962 0.007098769 16 1 0.000148209 0.001897876 -0.001368348 17 6 0.006466561 0.000935305 0.003077034 18 1 -0.001143330 -0.000113990 -0.002869592 19 6 0.002432840 0.001938456 -0.004064046 20 6 -0.002801477 0.003630761 0.003688619 21 8 -0.000078620 0.002516786 0.002944044 22 8 -0.002158578 -0.001930704 0.002525411 23 8 0.001961638 -0.002745105 -0.009618067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016596499 RMS 0.003900535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016253404 RMS 0.002048484 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.31090 -0.00037 0.00605 0.01169 0.01513 Eigenvalues --- 0.02194 0.02354 0.02825 0.03089 0.03662 Eigenvalues --- 0.04152 0.04243 0.04474 0.04570 0.04860 Eigenvalues --- 0.05412 0.05604 0.05770 0.06867 0.07225 Eigenvalues --- 0.07408 0.07756 0.09196 0.09373 0.09701 Eigenvalues --- 0.10916 0.11654 0.11821 0.12173 0.12596 Eigenvalues --- 0.15058 0.16250 0.17716 0.19035 0.19668 Eigenvalues --- 0.20439 0.22434 0.22866 0.24323 0.25802 Eigenvalues --- 0.27742 0.29800 0.31330 0.33932 0.34705 Eigenvalues --- 0.34903 0.37838 0.39623 0.40206 0.40597 Eigenvalues --- 0.40654 0.40697 0.40745 0.40889 0.41062 Eigenvalues --- 0.42686 0.43310 0.45836 0.53944 0.63385 Eigenvalues --- 0.66360 0.73255 0.84675 Eigenvectors required to have negative eigenvalues: D45 D59 D64 D50 R15 1 0.28350 0.26066 -0.20273 -0.19775 -0.19494 A44 A23 R19 R8 D31 1 -0.19121 -0.18091 0.17380 0.17248 -0.17182 RFO step: Lambda0=2.403597520D-05 Lambda=-3.21999017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02966267 RMS(Int)= 0.00135229 Iteration 2 RMS(Cart)= 0.00165442 RMS(Int)= 0.00024977 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00024977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94303 -0.00097 0.00000 0.00340 0.00363 2.94665 R2 2.03705 -0.00077 0.00000 0.00273 0.00235 2.03940 R3 2.05110 -0.00026 0.00000 -0.00017 -0.00017 2.05093 R4 2.87091 0.00042 0.00000 -0.00234 -0.00231 2.86861 R5 2.86869 -0.00047 0.00000 -0.00198 -0.00202 2.86667 R6 2.05130 -0.00003 0.00000 -0.00012 -0.00012 2.05118 R7 2.04055 -0.00038 0.00000 -0.00270 -0.00219 2.03836 R8 2.58978 0.00088 0.00000 0.00152 0.00153 2.59131 R9 2.02802 0.00026 0.00000 0.00033 0.00033 2.02836 R10 2.63670 -0.00112 0.00000 0.00067 0.00068 2.63738 R11 2.02823 -0.00001 0.00000 -0.00010 -0.00010 2.02813 R12 2.02770 -0.00022 0.00000 -0.00011 -0.00011 2.02759 R13 2.63298 -0.01625 0.00000 -0.02778 -0.02779 2.60519 R14 5.08234 -0.00066 0.00000 0.04365 0.04433 5.12667 R15 5.88515 -0.00295 0.00000 0.16748 0.16749 6.05264 R16 7.44083 0.00171 0.00000 0.21995 0.21933 7.66016 R17 2.03025 -0.00028 0.00000 -0.00047 -0.00047 2.02977 R18 2.01026 -0.00004 0.00000 -0.00053 -0.00053 2.00972 R19 2.59005 0.00616 0.00000 0.00464 0.00462 2.59467 R20 2.80616 -0.00155 0.00000 -0.00562 -0.00565 2.80051 R21 2.00676 0.00069 0.00000 0.00144 0.00144 2.00821 R22 2.79431 0.00187 0.00000 0.00262 0.00264 2.79695 R23 2.64910 -0.00080 0.00000 -0.00331 -0.00331 2.64578 R24 2.24591 0.00380 0.00000 0.00449 0.00449 2.25040 R25 2.63323 0.00063 0.00000 0.00098 0.00102 2.63425 R26 2.24342 0.00832 0.00000 0.00414 0.00424 2.24766 A1 1.96694 0.00025 0.00000 -0.00540 -0.00526 1.96169 A2 1.88847 -0.00020 0.00000 0.00060 0.00091 1.88939 A3 1.96030 -0.00074 0.00000 0.00250 0.00197 1.96227 A4 1.84422 0.00032 0.00000 0.00657 0.00633 1.85055 A5 1.94303 -0.00055 0.00000 0.00109 0.00135 1.94438 A6 1.85240 0.00105 0.00000 -0.00510 -0.00502 1.84738 A7 1.96412 -0.00088 0.00000 0.00016 -0.00044 1.96369 A8 1.87740 -0.00032 0.00000 0.00238 0.00230 1.87970 A9 1.97149 0.00033 0.00000 -0.00174 -0.00086 1.97063 A10 1.83251 0.00154 0.00000 0.01226 0.01245 1.84495 A11 1.94975 -0.00053 0.00000 -0.00899 -0.00943 1.94031 A12 1.85818 0.00002 0.00000 -0.00258 -0.00261 1.85557 A13 2.07174 -0.00195 0.00000 0.00612 0.00591 2.07765 A14 2.02993 0.00078 0.00000 -0.00371 -0.00353 2.02640 A15 2.10542 0.00101 0.00000 -0.00330 -0.00326 2.10216 A16 2.07138 -0.00044 0.00000 0.00134 0.00125 2.07263 A17 2.10027 0.00010 0.00000 -0.00005 -0.00003 2.10024 A18 2.08286 0.00033 0.00000 0.00022 0.00030 2.08317 A19 2.09011 -0.00090 0.00000 -0.00082 -0.00076 2.08935 A20 2.07392 0.00195 0.00000 0.00237 0.00227 2.07619 A21 2.09097 -0.00107 0.00000 -0.00046 -0.00040 2.09058 A22 2.07042 -0.00092 0.00000 0.04563 0.04499 2.11541 A23 1.61064 -0.00215 0.00000 -0.03226 -0.03240 1.57825 A24 1.61765 -0.00108 0.00000 -0.02458 -0.02504 1.59261 A25 2.09452 0.00169 0.00000 0.00023 0.00002 2.09453 A26 2.02169 -0.00054 0.00000 0.00187 0.00197 2.02365 A27 2.08829 -0.00118 0.00000 0.00237 0.00241 2.09071 A28 2.22552 -0.00163 0.00000 -0.00086 -0.00084 2.22468 A29 2.06496 0.00203 0.00000 0.00550 0.00556 2.07052 A30 1.88369 -0.00075 0.00000 0.00103 0.00087 1.88455 A31 2.19915 0.00185 0.00000 -0.00605 -0.00624 2.19291 A32 1.88498 0.00017 0.00000 0.00037 0.00006 1.88504 A33 2.11669 -0.00256 0.00000 -0.00898 -0.00917 2.10751 A34 1.86123 -0.00007 0.00000 0.00069 0.00057 1.86179 A35 2.29211 -0.00044 0.00000 -0.00126 -0.00121 2.29090 A36 2.12955 0.00053 0.00000 0.00076 0.00081 2.13036 A37 1.47203 -0.00233 0.00000 -0.02341 -0.02340 1.44864 A38 0.87091 0.00047 0.00000 -0.01145 -0.01123 0.85968 A39 1.87189 -0.00253 0.00000 -0.00475 -0.00497 1.86691 A40 2.26986 0.00449 0.00000 0.01003 0.01009 2.27995 A41 2.14133 -0.00197 0.00000 -0.00508 -0.00501 2.13632 A42 1.91537 0.00315 0.00000 0.00371 0.00365 1.91902 A43 0.64123 -0.00034 0.00000 -0.03508 -0.03438 0.60685 A44 1.23396 -0.00108 0.00000 -0.05760 -0.05722 1.17674 D1 2.05050 -0.00142 0.00000 0.05996 0.06010 2.11060 D2 -2.22272 -0.00023 0.00000 0.07635 0.07639 -2.14632 D3 -0.17731 -0.00022 0.00000 0.07371 0.07416 -0.10315 D4 -2.19999 -0.00101 0.00000 0.06529 0.06541 -2.13458 D5 -0.19002 0.00018 0.00000 0.08168 0.08170 -0.10832 D6 1.85538 0.00019 0.00000 0.07904 0.07947 1.93485 D7 -0.16109 -0.00027 0.00000 0.06086 0.06097 -0.10013 D8 1.84888 0.00092 0.00000 0.07725 0.07726 1.92613 D9 -2.38891 0.00093 0.00000 0.07461 0.07502 -2.31389 D10 -0.76211 -0.00112 0.00000 -0.00444 -0.00404 -0.76615 D11 -0.51710 -0.00006 0.00000 -0.01894 -0.01824 -0.53534 D12 -2.82101 -0.00122 0.00000 -0.00635 -0.00623 -2.82723 D13 -2.57600 -0.00016 0.00000 -0.02084 -0.02043 -2.59642 D14 1.45867 -0.00237 0.00000 -0.00454 -0.00451 1.45416 D15 1.70368 -0.00131 0.00000 -0.01903 -0.01872 1.68497 D16 -0.46011 -0.00111 0.00000 -0.04358 -0.04367 -0.50378 D17 3.09846 -0.00072 0.00000 -0.05539 -0.05547 3.04298 D18 -2.68450 -0.00041 0.00000 -0.03920 -0.03927 -2.72377 D19 0.87407 -0.00002 0.00000 -0.05101 -0.05107 0.82299 D20 1.60025 -0.00110 0.00000 -0.04465 -0.04460 1.55565 D21 -1.12436 -0.00072 0.00000 -0.05645 -0.05640 -1.18077 D22 0.70567 -0.00105 0.00000 -0.04990 -0.05005 0.65563 D23 -2.84198 -0.00119 0.00000 -0.05299 -0.05311 -2.89509 D24 -1.33126 -0.00114 0.00000 -0.06018 -0.06011 -1.39137 D25 1.40427 -0.00128 0.00000 -0.06327 -0.06318 1.34110 D26 2.94493 -0.00178 0.00000 -0.05973 -0.05944 2.88549 D27 -0.60272 -0.00191 0.00000 -0.06282 -0.06250 -0.66522 D28 1.65642 0.00123 0.00000 0.03235 0.03233 1.68875 D29 -0.57891 0.00261 0.00000 0.04124 0.04155 -0.53736 D30 -2.57007 0.00104 0.00000 0.03265 0.03299 -2.53707 D31 -0.62608 -0.00048 0.00000 0.00316 0.00343 -0.62265 D32 2.77211 -0.00045 0.00000 -0.00353 -0.00339 2.76873 D33 2.93963 -0.00024 0.00000 0.00635 0.00656 2.94619 D34 0.05463 -0.00021 0.00000 -0.00035 -0.00025 0.05438 D35 -2.93509 0.00067 0.00000 0.01530 0.01525 -2.91984 D36 -0.04669 0.00039 0.00000 0.02006 0.02014 -0.02655 D37 -0.04749 0.00061 0.00000 0.02189 0.02195 -0.02554 D38 2.84091 0.00034 0.00000 0.02665 0.02684 2.86775 D39 0.60875 0.00086 0.00000 -0.00008 -0.00022 0.60853 D40 -2.96567 0.00064 0.00000 0.01203 0.01190 -2.95377 D41 -2.78616 0.00061 0.00000 0.00463 0.00462 -2.78154 D42 -0.07740 0.00039 0.00000 0.01674 0.01674 -0.06066 D43 -1.21253 0.00006 0.00000 -0.04274 -0.04365 -1.25618 D44 -0.75640 0.00241 0.00000 -0.03816 -0.03824 -0.79464 D45 -0.78587 0.00086 0.00000 0.01327 0.01361 -0.77226 D46 -2.84940 0.00238 0.00000 -0.01005 -0.01012 -2.85952 D47 0.88153 0.00079 0.00000 0.02079 0.02021 0.90174 D48 0.01737 -0.00128 0.00000 -0.01364 -0.01361 0.00376 D49 -2.69887 0.00075 0.00000 0.02410 0.02415 -2.67472 D50 2.65736 -0.00136 0.00000 0.00017 0.00018 2.65754 D51 -0.05888 0.00067 0.00000 0.03791 0.03794 -0.02094 D52 2.80213 -0.00148 0.00000 -0.01380 -0.01375 2.78837 D53 -0.36576 -0.00077 0.00000 -0.00502 -0.00501 -0.37077 D54 0.10861 -0.00029 0.00000 -0.02417 -0.02415 0.08446 D55 -3.05928 0.00042 0.00000 -0.01538 -0.01541 -3.07468 D56 -0.79504 -0.00128 0.00000 -0.01510 -0.01504 -0.81008 D57 -0.01167 -0.00086 0.00000 -0.03864 -0.03858 -0.05025 D58 -3.13727 0.00008 0.00000 -0.05273 -0.05277 3.09314 D59 2.74783 -0.00061 0.00000 0.01980 0.01982 2.76764 D60 -2.75199 -0.00019 0.00000 -0.00374 -0.00372 -2.75572 D61 0.40560 0.00075 0.00000 -0.01783 -0.01792 0.38768 D62 -0.11697 -0.00059 0.00000 -0.00092 -0.00096 -0.11793 D63 3.04791 -0.00120 0.00000 -0.00866 -0.00868 3.03923 D64 1.24546 0.00035 0.00000 -0.01449 -0.01458 1.23088 D65 0.08234 0.00081 0.00000 0.02329 0.02333 0.10566 D66 -3.07381 0.00003 0.00000 0.03628 0.03625 -3.03755 D67 1.62314 -0.00214 0.00000 0.02458 0.02477 1.64790 D68 -1.50030 -0.00108 0.00000 0.00856 0.00866 -1.49165 Item Value Threshold Converged? Maximum Force 0.016253 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.134060 0.001800 NO RMS Displacement 0.030154 0.001200 NO Predicted change in Energy=-1.442848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267451 -1.427246 0.689780 2 6 0 -2.636374 -0.843622 -0.611200 3 6 0 -2.861807 0.650403 -0.746441 4 6 0 -2.811860 1.435488 0.376726 5 6 0 -3.298413 0.919445 1.578717 6 1 0 -2.665624 1.071971 -1.713858 7 1 0 -1.560883 -0.973576 -0.543306 8 1 0 -2.949272 -1.366937 -1.500990 9 1 0 -3.995763 -2.196644 0.484175 10 1 0 -2.480613 -1.905291 1.264454 11 1 0 -2.625146 2.489096 0.293730 12 1 0 -3.458222 1.575014 2.412938 13 6 0 -3.840930 -0.347879 1.590013 14 1 0 -4.373281 -0.692741 2.456838 15 6 0 -5.600602 0.207244 0.322915 16 1 0 -6.019153 0.781473 1.114185 17 6 0 -5.111653 0.667259 -0.874811 18 1 0 -5.080696 1.684266 -1.181507 19 6 0 -6.085420 -1.177998 0.117297 20 6 0 -5.243444 -0.419811 -1.870577 21 8 0 -5.755830 -1.527907 -1.197687 22 8 0 -6.636161 -1.934707 0.853655 23 8 0 -4.988532 -0.441260 -3.032153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559303 0.000000 3 C 2.558105 1.516977 0.000000 4 C 2.915615 2.490208 1.371261 0.000000 5 C 2.509607 2.888328 2.381043 1.395642 0.000000 6 H 3.519340 2.210476 1.073361 2.126987 3.356299 7 H 2.153762 1.085439 2.090688 2.866181 3.332495 8 H 2.214576 1.078652 2.155610 3.376135 3.851498 9 H 1.079205 2.208722 3.302415 3.821721 3.375549 10 H 1.085307 2.160898 3.274229 3.472548 2.957481 11 H 3.988376 3.453409 2.125737 1.073238 2.137355 12 H 3.466877 3.958616 3.345488 2.140890 1.072956 13 C 1.518002 2.557744 2.722915 2.389864 1.378610 14 H 2.210171 3.528806 3.788085 3.360694 2.127342 15 C 2.872236 3.280783 2.973367 3.047714 2.717415 16 H 3.553931 4.130506 3.667144 3.355341 2.763559 17 C 3.199371 2.911917 2.253569 2.728657 3.061248 18 H 4.058458 3.562328 2.486287 2.763620 3.373474 19 C 2.886314 3.540965 3.805361 4.196881 3.781855 20 C 3.387462 2.926168 2.842751 3.795406 4.180237 21 O 3.124851 3.247033 3.650209 4.464017 4.442618 22 O 3.410657 4.397109 4.846530 5.119664 4.451119 23 O 4.217472 3.399347 3.307441 4.458760 5.095895 6 7 8 9 10 6 H 0.000000 7 H 2.602865 0.000000 8 H 2.464557 1.731910 0.000000 9 H 4.157458 2.912087 2.392579 0.000000 10 H 4.215289 2.232038 2.856072 1.728988 0.000000 11 H 2.457701 3.717982 4.265568 4.885797 4.502647 12 H 4.232223 4.339884 4.922696 4.270185 3.793054 13 C 3.783237 3.184519 3.374586 2.159810 2.093319 14 H 4.839939 4.121810 4.259900 2.509112 2.544455 15 C 3.675635 4.296976 3.582489 2.894856 3.883765 16 H 4.396405 5.069876 4.569352 3.655161 4.445509 17 C 2.617413 3.925583 3.034130 3.360654 4.256388 18 H 2.547719 4.456513 3.735623 4.360395 5.062418 19 C 4.484472 4.577075 3.534116 2.353488 3.852215 20 C 2.982470 3.953423 2.509356 3.202920 4.434896 21 O 4.071262 4.281714 2.827486 2.524620 4.114803 22 O 5.603338 5.351048 4.411334 2.678960 4.175907 23 O 3.069799 4.269250 2.712918 4.053582 5.185931 11 12 13 14 15 11 H 0.000000 12 H 2.453692 0.000000 13 C 3.347673 2.126309 0.000000 14 H 4.226003 2.445807 1.074110 0.000000 15 C 3.749805 3.290711 2.238335 2.621053 0.000000 16 H 3.886953 2.979066 2.499301 2.585521 1.063499 17 C 3.296558 3.790402 2.953066 3.673511 1.373038 18 H 2.975533 3.945173 3.653486 4.403199 2.171447 19 C 5.045018 4.444233 2.809933 2.939447 1.481966 20 C 4.472298 5.051222 3.734689 4.422465 2.309148 21 O 5.306771 5.286183 3.581980 3.995560 2.312375 22 O 5.997649 4.984857 3.297508 3.038635 2.437627 23 O 5.023353 6.004683 4.763416 5.529087 3.471551 16 17 18 19 20 16 H 0.000000 17 C 2.189225 0.000000 18 H 2.639307 1.062697 0.000000 19 C 2.199478 2.310297 3.299837 0.000000 20 C 3.309624 1.480081 2.220010 2.288102 0.000000 21 O 3.278311 2.310404 3.282396 1.400088 1.393986 22 O 2.797536 3.475909 4.433771 1.190860 3.414090 23 O 4.444026 2.428600 2.819795 3.415403 1.189411 21 22 23 21 O 0.000000 22 O 2.269024 0.000000 23 O 2.266013 4.477116 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 0.852315 -0.738821 -1.458027 2 6 0 1.017853 0.811183 -1.419174 3 6 0 1.443188 1.315794 -0.053276 4 6 0 2.332620 0.575587 0.682496 5 6 0 2.264901 -0.816767 0.614810 6 1 0 1.348644 2.372390 0.110340 7 1 0 1.826241 1.073734 -2.094269 8 1 0 0.144548 1.335732 -1.773681 9 1 0 -0.146012 -1.038860 -1.737317 10 1 0 1.509527 -1.131719 -2.227180 11 1 0 2.906661 1.037111 1.463081 12 1 0 2.804614 -1.410678 1.327000 13 6 0 1.287774 -1.400464 -0.163062 14 1 0 1.110041 -2.457410 -0.092419 15 6 0 -0.401310 -0.696277 1.125837 16 1 0 -0.117829 -1.364379 1.903211 17 6 0 -0.354609 0.675826 1.145448 18 1 0 -0.017991 1.272473 1.957868 19 6 0 -1.482982 -1.103904 0.198449 20 6 0 -1.384152 1.182032 0.210335 21 8 0 -1.970978 0.069118 -0.389877 22 8 0 -1.915687 -2.177930 -0.079728 23 8 0 -1.716090 2.294621 -0.047853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059820 0.9025366 0.6871568 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9242660121 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.007758 0.000528 -0.018294 Ang= 2.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603066283 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0019 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 0.001176131 -0.001725635 0.001448580 2 6 0.002286876 0.000534878 0.001672867 3 6 -0.003203404 -0.000156402 -0.001259866 4 6 -0.001107487 0.000343084 0.002134845 5 6 -0.000539526 -0.004699678 -0.000293678 6 1 0.001174910 0.000560871 0.000170361 7 1 -0.000103453 0.000127124 -0.001252743 8 1 -0.002390479 -0.001249032 0.000579611 9 1 0.001577168 0.000426945 -0.000727242 10 1 -0.000008949 -0.000106277 -0.000669135 11 1 0.000304611 -0.000119559 -0.000132464 12 1 -0.000072769 0.000301569 -0.000244027 13 6 -0.000674956 0.005632770 -0.001855028 14 1 0.000110015 -0.000178969 -0.000058248 15 6 -0.000456799 -0.005068082 0.004384348 16 1 0.000134959 0.001845742 -0.001141397 17 6 0.003470085 0.002180315 0.002176625 18 1 -0.000417081 -0.000302434 -0.002440430 19 6 -0.000940154 -0.000666717 -0.002526884 20 6 -0.002698911 0.002393083 0.001121045 21 8 0.000258999 0.001077998 0.002798585 22 8 0.000169257 0.000248138 0.000226593 23 8 0.001950958 -0.001399731 -0.004112320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632770 RMS 0.001853371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369996 RMS 0.000966916 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 39 40 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.30567 0.00018 0.00454 0.01130 0.01506 Eigenvalues --- 0.02195 0.02285 0.02825 0.03159 0.03664 Eigenvalues --- 0.04162 0.04204 0.04509 0.04554 0.04801 Eigenvalues --- 0.05436 0.05578 0.05699 0.06877 0.07209 Eigenvalues --- 0.07394 0.07828 0.09142 0.09307 0.09719 Eigenvalues --- 0.10890 0.11517 0.11815 0.12184 0.12566 Eigenvalues --- 0.15034 0.16147 0.17706 0.18945 0.19598 Eigenvalues --- 0.20187 0.22358 0.22876 0.24202 0.25807 Eigenvalues --- 0.27648 0.29621 0.31211 0.33868 0.34590 Eigenvalues --- 0.34850 0.37796 0.39620 0.40204 0.40596 Eigenvalues --- 0.40649 0.40694 0.40744 0.40886 0.41057 Eigenvalues --- 0.42588 0.43296 0.45805 0.53688 0.63352 Eigenvalues --- 0.66360 0.73001 0.84027 Eigenvectors required to have negative eigenvalues: D45 D59 D64 D50 A44 1 0.29389 0.25642 -0.20435 -0.19326 -0.19234 R15 A23 R19 R8 D31 1 -0.18973 -0.17984 0.17552 0.17324 -0.17175 RFO step: Lambda0=5.758404702D-05 Lambda=-9.23089076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02600953 RMS(Int)= 0.00036557 Iteration 2 RMS(Cart)= 0.00040895 RMS(Int)= 0.00012202 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94665 -0.00096 0.00000 -0.00173 -0.00157 2.94509 R2 2.03940 -0.00147 0.00000 -0.00167 -0.00183 2.03757 R3 2.05093 -0.00031 0.00000 -0.00103 -0.00103 2.04991 R4 2.86861 0.00078 0.00000 0.00074 0.00070 2.86931 R5 2.86667 0.00087 0.00000 -0.00103 -0.00103 2.86564 R6 2.05118 -0.00020 0.00000 -0.00066 -0.00066 2.05053 R7 2.03836 0.00032 0.00000 -0.00066 -0.00035 2.03801 R8 2.59131 0.00064 0.00000 0.00206 0.00210 2.59341 R9 2.02836 0.00028 0.00000 0.00107 0.00107 2.02943 R10 2.63738 -0.00123 0.00000 -0.00207 -0.00202 2.63536 R11 2.02813 -0.00005 0.00000 -0.00023 -0.00023 2.02790 R12 2.02759 0.00001 0.00000 -0.00001 -0.00001 2.02758 R13 2.60519 -0.00437 0.00000 -0.00377 -0.00377 2.60142 R14 5.12667 -0.00091 0.00000 -0.03844 -0.03825 5.08842 R15 6.05264 -0.00117 0.00000 0.00569 0.00569 6.05833 R16 7.66016 0.00081 0.00000 -0.01814 -0.01839 7.64177 R17 2.02977 -0.00004 0.00000 0.00008 0.00008 2.02986 R18 2.00972 0.00009 0.00000 0.00049 0.00049 2.01021 R19 2.59467 0.00308 0.00000 0.00646 0.00647 2.60113 R20 2.80051 -0.00006 0.00000 -0.00278 -0.00277 2.79774 R21 2.00821 0.00040 0.00000 0.00155 0.00155 2.00976 R22 2.79695 0.00076 0.00000 -0.00024 -0.00025 2.79670 R23 2.64578 -0.00126 0.00000 -0.01012 -0.01012 2.63566 R24 2.25040 -0.00010 0.00000 -0.00106 -0.00106 2.24934 R25 2.63425 0.00060 0.00000 0.00298 0.00297 2.63722 R26 2.24766 0.00353 0.00000 0.00228 0.00230 2.24996 A1 1.96169 0.00045 0.00000 -0.01550 -0.01547 1.94622 A2 1.88939 -0.00016 0.00000 0.00308 0.00305 1.89244 A3 1.96227 -0.00023 0.00000 0.00267 0.00260 1.96487 A4 1.85055 0.00023 0.00000 0.00499 0.00495 1.85550 A5 1.94438 -0.00099 0.00000 0.00531 0.00534 1.94972 A6 1.84738 0.00078 0.00000 0.00063 0.00066 1.84804 A7 1.96369 -0.00049 0.00000 -0.00026 -0.00054 1.96315 A8 1.87970 0.00019 0.00000 0.01122 0.01112 1.89081 A9 1.97063 -0.00024 0.00000 -0.01218 -0.01184 1.95878 A10 1.84495 0.00070 0.00000 0.00725 0.00730 1.85226 A11 1.94031 0.00005 0.00000 -0.00213 -0.00224 1.93807 A12 1.85557 -0.00010 0.00000 -0.00201 -0.00208 1.85349 A13 2.07765 -0.00053 0.00000 0.00393 0.00384 2.08149 A14 2.02640 0.00043 0.00000 0.00398 0.00403 2.03043 A15 2.10216 -0.00003 0.00000 -0.01068 -0.01066 2.09150 A16 2.07263 -0.00017 0.00000 0.00441 0.00444 2.07706 A17 2.10024 -0.00011 0.00000 -0.00284 -0.00286 2.09738 A18 2.08317 0.00026 0.00000 -0.00066 -0.00066 2.08250 A19 2.08935 -0.00065 0.00000 -0.00336 -0.00335 2.08600 A20 2.07619 0.00052 0.00000 -0.00319 -0.00322 2.07297 A21 2.09058 0.00008 0.00000 0.00452 0.00450 2.09508 A22 2.11541 -0.00094 0.00000 0.04337 0.04355 2.15896 A23 1.57825 -0.00161 0.00000 0.00224 0.00199 1.58024 A24 1.59261 -0.00072 0.00000 0.01474 0.01459 1.60720 A25 2.09453 0.00049 0.00000 -0.00138 -0.00150 2.09303 A26 2.02365 -0.00050 0.00000 -0.00173 -0.00166 2.02199 A27 2.09071 -0.00016 0.00000 0.00511 0.00515 2.09586 A28 2.22468 -0.00180 0.00000 -0.02564 -0.02567 2.19901 A29 2.07052 0.00167 0.00000 0.02655 0.02659 2.09711 A30 1.88455 -0.00025 0.00000 0.00256 0.00253 1.88709 A31 2.19291 0.00215 0.00000 0.02298 0.02278 2.21569 A32 1.88504 -0.00044 0.00000 -0.00330 -0.00338 1.88165 A33 2.10751 -0.00190 0.00000 -0.02823 -0.02813 2.07938 A34 1.86179 0.00001 0.00000 -0.00298 -0.00302 1.85877 A35 2.29090 -0.00039 0.00000 -0.00074 -0.00073 2.29017 A36 2.13036 0.00039 0.00000 0.00359 0.00359 2.13396 A37 1.44864 -0.00093 0.00000 0.00537 0.00529 1.45393 A38 0.85968 -0.00017 0.00000 0.00054 0.00068 0.86036 A39 1.86691 -0.00072 0.00000 -0.00441 -0.00447 1.86245 A40 2.27995 0.00179 0.00000 0.01523 0.01514 2.29509 A41 2.13632 -0.00107 0.00000 -0.01083 -0.01068 2.12563 A42 1.91902 0.00132 0.00000 0.00592 0.00584 1.92487 A43 0.60685 -0.00036 0.00000 -0.01099 -0.01076 0.59609 A44 1.17674 -0.00099 0.00000 -0.01023 -0.01041 1.16633 D1 2.11060 -0.00113 0.00000 0.03297 0.03305 2.14365 D2 -2.14632 -0.00044 0.00000 0.04858 0.04863 -2.09769 D3 -0.10315 -0.00058 0.00000 0.04627 0.04628 -0.05687 D4 -2.13458 -0.00069 0.00000 0.03207 0.03209 -2.10248 D5 -0.10832 0.00000 0.00000 0.04768 0.04767 -0.06064 D6 1.93485 -0.00014 0.00000 0.04536 0.04532 1.98017 D7 -0.10013 0.00003 0.00000 0.03630 0.03633 -0.06379 D8 1.92613 0.00072 0.00000 0.05191 0.05192 1.97805 D9 -2.31389 0.00058 0.00000 0.04960 0.04957 -2.26432 D10 -0.76615 -0.00016 0.00000 -0.01210 -0.01203 -0.77818 D11 -0.53534 0.00024 0.00000 -0.00858 -0.00885 -0.54419 D12 -2.82723 -0.00036 0.00000 -0.01046 -0.01033 -2.83756 D13 -2.59642 0.00004 0.00000 -0.00694 -0.00715 -2.60358 D14 1.45416 -0.00092 0.00000 -0.01665 -0.01662 1.43754 D15 1.68497 -0.00052 0.00000 -0.01313 -0.01344 1.67153 D16 -0.50378 -0.00069 0.00000 -0.02593 -0.02592 -0.52970 D17 3.04298 -0.00021 0.00000 -0.03230 -0.03230 3.01068 D18 -2.72377 -0.00031 0.00000 -0.01150 -0.01149 -2.73527 D19 0.82299 0.00017 0.00000 -0.01787 -0.01788 0.80512 D20 1.55565 -0.00053 0.00000 -0.02037 -0.02039 1.53526 D21 -1.18077 -0.00005 0.00000 -0.02674 -0.02678 -1.20754 D22 0.65563 -0.00012 0.00000 -0.03076 -0.03084 0.62478 D23 -2.89509 -0.00045 0.00000 -0.04032 -0.04042 -2.93552 D24 -1.39137 -0.00051 0.00000 -0.04858 -0.04852 -1.43989 D25 1.34110 -0.00085 0.00000 -0.05813 -0.05810 1.28300 D26 2.88549 -0.00081 0.00000 -0.04920 -0.04904 2.83646 D27 -0.66522 -0.00114 0.00000 -0.05876 -0.05862 -0.72384 D28 1.68875 0.00140 0.00000 -0.00426 -0.00409 1.68466 D29 -0.53736 0.00223 0.00000 0.00777 0.00794 -0.52941 D30 -2.53707 0.00144 0.00000 0.00139 0.00159 -2.53549 D31 -0.62265 -0.00036 0.00000 0.00476 0.00485 -0.61779 D32 2.76873 -0.00031 0.00000 0.00071 0.00075 2.76947 D33 2.94619 -0.00012 0.00000 0.01105 0.01111 2.95731 D34 0.05438 -0.00006 0.00000 0.00700 0.00701 0.06139 D35 -2.91984 0.00027 0.00000 0.01796 0.01788 -2.90196 D36 -0.02655 0.00005 0.00000 0.00944 0.00943 -0.01712 D37 -0.02554 0.00017 0.00000 0.02164 0.02163 -0.00392 D38 2.86775 -0.00005 0.00000 0.01312 0.01318 2.88093 D39 0.60853 0.00066 0.00000 0.00028 0.00019 0.60872 D40 -2.95377 0.00009 0.00000 0.00523 0.00518 -2.94859 D41 -2.78154 0.00033 0.00000 -0.00939 -0.00945 -2.79099 D42 -0.06066 -0.00024 0.00000 -0.00443 -0.00446 -0.06511 D43 -1.25618 -0.00005 0.00000 -0.03108 -0.03138 -1.28756 D44 -0.79464 0.00198 0.00000 0.00902 0.00920 -0.78544 D45 -0.77226 0.00235 0.00000 0.03877 0.03870 -0.73355 D46 -2.85952 0.00232 0.00000 0.05125 0.05121 -2.80831 D47 0.90174 0.00072 0.00000 -0.00040 -0.00091 0.90084 D48 0.00376 -0.00083 0.00000 -0.03214 -0.03225 -0.02849 D49 -2.67472 0.00026 0.00000 -0.00415 -0.00391 -2.67863 D50 2.65754 -0.00108 0.00000 -0.01532 -0.01563 2.64191 D51 -0.02094 0.00001 0.00000 0.01266 0.01271 -0.00823 D52 2.78837 -0.00088 0.00000 -0.00005 0.00000 2.78838 D53 -0.37077 -0.00104 0.00000 -0.00859 -0.00850 -0.37927 D54 0.08446 0.00041 0.00000 0.00110 0.00102 0.08548 D55 -3.07468 0.00025 0.00000 -0.00744 -0.00749 -3.08217 D56 -0.81008 -0.00001 0.00000 -0.02770 -0.02766 -0.83773 D57 -0.05025 -0.00038 0.00000 -0.02180 -0.02170 -0.07195 D58 3.09314 0.00062 0.00000 -0.01708 -0.01688 3.07626 D59 2.76764 -0.00024 0.00000 -0.01708 -0.01732 2.75032 D60 -2.75572 -0.00061 0.00000 -0.01119 -0.01136 -2.76708 D61 0.38768 0.00039 0.00000 -0.00647 -0.00655 0.38113 D62 -0.11793 -0.00079 0.00000 -0.01566 -0.01562 -0.13355 D63 3.03923 -0.00064 0.00000 -0.00805 -0.00801 3.03123 D64 1.23088 0.00001 0.00000 0.03668 0.03667 1.26755 D65 0.10566 0.00075 0.00000 0.02328 0.02328 0.12894 D66 -3.03755 -0.00014 0.00000 0.01907 0.01906 -3.01849 D67 1.64790 -0.00166 0.00000 -0.01586 -0.01579 1.63211 D68 -1.49165 -0.00053 0.00000 -0.01052 -0.01037 -1.50202 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.083820 0.001800 NO RMS Displacement 0.026050 0.001200 NO Predicted change in Energy=-4.583855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248812 -1.428091 0.684403 2 6 0 -2.632448 -0.837054 -0.619287 3 6 0 -2.850207 0.659028 -0.737121 4 6 0 -2.816727 1.433036 0.395664 5 6 0 -3.317921 0.909828 1.587257 6 1 0 -2.629021 1.098944 -1.691516 7 1 0 -1.557808 -0.983482 -0.585659 8 1 0 -2.978381 -1.349519 -1.502919 9 1 0 -3.957726 -2.210878 0.466970 10 1 0 -2.453960 -1.888528 1.261396 11 1 0 -2.625828 2.486573 0.323566 12 1 0 -3.502455 1.565519 2.416257 13 6 0 -3.848818 -0.360284 1.581752 14 1 0 -4.397943 -0.718028 2.432802 15 6 0 -5.598516 0.216246 0.323997 16 1 0 -5.999151 0.825828 1.098257 17 6 0 -5.099019 0.660951 -0.879074 18 1 0 -5.060584 1.666658 -1.222799 19 6 0 -6.093544 -1.166094 0.134365 20 6 0 -5.252652 -0.432167 -1.864844 21 8 0 -5.760038 -1.530862 -1.169858 22 8 0 -6.647230 -1.910156 0.880434 23 8 0 -5.018340 -0.481428 -3.031148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558473 0.000000 3 C 2.556498 1.516431 0.000000 4 C 2.907940 2.493470 1.372375 0.000000 5 C 2.507147 2.896603 2.384196 1.394573 0.000000 6 H 3.523497 2.213091 1.073927 2.122068 3.355696 7 H 2.161071 1.085092 2.095489 2.896106 3.377008 8 H 2.205376 1.078469 2.153401 3.372441 3.843062 9 H 1.078236 2.196295 3.303452 3.819041 3.376863 10 H 1.084764 2.162042 3.262073 3.451648 2.946763 11 H 3.980315 3.454782 2.124930 1.073118 2.135892 12 H 3.467760 3.967845 3.345287 2.137889 1.072951 13 C 1.518372 2.559578 2.722755 2.384955 1.376615 14 H 2.209432 3.527944 3.786843 3.358162 2.128688 15 C 2.890475 3.285846 2.979132 3.037114 2.697776 16 H 3.579915 4.129143 3.648600 3.315141 2.726750 17 C 3.198721 2.897495 2.253288 2.725789 3.052382 18 H 4.061700 3.539582 2.477290 2.776490 3.392061 19 C 2.909242 3.557449 3.822276 4.190618 3.758248 20 C 3.392035 2.929303 2.869531 3.810854 4.178653 21 O 3.123315 3.250587 3.667423 4.460787 4.418436 22 O 3.438031 4.418052 4.861540 5.107317 4.419978 23 O 4.222881 3.411162 3.356188 4.500590 5.114360 6 7 8 9 10 6 H 0.000000 7 H 2.589771 0.000000 8 H 2.480442 1.730138 0.000000 9 H 4.168865 2.893810 2.362524 0.000000 10 H 4.204203 2.243615 2.864784 1.730993 0.000000 11 H 2.446647 3.742812 4.263326 4.884728 4.477787 12 H 4.225444 4.392102 4.912437 4.274128 3.789919 13 C 3.785701 3.214774 3.354317 2.163168 2.093749 14 H 4.841536 4.153064 4.231293 2.507367 2.553690 15 C 3.695855 4.312093 3.557295 2.933183 3.898336 16 H 4.383514 5.082785 4.541289 3.713155 4.467966 17 C 2.636814 3.915409 2.988022 3.370724 4.251798 18 H 2.540569 4.438314 3.675780 4.371143 5.060144 19 C 4.524064 4.596160 3.524001 2.400816 3.877975 20 C 3.042660 3.948689 2.478878 3.205933 4.441514 21 O 4.122046 4.277809 2.807388 2.527835 4.119353 22 O 5.640532 5.376836 4.410798 2.737666 4.210595 23 O 3.162441 4.267056 2.692675 4.043851 5.194412 11 12 13 14 15 11 H 0.000000 12 H 2.448708 0.000000 13 C 3.344150 2.127225 0.000000 14 H 4.225960 2.452909 1.074153 0.000000 15 C 3.740490 3.254468 2.230645 2.600250 0.000000 16 H 3.838949 2.918519 2.502910 2.593910 1.063756 17 C 3.300896 3.771799 2.943057 3.655354 1.376459 18 H 2.998591 3.959889 3.666384 4.414661 2.187611 19 C 5.040122 4.402554 2.789813 2.891131 1.480499 20 C 4.495375 5.038032 3.722223 4.391128 2.308915 21 O 5.309743 5.248283 3.548854 3.936389 2.304360 22 O 5.984397 4.932411 3.274913 2.981662 2.435366 23 O 5.078116 6.013495 4.760389 5.504146 3.475680 16 17 18 19 20 16 H 0.000000 17 C 2.178821 0.000000 18 H 2.641061 1.063518 0.000000 19 C 2.214893 2.313921 3.306566 0.000000 20 C 3.304509 1.479950 2.203220 2.289669 0.000000 21 O 3.279559 2.307714 3.273556 1.394732 1.395556 22 O 2.820118 3.478996 4.442367 1.190301 3.415531 23 O 4.441047 2.437819 2.808235 3.412522 1.190627 21 22 23 21 O 0.000000 22 O 2.265981 0.000000 23 O 2.261820 4.471579 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 0.866742 -0.702668 -1.477642 2 6 0 1.026611 0.845788 -1.403050 3 6 0 1.464333 1.318034 -0.030116 4 6 0 2.336618 0.547959 0.697562 5 6 0 2.246431 -0.841011 0.611164 6 1 0 1.405357 2.374870 0.151373 7 1 0 1.814174 1.141058 -2.088603 8 1 0 0.137311 1.363783 -1.725420 9 1 0 -0.127671 -0.983051 -1.786056 10 1 0 1.539993 -1.080614 -2.239616 11 1 0 2.917882 0.988856 1.484534 12 1 0 2.761314 -1.449891 1.329067 13 6 0 1.270196 -1.393256 -0.186995 14 1 0 1.063891 -2.446121 -0.134847 15 6 0 -0.399063 -0.701390 1.120931 16 1 0 -0.097257 -1.349177 1.908879 17 6 0 -0.349938 0.674049 1.140785 18 1 0 -0.029590 1.290758 1.945843 19 6 0 -1.478910 -1.110287 0.194318 20 6 0 -1.391057 1.177581 0.217324 21 8 0 -1.961202 0.059369 -0.392688 22 8 0 -1.905943 -2.185192 -0.086815 23 8 0 -1.750002 2.283415 -0.039352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058123 0.9011521 0.6868873 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8878779464 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005565 0.000966 -0.000634 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603421706 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0019 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 0.001411645 -0.000365899 0.000318926 2 6 0.001549446 0.000235000 0.000113899 3 6 -0.003377163 0.000180180 -0.000111463 4 6 0.000156839 0.000598405 0.002344687 5 6 0.000578062 -0.002280698 -0.001321663 6 1 0.000283542 -0.000376819 -0.000039574 7 1 0.000051005 0.000282648 -0.000227691 8 1 -0.001412414 -0.000920968 -0.000101214 9 1 0.000089212 -0.000015645 0.000298785 10 1 0.000029914 -0.000240020 -0.000295086 11 1 0.000127471 0.000015163 -0.000168659 12 1 0.000320159 -0.000225593 0.000275395 13 6 -0.003359539 0.003239029 -0.001359480 14 1 0.000726874 0.000064260 0.000391332 15 6 0.003281125 0.000602380 0.002428111 16 1 -0.001085824 -0.000886730 -0.000208425 17 6 0.003010631 0.001160351 -0.002830070 18 1 -0.001316224 0.000304555 0.000873551 19 6 0.000168717 0.000925041 -0.001731240 20 6 -0.001247389 -0.001160155 0.000340564 21 8 -0.000954737 -0.001086029 0.000808144 22 8 -0.000849967 -0.000899126 0.001437000 23 8 0.001818614 0.000850670 -0.001235828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377163 RMS 0.001297652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257388 RMS 0.000789150 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 39 40 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29888 -0.00034 0.00444 0.01203 0.01505 Eigenvalues --- 0.02205 0.02248 0.02823 0.03155 0.03666 Eigenvalues --- 0.04193 0.04254 0.04529 0.04578 0.04779 Eigenvalues --- 0.05457 0.05533 0.05668 0.06945 0.07200 Eigenvalues --- 0.07395 0.07994 0.09164 0.09331 0.09743 Eigenvalues --- 0.10892 0.11484 0.11798 0.12178 0.12581 Eigenvalues --- 0.15040 0.16106 0.17750 0.18957 0.19591 Eigenvalues --- 0.20123 0.22336 0.22908 0.24159 0.25811 Eigenvalues --- 0.27605 0.29571 0.31142 0.33833 0.34545 Eigenvalues --- 0.34845 0.37739 0.39621 0.40203 0.40596 Eigenvalues --- 0.40647 0.40693 0.40745 0.40885 0.41055 Eigenvalues --- 0.42572 0.43264 0.45800 0.53781 0.63372 Eigenvalues --- 0.66389 0.73155 0.83972 Eigenvectors required to have negative eigenvalues: D45 D59 A44 D50 D64 1 0.31239 0.23716 -0.19427 -0.19282 -0.18890 R15 A23 R19 R8 D31 1 -0.18830 -0.18318 0.17927 0.17512 -0.16854 RFO step: Lambda0=1.477389373D-04 Lambda=-3.44678050D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.02858578 RMS(Int)= 0.00131279 Iteration 2 RMS(Cart)= 0.00164864 RMS(Int)= 0.00017465 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00017465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94509 -0.00062 0.00000 0.00138 0.00147 2.94656 R2 2.03757 -0.00075 0.00000 -0.00008 -0.00003 2.03754 R3 2.04991 -0.00003 0.00000 0.00024 0.00024 2.05014 R4 2.86931 0.00117 0.00000 0.00113 0.00120 2.87050 R5 2.86564 0.00071 0.00000 0.00289 0.00283 2.86847 R6 2.05053 0.00001 0.00000 -0.00015 -0.00015 2.05037 R7 2.03801 0.00031 0.00000 0.00417 0.00418 2.04220 R8 2.59341 0.00085 0.00000 -0.00518 -0.00522 2.58819 R9 2.02943 -0.00006 0.00000 -0.00003 -0.00003 2.02939 R10 2.63536 -0.00151 0.00000 0.00410 0.00410 2.63946 R11 2.02790 0.00005 0.00000 0.00005 0.00005 2.02795 R12 2.02758 0.00002 0.00000 0.00032 0.00032 2.02790 R13 2.60142 -0.00213 0.00000 -0.01336 -0.01331 2.58811 R14 5.08842 -0.00116 0.00000 0.07299 0.07340 5.16182 R15 6.05833 -0.00157 0.00000 0.17387 0.17405 6.23238 R16 7.64177 0.00112 0.00000 0.21980 0.21930 7.86107 R17 2.02986 -0.00008 0.00000 -0.00002 -0.00002 2.02984 R18 2.01021 -0.00025 0.00000 -0.00022 -0.00022 2.00999 R19 2.60113 0.00129 0.00000 -0.00742 -0.00744 2.59369 R20 2.79774 0.00060 0.00000 0.00383 0.00380 2.80154 R21 2.00976 -0.00004 0.00000 -0.00105 -0.00105 2.00871 R22 2.79670 0.00089 0.00000 0.00182 0.00184 2.79854 R23 2.63566 0.00014 0.00000 -0.00043 -0.00044 2.63522 R24 2.24934 0.00186 0.00000 0.00133 0.00133 2.25067 R25 2.63722 0.00136 0.00000 0.00130 0.00133 2.63855 R26 2.24996 0.00051 0.00000 -0.00095 -0.00079 2.24917 A1 1.94622 0.00050 0.00000 0.00279 0.00274 1.94896 A2 1.89244 -0.00003 0.00000 -0.00023 0.00010 1.89254 A3 1.96487 0.00007 0.00000 0.00206 0.00170 1.96658 A4 1.85550 0.00017 0.00000 -0.00280 -0.00296 1.85254 A5 1.94972 -0.00107 0.00000 0.00193 0.00220 1.95193 A6 1.84804 0.00039 0.00000 -0.00457 -0.00459 1.84345 A7 1.96315 -0.00071 0.00000 0.00083 0.00076 1.96390 A8 1.89081 0.00009 0.00000 0.00211 0.00216 1.89298 A9 1.95878 0.00021 0.00000 -0.00245 -0.00244 1.95634 A10 1.85226 0.00057 0.00000 -0.00057 -0.00058 1.85168 A11 1.93807 0.00004 0.00000 0.00090 0.00073 1.93881 A12 1.85349 -0.00014 0.00000 -0.00075 -0.00055 1.85294 A13 2.08149 -0.00008 0.00000 0.00366 0.00354 2.08503 A14 2.03043 -0.00052 0.00000 -0.00307 -0.00302 2.02741 A15 2.09150 0.00037 0.00000 0.00166 0.00171 2.09321 A16 2.07706 -0.00043 0.00000 0.00161 0.00151 2.07857 A17 2.09738 0.00009 0.00000 -0.00081 -0.00077 2.09661 A18 2.08250 0.00031 0.00000 -0.00089 -0.00084 2.08167 A19 2.08600 -0.00019 0.00000 -0.00192 -0.00194 2.08406 A20 2.07297 0.00065 0.00000 0.00396 0.00394 2.07691 A21 2.09508 -0.00048 0.00000 -0.00052 -0.00051 2.09457 A22 2.15896 -0.00114 0.00000 0.00401 0.00332 2.16228 A23 1.58024 -0.00166 0.00000 -0.03084 -0.03104 1.54920 A24 1.60720 -0.00105 0.00000 -0.03536 -0.03544 1.57176 A25 2.09303 -0.00029 0.00000 -0.00276 -0.00273 2.09030 A26 2.02199 0.00007 0.00000 -0.00102 -0.00107 2.02092 A27 2.09586 -0.00016 0.00000 0.00028 0.00026 2.09612 A28 2.19901 0.00074 0.00000 0.01000 0.01003 2.20904 A29 2.09711 -0.00101 0.00000 -0.00919 -0.00918 2.08793 A30 1.88709 -0.00007 0.00000 -0.00001 -0.00005 1.88703 A31 2.21569 -0.00043 0.00000 -0.00465 -0.00466 2.21103 A32 1.88165 -0.00034 0.00000 0.00049 0.00051 1.88216 A33 2.07938 0.00080 0.00000 0.00584 0.00584 2.08522 A34 1.85877 0.00049 0.00000 0.00158 0.00156 1.86033 A35 2.29017 -0.00068 0.00000 -0.00230 -0.00229 2.28788 A36 2.13396 0.00018 0.00000 0.00074 0.00075 2.13470 A37 1.45393 -0.00069 0.00000 -0.01868 -0.01839 1.43554 A38 0.86036 -0.00092 0.00000 -0.00953 -0.00934 0.85103 A39 1.86245 0.00023 0.00000 0.00107 0.00096 1.86341 A40 2.29509 -0.00077 0.00000 -0.00704 -0.00709 2.28800 A41 2.12563 0.00053 0.00000 0.00601 0.00614 2.13177 A42 1.92487 -0.00037 0.00000 -0.00352 -0.00347 1.92139 A43 0.59609 -0.00012 0.00000 -0.03006 -0.02982 0.56627 A44 1.16633 -0.00187 0.00000 -0.03656 -0.03704 1.12929 D1 2.14365 -0.00088 0.00000 0.04018 0.04030 2.18396 D2 -2.09769 -0.00053 0.00000 0.04130 0.04141 -2.05628 D3 -0.05687 -0.00052 0.00000 0.04028 0.04068 -0.01620 D4 -2.10248 -0.00041 0.00000 0.03823 0.03832 -2.06416 D5 -0.06064 -0.00006 0.00000 0.03935 0.03943 -0.02121 D6 1.98017 -0.00005 0.00000 0.03833 0.03870 2.01887 D7 -0.06379 0.00009 0.00000 0.03368 0.03373 -0.03006 D8 1.97805 0.00044 0.00000 0.03480 0.03484 2.01289 D9 -2.26432 0.00045 0.00000 0.03378 0.03411 -2.23022 D10 -0.77818 0.00050 0.00000 -0.00035 0.00001 -0.77817 D11 -0.54419 0.00015 0.00000 -0.01384 -0.01304 -0.55723 D12 -2.83756 0.00017 0.00000 0.00009 0.00020 -2.83737 D13 -2.60358 -0.00019 0.00000 -0.01340 -0.01285 -2.61643 D14 1.43754 0.00014 0.00000 0.00615 0.00625 1.44379 D15 1.67153 -0.00021 0.00000 -0.00733 -0.00681 1.66472 D16 -0.52970 -0.00078 0.00000 -0.01840 -0.01849 -0.54819 D17 3.01068 0.00025 0.00000 -0.00932 -0.00940 3.00129 D18 -2.73527 -0.00065 0.00000 -0.02538 -0.02536 -2.76063 D19 0.80512 0.00038 0.00000 -0.01630 -0.01627 0.78885 D20 1.53526 -0.00054 0.00000 -0.02040 -0.02031 1.51495 D21 -1.20754 0.00049 0.00000 -0.01132 -0.01122 -1.21876 D22 0.62478 0.00046 0.00000 -0.03237 -0.03232 0.59246 D23 -2.93552 -0.00004 0.00000 -0.02643 -0.02636 -2.96188 D24 -1.43989 0.00038 0.00000 -0.03503 -0.03501 -1.47490 D25 1.28300 -0.00012 0.00000 -0.02909 -0.02905 1.25394 D26 2.83646 0.00020 0.00000 -0.03428 -0.03441 2.80205 D27 -0.72384 -0.00029 0.00000 -0.02834 -0.02845 -0.75229 D28 1.68466 0.00103 0.00000 0.05030 0.05019 1.73485 D29 -0.52941 0.00179 0.00000 0.05041 0.05052 -0.47889 D30 -2.53549 0.00117 0.00000 0.05105 0.05114 -2.48435 D31 -0.61779 -0.00075 0.00000 0.00896 0.00899 -0.60880 D32 2.76947 -0.00068 0.00000 0.00951 0.00956 2.77903 D33 2.95731 -0.00002 0.00000 0.00393 0.00392 2.96122 D34 0.06139 0.00006 0.00000 0.00447 0.00449 0.06587 D35 -2.90196 -0.00009 0.00000 0.00226 0.00232 -2.89964 D36 -0.01712 -0.00022 0.00000 0.00872 0.00877 -0.00834 D37 -0.00392 -0.00019 0.00000 0.00173 0.00176 -0.00216 D38 2.88093 -0.00033 0.00000 0.00819 0.00822 2.88914 D39 0.60872 0.00090 0.00000 -0.00426 -0.00420 0.60452 D40 -2.94859 -0.00013 0.00000 -0.01407 -0.01403 -2.96262 D41 -2.79099 0.00081 0.00000 0.00203 0.00208 -2.78891 D42 -0.06511 -0.00022 0.00000 -0.00778 -0.00775 -0.07286 D43 -1.28756 0.00036 0.00000 -0.03601 -0.03565 -1.32321 D44 -0.78544 0.00109 0.00000 -0.06389 -0.06377 -0.84921 D45 -0.73355 0.00326 0.00000 -0.01253 -0.01263 -0.74618 D46 -2.80831 0.00164 0.00000 -0.03946 -0.03972 -2.84804 D47 0.90084 0.00074 0.00000 0.02958 0.02986 0.93069 D48 -0.02849 0.00086 0.00000 0.02117 0.02116 -0.00733 D49 -2.67863 0.00057 0.00000 0.01558 0.01557 -2.66306 D50 2.64191 -0.00021 0.00000 0.01983 0.01983 2.66174 D51 -0.00823 -0.00050 0.00000 0.01424 0.01424 0.00601 D52 2.78838 0.00024 0.00000 -0.00491 -0.00493 2.78344 D53 -0.37927 -0.00027 0.00000 -0.00412 -0.00413 -0.38341 D54 0.08548 0.00070 0.00000 -0.00959 -0.00961 0.07588 D55 -3.08217 0.00019 0.00000 -0.00880 -0.00881 -3.09097 D56 -0.83773 0.00173 0.00000 0.00804 0.00803 -0.82970 D57 -0.07195 0.00018 0.00000 -0.01381 -0.01383 -0.08578 D58 3.07626 0.00066 0.00000 -0.02091 -0.02083 3.05544 D59 2.75032 0.00183 0.00000 0.00627 0.00624 2.75656 D60 -2.76708 0.00028 0.00000 -0.01558 -0.01562 -2.78270 D61 0.38113 0.00076 0.00000 -0.02267 -0.02262 0.35852 D62 -0.13355 -0.00056 0.00000 0.00104 0.00104 -0.13251 D63 3.03123 -0.00009 0.00000 0.00040 0.00038 3.03161 D64 1.26755 -0.00171 0.00000 -0.02877 -0.02867 1.23887 D65 0.12894 0.00025 0.00000 0.00748 0.00746 0.13640 D66 -3.01849 -0.00018 0.00000 0.01367 0.01363 -3.00486 D67 1.63211 -0.00141 0.00000 0.03888 0.03875 1.67086 D68 -1.50202 -0.00087 0.00000 0.03092 0.03087 -1.47115 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.121048 0.001800 NO RMS Displacement 0.029245 0.001200 NO Predicted change in Energy=-6.103793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.241059 -1.424523 0.713126 2 6 0 -2.647465 -0.852970 -0.610597 3 6 0 -2.843121 0.647101 -0.735559 4 6 0 -2.807502 1.427171 0.389634 5 6 0 -3.315352 0.916540 1.586394 6 1 0 -2.613466 1.076451 -1.692742 7 1 0 -1.574936 -1.016977 -0.605140 8 1 0 -3.026224 -1.368352 -1.481688 9 1 0 -3.938644 -2.224579 0.523790 10 1 0 -2.433008 -1.859513 1.291763 11 1 0 -2.610028 2.478966 0.309832 12 1 0 -3.498378 1.582393 2.407813 13 6 0 -3.843770 -0.346933 1.597950 14 1 0 -4.385125 -0.696568 2.457294 15 6 0 -5.606768 0.207721 0.312393 16 1 0 -6.022619 0.792068 1.097849 17 6 0 -5.113296 0.673893 -0.880496 18 1 0 -5.078265 1.686853 -1.200765 19 6 0 -6.077924 -1.182496 0.104678 20 6 0 -5.263411 -0.403327 -1.885581 21 8 0 -5.746971 -1.523340 -1.206401 22 8 0 -6.613825 -1.946166 0.845023 23 8 0 -5.045973 -0.417372 -3.055675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559253 0.000000 3 C 2.559036 1.517929 0.000000 4 C 2.902547 2.495018 1.369612 0.000000 5 C 2.499738 2.898966 2.384756 1.396742 0.000000 6 H 3.526604 2.212432 1.073909 2.120600 3.357222 7 H 2.163304 1.085010 2.096296 2.912500 3.401523 8 H 2.206018 1.080683 2.156915 3.371147 3.836333 9 H 1.078222 2.198930 3.321547 3.825279 3.374055 10 H 1.084890 2.162891 3.249822 3.428757 2.927765 11 H 3.974678 3.456933 2.122005 1.073143 2.137350 12 H 3.461173 3.970622 3.344386 2.138796 1.073120 13 C 1.519004 2.562206 2.726658 2.383552 1.369570 14 H 2.209282 3.529289 3.791771 3.357734 2.122498 15 C 2.901962 3.276347 2.988143 3.054327 2.715896 16 H 3.577480 4.125119 3.673093 3.352895 2.753809 17 C 3.232375 2.912813 2.274954 2.738128 3.062193 18 H 4.088883 3.564799 2.508659 2.784452 3.386665 19 C 2.911457 3.519695 3.810166 4.193712 3.772696 20 C 3.447611 2.944645 2.878151 3.815602 4.194233 21 O 3.158155 3.226657 3.655796 4.460193 4.434578 22 O 3.415415 4.364163 4.841640 5.106357 4.429971 23 O 4.298363 3.452679 3.371735 4.503693 5.130611 6 7 8 9 10 6 H 0.000000 7 H 2.577569 0.000000 8 H 2.488367 1.731484 0.000000 9 H 4.191170 2.884425 2.363806 0.000000 10 H 4.190432 2.245973 2.878398 1.729161 0.000000 11 H 2.444864 3.759016 4.264342 4.892273 4.451733 12 H 4.225351 4.419755 4.904899 4.270411 3.771909 13 C 3.790556 3.232673 3.346020 2.165266 2.090909 14 H 4.848212 4.168732 4.220602 2.504516 2.553755 15 C 3.706091 4.312473 3.515955 2.956926 3.912209 16 H 4.414815 5.094576 4.505531 3.711153 4.466967 17 C 2.659124 3.931266 2.981286 3.428260 4.280281 18 H 2.586477 4.465286 3.691079 4.424040 5.078071 19 C 4.509547 4.561593 3.444411 2.416218 3.892677 20 C 3.041239 3.952334 2.469698 3.298035 4.497463 21 O 4.100523 4.245444 2.739027 2.599104 4.163675 22 O 5.619549 5.325107 4.314897 2.708744 4.205511 23 O 3.163255 4.291007 2.731517 4.159897 5.273289 11 12 13 14 15 11 H 0.000000 12 H 2.448373 0.000000 13 C 3.341716 2.120724 0.000000 14 H 4.224521 2.445901 1.074142 0.000000 15 C 3.760188 3.275029 2.251324 2.628831 0.000000 16 H 3.887464 2.951680 2.508945 2.597213 1.063642 17 C 3.307797 3.774428 2.965885 3.680929 1.372522 18 H 3.000257 3.940659 3.673291 4.420695 2.181008 19 C 5.047246 4.427538 2.814155 2.938792 1.482510 20 C 4.490868 5.048926 3.762120 4.440489 2.307025 21 O 5.306395 5.269183 3.587546 3.995101 2.307154 22 O 5.991545 4.959743 3.285978 3.021261 2.436614 23 O 5.064508 6.020283 4.806920 5.559451 3.471183 16 17 18 19 20 16 H 0.000000 17 C 2.180524 0.000000 18 H 2.641226 1.062962 0.000000 19 C 2.210961 2.312413 3.307062 0.000000 20 C 3.302457 1.480923 2.207285 2.287283 0.000000 21 O 3.278210 2.309889 3.279106 1.394500 1.396260 22 O 2.812715 3.477602 4.443200 1.191006 3.414699 23 O 4.434901 2.434501 2.805262 3.411476 1.190209 21 22 23 21 O 0.000000 22 O 2.266839 0.000000 23 O 2.265917 4.473345 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 0.919943 -0.747221 -1.450956 2 6 0 0.990064 0.810322 -1.430712 3 6 0 1.420224 1.355511 -0.080956 4 6 0 2.316165 0.648880 0.676540 5 6 0 2.277526 -0.747036 0.648009 6 1 0 1.324323 2.416647 0.053488 7 1 0 1.747383 1.129366 -2.139179 8 1 0 0.064191 1.263080 -1.755744 9 1 0 -0.047989 -1.098012 -1.771298 10 1 0 1.631146 -1.113151 -2.183944 11 1 0 2.878831 1.142600 1.445490 12 1 0 2.811983 -1.304303 1.393258 13 6 0 1.337569 -1.369458 -0.129675 14 1 0 1.181229 -2.428518 -0.041737 15 6 0 -0.393416 -0.683773 1.136020 16 1 0 -0.089888 -1.319394 1.933009 17 6 0 -0.382962 0.688709 1.135314 18 1 0 -0.076258 1.321797 1.932195 19 6 0 -1.447817 -1.137288 0.197724 20 6 0 -1.436559 1.149963 0.202409 21 8 0 -1.962962 0.009069 -0.406529 22 8 0 -1.833291 -2.230030 -0.077626 23 8 0 -1.832419 2.243241 -0.051825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034236 0.8960400 0.6841061 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6687404394 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.011954 0.001793 -0.015332 Ang= 2.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603437412 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0019 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 0.001536551 -0.000079912 0.000173014 2 6 -0.000552503 -0.000137461 -0.001263068 3 6 0.000424341 0.000356363 0.000958070 4 6 0.000126065 0.000790878 -0.000991532 5 6 -0.000085387 -0.000288415 0.000661122 6 1 -0.000290534 -0.000117060 -0.000136772 7 1 -0.000060701 0.000222389 -0.000080554 8 1 -0.000581092 -0.000200986 0.001192493 9 1 -0.000581659 0.000159428 0.000059484 10 1 0.000185827 -0.000266065 -0.000393796 11 1 -0.000025036 0.000039084 -0.000176728 12 1 0.000205858 -0.000018523 0.000081013 13 6 -0.000652508 -0.000686864 0.000172027 14 1 -0.000170954 0.000199785 -0.000103281 15 6 -0.000295246 -0.000142075 0.000725545 16 1 0.000255155 -0.000102383 -0.000048576 17 6 -0.000772627 -0.000021907 -0.000405816 18 1 0.000107414 0.000348153 0.000226958 19 6 0.000778966 0.000073759 -0.000073240 20 6 -0.000410631 0.000246023 0.000612577 21 8 -0.000500679 0.000033547 0.000068401 22 8 -0.000301564 0.000045833 0.000182282 23 8 0.001660944 -0.000453589 -0.001439625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660944 RMS 0.000534159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370627 RMS 0.000265942 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 40 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.30056 0.00028 0.00560 0.01329 0.01485 Eigenvalues --- 0.02185 0.02257 0.02814 0.03137 0.03647 Eigenvalues --- 0.04176 0.04239 0.04540 0.04597 0.04766 Eigenvalues --- 0.05441 0.05475 0.05635 0.06908 0.07191 Eigenvalues --- 0.07382 0.07948 0.09085 0.09298 0.09719 Eigenvalues --- 0.10875 0.11339 0.11805 0.12188 0.12543 Eigenvalues --- 0.14993 0.16015 0.17745 0.18906 0.19537 Eigenvalues --- 0.19957 0.22267 0.22899 0.24080 0.25787 Eigenvalues --- 0.27558 0.29417 0.31051 0.33790 0.34481 Eigenvalues --- 0.34802 0.37705 0.39614 0.40201 0.40594 Eigenvalues --- 0.40645 0.40691 0.40744 0.40883 0.41051 Eigenvalues --- 0.42483 0.43200 0.45739 0.53493 0.63321 Eigenvalues --- 0.66376 0.72879 0.83243 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 D64 1 0.30935 0.24562 -0.20152 -0.19959 -0.19215 A44 R19 R8 D31 A23 1 -0.19049 0.18088 0.17715 -0.17562 -0.17174 RFO step: Lambda0=7.622655670D-07 Lambda=-1.10905679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286774 RMS(Int)= 0.00013018 Iteration 2 RMS(Cart)= 0.00018211 RMS(Int)= 0.00004331 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94656 -0.00024 0.00000 -0.00081 -0.00084 2.94572 R2 2.03754 0.00015 0.00000 0.00087 0.00092 2.03846 R3 2.05014 0.00004 0.00000 -0.00010 -0.00010 2.05005 R4 2.87050 0.00017 0.00000 -0.00062 -0.00062 2.86989 R5 2.86847 0.00034 0.00000 0.00183 0.00181 2.87028 R6 2.05037 -0.00009 0.00000 -0.00015 -0.00015 2.05022 R7 2.04220 -0.00066 0.00000 -0.00192 -0.00198 2.04022 R8 2.58819 -0.00029 0.00000 0.00102 0.00101 2.58920 R9 2.02939 0.00001 0.00000 0.00000 0.00000 2.02940 R10 2.63946 0.00095 0.00000 0.00108 0.00109 2.64055 R11 2.02795 0.00005 0.00000 0.00007 0.00007 2.02802 R12 2.02790 0.00002 0.00000 0.00005 0.00005 2.02796 R13 2.58811 0.00048 0.00000 -0.00090 -0.00088 2.58723 R14 5.16182 -0.00037 0.00000 0.01196 0.01197 5.17379 R15 6.23238 -0.00001 0.00000 0.02375 0.02377 6.25616 R16 7.86107 0.00010 0.00000 0.03097 0.03094 7.89201 R17 2.02984 -0.00006 0.00000 -0.00023 -0.00023 2.02960 R18 2.00999 -0.00019 0.00000 -0.00051 -0.00051 2.00948 R19 2.59369 0.00042 0.00000 0.00160 0.00160 2.59529 R20 2.80154 -0.00022 0.00000 -0.00187 -0.00187 2.79966 R21 2.00871 0.00027 0.00000 0.00060 0.00060 2.00931 R22 2.79854 0.00039 0.00000 0.00178 0.00177 2.80031 R23 2.63522 0.00017 0.00000 0.00339 0.00339 2.63861 R24 2.25067 0.00022 0.00000 -0.00012 -0.00012 2.25055 R25 2.63855 0.00025 0.00000 -0.00201 -0.00202 2.63653 R26 2.24917 0.00137 0.00000 0.00161 0.00165 2.25082 A1 1.94896 -0.00008 0.00000 -0.00108 -0.00118 1.94777 A2 1.89254 -0.00004 0.00000 0.00079 0.00086 1.89340 A3 1.96658 0.00015 0.00000 -0.00231 -0.00236 1.96422 A4 1.85254 0.00008 0.00000 0.00163 0.00164 1.85417 A5 1.95193 -0.00028 0.00000 -0.00498 -0.00490 1.94702 A6 1.84345 0.00019 0.00000 0.00689 0.00687 1.85032 A7 1.96390 -0.00003 0.00000 0.00231 0.00234 1.96624 A8 1.89298 -0.00001 0.00000 0.00035 0.00040 1.89337 A9 1.95634 -0.00002 0.00000 -0.00680 -0.00694 1.94940 A10 1.85168 -0.00003 0.00000 -0.00261 -0.00264 1.84904 A11 1.93881 0.00019 0.00000 0.00478 0.00481 1.94362 A12 1.85294 -0.00011 0.00000 0.00210 0.00216 1.85510 A13 2.08503 0.00036 0.00000 -0.00252 -0.00254 2.08249 A14 2.02741 -0.00025 0.00000 -0.00200 -0.00200 2.02541 A15 2.09321 -0.00005 0.00000 0.00219 0.00220 2.09541 A16 2.07857 -0.00036 0.00000 -0.00223 -0.00226 2.07632 A17 2.09661 0.00004 0.00000 0.00039 0.00040 2.09701 A18 2.08167 0.00033 0.00000 0.00154 0.00154 2.08321 A19 2.08406 -0.00005 0.00000 -0.00055 -0.00056 2.08350 A20 2.07691 0.00002 0.00000 0.00175 0.00175 2.07866 A21 2.09457 0.00002 0.00000 -0.00049 -0.00049 2.09408 A22 2.16228 0.00019 0.00000 -0.01424 -0.01438 2.14790 A23 1.54920 0.00002 0.00000 0.00176 0.00172 1.55092 A24 1.57176 -0.00001 0.00000 -0.00345 -0.00349 1.56827 A25 2.09030 -0.00016 0.00000 0.00250 0.00250 2.09279 A26 2.02092 0.00022 0.00000 0.00255 0.00253 2.02345 A27 2.09612 -0.00005 0.00000 -0.00160 -0.00162 2.09450 A28 2.20904 0.00001 0.00000 0.00224 0.00224 2.21127 A29 2.08793 0.00012 0.00000 0.00043 0.00043 2.08837 A30 1.88703 -0.00012 0.00000 -0.00084 -0.00084 1.88620 A31 2.21103 -0.00024 0.00000 -0.00453 -0.00452 2.20651 A32 1.88216 0.00014 0.00000 0.00070 0.00069 1.88285 A33 2.08522 0.00024 0.00000 0.00234 0.00233 2.08755 A34 1.86033 0.00017 0.00000 0.00101 0.00101 1.86135 A35 2.28788 -0.00026 0.00000 0.00089 0.00089 2.28877 A36 2.13470 0.00009 0.00000 -0.00184 -0.00185 2.13286 A37 1.43554 0.00017 0.00000 -0.00789 -0.00787 1.42767 A38 0.85103 0.00015 0.00000 0.00181 0.00185 0.85288 A39 1.86341 -0.00027 0.00000 -0.00002 -0.00003 1.86338 A40 2.28800 0.00039 0.00000 -0.00011 -0.00015 2.28786 A41 2.13177 -0.00012 0.00000 0.00014 0.00016 2.13194 A42 1.92139 0.00012 0.00000 0.00004 0.00003 1.92142 A43 0.56627 -0.00017 0.00000 -0.00743 -0.00749 0.55878 A44 1.12929 0.00024 0.00000 -0.00304 -0.00320 1.12609 D1 2.18396 -0.00006 0.00000 -0.01834 -0.01832 2.16563 D2 -2.05628 -0.00012 0.00000 -0.01998 -0.01995 -2.07623 D3 -0.01620 -0.00028 0.00000 -0.02114 -0.02107 -0.03727 D4 -2.06416 -0.00003 0.00000 -0.01648 -0.01648 -2.08064 D5 -0.02121 -0.00009 0.00000 -0.01812 -0.01811 -0.03932 D6 2.01887 -0.00025 0.00000 -0.01928 -0.01923 1.99964 D7 -0.03006 0.00026 0.00000 -0.00885 -0.00886 -0.03892 D8 2.01289 0.00020 0.00000 -0.01049 -0.01048 2.00240 D9 -2.23022 0.00004 0.00000 -0.01165 -0.01161 -2.24182 D10 -0.77817 0.00010 0.00000 0.01308 0.01319 -0.76497 D11 -0.55723 0.00037 0.00000 0.01198 0.01206 -0.54517 D12 -2.83737 0.00015 0.00000 0.01172 0.01181 -2.82556 D13 -2.61643 0.00042 0.00000 0.01063 0.01067 -2.60576 D14 1.44379 0.00002 0.00000 0.00510 0.00518 1.44896 D15 1.66472 0.00029 0.00000 0.00401 0.00404 1.66877 D16 -0.54819 -0.00015 0.00000 0.00719 0.00716 -0.54103 D17 3.00129 -0.00016 0.00000 -0.00124 -0.00128 3.00001 D18 -2.76063 0.00006 0.00000 0.01460 0.01463 -2.74599 D19 0.78885 0.00005 0.00000 0.00618 0.00620 0.79505 D20 1.51495 0.00000 0.00000 0.01119 0.01121 1.52616 D21 -1.21876 -0.00001 0.00000 0.00276 0.00278 -1.21599 D22 0.59246 -0.00002 0.00000 0.00781 0.00786 0.60031 D23 -2.96188 0.00013 0.00000 0.00249 0.00255 -2.95933 D24 -1.47490 0.00003 0.00000 0.00775 0.00774 -1.46716 D25 1.25394 0.00018 0.00000 0.00243 0.00243 1.25638 D26 2.80205 0.00008 0.00000 0.00436 0.00427 2.80632 D27 -0.75229 0.00023 0.00000 -0.00096 -0.00104 -0.75333 D28 1.73485 0.00060 0.00000 0.03283 0.03277 1.76762 D29 -0.47889 0.00050 0.00000 0.03129 0.03129 -0.44761 D30 -2.48435 0.00050 0.00000 0.03082 0.03078 -2.45357 D31 -0.60880 0.00011 0.00000 -0.00353 -0.00354 -0.61234 D32 2.77903 0.00003 0.00000 -0.00231 -0.00231 2.77672 D33 2.96122 0.00000 0.00000 0.00305 0.00304 2.96426 D34 0.06587 -0.00008 0.00000 0.00427 0.00427 0.07014 D35 -2.89964 -0.00013 0.00000 -0.00041 -0.00039 -2.90003 D36 -0.00834 -0.00016 0.00000 0.00265 0.00266 -0.00569 D37 -0.00216 -0.00009 0.00000 -0.00177 -0.00177 -0.00392 D38 2.88914 -0.00012 0.00000 0.00129 0.00128 2.89042 D39 0.60452 0.00009 0.00000 -0.00313 -0.00311 0.60141 D40 -2.96262 0.00016 0.00000 0.00668 0.00669 -2.95593 D41 -2.78891 0.00005 0.00000 -0.00006 -0.00005 -2.78895 D42 -0.07286 0.00012 0.00000 0.00975 0.00975 -0.06311 D43 -1.32321 -0.00047 0.00000 -0.01222 -0.01202 -1.33523 D44 -0.84921 -0.00019 0.00000 -0.02826 -0.02818 -0.87740 D45 -0.74618 -0.00049 0.00000 -0.01747 -0.01755 -0.76373 D46 -2.84804 0.00020 0.00000 -0.02487 -0.02490 -2.87294 D47 0.93069 -0.00032 0.00000 0.00365 0.00368 0.93437 D48 -0.00733 0.00015 0.00000 -0.00731 -0.00731 -0.01464 D49 -2.66306 -0.00024 0.00000 -0.00505 -0.00505 -2.66811 D50 2.66174 0.00020 0.00000 -0.00327 -0.00325 2.65849 D51 0.00601 -0.00019 0.00000 -0.00100 -0.00100 0.00501 D52 2.78344 0.00003 0.00000 0.00169 0.00169 2.78513 D53 -0.38341 0.00021 0.00000 0.00463 0.00464 -0.37877 D54 0.07588 0.00001 0.00000 -0.00264 -0.00264 0.07324 D55 -3.09097 0.00019 0.00000 0.00031 0.00031 -3.09067 D56 -0.82970 -0.00010 0.00000 0.00669 0.00667 -0.82304 D57 -0.08578 0.00031 0.00000 0.00415 0.00415 -0.08163 D58 3.05544 0.00050 0.00000 0.00853 0.00857 3.06400 D59 2.75656 -0.00031 0.00000 0.01097 0.01095 2.76751 D60 -2.78270 0.00011 0.00000 0.00843 0.00843 -2.77427 D61 0.35852 0.00030 0.00000 0.01281 0.01285 0.37136 D62 -0.13251 0.00016 0.00000 0.00528 0.00529 -0.12722 D63 3.03161 0.00001 0.00000 0.00261 0.00262 3.03423 D64 1.23887 0.00037 0.00000 -0.01676 -0.01670 1.22217 D65 0.13640 -0.00031 0.00000 -0.00604 -0.00604 0.13036 D66 -3.00486 -0.00048 0.00000 -0.00994 -0.00997 -3.01483 D67 1.67086 -0.00002 0.00000 0.00840 0.00837 1.67923 D68 -1.47115 0.00018 0.00000 0.01335 0.01336 -1.45779 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.042589 0.001800 NO RMS Displacement 0.012932 0.001200 NO Predicted change in Energy=-5.582090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239475 -1.425891 0.723754 2 6 0 -2.653724 -0.857688 -0.604376 3 6 0 -2.856267 0.641604 -0.739011 4 6 0 -2.810595 1.428106 0.381984 5 6 0 -3.308185 0.920917 1.585174 6 1 0 -2.633219 1.063065 -1.701252 7 1 0 -1.580160 -1.014299 -0.601571 8 1 0 -3.034417 -1.384902 -1.466197 9 1 0 -3.947285 -2.218548 0.538524 10 1 0 -2.430413 -1.868985 1.294681 11 1 0 -2.615402 2.479795 0.294976 12 1 0 -3.484393 1.589836 2.405630 13 6 0 -3.832799 -0.343471 1.608467 14 1 0 -4.371232 -0.685740 2.472447 15 6 0 -5.608900 0.201619 0.312028 16 1 0 -6.025007 0.776943 1.103622 17 6 0 -5.113425 0.678665 -0.876702 18 1 0 -5.084492 1.695572 -1.185937 19 6 0 -6.075789 -1.186946 0.091125 20 6 0 -5.257194 -0.391413 -1.891680 21 8 0 -5.743863 -1.516021 -1.224614 22 8 0 -6.611976 -1.958928 0.822486 23 8 0 -5.028919 -0.397250 -3.060666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558810 0.000000 3 C 2.561458 1.518889 0.000000 4 C 2.906208 2.494468 1.370147 0.000000 5 C 2.500855 2.895840 2.384132 1.397320 0.000000 6 H 3.527478 2.211978 1.073912 2.122402 3.358033 7 H 2.163151 1.084930 2.095078 2.906319 3.393079 8 H 2.199913 1.079638 2.160385 3.373260 3.834400 9 H 1.078707 2.198059 3.317060 3.822912 3.370485 10 H 1.084837 2.163102 3.258882 3.442145 2.939120 11 H 3.978405 3.456747 2.122756 1.073183 2.138846 12 H 3.461691 3.967433 3.344018 2.138996 1.073149 13 C 1.518679 2.559553 2.726653 2.384878 1.369102 14 H 2.210572 3.527923 3.790834 3.357673 2.121007 15 C 2.903873 3.270320 2.979137 3.056088 2.726092 16 H 3.571549 4.117623 3.668041 3.358157 2.762923 17 C 3.240725 2.912845 2.261657 2.729282 3.062419 18 H 4.098114 3.572951 2.505110 2.774982 3.381481 19 C 2.915817 3.507515 3.794475 4.193398 3.786146 20 C 3.461478 2.941533 2.856610 3.803426 4.196351 21 O 3.174306 3.219791 3.637219 4.455682 4.445909 22 O 3.415792 4.349302 4.827669 5.110434 4.448622 23 O 4.310690 3.447740 3.345103 4.483829 5.126629 6 7 8 9 10 6 H 0.000000 7 H 2.575591 0.000000 8 H 2.491736 1.731990 0.000000 9 H 4.184776 2.890209 2.355250 0.000000 10 H 4.196863 2.247040 2.867335 1.730569 0.000000 11 H 2.447932 3.752894 4.267691 4.889546 4.466041 12 H 4.227111 4.410315 4.903325 4.266632 3.782661 13 C 3.790986 3.226245 3.342986 2.161897 2.095792 14 H 4.847553 4.165047 4.217680 2.503856 2.560075 15 C 3.694599 4.306258 3.508147 2.944397 3.918646 16 H 4.410602 5.086540 4.496796 3.689069 4.467498 17 C 2.641793 3.927566 2.987990 3.428788 4.289985 18 H 2.583477 4.468246 3.710885 4.425759 5.089564 19 C 4.486252 4.551957 3.422629 2.407260 3.899038 20 C 3.006163 3.946257 2.471598 3.310616 4.508526 21 O 4.068780 4.239850 2.723353 2.613406 4.177366 22 O 5.597518 5.314079 4.285616 2.692326 4.209101 23 O 3.117676 4.280401 2.737850 4.176270 5.280841 11 12 13 14 15 11 H 0.000000 12 H 2.449905 0.000000 13 C 3.343373 2.120031 0.000000 14 H 4.224326 2.443194 1.074021 0.000000 15 C 3.761835 3.289961 2.265482 2.643225 0.000000 16 H 3.896026 2.968289 2.513159 2.597709 1.063373 17 C 3.294999 3.775934 2.976714 3.691781 1.373370 18 H 2.984043 3.933300 3.678739 4.423026 2.179632 19 C 5.045872 4.447785 2.836332 2.971097 1.481519 20 C 4.472624 5.053222 3.779183 4.462865 2.309050 21 O 5.297449 5.284905 3.612947 4.030104 2.308630 22 O 5.996093 4.988171 3.309274 3.060116 2.436123 23 O 5.036148 6.017845 4.820207 5.579526 3.474203 16 17 18 19 20 16 H 0.000000 17 C 2.182274 0.000000 18 H 2.640176 1.063280 0.000000 19 C 2.210110 2.311566 3.304916 0.000000 20 C 3.305514 1.481863 2.209843 2.287900 0.000000 21 O 3.279848 2.309792 3.278810 1.396293 1.395194 22 O 2.812216 3.477038 4.440984 1.190941 3.414562 23 O 4.439843 2.436069 2.810267 3.413699 1.191080 21 22 23 21 O 0.000000 22 O 2.267246 0.000000 23 O 2.265807 4.474794 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 0.931888 -0.764401 -1.445274 2 6 0 0.977604 0.793722 -1.437891 3 6 0 1.392884 1.360525 -0.091302 4 6 0 2.304261 0.678628 0.671399 5 6 0 2.291350 -0.718515 0.653305 6 1 0 1.276080 2.421128 0.030205 7 1 0 1.734159 1.118958 -2.144233 8 1 0 0.045300 1.221903 -1.774175 9 1 0 -0.035501 -1.131835 -1.749839 10 1 0 1.639813 -1.125755 -2.183609 11 1 0 2.857268 1.189846 1.435965 12 1 0 2.837494 -1.259742 1.401936 13 6 0 1.365220 -1.365840 -0.119801 14 1 0 1.226632 -2.425940 -0.017325 15 6 0 -0.390992 -0.684119 1.138526 16 1 0 -0.082093 -1.318325 1.934218 17 6 0 -0.385472 0.689233 1.134224 18 1 0 -0.082098 1.321850 1.933176 19 6 0 -1.443878 -1.142386 0.202406 20 6 0 -1.440761 1.145510 0.199295 21 8 0 -1.966736 0.002126 -0.402859 22 8 0 -1.827135 -2.236343 -0.070932 23 8 0 -1.834838 2.238437 -0.063163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029011 0.8958645 0.6839395 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5360152279 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003620 -0.000121 -0.003215 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603500207 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0019 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 0.000482576 0.000119254 -0.000045019 2 6 -0.000390032 -0.000109758 -0.000558940 3 6 0.000619113 0.000153731 0.000704205 4 6 -0.000052923 0.000129671 -0.000881916 5 6 0.000232014 0.000164564 0.000573063 6 1 -0.000181987 0.000059082 -0.000045931 7 1 -0.000084133 0.000066189 -0.000166615 8 1 -0.000509447 0.000076430 0.000141534 9 1 0.000087162 0.000004093 0.000260413 10 1 -0.000008152 -0.000023998 -0.000062005 11 1 -0.000027874 -0.000023565 -0.000054100 12 1 0.000045936 0.000038013 -0.000000557 13 6 -0.000604571 -0.000580841 -0.000062170 14 1 -0.000087953 -0.000025784 -0.000057068 15 6 0.000004212 -0.000322523 -0.000269178 16 1 0.000168000 0.000108866 -0.000094832 17 6 -0.000997485 0.000020986 0.000718205 18 1 0.000324507 0.000047678 -0.000101043 19 6 0.000658323 -0.000040929 -0.000294362 20 6 -0.000339358 -0.000035405 -0.000810229 21 8 -0.000242582 0.000335682 0.000736828 22 8 -0.000259176 -0.000091580 0.000225605 23 8 0.001163830 -0.000069857 0.000144111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163830 RMS 0.000368605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542164 RMS 0.000160630 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 40 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29842 -0.00038 0.00624 0.01346 0.01517 Eigenvalues --- 0.02106 0.02234 0.02775 0.03091 0.03553 Eigenvalues --- 0.03929 0.04239 0.04544 0.04589 0.04772 Eigenvalues --- 0.05368 0.05481 0.05606 0.06913 0.07188 Eigenvalues --- 0.07381 0.07925 0.08988 0.09307 0.09723 Eigenvalues --- 0.10893 0.11301 0.11809 0.12186 0.12533 Eigenvalues --- 0.14986 0.15983 0.17748 0.18902 0.19536 Eigenvalues --- 0.19971 0.22239 0.22867 0.24083 0.25792 Eigenvalues --- 0.27564 0.29375 0.31020 0.33788 0.34520 Eigenvalues --- 0.34781 0.37693 0.39614 0.40202 0.40593 Eigenvalues --- 0.40647 0.40690 0.40743 0.40883 0.41052 Eigenvalues --- 0.42528 0.43204 0.45736 0.53439 0.63324 Eigenvalues --- 0.66384 0.72825 0.83078 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 D64 1 0.31115 0.24338 -0.20100 -0.19707 -0.19236 A44 R19 R8 D31 A23 1 -0.18794 0.18146 0.17744 -0.17524 -0.17331 RFO step: Lambda0=4.699825402D-07 Lambda=-4.77165770D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.03049664 RMS(Int)= 0.00123293 Iteration 2 RMS(Cart)= 0.00158606 RMS(Int)= 0.00031171 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00031171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94572 0.00004 0.00000 0.00155 0.00184 2.94757 R2 2.03846 -0.00015 0.00000 0.00277 0.00306 2.04152 R3 2.05005 -0.00003 0.00000 0.00056 0.00056 2.05060 R4 2.86989 -0.00003 0.00000 -0.00130 -0.00120 2.86869 R5 2.87028 0.00005 0.00000 0.00326 0.00320 2.87348 R6 2.05022 -0.00009 0.00000 -0.00055 -0.00055 2.04967 R7 2.04022 -0.00028 0.00000 -0.00118 -0.00129 2.03893 R8 2.58920 -0.00044 0.00000 -0.00410 -0.00420 2.58500 R9 2.02940 0.00003 0.00000 0.00020 0.00020 2.02960 R10 2.64055 0.00054 0.00000 0.00540 0.00535 2.64590 R11 2.02802 -0.00002 0.00000 -0.00009 -0.00009 2.02793 R12 2.02796 0.00002 0.00000 -0.00013 -0.00013 2.02783 R13 2.58723 0.00054 0.00000 0.00064 0.00070 2.58793 R14 5.17379 -0.00054 0.00000 0.04538 0.04609 5.21988 R15 6.25616 0.00006 0.00000 0.18064 0.18082 6.43698 R16 7.89201 -0.00003 0.00000 0.21738 0.21659 8.10859 R17 2.02960 0.00001 0.00000 0.00000 0.00000 2.02961 R18 2.00948 -0.00008 0.00000 -0.00034 -0.00034 2.00914 R19 2.59529 -0.00036 0.00000 -0.00768 -0.00770 2.58760 R20 2.79966 -0.00021 0.00000 -0.00308 -0.00310 2.79656 R21 2.00931 0.00008 0.00000 0.00073 0.00073 2.01004 R22 2.80031 0.00020 0.00000 0.00295 0.00296 2.80328 R23 2.63861 -0.00025 0.00000 -0.00043 -0.00043 2.63819 R24 2.25055 0.00031 0.00000 0.00039 0.00039 2.25094 R25 2.63653 0.00025 0.00000 -0.00210 -0.00208 2.63445 R26 2.25082 0.00022 0.00000 -0.00161 -0.00139 2.24942 A1 1.94777 0.00002 0.00000 0.00228 0.00238 1.95016 A2 1.89340 0.00002 0.00000 0.00233 0.00288 1.89628 A3 1.96422 0.00012 0.00000 0.00181 0.00117 1.96539 A4 1.85417 -0.00002 0.00000 -0.00113 -0.00148 1.85269 A5 1.94702 -0.00020 0.00000 -0.00123 -0.00084 1.94619 A6 1.85032 0.00006 0.00000 -0.00448 -0.00453 1.84578 A7 1.96624 -0.00004 0.00000 -0.00041 -0.00036 1.96588 A8 1.89337 0.00005 0.00000 0.00203 0.00212 1.89549 A9 1.94940 0.00005 0.00000 -0.01038 -0.01040 1.93899 A10 1.84904 -0.00007 0.00000 -0.00045 -0.00051 1.84853 A11 1.94362 0.00008 0.00000 0.00679 0.00635 1.94997 A12 1.85510 -0.00008 0.00000 0.00312 0.00352 1.85863 A13 2.08249 0.00023 0.00000 0.00295 0.00290 2.08539 A14 2.02541 -0.00003 0.00000 0.00017 0.00018 2.02559 A15 2.09541 -0.00014 0.00000 -0.00206 -0.00201 2.09340 A16 2.07632 -0.00003 0.00000 0.00252 0.00236 2.07867 A17 2.09701 -0.00002 0.00000 -0.00095 -0.00088 2.09612 A18 2.08321 0.00006 0.00000 -0.00086 -0.00078 2.08243 A19 2.08350 0.00001 0.00000 0.00050 0.00047 2.08397 A20 2.07866 -0.00012 0.00000 -0.00232 -0.00232 2.07634 A21 2.09408 0.00009 0.00000 0.00275 0.00276 2.09684 A22 2.14790 -0.00001 0.00000 -0.00712 -0.00834 2.13957 A23 1.55092 -0.00005 0.00000 -0.03728 -0.03744 1.51348 A24 1.56827 -0.00013 0.00000 -0.04462 -0.04462 1.52365 A25 2.09279 -0.00015 0.00000 -0.00396 -0.00383 2.08896 A26 2.02345 0.00004 0.00000 0.00128 0.00118 2.02463 A27 2.09450 0.00009 0.00000 0.00173 0.00169 2.09619 A28 2.21127 -0.00024 0.00000 -0.00903 -0.00904 2.20223 A29 2.08837 0.00014 0.00000 0.01220 0.01224 2.10061 A30 1.88620 0.00013 0.00000 -0.00028 -0.00033 1.88587 A31 2.20651 0.00012 0.00000 0.00652 0.00654 2.21305 A32 1.88285 0.00014 0.00000 0.00246 0.00245 1.88531 A33 2.08755 -0.00014 0.00000 -0.00964 -0.00965 2.07790 A34 1.86135 -0.00008 0.00000 0.00122 0.00120 1.86254 A35 2.28877 -0.00007 0.00000 -0.00021 -0.00020 2.28857 A36 2.13286 0.00015 0.00000 -0.00096 -0.00095 2.13191 A37 1.42767 -0.00001 0.00000 -0.02201 -0.02155 1.40612 A38 0.85288 -0.00010 0.00000 -0.00712 -0.00698 0.84590 A39 1.86338 -0.00039 0.00000 -0.00327 -0.00332 1.86006 A40 2.28786 0.00002 0.00000 -0.01051 -0.01048 2.27738 A41 2.13194 0.00037 0.00000 0.01376 0.01377 2.14570 A42 1.92142 0.00023 0.00000 0.00018 0.00019 1.92161 A43 0.55878 -0.00003 0.00000 -0.03496 -0.03505 0.52373 A44 1.12609 0.00019 0.00000 -0.03421 -0.03515 1.09094 D1 2.16563 0.00007 0.00000 0.03738 0.03755 2.20319 D2 -2.07623 0.00000 0.00000 0.03788 0.03807 -2.03816 D3 -0.03727 -0.00004 0.00000 0.03697 0.03768 0.00041 D4 -2.08064 0.00007 0.00000 0.03873 0.03889 -2.04175 D5 -0.03932 0.00000 0.00000 0.03924 0.03940 0.00008 D6 1.99964 -0.00004 0.00000 0.03832 0.03901 2.03865 D7 -0.03892 0.00023 0.00000 0.03576 0.03582 -0.00310 D8 2.00240 0.00015 0.00000 0.03626 0.03633 2.03874 D9 -2.24182 0.00011 0.00000 0.03534 0.03595 -2.20588 D10 -0.76497 0.00004 0.00000 0.00476 0.00563 -0.75935 D11 -0.54517 0.00011 0.00000 -0.00675 -0.00541 -0.55059 D12 -2.82556 0.00002 0.00000 0.00141 0.00177 -2.82379 D13 -2.60576 0.00008 0.00000 -0.01010 -0.00928 -2.61503 D14 1.44896 0.00006 0.00000 0.00801 0.00841 1.45738 D15 1.66877 0.00012 0.00000 -0.00350 -0.00263 1.66614 D16 -0.54103 -0.00012 0.00000 -0.02738 -0.02750 -0.56853 D17 3.00001 -0.00011 0.00000 -0.02535 -0.02543 2.97458 D18 -2.74599 -0.00009 0.00000 -0.03089 -0.03096 -2.77695 D19 0.79505 -0.00007 0.00000 -0.02886 -0.02889 0.76617 D20 1.52616 0.00000 0.00000 -0.02636 -0.02621 1.49995 D21 -1.21599 0.00002 0.00000 -0.02433 -0.02414 -1.24012 D22 0.60031 -0.00008 0.00000 -0.02630 -0.02622 0.57409 D23 -2.95933 0.00004 0.00000 -0.02420 -0.02408 -2.98341 D24 -1.46716 -0.00007 0.00000 -0.02826 -0.02828 -1.49544 D25 1.25638 0.00004 0.00000 -0.02616 -0.02614 1.23024 D26 2.80632 0.00003 0.00000 -0.03509 -0.03537 2.77095 D27 -0.75333 0.00014 0.00000 -0.03299 -0.03322 -0.78655 D28 1.76762 0.00020 0.00000 0.07582 0.07557 1.84320 D29 -0.44761 0.00015 0.00000 0.07917 0.07925 -0.36836 D30 -2.45357 0.00023 0.00000 0.07451 0.07460 -2.37897 D31 -0.61234 0.00008 0.00000 0.00229 0.00225 -0.61010 D32 2.77672 0.00005 0.00000 -0.00085 -0.00081 2.77590 D33 2.96426 -0.00007 0.00000 -0.00050 -0.00057 2.96369 D34 0.07014 -0.00010 0.00000 -0.00364 -0.00363 0.06651 D35 -2.90003 -0.00005 0.00000 0.00432 0.00442 -2.89561 D36 -0.00569 -0.00010 0.00000 0.00890 0.00897 0.00329 D37 -0.00392 -0.00003 0.00000 0.00741 0.00744 0.00351 D38 2.89042 -0.00008 0.00000 0.01199 0.01199 2.90241 D39 0.60141 0.00005 0.00000 0.00349 0.00361 0.60502 D40 -2.95593 0.00003 0.00000 0.00120 0.00127 -2.95466 D41 -2.78895 -0.00001 0.00000 0.00777 0.00786 -2.78110 D42 -0.06311 -0.00003 0.00000 0.00548 0.00551 -0.05760 D43 -1.33523 -0.00006 0.00000 -0.05042 -0.04945 -1.38468 D44 -0.87740 -0.00024 0.00000 -0.08964 -0.08947 -0.96686 D45 -0.76373 -0.00030 0.00000 -0.01592 -0.01621 -0.77994 D46 -2.87294 0.00021 0.00000 -0.04021 -0.04050 -2.91344 D47 0.93437 -0.00001 0.00000 0.03758 0.03812 0.97249 D48 -0.01464 0.00005 0.00000 -0.00004 -0.00001 -0.01465 D49 -2.66811 -0.00016 0.00000 0.00438 0.00442 -2.66369 D50 2.65849 0.00017 0.00000 0.01029 0.01030 2.66879 D51 0.00501 -0.00004 0.00000 0.01472 0.01472 0.01974 D52 2.78513 -0.00005 0.00000 -0.01060 -0.01057 2.77456 D53 -0.37877 0.00010 0.00000 -0.00821 -0.00817 -0.38694 D54 0.07324 -0.00004 0.00000 -0.01370 -0.01372 0.05952 D55 -3.09067 0.00011 0.00000 -0.01130 -0.01131 -3.10198 D56 -0.82304 0.00004 0.00000 0.00932 0.00924 -0.81379 D57 -0.08163 0.00013 0.00000 -0.01056 -0.01055 -0.09218 D58 3.06400 0.00032 0.00000 -0.00508 -0.00494 3.05906 D59 2.76751 -0.00023 0.00000 0.00837 0.00828 2.77579 D60 -2.77427 -0.00014 0.00000 -0.01151 -0.01151 -2.78578 D61 0.37136 0.00005 0.00000 -0.00603 -0.00590 0.36547 D62 -0.12722 0.00011 0.00000 0.00684 0.00686 -0.12036 D63 3.03423 -0.00002 0.00000 0.00469 0.00471 3.03894 D64 1.22217 0.00020 0.00000 -0.03438 -0.03399 1.18818 D65 0.13036 -0.00015 0.00000 0.00157 0.00153 0.13189 D66 -3.01483 -0.00033 0.00000 -0.00337 -0.00362 -3.01845 D67 1.67923 -0.00003 0.00000 0.03335 0.03303 1.71226 D68 -1.45779 0.00019 0.00000 0.03959 0.03948 -1.41831 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.137923 0.001800 NO RMS Displacement 0.031298 0.001200 NO Predicted change in Energy=-1.184660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231712 -1.423790 0.753985 2 6 0 -2.677975 -0.874935 -0.596963 3 6 0 -2.865678 0.627287 -0.739313 4 6 0 -2.808413 1.421342 0.373076 5 6 0 -3.304653 0.930050 1.586668 6 1 0 -2.643861 1.041027 -1.705301 7 1 0 -1.607159 -1.044968 -0.626643 8 1 0 -3.096531 -1.410876 -1.434650 9 1 0 -3.928130 -2.235344 0.600737 10 1 0 -2.406725 -1.837657 1.324617 11 1 0 -2.602230 2.469975 0.275720 12 1 0 -3.474490 1.609177 2.399960 13 6 0 -3.829910 -0.334098 1.625300 14 1 0 -4.368488 -0.667366 2.492703 15 6 0 -5.611577 0.188267 0.304272 16 1 0 -6.031423 0.753347 1.101013 17 6 0 -5.120708 0.689911 -0.871474 18 1 0 -5.096970 1.711173 -1.167858 19 6 0 -6.052962 -1.203053 0.060462 20 6 0 -5.259258 -0.358977 -1.911282 21 8 0 -5.726649 -1.501633 -1.263689 22 8 0 -6.569936 -1.998553 0.780706 23 8 0 -5.031693 -0.324264 -3.079154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559784 0.000000 3 C 2.563365 1.520581 0.000000 4 C 2.901560 2.496173 1.367923 0.000000 5 C 2.497848 2.901541 2.386326 1.400152 0.000000 6 H 3.531144 2.213704 1.074019 2.119285 3.359467 7 H 2.165366 1.084637 2.095948 2.919783 3.417736 8 H 2.192844 1.078954 2.165847 3.372291 3.827742 9 H 1.080326 2.201838 3.334546 3.831050 3.373500 10 H 1.085131 2.166306 3.247522 3.418751 2.921498 11 H 3.973209 3.457707 2.120188 1.073136 2.140876 12 H 3.459345 3.973260 3.345115 2.141774 1.073081 13 C 1.518045 2.560842 2.728626 2.386019 1.369473 14 H 2.210787 3.528025 3.792162 3.359963 2.122353 15 C 2.909421 3.247868 2.970146 3.063157 2.741656 16 H 3.563529 4.096344 3.663964 3.371038 2.775312 17 C 3.267744 2.913939 2.259767 2.725913 3.065645 18 H 4.123186 3.586838 2.517364 2.774161 3.377863 19 C 2.913615 3.454042 3.761457 4.184766 3.799030 20 C 3.514032 2.942222 2.841734 3.794004 4.209243 21 O 3.209639 3.183031 3.604501 4.442846 4.461354 22 O 3.387449 4.278768 4.788217 5.100088 4.459637 23 O 4.375139 3.464751 3.327450 4.461839 5.130874 6 7 8 9 10 6 H 0.000000 7 H 2.567027 0.000000 8 H 2.507986 1.733491 0.000000 9 H 4.207347 2.882770 2.348214 0.000000 10 H 4.186103 2.252793 2.876027 1.731136 0.000000 11 H 2.442963 3.762877 4.269743 4.899355 4.437804 12 H 4.226808 4.437536 4.895693 4.268880 3.765256 13 C 3.793492 3.243024 3.325747 2.161970 2.092022 14 H 4.849348 4.183041 4.194614 2.496399 2.565642 15 C 3.684144 4.292182 3.450589 2.965768 3.926391 16 H 4.408370 5.078664 4.441513 3.688684 4.461136 17 C 2.636915 3.926164 2.971155 3.485221 4.310118 18 H 2.599169 4.479732 3.717543 4.479856 5.103337 19 C 4.446997 4.501362 3.319493 2.423310 3.910992 20 C 2.973674 3.931756 2.451746 3.406303 4.560097 21 O 4.020413 4.193396 2.637231 2.692413 4.223049 22 O 5.552778 5.245866 4.161456 2.658496 4.201673 23 O 3.074611 4.273366 2.762241 4.290883 5.345467 11 12 13 14 15 11 H 0.000000 12 H 2.452387 0.000000 13 C 3.345353 2.121966 0.000000 14 H 4.228189 2.447546 1.074021 0.000000 15 C 3.776661 3.313311 2.278665 2.658309 0.000000 16 H 3.922662 2.992928 2.510791 2.592408 1.063194 17 C 3.290503 3.775892 2.991426 3.704824 1.369298 18 H 2.980507 3.920735 3.686503 4.425815 2.179731 19 C 5.044305 4.475534 2.854078 3.006694 1.479877 20 C 4.454856 5.064172 3.814586 4.503739 2.309175 21 O 5.282560 5.307700 3.647878 4.080574 2.308139 22 O 5.997119 5.021901 3.315342 3.090206 2.434671 23 O 4.996523 6.015294 4.855540 5.621668 3.470811 16 17 18 19 20 16 H 0.000000 17 C 2.173506 0.000000 18 H 2.634085 1.063665 0.000000 19 C 2.216012 2.306710 3.303847 0.000000 20 C 3.302639 1.483430 2.205570 2.286964 0.000000 21 O 3.281712 2.307349 3.275332 1.396068 1.394093 22 O 2.822330 3.472434 4.441688 1.191148 3.413632 23 O 4.431083 2.431116 2.792905 3.416497 1.190342 21 22 23 21 O 0.000000 22 O 2.266630 0.000000 23 O 2.272680 4.479727 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 0.983604 -0.807977 -1.416622 2 6 0 0.926243 0.750041 -1.463709 3 6 0 1.326833 1.390590 -0.144092 4 6 0 2.270159 0.784537 0.639521 5 6 0 2.323308 -0.613941 0.682613 6 1 0 1.163647 2.449170 -0.064750 7 1 0 1.646156 1.100854 -2.195209 8 1 0 -0.040928 1.093158 -1.796864 9 1 0 0.048516 -1.252263 -1.725367 10 1 0 1.729205 -1.149383 -2.127279 11 1 0 2.804303 1.353570 1.376075 12 1 0 2.894238 -1.095966 1.452804 13 6 0 1.430700 -1.334911 -0.064991 14 1 0 1.337783 -2.394848 0.081369 15 6 0 -0.377490 -0.668483 1.151002 16 1 0 -0.049752 -1.272910 1.961950 17 6 0 -0.410872 0.700158 1.124857 18 1 0 -0.127966 1.359504 1.910103 19 6 0 -1.405152 -1.170302 0.211787 20 6 0 -1.482149 1.115225 0.186429 21 8 0 -1.966695 -0.050653 -0.404705 22 8 0 -1.747225 -2.279475 -0.055712 23 8 0 -1.900620 2.197565 -0.078783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019655 0.8964966 0.6839959 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5027170949 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.012899 0.000266 -0.016083 Ang= 2.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603468828 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0019 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 0.000254437 -0.000329167 0.000268595 2 6 -0.001468794 -0.000151401 0.000400161 3 6 0.001712990 -0.000763848 -0.000487398 4 6 -0.000051827 0.000500698 0.001180638 5 6 -0.000464130 -0.001614268 -0.000663496 6 1 -0.000185164 -0.000233253 -0.000157250 7 1 -0.000146542 -0.000193204 -0.000102319 8 1 0.000205885 0.000561550 -0.000655698 9 1 0.000444054 0.000922338 0.000179215 10 1 0.000183151 -0.000109690 -0.000482572 11 1 -0.000317481 0.000100700 -0.000067642 12 1 -0.000199136 0.000085724 -0.000123867 13 6 0.001167314 0.001236581 0.000344298 14 1 -0.000134541 0.000108021 -0.000094018 15 6 -0.001212787 0.001595291 0.000867115 16 1 -0.000165128 -0.001125836 0.000593207 17 6 -0.001150119 0.000061201 -0.002325704 18 1 0.000732956 0.000112502 0.000909079 19 6 -0.000433138 -0.000377530 0.001143587 20 6 0.001249060 0.002573872 0.002110144 21 8 -0.000072508 -0.000524836 -0.001594238 22 8 -0.000060190 -0.000125848 -0.000166837 23 8 0.000111640 -0.002309595 -0.001075000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573872 RMS 0.000892635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508913 RMS 0.000603896 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30094 0.00019 0.00488 0.00952 0.01631 Eigenvalues --- 0.01958 0.02241 0.02423 0.02832 0.03468 Eigenvalues --- 0.03707 0.04265 0.04531 0.04615 0.04784 Eigenvalues --- 0.05315 0.05503 0.05594 0.06874 0.07128 Eigenvalues --- 0.07286 0.07777 0.08687 0.09358 0.09694 Eigenvalues --- 0.10900 0.11084 0.11817 0.12189 0.12454 Eigenvalues --- 0.14854 0.15931 0.17657 0.18715 0.19480 Eigenvalues --- 0.19914 0.22164 0.22730 0.23969 0.25772 Eigenvalues --- 0.27374 0.29159 0.30705 0.33714 0.34489 Eigenvalues --- 0.34749 0.37644 0.39594 0.40197 0.40592 Eigenvalues --- 0.40643 0.40683 0.40741 0.40877 0.41048 Eigenvalues --- 0.42365 0.43119 0.45738 0.53098 0.63140 Eigenvalues --- 0.66379 0.72584 0.81907 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 A44 1 -0.31803 -0.25118 0.21166 0.19943 0.19546 D64 D31 R19 R8 D22 1 0.19007 0.18346 -0.18218 -0.17918 -0.16514 RFO step: Lambda0=4.124676041D-05 Lambda=-2.03511315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823432 RMS(Int)= 0.00006387 Iteration 2 RMS(Cart)= 0.00008193 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94757 -0.00026 0.00000 -0.00123 -0.00124 2.94633 R2 2.04152 -0.00030 0.00000 -0.00136 -0.00135 2.04017 R3 2.05060 -0.00007 0.00000 -0.00067 -0.00067 2.04994 R4 2.86869 -0.00012 0.00000 0.00044 0.00044 2.86913 R5 2.87348 -0.00080 0.00000 -0.00292 -0.00292 2.87056 R6 2.04967 -0.00011 0.00000 0.00024 0.00024 2.04991 R7 2.03893 -0.00012 0.00000 -0.00119 -0.00119 2.03773 R8 2.58500 0.00070 0.00000 0.00556 0.00556 2.59056 R9 2.02960 0.00001 0.00000 -0.00027 -0.00027 2.02933 R10 2.64590 -0.00032 0.00000 -0.00296 -0.00295 2.64296 R11 2.02793 0.00004 0.00000 -0.00010 -0.00010 2.02783 R12 2.02783 -0.00001 0.00000 0.00007 0.00007 2.02790 R13 2.58793 -0.00141 0.00000 -0.00005 -0.00005 2.58788 R14 5.21988 -0.00025 0.00000 -0.04251 -0.04250 5.17737 R15 6.43698 0.00073 0.00000 -0.02823 -0.02816 6.40881 R16 8.10859 -0.00044 0.00000 -0.04441 -0.04447 8.06413 R17 2.02961 -0.00004 0.00000 -0.00002 -0.00002 2.02958 R18 2.00914 -0.00009 0.00000 -0.00002 -0.00002 2.00912 R19 2.58760 0.00224 0.00000 0.00930 0.00930 2.59690 R20 2.79656 0.00037 0.00000 0.00210 0.00210 2.79866 R21 2.01004 -0.00013 0.00000 -0.00030 -0.00030 2.00973 R22 2.80328 0.00037 0.00000 -0.00337 -0.00337 2.79991 R23 2.63819 0.00050 0.00000 0.00101 0.00101 2.63920 R24 2.25094 0.00001 0.00000 0.00006 0.00006 2.25100 R25 2.63445 0.00008 0.00000 0.00069 0.00069 2.63514 R26 2.24942 0.00171 0.00000 0.00327 0.00331 2.25273 A1 1.95016 -0.00047 0.00000 -0.00121 -0.00125 1.94890 A2 1.89628 -0.00015 0.00000 -0.00166 -0.00164 1.89464 A3 1.96539 -0.00007 0.00000 -0.00123 -0.00124 1.96415 A4 1.85269 -0.00008 0.00000 0.00275 0.00276 1.85545 A5 1.94619 0.00060 0.00000 -0.00295 -0.00292 1.94326 A6 1.84578 0.00018 0.00000 0.00493 0.00493 1.85071 A7 1.96588 0.00016 0.00000 0.00051 0.00051 1.96640 A8 1.89549 -0.00011 0.00000 -0.00148 -0.00147 1.89402 A9 1.93899 0.00025 0.00000 0.00274 0.00270 1.94170 A10 1.84853 -0.00014 0.00000 0.00176 0.00175 1.85029 A11 1.94997 -0.00009 0.00000 -0.00337 -0.00336 1.94662 A12 1.85863 -0.00010 0.00000 -0.00023 -0.00021 1.85841 A13 2.08539 -0.00004 0.00000 0.00106 0.00104 2.08643 A14 2.02559 -0.00013 0.00000 -0.00060 -0.00061 2.02498 A15 2.09340 0.00031 0.00000 0.00272 0.00272 2.09612 A16 2.07867 -0.00031 0.00000 -0.00259 -0.00259 2.07608 A17 2.09612 0.00011 0.00000 0.00022 0.00022 2.09634 A18 2.08243 0.00016 0.00000 0.00150 0.00150 2.08393 A19 2.08397 -0.00025 0.00000 0.00080 0.00080 2.08477 A20 2.07634 0.00045 0.00000 0.00090 0.00090 2.07724 A21 2.09684 -0.00020 0.00000 -0.00149 -0.00149 2.09535 A22 2.13957 0.00066 0.00000 0.01121 0.01118 2.15075 A23 1.51348 0.00069 0.00000 0.00262 0.00257 1.51606 A24 1.52365 0.00052 0.00000 0.00514 0.00513 1.52878 A25 2.08896 0.00011 0.00000 -0.00133 -0.00134 2.08762 A26 2.02463 0.00011 0.00000 -0.00030 -0.00031 2.02432 A27 2.09619 -0.00012 0.00000 -0.00095 -0.00096 2.09523 A28 2.20223 0.00118 0.00000 0.01092 0.01084 2.21307 A29 2.10061 -0.00101 0.00000 -0.01636 -0.01633 2.08427 A30 1.88587 -0.00005 0.00000 -0.00052 -0.00056 1.88531 A31 2.21305 -0.00062 0.00000 -0.00721 -0.00721 2.20585 A32 1.88531 -0.00039 0.00000 -0.00172 -0.00174 1.88356 A33 2.07790 0.00102 0.00000 0.01021 0.01022 2.08812 A34 1.86254 -0.00018 0.00000 -0.00033 -0.00034 1.86220 A35 2.28857 0.00033 0.00000 0.00038 0.00038 2.28895 A36 2.13191 -0.00015 0.00000 -0.00003 -0.00002 2.13189 A37 1.40612 0.00008 0.00000 0.00287 0.00292 1.40904 A38 0.84590 0.00154 0.00000 0.01279 0.01279 0.85869 A39 1.86006 0.00014 0.00000 0.00348 0.00343 1.86349 A40 2.27738 0.00190 0.00000 0.00916 0.00915 2.28653 A41 2.14570 -0.00203 0.00000 -0.01261 -0.01255 2.13315 A42 1.92161 0.00054 0.00000 0.00075 0.00073 1.92234 A43 0.52373 -0.00012 0.00000 0.00407 0.00407 0.52780 A44 1.09094 0.00135 0.00000 0.00962 0.00953 1.10047 D1 2.20319 0.00052 0.00000 0.00091 0.00092 2.20410 D2 -2.03816 0.00037 0.00000 0.00243 0.00244 -2.03572 D3 0.00041 0.00032 0.00000 0.00283 0.00284 0.00325 D4 -2.04175 0.00005 0.00000 0.00255 0.00255 -2.03920 D5 0.00008 -0.00010 0.00000 0.00408 0.00408 0.00416 D6 2.03865 -0.00015 0.00000 0.00447 0.00448 2.04313 D7 -0.00310 0.00014 0.00000 0.00686 0.00685 0.00375 D8 2.03874 -0.00001 0.00000 0.00838 0.00838 2.04712 D9 -2.20588 -0.00006 0.00000 0.00878 0.00878 -2.19710 D10 -0.75935 -0.00048 0.00000 -0.00106 -0.00105 -0.76039 D11 -0.55059 0.00005 0.00000 0.00299 0.00301 -0.54758 D12 -2.82379 0.00000 0.00000 -0.00008 -0.00007 -2.82386 D13 -2.61503 0.00053 0.00000 0.00398 0.00399 -2.61104 D14 1.45738 -0.00047 0.00000 -0.00602 -0.00601 1.45137 D15 1.66614 0.00007 0.00000 -0.00196 -0.00195 1.66419 D16 -0.56853 0.00008 0.00000 -0.00830 -0.00830 -0.57684 D17 2.97458 -0.00014 0.00000 -0.00135 -0.00136 2.97322 D18 -2.77695 0.00028 0.00000 -0.00330 -0.00328 -2.78023 D19 0.76617 0.00006 0.00000 0.00365 0.00367 0.76983 D20 1.49995 -0.00002 0.00000 -0.00789 -0.00788 1.49207 D21 -1.24012 -0.00025 0.00000 -0.00094 -0.00094 -1.24106 D22 0.57409 -0.00047 0.00000 -0.00317 -0.00316 0.57093 D23 -2.98341 -0.00004 0.00000 0.00543 0.00543 -2.97798 D24 -1.49544 -0.00033 0.00000 -0.00275 -0.00276 -1.49820 D25 1.23024 0.00010 0.00000 0.00584 0.00583 1.23607 D26 2.77095 -0.00008 0.00000 -0.00179 -0.00181 2.76914 D27 -0.78655 0.00035 0.00000 0.00680 0.00677 -0.77978 D28 1.84320 -0.00018 0.00000 -0.00877 -0.00879 1.83441 D29 -0.36836 -0.00052 0.00000 -0.00898 -0.00898 -0.37734 D30 -2.37897 -0.00024 0.00000 -0.00921 -0.00922 -2.38819 D31 -0.61010 0.00030 0.00000 0.00015 0.00014 -0.60996 D32 2.77590 0.00042 0.00000 0.00395 0.00395 2.77985 D33 2.96369 -0.00003 0.00000 -0.00797 -0.00798 2.95571 D34 0.06651 0.00009 0.00000 -0.00417 -0.00418 0.06233 D35 -2.89561 0.00009 0.00000 -0.00213 -0.00213 -2.89774 D36 0.00329 0.00005 0.00000 -0.00136 -0.00136 0.00193 D37 0.00351 -0.00004 0.00000 -0.00608 -0.00608 -0.00257 D38 2.90241 -0.00007 0.00000 -0.00531 -0.00532 2.89710 D39 0.60502 -0.00027 0.00000 0.00525 0.00526 0.61028 D40 -2.95466 0.00002 0.00000 -0.00184 -0.00183 -2.95649 D41 -2.78110 -0.00031 0.00000 0.00635 0.00636 -2.77474 D42 -0.05760 -0.00002 0.00000 -0.00073 -0.00073 -0.05833 D43 -1.38468 -0.00011 0.00000 0.00067 0.00070 -1.38398 D44 -0.96686 -0.00010 0.00000 0.01563 0.01568 -0.95118 D45 -0.77994 -0.00251 0.00000 0.00462 0.00460 -0.77534 D46 -2.91344 -0.00147 0.00000 0.01224 0.01218 -2.90126 D47 0.97249 -0.00014 0.00000 -0.00807 -0.00805 0.96444 D48 -0.01465 0.00034 0.00000 0.01186 0.01192 -0.00273 D49 -2.66369 -0.00001 0.00000 0.00585 0.00596 -2.65774 D50 2.66879 0.00027 0.00000 -0.00670 -0.00675 2.66204 D51 0.01974 -0.00008 0.00000 -0.01271 -0.01271 0.00703 D52 2.77456 0.00043 0.00000 -0.00438 -0.00427 2.77030 D53 -0.38694 0.00046 0.00000 -0.00324 -0.00317 -0.39011 D54 0.05952 -0.00016 0.00000 0.00473 0.00474 0.06426 D55 -3.10198 -0.00013 0.00000 0.00588 0.00584 -3.09614 D56 -0.81379 -0.00153 0.00000 0.00106 0.00103 -0.81277 D57 -0.09218 0.00028 0.00000 0.01616 0.01617 -0.07601 D58 3.05906 -0.00012 0.00000 0.01319 0.01317 3.07223 D59 2.77579 -0.00135 0.00000 0.00099 0.00098 2.77678 D60 -2.78578 0.00046 0.00000 0.01610 0.01612 -2.76965 D61 0.36547 0.00006 0.00000 0.01313 0.01313 0.37859 D62 -0.12036 0.00029 0.00000 0.00582 0.00580 -0.11456 D63 3.03894 0.00026 0.00000 0.00479 0.00482 3.04376 D64 1.18818 0.00094 0.00000 -0.00186 -0.00187 1.18631 D65 0.13189 -0.00031 0.00000 -0.01303 -0.01307 0.11882 D66 -3.01845 0.00007 0.00000 -0.01020 -0.01026 -3.02871 D67 1.71226 0.00093 0.00000 -0.01167 -0.01170 1.70057 D68 -1.41831 0.00046 0.00000 -0.01516 -0.01519 -1.43350 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.041211 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-8.181640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230210 -1.421737 0.749384 2 6 0 -2.675234 -0.871666 -0.599804 3 6 0 -2.860617 0.629436 -0.740521 4 6 0 -2.806889 1.424656 0.374830 5 6 0 -3.308532 0.930658 1.583292 6 1 0 -2.642409 1.042509 -1.707455 7 1 0 -1.604780 -1.044961 -0.628300 8 1 0 -3.093527 -1.402599 -1.439993 9 1 0 -3.926123 -2.232222 0.593255 10 1 0 -2.404796 -1.834506 1.319524 11 1 0 -2.602970 2.473789 0.278680 12 1 0 -3.480563 1.606624 2.398805 13 6 0 -3.835964 -0.332705 1.616700 14 1 0 -4.376949 -0.666903 2.482231 15 6 0 -5.603111 0.186132 0.311256 16 1 0 -6.027726 0.742184 1.111794 17 6 0 -5.113129 0.687808 -0.870574 18 1 0 -5.088958 1.710934 -1.159838 19 6 0 -6.061099 -1.200644 0.065440 20 6 0 -5.254530 -0.363100 -1.905405 21 8 0 -5.740725 -1.499899 -1.260573 22 8 0 -6.586417 -1.991675 0.784618 23 8 0 -5.021872 -0.346072 -3.074452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559130 0.000000 3 C 2.561977 1.519037 0.000000 4 C 2.901973 2.498067 1.370865 0.000000 5 C 2.497059 2.900922 2.385680 1.398592 0.000000 6 H 3.529033 2.211794 1.073874 2.123441 3.359351 7 H 2.163792 1.084765 2.096026 2.924097 3.420085 8 H 2.193722 1.078322 2.161637 3.371812 3.824992 9 H 1.079609 2.199824 3.332168 3.830554 3.371261 10 H 1.084779 2.164260 3.243851 3.417054 2.921034 11 H 3.973678 3.459628 2.122920 1.073083 2.140346 12 H 3.457490 3.972673 3.345833 2.140893 1.073120 13 C 1.518278 2.559427 2.726447 2.385279 1.369448 14 H 2.210779 3.526571 3.790236 3.358697 2.121747 15 C 2.899631 3.243676 2.970526 3.058896 2.727175 16 H 3.555277 4.095520 3.670744 3.373822 2.766197 17 C 3.258808 2.906650 2.257019 2.722631 3.055651 18 H 4.112627 3.579040 2.512164 2.764959 3.362069 19 C 2.920718 3.466246 3.773838 4.192589 3.797756 20 C 3.502355 2.935303 2.841285 3.792953 4.199014 21 O 3.216943 3.198208 3.619329 4.453646 4.462145 22 O 3.404437 4.297488 4.803942 5.111172 4.463456 23 O 4.357617 3.450629 3.327142 4.465330 5.124465 6 7 8 9 10 6 H 0.000000 7 H 2.568809 0.000000 8 H 2.500719 1.732951 0.000000 9 H 4.202980 2.879308 2.348528 0.000000 10 H 4.182855 2.248873 2.876774 1.732074 0.000000 11 H 2.448438 3.768368 4.268591 4.898594 4.436669 12 H 4.228723 4.439914 4.893015 4.265591 3.763442 13 C 3.790223 3.244305 3.322538 2.159568 2.095700 14 H 4.846048 4.183689 4.191928 2.494333 2.569936 15 C 3.684335 4.287774 3.448036 2.956391 3.915202 16 H 4.415736 5.077821 4.440860 3.678683 4.450630 17 C 2.632611 3.920421 2.961897 3.475393 4.300427 18 H 2.594663 4.474035 3.708682 4.469228 5.091376 19 C 4.456717 4.512681 3.333706 2.429169 3.917022 20 C 2.972893 3.926399 2.442765 3.391398 4.548207 21 O 4.032754 4.208655 2.655055 2.695506 4.230518 22 O 5.565240 5.263964 4.182844 2.677993 4.218623 23 O 3.075497 4.260120 2.739748 4.267352 5.326495 11 12 13 14 15 11 H 0.000000 12 H 2.452973 0.000000 13 C 3.344695 2.121083 0.000000 14 H 4.226889 2.445280 1.074010 0.000000 15 C 3.772967 3.298616 2.257474 2.635199 0.000000 16 H 3.927020 2.981894 2.492818 2.566844 1.063181 17 C 3.288071 3.768068 2.976430 3.690326 1.374221 18 H 2.971770 3.906630 3.668191 4.407463 2.180250 19 C 5.050306 4.470404 2.847974 2.993680 1.480989 20 C 4.455214 5.054997 3.797168 4.484840 2.310141 21 O 5.291976 5.305645 3.642686 4.069686 2.309174 22 O 6.005347 5.019928 3.318062 3.085231 2.435941 23 O 5.004617 6.012088 4.838746 5.603176 3.476219 16 17 18 19 20 16 H 0.000000 17 C 2.183856 0.000000 18 H 2.641982 1.063506 0.000000 19 C 2.206933 2.311065 3.305095 0.000000 20 C 3.304992 1.481647 2.210181 2.288288 0.000000 21 O 3.276802 2.309121 3.277865 1.396604 1.394456 22 O 2.809478 3.477049 4.442140 1.191179 3.415027 23 O 4.440799 2.436045 2.810965 3.416022 1.192095 21 22 23 21 O 0.000000 22 O 2.267123 0.000000 23 O 2.266765 4.477525 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 0.970617 -0.799099 -1.426757 2 6 0 0.937102 0.759400 -1.455798 3 6 0 1.350324 1.378577 -0.131660 4 6 0 2.285480 0.747447 0.647074 5 6 0 2.311515 -0.650634 0.674492 6 1 0 1.198426 2.437606 -0.038983 7 1 0 1.659833 1.106012 -2.186712 8 1 0 -0.024635 1.123680 -1.780050 9 1 0 0.028444 -1.223887 -1.738879 10 1 0 1.711040 -1.141826 -2.141640 11 1 0 2.827499 1.299107 1.390979 12 1 0 2.874852 -1.152971 1.437314 13 6 0 1.404098 -1.346824 -0.078700 14 1 0 1.293549 -2.406572 0.056242 15 6 0 -0.375751 -0.678450 1.138511 16 1 0 -0.060815 -1.304752 1.937832 17 6 0 -0.393947 0.695606 1.127388 18 1 0 -0.096233 1.336945 1.921803 19 6 0 -1.423137 -1.158064 0.207770 20 6 0 -1.461056 1.129878 0.195742 21 8 0 -1.975626 -0.024752 -0.392948 22 8 0 -1.785861 -2.259768 -0.063500 23 8 0 -1.868943 2.216973 -0.074337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034300 0.8964349 0.6836722 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6192375454 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004254 -0.000737 0.006626 Ang= -0.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603538479 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 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 -0.000027817 0.000026145 0.000002039 2 6 -0.000443299 -0.000239157 0.000522630 3 6 -0.001154244 0.000040090 0.000230474 4 6 -0.000338488 -0.000618330 0.001132158 5 6 0.001386703 0.001205614 -0.000881682 6 1 0.000225295 0.000042092 0.000004370 7 1 -0.000132574 -0.000108298 -0.000233923 8 1 0.000123769 0.000083807 -0.000907317 9 1 0.000310069 0.000242830 0.000114139 10 1 -0.000007101 -0.000063586 -0.000022876 11 1 -0.000042652 0.000021277 -0.000003846 12 1 -0.000150982 0.000226339 -0.000209912 13 6 -0.000888273 -0.000916995 -0.000495610 14 1 0.000131113 -0.000005881 0.000068146 15 6 0.000074511 -0.000059724 0.000730627 16 1 -0.000189423 0.000577147 -0.000338857 17 6 0.000061699 -0.000188733 0.000840400 18 1 0.000380217 -0.000121392 -0.000133391 19 6 0.000194985 -0.000584148 -0.000560670 20 6 -0.000603128 0.000594507 -0.002552794 21 8 0.000486801 -0.000082229 0.000847236 22 8 0.000084395 0.000136919 0.000047292 23 8 0.000518423 -0.000208294 0.001801370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552794 RMS 0.000607255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557496 RMS 0.000303071 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30245 -0.00398 0.00221 0.00936 0.01435 Eigenvalues --- 0.01908 0.02238 0.02414 0.02850 0.03414 Eigenvalues --- 0.03645 0.04245 0.04530 0.04639 0.04832 Eigenvalues --- 0.05328 0.05540 0.05651 0.06891 0.07128 Eigenvalues --- 0.07278 0.08134 0.08630 0.09515 0.09824 Eigenvalues --- 0.10958 0.11119 0.11822 0.12195 0.12543 Eigenvalues --- 0.14878 0.15945 0.17650 0.18730 0.19532 Eigenvalues --- 0.19937 0.22184 0.22735 0.23983 0.25837 Eigenvalues --- 0.27369 0.29170 0.30715 0.33728 0.34539 Eigenvalues --- 0.34823 0.37647 0.39594 0.40202 0.40592 Eigenvalues --- 0.40643 0.40684 0.40742 0.40878 0.41048 Eigenvalues --- 0.42395 0.43235 0.45749 0.53272 0.63277 Eigenvalues --- 0.66396 0.72780 0.82043 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 D64 1 0.31597 0.24674 -0.21646 -0.19610 -0.19257 A44 R19 D31 R8 A23 1 -0.18859 0.18353 -0.17991 0.17960 -0.16451 RFO step: Lambda0=6.140859453D-06 Lambda=-4.03709664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02911619 RMS(Int)= 0.00056756 Iteration 2 RMS(Cart)= 0.00076324 RMS(Int)= 0.00020254 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00020254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94633 -0.00028 0.00000 0.00274 0.00252 2.94885 R2 2.04017 -0.00048 0.00000 0.00286 0.00295 2.04312 R3 2.04994 0.00001 0.00000 -0.00026 -0.00026 2.04968 R4 2.86913 -0.00010 0.00000 -0.00014 -0.00016 2.86897 R5 2.87056 0.00013 0.00000 -0.00017 -0.00020 2.87037 R6 2.04991 -0.00011 0.00000 0.00013 0.00013 2.05004 R7 2.03773 -0.00031 0.00000 0.00303 0.00282 2.04056 R8 2.59056 -0.00011 0.00000 -0.00489 -0.00488 2.58568 R9 2.02933 0.00006 0.00000 0.00033 0.00033 2.02966 R10 2.64296 -0.00156 0.00000 -0.00192 -0.00187 2.64108 R11 2.02783 0.00001 0.00000 0.00013 0.00013 2.02796 R12 2.02790 0.00001 0.00000 -0.00014 -0.00014 2.02776 R13 2.58788 0.00098 0.00000 0.01093 0.01097 2.59885 R14 5.17737 -0.00093 0.00000 -0.18219 -0.18223 4.99514 R15 6.40881 0.00011 0.00000 -0.10875 -0.10810 6.30072 R16 8.06413 -0.00019 0.00000 -0.19439 -0.19495 7.86918 R17 2.02958 -0.00001 0.00000 -0.00003 -0.00003 2.02956 R18 2.00912 0.00012 0.00000 0.00110 0.00110 2.01022 R19 2.59690 -0.00014 0.00000 -0.00697 -0.00694 2.58996 R20 2.79866 0.00034 0.00000 0.00533 0.00527 2.80393 R21 2.00973 -0.00007 0.00000 -0.00063 -0.00063 2.00911 R22 2.79991 0.00040 0.00000 -0.00038 -0.00030 2.79961 R23 2.63920 -0.00010 0.00000 -0.00885 -0.00893 2.63027 R24 2.25100 -0.00010 0.00000 0.00016 0.00016 2.25116 R25 2.63514 0.00031 0.00000 0.00862 0.00864 2.64378 R26 2.25273 -0.00103 0.00000 -0.00684 -0.00629 2.24644 A1 1.94890 0.00011 0.00000 -0.00428 -0.00466 1.94424 A2 1.89464 0.00000 0.00000 -0.00070 -0.00047 1.89417 A3 1.96415 -0.00006 0.00000 -0.00095 -0.00103 1.96311 A4 1.85545 0.00008 0.00000 0.00227 0.00230 1.85776 A5 1.94326 -0.00024 0.00000 0.00489 0.00521 1.94847 A6 1.85071 0.00013 0.00000 -0.00100 -0.00111 1.84960 A7 1.96640 -0.00025 0.00000 -0.00173 -0.00165 1.96475 A8 1.89402 0.00004 0.00000 0.00370 0.00387 1.89789 A9 1.94170 0.00036 0.00000 0.00618 0.00558 1.94728 A10 1.85029 0.00024 0.00000 0.00513 0.00502 1.85531 A11 1.94662 -0.00015 0.00000 -0.00767 -0.00742 1.93920 A12 1.85841 -0.00024 0.00000 -0.00556 -0.00535 1.85306 A13 2.08643 0.00019 0.00000 0.00666 0.00652 2.09295 A14 2.02498 -0.00009 0.00000 -0.00189 -0.00198 2.02300 A15 2.09612 -0.00017 0.00000 0.00350 0.00349 2.09961 A16 2.07608 0.00017 0.00000 0.00233 0.00222 2.07830 A17 2.09634 -0.00008 0.00000 -0.00030 -0.00028 2.09607 A18 2.08393 -0.00009 0.00000 0.00057 0.00058 2.08451 A19 2.08477 -0.00017 0.00000 -0.00227 -0.00227 2.08251 A20 2.07724 -0.00014 0.00000 -0.00472 -0.00480 2.07244 A21 2.09535 0.00026 0.00000 0.00462 0.00463 2.09999 A22 2.15075 -0.00054 0.00000 0.03224 0.03204 2.18279 A23 1.51606 -0.00059 0.00000 0.00967 0.00937 1.52543 A24 1.52878 -0.00049 0.00000 0.01253 0.01240 1.54118 A25 2.08762 -0.00002 0.00000 -0.00398 -0.00410 2.08352 A26 2.02432 0.00000 0.00000 0.00009 0.00005 2.02437 A27 2.09523 0.00000 0.00000 -0.00206 -0.00203 2.09320 A28 2.21307 -0.00042 0.00000 -0.02040 -0.02045 2.19262 A29 2.08427 0.00064 0.00000 0.01038 0.01001 2.09429 A30 1.88531 -0.00024 0.00000 -0.00435 -0.00446 1.88085 A31 2.20585 0.00007 0.00000 0.00709 0.00686 2.21270 A32 1.88356 0.00034 0.00000 0.00839 0.00845 1.89202 A33 2.08812 -0.00040 0.00000 -0.00202 -0.00226 2.08585 A34 1.86220 0.00012 0.00000 0.00196 0.00193 1.86413 A35 2.28895 -0.00020 0.00000 -0.00612 -0.00611 2.28285 A36 2.13189 0.00009 0.00000 0.00420 0.00422 2.13610 A37 1.40904 -0.00027 0.00000 0.02357 0.02356 1.43260 A38 0.85869 -0.00057 0.00000 0.00709 0.00771 0.86640 A39 1.86349 -0.00038 0.00000 -0.00711 -0.00740 1.85608 A40 2.28653 0.00000 0.00000 0.00605 0.00548 2.29201 A41 2.13315 0.00038 0.00000 0.00087 0.00124 2.13439 A42 1.92234 0.00013 0.00000 0.00354 0.00360 1.92594 A43 0.52780 0.00002 0.00000 0.01950 0.01979 0.54759 A44 1.10047 -0.00022 0.00000 0.05434 0.05384 1.15431 D1 2.20410 -0.00028 0.00000 0.01354 0.01358 2.21769 D2 -2.03572 -0.00011 0.00000 0.02122 0.02130 -2.01442 D3 0.00325 -0.00018 0.00000 0.02023 0.02035 0.02360 D4 -2.03920 -0.00012 0.00000 0.01341 0.01342 -2.02578 D5 0.00416 0.00005 0.00000 0.02109 0.02113 0.02530 D6 2.04313 -0.00001 0.00000 0.02010 0.02019 2.06332 D7 0.00375 0.00000 0.00000 0.01117 0.01115 0.01490 D8 2.04712 0.00018 0.00000 0.01885 0.01886 2.06598 D9 -2.19710 0.00011 0.00000 0.01787 0.01792 -2.17918 D10 -0.76039 0.00017 0.00000 -0.01455 -0.01426 -0.77465 D11 -0.54758 0.00000 0.00000 0.00118 0.00144 -0.54614 D12 -2.82386 0.00006 0.00000 -0.01275 -0.01255 -2.83641 D13 -2.61104 -0.00011 0.00000 0.00297 0.00315 -2.60789 D14 1.45137 -0.00002 0.00000 -0.01532 -0.01520 1.43616 D15 1.66419 -0.00019 0.00000 0.00040 0.00050 1.66468 D16 -0.57684 -0.00004 0.00000 -0.01526 -0.01538 -0.59221 D17 2.97322 0.00002 0.00000 0.00035 0.00023 2.97346 D18 -2.78023 0.00006 0.00000 -0.01269 -0.01249 -2.79271 D19 0.76983 0.00012 0.00000 0.00292 0.00312 0.77296 D20 1.49207 0.00001 0.00000 -0.01726 -0.01721 1.47486 D21 -1.24106 0.00007 0.00000 -0.00165 -0.00160 -1.24266 D22 0.57093 0.00015 0.00000 -0.01039 -0.01023 0.56070 D23 -2.97798 -0.00008 0.00000 0.01149 0.01167 -2.96631 D24 -1.49820 0.00008 0.00000 -0.01717 -0.01722 -1.51541 D25 1.23607 -0.00015 0.00000 0.00471 0.00468 1.24076 D26 2.76914 0.00031 0.00000 -0.00963 -0.00998 2.75916 D27 -0.77978 0.00008 0.00000 0.01225 0.01192 -0.76785 D28 1.83441 0.00017 0.00000 -0.03963 -0.03982 1.79458 D29 -0.37734 0.00033 0.00000 -0.03618 -0.03620 -0.41354 D30 -2.38819 0.00026 0.00000 -0.03515 -0.03536 -2.42355 D31 -0.60996 -0.00014 0.00000 0.01579 0.01572 -0.59424 D32 2.77985 -0.00009 0.00000 0.00386 0.00387 2.78372 D33 2.95571 0.00008 0.00000 -0.00578 -0.00591 2.94979 D34 0.06233 0.00012 0.00000 -0.01771 -0.01777 0.04456 D35 -2.89774 0.00013 0.00000 -0.01157 -0.01151 -2.90925 D36 0.00193 -0.00007 0.00000 -0.02180 -0.02177 -0.01984 D37 -0.00257 0.00009 0.00000 0.00015 0.00014 -0.00243 D38 2.89710 -0.00011 0.00000 -0.01008 -0.01012 2.88697 D39 0.61028 0.00016 0.00000 0.02093 0.02104 0.63132 D40 -2.95649 0.00010 0.00000 0.00516 0.00527 -2.95122 D41 -2.77474 -0.00011 0.00000 0.00966 0.00968 -2.76506 D42 -0.05833 -0.00016 0.00000 -0.00611 -0.00609 -0.06441 D43 -1.38398 0.00054 0.00000 0.00492 0.00524 -1.37874 D44 -0.95118 0.00055 0.00000 0.03509 0.03563 -0.91555 D45 -0.77534 0.00052 0.00000 0.01755 0.01753 -0.75780 D46 -2.90126 0.00039 0.00000 0.05977 0.05932 -2.84194 D47 0.96444 0.00044 0.00000 -0.01814 -0.01797 0.94647 D48 -0.00273 0.00009 0.00000 0.04115 0.04102 0.03829 D49 -2.65774 0.00017 0.00000 0.01293 0.01257 -2.64517 D50 2.66204 0.00025 0.00000 0.01318 0.01338 2.67543 D51 0.00703 0.00032 0.00000 -0.01504 -0.01506 -0.00803 D52 2.77030 -0.00031 0.00000 -0.03260 -0.03285 2.73744 D53 -0.39011 -0.00022 0.00000 -0.02940 -0.02956 -0.41967 D54 0.06426 -0.00013 0.00000 0.00243 0.00240 0.06666 D55 -3.09614 -0.00004 0.00000 0.00563 0.00569 -3.09045 D56 -0.81277 0.00025 0.00000 -0.00424 -0.00410 -0.81687 D57 -0.07601 -0.00038 0.00000 0.02312 0.02305 -0.05296 D58 3.07223 -0.00003 0.00000 0.05696 0.05692 3.12916 D59 2.77678 0.00019 0.00000 -0.03294 -0.03283 2.74395 D60 -2.76965 -0.00044 0.00000 -0.00558 -0.00567 -2.77533 D61 0.37859 -0.00009 0.00000 0.02826 0.02820 0.40679 D62 -0.11456 -0.00013 0.00000 0.01231 0.01229 -0.10226 D63 3.04376 -0.00021 0.00000 0.00960 0.00948 3.05324 D64 1.18631 -0.00016 0.00000 0.02882 0.02861 1.21492 D65 0.11882 0.00029 0.00000 -0.02183 -0.02171 0.09711 D66 -3.02871 -0.00002 0.00000 -0.05199 -0.05178 -3.08049 D67 1.70057 -0.00011 0.00000 -0.04785 -0.04784 1.65273 D68 -1.43350 0.00029 0.00000 -0.00952 -0.00936 -1.44286 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.119144 0.001800 NO RMS Displacement 0.028745 0.001200 NO Predicted change in Energy=-4.411450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232632 -1.424345 0.723280 2 6 0 -2.663640 -0.859057 -0.615279 3 6 0 -2.843409 0.644322 -0.736486 4 6 0 -2.810067 1.428171 0.384525 5 6 0 -3.316991 0.920233 1.583824 6 1 0 -2.626133 1.066801 -1.699753 7 1 0 -1.594595 -1.041198 -0.644106 8 1 0 -3.079065 -1.370591 -1.470706 9 1 0 -3.920148 -2.239817 0.546479 10 1 0 -2.411418 -1.834889 1.300782 11 1 0 -2.606472 2.478506 0.300869 12 1 0 -3.493125 1.588474 2.404713 13 6 0 -3.855241 -0.345294 1.590991 14 1 0 -4.405112 -0.688926 2.447161 15 6 0 -5.601891 0.200810 0.324102 16 1 0 -6.034994 0.788854 1.097547 17 6 0 -5.119953 0.677994 -0.866875 18 1 0 -5.078491 1.694604 -1.175298 19 6 0 -6.069529 -1.189223 0.098899 20 6 0 -5.252042 -0.389024 -1.886109 21 8 0 -5.758922 -1.509723 -1.219484 22 8 0 -6.598422 -1.961520 0.835745 23 8 0 -4.974836 -0.409121 -3.041927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560462 0.000000 3 C 2.561600 1.518932 0.000000 4 C 2.903474 2.500492 1.368283 0.000000 5 C 2.498939 2.903239 2.384166 1.397602 0.000000 6 H 3.527710 2.210525 1.074049 2.123355 3.358667 7 H 2.167882 1.084834 2.099774 2.938238 3.431841 8 H 2.200010 1.079815 2.157426 3.368577 3.825525 9 H 1.081171 2.198861 3.335209 3.835706 3.380207 10 H 1.084642 2.164984 3.237833 3.412625 2.913910 11 H 3.975267 3.461491 2.120490 1.073151 2.139866 12 H 3.460080 3.974771 3.343753 2.138557 1.073046 13 C 1.518195 2.559588 2.724021 2.386027 1.375254 14 H 2.210727 3.527067 3.788412 3.358680 2.125734 15 C 2.900665 3.261759 2.988440 3.050303 2.706518 16 H 3.590482 4.124974 3.683854 3.364117 2.764284 17 C 3.241975 2.908487 2.280523 2.732094 3.052094 18 H 4.091410 3.558976 2.508234 2.765824 3.363820 19 C 2.914296 3.495589 3.803631 4.190039 3.772436 20 C 3.458152 2.921603 2.861983 3.797528 4.183182 21 O 3.188065 3.220124 3.656967 4.460920 4.441424 22 O 3.410241 4.336289 4.833471 5.103453 4.430791 23 O 4.271152 3.381227 3.311764 4.449994 5.090502 6 7 8 9 10 6 H 0.000000 7 H 2.573349 0.000000 8 H 2.489677 1.730729 0.000000 9 H 4.201637 2.874434 2.352022 0.000000 10 H 4.179607 2.253826 2.888334 1.734707 0.000000 11 H 2.448629 3.782220 4.263493 4.903941 4.432070 12 H 4.227347 4.451392 4.893505 4.276820 3.756084 13 C 3.785989 3.254299 3.320794 2.164355 2.094693 14 H 4.841924 4.192735 4.191986 2.500609 2.569481 15 C 3.701495 4.305629 3.472073 2.972267 3.908593 16 H 4.418424 5.108776 4.471760 3.734849 4.478352 17 C 2.657817 3.928536 2.954071 3.456982 4.283630 18 H 2.585198 4.461425 3.671565 4.448140 5.069672 19 C 4.492413 4.538613 3.382222 2.433910 3.904253 20 C 3.008248 3.917247 2.420302 3.334196 4.507322 21 O 4.084544 4.229917 2.695200 2.651934 4.202768 22 O 5.601657 5.298607 4.249092 2.708187 4.214653 23 O 3.081588 4.192267 2.643314 4.164190 5.240521 11 12 13 14 15 11 H 0.000000 12 H 2.450402 0.000000 13 C 3.346294 2.129021 0.000000 14 H 4.227800 2.453583 1.073996 0.000000 15 C 3.763107 3.271307 2.225764 2.594473 0.000000 16 H 3.904406 2.968026 2.506213 2.581048 1.063763 17 C 3.305004 3.765479 2.947494 3.655448 1.370546 18 H 2.984032 3.916775 3.648271 4.388264 2.180269 19 C 5.048346 4.435115 2.800291 2.921458 1.483777 20 C 4.472655 5.041373 3.747424 4.425433 2.314159 21 O 5.306165 5.278964 3.588685 3.993844 2.309380 22 O 5.994630 4.970612 3.272251 3.004458 2.435266 23 O 5.012168 5.987633 4.766707 5.525664 3.477839 16 17 18 19 20 16 H 0.000000 17 C 2.169918 0.000000 18 H 2.626996 1.063175 0.000000 19 C 2.216141 2.306711 3.304875 0.000000 20 C 3.301911 1.481491 2.208366 2.291039 0.000000 21 O 3.275409 2.306235 3.276073 1.391880 1.399029 22 O 2.819671 3.471573 4.440916 1.191265 3.419645 23 O 4.437829 2.435925 2.814375 3.416387 1.188765 21 22 23 21 O 0.000000 22 O 2.265579 0.000000 23 O 2.268792 4.481330 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 0.913170 -0.760764 -1.457845 2 6 0 0.967548 0.798492 -1.429447 3 6 0 1.424739 1.341573 -0.086616 4 6 0 2.316801 0.630697 0.669082 5 6 0 2.269654 -0.765825 0.640875 6 1 0 1.322891 2.402013 0.050036 7 1 0 1.697036 1.135149 -2.158401 8 1 0 0.024528 1.234057 -1.724400 9 1 0 -0.052351 -1.115779 -1.790508 10 1 0 1.637644 -1.117773 -2.181813 11 1 0 2.889833 1.123735 1.430791 12 1 0 2.809569 -1.324841 1.380753 13 6 0 1.310000 -1.379693 -0.129549 14 1 0 1.140028 -2.435745 -0.032963 15 6 0 -0.390937 -0.695173 1.132303 16 1 0 -0.105694 -1.328621 1.937890 17 6 0 -0.372440 0.675146 1.149025 18 1 0 -0.044241 1.297644 1.945971 19 6 0 -1.459413 -1.122106 0.195456 20 6 0 -1.415522 1.168384 0.219772 21 8 0 -1.978602 0.035363 -0.377291 22 8 0 -1.855277 -2.208627 -0.090679 23 8 0 -1.753726 2.271486 -0.066491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018478 0.9034085 0.6879747 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6688712403 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.013025 -0.001264 0.018718 Ang= -2.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603350115 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0019 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 -0.000277020 -0.000416447 -0.001926757 2 6 -0.000731265 -0.000297520 -0.000435385 3 6 -0.002855389 -0.002116047 -0.001674935 4 6 0.001725033 0.000061968 0.003075657 5 6 -0.000217369 -0.001392889 -0.001933759 6 1 0.000237380 0.000226447 0.000334757 7 1 0.000040228 0.000221422 0.000463609 8 1 0.000553435 0.000261985 0.000307113 9 1 0.000884292 0.001184900 0.000669167 10 1 -0.000188067 -0.000104111 -0.000015369 11 1 -0.000190721 0.000035729 0.000069620 12 1 -0.000519963 -0.000324740 0.000107683 13 6 -0.000495564 0.003235201 0.001507482 14 1 0.000611964 -0.000236806 0.000393817 15 6 -0.000381594 -0.001025501 0.001090019 16 1 0.000405808 -0.001363272 0.001303991 17 6 0.002673821 0.002166541 -0.006150224 18 1 -0.000569662 0.000219489 0.000275774 19 6 -0.002327752 0.000877687 0.000902208 20 6 0.001127983 -0.000077218 0.007676151 21 8 0.000920609 -0.000533764 -0.001511870 22 8 0.000183675 -0.000401647 -0.000027277 23 8 -0.000609863 -0.000201404 -0.004501474 ------------------------------------------------------------------- Cartesian Forces: Max 0.007676151 RMS 0.001718328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973193 RMS 0.000814049 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30084 0.00041 0.00306 0.00909 0.01454 Eigenvalues --- 0.01872 0.02243 0.02367 0.02850 0.03398 Eigenvalues --- 0.03640 0.04232 0.04539 0.04651 0.04842 Eigenvalues --- 0.05328 0.05561 0.05652 0.06918 0.07123 Eigenvalues --- 0.07272 0.08180 0.08609 0.09554 0.09923 Eigenvalues --- 0.10991 0.11166 0.11842 0.12208 0.12547 Eigenvalues --- 0.14863 0.15998 0.17656 0.18889 0.19575 Eigenvalues --- 0.20174 0.22185 0.22765 0.24001 0.25831 Eigenvalues --- 0.27362 0.29263 0.30785 0.33756 0.34642 Eigenvalues --- 0.34910 0.37655 0.39592 0.40204 0.40593 Eigenvalues --- 0.40643 0.40685 0.40743 0.40878 0.41048 Eigenvalues --- 0.42363 0.43363 0.45806 0.53638 0.63306 Eigenvalues --- 0.66428 0.73212 0.82478 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D64 D50 1 -0.31310 -0.23864 0.21035 0.19407 0.19079 A44 R19 R8 D31 A23 1 0.18533 -0.18259 -0.17957 0.17481 0.17271 RFO step: Lambda0=5.877918125D-05 Lambda=-4.87633122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284360 RMS(Int)= 0.00011527 Iteration 2 RMS(Cart)= 0.00013712 RMS(Int)= 0.00005313 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94885 -0.00080 0.00000 -0.00222 -0.00226 2.94658 R2 2.04312 -0.00165 0.00000 -0.00384 -0.00385 2.03927 R3 2.04968 -0.00011 0.00000 0.00003 0.00003 2.04971 R4 2.86897 0.00132 0.00000 0.00161 0.00158 2.87056 R5 2.87037 -0.00072 0.00000 -0.00107 -0.00107 2.86930 R6 2.05004 -0.00001 0.00000 0.00008 0.00008 2.05012 R7 2.04056 -0.00062 0.00000 -0.00127 -0.00128 2.03928 R8 2.58568 0.00195 0.00000 0.00275 0.00277 2.58845 R9 2.02966 -0.00016 0.00000 -0.00020 -0.00020 2.02946 R10 2.64108 -0.00156 0.00000 -0.00008 -0.00006 2.64103 R11 2.02796 -0.00001 0.00000 -0.00007 -0.00007 2.02789 R12 2.02776 -0.00003 0.00000 0.00014 0.00014 2.02791 R13 2.59885 -0.00263 0.00000 -0.00867 -0.00867 2.59018 R14 4.99514 -0.00013 0.00000 0.09466 0.09466 5.08980 R15 6.30072 -0.00151 0.00000 0.02064 0.02078 6.32150 R16 7.86918 0.00142 0.00000 0.06477 0.06463 7.93381 R17 2.02956 0.00008 0.00000 0.00010 0.00010 2.02965 R18 2.01022 0.00003 0.00000 -0.00068 -0.00068 2.00954 R19 2.58996 0.00397 0.00000 0.00637 0.00639 2.59635 R20 2.80393 -0.00003 0.00000 -0.00304 -0.00305 2.80089 R21 2.00911 0.00011 0.00000 0.00009 0.00009 2.00920 R22 2.79961 -0.00151 0.00000 -0.00244 -0.00242 2.79719 R23 2.63027 0.00027 0.00000 0.00521 0.00518 2.63546 R24 2.25116 0.00016 0.00000 -0.00006 -0.00006 2.25111 R25 2.64378 -0.00043 0.00000 -0.00528 -0.00528 2.63850 R26 2.24644 0.00259 0.00000 0.00513 0.00526 2.25170 A1 1.94424 -0.00015 0.00000 0.00165 0.00160 1.94584 A2 1.89417 0.00014 0.00000 0.00073 0.00076 1.89493 A3 1.96311 0.00060 0.00000 0.00217 0.00213 1.96524 A4 1.85776 0.00008 0.00000 -0.00214 -0.00213 1.85563 A5 1.94847 -0.00026 0.00000 -0.00306 -0.00299 1.94548 A6 1.84960 -0.00043 0.00000 0.00043 0.00042 1.85003 A7 1.96475 -0.00069 0.00000 0.00050 0.00047 1.96522 A8 1.89789 -0.00033 0.00000 -0.00222 -0.00220 1.89569 A9 1.94728 0.00063 0.00000 -0.00207 -0.00214 1.94514 A10 1.85531 0.00045 0.00000 -0.00396 -0.00396 1.85135 A11 1.93920 0.00005 0.00000 0.00478 0.00483 1.94403 A12 1.85306 -0.00010 0.00000 0.00284 0.00286 1.85592 A13 2.09295 -0.00035 0.00000 -0.00462 -0.00467 2.08827 A14 2.02300 0.00035 0.00000 0.00401 0.00396 2.02696 A15 2.09961 -0.00022 0.00000 -0.00488 -0.00489 2.09472 A16 2.07830 0.00003 0.00000 -0.00043 -0.00046 2.07784 A17 2.09607 0.00008 0.00000 -0.00002 -0.00003 2.09604 A18 2.08451 -0.00020 0.00000 -0.00134 -0.00135 2.08316 A19 2.08251 0.00035 0.00000 0.00160 0.00161 2.08412 A20 2.07244 0.00044 0.00000 0.00392 0.00388 2.07632 A21 2.09999 -0.00077 0.00000 -0.00435 -0.00434 2.09565 A22 2.18279 0.00003 0.00000 -0.01747 -0.01748 2.16531 A23 1.52543 -0.00071 0.00000 0.00413 0.00403 1.52946 A24 1.54118 -0.00012 0.00000 0.00354 0.00350 1.54468 A25 2.08352 -0.00037 0.00000 0.00334 0.00325 2.08677 A26 2.02437 0.00006 0.00000 -0.00146 -0.00145 2.02292 A27 2.09320 0.00015 0.00000 0.00176 0.00179 2.09498 A28 2.19262 0.00124 0.00000 0.01519 0.01516 2.20779 A29 2.09429 -0.00151 0.00000 -0.00794 -0.00814 2.08615 A30 1.88085 0.00039 0.00000 0.00377 0.00371 1.88456 A31 2.21270 0.00046 0.00000 -0.00292 -0.00300 2.20971 A32 1.89202 -0.00168 0.00000 -0.00685 -0.00681 1.88521 A33 2.08585 0.00124 0.00000 0.00365 0.00360 2.08945 A34 1.86413 -0.00050 0.00000 -0.00239 -0.00239 1.86174 A35 2.28285 0.00057 0.00000 0.00416 0.00416 2.28701 A36 2.13610 -0.00008 0.00000 -0.00184 -0.00184 2.13426 A37 1.43260 0.00004 0.00000 -0.00638 -0.00643 1.42617 A38 0.86640 0.00009 0.00000 -0.00519 -0.00506 0.86134 A39 1.85608 0.00159 0.00000 0.00631 0.00623 1.86231 A40 2.29201 -0.00011 0.00000 -0.00147 -0.00165 2.29036 A41 2.13439 -0.00146 0.00000 -0.00410 -0.00403 2.13037 A42 1.92594 0.00014 0.00000 -0.00231 -0.00231 1.92364 A43 0.54759 -0.00042 0.00000 -0.00459 -0.00454 0.54305 A44 1.15431 -0.00160 0.00000 -0.02382 -0.02388 1.13043 D1 2.21769 -0.00017 0.00000 -0.01727 -0.01727 2.20042 D2 -2.01442 -0.00024 0.00000 -0.02331 -0.02330 -2.03772 D3 0.02360 -0.00020 0.00000 -0.02240 -0.02239 0.00121 D4 -2.02578 -0.00008 0.00000 -0.01848 -0.01848 -2.04426 D5 0.02530 -0.00014 0.00000 -0.02451 -0.02451 0.00078 D6 2.06332 -0.00010 0.00000 -0.02361 -0.02361 2.03971 D7 0.01490 -0.00017 0.00000 -0.01621 -0.01623 -0.00132 D8 2.06598 -0.00024 0.00000 -0.02224 -0.02226 2.04372 D9 -2.17918 -0.00020 0.00000 -0.02134 -0.02135 -2.20054 D10 -0.77465 0.00028 0.00000 0.00822 0.00828 -0.76638 D11 -0.54614 0.00036 0.00000 0.00176 0.00177 -0.54436 D12 -2.83641 0.00014 0.00000 0.00773 0.00778 -2.82863 D13 -2.60789 0.00022 0.00000 0.00127 0.00127 -2.60662 D14 1.43616 0.00075 0.00000 0.01002 0.01002 1.44619 D15 1.66468 0.00083 0.00000 0.00356 0.00352 1.66820 D16 -0.59221 -0.00024 0.00000 0.01964 0.01963 -0.57258 D17 2.97346 0.00011 0.00000 0.01038 0.01037 2.98383 D18 -2.79271 -0.00030 0.00000 0.01815 0.01819 -2.77452 D19 0.77296 0.00005 0.00000 0.00889 0.00893 0.78189 D20 1.47486 -0.00001 0.00000 0.02199 0.02199 1.49685 D21 -1.24266 0.00034 0.00000 0.01273 0.01273 -1.22993 D22 0.56070 0.00017 0.00000 0.01125 0.01127 0.57197 D23 -2.96631 -0.00046 0.00000 -0.00469 -0.00469 -2.97100 D24 -1.51541 0.00067 0.00000 0.01620 0.01620 -1.49921 D25 1.24076 0.00004 0.00000 0.00026 0.00024 1.24100 D26 2.75916 0.00051 0.00000 0.01266 0.01262 2.77179 D27 -0.76785 -0.00012 0.00000 -0.00328 -0.00334 -0.77119 D28 1.79458 0.00066 0.00000 0.00954 0.00951 1.80409 D29 -0.41354 0.00104 0.00000 0.00678 0.00679 -0.40675 D30 -2.42355 0.00054 0.00000 0.00746 0.00743 -2.41612 D31 -0.59424 -0.00076 0.00000 -0.01006 -0.01005 -0.60429 D32 2.78372 -0.00030 0.00000 -0.00129 -0.00127 2.78245 D33 2.94979 -0.00022 0.00000 0.00462 0.00457 2.95437 D34 0.04456 0.00024 0.00000 0.01339 0.01336 0.05792 D35 -2.90925 0.00027 0.00000 0.00890 0.00890 -2.90034 D36 -0.01984 0.00021 0.00000 0.01339 0.01340 -0.00644 D37 -0.00243 -0.00015 0.00000 0.00036 0.00036 -0.00207 D38 2.88697 -0.00021 0.00000 0.00486 0.00486 2.89183 D39 0.63132 -0.00012 0.00000 -0.01852 -0.01851 0.61281 D40 -2.95122 -0.00051 0.00000 -0.00965 -0.00963 -2.96085 D41 -2.76506 -0.00002 0.00000 -0.01308 -0.01309 -2.77814 D42 -0.06441 -0.00041 0.00000 -0.00421 -0.00421 -0.06862 D43 -1.37874 0.00037 0.00000 0.00658 0.00656 -1.37219 D44 -0.91555 0.00166 0.00000 -0.00352 -0.00337 -0.91892 D45 -0.75780 0.00224 0.00000 -0.00939 -0.00939 -0.76719 D46 -2.84194 0.00002 0.00000 -0.02864 -0.02873 -2.87066 D47 0.94647 0.00028 0.00000 0.00221 0.00218 0.94865 D48 0.03829 -0.00010 0.00000 -0.02809 -0.02818 0.01011 D49 -2.64517 -0.00039 0.00000 -0.01473 -0.01491 -2.66008 D50 2.67543 -0.00036 0.00000 -0.00892 -0.00886 2.66657 D51 -0.00803 -0.00065 0.00000 0.00444 0.00441 -0.00361 D52 2.73744 0.00146 0.00000 0.02963 0.02949 2.76693 D53 -0.41967 0.00027 0.00000 0.02489 0.02479 -0.39488 D54 0.06666 0.00080 0.00000 0.00409 0.00409 0.07075 D55 -3.09045 -0.00040 0.00000 -0.00066 -0.00061 -3.09106 D56 -0.81687 0.00090 0.00000 0.00112 0.00113 -0.81574 D57 -0.05296 0.00022 0.00000 -0.01173 -0.01175 -0.06471 D58 3.12916 0.00001 0.00000 -0.03322 -0.03326 3.09590 D59 2.74395 0.00079 0.00000 0.01509 0.01509 2.75904 D60 -2.77533 0.00012 0.00000 0.00224 0.00221 -2.77312 D61 0.40679 -0.00010 0.00000 -0.01925 -0.01929 0.38750 D62 -0.10226 -0.00065 0.00000 -0.01155 -0.01155 -0.11381 D63 3.05324 0.00042 0.00000 -0.00736 -0.00742 3.04582 D64 1.21492 -0.00122 0.00000 -0.00575 -0.00584 1.20908 D65 0.09711 0.00037 0.00000 0.01457 0.01462 0.11172 D66 -3.08049 0.00060 0.00000 0.03370 0.03374 -3.04675 D67 1.65273 -0.00032 0.00000 0.02529 0.02528 1.67801 D68 -1.44286 -0.00063 0.00000 0.00068 0.00078 -1.44208 Item Value Threshold Converged? Maximum Force 0.003973 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.048461 0.001800 NO RMS Displacement 0.012880 0.001200 NO Predicted change in Energy=-2.221085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232664 -1.423044 0.731899 2 6 0 -2.665649 -0.863015 -0.608312 3 6 0 -2.851624 0.638287 -0.738487 4 6 0 -2.808241 1.426052 0.381225 5 6 0 -3.311914 0.923846 1.584268 6 1 0 -2.632091 1.060462 -1.701258 7 1 0 -1.594901 -1.036101 -0.630535 8 1 0 -3.075303 -1.385485 -1.459049 9 1 0 -3.928496 -2.229828 0.560293 10 1 0 -2.413291 -1.843885 1.304614 11 1 0 -2.607363 2.476471 0.292669 12 1 0 -3.488753 1.595100 2.402641 13 6 0 -3.841618 -0.340142 1.605946 14 1 0 -4.381051 -0.682213 2.469414 15 6 0 -5.605991 0.196646 0.315578 16 1 0 -6.031100 0.767437 1.105708 17 6 0 -5.117845 0.683099 -0.873017 18 1 0 -5.084838 1.701883 -1.175389 19 6 0 -6.071072 -1.191670 0.085162 20 6 0 -5.252663 -0.381040 -1.893046 21 8 0 -5.748580 -1.507811 -1.234318 22 8 0 -6.601603 -1.969936 0.814463 23 8 0 -5.000481 -0.389073 -3.057573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559265 0.000000 3 C 2.560530 1.518368 0.000000 4 C 2.901803 2.497868 1.369748 0.000000 5 C 2.498141 2.901368 2.385079 1.397573 0.000000 6 H 3.528278 2.212559 1.073943 2.121655 3.357901 7 H 2.165230 1.084875 2.096325 2.925415 3.419777 8 H 2.196913 1.079141 2.159837 3.370856 3.827633 9 H 1.079134 2.197408 3.327547 3.827858 3.372589 10 H 1.084658 2.164504 3.244623 3.420691 2.923365 11 H 3.973682 3.459384 2.121760 1.073114 2.138987 12 H 3.459213 3.973119 3.344863 2.139578 1.073121 13 C 1.519032 2.561101 2.726496 2.384796 1.370665 14 H 2.210561 3.528129 3.791239 3.358429 2.122725 15 C 2.903343 3.259151 2.982053 3.056658 2.720512 16 H 3.573399 4.113696 3.677880 3.368303 2.765403 17 C 3.250462 2.910980 2.270653 2.731185 3.059019 18 H 4.102860 3.571099 2.511845 2.771646 3.371099 19 C 2.920336 3.490821 3.793678 4.193590 3.786250 20 C 3.472247 2.928392 2.852547 3.796458 4.190578 21 O 3.194218 3.211247 3.639223 4.456807 4.449127 22 O 3.414038 4.329122 4.824606 5.109797 4.448441 23 O 4.307479 3.416861 3.324337 4.463847 5.110940 6 7 8 9 10 6 H 0.000000 7 H 2.572506 0.000000 8 H 2.497550 1.732078 0.000000 9 H 4.197772 2.879015 2.349170 0.000000 10 H 4.185496 2.251018 2.878581 1.731708 0.000000 11 H 2.445698 3.770351 4.266403 4.895536 4.441529 12 H 4.226310 4.439600 4.895659 4.268219 3.766816 13 C 3.789755 3.245604 3.327788 2.161446 2.095749 14 H 4.846677 4.183007 4.199094 2.498931 2.564823 15 C 3.695658 4.301585 3.472293 2.960008 3.916030 16 H 4.417938 5.093834 4.466518 3.701623 4.466219 17 C 2.647142 3.927541 2.965543 3.457466 4.294454 18 H 2.589194 4.469125 3.694662 4.450625 5.085278 19 C 4.482185 4.535695 3.375912 2.427788 3.910475 20 C 2.997016 3.924571 2.436833 3.345191 4.519621 21 O 4.065288 4.223756 2.685493 2.656058 4.205149 22 O 5.591886 5.294065 4.236181 2.697711 4.218779 23 O 3.090309 4.231682 2.693404 4.198392 5.276240 11 12 13 14 15 11 H 0.000000 12 H 2.450642 0.000000 13 C 3.343859 2.122357 0.000000 14 H 4.226283 2.446795 1.074047 0.000000 15 C 3.766948 3.285454 2.250823 2.629046 0.000000 16 H 3.912007 2.971631 2.504156 2.585313 1.063403 17 C 3.298110 3.770361 2.970022 3.684940 1.373929 18 H 2.982124 3.919335 3.667599 4.411781 2.181816 19 C 5.049317 4.450300 2.829903 2.966543 1.482165 20 C 4.465460 5.046725 3.773017 4.458864 2.310104 21 O 5.298438 5.287944 3.614838 4.033532 2.308177 22 O 5.999730 4.992156 3.301543 3.054168 2.436022 23 O 5.016222 6.003016 4.805598 5.569310 3.476760 16 17 18 19 20 16 H 0.000000 17 C 2.180940 0.000000 18 H 2.640455 1.063221 0.000000 19 C 2.209347 2.311170 3.306705 0.000000 20 C 3.304162 1.480212 2.209472 2.289153 0.000000 21 O 3.276018 2.308344 3.278134 1.394623 1.396234 22 O 2.811318 3.476739 4.443235 1.191235 3.416845 23 O 4.442139 2.436311 2.814575 3.415716 1.191547 21 22 23 21 O 0.000000 22 O 2.266873 0.000000 23 O 2.266161 4.478324 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 0.937786 -0.772032 -1.445516 2 6 0 0.959489 0.787067 -1.438772 3 6 0 1.393193 1.358773 -0.100678 4 6 0 2.304532 0.679014 0.663259 5 6 0 2.289321 -0.718450 0.654767 6 1 0 1.273754 2.418995 0.021868 7 1 0 1.693152 1.126326 -2.162370 8 1 0 0.011629 1.196264 -1.752879 9 1 0 -0.020419 -1.152661 -1.764100 10 1 0 1.662429 -1.124464 -2.171578 11 1 0 2.862105 1.194462 1.421546 12 1 0 2.836700 -1.255993 1.405110 13 6 0 1.357192 -1.367459 -0.112465 14 1 0 1.218152 -2.427274 -0.007410 15 6 0 -0.388114 -0.688211 1.136027 16 1 0 -0.086874 -1.324627 1.932930 17 6 0 -0.384465 0.685703 1.141406 18 1 0 -0.072294 1.315780 1.938896 19 6 0 -1.446018 -1.139198 0.201006 20 6 0 -1.434947 1.149918 0.207586 21 8 0 -1.973965 0.008665 -0.389464 22 8 0 -1.828946 -2.232069 -0.078350 23 8 0 -1.810357 2.246209 -0.069903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021839 0.8987212 0.6852606 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8864291921 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004877 0.001014 -0.008231 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603569229 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 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 -0.000018678 0.000185444 -0.000415783 2 6 -0.000489142 -0.000255081 -0.000039739 3 6 -0.000943430 0.000106607 0.000112900 4 6 0.000390798 -0.000007053 0.000432034 5 6 0.000121339 -0.000086175 -0.000252838 6 1 0.000114636 -0.000185325 -0.000025874 7 1 -0.000084153 -0.000013378 0.000032622 8 1 0.000220804 0.000207231 -0.000278887 9 1 0.000054182 0.000048855 0.000277602 10 1 0.000024236 -0.000027856 -0.000015676 11 1 -0.000049654 0.000032425 -0.000049764 12 1 -0.000052221 0.000050281 -0.000046857 13 6 0.000022096 -0.000017562 0.000168704 14 1 -0.000077337 0.000065866 -0.000033283 15 6 -0.000200224 0.000230660 -0.000401879 16 1 0.000259276 0.000079310 0.000170016 17 6 0.000063914 0.000057928 0.000482183 18 1 0.000101170 0.000061978 0.000053233 19 6 -0.000007027 -0.000053218 -0.000026376 20 6 0.000224328 -0.000719610 -0.000895834 21 8 0.000320407 -0.000173430 0.000225432 22 8 0.000026123 0.000087183 -0.000097846 23 8 -0.000021444 0.000324919 0.000625911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943430 RMS 0.000266616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593573 RMS 0.000176296 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30007 -0.00029 0.00260 0.00901 0.01415 Eigenvalues --- 0.01957 0.02267 0.02366 0.02864 0.03369 Eigenvalues --- 0.03641 0.04243 0.04534 0.04655 0.04844 Eigenvalues --- 0.05330 0.05560 0.05644 0.06914 0.07132 Eigenvalues --- 0.07291 0.08285 0.08580 0.09637 0.09942 Eigenvalues --- 0.10976 0.11199 0.11840 0.12200 0.12539 Eigenvalues --- 0.14868 0.15986 0.17650 0.18955 0.19625 Eigenvalues --- 0.20094 0.22214 0.22772 0.24035 0.25840 Eigenvalues --- 0.27391 0.29233 0.30801 0.33752 0.34623 Eigenvalues --- 0.34888 0.37689 0.39597 0.40205 0.40593 Eigenvalues --- 0.40643 0.40686 0.40743 0.40878 0.41050 Eigenvalues --- 0.42406 0.43382 0.45770 0.53539 0.63300 Eigenvalues --- 0.66421 0.73112 0.82444 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 D64 1 0.31322 0.24385 -0.21767 -0.19434 -0.19202 A44 R19 R8 D31 A23 1 -0.18539 0.18521 0.18043 -0.17855 -0.16783 RFO step: Lambda0=3.430883052D-06 Lambda=-3.34098598D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.03089744 RMS(Int)= 0.00101103 Iteration 2 RMS(Cart)= 0.00145047 RMS(Int)= 0.00022215 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00022214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94658 -0.00025 0.00000 0.00072 0.00064 2.94722 R2 2.03927 -0.00022 0.00000 0.00362 0.00390 2.04317 R3 2.04971 0.00002 0.00000 0.00067 0.00067 2.05038 R4 2.87056 0.00010 0.00000 -0.00420 -0.00416 2.86639 R5 2.86930 0.00003 0.00000 0.00480 0.00475 2.87404 R6 2.05012 -0.00008 0.00000 -0.00057 -0.00057 2.04955 R7 2.03928 -0.00035 0.00000 -0.00021 -0.00053 2.03875 R8 2.58845 0.00010 0.00000 0.00162 0.00158 2.59003 R9 2.02946 -0.00003 0.00000 0.00017 0.00017 2.02963 R10 2.64103 -0.00034 0.00000 0.00230 0.00232 2.64335 R11 2.02789 0.00003 0.00000 0.00007 0.00007 2.02796 R12 2.02791 0.00000 0.00000 0.00000 0.00000 2.02791 R13 2.59018 -0.00009 0.00000 -0.00094 -0.00087 2.58931 R14 5.08980 -0.00048 0.00000 0.12122 0.12132 5.21111 R15 6.32150 -0.00021 0.00000 0.15095 0.15154 6.47303 R16 7.93381 0.00014 0.00000 0.21326 0.21263 8.14644 R17 2.02965 -0.00001 0.00000 -0.00034 -0.00034 2.02931 R18 2.00954 0.00007 0.00000 -0.00027 -0.00027 2.00927 R19 2.59635 -0.00041 0.00000 -0.00499 -0.00501 2.59134 R20 2.80089 0.00011 0.00000 -0.00147 -0.00154 2.79935 R21 2.00920 0.00005 0.00000 0.00071 0.00071 2.00991 R22 2.79719 0.00038 0.00000 0.00957 0.00962 2.80682 R23 2.63546 0.00003 0.00000 0.00486 0.00484 2.64030 R24 2.25111 -0.00013 0.00000 -0.00054 -0.00054 2.25057 R25 2.63850 0.00002 0.00000 -0.00255 -0.00250 2.63600 R26 2.25170 -0.00059 0.00000 -0.00423 -0.00375 2.24795 A1 1.94584 0.00006 0.00000 0.00645 0.00619 1.95203 A2 1.89493 0.00003 0.00000 -0.00128 -0.00098 1.89395 A3 1.96524 0.00005 0.00000 -0.00309 -0.00328 1.96196 A4 1.85563 0.00004 0.00000 -0.00163 -0.00168 1.85394 A5 1.94548 -0.00016 0.00000 -0.00378 -0.00345 1.94204 A6 1.85003 -0.00001 0.00000 0.00327 0.00317 1.85320 A7 1.96522 -0.00015 0.00000 0.00160 0.00177 1.96698 A8 1.89569 -0.00006 0.00000 -0.00155 -0.00137 1.89432 A9 1.94514 0.00029 0.00000 -0.00114 -0.00177 1.94337 A10 1.85135 0.00015 0.00000 -0.00242 -0.00254 1.84881 A11 1.94403 -0.00011 0.00000 0.00273 0.00287 1.94690 A12 1.85592 -0.00013 0.00000 0.00051 0.00082 1.85674 A13 2.08827 0.00009 0.00000 -0.00231 -0.00240 2.08588 A14 2.02696 -0.00023 0.00000 -0.00914 -0.00916 2.01780 A15 2.09472 0.00008 0.00000 0.00619 0.00620 2.10092 A16 2.07784 -0.00008 0.00000 -0.00347 -0.00358 2.07426 A17 2.09604 -0.00001 0.00000 0.00027 0.00031 2.09635 A18 2.08316 0.00007 0.00000 0.00219 0.00223 2.08539 A19 2.08412 -0.00006 0.00000 -0.00225 -0.00228 2.08185 A20 2.07632 0.00002 0.00000 0.00101 0.00102 2.07734 A21 2.09565 0.00003 0.00000 0.00197 0.00197 2.09762 A22 2.16531 -0.00027 0.00000 -0.02967 -0.02991 2.13540 A23 1.52946 -0.00041 0.00000 -0.02517 -0.02540 1.50407 A24 1.54468 -0.00033 0.00000 -0.03245 -0.03246 1.51222 A25 2.08677 0.00000 0.00000 0.00288 0.00288 2.08965 A26 2.02292 0.00007 0.00000 0.00441 0.00433 2.02725 A27 2.09498 -0.00005 0.00000 -0.00133 -0.00138 2.09361 A28 2.20779 -0.00005 0.00000 -0.00056 -0.00058 2.20721 A29 2.08615 0.00017 0.00000 0.00866 0.00867 2.09482 A30 1.88456 -0.00004 0.00000 -0.00143 -0.00153 1.88303 A31 2.20971 -0.00007 0.00000 -0.00583 -0.00591 2.20380 A32 1.88521 0.00008 0.00000 0.00241 0.00240 1.88760 A33 2.08945 0.00003 0.00000 -0.00533 -0.00543 2.08403 A34 1.86174 0.00013 0.00000 0.00284 0.00277 1.86451 A35 2.28701 -0.00005 0.00000 0.00126 0.00129 2.28830 A36 2.13426 -0.00008 0.00000 -0.00403 -0.00400 2.13026 A37 1.42617 -0.00021 0.00000 -0.03087 -0.03059 1.39558 A38 0.86134 -0.00034 0.00000 -0.01068 -0.01023 0.85112 A39 1.86231 -0.00007 0.00000 -0.00326 -0.00348 1.85883 A40 2.29036 -0.00027 0.00000 -0.00691 -0.00713 2.28323 A41 2.13037 0.00034 0.00000 0.01027 0.01070 2.14106 A42 1.92364 -0.00012 0.00000 -0.00127 -0.00119 1.92244 A43 0.54305 -0.00002 0.00000 -0.02410 -0.02401 0.51904 A44 1.13043 -0.00045 0.00000 -0.04121 -0.04208 1.08835 D1 2.20042 -0.00014 0.00000 0.00276 0.00281 2.20323 D2 -2.03772 -0.00009 0.00000 -0.00027 -0.00015 -2.03788 D3 0.00121 -0.00011 0.00000 -0.00125 -0.00101 0.00020 D4 -2.04426 -0.00004 0.00000 0.00370 0.00373 -2.04053 D5 0.00078 0.00001 0.00000 0.00067 0.00076 0.00154 D6 2.03971 -0.00001 0.00000 -0.00031 -0.00009 2.03962 D7 -0.00132 -0.00001 0.00000 0.00510 0.00508 0.00376 D8 2.04372 0.00005 0.00000 0.00206 0.00211 2.04583 D9 -2.20054 0.00002 0.00000 0.00108 0.00126 -2.19928 D10 -0.76638 0.00021 0.00000 0.01286 0.01322 -0.75315 D11 -0.54436 0.00004 0.00000 -0.00208 -0.00147 -0.54584 D12 -2.82863 0.00012 0.00000 0.01189 0.01205 -2.81658 D13 -2.60662 -0.00005 0.00000 -0.00306 -0.00264 -2.60926 D14 1.44619 0.00020 0.00000 0.01085 0.01099 1.45718 D15 1.66820 0.00002 0.00000 -0.00410 -0.00370 1.66450 D16 -0.57258 -0.00004 0.00000 -0.00543 -0.00554 -0.57813 D17 2.98383 -0.00006 0.00000 -0.02003 -0.02015 2.96367 D18 -2.77452 -0.00003 0.00000 -0.00860 -0.00848 -2.78300 D19 0.78189 -0.00005 0.00000 -0.02320 -0.02309 0.75880 D20 1.49685 0.00002 0.00000 -0.00664 -0.00656 1.49029 D21 -1.22993 0.00000 0.00000 -0.02124 -0.02116 -1.25109 D22 0.57197 0.00010 0.00000 0.00121 0.00136 0.57334 D23 -2.97100 -0.00006 0.00000 -0.01111 -0.01086 -2.98186 D24 -1.49921 0.00017 0.00000 0.00373 0.00366 -1.49555 D25 1.24100 0.00000 0.00000 -0.00859 -0.00856 1.23243 D26 2.77179 0.00029 0.00000 0.00313 0.00269 2.77448 D27 -0.77119 0.00013 0.00000 -0.00919 -0.00953 -0.78072 D28 1.80409 0.00016 0.00000 0.05490 0.05470 1.85879 D29 -0.40675 0.00021 0.00000 0.05152 0.05149 -0.35526 D30 -2.41612 0.00016 0.00000 0.05272 0.05258 -2.36354 D31 -0.60429 -0.00015 0.00000 -0.00861 -0.00873 -0.61302 D32 2.78245 -0.00008 0.00000 -0.00424 -0.00428 2.77817 D33 2.95437 0.00009 0.00000 0.00782 0.00774 2.96211 D34 0.05792 0.00016 0.00000 0.01219 0.01219 0.07012 D35 -2.90034 0.00009 0.00000 0.00760 0.00769 -2.89265 D36 -0.00644 0.00004 0.00000 0.01119 0.01123 0.00479 D37 -0.00207 0.00000 0.00000 0.00299 0.00300 0.00093 D38 2.89183 -0.00004 0.00000 0.00659 0.00655 2.89838 D39 0.61281 0.00001 0.00000 -0.00194 -0.00181 0.61101 D40 -2.96085 0.00006 0.00000 0.01470 0.01477 -2.94608 D41 -2.77814 -0.00005 0.00000 0.00107 0.00115 -2.77699 D42 -0.06862 0.00000 0.00000 0.01771 0.01773 -0.05089 D43 -1.37219 0.00028 0.00000 -0.01529 -0.01437 -1.38656 D44 -0.91892 0.00026 0.00000 -0.05850 -0.05806 -0.97698 D45 -0.76719 0.00056 0.00000 -0.02202 -0.02206 -0.78925 D46 -2.87066 0.00021 0.00000 -0.05783 -0.05837 -2.92903 D47 0.94865 0.00019 0.00000 0.02909 0.02955 0.97819 D48 0.01011 -0.00006 0.00000 -0.01397 -0.01394 -0.00383 D49 -2.66008 -0.00016 0.00000 0.00656 0.00658 -2.65349 D50 2.66657 0.00016 0.00000 0.00282 0.00283 2.66940 D51 -0.00361 0.00006 0.00000 0.02335 0.02336 0.01974 D52 2.76693 0.00019 0.00000 -0.00287 -0.00283 2.76410 D53 -0.39488 0.00008 0.00000 0.00105 0.00107 -0.39381 D54 0.07075 0.00005 0.00000 -0.01554 -0.01554 0.05520 D55 -3.09106 -0.00006 0.00000 -0.01162 -0.01164 -3.10270 D56 -0.81574 0.00034 0.00000 0.00610 0.00610 -0.80964 D57 -0.06471 -0.00015 0.00000 -0.02308 -0.02310 -0.08782 D58 3.09590 -0.00011 0.00000 -0.02948 -0.02943 3.06647 D59 2.75904 0.00028 0.00000 0.02533 0.02533 2.78437 D60 -2.77312 -0.00021 0.00000 -0.00385 -0.00388 -2.77699 D61 0.38750 -0.00017 0.00000 -0.01025 -0.01021 0.37729 D62 -0.11381 -0.00015 0.00000 0.00056 0.00053 -0.11329 D63 3.04582 -0.00004 0.00000 -0.00300 -0.00301 3.04281 D64 1.20908 -0.00034 0.00000 -0.03900 -0.03897 1.17011 D65 0.11172 0.00017 0.00000 0.01289 0.01286 0.12459 D66 -3.04675 0.00012 0.00000 0.01837 0.01833 -3.02842 D67 1.67801 -0.00013 0.00000 0.03528 0.03520 1.71321 D68 -1.44208 -0.00008 0.00000 0.02820 0.02815 -1.41393 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.151266 0.001800 NO RMS Displacement 0.031764 0.001200 NO Predicted change in Energy=-6.831218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231043 -1.423231 0.762486 2 6 0 -2.686044 -0.879774 -0.593977 3 6 0 -2.873253 0.622241 -0.742230 4 6 0 -2.808926 1.423468 0.367903 5 6 0 -3.302998 0.935286 1.582075 6 1 0 -2.656732 1.023338 -1.714747 7 1 0 -1.615681 -1.051220 -0.629050 8 1 0 -3.107677 -1.416063 -1.429775 9 1 0 -3.929632 -2.235825 0.618768 10 1 0 -2.400824 -1.833624 1.327786 11 1 0 -2.604506 2.471844 0.264106 12 1 0 -3.471306 1.617984 2.392744 13 6 0 -3.829920 -0.328815 1.625257 14 1 0 -4.373310 -0.653889 2.492577 15 6 0 -5.605375 0.180549 0.310905 16 1 0 -6.033035 0.734406 1.111450 17 6 0 -5.112888 0.691980 -0.862252 18 1 0 -5.091167 1.718106 -1.141245 19 6 0 -6.048377 -1.208930 0.051091 20 6 0 -5.251961 -0.347071 -1.914469 21 8 0 -5.727011 -1.494035 -1.278407 22 8 0 -6.566198 -2.011657 0.762326 23 8 0 -5.019267 -0.309026 -3.080430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559602 0.000000 3 C 2.564398 1.520879 0.000000 4 C 2.904750 2.499047 1.370583 0.000000 5 C 2.497901 2.900047 2.384338 1.398800 0.000000 6 H 3.528769 2.208805 1.074035 2.126193 3.360721 7 H 2.164291 1.084574 2.096370 2.922641 3.417941 8 H 2.195741 1.078860 2.163875 3.373993 3.825994 9 H 1.081198 2.203664 3.337183 3.835275 3.372917 10 H 1.085012 2.164337 3.246448 3.420025 2.923259 11 H 3.976498 3.460679 2.122727 1.073151 2.141481 12 H 3.458968 3.971893 3.343237 2.139291 1.073121 13 C 1.516831 2.556757 2.724833 2.386182 1.370205 14 H 2.211307 3.524869 3.787170 3.358117 2.121334 15 C 2.900601 3.235056 2.961195 3.060755 2.736135 16 H 3.553637 4.088569 3.665096 3.379725 2.777578 17 C 3.264235 2.903783 2.243933 2.712304 3.051169 18 H 4.117311 3.582331 2.505849 2.751901 3.350645 19 C 2.913653 3.439438 3.750194 4.186159 3.805085 20 C 3.522544 2.934519 2.823467 3.783179 4.203417 21 O 3.224921 3.176987 3.593055 4.442677 4.467639 22 O 3.386666 4.263368 4.779011 5.106148 4.472688 23 O 4.382602 3.457186 3.307540 4.447262 5.121801 6 7 8 9 10 6 H 0.000000 7 H 2.562482 0.000000 8 H 2.497045 1.732143 0.000000 9 H 4.205675 2.883523 2.354602 0.000000 10 H 4.181474 2.248959 2.877176 1.732549 0.000000 11 H 2.452908 3.766628 4.270624 4.903456 4.439590 12 H 4.229494 4.438383 4.893804 4.267188 3.767448 13 C 3.789501 3.241393 3.322193 2.158622 2.096487 14 H 4.843687 4.184131 4.191370 2.492094 2.576667 15 C 3.675331 4.280003 3.437678 2.956646 3.919195 16 H 4.412515 5.072555 4.431711 3.672780 4.453598 17 C 2.620925 3.914535 2.964254 3.487916 4.304676 18 H 2.595782 4.473311 3.720281 4.481113 5.094001 19 C 4.427692 4.487343 3.299028 2.421952 3.914695 20 C 2.941619 3.920543 2.444510 3.425381 4.566294 21 O 3.994268 4.185784 2.624863 2.716634 4.239232 22 O 5.534529 5.231250 4.137802 2.649970 4.207349 23 O 3.036751 4.259637 2.757602 4.310908 5.349114 11 12 13 14 15 11 H 0.000000 12 H 2.451840 0.000000 13 C 3.346350 2.123127 0.000000 14 H 4.226696 2.446423 1.073867 0.000000 15 C 3.775902 3.309762 2.266983 2.640826 0.000000 16 H 3.935923 2.997479 2.499630 2.567015 1.063260 17 C 3.275450 3.761286 2.979216 3.689610 1.371278 18 H 2.954084 3.888837 3.665264 4.398447 2.176518 19 C 5.045167 4.485095 2.859047 3.012437 1.481352 20 C 4.438636 5.058088 3.814734 4.504245 2.314211 21 O 5.278028 5.315094 3.658956 4.093736 2.311912 22 O 6.003749 5.040924 3.326233 3.105811 2.435719 23 O 4.974960 6.005430 4.853703 5.620908 3.476257 16 17 18 19 20 16 H 0.000000 17 C 2.178065 0.000000 18 H 2.632377 1.063598 0.000000 19 C 2.213854 2.307118 3.302340 0.000000 20 C 3.306940 1.485305 2.211037 2.289215 0.000000 21 O 3.281922 2.308462 3.277340 1.397185 1.394910 22 O 2.819045 3.472898 4.439643 1.190951 3.415157 23 O 4.437153 2.435384 2.806220 3.416916 1.189562 21 22 23 21 O 0.000000 22 O 2.266441 0.000000 23 O 2.269897 4.478696 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 0.986875 -0.823092 -1.412585 2 6 0 0.913237 0.733752 -1.468937 3 6 0 1.312675 1.388142 -0.155431 4 6 0 2.266890 0.796695 0.630801 5 6 0 2.327415 -0.599810 0.683269 6 1 0 1.134074 2.445211 -0.090185 7 1 0 1.626467 1.086215 -2.206076 8 1 0 -0.057270 1.069289 -1.799796 9 1 0 0.055168 -1.281080 -1.714508 10 1 0 1.734155 -1.158666 -2.124073 11 1 0 2.796553 1.376191 1.362439 12 1 0 2.903027 -1.071533 1.456404 13 6 0 1.436065 -1.332084 -0.056145 14 1 0 1.346330 -2.389847 0.105950 15 6 0 -0.368042 -0.672382 1.147683 16 1 0 -0.044889 -1.281683 1.956909 17 6 0 -0.398889 0.698294 1.121241 18 1 0 -0.106295 1.349552 1.909589 19 6 0 -1.405499 -1.168984 0.214155 20 6 0 -1.476650 1.118995 0.189806 21 8 0 -1.972872 -0.046490 -0.394302 22 8 0 -1.753341 -2.276277 -0.052816 23 8 0 -1.892758 2.200164 -0.080356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034178 0.8981132 0.6847089 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9194809849 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.014530 -0.000233 -0.017386 Ang= 2.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603502686 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0019 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 -0.000277832 -0.000970084 -0.000528092 2 6 -0.000638206 0.000003498 0.000335171 3 6 -0.000443299 -0.001486893 -0.000793538 4 6 -0.000137880 -0.000735969 0.001539096 5 6 0.001001673 0.000864297 -0.001291626 6 1 0.000035057 0.000696574 0.000297614 7 1 -0.000030492 -0.000091789 -0.000052673 8 1 -0.000023276 0.000228284 -0.000342904 9 1 0.001118508 0.001121010 0.000077193 10 1 -0.000106680 0.000133587 0.000045128 11 1 -0.000040996 -0.000030147 0.000134924 12 1 -0.000292851 -0.000098390 0.000018730 13 6 -0.001178398 0.000676640 -0.000046003 14 1 0.000423663 -0.000287980 0.000239020 15 6 0.000002376 -0.001369670 0.001447882 16 1 -0.000334559 -0.000457546 0.000070520 17 6 0.000689032 0.000812657 -0.003151684 18 1 0.000232361 -0.000066558 -0.000212872 19 6 -0.000669830 0.000288950 0.000084409 20 6 -0.000446836 0.001901005 0.004422035 21 8 0.000500127 0.000386708 -0.000264310 22 8 -0.000063971 -0.000428694 0.000325329 23 8 0.000682309 -0.001089489 -0.002353347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422035 RMS 0.000963996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607659 RMS 0.000463869 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 35 38 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29694 -0.00277 0.00281 0.00800 0.01395 Eigenvalues --- 0.01939 0.02272 0.02397 0.02853 0.03357 Eigenvalues --- 0.03625 0.04266 0.04515 0.04655 0.04865 Eigenvalues --- 0.05328 0.05563 0.05641 0.06881 0.07144 Eigenvalues --- 0.07332 0.08322 0.08446 0.09670 0.10052 Eigenvalues --- 0.10965 0.11076 0.11857 0.12176 0.12601 Eigenvalues --- 0.14840 0.15906 0.17628 0.18809 0.19615 Eigenvalues --- 0.19948 0.22170 0.22766 0.23995 0.25844 Eigenvalues --- 0.27352 0.29114 0.30816 0.33728 0.34596 Eigenvalues --- 0.34865 0.37690 0.39592 0.40203 0.40592 Eigenvalues --- 0.40642 0.40684 0.40742 0.40877 0.41048 Eigenvalues --- 0.42334 0.43410 0.45694 0.53224 0.63236 Eigenvalues --- 0.66406 0.72756 0.81834 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D50 D64 1 -0.31661 -0.24812 0.21246 0.19295 0.19242 R19 A44 D31 R8 A23 1 -0.18594 0.18457 0.18293 -0.18095 0.16386 RFO step: Lambda0=7.353880748D-06 Lambda=-2.86138163D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03781399 RMS(Int)= 0.00120611 Iteration 2 RMS(Cart)= 0.00157962 RMS(Int)= 0.00060790 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00060790 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94722 -0.00033 0.00000 0.00166 0.00311 2.95033 R2 2.04317 -0.00148 0.00000 -0.00501 -0.00458 2.03859 R3 2.05038 -0.00011 0.00000 -0.00101 -0.00101 2.04937 R4 2.86639 0.00035 0.00000 0.00074 0.00089 2.86728 R5 2.87404 -0.00048 0.00000 -0.00784 -0.00791 2.86614 R6 2.04955 -0.00001 0.00000 0.00056 0.00056 2.05011 R7 2.03875 -0.00035 0.00000 -0.00716 -0.00650 2.03225 R8 2.59003 0.00048 0.00000 0.00235 0.00225 2.59227 R9 2.02963 0.00000 0.00000 -0.00010 -0.00010 2.02953 R10 2.64335 -0.00158 0.00000 -0.00638 -0.00648 2.63687 R11 2.02796 -0.00005 0.00000 -0.00019 -0.00019 2.02777 R12 2.02791 0.00000 0.00000 -0.00022 -0.00022 2.02769 R13 2.58931 -0.00009 0.00000 0.01290 0.01290 2.60221 R14 5.21111 -0.00045 0.00000 -0.10984 -0.10773 5.10338 R15 6.47303 -0.00056 0.00000 0.19428 0.19414 6.66717 R16 8.14644 0.00038 0.00000 0.16086 0.15891 8.30535 R17 2.02931 0.00007 0.00000 0.00023 0.00023 2.02954 R18 2.00927 -0.00005 0.00000 -0.00051 -0.00051 2.00876 R19 2.59134 0.00261 0.00000 0.01456 0.01459 2.60593 R20 2.79935 -0.00030 0.00000 -0.00533 -0.00530 2.79405 R21 2.00991 0.00000 0.00000 0.00064 0.00064 2.01055 R22 2.80682 -0.00140 0.00000 -0.02371 -0.02371 2.78311 R23 2.64030 -0.00018 0.00000 -0.00486 -0.00487 2.63543 R24 2.25057 0.00051 0.00000 0.00323 0.00323 2.25380 R25 2.63600 -0.00018 0.00000 -0.00234 -0.00239 2.63361 R26 2.24795 0.00220 0.00000 0.01320 0.01328 2.26123 A1 1.95203 -0.00003 0.00000 -0.00226 -0.00084 1.95119 A2 1.89395 0.00002 0.00000 0.00226 0.00297 1.89692 A3 1.96196 0.00015 0.00000 -0.00128 -0.00302 1.95894 A4 1.85394 0.00006 0.00000 0.00572 0.00475 1.85869 A5 1.94204 -0.00013 0.00000 -0.00616 -0.00595 1.93609 A6 1.85320 -0.00007 0.00000 0.00271 0.00302 1.85622 A7 1.96698 -0.00021 0.00000 0.00081 0.00021 1.96720 A8 1.89432 -0.00015 0.00000 -0.00018 -0.00037 1.89395 A9 1.94337 0.00026 0.00000 -0.01013 -0.00843 1.93494 A10 1.84881 0.00019 0.00000 0.00098 0.00126 1.85007 A11 1.94690 -0.00003 0.00000 0.00679 0.00537 1.95228 A12 1.85674 -0.00007 0.00000 0.00225 0.00246 1.85919 A13 2.08588 -0.00018 0.00000 0.00630 0.00603 2.09191 A14 2.01780 0.00074 0.00000 0.02147 0.02161 2.03941 A15 2.10092 -0.00060 0.00000 -0.01741 -0.01764 2.08328 A16 2.07426 0.00041 0.00000 0.00642 0.00631 2.08057 A17 2.09635 -0.00006 0.00000 -0.00295 -0.00293 2.09342 A18 2.08539 -0.00038 0.00000 -0.00357 -0.00344 2.08195 A19 2.08185 0.00024 0.00000 0.00924 0.00926 2.09110 A20 2.07734 -0.00004 0.00000 -0.00776 -0.00778 2.06956 A21 2.09762 -0.00022 0.00000 0.00010 0.00013 2.09775 A22 2.13540 0.00003 0.00000 0.01088 0.00908 2.14448 A23 1.50407 -0.00031 0.00000 -0.05595 -0.05601 1.44806 A24 1.51222 -0.00005 0.00000 -0.05781 -0.05769 1.45453 A25 2.08965 -0.00026 0.00000 -0.01115 -0.01124 2.07841 A26 2.02725 -0.00010 0.00000 -0.00117 -0.00120 2.02605 A27 2.09361 0.00025 0.00000 0.00415 0.00400 2.09760 A28 2.20721 0.00035 0.00000 0.00352 0.00335 2.21055 A29 2.09482 -0.00065 0.00000 -0.01413 -0.01415 2.08067 A30 1.88303 0.00025 0.00000 -0.00033 -0.00039 1.88264 A31 2.20380 0.00065 0.00000 0.00775 0.00775 2.21155 A32 1.88760 -0.00080 0.00000 0.00018 0.00007 1.88767 A33 2.08403 0.00016 0.00000 0.00370 0.00351 2.08754 A34 1.86451 -0.00059 0.00000 -0.00538 -0.00541 1.85910 A35 2.28830 0.00034 0.00000 0.00239 0.00241 2.29070 A36 2.13026 0.00025 0.00000 0.00303 0.00304 2.13331 A37 1.39558 0.00021 0.00000 -0.00959 -0.00885 1.38673 A38 0.85112 0.00020 0.00000 0.01174 0.01128 0.86239 A39 1.85883 0.00053 0.00000 0.00214 0.00210 1.86093 A40 2.28323 0.00061 0.00000 0.02086 0.02101 2.30424 A41 2.14106 -0.00113 0.00000 -0.02337 -0.02398 2.11708 A42 1.92244 0.00060 0.00000 0.00717 0.00700 1.92944 A43 0.51904 -0.00022 0.00000 -0.04294 -0.04370 0.47534 A44 1.08835 -0.00009 0.00000 -0.00410 -0.00474 1.08361 D1 2.20323 -0.00002 0.00000 0.06781 0.06812 2.27135 D2 -2.03788 0.00000 0.00000 0.06938 0.06956 -1.96832 D3 0.00020 -0.00003 0.00000 0.06621 0.06752 0.06771 D4 -2.04053 0.00004 0.00000 0.07489 0.07529 -1.96524 D5 0.00154 0.00006 0.00000 0.07646 0.07673 0.07828 D6 2.03962 0.00004 0.00000 0.07329 0.07469 2.11431 D7 0.00376 0.00005 0.00000 0.07891 0.07912 0.08288 D8 2.04583 0.00007 0.00000 0.08048 0.08056 2.12639 D9 -2.19928 0.00004 0.00000 0.07731 0.07852 -2.12076 D10 -0.75315 -0.00014 0.00000 0.00318 0.00485 -0.74831 D11 -0.54584 0.00016 0.00000 0.00673 0.00879 -0.53704 D12 -2.81658 -0.00018 0.00000 -0.00180 -0.00120 -2.81777 D13 -2.60926 0.00013 0.00000 0.00175 0.00275 -2.60651 D14 1.45718 -0.00006 0.00000 -0.00515 -0.00445 1.45273 D15 1.66450 0.00024 0.00000 -0.00160 -0.00050 1.66399 D16 -0.57813 -0.00014 0.00000 -0.06578 -0.06565 -0.64378 D17 2.96367 0.00010 0.00000 -0.04545 -0.04530 2.91837 D18 -2.78300 -0.00013 0.00000 -0.05683 -0.05749 -2.84050 D19 0.75880 0.00012 0.00000 -0.03650 -0.03715 0.72165 D20 1.49029 -0.00009 0.00000 -0.06204 -0.06182 1.42847 D21 -1.25109 0.00016 0.00000 -0.04171 -0.04148 -1.29257 D22 0.57334 -0.00006 0.00000 -0.05500 -0.05536 0.51797 D23 -2.98186 -0.00030 0.00000 -0.03330 -0.03337 -3.01524 D24 -1.49555 0.00011 0.00000 -0.05584 -0.05582 -1.55137 D25 1.23243 -0.00012 0.00000 -0.03415 -0.03383 1.19860 D26 2.77448 0.00010 0.00000 -0.06249 -0.06219 2.71228 D27 -0.78072 -0.00014 0.00000 -0.04079 -0.04020 -0.82093 D28 1.85879 0.00033 0.00000 0.10168 0.10168 1.96047 D29 -0.35526 0.00043 0.00000 0.10324 0.10382 -0.25144 D30 -2.36354 0.00025 0.00000 0.09732 0.09814 -2.26540 D31 -0.61302 -0.00020 0.00000 0.00359 0.00380 -0.60922 D32 2.77817 -0.00004 0.00000 0.00454 0.00460 2.78278 D33 2.96211 -0.00028 0.00000 -0.02878 -0.02830 2.93381 D34 0.07012 -0.00012 0.00000 -0.02783 -0.02750 0.04261 D35 -2.89265 0.00010 0.00000 0.00764 0.00758 -2.88507 D36 0.00479 0.00000 0.00000 0.01484 0.01500 0.01979 D37 0.00093 -0.00001 0.00000 0.00677 0.00685 0.00779 D38 2.89838 -0.00012 0.00000 0.01397 0.01427 2.91265 D39 0.61101 0.00005 0.00000 0.01499 0.01485 0.62586 D40 -2.94608 -0.00029 0.00000 -0.00752 -0.00773 -2.95381 D41 -2.77699 0.00001 0.00000 0.02355 0.02359 -2.75340 D42 -0.05089 -0.00033 0.00000 0.00103 0.00101 -0.04988 D43 -1.38656 0.00028 0.00000 -0.07524 -0.07444 -1.46100 D44 -0.97698 0.00103 0.00000 -0.08659 -0.08676 -1.06374 D45 -0.78925 0.00044 0.00000 -0.01520 -0.01583 -0.80508 D46 -2.92903 0.00003 0.00000 -0.02051 -0.02048 -2.94952 D47 0.97819 0.00027 0.00000 0.04510 0.04565 1.02384 D48 -0.00383 0.00015 0.00000 0.04724 0.04739 0.04356 D49 -2.65349 0.00016 0.00000 0.02195 0.02201 -2.63148 D50 2.66940 -0.00015 0.00000 0.01876 0.01893 2.68833 D51 0.01974 -0.00013 0.00000 -0.00653 -0.00646 0.01328 D52 2.76410 0.00017 0.00000 -0.03178 -0.03167 2.73243 D53 -0.39381 -0.00009 0.00000 -0.02831 -0.02815 -0.42195 D54 0.05520 0.00014 0.00000 -0.01074 -0.01088 0.04433 D55 -3.10270 -0.00012 0.00000 -0.00728 -0.00736 -3.11006 D56 -0.80964 0.00000 0.00000 0.01497 0.01501 -0.79463 D57 -0.08782 0.00006 0.00000 0.02160 0.02157 -0.06624 D58 3.06647 0.00031 0.00000 0.05575 0.05627 3.12274 D59 2.78437 -0.00017 0.00000 -0.00972 -0.00976 2.77461 D60 -2.77699 -0.00011 0.00000 -0.00309 -0.00319 -2.78019 D61 0.37729 0.00013 0.00000 0.03106 0.03151 0.40880 D62 -0.11329 -0.00013 0.00000 0.02481 0.02496 -0.08833 D63 3.04281 0.00010 0.00000 0.02173 0.02183 3.06464 D64 1.17011 0.00002 0.00000 -0.03567 -0.03502 1.13509 D65 0.12459 0.00014 0.00000 -0.02798 -0.02822 0.09636 D66 -3.02842 -0.00007 0.00000 -0.05830 -0.05801 -3.08643 D67 1.71321 0.00006 0.00000 0.01730 0.01670 1.72991 D68 -1.41393 0.00032 0.00000 0.05597 0.05539 -1.35854 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.177247 0.001800 NO RMS Displacement 0.037493 0.001200 NO Predicted change in Energy=-6.558737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214808 -1.420060 0.790799 2 6 0 -2.723166 -0.898988 -0.596380 3 6 0 -2.878910 0.602175 -0.746772 4 6 0 -2.805900 1.410533 0.359114 5 6 0 -3.309048 0.947453 1.575444 6 1 0 -2.674153 1.016370 -1.716281 7 1 0 -1.660503 -1.099540 -0.682825 8 1 0 -3.201472 -1.433408 -1.397722 9 1 0 -3.886493 -2.258023 0.688772 10 1 0 -2.358091 -1.778550 1.350809 11 1 0 -2.584665 2.454404 0.245871 12 1 0 -3.476363 1.636702 2.380602 13 6 0 -3.842592 -0.320948 1.627483 14 1 0 -4.389799 -0.641429 2.494263 15 6 0 -5.601030 0.166856 0.315430 16 1 0 -6.054241 0.692981 1.120254 17 6 0 -5.116442 0.711537 -0.855099 18 1 0 -5.089665 1.743354 -1.113178 19 6 0 -6.027777 -1.219313 0.028165 20 6 0 -5.238050 -0.301272 -1.917379 21 8 0 -5.719016 -1.459925 -1.310381 22 8 0 -6.528177 -2.048298 0.724456 23 8 0 -4.966769 -0.276570 -3.082552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561247 0.000000 3 C 2.562496 1.516695 0.000000 4 C 2.892372 2.500740 1.371771 0.000000 5 C 2.495930 2.910226 2.386822 1.395371 0.000000 6 H 3.537506 2.219274 1.073979 2.116598 3.353102 7 H 2.165678 1.084871 2.093905 2.949243 3.465206 8 H 2.188603 1.075421 2.161338 3.366148 3.810483 9 H 1.078773 2.202707 3.355107 3.838575 3.375604 10 H 1.084478 2.167592 3.215424 3.369606 2.895837 11 H 3.963017 3.460319 2.121950 1.073050 2.136211 12 H 3.455384 3.982393 3.347785 2.141749 1.073005 13 C 1.517300 2.555936 2.723587 2.383594 1.377032 14 H 2.211031 3.520806 3.785979 3.358295 2.129976 15 C 2.904881 3.201487 2.954270 3.059640 2.729495 16 H 3.554695 4.071517 3.684664 3.412614 2.794286 17 C 3.296801 2.896290 2.242820 2.702131 3.038069 18 H 4.140942 3.584601 2.514752 2.737517 3.321557 19 C 2.921421 3.378331 3.719369 4.172063 3.805316 20 C 3.560818 2.902920 2.784256 3.745404 4.180929 21 O 3.269190 3.130426 3.554731 4.417351 4.464459 22 O 3.373055 4.188511 4.744119 5.094344 4.479006 23 O 4.402248 3.406202 3.253801 4.400084 5.093446 6 7 8 9 10 6 H 0.000000 7 H 2.563707 0.000000 8 H 2.526056 1.731222 0.000000 9 H 4.239776 2.859789 2.345784 0.000000 10 H 4.161553 2.254629 2.895659 1.733263 0.000000 11 H 2.434336 3.787753 4.265786 4.908960 4.380654 12 H 4.220522 4.490986 4.876154 4.266073 3.738309 13 C 3.786084 3.271886 3.286407 2.152989 2.098785 14 H 4.839465 4.213408 4.145709 2.475174 2.593910 15 C 3.662804 4.257701 3.354641 2.993168 3.920877 16 H 4.424421 5.076332 4.358902 3.686967 4.452319 17 C 2.607552 3.905533 2.926147 3.565753 4.321466 18 H 2.593634 4.475087 3.706488 4.550347 5.092793 19 C 4.391829 4.426390 3.172853 2.469902 3.940651 20 C 2.889669 3.867841 2.387347 3.528116 4.599736 21 O 3.945628 4.122527 2.519198 2.826961 4.298753 22 O 5.495715 5.155078 3.993582 2.650236 4.225482 23 O 2.965549 4.167417 2.700593 4.395001 5.358717 11 12 13 14 15 11 H 0.000000 12 H 2.453740 0.000000 13 C 3.345716 2.129250 0.000000 14 H 4.230598 2.457065 1.073988 0.000000 15 C 3.786314 3.307506 2.247563 2.620633 0.000000 16 H 3.988122 3.020686 2.485301 2.537501 1.062991 17 C 3.264907 3.743735 2.975220 3.684664 1.379000 18 H 2.937283 3.849755 3.650720 4.380711 2.188095 19 C 5.039704 4.494496 2.853052 3.016381 1.478546 20 C 4.394753 5.033084 3.809690 4.505310 2.310051 21 O 5.250529 5.314316 3.667326 4.112428 2.302954 22 O 6.004554 5.063163 3.318368 3.111938 2.435942 23 O 4.920472 5.977289 4.842538 5.618441 3.484996 16 17 18 19 20 16 H 0.000000 17 C 2.186740 0.000000 18 H 2.649888 1.063940 0.000000 19 C 2.202322 2.310599 3.310606 0.000000 20 C 3.298776 1.472756 2.202102 2.291639 0.000000 21 O 3.264256 2.299049 3.270469 1.394609 1.393647 22 O 2.809961 3.479178 4.452285 1.192660 3.419915 23 O 4.448169 2.441374 2.823762 3.419220 1.196592 21 22 23 21 O 0.000000 22 O 2.267484 0.000000 23 O 2.259822 4.479992 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 1.023433 -0.851494 -1.401878 2 6 0 0.852634 0.698529 -1.477686 3 6 0 1.265306 1.396528 -0.195943 4 6 0 2.241448 0.848052 0.596570 5 6 0 2.335423 -0.540415 0.698497 6 1 0 1.063543 2.449343 -0.130337 7 1 0 1.510585 1.080200 -2.251233 8 1 0 -0.148422 0.959647 -1.771344 9 1 0 0.132191 -1.368750 -1.721076 10 1 0 1.812532 -1.147867 -2.084211 11 1 0 2.767411 1.462914 1.301370 12 1 0 2.923938 -0.979225 1.481080 13 6 0 1.454606 -1.314959 -0.022933 14 1 0 1.385943 -2.370429 0.163396 15 6 0 -0.353005 -0.676319 1.150192 16 1 0 -0.042202 -1.289575 1.960913 17 6 0 -0.403001 0.701657 1.132269 18 1 0 -0.103555 1.359175 1.913275 19 6 0 -1.384979 -1.179850 0.218750 20 6 0 -1.474535 1.110014 0.208111 21 8 0 -1.973694 -0.058292 -0.364736 22 8 0 -1.716848 -2.290652 -0.061286 23 8 0 -1.890201 2.185707 -0.111168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030472 0.9066231 0.6894882 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3362197288 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.006769 -0.001438 -0.006910 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603138811 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0019 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 -0.000147943 0.001934164 -0.001070743 2 6 0.001691553 -0.001583519 0.001818710 3 6 -0.005348162 0.001707572 -0.000862858 4 6 0.000646958 0.001642549 0.005243150 5 6 0.000440972 -0.003642976 -0.001603731 6 1 0.001143313 -0.002014624 -0.000535449 7 1 -0.000247441 -0.000425672 0.000031887 8 1 0.000395369 -0.000447813 -0.002368302 9 1 -0.000226250 -0.000492257 -0.000649408 10 1 0.000060417 0.000228500 0.000281388 11 1 -0.000025426 0.000131929 -0.000217905 12 1 -0.000177322 0.000320371 -0.000455428 13 6 -0.001833589 0.003550950 -0.001138658 14 1 0.000787392 0.000289697 0.000471403 15 6 0.002398747 0.001458067 0.002281281 16 1 0.000036203 0.001135607 0.000099651 17 6 0.003137448 0.002118656 0.001947860 18 1 -0.000653657 -0.000178735 0.000691399 19 6 -0.002291732 -0.001474526 -0.001002641 20 6 0.001809235 -0.005924290 -0.011606590 21 8 -0.000382964 -0.003290691 0.001256069 22 8 0.001340369 0.001417797 -0.001053721 23 8 -0.002553488 0.003539244 0.008442637 ------------------------------------------------------------------- Cartesian Forces: Max 0.011606590 RMS 0.002544005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007828397 RMS 0.001473720 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 35 49 50 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29521 0.00031 0.00311 0.00814 0.01403 Eigenvalues --- 0.01975 0.02275 0.02403 0.02854 0.03374 Eigenvalues --- 0.03615 0.04256 0.04505 0.04644 0.04876 Eigenvalues --- 0.05328 0.05557 0.05648 0.06850 0.07143 Eigenvalues --- 0.07297 0.08306 0.08380 0.09642 0.10079 Eigenvalues --- 0.10818 0.10979 0.11893 0.12209 0.12634 Eigenvalues --- 0.14724 0.15792 0.17606 0.18730 0.19542 Eigenvalues --- 0.19940 0.22049 0.22789 0.23872 0.25827 Eigenvalues --- 0.27190 0.28980 0.30851 0.33685 0.34661 Eigenvalues --- 0.34938 0.37598 0.39583 0.40201 0.40591 Eigenvalues --- 0.40637 0.40683 0.40743 0.40877 0.41043 Eigenvalues --- 0.42131 0.43441 0.45699 0.53194 0.63127 Eigenvalues --- 0.66419 0.73030 0.80668 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R15 D50 1 -0.31188 -0.24288 0.20180 0.19450 0.19025 A44 R19 D31 R8 A23 1 0.18848 -0.18594 0.18268 -0.17989 0.16674 RFO step: Lambda0=2.664223430D-04 Lambda=-1.02843414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02095759 RMS(Int)= 0.00038017 Iteration 2 RMS(Cart)= 0.00061694 RMS(Int)= 0.00018036 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95033 -0.00154 0.00000 -0.00414 -0.00379 2.94654 R2 2.03859 0.00063 0.00000 0.00201 0.00221 2.04079 R3 2.04937 0.00012 0.00000 0.00055 0.00055 2.04991 R4 2.86728 0.00134 0.00000 0.00151 0.00156 2.86884 R5 2.86614 0.00127 0.00000 0.00573 0.00571 2.87185 R6 2.05011 -0.00017 0.00000 -0.00037 -0.00037 2.04974 R7 2.03225 0.00044 0.00000 0.00713 0.00718 2.03944 R8 2.59227 0.00269 0.00000 -0.00192 -0.00196 2.59031 R9 2.02953 -0.00008 0.00000 0.00021 0.00021 2.02974 R10 2.63687 -0.00259 0.00000 0.00421 0.00418 2.64104 R11 2.02777 0.00015 0.00000 0.00010 0.00010 2.02787 R12 2.02769 -0.00011 0.00000 0.00025 0.00025 2.02794 R13 2.60221 -0.00294 0.00000 -0.01413 -0.01412 2.58809 R14 5.10338 -0.00086 0.00000 0.05758 0.05808 5.16147 R15 6.66717 -0.00147 0.00000 -0.08961 -0.08955 6.57762 R16 8.30535 -0.00030 0.00000 -0.06855 -0.06912 8.23623 R17 2.02954 -0.00011 0.00000 -0.00018 -0.00018 2.02936 R18 2.00876 0.00062 0.00000 0.00066 0.00066 2.00942 R19 2.60593 -0.00097 0.00000 -0.00977 -0.00977 2.59616 R20 2.79405 0.00243 0.00000 0.00752 0.00752 2.80157 R21 2.01055 -0.00036 0.00000 -0.00137 -0.00137 2.00919 R22 2.78311 0.00402 0.00000 0.01686 0.01686 2.79997 R23 2.63543 0.00074 0.00000 0.00126 0.00127 2.63670 R24 2.25380 -0.00216 0.00000 -0.00278 -0.00278 2.25102 R25 2.63361 0.00219 0.00000 0.00608 0.00607 2.63968 R26 2.26123 -0.00783 0.00000 -0.01217 -0.01207 2.24916 A1 1.95119 0.00056 0.00000 -0.00152 -0.00122 1.94997 A2 1.89692 -0.00005 0.00000 -0.00202 -0.00180 1.89512 A3 1.95894 0.00008 0.00000 0.00463 0.00418 1.96313 A4 1.85869 0.00029 0.00000 -0.00290 -0.00316 1.85553 A5 1.93609 -0.00103 0.00000 0.00628 0.00637 1.94246 A6 1.85622 0.00016 0.00000 -0.00531 -0.00525 1.85097 A7 1.96720 -0.00098 0.00000 -0.00168 -0.00170 1.96550 A8 1.89395 0.00007 0.00000 0.00207 0.00203 1.89597 A9 1.93494 0.00072 0.00000 0.00939 0.00966 1.94460 A10 1.85007 0.00097 0.00000 0.00030 0.00032 1.85038 A11 1.95228 -0.00060 0.00000 -0.00557 -0.00595 1.94633 A12 1.85919 -0.00011 0.00000 -0.00495 -0.00482 1.85437 A13 2.09191 0.00012 0.00000 0.00034 0.00033 2.09223 A14 2.03941 -0.00227 0.00000 -0.01846 -0.01844 2.02097 A15 2.08328 0.00182 0.00000 0.01399 0.01393 2.09721 A16 2.08057 -0.00107 0.00000 -0.00392 -0.00398 2.07659 A17 2.09342 0.00031 0.00000 0.00132 0.00134 2.09475 A18 2.08195 0.00071 0.00000 0.00230 0.00234 2.08428 A19 2.09110 -0.00090 0.00000 -0.00882 -0.00883 2.08227 A20 2.06956 0.00095 0.00000 0.00684 0.00683 2.07639 A21 2.09775 -0.00009 0.00000 -0.00018 -0.00019 2.09756 A22 2.14448 -0.00221 0.00000 0.00749 0.00688 2.15137 A23 1.44806 -0.00211 0.00000 0.02768 0.02776 1.47583 A24 1.45453 -0.00176 0.00000 0.02931 0.02941 1.48394 A25 2.07841 0.00038 0.00000 0.00456 0.00459 2.08300 A26 2.02605 0.00008 0.00000 -0.00044 -0.00047 2.02558 A27 2.09760 -0.00070 0.00000 -0.00194 -0.00197 2.09564 A28 2.21055 -0.00049 0.00000 -0.00250 -0.00255 2.20800 A29 2.08067 0.00138 0.00000 0.00990 0.00991 2.09058 A30 1.88264 -0.00109 0.00000 -0.00081 -0.00084 1.88180 A31 2.21155 -0.00088 0.00000 -0.00343 -0.00339 2.20816 A32 1.88767 0.00084 0.00000 0.00066 0.00064 1.88831 A33 2.08754 0.00017 0.00000 0.00038 0.00035 2.08789 A34 1.85910 0.00185 0.00000 0.00528 0.00526 1.86437 A35 2.29070 -0.00106 0.00000 -0.00403 -0.00403 2.28668 A36 2.13331 -0.00080 0.00000 -0.00132 -0.00132 2.13199 A37 1.38673 -0.00259 0.00000 0.00532 0.00556 1.39229 A38 0.86239 -0.00136 0.00000 -0.00559 -0.00575 0.85664 A39 1.86093 -0.00037 0.00000 -0.00114 -0.00118 1.85975 A40 2.30424 -0.00276 0.00000 -0.01436 -0.01438 2.28986 A41 2.11708 0.00313 0.00000 0.01646 0.01627 2.13335 A42 1.92944 -0.00137 0.00000 -0.00573 -0.00578 1.92367 A43 0.47534 0.00025 0.00000 0.02307 0.02268 0.49802 A44 1.08361 -0.00323 0.00000 -0.00045 -0.00080 1.08281 D1 2.27135 -0.00116 0.00000 -0.01980 -0.01970 2.25165 D2 -1.96832 -0.00049 0.00000 -0.01910 -0.01901 -1.98733 D3 0.06771 -0.00018 0.00000 -0.01855 -0.01814 0.04957 D4 -1.96524 -0.00050 0.00000 -0.02551 -0.02541 -1.99064 D5 0.07828 0.00017 0.00000 -0.02481 -0.02472 0.05356 D6 2.11431 0.00049 0.00000 -0.02426 -0.02385 2.09046 D7 0.08288 -0.00028 0.00000 -0.03060 -0.03055 0.05233 D8 2.12639 0.00038 0.00000 -0.02989 -0.02986 2.09653 D9 -2.12076 0.00070 0.00000 -0.02934 -0.02899 -2.14975 D10 -0.74831 0.00093 0.00000 -0.00894 -0.00843 -0.75674 D11 -0.53704 -0.00072 0.00000 -0.01283 -0.01223 -0.54928 D12 -2.81777 0.00050 0.00000 -0.00386 -0.00364 -2.82141 D13 -2.60651 -0.00115 0.00000 -0.00775 -0.00744 -2.61395 D14 1.45273 0.00067 0.00000 0.00087 0.00114 1.45387 D15 1.66399 -0.00098 0.00000 -0.00302 -0.00266 1.66134 D16 -0.64378 -0.00050 0.00000 0.03032 0.03035 -0.61343 D17 2.91837 0.00026 0.00000 0.02549 0.02555 2.94392 D18 -2.84050 -0.00050 0.00000 0.02387 0.02369 -2.81681 D19 0.72165 0.00026 0.00000 0.01905 0.01889 0.74054 D20 1.42847 -0.00041 0.00000 0.02711 0.02719 1.45566 D21 -1.29257 0.00035 0.00000 0.02229 0.02239 -1.27019 D22 0.51797 0.00049 0.00000 0.01616 0.01608 0.53406 D23 -3.01524 -0.00002 0.00000 0.00798 0.00801 -3.00723 D24 -1.55137 0.00033 0.00000 0.01439 0.01436 -1.53701 D25 1.19860 -0.00017 0.00000 0.00621 0.00628 1.20489 D26 2.71228 0.00020 0.00000 0.02296 0.02292 2.73521 D27 -0.82093 -0.00030 0.00000 0.01478 0.01485 -0.80608 D28 1.96047 -0.00030 0.00000 -0.06409 -0.06408 1.89639 D29 -0.25144 0.00089 0.00000 -0.06491 -0.06476 -0.31620 D30 -2.26540 0.00010 0.00000 -0.05948 -0.05931 -2.32471 D31 -0.60922 -0.00078 0.00000 0.00483 0.00482 -0.60440 D32 2.78278 -0.00063 0.00000 0.00583 0.00583 2.78860 D33 2.93381 0.00067 0.00000 0.02054 0.02062 2.95442 D34 0.04261 0.00081 0.00000 0.02155 0.02163 0.06424 D35 -2.88507 0.00025 0.00000 0.00205 0.00206 -2.88300 D36 0.01979 0.00005 0.00000 -0.00809 -0.00803 0.01176 D37 0.00779 0.00005 0.00000 0.00091 0.00092 0.00871 D38 2.91265 -0.00014 0.00000 -0.00922 -0.00917 2.90348 D39 0.62586 0.00044 0.00000 -0.01018 -0.01016 0.61570 D40 -2.95381 -0.00015 0.00000 -0.00470 -0.00471 -2.95852 D41 -2.75340 0.00013 0.00000 -0.02156 -0.02153 -2.77493 D42 -0.04988 -0.00046 0.00000 -0.01608 -0.01608 -0.06596 D43 -1.46100 0.00219 0.00000 0.03945 0.03993 -1.42107 D44 -1.06374 0.00105 0.00000 0.04744 0.04748 -1.01626 D45 -0.80508 0.00519 0.00000 0.01364 0.01337 -0.79171 D46 -2.94952 0.00175 0.00000 0.01712 0.01709 -2.93242 D47 1.02384 0.00192 0.00000 -0.02280 -0.02254 1.00130 D48 0.04356 0.00020 0.00000 -0.01808 -0.01803 0.02553 D49 -2.63148 -0.00023 0.00000 -0.01299 -0.01295 -2.64443 D50 2.68833 0.00016 0.00000 -0.00119 -0.00113 2.68720 D51 0.01328 -0.00027 0.00000 0.00391 0.00395 0.01723 D52 2.73243 0.00046 0.00000 0.01810 0.01814 2.75057 D53 -0.42195 -0.00081 0.00000 0.01193 0.01200 -0.40996 D54 0.04433 0.00105 0.00000 0.00651 0.00647 0.05080 D55 -3.11006 -0.00022 0.00000 0.00034 0.00032 -3.10974 D56 -0.79463 0.00256 0.00000 -0.01026 -0.01025 -0.80488 D57 -0.06624 -0.00056 0.00000 -0.01283 -0.01285 -0.07909 D58 3.12274 -0.00068 0.00000 -0.03763 -0.03741 3.08533 D59 2.77461 0.00251 0.00000 -0.00438 -0.00440 2.77021 D60 -2.78019 -0.00061 0.00000 -0.00695 -0.00700 -2.78718 D61 0.40880 -0.00072 0.00000 -0.03176 -0.03156 0.37723 D62 -0.08833 -0.00140 0.00000 -0.01480 -0.01474 -0.10307 D63 3.06464 -0.00026 0.00000 -0.00929 -0.00924 3.05540 D64 1.13509 -0.00367 0.00000 0.02174 0.02194 1.15703 D65 0.09636 0.00112 0.00000 0.01681 0.01671 0.11307 D66 -3.08643 0.00104 0.00000 0.03742 0.03761 -3.04882 D67 1.72991 -0.00206 0.00000 -0.00638 -0.00658 1.72332 D68 -1.35854 -0.00208 0.00000 -0.03365 -0.03387 -1.39241 Item Value Threshold Converged? Maximum Force 0.007828 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.086477 0.001800 NO RMS Displacement 0.021039 0.001200 NO Predicted change in Energy=-4.103602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221049 -1.419683 0.775092 2 6 0 -2.701622 -0.889494 -0.596159 3 6 0 -2.864106 0.614589 -0.740657 4 6 0 -2.802600 1.417685 0.368468 5 6 0 -3.308524 0.938861 1.580078 6 1 0 -2.643156 1.017404 -1.711530 7 1 0 -1.636380 -1.083138 -0.661554 8 1 0 -3.155710 -1.417684 -1.420502 9 1 0 -3.901162 -2.249366 0.651221 10 1 0 -2.377095 -1.799365 1.341044 11 1 0 -2.591195 2.464396 0.262361 12 1 0 -3.485657 1.627254 2.384047 13 6 0 -3.837669 -0.323536 1.625357 14 1 0 -4.380572 -0.648632 2.493005 15 6 0 -5.607440 0.176114 0.311856 16 1 0 -6.045580 0.719081 1.114294 17 6 0 -5.121023 0.701046 -0.860858 18 1 0 -5.091386 1.729341 -1.129483 19 6 0 -6.041538 -1.215218 0.040489 20 6 0 -5.252129 -0.328715 -1.918107 21 8 0 -5.727194 -1.483588 -1.292167 22 8 0 -6.546169 -2.028969 0.749069 23 8 0 -5.008174 -0.292343 -3.082473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559241 0.000000 3 C 2.561867 1.519719 0.000000 4 C 2.896740 2.502754 1.370732 0.000000 5 C 2.493668 2.906410 2.385051 1.397580 0.000000 6 H 3.529397 2.209917 1.074092 2.124156 3.359102 7 H 2.165269 1.084673 2.096628 2.945358 3.451009 8 H 2.196566 1.079223 2.162719 3.371115 3.818394 9 H 1.079940 2.200932 3.348887 3.838496 3.373245 10 H 1.084767 2.164702 3.224567 3.387679 2.902168 11 H 3.968083 3.463789 2.121866 1.073105 2.139672 12 H 3.455804 3.978738 3.342991 2.138468 1.073139 13 C 1.518127 2.558523 2.725055 2.383903 1.369559 14 H 2.211388 3.524176 3.788399 3.357577 2.121994 15 C 2.907923 3.225490 2.970845 3.067871 2.734078 16 H 3.559121 4.085978 3.684228 3.400181 2.785092 17 C 3.283858 2.907470 2.261768 2.720276 3.049570 18 H 4.128185 3.585206 2.520839 2.753094 3.338439 19 C 2.921747 3.415619 3.748927 4.186940 3.805227 20 C 3.545252 2.926961 2.824688 3.778694 4.197814 21 O 3.249370 3.160927 3.592183 4.441660 4.468558 22 O 3.380581 4.229489 4.771296 5.102802 4.470004 23 O 4.398353 3.443621 3.302068 4.438214 5.113125 6 7 8 9 10 6 H 0.000000 7 H 2.555059 0.000000 8 H 2.505407 1.730978 0.000000 9 H 4.223383 2.865781 2.353599 0.000000 10 H 4.162113 2.252118 2.894487 1.732379 0.000000 11 H 2.448006 3.788178 4.268636 4.907829 4.403301 12 H 4.225574 4.476800 4.884169 4.266558 3.749464 13 C 3.789433 3.263837 3.307489 2.159118 2.095753 14 H 4.844833 4.203645 4.172201 2.486835 2.581690 15 C 3.686304 4.278149 3.398858 2.984880 3.923886 16 H 4.432919 5.083570 4.397989 3.691158 4.455533 17 C 2.638854 3.919920 2.943582 3.532616 4.316199 18 H 2.615236 4.479516 3.706116 4.518589 5.091429 19 C 4.427547 4.462704 3.240909 2.454316 3.932025 20 C 2.943034 3.901502 2.414215 3.480727 4.588104 21 O 3.992758 4.158460 2.575528 2.774449 4.272784 22 O 5.528874 5.195237 4.071354 2.655977 4.217148 23 O 3.031210 4.225542 2.731330 4.358427 5.362946 11 12 13 14 15 11 H 0.000000 12 H 2.449984 0.000000 13 C 3.344253 2.122524 0.000000 14 H 4.227126 2.447939 1.073892 0.000000 15 C 3.786347 3.301780 2.259873 2.634924 0.000000 16 H 3.962915 2.998376 2.494616 2.558073 1.063338 17 C 3.281929 3.749893 2.979603 3.690298 1.373831 18 H 2.954402 3.864412 3.657219 4.391177 2.180890 19 C 5.049125 4.483798 2.857261 3.015736 1.482527 20 C 4.431307 5.045272 3.815345 4.507757 2.313835 21 O 5.276138 5.311909 3.664420 4.103422 2.311242 22 O 6.005750 5.040620 3.318487 3.104264 2.436136 23 O 4.962793 5.990472 4.851259 5.621991 3.478511 16 17 18 19 20 16 H 0.000000 17 C 2.180907 0.000000 18 H 2.639251 1.063216 0.000000 19 C 2.212371 2.309078 3.307877 0.000000 20 C 3.304981 1.481679 2.209833 2.290230 0.000000 21 O 3.277831 2.307833 3.279273 1.395281 1.396860 22 O 2.817047 3.475038 4.446374 1.191188 3.417489 23 O 4.439825 2.436212 2.812170 3.416494 1.190203 21 22 23 21 O 0.000000 22 O 2.266011 0.000000 23 O 2.267432 4.479063 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 1.008640 -0.833805 -1.406518 2 6 0 0.889120 0.719388 -1.473873 3 6 0 1.304307 1.394232 -0.177049 4 6 0 2.261913 0.817842 0.616467 5 6 0 2.328270 -0.576029 0.693604 6 1 0 1.121356 2.451132 -0.120779 7 1 0 1.570274 1.086723 -2.233879 8 1 0 -0.099208 1.025650 -1.780685 9 1 0 0.098202 -1.319014 -1.725808 10 1 0 1.781799 -1.151318 -2.097989 11 1 0 2.789930 1.411433 1.337857 12 1 0 2.900318 -1.032003 1.478764 13 6 0 1.443370 -1.323663 -0.036934 14 1 0 1.363435 -2.380982 0.133159 15 6 0 -0.365499 -0.672997 1.151196 16 1 0 -0.048151 -1.283025 1.962271 17 6 0 -0.407124 0.700017 1.128580 18 1 0 -0.107846 1.355049 1.910754 19 6 0 -1.398938 -1.173715 0.213554 20 6 0 -1.481603 1.114960 0.196546 21 8 0 -1.976287 -0.054097 -0.386389 22 8 0 -1.733187 -2.283476 -0.061465 23 8 0 -1.898631 2.192444 -0.089286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025077 0.8989575 0.6854175 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9240423442 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003986 0.001464 0.003715 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603522864 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0019 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 -0.000289260 -0.000106195 -0.000595758 2 6 -0.000370360 -0.000187569 -0.000215408 3 6 -0.000531166 -0.000098197 0.000054463 4 6 0.000190486 -0.000521031 -0.000284381 5 6 -0.000012800 0.000704459 -0.000196350 6 1 -0.000063544 0.000249866 0.000147138 7 1 -0.000010250 -0.000102450 0.000227003 8 1 0.000446600 0.000272061 0.000177657 9 1 0.000048583 0.000480308 -0.000052867 10 1 0.000011121 0.000044369 0.000087129 11 1 0.000020982 0.000003740 0.000010203 12 1 -0.000000888 -0.000058805 0.000087609 13 6 -0.000152304 -0.000564532 0.000388244 14 1 0.000144533 -0.000003922 0.000116468 15 6 0.000240662 0.000123133 -0.001113129 16 1 0.000137201 -0.000136747 0.000197136 17 6 -0.000042369 -0.000354613 -0.000052190 18 1 0.000103064 0.000110559 -0.000041834 19 6 -0.000148895 0.000133382 0.000060604 20 6 -0.000263871 -0.000569749 0.002431116 21 8 0.000568061 0.000534952 -0.000138634 22 8 -0.000135805 -0.000152522 0.000164186 23 8 0.000110221 0.000199504 -0.001458407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431116 RMS 0.000448731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029789 RMS 0.000229419 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 35 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29475 -0.00222 0.00383 0.00838 0.01420 Eigenvalues --- 0.01997 0.02279 0.02429 0.02841 0.03348 Eigenvalues --- 0.03614 0.04266 0.04507 0.04650 0.04868 Eigenvalues --- 0.05329 0.05564 0.05641 0.06870 0.07155 Eigenvalues --- 0.07329 0.08308 0.08384 0.09693 0.10123 Eigenvalues --- 0.10944 0.10995 0.11897 0.12193 0.12639 Eigenvalues --- 0.14773 0.15852 0.17651 0.18757 0.19653 Eigenvalues --- 0.19984 0.22118 0.22801 0.23971 0.25836 Eigenvalues --- 0.27293 0.29044 0.31061 0.33707 0.34728 Eigenvalues --- 0.34907 0.37644 0.39589 0.40201 0.40591 Eigenvalues --- 0.40637 0.40684 0.40742 0.40877 0.41045 Eigenvalues --- 0.42190 0.43494 0.45721 0.53291 0.63159 Eigenvalues --- 0.66412 0.73023 0.81258 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R15 D50 1 0.31526 0.24475 -0.19765 -0.19541 -0.18994 R19 A44 D31 R8 A23 1 0.18749 -0.18650 -0.18225 0.18116 -0.16709 RFO step: Lambda0=2.426435460D-06 Lambda=-2.28589230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.03325156 RMS(Int)= 0.00093238 Iteration 2 RMS(Cart)= 0.00093717 RMS(Int)= 0.00028805 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00028805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94654 -0.00017 0.00000 -0.00182 -0.00144 2.94509 R2 2.04079 -0.00051 0.00000 -0.00356 -0.00330 2.03749 R3 2.04991 0.00004 0.00000 0.00032 0.00032 2.05023 R4 2.86884 0.00001 0.00000 0.00116 0.00124 2.87008 R5 2.87185 0.00003 0.00000 -0.00242 -0.00248 2.86937 R6 2.04974 -0.00001 0.00000 0.00043 0.00043 2.05016 R7 2.03944 -0.00056 0.00000 -0.00356 -0.00356 2.03588 R8 2.59031 -0.00031 0.00000 -0.00337 -0.00346 2.58685 R9 2.02974 -0.00005 0.00000 -0.00049 -0.00049 2.02925 R10 2.64104 -0.00009 0.00000 0.00061 0.00060 2.64165 R11 2.02787 0.00001 0.00000 0.00012 0.00012 2.02800 R12 2.02794 0.00003 0.00000 0.00003 0.00003 2.02797 R13 2.58809 0.00030 0.00000 0.00441 0.00449 2.59258 R14 5.16147 -0.00010 0.00000 -0.01745 -0.01663 5.14483 R15 6.57762 -0.00067 0.00000 -0.19489 -0.19491 6.38271 R16 8.23623 0.00042 0.00000 -0.20871 -0.20944 8.02679 R17 2.02936 0.00002 0.00000 0.00037 0.00037 2.02973 R18 2.00942 0.00002 0.00000 -0.00026 -0.00026 2.00916 R19 2.59616 -0.00064 0.00000 -0.00234 -0.00234 2.59383 R20 2.80157 -0.00011 0.00000 -0.00430 -0.00430 2.79727 R21 2.00919 0.00012 0.00000 0.00093 0.00093 2.01012 R22 2.79997 -0.00059 0.00000 -0.00841 -0.00841 2.79155 R23 2.63670 -0.00006 0.00000 0.00184 0.00184 2.63854 R24 2.25102 0.00026 0.00000 0.00093 0.00093 2.25195 R25 2.63968 -0.00059 0.00000 -0.00998 -0.00998 2.62970 R26 2.24916 0.00103 0.00000 0.00993 0.00998 2.25914 A1 1.94997 0.00008 0.00000 -0.00016 0.00024 1.95021 A2 1.89512 -0.00004 0.00000 -0.00139 -0.00088 1.89423 A3 1.96313 0.00023 0.00000 0.00377 0.00292 1.96604 A4 1.85553 0.00014 0.00000 0.00132 0.00093 1.85646 A5 1.94246 -0.00029 0.00000 -0.00070 -0.00039 1.94207 A6 1.85097 -0.00013 0.00000 -0.00317 -0.00314 1.84783 A7 1.96550 -0.00012 0.00000 0.00050 0.00029 1.96579 A8 1.89597 -0.00021 0.00000 -0.00462 -0.00460 1.89137 A9 1.94460 0.00023 0.00000 -0.00229 -0.00193 1.94266 A10 1.85038 0.00025 0.00000 0.00037 0.00044 1.85083 A11 1.94633 -0.00011 0.00000 0.00297 0.00251 1.94884 A12 1.85437 -0.00004 0.00000 0.00312 0.00336 1.85773 A13 2.09223 -0.00003 0.00000 -0.00639 -0.00652 2.08571 A14 2.02097 0.00029 0.00000 0.01257 0.01261 2.03358 A15 2.09721 -0.00030 0.00000 -0.00912 -0.00903 2.08817 A16 2.07659 0.00027 0.00000 0.00287 0.00268 2.07927 A17 2.09475 -0.00012 0.00000 0.00056 0.00064 2.09539 A18 2.08428 -0.00015 0.00000 -0.00237 -0.00228 2.08201 A19 2.08227 0.00020 0.00000 0.00575 0.00574 2.08801 A20 2.07639 -0.00018 0.00000 -0.00104 -0.00106 2.07533 A21 2.09756 -0.00001 0.00000 -0.00286 -0.00285 2.09471 A22 2.15137 -0.00011 0.00000 -0.00220 -0.00295 2.14841 A23 1.47583 -0.00036 0.00000 0.04051 0.04034 1.51616 A24 1.48394 -0.00022 0.00000 0.04545 0.04540 1.52933 A25 2.08300 -0.00015 0.00000 0.00387 0.00385 2.08685 A26 2.02558 0.00009 0.00000 -0.00174 -0.00174 2.02384 A27 2.09564 0.00006 0.00000 -0.00032 -0.00034 2.09530 A28 2.20800 0.00004 0.00000 0.00507 0.00510 2.21309 A29 2.09058 -0.00019 0.00000 -0.00674 -0.00675 2.08383 A30 1.88180 0.00022 0.00000 0.00514 0.00509 1.88689 A31 2.20816 0.00011 0.00000 0.00093 0.00095 2.20911 A32 1.88831 -0.00013 0.00000 -0.00503 -0.00507 1.88324 A33 2.08789 0.00006 0.00000 0.00155 0.00157 2.08946 A34 1.86437 -0.00030 0.00000 -0.00655 -0.00659 1.85778 A35 2.28668 0.00012 0.00000 0.00416 0.00417 2.29085 A36 2.13199 0.00017 0.00000 0.00237 0.00239 2.13438 A37 1.39229 0.00012 0.00000 0.02564 0.02594 1.41823 A38 0.85664 -0.00023 0.00000 -0.00403 -0.00395 0.85270 A39 1.85975 0.00026 0.00000 0.00485 0.00487 1.86462 A40 2.28986 -0.00024 0.00000 -0.00203 -0.00188 2.28799 A41 2.13335 -0.00002 0.00000 -0.00269 -0.00288 2.13047 A42 1.92367 -0.00007 0.00000 0.00024 0.00017 1.92384 A43 0.49802 -0.00008 0.00000 0.03379 0.03371 0.53173 A44 1.08281 -0.00043 0.00000 0.02902 0.02831 1.11112 D1 2.25165 -0.00023 0.00000 -0.05203 -0.05195 2.19970 D2 -1.98733 -0.00013 0.00000 -0.05425 -0.05418 -2.04151 D3 0.04957 -0.00017 0.00000 -0.05457 -0.05398 -0.00441 D4 -1.99064 -0.00004 0.00000 -0.05138 -0.05122 -2.04187 D5 0.05356 0.00007 0.00000 -0.05359 -0.05345 0.00011 D6 2.09046 0.00003 0.00000 -0.05392 -0.05326 2.03720 D7 0.05233 -0.00009 0.00000 -0.05395 -0.05394 -0.00161 D8 2.09653 0.00002 0.00000 -0.05616 -0.05616 2.04037 D9 -2.14975 -0.00002 0.00000 -0.05649 -0.05597 -2.20572 D10 -0.75674 0.00009 0.00000 -0.00400 -0.00313 -0.75987 D11 -0.54928 0.00014 0.00000 0.00481 0.00615 -0.54312 D12 -2.82141 0.00001 0.00000 -0.00303 -0.00276 -2.82418 D13 -2.61395 0.00006 0.00000 0.00578 0.00652 -2.60743 D14 1.45387 0.00023 0.00000 0.00034 0.00063 1.45451 D15 1.66134 0.00028 0.00000 0.00915 0.00992 1.67125 D16 -0.61343 0.00012 0.00000 0.04286 0.04280 -0.57063 D17 2.94392 0.00011 0.00000 0.03849 0.03847 2.98239 D18 -2.81681 0.00007 0.00000 0.04068 0.04049 -2.77631 D19 0.74054 0.00005 0.00000 0.03630 0.03616 0.77670 D20 1.45566 0.00012 0.00000 0.04127 0.04136 1.49702 D21 -1.27019 0.00010 0.00000 0.03689 0.03704 -1.23315 D22 0.53406 0.00007 0.00000 0.04082 0.04077 0.57483 D23 -3.00723 -0.00009 0.00000 0.03119 0.03116 -2.97607 D24 -1.53701 0.00023 0.00000 0.04594 0.04593 -1.49109 D25 1.20489 0.00007 0.00000 0.03631 0.03632 1.24121 D26 2.73521 0.00019 0.00000 0.04053 0.04041 2.77562 D27 -0.80608 0.00003 0.00000 0.03090 0.03080 -0.77527 D28 1.89639 0.00024 0.00000 -0.06328 -0.06348 1.83291 D29 -0.31620 0.00031 0.00000 -0.06447 -0.06430 -0.38051 D30 -2.32471 0.00009 0.00000 -0.06820 -0.06804 -2.39275 D31 -0.60440 -0.00005 0.00000 -0.00785 -0.00778 -0.61218 D32 2.78860 -0.00006 0.00000 -0.01227 -0.01218 2.77643 D33 2.95442 -0.00003 0.00000 -0.00279 -0.00285 2.95158 D34 0.06424 -0.00004 0.00000 -0.00721 -0.00724 0.05700 D35 -2.88300 -0.00006 0.00000 -0.01604 -0.01600 -2.89901 D36 0.01176 0.00000 0.00000 -0.00812 -0.00804 0.00373 D37 0.00871 -0.00004 0.00000 -0.01122 -0.01122 -0.00251 D38 2.90348 0.00001 0.00000 -0.00330 -0.00325 2.90022 D39 0.61570 -0.00011 0.00000 -0.01005 -0.01001 0.60569 D40 -2.95852 -0.00009 0.00000 -0.00578 -0.00579 -2.96431 D41 -2.77493 -0.00002 0.00000 -0.00081 -0.00077 -2.77570 D42 -0.06596 -0.00001 0.00000 0.00346 0.00345 -0.06251 D43 -1.42107 0.00017 0.00000 0.04084 0.04164 -1.37943 D44 -1.01626 0.00054 0.00000 0.07480 0.07463 -0.94163 D45 -0.79171 0.00075 0.00000 0.01396 0.01375 -0.77796 D46 -2.93242 0.00031 0.00000 0.03279 0.03278 -2.89964 D47 1.00130 0.00005 0.00000 -0.04051 -0.03979 0.96151 D48 0.02553 -0.00002 0.00000 -0.02401 -0.02402 0.00151 D49 -2.64443 -0.00011 0.00000 -0.01849 -0.01854 -2.66297 D50 2.68720 0.00007 0.00000 -0.01842 -0.01840 2.66881 D51 0.01723 -0.00002 0.00000 -0.01290 -0.01291 0.00432 D52 2.75057 0.00024 0.00000 0.02668 0.02662 2.77719 D53 -0.40996 0.00009 0.00000 0.02513 0.02513 -0.38483 D54 0.05080 0.00009 0.00000 0.01800 0.01796 0.06876 D55 -3.10974 -0.00005 0.00000 0.01645 0.01648 -3.09326 D56 -0.80488 0.00028 0.00000 -0.00607 -0.00612 -0.81100 D57 -0.07909 -0.00008 0.00000 0.00282 0.00281 -0.07628 D58 3.08533 0.00003 0.00000 -0.00407 -0.00389 3.08143 D59 2.77021 0.00018 0.00000 -0.00097 -0.00105 2.76916 D60 -2.78718 -0.00019 0.00000 0.00792 0.00787 -2.77931 D61 0.37723 -0.00007 0.00000 0.00103 0.00117 0.37840 D62 -0.10307 -0.00013 0.00000 -0.01628 -0.01619 -0.11926 D63 3.05540 0.00000 0.00000 -0.01493 -0.01491 3.04049 D64 1.15703 -0.00017 0.00000 0.04040 0.04083 1.19786 D65 0.11307 0.00015 0.00000 0.00922 0.00920 0.12227 D66 -3.04882 0.00004 0.00000 0.01535 0.01517 -3.03365 D67 1.72332 -0.00018 0.00000 -0.02279 -0.02302 1.70030 D68 -1.39241 -0.00005 0.00000 -0.03068 -0.03068 -1.42309 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.126047 0.001800 NO RMS Displacement 0.033403 0.001200 NO Predicted change in Energy=-3.532122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232952 -1.423926 0.743629 2 6 0 -2.676920 -0.871059 -0.603225 3 6 0 -2.865796 0.629200 -0.741446 4 6 0 -2.811439 1.421082 0.373837 5 6 0 -3.310590 0.928615 1.583154 6 1 0 -2.650864 1.052728 -1.704537 7 1 0 -1.605806 -1.041851 -0.626717 8 1 0 -3.089009 -1.402915 -1.444637 9 1 0 -3.929311 -2.231954 0.586542 10 1 0 -2.407691 -1.837950 1.313381 11 1 0 -2.606725 2.470239 0.278671 12 1 0 -3.480696 1.602574 2.400776 13 6 0 -3.836976 -0.337872 1.616748 14 1 0 -4.370702 -0.675669 2.485478 15 6 0 -5.605101 0.192783 0.309165 16 1 0 -6.029940 0.751632 1.107659 17 6 0 -5.115665 0.689689 -0.873015 18 1 0 -5.086914 1.711403 -1.167545 19 6 0 -6.059943 -1.195666 0.071513 20 6 0 -5.249796 -0.364668 -1.898947 21 8 0 -5.730607 -1.498522 -1.251116 22 8 0 -6.586620 -1.984412 0.793033 23 8 0 -5.007065 -0.357442 -3.069508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558476 0.000000 3 C 2.560386 1.518406 0.000000 4 C 2.899740 2.495327 1.368900 0.000000 5 C 2.499056 2.901830 2.385635 1.397900 0.000000 6 H 3.530745 2.216872 1.073832 2.116863 3.355526 7 H 2.161350 1.084899 2.095984 2.919023 3.416512 8 H 2.193096 1.077340 2.161896 3.370289 3.827878 9 H 1.078194 2.199105 3.328787 3.826167 3.371239 10 H 1.084937 2.163501 3.243301 3.415706 2.922651 11 H 3.971506 3.456434 2.120655 1.073170 2.138622 12 H 3.459366 3.973529 3.346508 2.142271 1.073155 13 C 1.518780 2.560917 2.727545 2.385472 1.371934 14 H 2.210973 3.528054 3.792158 3.359568 2.124089 15 C 2.903376 3.246299 2.966148 3.052449 2.725670 16 H 3.562122 4.099145 3.666877 3.368294 2.766276 17 C 3.259680 2.907955 2.254524 2.720116 3.057474 18 H 4.113398 3.577099 2.507207 2.763680 3.366664 19 C 2.914742 3.464894 3.767441 4.182290 3.789007 20 C 3.488967 2.924896 2.830377 3.781538 4.190242 21 O 3.197320 3.184098 3.604734 4.436903 4.447535 22 O 3.400540 4.298238 4.798971 5.101481 4.454480 23 O 4.338764 3.431607 3.313362 4.454272 5.116564 6 7 8 9 10 6 H 0.000000 7 H 2.577033 0.000000 8 H 2.507928 1.731834 0.000000 9 H 4.203880 2.878718 2.349277 0.000000 10 H 4.186046 2.245167 2.874040 1.731722 0.000000 11 H 2.438114 3.762491 4.266580 4.894347 4.435169 12 H 4.224281 4.435528 4.896283 4.265713 3.764436 13 C 3.790985 3.241426 3.326537 2.158100 2.094068 14 H 4.847827 4.179055 4.197312 2.494556 2.564785 15 C 3.677230 4.288887 3.457281 2.960500 3.918641 16 H 4.406502 5.079134 4.450322 3.685918 4.457459 17 C 2.626494 3.921480 2.968683 3.474729 4.301443 18 H 2.580030 4.471131 3.710442 4.468437 5.092262 19 C 4.453252 4.511155 3.341873 2.424612 3.910717 20 C 2.966690 3.918648 2.439950 3.377587 4.535104 21 O 4.024834 4.196714 2.650403 2.675739 4.211131 22 O 5.563475 5.264278 4.192683 2.676791 4.213747 23 O 3.066497 4.243136 2.722528 4.247593 5.306445 11 12 13 14 15 11 H 0.000000 12 H 2.453568 0.000000 13 C 3.345064 2.122962 0.000000 14 H 4.228279 2.447381 1.074086 0.000000 15 C 3.765367 3.297793 2.262219 2.648450 0.000000 16 H 3.919085 2.982431 2.501056 2.586241 1.063200 17 C 3.285044 3.771497 2.981585 3.701169 1.372594 18 H 2.969630 3.914676 3.676161 4.422177 2.180688 19 C 5.040485 4.461853 2.839920 2.991850 1.480253 20 C 4.445732 5.048502 3.789049 4.482490 2.304941 21 O 5.277305 5.292940 3.627340 4.060612 2.304505 22 O 5.995669 5.009797 3.309100 3.080174 2.436737 23 O 4.996769 6.007950 4.830164 5.600366 3.475029 16 17 18 19 20 16 H 0.000000 17 C 2.182386 0.000000 18 H 2.643296 1.063707 0.000000 19 C 2.206008 2.310489 3.306524 0.000000 20 C 3.300672 1.477226 2.207159 2.286834 0.000000 21 O 3.273624 2.304210 3.274897 1.396256 1.391578 22 O 2.809772 3.477103 4.444326 1.191680 3.414298 23 O 4.441288 2.435746 2.811398 3.417189 1.195484 21 22 23 21 O 0.000000 22 O 2.268787 0.000000 23 O 2.265420 4.478978 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 0.960270 -0.790360 -1.431910 2 6 0 0.933368 0.767761 -1.451490 3 6 0 1.347392 1.376014 -0.123270 4 6 0 2.280854 0.738150 0.648524 5 6 0 2.306732 -0.659355 0.669317 6 1 0 1.201774 2.434352 -0.014495 7 1 0 1.660303 1.113113 -2.179023 8 1 0 -0.024140 1.138681 -1.777467 9 1 0 0.017081 -1.209983 -1.743059 10 1 0 1.698464 -1.131542 -2.150069 11 1 0 2.825862 1.284519 1.394271 12 1 0 2.871282 -1.168413 1.426817 13 6 0 1.396680 -1.350876 -0.089502 14 1 0 1.289471 -2.412439 0.033998 15 6 0 -0.377487 -0.678423 1.142477 16 1 0 -0.063293 -1.306504 1.940719 17 6 0 -0.395192 0.694032 1.134180 18 1 0 -0.095127 1.336564 1.927015 19 6 0 -1.420964 -1.157726 0.208361 20 6 0 -1.453594 1.128859 0.199885 21 8 0 -1.964453 -0.021322 -0.393915 22 8 0 -1.785288 -2.258959 -0.064869 23 8 0 -1.856513 2.219432 -0.078483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023471 0.9007889 0.6864409 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3459607367 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.010756 0.000238 0.011025 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603478262 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0019 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 0.000292978 0.000778289 0.001001938 2 6 0.000203040 -0.000202235 0.000688644 3 6 -0.000607654 0.000232202 -0.000693880 4 6 -0.000036887 0.001380593 0.002736076 5 6 0.000504008 -0.002081509 -0.000340948 6 1 0.000446253 -0.001063982 -0.000463018 7 1 -0.000169380 0.000151949 -0.000438183 8 1 -0.000254801 -0.000123715 -0.001431299 9 1 -0.000142931 -0.000597583 -0.000130019 10 1 -0.000094083 -0.000244843 -0.000190703 11 1 -0.000176861 0.000073565 -0.000094605 12 1 -0.000058317 0.000286181 -0.000380572 13 6 0.000543182 0.001840280 -0.000878499 14 1 -0.000349775 0.000180761 -0.000257252 15 6 -0.001296257 -0.000085963 0.003077044 16 1 0.000046338 0.000591366 -0.000222300 17 6 0.000764663 0.001604921 0.000883340 18 1 0.000039842 -0.000282411 0.000170442 19 6 -0.000104545 -0.000578559 -0.000061200 20 6 0.001743663 -0.000656519 -0.010238005 21 8 -0.000899373 -0.002338313 0.001036491 22 8 0.000588660 0.000745944 -0.000910858 23 8 -0.000981764 0.000389580 0.007137366 ------------------------------------------------------------------- Cartesian Forces: Max 0.010238005 RMS 0.001752878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292805 RMS 0.000760015 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29659 -0.00028 0.00378 0.00489 0.01366 Eigenvalues --- 0.01978 0.02263 0.02429 0.02870 0.03290 Eigenvalues --- 0.03662 0.04242 0.04361 0.04605 0.04790 Eigenvalues --- 0.05222 0.05518 0.05635 0.06898 0.07119 Eigenvalues --- 0.07330 0.08199 0.08415 0.09829 0.10316 Eigenvalues --- 0.10921 0.11294 0.12014 0.12195 0.12814 Eigenvalues --- 0.14691 0.15911 0.17725 0.18861 0.20001 Eigenvalues --- 0.20217 0.22265 0.22859 0.24208 0.25855 Eigenvalues --- 0.27442 0.29150 0.31237 0.33772 0.34867 Eigenvalues --- 0.34941 0.37742 0.39605 0.40204 0.40596 Eigenvalues --- 0.40637 0.40686 0.40742 0.40878 0.41050 Eigenvalues --- 0.42272 0.43808 0.45947 0.54055 0.63136 Eigenvalues --- 0.66432 0.73311 0.82510 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R15 D50 1 0.31010 0.24932 -0.19683 -0.19035 -0.18964 R19 A44 D31 R8 A23 1 0.18796 -0.18755 -0.18549 0.18251 -0.17150 RFO step: Lambda0=3.534085061D-08 Lambda=-5.36712470D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02450046 RMS(Int)= 0.00066277 Iteration 2 RMS(Cart)= 0.00060770 RMS(Int)= 0.00013433 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94509 0.00011 0.00000 0.00392 0.00374 2.94884 R2 2.03749 0.00101 0.00000 0.00285 0.00286 2.04036 R3 2.05023 -0.00008 0.00000 -0.00058 -0.00058 2.04966 R4 2.87008 0.00021 0.00000 -0.00085 -0.00084 2.86923 R5 2.86937 -0.00002 0.00000 0.00055 0.00050 2.86988 R6 2.05016 -0.00018 0.00000 -0.00035 -0.00035 2.04982 R7 2.03588 0.00074 0.00000 0.00402 0.00390 2.03978 R8 2.58685 0.00169 0.00000 0.00473 0.00474 2.59159 R9 2.02925 0.00008 0.00000 0.00014 0.00014 2.02939 R10 2.64165 -0.00107 0.00000 -0.00114 -0.00108 2.64056 R11 2.02800 0.00005 0.00000 -0.00004 -0.00004 2.02796 R12 2.02797 -0.00010 0.00000 -0.00017 -0.00017 2.02780 R13 2.59258 -0.00122 0.00000 -0.00420 -0.00415 2.58843 R14 5.14483 -0.00062 0.00000 -0.12304 -0.12285 5.02199 R15 6.38271 0.00119 0.00000 -0.16329 -0.16328 6.21943 R16 8.02679 -0.00147 0.00000 -0.20659 -0.20668 7.82011 R17 2.02973 -0.00009 0.00000 0.00002 0.00002 2.02975 R18 2.00916 0.00013 0.00000 -0.00008 -0.00008 2.00908 R19 2.59383 0.00181 0.00000 0.00492 0.00490 2.59872 R20 2.79727 0.00062 0.00000 -0.00060 -0.00062 2.79665 R21 2.01012 -0.00032 0.00000 -0.00078 -0.00078 2.00934 R22 2.79155 0.00279 0.00000 0.00986 0.00987 2.80143 R23 2.63854 0.00030 0.00000 0.00285 0.00285 2.64139 R24 2.25195 -0.00131 0.00000 -0.00176 -0.00176 2.25019 R25 2.62970 0.00214 0.00000 0.00348 0.00351 2.63321 R26 2.25914 -0.00529 0.00000 -0.00878 -0.00868 2.25046 A1 1.95021 -0.00023 0.00000 -0.00260 -0.00275 1.94746 A2 1.89423 0.00020 0.00000 0.00287 0.00315 1.89738 A3 1.96604 -0.00052 0.00000 -0.00132 -0.00169 1.96435 A4 1.85646 -0.00036 0.00000 -0.00377 -0.00384 1.85262 A5 1.94207 0.00071 0.00000 -0.00373 -0.00342 1.93864 A6 1.84783 0.00023 0.00000 0.00930 0.00928 1.85711 A7 1.96579 -0.00003 0.00000 -0.00078 -0.00094 1.96485 A8 1.89137 0.00044 0.00000 0.00408 0.00422 1.89559 A9 1.94266 0.00008 0.00000 -0.00474 -0.00492 1.93775 A10 1.85083 -0.00031 0.00000 -0.00360 -0.00361 1.84721 A11 1.94884 -0.00002 0.00000 0.00133 0.00141 1.95024 A12 1.85773 -0.00016 0.00000 0.00425 0.00441 1.86214 A13 2.08571 0.00006 0.00000 -0.00495 -0.00514 2.08057 A14 2.03358 -0.00118 0.00000 -0.00471 -0.00463 2.02894 A15 2.08817 0.00105 0.00000 0.00605 0.00612 2.09429 A16 2.07927 -0.00073 0.00000 -0.00288 -0.00298 2.07629 A17 2.09539 0.00027 0.00000 0.00104 0.00108 2.09648 A18 2.08201 0.00043 0.00000 0.00141 0.00146 2.08347 A19 2.08801 -0.00072 0.00000 -0.00301 -0.00299 2.08502 A20 2.07533 0.00053 0.00000 0.00255 0.00248 2.07781 A21 2.09471 0.00012 0.00000 0.00002 0.00005 2.09476 A22 2.14841 -0.00031 0.00000 -0.00694 -0.00722 2.14120 A23 1.51616 0.00041 0.00000 0.03243 0.03235 1.54852 A24 1.52933 0.00000 0.00000 0.02645 0.02609 1.55542 A25 2.08685 0.00050 0.00000 0.00742 0.00731 2.09416 A26 2.02384 -0.00013 0.00000 -0.00195 -0.00193 2.02191 A27 2.09530 -0.00037 0.00000 -0.00226 -0.00221 2.09309 A28 2.21309 -0.00021 0.00000 0.00038 0.00041 2.21350 A29 2.08383 0.00090 0.00000 0.00263 0.00267 2.08650 A30 1.88689 -0.00074 0.00000 -0.00175 -0.00182 1.88507 A31 2.20911 -0.00039 0.00000 -0.00160 -0.00160 2.20752 A32 1.88324 0.00045 0.00000 0.00061 0.00058 1.88382 A33 2.08946 -0.00013 0.00000 0.00102 0.00104 2.09050 A34 1.85778 0.00119 0.00000 0.00377 0.00372 1.86150 A35 2.29085 -0.00041 0.00000 0.00006 0.00008 2.29093 A36 2.13438 -0.00078 0.00000 -0.00376 -0.00374 2.13064 A37 1.41823 -0.00121 0.00000 0.01482 0.01474 1.43297 A38 0.85270 0.00024 0.00000 0.00600 0.00628 0.85898 A39 1.86462 -0.00097 0.00000 -0.00153 -0.00165 1.86297 A40 2.28799 -0.00008 0.00000 -0.00440 -0.00450 2.28349 A41 2.13047 0.00105 0.00000 0.00575 0.00589 2.13636 A42 1.92384 0.00005 0.00000 -0.00039 -0.00037 1.92346 A43 0.53173 0.00029 0.00000 0.02347 0.02391 0.55564 A44 1.11112 0.00031 0.00000 0.04060 0.04087 1.15199 D1 2.19970 0.00037 0.00000 -0.05244 -0.05236 2.14734 D2 -2.04151 0.00024 0.00000 -0.05473 -0.05467 -2.09618 D3 -0.00441 0.00036 0.00000 -0.04980 -0.04958 -0.05399 D4 -2.04187 -0.00009 0.00000 -0.05678 -0.05670 -2.09857 D5 0.00011 -0.00021 0.00000 -0.05907 -0.05901 -0.05890 D6 2.03720 -0.00009 0.00000 -0.05414 -0.05392 1.98329 D7 -0.00161 0.00002 0.00000 -0.04426 -0.04422 -0.04583 D8 2.04037 -0.00010 0.00000 -0.04655 -0.04653 1.99384 D9 -2.20572 0.00001 0.00000 -0.04162 -0.04144 -2.24716 D10 -0.75987 0.00018 0.00000 0.01363 0.01402 -0.74585 D11 -0.54312 -0.00049 0.00000 0.02396 0.02453 -0.51860 D12 -2.82418 0.00029 0.00000 0.01389 0.01405 -2.81012 D13 -2.60743 -0.00038 0.00000 0.02422 0.02456 -2.58287 D14 1.45451 -0.00014 0.00000 0.00688 0.00694 1.46145 D15 1.67125 -0.00081 0.00000 0.01721 0.01745 1.68870 D16 -0.57063 -0.00037 0.00000 0.03390 0.03381 -0.53682 D17 2.98239 -0.00028 0.00000 0.02640 0.02630 3.00869 D18 -2.77631 -0.00021 0.00000 0.04144 0.04155 -2.73476 D19 0.77670 -0.00012 0.00000 0.03394 0.03405 0.81075 D20 1.49702 -0.00026 0.00000 0.04250 0.04258 1.53960 D21 -1.23315 -0.00018 0.00000 0.03501 0.03507 -1.19808 D22 0.57483 0.00006 0.00000 0.03390 0.03397 0.60880 D23 -2.97607 0.00012 0.00000 0.02610 0.02622 -2.94985 D24 -1.49109 -0.00027 0.00000 0.03164 0.03163 -1.45946 D25 1.24121 -0.00021 0.00000 0.02384 0.02388 1.26508 D26 2.77562 0.00012 0.00000 0.02798 0.02776 2.80338 D27 -0.77527 0.00018 0.00000 0.02018 0.02001 -0.75526 D28 1.83291 -0.00068 0.00000 -0.01737 -0.01759 1.81533 D29 -0.38051 -0.00068 0.00000 -0.01365 -0.01358 -0.39409 D30 -2.39275 -0.00020 0.00000 -0.01250 -0.01255 -2.40530 D31 -0.61218 -0.00016 0.00000 -0.00787 -0.00789 -0.62007 D32 2.77643 -0.00003 0.00000 -0.00610 -0.00610 2.77032 D33 2.95158 0.00032 0.00000 0.00281 0.00281 2.95439 D34 0.05700 0.00045 0.00000 0.00458 0.00460 0.06160 D35 -2.89901 0.00027 0.00000 -0.00249 -0.00247 -2.90148 D36 0.00373 0.00001 0.00000 -0.00457 -0.00456 -0.00083 D37 -0.00251 0.00012 0.00000 -0.00430 -0.00429 -0.00680 D38 2.90022 -0.00014 0.00000 -0.00638 -0.00638 2.89384 D39 0.60569 0.00038 0.00000 -0.00742 -0.00739 0.59829 D40 -2.96431 0.00036 0.00000 0.00058 0.00062 -2.96369 D41 -2.77570 0.00000 0.00000 -0.00993 -0.00992 -2.78562 D42 -0.06251 -0.00002 0.00000 -0.00192 -0.00191 -0.06442 D43 -1.37943 0.00035 0.00000 0.01820 0.01838 -1.36105 D44 -0.94163 -0.00128 0.00000 0.01610 0.01631 -0.92532 D45 -0.77796 -0.00105 0.00000 -0.01654 -0.01639 -0.79434 D46 -2.89964 -0.00077 0.00000 0.00668 0.00662 -2.89302 D47 0.96151 0.00043 0.00000 -0.02598 -0.02593 0.93558 D48 0.00151 -0.00008 0.00000 -0.02394 -0.02394 -0.02242 D49 -2.66297 0.00008 0.00000 -0.02441 -0.02439 -2.68736 D50 2.66881 0.00004 0.00000 -0.02048 -0.02050 2.64831 D51 0.00432 0.00020 0.00000 -0.02096 -0.02096 -0.01663 D52 2.77719 -0.00025 0.00000 0.01730 0.01732 2.79451 D53 -0.38483 -0.00019 0.00000 0.02156 0.02156 -0.36327 D54 0.06876 -0.00005 0.00000 0.01474 0.01477 0.08353 D55 -3.09326 0.00001 0.00000 0.01900 0.01901 -3.07425 D56 -0.81100 -0.00026 0.00000 0.00277 0.00275 -0.80825 D57 -0.07628 -0.00018 0.00000 0.01998 0.01997 -0.05631 D58 3.08143 -0.00058 0.00000 0.03337 0.03331 3.11475 D59 2.76916 -0.00001 0.00000 0.00317 0.00317 2.77233 D60 -2.77931 0.00006 0.00000 0.02037 0.02039 -2.75892 D61 0.37840 -0.00033 0.00000 0.03377 0.03374 0.41214 D62 -0.11926 -0.00014 0.00000 -0.00208 -0.00211 -0.12138 D63 3.04049 -0.00019 0.00000 -0.00592 -0.00592 3.03458 D64 1.19786 -0.00047 0.00000 0.01892 0.01879 1.21665 D65 0.12227 0.00011 0.00000 -0.01085 -0.01082 0.11146 D66 -3.03365 0.00046 0.00000 -0.02286 -0.02289 -3.05654 D67 1.70030 0.00008 0.00000 -0.02352 -0.02335 1.67695 D68 -1.42309 -0.00035 0.00000 -0.00832 -0.00813 -1.43122 Item Value Threshold Converged? Maximum Force 0.005293 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.114736 0.001800 NO RMS Displacement 0.024658 0.001200 NO Predicted change in Energy=-2.025521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.241944 -1.424486 0.725729 2 6 0 -2.666508 -0.858223 -0.609654 3 6 0 -2.876430 0.639652 -0.746292 4 6 0 -2.815984 1.428805 0.373684 5 6 0 -3.301803 0.925304 1.583224 6 1 0 -2.671432 1.061839 -1.712214 7 1 0 -1.592235 -1.008285 -0.614861 8 1 0 -3.058819 -1.396080 -1.459313 9 1 0 -3.962193 -2.208724 0.546885 10 1 0 -2.433584 -1.879729 1.287631 11 1 0 -2.619801 2.479871 0.281899 12 1 0 -3.466191 1.594731 2.405604 13 6 0 -3.824680 -0.340313 1.614731 14 1 0 -4.348499 -0.682082 2.487938 15 6 0 -5.612232 0.196496 0.317974 16 1 0 -6.030839 0.763924 1.113647 17 6 0 -5.113974 0.682732 -0.867964 18 1 0 -5.090821 1.700798 -1.173904 19 6 0 -6.079508 -1.188166 0.084430 20 6 0 -5.229407 -0.389305 -1.885350 21 8 0 -5.733216 -1.511426 -1.230611 22 8 0 -6.630682 -1.962462 0.801755 23 8 0 -4.946349 -0.398831 -3.042075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560457 0.000000 3 C 2.561466 1.518673 0.000000 4 C 2.906311 2.493952 1.371409 0.000000 5 C 2.502078 2.897117 2.385201 1.397326 0.000000 6 H 3.528578 2.214115 1.073905 2.122859 3.357964 7 H 2.166089 1.084716 2.093352 2.900722 3.390127 8 H 2.192886 1.079406 2.164687 3.376214 3.834696 9 H 1.079709 2.200052 3.311258 3.817775 3.366340 10 H 1.084632 2.167353 3.268063 3.453683 2.951168 11 H 3.978448 3.455420 2.123545 1.073150 2.138984 12 H 3.462360 3.968408 3.345809 2.139859 1.073063 13 C 1.518333 2.560758 2.726525 2.384836 1.369737 14 H 2.209300 3.529192 3.791333 3.357755 2.120795 15 C 2.900363 3.263466 2.968781 3.056254 2.733149 16 H 3.566167 4.113374 3.664030 3.365249 2.773840 17 C 3.238011 2.903679 2.241264 2.716444 3.057961 18 H 4.098091 3.569911 2.492472 2.764759 3.376941 19 C 2.918712 3.498454 3.780307 4.193184 3.798524 20 C 3.440834 2.900989 2.809396 3.772714 4.180294 21 O 3.168794 3.196397 3.608729 4.441729 4.446019 22 O 3.432017 4.350413 4.823054 5.122095 4.475637 23 O 4.260670 3.365321 3.260926 4.421099 5.084414 6 7 8 9 10 6 H 0.000000 7 H 2.579586 0.000000 8 H 2.501078 1.736189 0.000000 9 H 4.179255 2.899552 2.345486 0.000000 10 H 4.208143 2.255384 2.858415 1.730199 0.000000 11 H 2.447441 3.745304 4.271715 4.884174 4.477978 12 H 4.227534 4.405747 4.903925 4.262291 3.793154 13 C 3.790063 3.225070 3.339301 2.156424 2.100463 14 H 4.847174 4.163023 4.213532 2.499511 2.557732 15 C 3.676791 4.299075 3.494991 2.925766 3.918513 16 H 4.399984 5.082289 4.485381 3.665672 4.467596 17 C 2.611990 3.914874 2.982417 3.418905 4.289205 18 H 2.559589 4.460019 3.714989 4.418063 5.093156 19 C 4.461551 4.544995 3.398666 2.395501 3.901117 20 C 2.946020 3.902089 2.430341 3.291182 4.483949 21 O 4.028419 4.216636 2.686635 2.604273 4.167104 22 O 5.580511 5.320075 4.265140 2.691921 4.225938 23 O 3.012862 4.184840 2.657520 4.138225 5.220479 11 12 13 14 15 11 H 0.000000 12 H 2.451524 0.000000 13 C 3.343892 2.120941 0.000000 14 H 4.225275 2.443180 1.074096 0.000000 15 C 3.764273 3.304354 2.272682 2.660388 0.000000 16 H 3.907872 2.989450 2.517452 2.609574 1.063157 17 C 3.282193 3.776662 2.978703 3.702802 1.375185 18 H 2.971912 3.932372 3.680453 4.431506 2.181856 19 C 5.046094 4.467862 2.853932 3.004890 1.479925 20 C 4.442880 5.045554 3.771767 4.470723 2.311785 21 O 5.283133 5.292416 3.620771 4.053746 2.308624 22 O 6.007640 5.023938 3.341548 3.113028 2.435648 23 O 4.974793 5.986849 4.790346 5.569443 3.476743 16 17 18 19 20 16 H 0.000000 17 C 2.184952 0.000000 18 H 2.644665 1.063294 0.000000 19 C 2.207331 2.310750 3.302577 0.000000 20 C 3.311527 1.482451 2.212215 2.289297 0.000000 21 O 3.280448 2.308528 3.276320 1.397765 1.393435 22 O 2.808962 3.476408 4.437778 1.190749 3.414517 23 O 4.449510 2.434058 2.814140 3.417913 1.190893 21 22 23 21 O 0.000000 22 O 2.267022 0.000000 23 O 2.266811 4.478499 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 0.906631 -0.769222 -1.453209 2 6 0 0.963660 0.789996 -1.428423 3 6 0 1.388969 1.336489 -0.076822 4 6 0 2.306932 0.640790 0.667562 5 6 0 2.286507 -0.755983 0.633933 6 1 0 1.273667 2.394687 0.065285 7 1 0 1.720013 1.119950 -2.132460 8 1 0 0.027940 1.216992 -1.755867 9 1 0 -0.071011 -1.126354 -1.740342 10 1 0 1.594132 -1.130573 -2.210305 11 1 0 2.870775 1.140748 1.431613 12 1 0 2.839504 -1.309753 1.368097 13 6 0 1.350397 -1.389029 -0.140103 14 1 0 1.212323 -2.450653 -0.053084 15 6 0 -0.399651 -0.699447 1.135394 16 1 0 -0.098576 -1.352768 1.918227 17 6 0 -0.366043 0.675246 1.150351 18 1 0 -0.050358 1.291165 1.957557 19 6 0 -1.469961 -1.120799 0.204224 20 6 0 -1.400669 1.167443 0.209630 21 8 0 -1.965592 0.043429 -0.389634 22 8 0 -1.890538 -2.199988 -0.072089 23 8 0 -1.733749 2.275765 -0.071271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027159 0.9031927 0.6877539 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7137324871 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.010270 -0.001549 0.018388 Ang= -2.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603455999 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0019 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 -0.000622639 -0.000206983 -0.000442845 2 6 -0.001031148 -0.001304612 0.001283244 3 6 -0.000868220 0.000605561 0.000404035 4 6 -0.000379049 0.000044496 0.000593175 5 6 0.001339560 0.000262040 -0.000332302 6 1 0.000553092 -0.000408526 -0.000057765 7 1 -0.000174844 -0.000453981 -0.000270063 8 1 0.000985305 0.000956450 -0.000547094 9 1 0.001178026 0.000048793 -0.000008954 10 1 0.000296446 0.000501626 0.000087793 11 1 -0.000100239 0.000038798 -0.000054360 12 1 -0.000041287 0.000127404 -0.000097401 13 6 -0.000514596 -0.000365236 -0.000336040 14 1 -0.000555380 0.000162787 -0.000281242 15 6 0.000575832 -0.000077797 -0.000345407 16 1 -0.000128812 0.000486146 -0.000288693 17 6 0.000049472 -0.000632821 0.001360100 18 1 0.000098914 0.000086054 -0.000143947 19 6 0.000237179 0.000246746 -0.000698198 20 6 -0.000175074 0.000674510 0.000670286 21 8 -0.000198702 -0.000150507 0.000179877 22 8 -0.000057816 -0.000379434 0.000467579 23 8 -0.000466018 -0.000261514 -0.001141777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360100 RMS 0.000553535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011036 RMS 0.000296874 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 40 45 46 47 48 49 50 51 52 53 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29695 0.00028 0.00425 0.00758 0.01328 Eigenvalues --- 0.01907 0.02253 0.02436 0.02882 0.03286 Eigenvalues --- 0.03631 0.04256 0.04346 0.04595 0.04779 Eigenvalues --- 0.05219 0.05518 0.05611 0.06953 0.07128 Eigenvalues --- 0.07354 0.08241 0.08437 0.09854 0.10351 Eigenvalues --- 0.10954 0.11378 0.12022 0.12180 0.12881 Eigenvalues --- 0.14743 0.15992 0.17765 0.18965 0.20107 Eigenvalues --- 0.20362 0.22363 0.22871 0.24333 0.25881 Eigenvalues --- 0.27556 0.29260 0.31335 0.33816 0.34935 Eigenvalues --- 0.35015 0.37793 0.39614 0.40209 0.40597 Eigenvalues --- 0.40644 0.40689 0.40744 0.40880 0.41054 Eigenvalues --- 0.42450 0.43899 0.46039 0.54274 0.63196 Eigenvalues --- 0.66474 0.73558 0.83190 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D64 R19 1 0.31253 0.24485 -0.20039 -0.19310 0.18924 D50 A44 D31 R8 A23 1 -0.18647 -0.18271 -0.18247 0.18241 -0.17430 RFO step: Lambda0=6.414285438D-06 Lambda=-2.66849029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01850256 RMS(Int)= 0.00021558 Iteration 2 RMS(Cart)= 0.00024383 RMS(Int)= 0.00007658 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94884 -0.00088 0.00000 -0.00227 -0.00244 2.94640 R2 2.04036 -0.00085 0.00000 -0.00050 -0.00053 2.03983 R3 2.04966 0.00006 0.00000 0.00020 0.00020 2.04986 R4 2.86923 0.00018 0.00000 0.00049 0.00047 2.86971 R5 2.86988 0.00022 0.00000 0.00003 0.00000 2.86988 R6 2.04982 -0.00011 0.00000 0.00013 0.00013 2.04994 R7 2.03978 -0.00037 0.00000 -0.00021 -0.00025 2.03953 R8 2.59159 -0.00011 0.00000 -0.00196 -0.00194 2.58965 R9 2.02939 0.00000 0.00000 0.00014 0.00014 2.02953 R10 2.64056 -0.00087 0.00000 0.00020 0.00027 2.64083 R11 2.02796 0.00002 0.00000 -0.00002 -0.00002 2.02794 R12 2.02780 0.00001 0.00000 0.00012 0.00012 2.02791 R13 2.58843 0.00060 0.00000 0.00058 0.00062 2.58905 R14 5.02199 0.00020 0.00000 0.07230 0.07234 5.09433 R15 6.21943 -0.00053 0.00000 0.10485 0.10487 6.32430 R16 7.82011 0.00037 0.00000 0.12531 0.12531 7.94542 R17 2.02975 -0.00001 0.00000 -0.00018 -0.00018 2.02957 R18 2.00908 0.00009 0.00000 0.00024 0.00024 2.00932 R19 2.59872 -0.00101 0.00000 -0.00247 -0.00248 2.59625 R20 2.79665 0.00016 0.00000 0.00293 0.00292 2.79958 R21 2.00934 0.00013 0.00000 -0.00010 -0.00010 2.00923 R22 2.80143 0.00008 0.00000 -0.00060 -0.00060 2.80083 R23 2.64139 -0.00004 0.00000 -0.00445 -0.00445 2.63695 R24 2.25019 0.00056 0.00000 0.00081 0.00081 2.25100 R25 2.63321 0.00022 0.00000 0.00557 0.00558 2.63879 R26 2.25046 0.00075 0.00000 -0.00053 -0.00047 2.24999 A1 1.94746 0.00009 0.00000 -0.00008 -0.00021 1.94724 A2 1.89738 -0.00009 0.00000 -0.00281 -0.00265 1.89474 A3 1.96435 -0.00011 0.00000 0.00084 0.00061 1.96496 A4 1.85262 0.00007 0.00000 0.00201 0.00200 1.85462 A5 1.93864 -0.00009 0.00000 0.00574 0.00596 1.94460 A6 1.85711 0.00015 0.00000 -0.00617 -0.00619 1.85092 A7 1.96485 0.00000 0.00000 0.00055 0.00038 1.96523 A8 1.89559 -0.00004 0.00000 -0.00076 -0.00064 1.89495 A9 1.93775 0.00039 0.00000 0.00864 0.00854 1.94629 A10 1.84721 0.00012 0.00000 0.00334 0.00334 1.85055 A11 1.95024 -0.00032 0.00000 -0.00575 -0.00563 1.94461 A12 1.86214 -0.00016 0.00000 -0.00665 -0.00660 1.85554 A13 2.08057 0.00026 0.00000 0.00646 0.00631 2.08688 A14 2.02894 -0.00055 0.00000 -0.00477 -0.00474 2.02421 A15 2.09429 0.00020 0.00000 0.00187 0.00194 2.09623 A16 2.07629 -0.00019 0.00000 0.00045 0.00038 2.07667 A17 2.09648 0.00005 0.00000 -0.00037 -0.00034 2.09614 A18 2.08347 0.00015 0.00000 0.00053 0.00056 2.08403 A19 2.08502 -0.00018 0.00000 -0.00193 -0.00191 2.08311 A20 2.07781 0.00000 0.00000 -0.00061 -0.00066 2.07715 A21 2.09476 0.00012 0.00000 0.00108 0.00110 2.09586 A22 2.14120 0.00002 0.00000 0.01811 0.01797 2.15917 A23 1.54852 -0.00045 0.00000 -0.02041 -0.02047 1.52805 A24 1.55542 -0.00019 0.00000 -0.01341 -0.01369 1.54173 A25 2.09416 -0.00005 0.00000 -0.00561 -0.00573 2.08843 A26 2.02191 0.00014 0.00000 0.00168 0.00172 2.02364 A27 2.09309 -0.00007 0.00000 0.00164 0.00169 2.09478 A28 2.21350 -0.00045 0.00000 -0.00403 -0.00402 2.20948 A29 2.08650 0.00039 0.00000 0.00195 0.00196 2.08846 A30 1.88507 0.00004 0.00000 -0.00036 -0.00040 1.88467 A31 2.20752 0.00002 0.00000 0.00086 0.00086 2.20838 A32 1.88382 0.00025 0.00000 0.00140 0.00137 1.88519 A33 2.09050 -0.00026 0.00000 -0.00143 -0.00141 2.08909 A34 1.86150 0.00004 0.00000 0.00097 0.00095 1.86245 A35 2.29093 -0.00012 0.00000 -0.00321 -0.00320 2.28773 A36 2.13064 0.00008 0.00000 0.00221 0.00222 2.13286 A37 1.43297 -0.00031 0.00000 -0.00919 -0.00927 1.42370 A38 0.85898 -0.00022 0.00000 -0.00272 -0.00263 0.85635 A39 1.86297 -0.00013 0.00000 -0.00180 -0.00185 1.86112 A40 2.28349 0.00028 0.00000 0.00537 0.00531 2.28880 A41 2.13636 -0.00016 0.00000 -0.00328 -0.00323 2.13312 A42 1.92346 -0.00021 0.00000 -0.00021 -0.00021 1.92325 A43 0.55564 -0.00014 0.00000 -0.01334 -0.01315 0.54249 A44 1.15199 -0.00057 0.00000 -0.02563 -0.02551 1.12647 D1 2.14734 0.00006 0.00000 0.04745 0.04747 2.19481 D2 -2.09618 0.00017 0.00000 0.05139 0.05139 -2.04479 D3 -0.05399 0.00018 0.00000 0.04781 0.04788 -0.00611 D4 -2.09857 0.00014 0.00000 0.04813 0.04816 -2.05041 D5 -0.05890 0.00026 0.00000 0.05207 0.05209 -0.00681 D6 1.98329 0.00026 0.00000 0.04849 0.04857 2.03186 D7 -0.04583 0.00020 0.00000 0.03917 0.03917 -0.00666 D8 1.99384 0.00032 0.00000 0.04312 0.04310 2.03694 D9 -2.24716 0.00032 0.00000 0.03954 0.03958 -2.20758 D10 -0.74585 -0.00015 0.00000 -0.01585 -0.01563 -0.76148 D11 -0.51860 -0.00013 0.00000 -0.02285 -0.02261 -0.54121 D12 -2.81012 -0.00013 0.00000 -0.01364 -0.01353 -2.82366 D13 -2.58287 -0.00011 0.00000 -0.02064 -0.02051 -2.60338 D14 1.46145 -0.00030 0.00000 -0.01035 -0.01033 1.45112 D15 1.68870 -0.00028 0.00000 -0.01734 -0.01731 1.67140 D16 -0.53682 -0.00020 0.00000 -0.03091 -0.03096 -0.56778 D17 3.00869 -0.00025 0.00000 -0.02542 -0.02549 2.98321 D18 -2.73476 -0.00016 0.00000 -0.03600 -0.03591 -2.77067 D19 0.81075 -0.00021 0.00000 -0.03051 -0.03043 0.78032 D20 1.53960 -0.00028 0.00000 -0.03780 -0.03778 1.50182 D21 -1.19808 -0.00032 0.00000 -0.03231 -0.03230 -1.23038 D22 0.60880 0.00004 0.00000 -0.03137 -0.03133 0.57747 D23 -2.94985 -0.00015 0.00000 -0.02214 -0.02209 -2.97194 D24 -1.45946 0.00002 0.00000 -0.03284 -0.03285 -1.49231 D25 1.26508 -0.00017 0.00000 -0.02361 -0.02361 1.24147 D26 2.80338 0.00030 0.00000 -0.02394 -0.02408 2.77930 D27 -0.75526 0.00011 0.00000 -0.01471 -0.01484 -0.77011 D28 1.81533 -0.00009 0.00000 -0.00512 -0.00531 1.81001 D29 -0.39409 -0.00015 0.00000 -0.00816 -0.00812 -0.40220 D30 -2.40530 -0.00003 0.00000 -0.00529 -0.00540 -2.41070 D31 -0.62007 0.00001 0.00000 0.01096 0.01096 -0.60911 D32 2.77032 -0.00006 0.00000 0.00814 0.00815 2.77848 D33 2.95439 0.00039 0.00000 0.00292 0.00289 2.95727 D34 0.06160 0.00032 0.00000 0.00010 0.00008 0.06167 D35 -2.90148 0.00008 0.00000 0.00543 0.00543 -2.89604 D36 -0.00083 -0.00013 0.00000 -0.00113 -0.00113 -0.00196 D37 -0.00680 0.00013 0.00000 0.00810 0.00810 0.00129 D38 2.89384 -0.00009 0.00000 0.00154 0.00153 2.89537 D39 0.59829 0.00023 0.00000 0.01040 0.01041 0.60870 D40 -2.96369 0.00032 0.00000 0.00460 0.00461 -2.95908 D41 -2.78562 -0.00003 0.00000 0.00337 0.00337 -2.78226 D42 -0.06442 0.00006 0.00000 -0.00243 -0.00243 -0.06685 D43 -1.36105 0.00041 0.00000 -0.00887 -0.00881 -1.36986 D44 -0.92532 0.00096 0.00000 0.00182 0.00189 -0.92343 D45 -0.79434 0.00085 0.00000 0.02040 0.02046 -0.77388 D46 -2.89302 0.00056 0.00000 0.01134 0.01134 -2.88168 D47 0.93558 0.00019 0.00000 0.01444 0.01437 0.94995 D48 -0.02242 0.00002 0.00000 0.02233 0.02232 -0.00011 D49 -2.68736 0.00005 0.00000 0.02089 0.02089 -2.66647 D50 2.64831 0.00009 0.00000 0.01761 0.01759 2.66590 D51 -0.01663 0.00012 0.00000 0.01618 0.01617 -0.00046 D52 2.79451 -0.00022 0.00000 -0.01805 -0.01805 2.77646 D53 -0.36327 -0.00028 0.00000 -0.02053 -0.02054 -0.38381 D54 0.08353 -0.00003 0.00000 -0.01189 -0.01187 0.07166 D55 -3.07425 -0.00009 0.00000 -0.01437 -0.01437 -3.08861 D56 -0.80825 0.00021 0.00000 -0.00685 -0.00688 -0.81513 D57 -0.05631 -0.00017 0.00000 -0.01450 -0.01450 -0.07081 D58 3.11475 0.00004 0.00000 -0.02542 -0.02545 3.08929 D59 2.77233 0.00016 0.00000 -0.00883 -0.00885 2.76348 D60 -2.75892 -0.00022 0.00000 -0.01648 -0.01647 -2.77539 D61 0.41214 -0.00001 0.00000 -0.02741 -0.02742 0.38472 D62 -0.12138 -0.00006 0.00000 0.00264 0.00262 -0.11876 D63 3.03458 0.00000 0.00000 0.00490 0.00490 3.03947 D64 1.21665 -0.00038 0.00000 -0.00719 -0.00725 1.20940 D65 0.11146 0.00013 0.00000 0.00694 0.00695 0.11840 D66 -3.05654 -0.00005 0.00000 0.01691 0.01687 -3.03967 D67 1.67695 -0.00040 0.00000 0.00767 0.00776 1.68471 D68 -1.43122 -0.00016 0.00000 -0.00478 -0.00469 -1.43592 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.096848 0.001800 NO RMS Displacement 0.018529 0.001200 NO Predicted change in Energy=-1.398826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234295 -1.422997 0.734070 2 6 0 -2.669519 -0.864025 -0.607416 3 6 0 -2.858464 0.637021 -0.739813 4 6 0 -2.808813 1.426190 0.379425 5 6 0 -3.309760 0.925220 1.583997 6 1 0 -2.638983 1.055549 -1.704229 7 1 0 -1.598371 -1.034136 -0.628912 8 1 0 -3.077006 -1.389067 -1.457778 9 1 0 -3.933382 -2.228006 0.565528 10 1 0 -2.414413 -1.846988 1.303882 11 1 0 -2.606199 2.476148 0.289071 12 1 0 -3.485718 1.598327 2.401042 13 6 0 -3.837620 -0.338814 1.609652 14 1 0 -4.376289 -0.678751 2.474379 15 6 0 -5.608449 0.195270 0.315233 16 1 0 -6.031257 0.763420 1.108335 17 6 0 -5.116434 0.684138 -0.870710 18 1 0 -5.085822 1.703652 -1.170936 19 6 0 -6.068839 -1.193348 0.081698 20 6 0 -5.248367 -0.379193 -1.894744 21 8 0 -5.739044 -1.508981 -1.236932 22 8 0 -6.602489 -1.973386 0.806729 23 8 0 -4.997599 -0.381205 -3.058679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559168 0.000000 3 C 2.560714 1.518674 0.000000 4 C 2.902529 2.497668 1.370382 0.000000 5 C 2.498438 2.900620 2.384706 1.397467 0.000000 6 H 3.527448 2.211040 1.073981 2.123165 3.358475 7 H 2.164527 1.084784 2.095924 2.921492 3.415391 8 H 2.197747 1.079274 2.160617 3.372376 3.829164 9 H 1.079430 2.198543 3.326823 3.827851 3.371798 10 H 1.084740 2.164337 3.247179 3.424013 2.926644 11 H 3.974400 3.458967 2.122411 1.073139 2.139441 12 H 3.459828 3.972427 3.344029 2.138870 1.073125 13 C 1.518584 2.560410 2.725984 2.384773 1.370064 14 H 2.210595 3.527726 3.790262 3.358064 2.122024 15 C 2.903587 3.257406 2.978369 3.058962 2.725171 16 H 3.569803 4.110191 3.673996 3.369677 2.767486 17 C 3.249274 2.907495 2.262251 2.727378 3.057413 18 H 4.102821 3.570580 2.506929 2.768642 3.368978 19 C 2.917700 3.484066 3.785716 4.192660 3.789162 20 C 3.472272 2.922796 2.842216 3.792450 4.190624 21 O 3.188418 3.199100 3.626319 4.451302 4.447965 22 O 3.413640 4.324204 4.819102 5.111916 4.455123 23 O 4.310396 3.414932 3.315089 4.458477 5.109793 6 7 8 9 10 6 H 0.000000 7 H 2.570207 0.000000 8 H 2.495746 1.731865 0.000000 9 H 4.196308 2.881716 2.351801 0.000000 10 H 4.186154 2.249965 2.876715 1.731360 0.000000 11 H 2.447942 3.765700 4.267672 4.895601 4.444786 12 H 4.226679 4.435376 4.897148 4.267358 3.771160 13 C 3.789826 3.241739 3.330269 2.160651 2.096092 14 H 4.846318 4.180137 4.201732 2.498013 2.565891 15 C 3.692700 4.299252 3.473023 2.956479 3.917922 16 H 4.416263 5.089176 4.466065 3.693826 4.464754 17 C 2.640163 3.922715 2.966832 3.455862 4.293759 18 H 2.586786 4.466720 3.698990 4.449873 5.086079 19 C 4.473365 4.529393 3.370365 2.421733 3.908429 20 C 2.983901 3.918386 2.434254 3.346675 4.518509 21 O 4.050378 4.211928 2.673873 2.650712 4.197994 22 O 5.584688 5.290033 4.230656 2.692052 4.219375 23 O 3.076015 4.229046 2.695801 4.204535 5.277623 11 12 13 14 15 11 H 0.000000 12 H 2.450417 0.000000 13 C 3.344300 2.121945 0.000000 14 H 4.226367 2.446136 1.074000 0.000000 15 C 3.770489 3.290160 2.257565 2.635156 0.000000 16 H 3.916077 2.974547 2.505650 2.585509 1.063284 17 C 3.295097 3.768200 2.972203 3.687127 1.373875 18 H 2.979413 3.915412 3.668971 4.412212 2.181067 19 C 5.049563 4.454809 2.836055 2.975645 1.481472 20 C 4.461286 5.046909 3.777913 4.465366 2.311636 21 O 5.293831 5.288449 3.617698 4.039828 2.308840 22 O 6.003054 5.001323 3.310742 3.068078 2.435725 23 O 5.009060 6.001073 4.810474 5.575777 3.476886 16 17 18 19 20 16 H 0.000000 17 C 2.181698 0.000000 18 H 2.640637 1.063241 0.000000 19 C 2.210053 2.310652 3.305756 0.000000 20 C 3.307108 1.482135 2.211009 2.289617 0.000000 21 O 3.278639 2.309012 3.279034 1.395412 1.396389 22 O 2.812006 3.476291 4.442077 1.191180 3.416585 23 O 4.443267 2.436449 2.813891 3.416006 1.190644 21 22 23 21 O 0.000000 22 O 2.266663 0.000000 23 O 2.267241 4.477956 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 0.937836 -0.776835 -1.443026 2 6 0 0.952365 0.782264 -1.440337 3 6 0 1.382528 1.359581 -0.103163 4 6 0 2.301804 0.687600 0.659282 5 6 0 2.293880 -0.709835 0.654318 6 1 0 1.257843 2.419906 0.013454 7 1 0 1.686163 1.122197 -2.163346 8 1 0 0.003734 1.187474 -1.757724 9 1 0 -0.019887 -1.164208 -1.755878 10 1 0 1.660272 -1.127602 -2.172210 11 1 0 2.859038 1.208678 1.413997 12 1 0 2.844446 -1.241684 1.406389 13 6 0 1.366034 -1.366343 -0.110650 14 1 0 1.232212 -2.426323 -0.001061 15 6 0 -0.387799 -0.688397 1.138774 16 1 0 -0.081772 -1.324491 1.933950 17 6 0 -0.382754 0.685467 1.140673 18 1 0 -0.071920 1.316124 1.938254 19 6 0 -1.443568 -1.140631 0.203042 20 6 0 -1.435021 1.148968 0.205460 21 8 0 -1.969233 0.006182 -0.393338 22 8 0 -1.828942 -2.233371 -0.073215 23 8 0 -1.812070 2.244551 -0.068705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023723 0.8994808 0.6856974 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0460174488 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.004765 0.001106 -0.009772 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603583447 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0019 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 -0.000075389 -0.000223762 -0.000332165 2 6 -0.000434494 -0.000324487 0.000044704 3 6 -0.000484354 -0.000000954 0.000197170 4 6 0.000205853 -0.000231403 -0.000030112 5 6 0.000309160 0.000328827 -0.000132566 6 1 0.000027444 0.000085854 0.000062706 7 1 -0.000026902 0.000001193 0.000001175 8 1 0.000155719 0.000211608 -0.000064291 9 1 0.000286795 0.000206687 0.000201014 10 1 0.000030913 0.000053738 -0.000000206 11 1 -0.000135613 0.000016528 -0.000016804 12 1 0.000015796 -0.000035605 0.000056310 13 6 -0.000333357 -0.000163022 0.000068851 14 1 -0.000056189 0.000011630 -0.000014349 15 6 0.000428569 -0.000031630 -0.000488298 16 1 0.000013948 0.000095915 0.000012985 17 6 -0.000135747 -0.000201528 -0.000028621 18 1 0.000053226 0.000062952 -0.000066635 19 6 -0.000160287 -0.000115094 -0.000113059 20 6 -0.000286580 -0.000042070 0.001452376 21 8 0.000251112 0.000343060 -0.000143344 22 8 0.000069745 -0.000010724 0.000086274 23 8 0.000280630 -0.000037714 -0.000753113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452376 RMS 0.000271559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639196 RMS 0.000165564 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 38 39 46 47 48 49 50 51 52 53 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29530 0.00020 0.00467 0.00821 0.01318 Eigenvalues --- 0.01913 0.02235 0.02429 0.02881 0.03248 Eigenvalues --- 0.03493 0.04177 0.04309 0.04592 0.04764 Eigenvalues --- 0.05190 0.05508 0.05590 0.06936 0.07072 Eigenvalues --- 0.07307 0.07878 0.08441 0.09839 0.10378 Eigenvalues --- 0.10896 0.11304 0.12012 0.12182 0.12812 Eigenvalues --- 0.14598 0.15950 0.17666 0.18960 0.20017 Eigenvalues --- 0.20385 0.22320 0.22906 0.24291 0.25855 Eigenvalues --- 0.27497 0.29144 0.31388 0.33786 0.34944 Eigenvalues --- 0.35026 0.37758 0.39612 0.40206 0.40594 Eigenvalues --- 0.40633 0.40687 0.40741 0.40878 0.41050 Eigenvalues --- 0.42286 0.43944 0.46097 0.54279 0.63098 Eigenvalues --- 0.66461 0.73462 0.82889 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D64 R19 1 0.31434 0.24411 -0.19513 -0.19450 0.19102 D50 R8 D31 A44 A23 1 -0.18429 0.18348 -0.18210 -0.18194 -0.17281 RFO step: Lambda0=2.194099002D-06 Lambda=-1.60835802D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401208 RMS(Int)= 0.00011892 Iteration 2 RMS(Cart)= 0.00016953 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94640 -0.00023 0.00000 0.00001 0.00007 2.94647 R2 2.03983 -0.00051 0.00000 -0.00051 -0.00043 2.03939 R3 2.04986 0.00000 0.00000 0.00009 0.00009 2.04995 R4 2.86971 0.00012 0.00000 0.00006 0.00008 2.86979 R5 2.86988 0.00008 0.00000 0.00078 0.00076 2.87064 R6 2.04994 -0.00003 0.00000 -0.00014 -0.00014 2.04981 R7 2.03953 -0.00031 0.00000 -0.00045 -0.00048 2.03905 R8 2.58965 -0.00017 0.00000 -0.00052 -0.00053 2.58911 R9 2.02953 -0.00002 0.00000 0.00006 0.00006 2.02959 R10 2.64083 -0.00023 0.00000 0.00010 0.00009 2.64092 R11 2.02794 -0.00001 0.00000 -0.00001 -0.00001 2.02793 R12 2.02791 0.00002 0.00000 0.00001 0.00001 2.02792 R13 2.58905 0.00018 0.00000 -0.00079 -0.00078 2.58827 R14 5.09433 -0.00026 0.00000 0.01564 0.01575 5.11008 R15 6.32430 -0.00025 0.00000 0.07852 0.07854 6.40284 R16 7.94542 0.00030 0.00000 0.09418 0.09406 8.03948 R17 2.02957 0.00001 0.00000 -0.00007 -0.00007 2.02950 R18 2.00932 0.00006 0.00000 0.00012 0.00012 2.00944 R19 2.59625 -0.00051 0.00000 -0.00064 -0.00064 2.59561 R20 2.79958 0.00008 0.00000 0.00078 0.00078 2.80035 R21 2.00923 0.00008 0.00000 0.00012 0.00012 2.00935 R22 2.80083 -0.00044 0.00000 -0.00179 -0.00179 2.79904 R23 2.63695 -0.00007 0.00000 0.00091 0.00091 2.63786 R24 2.25100 0.00003 0.00000 -0.00057 -0.00057 2.25043 R25 2.63879 -0.00041 0.00000 -0.00234 -0.00233 2.63646 R26 2.24999 0.00055 0.00000 0.00058 0.00060 2.25059 A1 1.94724 0.00007 0.00000 0.00248 0.00254 1.94978 A2 1.89474 0.00001 0.00000 -0.00022 -0.00014 1.89459 A3 1.96496 0.00008 0.00000 0.00031 0.00019 1.96515 A4 1.85462 0.00007 0.00000 -0.00040 -0.00046 1.85417 A5 1.94460 -0.00020 0.00000 -0.00196 -0.00191 1.94269 A6 1.85092 -0.00002 0.00000 -0.00037 -0.00037 1.85054 A7 1.96523 -0.00013 0.00000 -0.00063 -0.00062 1.96461 A8 1.89495 -0.00005 0.00000 -0.00018 -0.00017 1.89478 A9 1.94629 0.00019 0.00000 0.00134 0.00133 1.94762 A10 1.85055 0.00012 0.00000 -0.00068 -0.00068 1.84987 A11 1.94461 -0.00005 0.00000 0.00028 0.00023 1.94484 A12 1.85554 -0.00008 0.00000 -0.00024 -0.00018 1.85536 A13 2.08688 0.00008 0.00000 0.00144 0.00143 2.08831 A14 2.02421 0.00006 0.00000 0.00048 0.00048 2.02469 A15 2.09623 -0.00017 0.00000 -0.00174 -0.00174 2.09450 A16 2.07667 0.00008 0.00000 0.00048 0.00045 2.07712 A17 2.09614 -0.00002 0.00000 -0.00050 -0.00049 2.09565 A18 2.08403 -0.00006 0.00000 -0.00081 -0.00080 2.08323 A19 2.08311 0.00010 0.00000 0.00038 0.00038 2.08349 A20 2.07715 -0.00010 0.00000 -0.00053 -0.00053 2.07662 A21 2.09586 -0.00001 0.00000 0.00021 0.00021 2.09607 A22 2.15917 -0.00007 0.00000 -0.00352 -0.00360 2.15557 A23 1.52805 -0.00031 0.00000 -0.01781 -0.01783 1.51022 A24 1.54173 -0.00016 0.00000 -0.02036 -0.02035 1.52138 A25 2.08843 -0.00008 0.00000 -0.00134 -0.00132 2.08711 A26 2.02364 0.00004 0.00000 0.00076 0.00075 2.02438 A27 2.09478 0.00002 0.00000 0.00047 0.00046 2.09524 A28 2.20948 -0.00010 0.00000 -0.00035 -0.00035 2.20913 A29 2.08846 0.00004 0.00000 0.00190 0.00190 2.09036 A30 1.88467 0.00007 0.00000 -0.00061 -0.00061 1.88406 A31 2.20838 0.00012 0.00000 0.00091 0.00091 2.20929 A32 1.88519 -0.00005 0.00000 0.00043 0.00043 1.88563 A33 2.08909 -0.00002 0.00000 -0.00005 -0.00005 2.08903 A34 1.86245 -0.00015 0.00000 -0.00035 -0.00036 1.86209 A35 2.28773 0.00001 0.00000 0.00052 0.00052 2.28825 A36 2.13286 0.00014 0.00000 -0.00020 -0.00020 2.13266 A37 1.42370 0.00017 0.00000 -0.00856 -0.00851 1.41519 A38 0.85635 -0.00024 0.00000 -0.00299 -0.00292 0.85343 A39 1.86112 0.00024 0.00000 0.00078 0.00077 1.86188 A40 2.28880 -0.00018 0.00000 -0.00111 -0.00111 2.28769 A41 2.13312 -0.00007 0.00000 0.00031 0.00033 2.13345 A42 1.92325 -0.00012 0.00000 -0.00017 -0.00016 1.92308 A43 0.54249 -0.00008 0.00000 -0.01341 -0.01344 0.52905 A44 1.12647 -0.00032 0.00000 -0.01390 -0.01406 1.11242 D1 2.19481 -0.00014 0.00000 0.01502 0.01503 2.20984 D2 -2.04479 -0.00009 0.00000 0.01370 0.01372 -2.03106 D3 -0.00611 -0.00011 0.00000 0.01407 0.01416 0.00804 D4 -2.05041 -0.00001 0.00000 0.01583 0.01585 -2.03456 D5 -0.00681 0.00004 0.00000 0.01451 0.01454 0.00772 D6 2.03186 0.00002 0.00000 0.01487 0.01497 2.04683 D7 -0.00666 0.00002 0.00000 0.01541 0.01541 0.00875 D8 2.03694 0.00006 0.00000 0.01409 0.01410 2.05103 D9 -2.20758 0.00004 0.00000 0.01445 0.01453 -2.19305 D10 -0.76148 0.00010 0.00000 0.00360 0.00372 -0.75776 D11 -0.54121 0.00012 0.00000 -0.00098 -0.00077 -0.54198 D12 -2.82366 0.00001 0.00000 0.00276 0.00280 -2.82086 D13 -2.60338 0.00003 0.00000 -0.00182 -0.00170 -2.60508 D14 1.45112 0.00010 0.00000 0.00442 0.00446 1.45559 D15 1.67140 0.00012 0.00000 -0.00016 -0.00003 1.67136 D16 -0.56778 -0.00005 0.00000 -0.01158 -0.01160 -0.57938 D17 2.98321 -0.00003 0.00000 -0.01143 -0.01143 2.97178 D18 -2.77067 -0.00005 0.00000 -0.01359 -0.01361 -2.78428 D19 0.78032 -0.00002 0.00000 -0.01343 -0.01345 0.76687 D20 1.50182 -0.00002 0.00000 -0.01192 -0.01190 1.48992 D21 -1.23038 0.00001 0.00000 -0.01176 -0.01173 -1.24211 D22 0.57747 0.00007 0.00000 -0.01093 -0.01092 0.56655 D23 -2.97194 -0.00005 0.00000 -0.01091 -0.01089 -2.98282 D24 -1.49231 0.00012 0.00000 -0.00994 -0.00994 -1.50225 D25 1.24147 0.00000 0.00000 -0.00992 -0.00991 1.23156 D26 2.77930 0.00017 0.00000 -0.00941 -0.00945 2.76985 D27 -0.77011 0.00006 0.00000 -0.00939 -0.00942 -0.77953 D28 1.81001 0.00020 0.00000 0.02862 0.02860 1.83862 D29 -0.40220 0.00027 0.00000 0.02819 0.02821 -0.37399 D30 -2.41070 0.00020 0.00000 0.02899 0.02901 -2.38169 D31 -0.60911 -0.00007 0.00000 -0.00033 -0.00033 -0.60944 D32 2.77848 0.00000 0.00000 0.00360 0.00361 2.78209 D33 2.95727 -0.00001 0.00000 -0.00092 -0.00092 2.95635 D34 0.06167 0.00006 0.00000 0.00301 0.00302 0.06469 D35 -2.89604 0.00000 0.00000 0.00502 0.00503 -2.89101 D36 -0.00196 -0.00006 0.00000 0.00530 0.00531 0.00335 D37 0.00129 -0.00006 0.00000 0.00116 0.00116 0.00245 D38 2.89537 -0.00012 0.00000 0.00144 0.00144 2.89681 D39 0.60870 0.00007 0.00000 0.00047 0.00049 0.60918 D40 -2.95908 0.00005 0.00000 0.00035 0.00036 -2.95872 D41 -2.78226 0.00002 0.00000 0.00078 0.00079 -2.78146 D42 -0.06685 0.00000 0.00000 0.00066 0.00066 -0.06619 D43 -1.36986 0.00015 0.00000 -0.01417 -0.01398 -1.38384 D44 -0.92343 0.00051 0.00000 -0.02913 -0.02909 -0.95252 D45 -0.77388 0.00064 0.00000 -0.00993 -0.00995 -0.78384 D46 -2.88168 0.00030 0.00000 -0.02255 -0.02259 -2.90427 D47 0.94995 0.00006 0.00000 0.01506 0.01519 0.96514 D48 -0.00011 0.00002 0.00000 0.00578 0.00578 0.00567 D49 -2.66647 -0.00007 0.00000 0.00296 0.00296 -2.66351 D50 2.66590 0.00005 0.00000 0.00838 0.00838 2.67428 D51 -0.00046 -0.00003 0.00000 0.00556 0.00556 0.00510 D52 2.77646 0.00004 0.00000 -0.00326 -0.00326 2.77320 D53 -0.38381 -0.00006 0.00000 -0.00512 -0.00511 -0.38893 D54 0.07166 0.00005 0.00000 -0.00499 -0.00499 0.06667 D55 -3.08861 -0.00005 0.00000 -0.00685 -0.00685 -3.09546 D56 -0.81513 0.00030 0.00000 0.00479 0.00476 -0.81037 D57 -0.07081 -0.00002 0.00000 -0.00431 -0.00431 -0.07512 D58 3.08929 0.00011 0.00000 -0.00349 -0.00346 3.08583 D59 2.76348 0.00017 0.00000 0.00190 0.00188 2.76535 D60 -2.77539 -0.00014 0.00000 -0.00719 -0.00719 -2.78258 D61 0.38472 -0.00002 0.00000 -0.00638 -0.00635 0.37837 D62 -0.11876 -0.00005 0.00000 0.00226 0.00227 -0.11649 D63 3.03947 0.00005 0.00000 0.00391 0.00391 3.04338 D64 1.20940 -0.00015 0.00000 -0.01532 -0.01528 1.19412 D65 0.11840 0.00005 0.00000 0.00111 0.00111 0.11951 D66 -3.03967 -0.00006 0.00000 0.00036 0.00033 -3.03934 D67 1.68471 -0.00010 0.00000 0.01665 0.01664 1.70135 D68 -1.43592 0.00004 0.00000 0.01757 0.01760 -1.41832 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.056574 0.001800 NO RMS Displacement 0.014041 0.001200 NO Predicted change in Energy=-7.236983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231334 -1.422478 0.747420 2 6 0 -2.681549 -0.873067 -0.604247 3 6 0 -2.863864 0.628881 -0.740296 4 6 0 -2.807598 1.422313 0.375264 5 6 0 -3.307739 0.929321 1.583513 6 1 0 -2.645347 1.044191 -1.706357 7 1 0 -1.611679 -1.048532 -0.638735 8 1 0 -3.102135 -1.399222 -1.447191 9 1 0 -3.926249 -2.234067 0.595466 10 1 0 -2.403555 -1.834198 1.314902 11 1 0 -2.603735 2.471515 0.279173 12 1 0 -3.482709 1.607434 2.396629 13 6 0 -3.835672 -0.334050 1.617091 14 1 0 -4.374214 -0.668980 2.483803 15 6 0 -5.609794 0.190395 0.312731 16 1 0 -6.036662 0.750664 1.109344 17 6 0 -5.118544 0.690681 -0.868364 18 1 0 -5.087740 1.712875 -1.159539 19 6 0 -6.059341 -1.200245 0.067776 20 6 0 -5.246986 -0.362942 -1.901468 21 8 0 -5.729299 -1.501171 -1.254734 22 8 0 -6.583483 -1.991791 0.786748 23 8 0 -4.997905 -0.351483 -3.066035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559206 0.000000 3 C 2.560549 1.519078 0.000000 4 C 2.900153 2.498820 1.370100 0.000000 5 C 2.497168 2.902931 2.384822 1.397515 0.000000 6 H 3.528294 2.211749 1.074013 2.121897 3.357857 7 H 2.164381 1.084711 2.095709 2.926344 3.424457 8 H 2.198534 1.079020 2.160943 3.371817 3.827473 9 H 1.079200 2.200207 3.333076 3.830011 3.371322 10 H 1.084789 2.164298 3.240754 3.413361 2.920058 11 H 3.971942 3.460161 2.121859 1.073135 2.138992 12 H 3.458821 3.974921 3.343775 2.139149 1.073131 13 C 1.518627 2.560641 2.725605 2.384089 1.369651 14 H 2.211099 3.527438 3.789514 3.357638 2.121899 15 C 2.906438 3.247525 2.973427 3.061672 2.731364 16 H 3.566987 4.102399 3.674595 3.378882 2.775567 17 C 3.261558 2.907578 2.259160 2.724403 3.057395 18 H 4.112563 3.575639 2.509268 2.763891 3.362542 19 C 2.917006 3.459500 3.769583 4.188817 3.795236 20 C 3.493147 2.919670 2.830425 3.784344 4.192340 21 O 3.202287 3.179061 3.607283 4.442971 4.452739 22 O 3.400377 4.290862 4.799516 5.107126 4.460742 23 O 4.337078 3.420227 3.305194 4.448184 5.110324 6 7 8 9 10 6 H 0.000000 7 H 2.566666 0.000000 8 H 2.499218 1.731485 0.000000 9 H 4.205481 2.878537 2.355542 0.000000 10 H 4.179903 2.249674 2.882078 1.730918 0.000000 11 H 2.445673 3.770605 4.267475 4.898121 4.433055 12 H 4.225270 4.446160 4.894871 4.265916 3.765573 13 C 3.789687 3.247364 3.326032 2.159164 2.095882 14 H 4.845759 4.186395 4.195730 2.493188 2.570518 15 C 3.686954 4.292452 3.451458 2.965178 3.922154 16 H 4.417618 5.086586 4.446271 3.691413 4.463545 17 C 2.635129 3.921185 2.961189 3.481166 4.302654 18 H 2.590643 4.469854 3.702771 4.472969 5.090131 19 C 4.454255 4.505981 3.328631 2.428441 3.914331 20 C 2.964223 3.908962 2.425001 3.388235 4.538142 21 O 4.024126 4.187974 2.636176 2.685399 4.215982 22 O 5.562524 5.257430 4.178684 2.675104 4.216109 23 O 3.054695 4.224238 2.704137 4.254311 5.302990 11 12 13 14 15 11 H 0.000000 12 H 2.450072 0.000000 13 C 3.343484 2.121702 0.000000 14 H 4.225837 2.446312 1.073963 0.000000 15 C 3.773728 3.297744 2.263605 2.641730 0.000000 16 H 3.928804 2.985604 2.505747 2.582297 1.063348 17 C 3.288234 3.765179 2.978812 3.693201 1.373535 18 H 2.969126 3.903020 3.669775 4.410928 2.181299 19 C 5.046555 4.466055 2.845237 2.993172 1.481882 20 C 4.447035 5.046651 3.791161 4.481740 2.310950 21 O 5.282448 5.295568 3.632544 4.062691 2.309248 22 O 6.001427 5.016067 3.314822 3.083941 2.436124 23 O 4.989167 5.997822 4.825221 5.593791 3.476219 16 17 18 19 20 16 H 0.000000 17 C 2.181254 0.000000 18 H 2.640858 1.063302 0.000000 19 C 2.211656 2.310207 3.307049 0.000000 20 C 3.305858 1.481190 2.210166 2.288868 0.000000 21 O 3.279344 2.307925 3.278834 1.395893 1.395154 22 O 2.814985 3.475787 4.444078 1.190879 3.415535 23 O 4.441569 2.435245 2.811472 3.415818 1.190961 21 22 23 21 O 0.000000 22 O 2.266713 0.000000 23 O 2.266612 4.477567 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 0.959426 -0.796084 -1.431016 2 6 0 0.927056 0.762644 -1.452050 3 6 0 1.351147 1.372402 -0.126931 4 6 0 2.286755 0.734378 0.644261 5 6 0 2.308330 -0.662797 0.666253 6 1 0 1.205613 2.431904 -0.028038 7 1 0 1.645129 1.113074 -2.185649 8 1 0 -0.035009 1.135570 -1.767711 9 1 0 0.017080 -1.219270 -1.743378 10 1 0 1.697537 -1.135704 -2.149777 11 1 0 2.832944 1.280819 1.389042 12 1 0 2.868835 -1.168666 1.428841 13 6 0 1.395826 -1.352545 -0.087092 14 1 0 1.283209 -2.412723 0.042280 15 6 0 -0.380571 -0.682616 1.145594 16 1 0 -0.068285 -1.309204 1.945952 17 6 0 -0.392177 0.690849 1.138023 18 1 0 -0.086135 1.331542 1.929517 19 6 0 -1.427056 -1.153313 0.207890 20 6 0 -1.450146 1.135430 0.201556 21 8 0 -1.967781 -0.015485 -0.393343 22 8 0 -1.794573 -2.252002 -0.067801 23 8 0 -1.841704 2.225309 -0.076357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023270 0.9002254 0.6862672 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1839082436 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005577 -0.000086 -0.007131 Ang= 1.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603586037 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0019 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 -0.000111037 -0.000124344 -0.000128185 2 6 -0.000375837 0.000038906 0.000090765 3 6 0.000079532 0.000196847 -0.000015546 4 6 0.000056935 0.000061442 -0.000010424 5 6 -0.000049571 0.000084673 0.000027103 6 1 0.000023933 -0.000102346 -0.000032688 7 1 -0.000022609 -0.000054947 0.000030281 8 1 0.000144148 0.000008605 0.000029746 9 1 0.000101102 0.000050800 -0.000087154 10 1 0.000043527 0.000072925 0.000012094 11 1 -0.000006203 0.000015282 -0.000050020 12 1 0.000049006 0.000007759 0.000022248 13 6 0.000060150 -0.000200309 0.000036289 14 1 -0.000074333 0.000001189 -0.000039549 15 6 -0.000010963 0.000095544 -0.000515843 16 1 0.000075122 -0.000078753 0.000056583 17 6 -0.000147266 -0.000180423 0.000500664 18 1 0.000011505 0.000019507 0.000013824 19 6 0.000390679 0.000436297 -0.000214031 20 6 -0.000044286 -0.000018445 0.000149625 21 8 -0.000079429 0.000020140 0.000224929 22 8 -0.000268873 -0.000338989 0.000307809 23 8 0.000154766 -0.000011360 -0.000408521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515843 RMS 0.000166885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529491 RMS 0.000086374 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29230 0.00019 0.00217 0.00882 0.01322 Eigenvalues --- 0.01820 0.02210 0.02449 0.02877 0.03142 Eigenvalues --- 0.03403 0.03961 0.04303 0.04591 0.04793 Eigenvalues --- 0.05131 0.05493 0.05579 0.06923 0.06948 Eigenvalues --- 0.07231 0.07643 0.08447 0.09827 0.10408 Eigenvalues --- 0.10824 0.11246 0.12022 0.12175 0.12792 Eigenvalues --- 0.14471 0.15899 0.17596 0.18931 0.19990 Eigenvalues --- 0.20475 0.22314 0.22932 0.24270 0.25843 Eigenvalues --- 0.27482 0.29041 0.31516 0.33768 0.34969 Eigenvalues --- 0.35108 0.37731 0.39614 0.40204 0.40593 Eigenvalues --- 0.40628 0.40687 0.40741 0.40878 0.41048 Eigenvalues --- 0.42175 0.44042 0.46340 0.54475 0.62897 Eigenvalues --- 0.66476 0.73416 0.82659 Eigenvectors required to have negative eigenvalues: D45 D59 R15 D64 R19 1 -0.30628 -0.24249 0.19581 0.19501 -0.19378 D31 R8 D50 A44 A23 1 0.18639 -0.18527 0.17987 0.17634 0.17563 RFO step: Lambda0=7.865064156D-11 Lambda=-2.13000151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02328007 RMS(Int)= 0.00036256 Iteration 2 RMS(Cart)= 0.00048587 RMS(Int)= 0.00011754 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00011754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94647 -0.00012 0.00000 -0.00309 -0.00317 2.94330 R2 2.03939 -0.00011 0.00000 -0.00205 -0.00193 2.03746 R3 2.04995 0.00001 0.00000 0.00001 0.00001 2.04996 R4 2.86979 -0.00002 0.00000 0.00183 0.00184 2.87163 R5 2.87064 0.00005 0.00000 -0.00088 -0.00091 2.86973 R6 2.04981 -0.00001 0.00000 0.00009 0.00009 2.04990 R7 2.03905 -0.00008 0.00000 0.00037 0.00020 2.03925 R8 2.58911 0.00000 0.00000 -0.00213 -0.00215 2.58697 R9 2.02959 -0.00001 0.00000 0.00000 0.00000 2.02959 R10 2.64092 0.00012 0.00000 0.00035 0.00037 2.64129 R11 2.02793 0.00002 0.00000 -0.00001 -0.00001 2.02792 R12 2.02792 0.00001 0.00000 0.00013 0.00013 2.02806 R13 2.58827 0.00020 0.00000 0.00113 0.00117 2.58944 R14 5.11008 0.00000 0.00000 -0.10813 -0.10807 5.00201 R15 6.40284 -0.00022 0.00000 -0.12383 -0.12360 6.27924 R16 8.03948 0.00006 0.00000 -0.16530 -0.16554 7.87395 R17 2.02950 0.00000 0.00000 0.00009 0.00009 2.02958 R18 2.00944 -0.00003 0.00000 0.00017 0.00017 2.00960 R19 2.59561 -0.00039 0.00000 -0.00342 -0.00343 2.59217 R20 2.80035 -0.00016 0.00000 0.00013 0.00010 2.80046 R21 2.00935 0.00002 0.00000 -0.00007 -0.00007 2.00928 R22 2.79904 0.00011 0.00000 -0.00254 -0.00252 2.79652 R23 2.63786 -0.00005 0.00000 -0.00236 -0.00237 2.63549 R24 2.25043 0.00053 0.00000 0.00106 0.00106 2.25149 R25 2.63646 0.00011 0.00000 0.00116 0.00118 2.63764 R26 2.25059 0.00037 0.00000 0.00223 0.00243 2.25302 A1 1.94978 0.00004 0.00000 -0.00249 -0.00266 1.94712 A2 1.89459 -0.00002 0.00000 0.00006 0.00026 1.89485 A3 1.96515 -0.00004 0.00000 0.00087 0.00073 1.96589 A4 1.85417 0.00001 0.00000 0.00070 0.00067 1.85484 A5 1.94269 0.00000 0.00000 0.00315 0.00336 1.94605 A6 1.85054 0.00001 0.00000 -0.00237 -0.00243 1.84811 A7 1.96461 0.00013 0.00000 0.00038 0.00046 1.96507 A8 1.89478 -0.00008 0.00000 0.00076 0.00086 1.89563 A9 1.94762 0.00000 0.00000 0.00299 0.00264 1.95026 A10 1.84987 -0.00003 0.00000 0.00130 0.00123 1.85110 A11 1.94484 -0.00003 0.00000 -0.00480 -0.00472 1.94012 A12 1.85536 -0.00001 0.00000 -0.00063 -0.00045 1.85491 A13 2.08831 -0.00002 0.00000 0.00092 0.00088 2.08919 A14 2.02469 -0.00008 0.00000 -0.00255 -0.00256 2.02213 A15 2.09450 0.00010 0.00000 0.00240 0.00245 2.09695 A16 2.07712 -0.00005 0.00000 -0.00011 -0.00018 2.07693 A17 2.09565 -0.00003 0.00000 0.00037 0.00040 2.09605 A18 2.08323 0.00008 0.00000 0.00053 0.00055 2.08378 A19 2.08349 -0.00002 0.00000 -0.00089 -0.00090 2.08259 A20 2.07662 0.00002 0.00000 0.00038 0.00037 2.07699 A21 2.09607 0.00001 0.00000 -0.00069 -0.00068 2.09538 A22 2.15557 -0.00004 0.00000 0.02210 0.02189 2.17745 A23 1.51022 -0.00008 0.00000 0.01827 0.01814 1.52836 A24 1.52138 -0.00006 0.00000 0.02198 0.02190 1.54328 A25 2.08711 -0.00001 0.00000 -0.00031 -0.00030 2.08680 A26 2.02438 0.00000 0.00000 -0.00118 -0.00121 2.02317 A27 2.09524 0.00001 0.00000 0.00017 0.00018 2.09542 A28 2.20913 0.00002 0.00000 -0.00203 -0.00201 2.20712 A29 2.09036 -0.00008 0.00000 -0.00039 -0.00037 2.08999 A30 1.88406 0.00010 0.00000 0.00145 0.00142 1.88548 A31 2.20929 -0.00003 0.00000 0.00280 0.00279 2.21208 A32 1.88563 0.00007 0.00000 -0.00010 -0.00012 1.88551 A33 2.08903 -0.00002 0.00000 0.00279 0.00275 2.09178 A34 1.86209 -0.00002 0.00000 -0.00151 -0.00153 1.86055 A35 2.28825 0.00001 0.00000 -0.00086 -0.00085 2.28741 A36 2.13266 0.00001 0.00000 0.00235 0.00236 2.13502 A37 1.41519 -0.00007 0.00000 0.02376 0.02384 1.43904 A38 0.85343 -0.00006 0.00000 0.00151 0.00178 0.85521 A39 1.86188 -0.00016 0.00000 0.00031 0.00024 1.86212 A40 2.28769 0.00010 0.00000 0.00223 0.00214 2.28983 A41 2.13345 0.00006 0.00000 -0.00265 -0.00250 2.13095 A42 1.92308 0.00001 0.00000 0.00020 0.00022 1.92330 A43 0.52905 -0.00004 0.00000 0.01878 0.01889 0.54793 A44 1.11242 -0.00007 0.00000 0.03035 0.02995 1.14237 D1 2.20984 0.00004 0.00000 -0.00832 -0.00829 2.20155 D2 -2.03106 0.00003 0.00000 -0.00601 -0.00595 -2.03701 D3 0.00804 -0.00002 0.00000 -0.00459 -0.00445 0.00360 D4 -2.03456 0.00006 0.00000 -0.00887 -0.00884 -2.04340 D5 0.00772 0.00005 0.00000 -0.00655 -0.00650 0.00122 D6 2.04683 0.00000 0.00000 -0.00513 -0.00500 2.04183 D7 0.00875 0.00003 0.00000 -0.01124 -0.01125 -0.00250 D8 2.05103 0.00003 0.00000 -0.00893 -0.00891 2.04212 D9 -2.19305 -0.00003 0.00000 -0.00751 -0.00740 -2.20045 D10 -0.75776 -0.00002 0.00000 -0.00440 -0.00417 -0.76193 D11 -0.54198 0.00001 0.00000 0.00613 0.00653 -0.53545 D12 -2.82086 -0.00003 0.00000 -0.00355 -0.00345 -2.82431 D13 -2.60508 0.00001 0.00000 0.00699 0.00725 -2.59783 D14 1.45559 -0.00005 0.00000 -0.00272 -0.00263 1.45295 D15 1.67136 -0.00001 0.00000 0.00782 0.00807 1.67943 D16 -0.57938 0.00001 0.00000 0.00940 0.00933 -0.57005 D17 2.97178 -0.00002 0.00000 0.01273 0.01267 2.98444 D18 -2.78428 -0.00001 0.00000 0.00953 0.00961 -2.77467 D19 0.76687 -0.00004 0.00000 0.01286 0.01295 0.77982 D20 1.48992 -0.00002 0.00000 0.00846 0.00851 1.49843 D21 -1.24211 -0.00005 0.00000 0.01180 0.01185 -1.23026 D22 0.56655 -0.00002 0.00000 0.00592 0.00602 0.57257 D23 -2.98282 -0.00001 0.00000 0.00843 0.00855 -2.97428 D24 -1.50225 0.00001 0.00000 0.00397 0.00394 -1.49831 D25 1.23156 0.00003 0.00000 0.00648 0.00647 1.23803 D26 2.76985 0.00005 0.00000 0.00638 0.00614 2.77599 D27 -0.77953 0.00007 0.00000 0.00889 0.00867 -0.77086 D28 1.83862 0.00009 0.00000 -0.03736 -0.03749 1.80113 D29 -0.37399 -0.00006 0.00000 -0.03644 -0.03647 -0.41046 D30 -2.38169 -0.00001 0.00000 -0.03520 -0.03529 -2.41698 D31 -0.60944 0.00005 0.00000 0.00507 0.00500 -0.60444 D32 2.78209 0.00002 0.00000 0.00144 0.00144 2.78352 D33 2.95635 0.00008 0.00000 0.00363 0.00355 2.95990 D34 0.06469 0.00005 0.00000 0.00001 -0.00001 0.06467 D35 -2.89101 -0.00002 0.00000 -0.00349 -0.00342 -2.89443 D36 0.00335 0.00003 0.00000 -0.00895 -0.00893 -0.00558 D37 0.00245 -0.00001 0.00000 0.00009 0.00009 0.00254 D38 2.89681 0.00004 0.00000 -0.00538 -0.00541 2.89140 D39 0.60918 -0.00003 0.00000 0.00107 0.00115 0.61034 D40 -2.95872 0.00000 0.00000 -0.00272 -0.00266 -2.96138 D41 -2.78146 0.00001 0.00000 -0.00447 -0.00442 -2.78589 D42 -0.06619 0.00004 0.00000 -0.00826 -0.00824 -0.07442 D43 -1.38384 -0.00001 0.00000 0.01169 0.01218 -1.37166 D44 -0.95252 0.00004 0.00000 0.04076 0.04090 -0.91162 D45 -0.78384 0.00003 0.00000 0.01070 0.01065 -0.77319 D46 -2.90427 0.00015 0.00000 0.03790 0.03771 -2.86655 D47 0.96514 0.00002 0.00000 -0.02527 -0.02502 0.94012 D48 0.00567 -0.00001 0.00000 -0.00097 -0.00096 0.00471 D49 -2.66351 -0.00005 0.00000 -0.01380 -0.01380 -2.67730 D50 2.67428 0.00005 0.00000 -0.00304 -0.00302 2.67126 D51 0.00510 0.00002 0.00000 -0.01587 -0.01586 -0.01076 D52 2.77320 0.00006 0.00000 0.00942 0.00942 2.78262 D53 -0.38893 0.00008 0.00000 0.00828 0.00828 -0.38064 D54 0.06667 -0.00002 0.00000 0.01190 0.01189 0.07856 D55 -3.09546 0.00000 0.00000 0.01076 0.01075 -3.08471 D56 -0.81037 0.00003 0.00000 -0.00198 -0.00192 -0.81230 D57 -0.07512 0.00000 0.00000 0.01437 0.01435 -0.06077 D58 3.08583 0.00007 0.00000 0.02062 0.02066 3.10649 D59 2.76535 0.00000 0.00000 -0.01385 -0.01381 2.75155 D60 -2.78258 -0.00003 0.00000 0.00250 0.00247 -2.78012 D61 0.37837 0.00004 0.00000 0.00876 0.00878 0.38715 D62 -0.11649 0.00002 0.00000 -0.00260 -0.00260 -0.11909 D63 3.04338 0.00001 0.00000 -0.00154 -0.00154 3.04184 D64 1.19412 0.00000 0.00000 0.03113 0.03120 1.22533 D65 0.11951 -0.00002 0.00000 -0.00671 -0.00670 0.11281 D66 -3.03934 -0.00008 0.00000 -0.01222 -0.01224 -3.05159 D67 1.70135 -0.00005 0.00000 -0.02315 -0.02320 1.67815 D68 -1.41832 0.00002 0.00000 -0.01611 -0.01610 -1.43441 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.106745 0.001800 NO RMS Displacement 0.023085 0.001200 NO Predicted change in Energy=-1.050623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236298 -1.424091 0.724009 2 6 0 -2.671971 -0.859854 -0.613548 3 6 0 -2.856799 0.642378 -0.737117 4 6 0 -2.809975 1.426083 0.384345 5 6 0 -3.311638 0.919423 1.586518 6 1 0 -2.634534 1.064111 -1.699533 7 1 0 -1.601495 -1.033553 -0.638321 8 1 0 -3.081782 -1.374428 -1.468988 9 1 0 -3.932003 -2.229637 0.552073 10 1 0 -2.415940 -1.847317 1.293807 11 1 0 -2.609350 2.476798 0.298561 12 1 0 -3.490903 1.589688 2.405277 13 6 0 -3.841423 -0.344149 1.605339 14 1 0 -4.378846 -0.689346 2.468771 15 6 0 -5.610076 0.204184 0.314038 16 1 0 -6.030995 0.780093 1.102741 17 6 0 -5.121580 0.683881 -0.874604 18 1 0 -5.086545 1.700547 -1.183946 19 6 0 -6.070350 -1.186978 0.092777 20 6 0 -5.241156 -0.390003 -1.885765 21 8 0 -5.734335 -1.513716 -1.220753 22 8 0 -6.605145 -1.960101 0.824763 23 8 0 -4.973990 -0.407970 -3.047551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557526 0.000000 3 C 2.559141 1.518596 0.000000 4 C 2.901830 2.498068 1.368964 0.000000 5 C 2.498330 2.900911 2.383885 1.397709 0.000000 6 H 3.525171 2.209617 1.074014 2.122345 3.358204 7 H 2.163573 1.084760 2.096258 2.925078 3.418861 8 H 2.198996 1.079125 2.157258 3.369212 3.827623 9 H 1.078180 2.196055 3.326642 3.827711 3.372166 10 H 1.084793 2.163015 3.243083 3.420166 2.922807 11 H 3.973790 3.459640 2.121074 1.073131 2.139499 12 H 3.460397 3.972935 3.342772 2.138831 1.073201 13 C 1.519603 2.560670 2.725770 2.385044 1.370270 14 H 2.211211 3.527489 3.790492 3.358754 2.122602 15 C 2.907607 3.259609 2.979509 3.055904 2.722791 16 H 3.579412 4.113164 3.671452 3.362792 2.765566 17 C 3.248600 2.907208 2.269330 2.734838 3.064065 18 H 4.102081 3.565274 2.508216 2.778064 3.381704 19 C 2.913164 3.486385 3.789746 4.188454 3.778713 20 C 3.449596 2.905169 2.840839 3.789751 4.182628 21 O 3.167068 3.189718 3.628065 4.446419 4.435131 22 O 3.412709 4.330027 4.823117 5.105245 4.440621 23 O 4.275130 3.380512 3.305123 4.452485 5.099017 6 7 8 9 10 6 H 0.000000 7 H 2.567789 0.000000 8 H 2.489911 1.731316 0.000000 9 H 4.195466 2.877312 2.353497 0.000000 10 H 4.181421 2.249144 2.880973 1.730544 0.000000 11 H 2.447182 3.770422 4.263727 4.895325 4.441384 12 H 4.225999 4.440129 4.895232 4.268042 3.768808 13 C 3.789718 3.244467 3.330168 2.161629 2.094891 14 H 4.846854 4.181648 4.202101 2.499179 2.564066 15 C 3.694292 4.302058 3.473250 2.965818 3.920600 16 H 4.412409 5.093239 4.466946 3.710455 4.473076 17 C 2.647731 3.923827 2.958159 3.455299 4.292955 18 H 2.585196 4.463025 3.681819 4.448941 5.085148 19 C 4.481585 4.530862 3.377245 2.422936 3.902977 20 C 2.990587 3.900950 2.409500 3.322829 4.496141 21 O 4.059949 4.201208 2.667781 2.627519 4.176846 22 O 5.593181 5.294867 4.244807 2.700499 4.216889 23 O 3.075261 4.191595 2.646951 4.166713 5.240489 11 12 13 14 15 11 H 0.000000 12 H 2.449970 0.000000 13 C 3.344162 2.121908 0.000000 14 H 4.226747 2.446727 1.074010 0.000000 15 C 3.764223 3.283870 2.257490 2.637650 0.000000 16 H 3.902969 2.967173 2.512121 2.599016 1.063436 17 C 3.301843 3.773224 2.974184 3.689928 1.371717 18 H 2.989463 3.929490 3.675762 4.422077 2.181088 19 C 5.044217 4.439716 2.822467 2.958745 1.481938 20 C 4.462760 5.039405 3.761537 4.449176 2.308309 21 O 5.291318 5.273727 3.596915 4.016157 2.306990 22 O 5.994108 4.979712 3.295263 3.045322 2.436212 23 O 5.010975 5.993623 4.789172 5.555463 3.475574 16 17 18 19 20 16 H 0.000000 17 C 2.178575 0.000000 18 H 2.639727 1.063263 0.000000 19 C 2.211548 2.310001 3.306916 0.000000 20 C 3.305168 1.479855 2.210623 2.288527 0.000000 21 O 3.278443 2.307535 3.279096 1.394641 1.395778 22 O 2.813464 3.475551 4.443129 1.191440 3.416523 23 O 4.444511 2.436312 2.816298 3.416213 1.192244 21 22 23 21 O 0.000000 22 O 2.267533 0.000000 23 O 2.266713 4.479351 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 0.917063 -0.758209 -1.454249 2 6 0 0.951492 0.798712 -1.427809 3 6 0 1.398882 1.349601 -0.085238 4 6 0 2.309662 0.654279 0.663808 5 6 0 2.283158 -0.742930 0.637450 6 1 0 1.289908 2.410002 0.045836 7 1 0 1.683283 1.141164 -2.151627 8 1 0 0.006592 1.224596 -1.728304 9 1 0 -0.044671 -1.127940 -1.771800 10 1 0 1.634668 -1.107142 -2.189140 11 1 0 2.875157 1.156041 1.425424 12 1 0 2.827190 -1.293059 1.381188 13 6 0 1.342097 -1.375173 -0.132169 14 1 0 1.195691 -2.435173 -0.040171 15 6 0 -0.392157 -0.691436 1.141067 16 1 0 -0.087997 -1.333040 1.932729 17 6 0 -0.380872 0.680179 1.153395 18 1 0 -0.063727 1.306506 1.951933 19 6 0 -1.450047 -1.133005 0.201905 20 6 0 -1.419619 1.155296 0.212524 21 8 0 -1.962962 0.020253 -0.391340 22 8 0 -1.841940 -2.222443 -0.079292 23 8 0 -1.779355 2.256460 -0.069389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017748 0.9035662 0.6882789 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7202149701 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.010006 -0.000759 0.011682 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603563389 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0019 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 0.000185253 0.000253107 0.000520307 2 6 -0.000184068 0.000269386 -0.000558873 3 6 0.000850005 -0.000168143 -0.000141462 4 6 0.000384887 0.000118639 -0.000384918 5 6 -0.000885808 -0.000300493 0.000216999 6 1 -0.000203191 0.000211766 0.000077783 7 1 0.000029624 0.000071380 0.000034318 8 1 0.000458402 -0.000260063 0.000229856 9 1 -0.000335993 -0.000385781 0.000093915 10 1 -0.000002834 -0.000039126 -0.000068608 11 1 -0.000046923 0.000018118 0.000032566 12 1 0.000174204 -0.000115589 0.000119025 13 6 0.001039804 0.000294942 0.000281467 14 1 -0.000292887 0.000113136 -0.000146007 15 6 -0.001256619 0.000010821 0.000314085 16 1 0.000190070 -0.000232935 0.000196993 17 6 0.000351670 0.000443080 -0.000397361 18 1 0.000004744 -0.000017720 0.000107808 19 6 -0.000182217 -0.000087488 0.000703109 20 6 0.000606889 -0.000622264 -0.002257813 21 8 -0.000332195 -0.000251411 -0.000119667 22 8 0.000209604 0.000321898 -0.000534808 23 8 -0.000762419 0.000354740 0.001681285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257813 RMS 0.000507441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429140 RMS 0.000322226 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 46 47 48 49 50 51 52 53 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29758 0.00048 0.00256 0.00848 0.01240 Eigenvalues --- 0.01864 0.02208 0.02468 0.02879 0.03018 Eigenvalues --- 0.03362 0.03908 0.04339 0.04596 0.04764 Eigenvalues --- 0.05131 0.05508 0.05605 0.06850 0.06978 Eigenvalues --- 0.07221 0.07695 0.08528 0.09820 0.10381 Eigenvalues --- 0.10837 0.11325 0.12025 0.12181 0.12759 Eigenvalues --- 0.14466 0.16027 0.17645 0.19070 0.20102 Eigenvalues --- 0.20572 0.22340 0.22956 0.24357 0.25843 Eigenvalues --- 0.27534 0.29119 0.31551 0.33796 0.35011 Eigenvalues --- 0.35186 0.37750 0.39615 0.40205 0.40593 Eigenvalues --- 0.40627 0.40688 0.40740 0.40879 0.41050 Eigenvalues --- 0.42196 0.44089 0.46418 0.54794 0.63026 Eigenvalues --- 0.66505 0.73687 0.83255 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R19 R15 1 0.31122 0.24421 -0.19498 0.19473 -0.19381 R8 D31 D50 A44 A23 1 0.18652 -0.18464 -0.18137 -0.18104 -0.17380 RFO step: Lambda0=9.110823147D-06 Lambda=-6.44103585D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01330763 RMS(Int)= 0.00012323 Iteration 2 RMS(Cart)= 0.00017042 RMS(Int)= 0.00003918 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94330 0.00054 0.00000 0.00229 0.00224 2.94554 R2 2.03746 0.00081 0.00000 0.00159 0.00162 2.03908 R3 2.04996 -0.00002 0.00000 0.00002 0.00002 2.04998 R4 2.87163 -0.00004 0.00000 -0.00154 -0.00154 2.87010 R5 2.86973 0.00000 0.00000 0.00039 0.00038 2.87011 R6 2.04990 0.00002 0.00000 0.00003 0.00003 2.04993 R7 2.03925 0.00021 0.00000 -0.00023 -0.00028 2.03897 R8 2.58697 0.00004 0.00000 0.00200 0.00199 2.58896 R9 2.02959 -0.00003 0.00000 -0.00005 -0.00005 2.02954 R10 2.64129 0.00049 0.00000 -0.00038 -0.00037 2.64092 R11 2.02792 0.00001 0.00000 0.00002 0.00002 2.02795 R12 2.02806 -0.00001 0.00000 -0.00008 -0.00008 2.02798 R13 2.58944 -0.00042 0.00000 -0.00042 -0.00041 2.58903 R14 5.00201 0.00049 0.00000 0.07950 0.07950 5.08152 R15 6.27924 0.00081 0.00000 0.06943 0.06953 6.34877 R16 7.87395 -0.00048 0.00000 0.09736 0.09728 7.97123 R17 2.02958 -0.00001 0.00000 -0.00004 -0.00004 2.02955 R18 2.00960 -0.00006 0.00000 -0.00024 -0.00024 2.00936 R19 2.59217 0.00093 0.00000 0.00264 0.00264 2.59481 R20 2.80046 -0.00018 0.00000 -0.00103 -0.00104 2.79941 R21 2.00928 -0.00005 0.00000 0.00003 0.00003 2.00931 R22 2.79652 0.00044 0.00000 0.00320 0.00321 2.79973 R23 2.63549 0.00008 0.00000 0.00155 0.00155 2.63704 R24 2.25149 -0.00063 0.00000 -0.00027 -0.00027 2.25123 R25 2.63764 0.00023 0.00000 -0.00009 -0.00008 2.63755 R26 2.25302 -0.00143 0.00000 -0.00204 -0.00196 2.25106 A1 1.94712 -0.00022 0.00000 0.00155 0.00146 1.94859 A2 1.89485 0.00006 0.00000 -0.00061 -0.00055 1.89430 A3 1.96589 -0.00006 0.00000 -0.00059 -0.00062 1.96527 A4 1.85484 -0.00013 0.00000 -0.00018 -0.00018 1.85466 A5 1.94605 0.00045 0.00000 -0.00171 -0.00164 1.94441 A6 1.84811 -0.00010 0.00000 0.00159 0.00157 1.84968 A7 1.96507 0.00002 0.00000 -0.00002 0.00000 1.96507 A8 1.89563 0.00013 0.00000 -0.00114 -0.00111 1.89453 A9 1.95026 -0.00017 0.00000 -0.00230 -0.00243 1.94783 A10 1.85110 -0.00028 0.00000 -0.00082 -0.00085 1.85025 A11 1.94012 0.00031 0.00000 0.00432 0.00436 1.94448 A12 1.85491 -0.00003 0.00000 -0.00010 -0.00005 1.85485 A13 2.08919 -0.00007 0.00000 -0.00140 -0.00141 2.08778 A14 2.02213 0.00027 0.00000 0.00216 0.00215 2.02428 A15 2.09695 -0.00016 0.00000 -0.00164 -0.00162 2.09532 A16 2.07693 -0.00002 0.00000 0.00001 -0.00002 2.07692 A17 2.09605 0.00005 0.00000 -0.00027 -0.00026 2.09579 A18 2.08378 -0.00005 0.00000 -0.00012 -0.00011 2.08367 A19 2.08259 0.00004 0.00000 0.00076 0.00075 2.08334 A20 2.07699 0.00006 0.00000 -0.00007 -0.00008 2.07690 A21 2.09538 -0.00007 0.00000 0.00045 0.00045 2.09583 A22 2.17745 0.00022 0.00000 -0.01627 -0.01633 2.16112 A23 1.52836 0.00075 0.00000 -0.00850 -0.00855 1.51981 A24 1.54328 0.00038 0.00000 -0.01043 -0.01048 1.53280 A25 2.08680 0.00010 0.00000 0.00059 0.00058 2.08738 A26 2.02317 0.00004 0.00000 0.00091 0.00090 2.02407 A27 2.09542 -0.00009 0.00000 -0.00021 -0.00020 2.09522 A28 2.20712 0.00024 0.00000 0.00243 0.00244 2.20956 A29 2.08999 -0.00016 0.00000 -0.00078 -0.00077 2.08922 A30 1.88548 -0.00001 0.00000 -0.00052 -0.00053 1.88494 A31 2.21208 -0.00015 0.00000 -0.00244 -0.00245 2.20962 A32 1.88551 -0.00017 0.00000 -0.00022 -0.00024 1.88527 A33 2.09178 0.00023 0.00000 -0.00207 -0.00209 2.08969 A34 1.86055 0.00012 0.00000 0.00133 0.00131 1.86187 A35 2.28741 0.00013 0.00000 0.00063 0.00064 2.28805 A36 2.13502 -0.00025 0.00000 -0.00193 -0.00192 2.13310 A37 1.43904 -0.00012 0.00000 -0.01565 -0.01563 1.42341 A38 0.85521 0.00064 0.00000 -0.00085 -0.00076 0.85445 A39 1.86212 -0.00011 0.00000 -0.00071 -0.00074 1.86139 A40 2.28983 -0.00011 0.00000 -0.00138 -0.00142 2.28841 A41 2.13095 0.00022 0.00000 0.00220 0.00226 2.13321 A42 1.92330 0.00018 0.00000 -0.00004 -0.00003 1.92327 A43 0.54793 0.00017 0.00000 -0.01015 -0.01009 0.53784 A44 1.14237 0.00068 0.00000 -0.01851 -0.01864 1.12373 D1 2.20155 0.00040 0.00000 0.00232 0.00233 2.20388 D2 -2.03701 0.00015 0.00000 0.00055 0.00057 -2.03644 D3 0.00360 0.00010 0.00000 -0.00162 -0.00158 0.00202 D4 -2.04340 0.00014 0.00000 0.00261 0.00261 -2.04079 D5 0.00122 -0.00010 0.00000 0.00085 0.00086 0.00208 D6 2.04183 -0.00016 0.00000 -0.00132 -0.00129 2.04054 D7 -0.00250 0.00002 0.00000 0.00384 0.00383 0.00134 D8 2.04212 -0.00022 0.00000 0.00207 0.00208 2.04420 D9 -2.20045 -0.00028 0.00000 -0.00010 -0.00007 -2.20052 D10 -0.76193 -0.00002 0.00000 0.00174 0.00179 -0.76014 D11 -0.53545 -0.00011 0.00000 -0.00517 -0.00506 -0.54051 D12 -2.82431 0.00011 0.00000 0.00175 0.00177 -2.82254 D13 -2.59783 0.00002 0.00000 -0.00516 -0.00508 -2.60291 D14 1.45295 0.00007 0.00000 0.00082 0.00083 1.45379 D15 1.67943 -0.00002 0.00000 -0.00609 -0.00602 1.67341 D16 -0.57005 0.00000 0.00000 -0.00352 -0.00354 -0.57359 D17 2.98444 -0.00010 0.00000 -0.00670 -0.00673 2.97772 D18 -2.77467 -0.00001 0.00000 -0.00375 -0.00370 -2.77838 D19 0.77982 -0.00012 0.00000 -0.00693 -0.00689 0.77293 D20 1.49843 -0.00003 0.00000 -0.00358 -0.00357 1.49487 D21 -1.23026 -0.00013 0.00000 -0.00677 -0.00675 -1.23701 D22 0.57257 -0.00007 0.00000 -0.00094 -0.00090 0.57166 D23 -2.97428 0.00000 0.00000 -0.00356 -0.00353 -2.97780 D24 -1.49831 -0.00006 0.00000 0.00099 0.00098 -1.49733 D25 1.23803 0.00001 0.00000 -0.00164 -0.00164 1.23639 D26 2.77599 -0.00003 0.00000 -0.00058 -0.00066 2.77533 D27 -0.77086 0.00004 0.00000 -0.00321 -0.00328 -0.77414 D28 1.80113 -0.00041 0.00000 0.01953 0.01948 1.82060 D29 -0.41046 -0.00056 0.00000 0.01796 0.01794 -0.39251 D30 -2.41698 -0.00037 0.00000 0.01683 0.01678 -2.40020 D31 -0.60444 -0.00003 0.00000 -0.00437 -0.00439 -0.60883 D32 2.78352 0.00009 0.00000 -0.00261 -0.00261 2.78091 D33 2.95990 -0.00020 0.00000 -0.00251 -0.00254 2.95735 D34 0.06467 -0.00009 0.00000 -0.00075 -0.00076 0.06391 D35 -2.89443 -0.00001 0.00000 0.00088 0.00090 -2.89353 D36 -0.00558 0.00013 0.00000 0.00592 0.00593 0.00035 D37 0.00254 -0.00010 0.00000 -0.00089 -0.00089 0.00165 D38 2.89140 0.00003 0.00000 0.00415 0.00414 2.89553 D39 0.61034 -0.00007 0.00000 -0.00143 -0.00140 0.60894 D40 -2.96138 0.00007 0.00000 0.00216 0.00218 -2.95920 D41 -2.78589 0.00008 0.00000 0.00369 0.00371 -2.78218 D42 -0.07442 0.00022 0.00000 0.00729 0.00729 -0.06713 D43 -1.37166 -0.00019 0.00000 -0.00466 -0.00451 -1.37617 D44 -0.91162 -0.00103 0.00000 -0.02146 -0.02142 -0.93304 D45 -0.77319 -0.00116 0.00000 -0.00423 -0.00424 -0.77743 D46 -2.86655 -0.00071 0.00000 -0.02063 -0.02070 -2.88726 D47 0.94012 -0.00024 0.00000 0.01442 0.01448 0.95460 D48 0.00471 -0.00017 0.00000 -0.00241 -0.00240 0.00231 D49 -2.67730 -0.00004 0.00000 0.00888 0.00888 -2.66843 D50 2.67126 -0.00008 0.00000 -0.00029 -0.00027 2.67099 D51 -0.01076 0.00006 0.00000 0.01100 0.01101 0.00025 D52 2.78262 0.00010 0.00000 -0.00478 -0.00478 2.77784 D53 -0.38064 0.00019 0.00000 -0.00298 -0.00298 -0.38362 D54 0.07856 -0.00012 0.00000 -0.00776 -0.00776 0.07079 D55 -3.08471 -0.00002 0.00000 -0.00596 -0.00596 -3.09067 D56 -0.81230 -0.00070 0.00000 -0.00068 -0.00065 -0.81294 D57 -0.06077 0.00003 0.00000 -0.01040 -0.01040 -0.07118 D58 3.10649 -0.00032 0.00000 -0.01560 -0.01559 3.09090 D59 2.75155 -0.00047 0.00000 0.00985 0.00988 2.76142 D60 -2.78012 0.00026 0.00000 0.00013 0.00012 -2.78000 D61 0.38715 -0.00009 0.00000 -0.00506 -0.00507 0.38208 D62 -0.11909 0.00011 0.00000 0.00099 0.00099 -0.11810 D63 3.04184 0.00003 0.00000 -0.00065 -0.00065 3.04119 D64 1.22533 0.00033 0.00000 -0.01838 -0.01836 1.20697 D65 0.11281 -0.00010 0.00000 0.00541 0.00541 0.11822 D66 -3.05159 0.00021 0.00000 0.00996 0.00997 -3.04161 D67 1.67815 0.00015 0.00000 0.01223 0.01221 1.69037 D68 -1.43441 -0.00025 0.00000 0.00640 0.00639 -1.42803 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.062722 0.001800 NO RMS Displacement 0.013383 0.001200 NO Predicted change in Energy=-2.845417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233693 -1.422919 0.737274 2 6 0 -2.675676 -0.866743 -0.607665 3 6 0 -2.860514 0.634988 -0.739506 4 6 0 -2.808210 1.424463 0.378951 5 6 0 -3.309544 0.925702 1.584332 6 1 0 -2.640394 1.053279 -1.703888 7 1 0 -1.605178 -1.040007 -0.635087 8 1 0 -3.088577 -1.390386 -1.455901 9 1 0 -3.929637 -2.231491 0.575438 10 1 0 -2.409759 -1.840491 1.306101 11 1 0 -2.605009 2.474202 0.287320 12 1 0 -3.485474 1.600091 2.400369 13 6 0 -3.838003 -0.338036 1.611667 14 1 0 -4.376962 -0.676952 2.476603 15 6 0 -5.609575 0.195207 0.313625 16 1 0 -6.033117 0.761212 1.107901 17 6 0 -5.118287 0.686759 -0.870626 18 1 0 -5.086372 1.706793 -1.169088 19 6 0 -6.065037 -1.194681 0.078527 20 6 0 -5.246323 -0.375100 -1.895842 21 8 0 -5.733630 -1.506994 -1.240540 22 8 0 -6.595146 -1.978073 0.802732 23 8 0 -4.993013 -0.374779 -3.059804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558710 0.000000 3 C 2.560297 1.518796 0.000000 4 C 2.901209 2.498119 1.370019 0.000000 5 C 2.497855 2.901637 2.384611 1.397513 0.000000 6 H 3.527439 2.211206 1.073989 2.122300 3.358039 7 H 2.163806 1.084776 2.095801 2.923897 3.419751 8 H 2.198211 1.078978 2.160410 3.371745 3.828330 9 H 1.079035 2.198792 3.329985 3.829125 3.371980 10 H 1.084804 2.163655 3.242790 3.417352 2.922131 11 H 3.973066 3.459465 2.121877 1.073144 2.139267 12 H 3.459461 3.973577 3.343773 2.139080 1.073159 13 C 1.518790 2.560463 2.725853 2.384631 1.370055 14 H 2.211062 3.527478 3.790008 3.358135 2.122270 15 C 2.905620 3.253349 2.976547 3.059899 2.727355 16 H 3.569953 4.106800 3.673452 3.372134 2.769818 17 C 3.253886 2.906693 2.262169 2.728022 3.058670 18 H 4.106304 3.570677 2.507538 2.768782 3.368760 19 C 2.915913 3.473639 3.779660 4.190118 3.788960 20 C 3.475903 2.917077 2.837159 3.789129 4.189846 21 O 3.188808 3.187716 3.618551 4.446827 4.446808 22 O 3.407616 4.311209 4.811866 5.108593 4.453986 23 O 4.314117 3.409555 3.309224 4.453726 5.108163 6 7 8 9 10 6 H 0.000000 7 H 2.568240 0.000000 8 H 2.496770 1.731177 0.000000 9 H 4.200855 2.878908 2.353970 0.000000 10 H 4.181762 2.248630 2.879591 1.731121 0.000000 11 H 2.446463 3.768310 4.267048 4.897059 4.437636 12 H 4.225883 4.440679 4.896050 4.267163 3.767253 13 C 3.789845 3.244406 3.328521 2.160402 2.095381 14 H 4.846222 4.182966 4.199227 2.496221 2.567836 15 C 3.690892 4.296627 3.464211 2.963039 3.920192 16 H 4.416109 5.088127 4.457888 3.696541 4.465072 17 C 2.639813 3.921624 2.962567 3.467012 4.296657 18 H 2.587643 4.466406 3.696750 4.459987 5.086654 19 C 4.467494 4.519238 3.354412 2.425248 3.909612 20 C 2.977914 3.910185 2.424917 3.359624 4.521716 21 O 4.042003 4.198662 2.656366 2.660275 4.200562 22 O 5.577840 5.277032 4.212223 2.687159 4.217793 23 O 3.068008 4.218911 2.689022 4.218191 5.280402 11 12 13 14 15 11 H 0.000000 12 H 2.450360 0.000000 13 C 3.344077 2.121949 0.000000 14 H 4.226411 2.446526 1.073990 0.000000 15 C 3.771197 3.292417 2.260029 2.637891 0.000000 16 H 3.919134 2.977361 2.506123 2.585442 1.063308 17 C 3.294292 3.768244 2.975082 3.689608 1.373112 18 H 2.977785 3.913475 3.670470 4.413226 2.181071 19 C 5.047384 4.455990 2.836202 2.977987 1.481386 20 C 4.456597 5.045731 3.779862 4.468241 2.310616 21 O 5.288908 5.288138 3.618694 4.043101 2.308312 22 O 6.000799 5.002576 3.308464 3.068403 2.435923 23 O 5.002249 5.998857 4.812281 5.578766 3.476357 16 17 18 19 20 16 H 0.000000 17 C 2.181060 0.000000 18 H 2.641046 1.063281 0.000000 19 C 2.210463 2.310204 3.306490 0.000000 20 C 3.306466 1.481555 2.210889 2.289135 0.000000 21 O 3.278662 2.308253 3.279096 1.395460 1.395734 22 O 2.812950 3.475999 4.443277 1.191299 3.416307 23 O 4.443204 2.436198 2.813622 3.416226 1.191207 21 22 23 21 O 0.000000 22 O 2.266956 0.000000 23 O 2.267189 4.478456 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 0.942035 -0.780654 -1.440585 2 6 0 0.940799 0.778054 -1.442267 3 6 0 1.372814 1.363269 -0.108990 4 6 0 2.297771 0.700184 0.653720 5 6 0 2.297826 -0.697328 0.655641 6 1 0 1.243356 2.423466 0.003592 7 1 0 1.667590 1.122920 -2.169990 8 1 0 -0.012556 1.174200 -1.755920 9 1 0 -0.009820 -1.179769 -1.755223 10 1 0 1.670958 -1.125704 -2.166127 11 1 0 2.852722 1.227812 1.405568 12 1 0 2.851682 -1.222544 1.410003 13 6 0 1.373155 -1.362582 -0.105587 14 1 0 1.245000 -2.422753 0.008731 15 6 0 -0.385757 -0.686560 1.142193 16 1 0 -0.076846 -1.320467 1.938031 17 6 0 -0.386115 0.686552 1.142262 18 1 0 -0.075719 1.320579 1.937392 19 6 0 -1.437554 -1.144543 0.204921 20 6 0 -1.438392 1.144592 0.205288 21 8 0 -1.966952 -0.000240 -0.393090 22 8 0 -1.816848 -2.239335 -0.072133 23 8 0 -1.818182 2.239121 -0.071730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022049 0.9007675 0.6864951 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2589119489 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005776 0.000580 -0.006622 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590395 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0019 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 0.000042004 -0.000048901 0.000052997 2 6 -0.000150933 -0.000061393 -0.000027426 3 6 0.000022155 0.000026631 0.000076728 4 6 0.000087194 -0.000022576 -0.000126790 5 6 -0.000070211 -0.000055275 0.000079235 6 1 -0.000038339 -0.000002585 -0.000003652 7 1 -0.000012470 0.000015352 0.000008243 8 1 0.000106597 0.000038678 -0.000064384 9 1 0.000045854 0.000014388 0.000051145 10 1 -0.000010166 -0.000006684 -0.000018785 11 1 -0.000057248 0.000011240 -0.000008703 12 1 0.000045573 -0.000029769 0.000028362 13 6 0.000105719 0.000053109 0.000063101 14 1 -0.000079551 0.000021885 -0.000044260 15 6 -0.000042819 0.000058100 -0.000072001 16 1 0.000043311 0.000031169 0.000020657 17 6 -0.000032615 -0.000027285 -0.000123440 18 1 -0.000007574 0.000014690 -0.000000270 19 6 -0.000139003 -0.000231090 0.000106562 20 6 0.000078809 -0.000007191 0.000098655 21 8 -0.000011558 0.000054159 -0.000087943 22 8 0.000126420 0.000160410 -0.000140582 23 8 -0.000051149 -0.000007065 0.000132550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231090 RMS 0.000072407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247202 RMS 0.000041552 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.29536 0.00000 0.00399 0.00874 0.01346 Eigenvalues --- 0.01888 0.02185 0.02470 0.02836 0.02940 Eigenvalues --- 0.03353 0.03867 0.04330 0.04593 0.04760 Eigenvalues --- 0.05120 0.05493 0.05603 0.06759 0.06960 Eigenvalues --- 0.07208 0.07661 0.08551 0.09825 0.10395 Eigenvalues --- 0.10817 0.11288 0.12038 0.12178 0.12728 Eigenvalues --- 0.14414 0.16000 0.17609 0.19055 0.20053 Eigenvalues --- 0.20588 0.22348 0.22962 0.24341 0.25843 Eigenvalues --- 0.27521 0.29071 0.31542 0.33803 0.35008 Eigenvalues --- 0.35189 0.37746 0.39617 0.40204 0.40592 Eigenvalues --- 0.40626 0.40687 0.40740 0.40878 0.41049 Eigenvalues --- 0.42179 0.44112 0.46491 0.54768 0.62988 Eigenvalues --- 0.66509 0.73570 0.83082 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.31049 -0.24598 -0.19709 0.19595 0.19252 R8 D31 D50 A44 A23 1 -0.18768 0.18646 0.18079 0.17952 0.17201 RFO step: Lambda0=2.942648650D-08 Lambda=-3.89573083D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03046934 RMS(Int)= 0.00115950 Iteration 2 RMS(Cart)= 0.00153690 RMS(Int)= 0.00022025 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00022025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94554 0.00001 0.00000 -0.00173 -0.00157 2.94396 R2 2.03908 -0.00005 0.00000 -0.00049 -0.00016 2.03892 R3 2.04998 -0.00001 0.00000 0.00002 0.00002 2.05000 R4 2.87010 0.00002 0.00000 -0.00123 -0.00116 2.86893 R5 2.87011 0.00000 0.00000 0.00185 0.00179 2.87190 R6 2.04993 -0.00001 0.00000 -0.00034 -0.00034 2.04959 R7 2.03897 -0.00002 0.00000 -0.00093 -0.00112 2.03785 R8 2.58896 -0.00005 0.00000 0.00016 0.00009 2.58905 R9 2.02954 -0.00001 0.00000 0.00008 0.00008 2.02962 R10 2.64092 0.00008 0.00000 0.00130 0.00129 2.64221 R11 2.02795 0.00000 0.00000 0.00002 0.00002 2.02797 R12 2.02798 0.00000 0.00000 -0.00003 -0.00003 2.02795 R13 2.58903 -0.00008 0.00000 0.00075 0.00082 2.58985 R14 5.08152 -0.00002 0.00000 0.06957 0.07007 5.15158 R15 6.34877 0.00012 0.00000 0.17869 0.17875 6.52752 R16 7.97123 -0.00001 0.00000 0.21668 0.21620 8.18742 R17 2.02955 0.00000 0.00000 -0.00018 -0.00018 2.02937 R18 2.00936 0.00001 0.00000 0.00008 0.00008 2.00944 R19 2.59481 -0.00006 0.00000 -0.00203 -0.00204 2.59276 R20 2.79941 0.00008 0.00000 0.00156 0.00153 2.80094 R21 2.00931 0.00001 0.00000 0.00040 0.00040 2.00971 R22 2.79973 -0.00014 0.00000 -0.00400 -0.00398 2.79575 R23 2.63704 -0.00001 0.00000 0.00006 0.00005 2.63709 R24 2.25123 -0.00025 0.00000 -0.00001 -0.00001 2.25122 R25 2.63755 -0.00009 0.00000 -0.00093 -0.00091 2.63665 R26 2.25106 -0.00012 0.00000 0.00200 0.00212 2.25317 A1 1.94859 -0.00003 0.00000 0.00344 0.00357 1.95215 A2 1.89430 0.00002 0.00000 0.00030 0.00071 1.89500 A3 1.96527 0.00002 0.00000 -0.00248 -0.00301 1.96227 A4 1.85466 0.00000 0.00000 0.00056 0.00032 1.85498 A5 1.94441 0.00000 0.00000 -0.00206 -0.00177 1.94264 A6 1.84968 -0.00002 0.00000 0.00031 0.00028 1.84995 A7 1.96507 -0.00004 0.00000 0.00267 0.00274 1.96781 A8 1.89453 0.00001 0.00000 -0.00145 -0.00138 1.89315 A9 1.94783 0.00004 0.00000 0.00027 0.00010 1.94793 A10 1.85025 0.00000 0.00000 -0.00048 -0.00053 1.84972 A11 1.94448 0.00001 0.00000 -0.00090 -0.00110 1.94338 A12 1.85485 -0.00003 0.00000 -0.00038 -0.00006 1.85479 A13 2.08778 0.00002 0.00000 0.00211 0.00205 2.08983 A14 2.02428 0.00000 0.00000 -0.00605 -0.00605 2.01823 A15 2.09532 -0.00001 0.00000 0.00538 0.00545 2.10077 A16 2.07692 0.00001 0.00000 -0.00104 -0.00119 2.07573 A17 2.09579 0.00000 0.00000 -0.00062 -0.00055 2.09524 A18 2.08367 -0.00002 0.00000 0.00120 0.00126 2.08493 A19 2.08334 0.00003 0.00000 -0.00089 -0.00091 2.08243 A20 2.07690 -0.00003 0.00000 -0.00014 -0.00014 2.07677 A21 2.09583 0.00000 0.00000 0.00115 0.00116 2.09699 A22 2.16112 0.00004 0.00000 -0.00983 -0.01027 2.15086 A23 1.51981 0.00005 0.00000 -0.03613 -0.03622 1.48359 A24 1.53280 0.00004 0.00000 -0.03954 -0.03959 1.49321 A25 2.08738 0.00001 0.00000 -0.00260 -0.00253 2.08486 A26 2.02407 0.00001 0.00000 0.00152 0.00146 2.02553 A27 2.09522 0.00000 0.00000 0.00073 0.00072 2.09593 A28 2.20956 -0.00002 0.00000 -0.00148 -0.00147 2.20809 A29 2.08922 0.00003 0.00000 0.00284 0.00286 2.09207 A30 1.88494 -0.00001 0.00000 -0.00175 -0.00179 1.88315 A31 2.20962 0.00000 0.00000 -0.00119 -0.00119 2.20844 A32 1.88527 -0.00002 0.00000 0.00259 0.00260 1.88787 A33 2.08969 0.00002 0.00000 -0.00144 -0.00145 2.08824 A34 1.86187 -0.00002 0.00000 -0.00003 -0.00006 1.86181 A35 2.28805 0.00000 0.00000 -0.00015 -0.00014 2.28791 A36 2.13310 0.00002 0.00000 0.00018 0.00019 2.13329 A37 1.42341 0.00010 0.00000 -0.02229 -0.02208 1.40133 A38 0.85445 0.00002 0.00000 -0.00568 -0.00532 0.84913 A39 1.86139 0.00010 0.00000 -0.00049 -0.00056 1.86083 A40 2.28841 -0.00009 0.00000 0.00179 0.00173 2.29014 A41 2.13321 -0.00001 0.00000 -0.00128 -0.00116 2.13205 A42 1.92327 -0.00005 0.00000 0.00011 0.00013 1.92340 A43 0.53784 0.00000 0.00000 -0.03072 -0.03066 0.50718 A44 1.12373 0.00003 0.00000 -0.03535 -0.03585 1.08788 D1 2.20388 -0.00001 0.00000 0.03086 0.03094 2.23482 D2 -2.03644 -0.00002 0.00000 0.03092 0.03102 -2.00542 D3 0.00202 -0.00002 0.00000 0.02973 0.03016 0.03218 D4 -2.04079 0.00000 0.00000 0.03371 0.03383 -2.00696 D5 0.00208 -0.00001 0.00000 0.03377 0.03391 0.03598 D6 2.04054 -0.00002 0.00000 0.03258 0.03305 2.07358 D7 0.00134 0.00000 0.00000 0.03283 0.03285 0.03419 D8 2.04420 -0.00001 0.00000 0.03289 0.03293 2.07713 D9 -2.20052 -0.00002 0.00000 0.03170 0.03207 -2.16845 D10 -0.76014 0.00004 0.00000 0.00528 0.00592 -0.75421 D11 -0.54051 0.00003 0.00000 -0.00546 -0.00441 -0.54492 D12 -2.82254 0.00002 0.00000 0.00271 0.00293 -2.81960 D13 -2.60291 0.00002 0.00000 -0.00803 -0.00740 -2.61031 D14 1.45379 0.00004 0.00000 0.00306 0.00332 1.45710 D15 1.67341 0.00004 0.00000 -0.00768 -0.00702 1.66639 D16 -0.57359 -0.00002 0.00000 -0.02632 -0.02639 -0.59999 D17 2.97772 -0.00004 0.00000 -0.02567 -0.02570 2.95201 D18 -2.77838 0.00000 0.00000 -0.02731 -0.02737 -2.80575 D19 0.77293 -0.00002 0.00000 -0.02666 -0.02668 0.74625 D20 1.49487 0.00001 0.00000 -0.02712 -0.02702 1.46785 D21 -1.23701 -0.00002 0.00000 -0.02647 -0.02633 -1.26334 D22 0.57166 0.00001 0.00000 -0.02356 -0.02350 0.54816 D23 -2.97780 0.00001 0.00000 -0.01866 -0.01857 -2.99637 D24 -1.49733 0.00001 0.00000 -0.02297 -0.02301 -1.52034 D25 1.23639 0.00002 0.00000 -0.01807 -0.01807 1.21831 D26 2.77533 0.00004 0.00000 -0.02180 -0.02209 2.75324 D27 -0.77414 0.00004 0.00000 -0.01690 -0.01715 -0.79129 D28 1.82060 -0.00001 0.00000 0.06040 0.06024 1.88084 D29 -0.39251 0.00000 0.00000 0.05733 0.05738 -0.33513 D30 -2.40020 0.00000 0.00000 0.05857 0.05860 -2.34160 D31 -0.60883 -0.00001 0.00000 0.00310 0.00304 -0.60579 D32 2.78091 0.00002 0.00000 0.00501 0.00503 2.78594 D33 2.95735 -0.00001 0.00000 0.00071 0.00060 2.95795 D34 0.06391 0.00001 0.00000 0.00262 0.00259 0.06651 D35 -2.89353 -0.00001 0.00000 0.00643 0.00652 -2.88702 D36 0.00035 -0.00002 0.00000 0.00711 0.00716 0.00751 D37 0.00165 -0.00003 0.00000 0.00427 0.00428 0.00593 D38 2.89553 -0.00004 0.00000 0.00495 0.00492 2.90045 D39 0.60894 0.00002 0.00000 0.00557 0.00568 0.61462 D40 -2.95920 0.00005 0.00000 0.00503 0.00510 -2.95410 D41 -2.78218 0.00002 0.00000 0.00596 0.00603 -2.77615 D42 -0.06713 0.00004 0.00000 0.00542 0.00545 -0.06168 D43 -1.37617 0.00003 0.00000 -0.03119 -0.03037 -1.40655 D44 -0.93304 0.00004 0.00000 -0.05910 -0.05883 -0.99187 D45 -0.77743 0.00002 0.00000 -0.01543 -0.01550 -0.79292 D46 -2.88726 0.00000 0.00000 -0.04323 -0.04342 -2.93067 D47 0.95460 -0.00003 0.00000 0.03397 0.03448 0.98908 D48 0.00231 -0.00003 0.00000 0.01365 0.01365 0.01596 D49 -2.66843 -0.00004 0.00000 0.01394 0.01395 -2.65447 D50 2.67099 0.00000 0.00000 0.01355 0.01355 2.68454 D51 0.00025 -0.00001 0.00000 0.01384 0.01385 0.01410 D52 2.77784 0.00000 0.00000 -0.01468 -0.01468 2.76317 D53 -0.38362 0.00000 0.00000 -0.01491 -0.01491 -0.39853 D54 0.07079 -0.00001 0.00000 -0.01333 -0.01332 0.05748 D55 -3.09067 -0.00001 0.00000 -0.01356 -0.01355 -3.10422 D56 -0.81294 -0.00001 0.00000 0.01035 0.01026 -0.80269 D57 -0.07118 0.00002 0.00000 -0.00955 -0.00956 -0.08073 D58 3.09090 -0.00003 0.00000 -0.01031 -0.01019 3.08071 D59 2.76142 -0.00001 0.00000 0.01065 0.01056 2.77198 D60 -2.78000 0.00002 0.00000 -0.00925 -0.00926 -2.78925 D61 0.38208 -0.00002 0.00000 -0.01001 -0.00990 0.37219 D62 -0.11810 0.00003 0.00000 0.00727 0.00728 -0.11082 D63 3.04119 0.00003 0.00000 0.00748 0.00749 3.04868 D64 1.20697 0.00003 0.00000 -0.03744 -0.03727 1.16970 D65 0.11822 -0.00002 0.00000 0.00095 0.00093 0.11915 D66 -3.04161 0.00001 0.00000 0.00167 0.00154 -3.04008 D67 1.69037 0.00004 0.00000 0.03470 0.03468 1.72504 D68 -1.42803 -0.00001 0.00000 0.03382 0.03394 -1.39408 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.130158 0.001800 NO RMS Displacement 0.031202 0.001200 NO Predicted change in Energy=-1.578781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226663 -1.423112 0.767552 2 6 0 -2.699493 -0.885352 -0.596227 3 6 0 -2.870617 0.617775 -0.740938 4 6 0 -2.807691 1.418890 0.368717 5 6 0 -3.307313 0.934874 1.581589 6 1 0 -2.652715 1.018806 -1.713171 7 1 0 -1.632203 -1.070876 -0.649326 8 1 0 -3.139535 -1.412403 -1.427789 9 1 0 -3.911954 -2.246163 0.636823 10 1 0 -2.387096 -1.813252 1.333006 11 1 0 -2.599632 2.466472 0.264084 12 1 0 -3.480742 1.619922 2.389219 13 6 0 -3.836229 -0.328686 1.625174 14 1 0 -4.377916 -0.655952 2.492771 15 6 0 -5.606430 0.182931 0.309669 16 1 0 -6.039777 0.730894 1.111330 17 6 0 -5.120221 0.700610 -0.864248 18 1 0 -5.092635 1.727364 -1.139981 19 6 0 -6.040529 -1.209905 0.048002 20 6 0 -5.246634 -0.335556 -1.912650 21 8 0 -5.716768 -1.487264 -1.280770 22 8 0 -6.549794 -2.018074 0.759823 23 8 0 -5.004543 -0.305902 -3.079766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557879 0.000000 3 C 2.562720 1.519743 0.000000 4 C 2.900272 2.500471 1.370065 0.000000 5 C 2.495848 2.902680 2.384405 1.398196 0.000000 6 H 3.527941 2.208070 1.074031 2.125638 3.360205 7 H 2.161924 1.084595 2.096093 2.935492 3.435987 8 H 2.197095 1.078385 2.160024 3.369536 3.820237 9 H 1.078948 2.200518 3.344361 3.837172 3.373006 10 H 1.084813 2.163453 3.231862 3.399043 2.908744 11 H 3.971839 3.461911 2.121598 1.073156 2.140659 12 H 3.457515 3.974875 3.342818 2.139122 1.073142 13 C 1.518174 2.556691 2.725194 2.385497 1.370487 14 H 2.211402 3.523015 3.788299 3.358897 2.123011 15 C 2.907288 3.226788 2.962691 3.060070 2.732973 16 H 3.559710 4.084789 3.672502 3.386915 2.780128 17 C 3.280020 2.906378 2.254504 2.717338 3.053462 18 H 4.128684 3.584561 2.515509 2.755412 3.349978 19 C 2.912225 3.418024 3.743152 4.179075 3.797688 20 C 3.527966 2.919447 2.815529 3.772421 4.193407 21 O 3.224959 3.151958 3.580947 4.430492 4.457053 22 O 3.375980 4.236360 4.768263 5.095981 4.461937 23 O 4.383021 3.437584 3.298020 4.437691 5.113545 6 7 8 9 10 6 H 0.000000 7 H 2.557339 0.000000 8 H 2.495840 1.730518 0.000000 9 H 4.215231 2.869276 2.356779 0.000000 10 H 4.167769 2.247359 2.889434 1.731264 0.000000 11 H 2.451140 3.779294 4.266099 4.906123 4.416311 12 H 4.228069 4.459848 4.886815 4.266549 3.754774 13 C 3.789589 3.252987 3.313669 2.158539 2.095062 14 H 4.844696 4.193313 4.180502 2.488058 2.578326 15 C 3.676275 4.276235 3.413125 2.979727 3.923784 16 H 4.419602 5.076711 4.410471 3.689940 4.456893 17 C 2.628784 3.917987 2.950512 3.520879 4.314788 18 H 2.604574 4.477217 3.708850 4.509983 5.096230 19 C 4.421105 4.465303 3.261094 2.439543 3.919545 20 C 2.933002 3.898819 2.415483 3.454215 4.571085 21 O 3.981931 4.154006 2.582508 2.740519 4.245563 22 O 5.524994 5.202459 4.096626 2.650538 4.206964 23 O 3.025480 4.226689 2.726101 4.332596 5.347493 11 12 13 14 15 11 H 0.000000 12 H 2.451367 0.000000 13 C 3.345840 2.123018 0.000000 14 H 4.228342 2.448519 1.073897 0.000000 15 C 3.775907 3.302730 2.264049 2.641762 0.000000 16 H 3.945206 2.995335 2.498473 2.567782 1.063350 17 C 3.277921 3.757402 2.984176 3.696059 1.372031 18 H 2.955121 3.881365 3.667694 4.403170 2.179620 19 C 5.040060 4.476799 2.850080 3.007996 1.482195 20 C 4.426753 5.044635 3.808607 4.501673 2.310191 21 O 5.266415 5.303134 3.650101 4.089403 2.308943 22 O 5.996723 5.030807 3.311540 3.094437 2.436595 23 O 4.964976 5.995045 4.847879 5.618573 3.476995 16 17 18 19 20 16 H 0.000000 17 C 2.179313 0.000000 18 H 2.637884 1.063491 0.000000 19 C 2.213000 2.308513 3.307167 0.000000 20 C 3.303157 1.479448 2.208251 2.288867 0.000000 21 O 3.278216 2.305677 3.277681 1.395487 1.395252 22 O 2.817890 3.474554 4.445320 1.191292 3.416315 23 O 4.439813 2.436179 2.811529 3.416639 1.192328 21 22 23 21 O 0.000000 22 O 2.267093 0.000000 23 O 2.266995 4.479037 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 0.994822 -0.824763 -1.411857 2 6 0 0.890403 0.728553 -1.469243 3 6 0 1.301282 1.393681 -0.166016 4 6 0 2.259509 0.811637 0.621451 5 6 0 2.327060 -0.583486 0.684850 6 1 0 1.116307 2.449895 -0.104867 7 1 0 1.582497 1.091912 -2.221121 8 1 0 -0.090689 1.049353 -1.781429 9 1 0 0.078487 -1.300666 -1.724867 10 1 0 1.758825 -1.145854 -2.111869 11 1 0 2.787963 1.399138 1.347566 12 1 0 2.902697 -1.046818 1.463055 13 6 0 1.438915 -1.325526 -0.049186 14 1 0 1.357559 -2.383842 0.113920 15 6 0 -0.363965 -0.670949 1.153755 16 1 0 -0.041344 -1.280568 1.963072 17 6 0 -0.407262 0.700214 1.131200 18 1 0 -0.111911 1.355927 1.914668 19 6 0 -1.394842 -1.174701 0.215444 20 6 0 -1.476719 1.112617 0.195810 21 8 0 -1.965822 -0.054993 -0.390872 22 8 0 -1.730603 -2.284904 -0.056388 23 8 0 -1.898027 2.190879 -0.089662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024131 0.9019797 0.6873275 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5203948012 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.013521 0.000046 -0.017358 Ang= 2.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603538051 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0019 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 -0.000106313 0.000470229 0.000228309 2 6 0.000240948 0.000102142 -0.000410472 3 6 -0.000010224 -0.000657081 -0.000314954 4 6 0.000331722 -0.000206670 0.000553142 5 6 -0.000109149 0.000098367 -0.000573864 6 1 0.000055699 0.000610756 0.000287141 7 1 0.000068343 0.000065643 -0.000107288 8 1 0.000108103 -0.000395562 -0.000070020 9 1 -0.000233013 -0.000029506 -0.000192082 10 1 0.000028686 -0.000012500 0.000009840 11 1 -0.000017819 -0.000018998 0.000130119 12 1 -0.000067868 -0.000046536 0.000039162 13 6 0.000087549 0.000533420 -0.000108967 14 1 0.000108840 0.000063375 0.000105913 15 6 -0.000976315 -0.000685188 0.001092559 16 1 -0.000024650 -0.000223231 0.000072452 17 6 0.000938897 0.001010493 -0.000493903 18 1 0.000074359 -0.000075739 0.000043176 19 6 -0.000225870 0.000486431 0.000370243 20 6 0.000072769 -0.000990404 -0.002732542 21 8 -0.000088017 -0.000348921 0.000084085 22 8 0.000018733 -0.000040819 -0.000191251 23 8 -0.000275410 0.000290296 0.002179203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732542 RMS 0.000561548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650105 RMS 0.000327873 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 35 48 49 50 51 52 53 54 55 56 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.29298 0.00031 0.00370 0.00854 0.01369 Eigenvalues --- 0.01850 0.02172 0.02469 0.02801 0.02928 Eigenvalues --- 0.03355 0.03915 0.04325 0.04587 0.04773 Eigenvalues --- 0.05102 0.05468 0.05621 0.06701 0.06953 Eigenvalues --- 0.07190 0.07736 0.08610 0.09820 0.10411 Eigenvalues --- 0.10766 0.11166 0.12040 0.12178 0.12647 Eigenvalues --- 0.14332 0.15940 0.17558 0.18951 0.19957 Eigenvalues --- 0.20551 0.22287 0.22950 0.24246 0.25830 Eigenvalues --- 0.27434 0.28964 0.31510 0.33766 0.34995 Eigenvalues --- 0.35159 0.37702 0.39613 0.40202 0.40590 Eigenvalues --- 0.40623 0.40686 0.40739 0.40877 0.41046 Eigenvalues --- 0.42089 0.44085 0.46496 0.54530 0.62888 Eigenvalues --- 0.66496 0.73342 0.82371 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.31591 -0.24370 -0.19679 0.19557 0.19185 R8 D31 D50 A44 A23 1 -0.18733 0.18624 0.17892 0.17838 0.16970 RFO step: Lambda0=1.376276324D-07 Lambda=-1.00937700D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02445719 RMS(Int)= 0.00033343 Iteration 2 RMS(Cart)= 0.00046315 RMS(Int)= 0.00013114 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94396 0.00044 0.00000 0.00194 0.00204 2.94600 R2 2.03892 0.00060 0.00000 0.00033 0.00052 2.03944 R3 2.05000 0.00003 0.00000 0.00003 0.00003 2.05002 R4 2.86893 0.00015 0.00000 0.00098 0.00102 2.86995 R5 2.87190 0.00013 0.00000 -0.00135 -0.00138 2.87052 R6 2.04959 0.00006 0.00000 0.00032 0.00032 2.04991 R7 2.03785 0.00030 0.00000 0.00129 0.00118 2.03903 R8 2.58905 0.00018 0.00000 -0.00008 -0.00012 2.58893 R9 2.02962 -0.00002 0.00000 -0.00006 -0.00006 2.02957 R10 2.64221 -0.00066 0.00000 -0.00137 -0.00138 2.64083 R11 2.02797 -0.00003 0.00000 -0.00002 -0.00002 2.02795 R12 2.02795 0.00001 0.00000 0.00001 0.00001 2.02796 R13 2.58985 -0.00039 0.00000 -0.00146 -0.00142 2.58843 R14 5.15158 0.00007 0.00000 -0.05474 -0.05443 5.09716 R15 6.52752 0.00022 0.00000 -0.13668 -0.13666 6.39086 R16 8.18742 -0.00062 0.00000 -0.16504 -0.16532 8.02210 R17 2.02937 0.00001 0.00000 0.00014 0.00014 2.02951 R18 2.00944 -0.00005 0.00000 -0.00009 -0.00009 2.00935 R19 2.59276 0.00165 0.00000 0.00228 0.00228 2.59504 R20 2.80094 -0.00036 0.00000 -0.00126 -0.00128 2.79967 R21 2.00971 -0.00008 0.00000 -0.00038 -0.00038 2.00933 R22 2.79575 0.00086 0.00000 0.00392 0.00394 2.79969 R23 2.63709 0.00013 0.00000 0.00041 0.00041 2.63750 R24 2.25122 -0.00009 0.00000 -0.00029 -0.00029 2.25092 R25 2.63665 0.00039 0.00000 0.00033 0.00034 2.63699 R26 2.25317 -0.00149 0.00000 -0.00254 -0.00247 2.25070 A1 1.95215 -0.00013 0.00000 -0.00244 -0.00236 1.94979 A2 1.89500 -0.00001 0.00000 -0.00120 -0.00096 1.89404 A3 1.96227 -0.00002 0.00000 0.00337 0.00306 1.96532 A4 1.85498 -0.00012 0.00000 -0.00036 -0.00051 1.85447 A5 1.94264 0.00034 0.00000 0.00094 0.00111 1.94375 A6 1.84995 -0.00008 0.00000 -0.00048 -0.00050 1.84945 A7 1.96781 -0.00028 0.00000 -0.00328 -0.00323 1.96458 A8 1.89315 0.00021 0.00000 0.00129 0.00131 1.89447 A9 1.94793 -0.00009 0.00000 0.00021 0.00013 1.94805 A10 1.84972 -0.00019 0.00000 0.00025 0.00022 1.84995 A11 1.94338 0.00042 0.00000 0.00218 0.00204 1.94542 A12 1.85479 -0.00008 0.00000 -0.00049 -0.00030 1.85449 A13 2.08983 -0.00002 0.00000 -0.00143 -0.00147 2.08836 A14 2.01823 0.00058 0.00000 0.00657 0.00656 2.02480 A15 2.10077 -0.00058 0.00000 -0.00657 -0.00653 2.09425 A16 2.07573 0.00009 0.00000 0.00157 0.00148 2.07721 A17 2.09524 0.00008 0.00000 0.00020 0.00024 2.09548 A18 2.08493 -0.00021 0.00000 -0.00173 -0.00170 2.08323 A19 2.08243 0.00002 0.00000 0.00108 0.00107 2.08350 A20 2.07677 0.00013 0.00000 -0.00022 -0.00022 2.07654 A21 2.09699 -0.00014 0.00000 -0.00088 -0.00087 2.09612 A22 2.15086 -0.00012 0.00000 0.00769 0.00740 2.15826 A23 1.48359 0.00043 0.00000 0.02749 0.02742 1.51102 A24 1.49321 0.00012 0.00000 0.02970 0.02966 1.52287 A25 2.08486 0.00001 0.00000 0.00185 0.00189 2.08675 A26 2.02553 0.00008 0.00000 -0.00101 -0.00105 2.02448 A27 2.09593 -0.00014 0.00000 -0.00055 -0.00056 2.09537 A28 2.20809 0.00021 0.00000 0.00171 0.00171 2.20981 A29 2.09207 -0.00021 0.00000 -0.00234 -0.00233 2.08974 A30 1.88315 0.00001 0.00000 0.00151 0.00149 1.88464 A31 2.20844 0.00003 0.00000 0.00107 0.00107 2.20951 A32 1.88787 -0.00031 0.00000 -0.00251 -0.00251 1.88536 A33 2.08824 0.00019 0.00000 0.00129 0.00128 2.08953 A34 1.86181 0.00015 0.00000 0.00026 0.00024 1.86205 A35 2.28791 0.00012 0.00000 0.00027 0.00028 2.28819 A36 2.13329 -0.00027 0.00000 -0.00052 -0.00052 2.13278 A37 1.40133 -0.00059 0.00000 0.01670 0.01681 1.41814 A38 0.84913 0.00058 0.00000 0.00452 0.00474 0.85387 A39 1.86083 -0.00026 0.00000 0.00080 0.00075 1.86158 A40 2.29014 -0.00009 0.00000 -0.00260 -0.00263 2.28751 A41 2.13205 0.00035 0.00000 0.00180 0.00188 2.13393 A42 1.92340 0.00039 0.00000 -0.00027 -0.00025 1.92315 A43 0.50718 0.00020 0.00000 0.02383 0.02386 0.53104 A44 1.08788 0.00040 0.00000 0.02829 0.02803 1.11592 D1 2.23482 0.00039 0.00000 -0.02274 -0.02268 2.21213 D2 -2.00542 0.00013 0.00000 -0.02354 -0.02347 -2.02889 D3 0.03218 0.00011 0.00000 -0.02322 -0.02296 0.00922 D4 -2.00696 0.00016 0.00000 -0.02535 -0.02527 -2.03223 D5 0.03598 -0.00010 0.00000 -0.02615 -0.02606 0.00992 D6 2.07358 -0.00011 0.00000 -0.02583 -0.02555 2.04804 D7 0.03419 0.00005 0.00000 -0.02472 -0.02471 0.00948 D8 2.07713 -0.00021 0.00000 -0.02552 -0.02550 2.05163 D9 -2.16845 -0.00023 0.00000 -0.02521 -0.02499 -2.19344 D10 -0.75421 -0.00008 0.00000 -0.00526 -0.00487 -0.75908 D11 -0.54492 -0.00024 0.00000 0.00222 0.00283 -0.54209 D12 -2.81960 0.00008 0.00000 -0.00225 -0.00211 -2.82171 D13 -2.61031 -0.00009 0.00000 0.00523 0.00560 -2.60472 D14 1.45710 0.00007 0.00000 -0.00194 -0.00178 1.45533 D15 1.66639 -0.00010 0.00000 0.00553 0.00592 1.67232 D16 -0.59999 -0.00007 0.00000 0.01999 0.01996 -0.58003 D17 2.95201 0.00008 0.00000 0.01942 0.01941 2.97142 D18 -2.80575 -0.00016 0.00000 0.01985 0.01982 -2.78593 D19 0.74625 -0.00001 0.00000 0.01929 0.01927 0.76552 D20 1.46785 -0.00014 0.00000 0.02009 0.02016 1.48801 D21 -1.26334 0.00001 0.00000 0.01952 0.01961 -1.24373 D22 0.54816 -0.00001 0.00000 0.01797 0.01799 0.56615 D23 -2.99637 -0.00020 0.00000 0.01280 0.01284 -2.98353 D24 -1.52034 0.00001 0.00000 0.01806 0.01804 -1.50230 D25 1.21831 -0.00018 0.00000 0.01289 0.01289 1.23120 D26 2.75324 -0.00001 0.00000 0.01741 0.01725 2.77048 D27 -0.79129 -0.00020 0.00000 0.01224 0.01209 -0.77920 D28 1.88084 -0.00042 0.00000 -0.04661 -0.04668 1.83416 D29 -0.33513 -0.00031 0.00000 -0.04413 -0.04408 -0.37922 D30 -2.34160 -0.00026 0.00000 -0.04524 -0.04521 -2.38681 D31 -0.60579 -0.00024 0.00000 -0.00362 -0.00367 -0.60946 D32 2.78594 -0.00002 0.00000 -0.00355 -0.00354 2.78240 D33 2.95795 -0.00032 0.00000 -0.00132 -0.00140 2.95655 D34 0.06651 -0.00010 0.00000 -0.00125 -0.00127 0.06523 D35 -2.88702 0.00012 0.00000 -0.00397 -0.00391 -2.89093 D36 0.00751 0.00016 0.00000 -0.00416 -0.00413 0.00337 D37 0.00593 -0.00006 0.00000 -0.00376 -0.00376 0.00217 D38 2.90045 -0.00002 0.00000 -0.00396 -0.00398 2.89647 D39 0.61462 0.00000 0.00000 -0.00530 -0.00523 0.60939 D40 -2.95410 -0.00011 0.00000 -0.00479 -0.00474 -2.95884 D41 -2.77615 0.00006 0.00000 -0.00521 -0.00517 -2.78132 D42 -0.06168 -0.00005 0.00000 -0.00470 -0.00468 -0.06636 D43 -1.40655 0.00008 0.00000 0.02328 0.02375 -1.38280 D44 -0.99187 -0.00098 0.00000 0.04416 0.04432 -0.94755 D45 -0.79292 -0.00078 0.00000 0.01210 0.01208 -0.78084 D46 -2.93067 -0.00062 0.00000 0.03357 0.03346 -2.89722 D47 0.98908 0.00008 0.00000 -0.02648 -0.02614 0.96295 D48 0.01596 -0.00006 0.00000 -0.01164 -0.01163 0.00433 D49 -2.65447 0.00010 0.00000 -0.01147 -0.01147 -2.66595 D50 2.68454 -0.00012 0.00000 -0.01039 -0.01039 2.67415 D51 0.01410 0.00005 0.00000 -0.01023 -0.01022 0.00387 D52 2.76317 0.00009 0.00000 0.01245 0.01245 2.77562 D53 -0.39853 0.00003 0.00000 0.01248 0.01248 -0.38605 D54 0.05748 0.00002 0.00000 0.01010 0.01011 0.06758 D55 -3.10422 -0.00005 0.00000 0.01013 0.01013 -3.09409 D56 -0.80269 -0.00055 0.00000 -0.00899 -0.00906 -0.81174 D57 -0.08073 -0.00007 0.00000 0.00675 0.00675 -0.07399 D58 3.08071 -0.00023 0.00000 0.00685 0.00692 3.08763 D59 2.77198 -0.00036 0.00000 -0.00887 -0.00894 2.76304 D60 -2.78925 0.00011 0.00000 0.00687 0.00687 -2.78239 D61 0.37219 -0.00004 0.00000 0.00697 0.00704 0.37923 D62 -0.11082 -0.00012 0.00000 -0.00586 -0.00586 -0.11668 D63 3.04868 -0.00006 0.00000 -0.00590 -0.00589 3.04279 D64 1.16970 -0.00001 0.00000 0.02906 0.02915 1.19885 D65 0.11915 0.00012 0.00000 -0.00019 -0.00020 0.11895 D66 -3.04008 0.00025 0.00000 -0.00034 -0.00042 -3.04049 D67 1.72504 -0.00024 0.00000 -0.02724 -0.02724 1.69781 D68 -1.39408 -0.00041 0.00000 -0.02711 -0.02702 -1.42110 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.101166 0.001800 NO RMS Displacement 0.024359 0.001200 NO Predicted change in Energy=-5.414503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231651 -1.422380 0.744142 2 6 0 -2.680711 -0.871070 -0.605996 3 6 0 -2.862287 0.631116 -0.739660 4 6 0 -2.806998 1.422601 0.377210 5 6 0 -3.308681 0.927911 1.584070 6 1 0 -2.642265 1.048145 -1.704624 7 1 0 -1.610831 -1.046984 -0.639620 8 1 0 -3.099799 -1.396117 -1.450358 9 1 0 -3.925083 -2.234936 0.590433 10 1 0 -2.403705 -1.833127 1.312156 11 1 0 -2.602905 2.471933 0.282906 12 1 0 -3.484356 1.604818 2.398062 13 6 0 -3.837159 -0.335392 1.614949 14 1 0 -4.376768 -0.671714 2.480469 15 6 0 -5.610166 0.192232 0.312483 16 1 0 -6.035513 0.754063 1.108750 17 6 0 -5.118795 0.689436 -0.869515 18 1 0 -5.087107 1.710897 -1.163120 19 6 0 -6.061166 -1.198238 0.071462 20 6 0 -5.247029 -0.367347 -1.899905 21 8 0 -5.730892 -1.503354 -1.249829 22 8 0 -6.587079 -1.987014 0.792610 23 8 0 -4.996187 -0.359437 -3.064183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558958 0.000000 3 C 2.560262 1.519012 0.000000 4 C 2.899808 2.498712 1.370001 0.000000 5 C 2.497054 2.902940 2.384758 1.397467 0.000000 6 H 3.528076 2.211752 1.074001 2.121646 3.357688 7 H 2.163972 1.084767 2.095750 2.926363 3.424572 8 H 2.198614 1.079008 2.161291 3.372077 3.827857 9 H 1.079223 2.200008 3.333607 3.830555 3.372072 10 H 1.084826 2.163699 3.239250 3.411237 2.918262 11 H 3.971616 3.460038 2.121680 1.073147 2.138960 12 H 3.458792 3.974950 3.343705 2.139127 1.073149 13 C 1.518712 2.560648 2.725563 2.384065 1.369736 14 H 2.211250 3.527410 3.789492 3.357683 2.122062 15 C 2.906997 3.248987 2.974972 3.061984 2.730383 16 H 3.568121 4.103183 3.674384 3.377189 2.773404 17 C 3.259596 2.906694 2.260993 2.726951 3.058343 18 H 4.110692 3.573189 2.508998 2.766700 3.364955 19 C 2.917000 3.463158 3.773232 4.189497 3.792712 20 C 3.487955 2.917863 2.833741 3.787204 4.192012 21 O 3.198231 3.180866 3.611804 4.444955 4.450746 22 O 3.402949 4.296643 4.803804 5.107548 4.457701 23 O 4.329754 3.415535 3.307284 4.450998 5.109911 6 7 8 9 10 6 H 0.000000 7 H 2.566642 0.000000 8 H 2.499682 1.730958 0.000000 9 H 4.206130 2.877503 2.355746 0.000000 10 H 4.178469 2.248577 2.882188 1.731162 0.000000 11 H 2.445198 3.770681 4.267660 4.898708 4.430867 12 H 4.225048 4.446309 4.895287 4.266787 3.763837 13 C 3.789658 3.247457 3.326401 2.160007 2.095157 14 H 4.845763 4.186430 4.196047 2.493976 2.570373 15 C 3.689138 4.293813 3.454331 2.967812 3.922093 16 H 4.417657 5.087080 4.448677 3.695495 4.463738 17 C 2.638045 3.920946 2.960279 3.479705 4.300549 18 H 2.590312 4.468160 3.699383 4.471560 5.088000 19 C 4.459776 4.509323 3.335384 2.430417 3.914003 20 C 2.970950 3.907961 2.423026 3.381896 4.533248 21 O 4.031948 4.189932 2.640901 2.680061 4.212207 22 O 5.568656 5.262888 4.188220 2.681150 4.218321 23 O 3.061150 4.220410 2.697299 4.245112 5.295759 11 12 13 14 15 11 H 0.000000 12 H 2.450047 0.000000 13 C 3.343470 2.121827 0.000000 14 H 4.225919 2.446588 1.073973 0.000000 15 C 3.773794 3.296074 2.262379 2.639666 0.000000 16 H 3.926308 2.982367 2.505177 2.581838 1.063304 17 C 3.291667 3.766481 2.977486 3.691305 1.373236 18 H 2.973454 3.906672 3.669787 4.411027 2.181132 19 C 5.047220 4.462078 2.841313 2.986258 1.481519 20 C 4.451692 5.046680 3.787210 4.476346 2.310770 21 O 5.285497 5.292898 3.627302 4.054677 2.308768 22 O 6.001304 5.010552 3.311520 3.076420 2.435980 23 O 4.994743 5.998337 4.820601 5.587876 3.476087 16 17 18 19 20 16 H 0.000000 17 C 2.181303 0.000000 18 H 2.641288 1.063292 0.000000 19 C 2.210905 2.310154 3.306970 0.000000 20 C 3.306248 1.481532 2.210774 2.288993 0.000000 21 O 3.278967 2.308165 3.279235 1.395704 1.395434 22 O 2.813837 3.475903 4.444023 1.191137 3.415947 23 O 4.442235 2.435515 2.812221 3.416143 1.191019 21 22 23 21 O 0.000000 22 O 2.266835 0.000000 23 O 2.267204 4.478258 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 0.954315 -0.790302 -1.434448 2 6 0 0.930290 0.768409 -1.448243 3 6 0 1.358761 1.369677 -0.120731 4 6 0 2.291165 0.722911 0.646874 5 6 0 2.304871 -0.674400 0.662655 6 1 0 1.219675 2.429563 -0.016924 7 1 0 1.649813 1.118079 -2.180866 8 1 0 -0.029514 1.148375 -1.762345 9 1 0 0.010159 -1.207005 -1.750122 10 1 0 1.691813 -1.129944 -2.153884 11 1 0 2.840668 1.262959 1.393894 12 1 0 2.862977 -1.186818 1.422653 13 6 0 1.387901 -1.355591 -0.093203 14 1 0 1.269297 -2.415706 0.031319 15 6 0 -0.382608 -0.683810 1.144686 16 1 0 -0.070929 -1.313284 1.942955 17 6 0 -0.390664 0.689393 1.139751 18 1 0 -0.082914 1.327955 1.932291 19 6 0 -1.430095 -1.150700 0.206770 20 6 0 -1.446916 1.138228 0.202833 21 8 0 -1.967583 -0.010988 -0.393357 22 8 0 -1.800912 -2.248387 -0.069611 23 8 0 -1.834401 2.229743 -0.074611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022568 0.9003976 0.6863093 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1971755944 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.010779 0.000066 0.013877 Ang= -2.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603588585 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0019 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 -0.000010020 -0.000124045 0.000028688 2 6 -0.000159496 -0.000004728 0.000009586 3 6 0.000160997 0.000090694 -0.000019454 4 6 -0.000028007 0.000118512 -0.000175290 5 6 -0.000141960 -0.000054636 0.000135266 6 1 -0.000040063 -0.000115128 -0.000060319 7 1 -0.000024467 -0.000014613 0.000050141 8 1 0.000077488 0.000084482 0.000013355 9 1 0.000054093 0.000116486 -0.000061796 10 1 -0.000012319 -0.000013625 -0.000010747 11 1 0.000007368 0.000007212 -0.000032251 12 1 0.000047683 -0.000010791 0.000019500 13 6 0.000108245 -0.000123239 0.000120465 14 1 -0.000050418 -0.000003345 -0.000035149 15 6 0.000023656 0.000144302 -0.000287407 16 1 0.000054043 0.000008340 0.000024945 17 6 -0.000197555 -0.000167473 0.000235191 18 1 0.000002942 0.000007450 -0.000002346 19 6 0.000092116 -0.000022322 -0.000040020 20 6 0.000066716 0.000163495 0.000295798 21 8 -0.000026062 0.000057326 -0.000009516 22 8 -0.000028707 -0.000025276 0.000038658 23 8 0.000023726 -0.000119077 -0.000237300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295798 RMS 0.000101138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294589 RMS 0.000054806 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.29254 -0.00001 0.00357 0.00890 0.01389 Eigenvalues --- 0.01840 0.02153 0.02480 0.02722 0.02888 Eigenvalues --- 0.03341 0.03886 0.04338 0.04565 0.04779 Eigenvalues --- 0.05095 0.05480 0.05563 0.06627 0.07000 Eigenvalues --- 0.07194 0.07737 0.08650 0.09828 0.10429 Eigenvalues --- 0.10810 0.11257 0.12055 0.12181 0.12629 Eigenvalues --- 0.14375 0.16018 0.17597 0.18979 0.20066 Eigenvalues --- 0.20636 0.22378 0.22991 0.24299 0.25846 Eigenvalues --- 0.27520 0.29031 0.31683 0.33813 0.35045 Eigenvalues --- 0.35262 0.37748 0.39619 0.40203 0.40592 Eigenvalues --- 0.40624 0.40687 0.40740 0.40878 0.41049 Eigenvalues --- 0.42141 0.44170 0.46696 0.54987 0.62926 Eigenvalues --- 0.66527 0.73625 0.83037 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.30601 -0.24851 -0.19937 0.19748 0.19082 D31 R8 A44 D50 A23 1 0.18966 -0.18890 0.17940 0.17908 0.17137 RFO step: Lambda0=1.145840695D-07 Lambda=-6.08513346D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02875405 RMS(Int)= 0.00102319 Iteration 2 RMS(Cart)= 0.00097255 RMS(Int)= 0.00020830 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00020830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94600 -0.00002 0.00000 -0.00265 -0.00271 2.94329 R2 2.03944 -0.00013 0.00000 -0.00148 -0.00123 2.03820 R3 2.05002 -0.00001 0.00000 -0.00039 -0.00039 2.04964 R4 2.86995 -0.00004 0.00000 0.00164 0.00169 2.87164 R5 2.87052 -0.00005 0.00000 -0.00103 -0.00109 2.86943 R6 2.04991 -0.00002 0.00000 -0.00013 -0.00013 2.04979 R7 2.03903 -0.00010 0.00000 -0.00009 -0.00037 2.03866 R8 2.58893 0.00001 0.00000 -0.00084 -0.00088 2.58804 R9 2.02957 0.00000 0.00000 -0.00011 -0.00011 2.02946 R10 2.64083 0.00028 0.00000 0.00106 0.00108 2.64191 R11 2.02795 0.00001 0.00000 0.00001 0.00001 2.02796 R12 2.02796 0.00000 0.00000 0.00006 0.00006 2.02802 R13 2.58843 0.00006 0.00000 0.00206 0.00212 2.59055 R14 5.09716 0.00000 0.00000 -0.10849 -0.10825 4.98891 R15 6.39086 -0.00002 0.00000 -0.16628 -0.16603 6.22482 R16 8.02210 0.00002 0.00000 -0.21153 -0.21192 7.81018 R17 2.02951 0.00000 0.00000 0.00006 0.00006 2.02957 R18 2.00935 0.00000 0.00000 0.00026 0.00026 2.00961 R19 2.59504 -0.00029 0.00000 -0.00198 -0.00200 2.59304 R20 2.79967 0.00002 0.00000 0.00091 0.00088 2.80055 R21 2.00933 0.00001 0.00000 0.00012 0.00012 2.00945 R22 2.79969 -0.00005 0.00000 -0.00376 -0.00375 2.79594 R23 2.63750 -0.00003 0.00000 -0.00211 -0.00211 2.63539 R24 2.25092 0.00005 0.00000 -0.00034 -0.00034 2.25058 R25 2.63699 -0.00005 0.00000 0.00062 0.00065 2.63764 R26 2.25070 0.00021 0.00000 0.00169 0.00192 2.25262 A1 1.94979 -0.00001 0.00000 -0.00302 -0.00319 1.94659 A2 1.89404 0.00000 0.00000 0.00095 0.00133 1.89537 A3 1.96532 0.00001 0.00000 -0.00082 -0.00117 1.96416 A4 1.85447 0.00002 0.00000 0.00078 0.00066 1.85513 A5 1.94375 -0.00002 0.00000 0.00182 0.00218 1.94593 A6 1.84945 0.00001 0.00000 0.00059 0.00050 1.84995 A7 1.96458 0.00010 0.00000 0.00194 0.00205 1.96663 A8 1.89447 -0.00006 0.00000 0.00046 0.00060 1.89507 A9 1.94805 0.00001 0.00000 0.00267 0.00219 1.95024 A10 1.84995 0.00001 0.00000 0.00179 0.00169 1.85164 A11 1.94542 -0.00009 0.00000 -0.00806 -0.00802 1.93740 A12 1.85449 0.00002 0.00000 0.00138 0.00170 1.85619 A13 2.08836 -0.00002 0.00000 -0.00089 -0.00097 2.08739 A14 2.02480 -0.00009 0.00000 -0.00557 -0.00556 2.01923 A15 2.09425 0.00013 0.00000 0.00669 0.00677 2.10101 A16 2.07721 -0.00003 0.00000 -0.00182 -0.00196 2.07525 A17 2.09548 -0.00002 0.00000 0.00136 0.00141 2.09689 A18 2.08323 0.00006 0.00000 0.00165 0.00170 2.08493 A19 2.08350 0.00000 0.00000 -0.00081 -0.00082 2.08268 A20 2.07654 0.00000 0.00000 0.00121 0.00119 2.07773 A21 2.09612 0.00001 0.00000 -0.00115 -0.00114 2.09499 A22 2.15826 0.00001 0.00000 0.02187 0.02142 2.17968 A23 1.51102 -0.00002 0.00000 0.02955 0.02937 1.54039 A24 1.52287 0.00001 0.00000 0.03404 0.03390 1.55677 A25 2.08675 -0.00001 0.00000 0.00171 0.00173 2.08848 A26 2.02448 0.00000 0.00000 -0.00149 -0.00154 2.02294 A27 2.09537 0.00004 0.00000 0.00015 0.00016 2.09553 A28 2.20981 -0.00001 0.00000 -0.00323 -0.00320 2.20660 A29 2.08974 0.00002 0.00000 0.00073 0.00076 2.09050 A30 1.88464 0.00001 0.00000 0.00111 0.00105 1.88568 A31 2.20951 -0.00002 0.00000 0.00141 0.00142 2.21093 A32 1.88536 0.00006 0.00000 -0.00027 -0.00030 1.88506 A33 2.08953 -0.00002 0.00000 0.00205 0.00204 2.09156 A34 1.86205 -0.00002 0.00000 -0.00184 -0.00188 1.86017 A35 2.28819 0.00000 0.00000 -0.00050 -0.00049 2.28770 A36 2.13278 0.00002 0.00000 0.00232 0.00234 2.13511 A37 1.41814 0.00006 0.00000 0.02717 0.02734 1.44548 A38 0.85387 -0.00003 0.00000 0.00292 0.00328 0.85715 A39 1.86158 -0.00001 0.00000 0.00109 0.00099 1.86257 A40 2.28751 0.00009 0.00000 0.00280 0.00270 2.29020 A41 2.13393 -0.00008 0.00000 -0.00394 -0.00375 2.13018 A42 1.92315 -0.00004 0.00000 0.00030 0.00032 1.92347 A43 0.53104 -0.00003 0.00000 0.02664 0.02675 0.55779 A44 1.11592 -0.00001 0.00000 0.03585 0.03521 1.15112 D1 2.21213 -0.00004 0.00000 -0.02637 -0.02629 2.18584 D2 -2.02889 -0.00001 0.00000 -0.02273 -0.02261 -2.05150 D3 0.00922 -0.00002 0.00000 -0.01923 -0.01890 -0.00968 D4 -2.03223 -0.00003 0.00000 -0.02658 -0.02651 -2.05875 D5 0.00992 0.00000 0.00000 -0.02294 -0.02283 -0.01291 D6 2.04804 0.00000 0.00000 -0.01944 -0.01912 2.02892 D7 0.00948 -0.00001 0.00000 -0.02573 -0.02573 -0.01625 D8 2.05163 0.00002 0.00000 -0.02209 -0.02205 2.02959 D9 -2.19344 0.00002 0.00000 -0.01859 -0.01833 -2.21177 D10 -0.75908 -0.00001 0.00000 -0.00270 -0.00221 -0.76130 D11 -0.54209 0.00002 0.00000 0.00945 0.01029 -0.53180 D12 -2.82171 -0.00001 0.00000 -0.00268 -0.00248 -2.82419 D13 -2.60472 0.00002 0.00000 0.00948 0.01002 -2.59470 D14 1.45533 -0.00003 0.00000 -0.00473 -0.00456 1.45077 D15 1.67232 0.00001 0.00000 0.00742 0.00794 1.68026 D16 -0.58003 0.00004 0.00000 0.01931 0.01918 -0.56084 D17 2.97142 -0.00002 0.00000 0.01837 0.01827 2.98969 D18 -2.78593 0.00007 0.00000 0.02255 0.02264 -2.76329 D19 0.76552 0.00000 0.00000 0.02160 0.02172 0.78724 D20 1.48801 0.00005 0.00000 0.02038 0.02048 1.50848 D21 -1.24373 -0.00001 0.00000 0.01944 0.01956 -1.22417 D22 0.56615 -0.00002 0.00000 0.01769 0.01783 0.58399 D23 -2.98353 0.00004 0.00000 0.01981 0.02000 -2.96353 D24 -1.50230 -0.00001 0.00000 0.01494 0.01490 -1.48741 D25 1.23120 0.00005 0.00000 0.01706 0.01706 1.24826 D26 2.77048 0.00000 0.00000 0.01633 0.01594 2.78642 D27 -0.77920 0.00006 0.00000 0.01845 0.01811 -0.76109 D28 1.83416 0.00005 0.00000 -0.05166 -0.05187 1.78230 D29 -0.37922 -0.00002 0.00000 -0.04999 -0.04999 -0.42920 D30 -2.38681 0.00000 0.00000 -0.04883 -0.04891 -2.43572 D31 -0.60946 0.00007 0.00000 0.00349 0.00340 -0.60606 D32 2.78240 0.00002 0.00000 -0.00209 -0.00209 2.78032 D33 2.95655 0.00006 0.00000 0.00424 0.00413 2.96068 D34 0.06523 0.00001 0.00000 -0.00134 -0.00136 0.06387 D35 -2.89093 -0.00005 0.00000 -0.00897 -0.00887 -2.89980 D36 0.00337 -0.00002 0.00000 -0.01251 -0.01246 -0.00909 D37 0.00217 0.00000 0.00000 -0.00346 -0.00345 -0.00128 D38 2.89647 0.00003 0.00000 -0.00701 -0.00704 2.88943 D39 0.60939 -0.00004 0.00000 0.00124 0.00136 0.61076 D40 -2.95884 0.00002 0.00000 0.00185 0.00194 -2.95689 D41 -2.78132 -0.00001 0.00000 -0.00228 -0.00220 -2.78352 D42 -0.06636 0.00005 0.00000 -0.00166 -0.00162 -0.06799 D43 -1.38280 -0.00001 0.00000 0.02153 0.02245 -1.36035 D44 -0.94755 0.00011 0.00000 0.05746 0.05768 -0.88987 D45 -0.78084 0.00001 0.00000 0.01250 0.01239 -0.76845 D46 -2.89722 0.00007 0.00000 0.04318 0.04291 -2.85431 D47 0.96295 0.00000 0.00000 -0.03607 -0.03552 0.92742 D48 0.00433 -0.00002 0.00000 -0.00875 -0.00874 -0.00441 D49 -2.66595 -0.00004 0.00000 -0.01632 -0.01632 -2.68226 D50 2.67415 0.00002 0.00000 -0.01143 -0.01140 2.66275 D51 0.00387 0.00000 0.00000 -0.01899 -0.01898 -0.01510 D52 2.77562 0.00001 0.00000 0.01060 0.01060 2.78621 D53 -0.38605 0.00003 0.00000 0.00899 0.00899 -0.37706 D54 0.06758 -0.00002 0.00000 0.01434 0.01432 0.08190 D55 -3.09409 0.00000 0.00000 0.01272 0.01271 -3.08137 D56 -0.81174 0.00001 0.00000 -0.00250 -0.00249 -0.81423 D57 -0.07399 0.00002 0.00000 0.01704 0.01702 -0.05697 D58 3.08763 0.00002 0.00000 0.02050 0.02059 3.10822 D59 2.76304 -0.00001 0.00000 -0.00931 -0.00931 2.75373 D60 -2.78239 0.00000 0.00000 0.01023 0.01019 -2.77219 D61 0.37923 0.00000 0.00000 0.01369 0.01376 0.39299 D62 -0.11668 0.00004 0.00000 -0.00331 -0.00331 -0.11999 D63 3.04279 0.00002 0.00000 -0.00184 -0.00184 3.04095 D64 1.19885 0.00004 0.00000 0.03548 0.03564 1.23449 D65 0.11895 -0.00004 0.00000 -0.00778 -0.00778 0.11117 D66 -3.04049 -0.00004 0.00000 -0.01079 -0.01087 -3.05136 D67 1.69781 0.00006 0.00000 -0.03003 -0.03010 1.66770 D68 -1.42110 0.00006 0.00000 -0.02617 -0.02613 -1.44723 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.128352 0.001800 NO RMS Displacement 0.028882 0.001200 NO Predicted change in Energy=-1.997053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238361 -1.425977 0.715922 2 6 0 -2.665104 -0.853650 -0.614376 3 6 0 -2.857878 0.647493 -0.737093 4 6 0 -2.813040 1.429334 0.386443 5 6 0 -3.312619 0.916192 1.587119 6 1 0 -2.637875 1.067968 -1.700499 7 1 0 -1.593556 -1.021379 -0.629422 8 1 0 -3.064922 -1.366514 -1.475164 9 1 0 -3.938903 -2.225530 0.533520 10 1 0 -2.423487 -1.859466 1.285545 11 1 0 -2.614919 2.480792 0.303740 12 1 0 -3.489800 1.581929 2.409992 13 6 0 -3.841540 -0.348440 1.601524 14 1 0 -4.380783 -0.696355 2.462719 15 6 0 -5.607394 0.208295 0.315126 16 1 0 -6.023587 0.790634 1.101620 17 6 0 -5.118022 0.679952 -0.876899 18 1 0 -5.085267 1.694685 -1.193075 19 6 0 -6.075301 -1.181557 0.101451 20 6 0 -5.239338 -0.400286 -1.880609 21 8 0 -5.738893 -1.517585 -1.209576 22 8 0 -6.615453 -1.947135 0.836642 23 8 0 -4.971089 -0.427358 -3.041754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557522 0.000000 3 C 2.560332 1.518437 0.000000 4 C 2.905556 2.497107 1.369533 0.000000 5 C 2.500051 2.897964 2.383474 1.398040 0.000000 6 H 3.524122 2.207492 1.073942 2.125228 3.359575 7 H 2.163107 1.084700 2.096482 2.919780 3.409165 8 H 2.198744 1.078814 2.154957 3.368352 3.827490 9 H 1.078570 2.195970 3.322248 3.827170 3.372346 10 H 1.084621 2.163272 3.250324 3.431668 2.930150 11 H 3.977615 3.458896 2.122109 1.073152 2.140518 12 H 3.461300 3.969758 3.343149 2.139168 1.073182 13 C 1.519606 2.559190 2.725546 2.386360 1.370860 14 H 2.211058 3.526586 3.789982 3.359656 2.123195 15 C 2.905821 3.263246 2.976558 3.050317 2.717550 16 H 3.580448 4.114331 3.663750 3.350675 2.756959 17 C 3.241164 2.904765 2.264696 2.733230 3.063768 18 H 4.098032 3.561755 2.503157 2.779983 3.387892 19 C 2.912996 3.499911 3.794785 4.188117 3.773616 20 C 3.434810 2.904404 2.841974 3.791299 4.179772 21 O 3.157308 3.200508 3.634701 4.448845 4.430754 22 O 3.419200 4.348152 4.829918 5.105053 4.435152 23 O 4.256726 3.375123 3.306422 4.456121 5.097266 6 7 8 9 10 6 H 0.000000 7 H 2.569666 0.000000 8 H 2.481905 1.731854 0.000000 9 H 4.186961 2.881504 2.352990 0.000000 10 H 4.187158 2.249061 2.876796 1.730904 0.000000 11 H 2.452258 3.765525 4.262484 4.894404 4.454035 12 H 4.229193 4.428430 4.895741 4.268440 3.774203 13 C 3.789245 3.237808 3.332510 2.161846 2.096167 14 H 4.845920 4.175597 4.205654 2.501088 2.563118 15 C 3.690505 4.302925 3.485588 2.958895 3.918496 16 H 4.403616 5.089702 4.477366 3.710241 4.474101 17 C 2.641969 3.921433 2.959927 3.438231 4.287812 18 H 2.576816 4.459457 3.678629 4.434340 5.085334 19 C 4.485899 4.543773 3.403279 2.416766 3.898382 20 C 2.992627 3.904222 2.413724 3.294034 4.481378 21 O 4.067236 4.215047 2.691372 2.603754 4.163464 22 O 5.599023 5.312798 4.276428 2.708008 4.216845 23 O 3.078775 4.192844 2.640017 4.132967 5.221755 11 12 13 14 15 11 H 0.000000 12 H 2.451463 0.000000 13 C 3.345653 2.122184 0.000000 14 H 4.227733 2.446877 1.074004 0.000000 15 C 3.757563 3.280174 2.254554 2.633461 0.000000 16 H 3.887449 2.959402 2.511717 2.600486 1.063442 17 C 3.301887 3.777344 2.971461 3.686569 1.372177 18 H 2.993499 3.942122 3.678451 4.424726 2.180973 19 C 5.042615 4.432950 2.816735 2.946591 1.481986 20 C 4.467612 5.039774 3.752569 4.437259 2.308048 21 O 5.294937 5.269410 3.587357 4.000579 2.306657 22 O 5.991227 4.969853 3.291727 3.033534 2.435989 23 O 5.020080 5.996082 4.779345 5.542566 3.475282 16 17 18 19 20 16 H 0.000000 17 C 2.178724 0.000000 18 H 2.638822 1.063355 0.000000 19 C 2.211912 2.310578 3.305864 0.000000 20 C 3.305605 1.479549 2.210282 2.288620 0.000000 21 O 3.278804 2.307667 3.278137 1.394588 1.395779 22 O 2.813521 3.475646 4.441180 1.190957 3.416122 23 O 4.445088 2.436047 2.816686 3.415822 1.192036 21 22 23 21 O 0.000000 22 O 2.267130 0.000000 23 O 2.266053 4.478349 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 0.903364 -0.745811 -1.462254 2 6 0 0.965485 0.809898 -1.419982 3 6 0 1.412065 1.341526 -0.069579 4 6 0 2.315505 0.628685 0.672899 5 6 0 2.274603 -0.768038 0.628072 6 1 0 1.309856 2.401372 0.070535 7 1 0 1.708053 1.145708 -2.135803 8 1 0 0.030215 1.255483 -1.720920 9 1 0 -0.067778 -1.094822 -1.775920 10 1 0 1.608821 -1.100064 -2.206054 11 1 0 2.885571 1.115601 1.440748 12 1 0 2.815530 -1.333608 1.362407 13 6 0 1.325794 -1.381518 -0.148240 14 1 0 1.166333 -2.440479 -0.066646 15 6 0 -0.393740 -0.693660 1.137476 16 1 0 -0.089663 -1.338896 1.926220 17 6 0 -0.374626 0.678287 1.153818 18 1 0 -0.057438 1.299556 1.956401 19 6 0 -1.457570 -1.126746 0.201002 20 6 0 -1.410003 1.161344 0.213757 21 8 0 -1.962934 0.030903 -0.390040 22 8 0 -1.858591 -2.212459 -0.079693 23 8 0 -1.762820 2.264848 -0.066864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022608 0.9041394 0.6886239 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8967624849 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.011608 -0.000860 0.013791 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603548461 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0019 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 -0.000210421 0.000362029 0.000290562 2 6 -0.000159475 0.000092977 -0.000440930 3 6 0.000282861 -0.000514102 -0.000060795 4 6 0.000366734 -0.000322308 0.000170031 5 6 -0.000082478 0.000152032 -0.000275557 6 1 -0.000041507 0.000656891 0.000283900 7 1 0.000072408 0.000123637 -0.000094971 8 1 0.000457790 -0.000564521 0.000026680 9 1 0.000013107 -0.000199384 0.000183015 10 1 0.000053453 0.000021030 0.000009224 11 1 -0.000098182 -0.000019842 0.000118519 12 1 0.000016482 -0.000065235 0.000057355 13 6 0.000390440 0.000419036 -0.000117222 14 1 -0.000104698 0.000128247 -0.000004331 15 6 -0.001029378 -0.000427519 0.000769747 16 1 -0.000053035 -0.000265984 0.000071228 17 6 0.000896846 0.000760590 -0.000362625 18 1 0.000004035 -0.000050524 0.000064765 19 6 0.000070283 0.000681051 0.000198304 20 6 0.000024113 -0.000778210 -0.002103708 21 8 -0.000217956 -0.000324394 -0.000087487 22 8 -0.000188139 -0.000295748 0.000085346 23 8 -0.000463282 0.000430249 0.001218951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103708 RMS 0.000448997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381179 RMS 0.000324483 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 39 40 45 46 47 48 49 50 51 52 53 56 57 58 59 60 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.29441 0.00032 0.00278 0.00823 0.01308 Eigenvalues --- 0.01771 0.02137 0.02474 0.02656 0.02886 Eigenvalues --- 0.03341 0.03878 0.04337 0.04560 0.04762 Eigenvalues --- 0.05096 0.05484 0.05556 0.06588 0.07086 Eigenvalues --- 0.07196 0.07796 0.08727 0.09847 0.10431 Eigenvalues --- 0.10846 0.11384 0.12062 0.12198 0.12642 Eigenvalues --- 0.14402 0.16123 0.17655 0.19043 0.20218 Eigenvalues --- 0.20704 0.22401 0.23008 0.24374 0.25849 Eigenvalues --- 0.27594 0.29111 0.31749 0.33852 0.35081 Eigenvalues --- 0.35359 0.37786 0.39622 0.40205 0.40593 Eigenvalues --- 0.40627 0.40688 0.40740 0.40879 0.41051 Eigenvalues --- 0.42204 0.44216 0.46761 0.55314 0.63004 Eigenvalues --- 0.66550 0.73956 0.83781 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R8 1 0.30604 0.24472 0.19941 -0.19621 0.18908 R15 D31 A44 D50 A23 1 -0.18813 -0.18692 -0.17895 -0.17624 -0.17606 RFO step: Lambda0=1.916221335D-06 Lambda=-8.70175581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01699445 RMS(Int)= 0.00020167 Iteration 2 RMS(Cart)= 0.00026555 RMS(Int)= 0.00007184 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94329 0.00048 0.00000 0.00256 0.00251 2.94580 R2 2.03820 0.00057 0.00000 0.00091 0.00098 2.03918 R3 2.04964 0.00004 0.00000 0.00032 0.00032 2.04995 R4 2.87164 0.00009 0.00000 -0.00137 -0.00136 2.87028 R5 2.86943 0.00016 0.00000 0.00054 0.00052 2.86996 R6 2.04979 0.00005 0.00000 0.00020 0.00020 2.04999 R7 2.03866 0.00035 0.00000 0.00048 0.00037 2.03904 R8 2.58804 -0.00007 0.00000 0.00084 0.00083 2.58887 R9 2.02946 -0.00001 0.00000 0.00006 0.00006 2.02952 R10 2.64191 -0.00051 0.00000 -0.00114 -0.00113 2.64079 R11 2.02796 -0.00005 0.00000 -0.00001 -0.00001 2.02795 R12 2.02802 0.00000 0.00000 -0.00007 -0.00007 2.02796 R13 2.59055 -0.00032 0.00000 -0.00142 -0.00140 2.58915 R14 4.98891 0.00039 0.00000 0.07925 0.07930 5.06821 R15 6.22482 0.00042 0.00000 0.09743 0.09754 6.32236 R16 7.81018 -0.00032 0.00000 0.12765 0.12752 7.93769 R17 2.02957 0.00001 0.00000 -0.00002 -0.00002 2.02955 R18 2.00961 -0.00007 0.00000 -0.00024 -0.00024 2.00938 R19 2.59304 0.00138 0.00000 0.00203 0.00202 2.59506 R20 2.80055 -0.00036 0.00000 -0.00104 -0.00105 2.79950 R21 2.00945 -0.00007 0.00000 -0.00015 -0.00015 2.00930 R22 2.79594 0.00074 0.00000 0.00397 0.00398 2.79992 R23 2.63539 0.00015 0.00000 0.00166 0.00166 2.63705 R24 2.25058 0.00033 0.00000 0.00063 0.00063 2.25121 R25 2.63764 0.00036 0.00000 -0.00015 -0.00013 2.63750 R26 2.25262 -0.00100 0.00000 -0.00176 -0.00167 2.25096 A1 1.94659 -0.00019 0.00000 0.00205 0.00195 1.94854 A2 1.89537 0.00004 0.00000 -0.00152 -0.00140 1.89398 A3 1.96416 -0.00006 0.00000 0.00131 0.00122 1.96537 A4 1.85513 -0.00017 0.00000 -0.00062 -0.00064 1.85448 A5 1.94593 0.00050 0.00000 -0.00126 -0.00113 1.94481 A6 1.84995 -0.00014 0.00000 -0.00024 -0.00027 1.84968 A7 1.96663 -0.00026 0.00000 -0.00197 -0.00193 1.96469 A8 1.89507 0.00022 0.00000 -0.00058 -0.00052 1.89455 A9 1.95024 -0.00008 0.00000 -0.00141 -0.00162 1.94862 A10 1.85164 -0.00028 0.00000 -0.00151 -0.00156 1.85008 A11 1.93740 0.00051 0.00000 0.00685 0.00689 1.94429 A12 1.85619 -0.00012 0.00000 -0.00156 -0.00145 1.85474 A13 2.08739 -0.00001 0.00000 0.00007 0.00004 2.08743 A14 2.01923 0.00064 0.00000 0.00575 0.00574 2.02498 A15 2.10101 -0.00064 0.00000 -0.00627 -0.00624 2.09477 A16 2.07525 0.00016 0.00000 0.00179 0.00174 2.07699 A17 2.09689 0.00005 0.00000 -0.00099 -0.00097 2.09592 A18 2.08493 -0.00025 0.00000 -0.00160 -0.00158 2.08335 A19 2.08268 0.00005 0.00000 0.00089 0.00088 2.08356 A20 2.07773 0.00003 0.00000 -0.00104 -0.00105 2.07668 A21 2.09499 -0.00007 0.00000 0.00074 0.00075 2.09574 A22 2.17968 0.00004 0.00000 -0.01641 -0.01655 2.16313 A23 1.54039 0.00063 0.00000 -0.01582 -0.01590 1.52449 A24 1.55677 0.00026 0.00000 -0.01852 -0.01859 1.53818 A25 2.08848 0.00005 0.00000 -0.00083 -0.00083 2.08765 A26 2.02294 0.00010 0.00000 0.00119 0.00117 2.02412 A27 2.09553 -0.00018 0.00000 -0.00034 -0.00033 2.09521 A28 2.20660 0.00022 0.00000 0.00301 0.00302 2.20963 A29 2.09050 -0.00029 0.00000 -0.00163 -0.00162 2.08888 A30 1.88568 0.00008 0.00000 -0.00046 -0.00049 1.88520 A31 2.21093 -0.00003 0.00000 -0.00125 -0.00125 2.20968 A32 1.88506 -0.00030 0.00000 -0.00020 -0.00022 1.88484 A33 2.09156 0.00021 0.00000 -0.00153 -0.00154 2.09002 A34 1.86017 0.00009 0.00000 0.00164 0.00162 1.86179 A35 2.28770 0.00012 0.00000 0.00028 0.00029 2.28799 A36 2.13511 -0.00021 0.00000 -0.00188 -0.00188 2.13324 A37 1.44548 -0.00047 0.00000 -0.01820 -0.01815 1.42734 A38 0.85715 0.00072 0.00000 -0.00113 -0.00100 0.85615 A39 1.86257 -0.00022 0.00000 -0.00074 -0.00078 1.86179 A40 2.29020 -0.00002 0.00000 -0.00187 -0.00192 2.28829 A41 2.13018 0.00024 0.00000 0.00268 0.00275 2.13293 A42 1.92347 0.00034 0.00000 -0.00027 -0.00026 1.92321 A43 0.55779 0.00015 0.00000 -0.01494 -0.01488 0.54291 A44 1.15112 0.00059 0.00000 -0.02093 -0.02116 1.12996 D1 2.18584 0.00054 0.00000 0.01407 0.01409 2.19993 D2 -2.05150 0.00018 0.00000 0.01066 0.01070 -2.04081 D3 -0.00968 0.00012 0.00000 0.00757 0.00767 -0.00201 D4 -2.05875 0.00025 0.00000 0.01356 0.01358 -2.04517 D5 -0.01291 -0.00011 0.00000 0.01015 0.01018 -0.00272 D6 2.02892 -0.00017 0.00000 0.00706 0.00715 2.03607 D7 -0.01625 0.00007 0.00000 0.01307 0.01307 -0.00318 D8 2.02959 -0.00028 0.00000 0.00966 0.00967 2.03926 D9 -2.21177 -0.00034 0.00000 0.00658 0.00665 -2.20513 D10 -0.76130 -0.00010 0.00000 0.00005 0.00020 -0.76110 D11 -0.53180 -0.00018 0.00000 -0.00807 -0.00780 -0.53961 D12 -2.82419 0.00006 0.00000 0.00115 0.00121 -2.82298 D13 -2.59470 -0.00002 0.00000 -0.00697 -0.00679 -2.60149 D14 1.45077 0.00006 0.00000 0.00242 0.00247 1.45324 D15 1.68026 -0.00002 0.00000 -0.00570 -0.00553 1.67473 D16 -0.56084 -0.00012 0.00000 -0.00987 -0.00992 -0.57076 D17 2.98969 0.00000 0.00000 -0.00985 -0.00989 2.97980 D18 -2.76329 -0.00021 0.00000 -0.01265 -0.01260 -2.77589 D19 0.78724 -0.00010 0.00000 -0.01263 -0.01257 0.77468 D20 1.50848 -0.00019 0.00000 -0.01115 -0.01112 1.49737 D21 -1.22417 -0.00007 0.00000 -0.01112 -0.01108 -1.23526 D22 0.58399 -0.00001 0.00000 -0.00864 -0.00858 0.57540 D23 -2.96353 -0.00019 0.00000 -0.01126 -0.01119 -2.97472 D24 -1.48741 0.00004 0.00000 -0.00588 -0.00589 -1.49330 D25 1.24826 -0.00014 0.00000 -0.00850 -0.00850 1.23976 D26 2.78642 0.00009 0.00000 -0.00660 -0.00675 2.77968 D27 -0.76109 -0.00009 0.00000 -0.00922 -0.00935 -0.77044 D28 1.78230 -0.00039 0.00000 0.02829 0.02821 1.81050 D29 -0.42920 -0.00039 0.00000 0.02664 0.02662 -0.40258 D30 -2.43572 -0.00025 0.00000 0.02586 0.02581 -2.40991 D31 -0.60606 -0.00021 0.00000 -0.00334 -0.00338 -0.60944 D32 2.78032 0.00003 0.00000 0.00056 0.00056 2.78088 D33 2.96068 -0.00033 0.00000 -0.00350 -0.00355 2.95714 D34 0.06387 -0.00009 0.00000 0.00041 0.00039 0.06427 D35 -2.89980 0.00011 0.00000 0.00509 0.00512 -2.89467 D36 -0.00909 0.00011 0.00000 0.00783 0.00784 -0.00124 D37 -0.00128 -0.00008 0.00000 0.00129 0.00129 0.00001 D38 2.88943 -0.00008 0.00000 0.00403 0.00401 2.89344 D39 0.61076 0.00007 0.00000 -0.00147 -0.00142 0.60933 D40 -2.95689 0.00002 0.00000 -0.00115 -0.00111 -2.95800 D41 -2.78352 0.00009 0.00000 0.00131 0.00133 -2.78219 D42 -0.06799 0.00004 0.00000 0.00163 0.00165 -0.06634 D43 -1.36035 0.00002 0.00000 -0.01053 -0.01022 -1.37057 D44 -0.88987 -0.00102 0.00000 -0.03238 -0.03230 -0.92217 D45 -0.76845 -0.00104 0.00000 -0.00592 -0.00596 -0.77441 D46 -2.85431 -0.00076 0.00000 -0.02496 -0.02506 -2.87937 D47 0.92742 0.00000 0.00000 0.02153 0.02168 0.94910 D48 -0.00441 -0.00009 0.00000 0.00433 0.00434 -0.00008 D49 -2.68226 0.00014 0.00000 0.01148 0.01147 -2.67079 D50 2.66275 -0.00015 0.00000 0.00572 0.00574 2.66848 D51 -0.01510 0.00008 0.00000 0.01287 0.01287 -0.00223 D52 2.78621 0.00004 0.00000 -0.00674 -0.00674 2.77947 D53 -0.37706 0.00007 0.00000 -0.00496 -0.00496 -0.38202 D54 0.08190 -0.00006 0.00000 -0.00948 -0.00949 0.07242 D55 -3.08137 -0.00004 0.00000 -0.00770 -0.00770 -3.08907 D56 -0.81423 -0.00074 0.00000 -0.00042 -0.00040 -0.81462 D57 -0.05697 -0.00006 0.00000 -0.01175 -0.01175 -0.06872 D58 3.10822 -0.00025 0.00000 -0.01498 -0.01495 3.09327 D59 2.75373 -0.00047 0.00000 0.00609 0.00610 2.75983 D60 -2.77219 0.00021 0.00000 -0.00524 -0.00525 -2.77745 D61 0.39299 0.00002 0.00000 -0.00847 -0.00845 0.38454 D62 -0.11999 -0.00002 0.00000 0.00186 0.00186 -0.11813 D63 3.04095 -0.00005 0.00000 0.00024 0.00024 3.04119 D64 1.23449 0.00011 0.00000 -0.02208 -0.02202 1.21248 D65 0.11117 0.00005 0.00000 0.00562 0.00563 0.11680 D66 -3.05136 0.00021 0.00000 0.00842 0.00840 -3.04296 D67 1.66770 -0.00009 0.00000 0.01645 0.01642 1.68412 D68 -1.44723 -0.00030 0.00000 0.01285 0.01285 -1.43438 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.076745 0.001800 NO RMS Displacement 0.017095 0.001200 NO Predicted change in Energy=-4.442829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234565 -1.423195 0.732447 2 6 0 -2.672314 -0.863751 -0.609532 3 6 0 -2.859499 0.637809 -0.739049 4 6 0 -2.808453 1.425212 0.380866 5 6 0 -3.309689 0.923778 1.585099 6 1 0 -2.639539 1.058708 -1.702318 7 1 0 -1.601322 -1.034730 -0.632970 8 1 0 -3.080538 -1.386263 -1.460767 9 1 0 -3.931486 -2.230138 0.566375 10 1 0 -2.412567 -1.844204 1.301516 11 1 0 -2.606837 2.475443 0.291381 12 1 0 -3.485687 1.596160 2.402762 13 6 0 -3.838544 -0.339929 1.609237 14 1 0 -4.378444 -0.680517 2.472932 15 6 0 -5.609485 0.197635 0.314028 16 1 0 -6.031201 0.766956 1.106914 17 6 0 -5.117585 0.684547 -0.872039 18 1 0 -5.085130 1.703411 -1.174399 19 6 0 -6.068780 -1.191814 0.083564 20 6 0 -5.246049 -0.381572 -1.892915 21 8 0 -5.737122 -1.509761 -1.234102 22 8 0 -6.601739 -1.970998 0.810198 23 8 0 -4.990555 -0.386746 -3.056335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558849 0.000000 3 C 2.560022 1.518715 0.000000 4 C 2.901483 2.497754 1.369971 0.000000 5 C 2.498187 2.901364 2.384557 1.397444 0.000000 6 H 3.527319 2.211584 1.073976 2.121912 3.357739 7 H 2.163967 1.084808 2.095626 2.921702 3.416738 8 H 2.198926 1.079012 2.160232 3.371948 3.829634 9 H 1.079090 2.198928 3.328424 3.828472 3.372182 10 H 1.084789 2.163529 3.244078 3.419562 2.923520 11 H 3.973406 3.459212 2.121915 1.073145 2.139011 12 H 3.459699 3.973242 3.343879 2.139144 1.073148 13 C 1.518887 2.560746 2.725610 2.384472 1.370118 14 H 2.211180 3.527894 3.789723 3.357932 2.122321 15 C 2.905582 3.256759 2.977440 3.058953 2.726163 16 H 3.571856 4.109442 3.672050 3.368464 2.767649 17 C 3.250033 2.906112 2.262482 2.729551 3.059943 18 H 4.103208 3.568063 2.505688 2.771191 3.372661 19 C 2.916738 3.481952 3.784667 4.191294 3.787204 20 C 3.467502 2.916107 2.840099 3.791625 4.189273 21 O 3.183960 3.193817 3.624617 4.449640 4.445496 22 O 3.412329 4.322269 4.817718 5.109558 4.451718 23 O 4.302626 3.404206 3.310729 4.456356 5.107415 6 7 8 9 10 6 H 0.000000 7 H 2.569802 0.000000 8 H 2.496139 1.731157 0.000000 9 H 4.199119 2.880468 2.354898 0.000000 10 H 4.183471 2.248467 2.878559 1.731038 0.000000 11 H 2.446026 3.766537 4.266988 4.896203 4.440435 12 H 4.225695 4.437126 4.897535 4.267506 3.768346 13 C 3.789485 3.242747 3.330813 2.160808 2.095458 14 H 4.845761 4.181448 4.201979 2.497209 2.567305 15 C 3.691568 4.298942 3.471916 2.961999 3.919760 16 H 4.413646 5.088919 4.464946 3.699129 4.466602 17 C 2.640090 3.921374 2.963851 3.459950 4.293721 18 H 2.583651 4.464020 3.694114 4.453537 5.085107 19 C 4.473692 4.527282 3.369326 2.424716 3.908569 20 C 2.984062 3.911280 2.426024 3.345651 4.513568 21 O 4.051084 4.206169 2.669094 2.649713 4.194505 22 O 5.584880 5.288053 4.230609 2.693855 4.219790 23 O 3.074081 4.216572 2.681983 4.200446 5.268877 11 12 13 14 15 11 H 0.000000 12 H 2.450193 0.000000 13 C 3.343675 2.121939 0.000000 14 H 4.225854 2.446466 1.073993 0.000000 15 C 3.768928 3.290775 2.258932 2.635807 0.000000 16 H 3.912836 2.974296 2.507043 2.587042 1.063315 17 C 3.296167 3.770737 2.973589 3.687623 1.373246 18 H 2.981020 3.919924 3.671218 4.414243 2.181221 19 C 5.047476 4.452398 2.833256 2.971151 1.481429 20 C 4.460844 5.046102 3.774636 4.461248 2.310447 21 O 5.292224 5.286065 3.613542 4.034322 2.308289 22 O 5.999938 4.997065 3.306675 3.061547 2.435923 23 O 5.008138 5.999857 4.805922 5.570797 3.476194 16 17 18 19 20 16 H 0.000000 17 C 2.181225 0.000000 18 H 2.641285 1.063278 0.000000 19 C 2.210302 2.310558 3.306413 0.000000 20 C 3.306744 1.481654 2.211179 2.289072 0.000000 21 O 3.278762 2.308658 3.279197 1.395469 1.395707 22 O 2.812463 3.476284 4.442973 1.191289 3.416283 23 O 4.443717 2.436176 2.814140 3.416090 1.191155 21 22 23 21 O 0.000000 22 O 2.267038 0.000000 23 O 2.266949 4.478375 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 0.934209 -0.772619 -1.445382 2 6 0 0.948324 0.786146 -1.437345 3 6 0 1.383155 1.358209 -0.099376 4 6 0 2.303048 0.682822 0.658561 5 6 0 2.293151 -0.714562 0.650052 6 1 0 1.261556 2.418389 0.021687 7 1 0 1.680412 1.128373 -2.161041 8 1 0 -0.000080 1.194420 -1.750568 9 1 0 -0.022135 -1.160351 -1.760827 10 1 0 1.658202 -1.119942 -2.174744 11 1 0 2.861217 1.200560 1.414891 12 1 0 2.843787 -1.249525 1.399892 13 6 0 1.362649 -1.367279 -0.115031 14 1 0 1.226150 -2.427153 -0.007814 15 6 0 -0.388437 -0.688669 1.140341 16 1 0 -0.081140 -1.325943 1.934123 17 6 0 -0.383011 0.684562 1.143879 18 1 0 -0.070785 1.315313 1.940890 19 6 0 -1.443471 -1.140218 0.203517 20 6 0 -1.432616 1.148826 0.206817 21 8 0 -1.967601 0.007531 -0.392547 22 8 0 -1.828492 -2.232765 -0.074454 23 8 0 -1.806305 2.245552 -0.069584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023291 0.9007168 0.6864503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2568872461 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.006702 0.000702 -0.007787 Ang= 1.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590178 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0019 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 0.000048718 -0.000115891 0.000019479 2 6 -0.000087514 -0.000010804 0.000008628 3 6 -0.000042453 0.000019634 0.000005464 4 6 0.000016544 0.000057852 -0.000036641 5 6 -0.000054647 -0.000055114 0.000043223 6 1 -0.000023576 -0.000072440 -0.000035174 7 1 -0.000024487 -0.000009955 0.000026320 8 1 0.000056455 0.000039778 -0.000036152 9 1 0.000074741 0.000075489 0.000036018 10 1 -0.000016554 -0.000000956 -0.000005055 11 1 -0.000005879 0.000005082 -0.000022013 12 1 0.000034141 -0.000015351 0.000019384 13 6 -0.000017479 0.000005375 0.000059355 14 1 -0.000023591 -0.000010839 -0.000019257 15 6 0.000051256 0.000010847 -0.000103130 16 1 0.000032639 0.000047143 0.000002908 17 6 -0.000023797 -0.000079842 -0.000031906 18 1 -0.000028895 0.000008853 -0.000017603 19 6 -0.000127401 -0.000225751 0.000076709 20 6 0.000037700 0.000068943 0.000139332 21 8 0.000011638 0.000086482 0.000022656 22 8 0.000133607 0.000164526 -0.000140038 23 8 -0.000021168 0.000006940 -0.000012508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225751 RMS 0.000062735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252802 RMS 0.000046965 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.29441 0.00012 0.00348 0.00846 0.01385 Eigenvalues --- 0.01757 0.02090 0.02436 0.02488 0.02950 Eigenvalues --- 0.03339 0.03887 0.04328 0.04507 0.04740 Eigenvalues --- 0.05087 0.05435 0.05527 0.06398 0.07070 Eigenvalues --- 0.07191 0.07812 0.08756 0.09848 0.10403 Eigenvalues --- 0.10831 0.11327 0.12062 0.12196 0.12543 Eigenvalues --- 0.14341 0.16092 0.17639 0.18959 0.20156 Eigenvalues --- 0.20718 0.22354 0.23018 0.24334 0.25819 Eigenvalues --- 0.27561 0.29065 0.31680 0.33850 0.35079 Eigenvalues --- 0.35321 0.37774 0.39617 0.40204 0.40592 Eigenvalues --- 0.40625 0.40687 0.40740 0.40877 0.41050 Eigenvalues --- 0.42186 0.44215 0.46793 0.55123 0.62986 Eigenvalues --- 0.66552 0.73821 0.83310 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R19 R15 1 0.31303 0.24634 -0.20182 0.20088 -0.18945 R8 D31 A44 D50 R13 1 0.18877 -0.18136 -0.17887 -0.17727 0.17135 RFO step: Lambda0=4.095526801D-08 Lambda=-1.06918040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371833 RMS(Int)= 0.00034051 Iteration 2 RMS(Cart)= 0.00047229 RMS(Int)= 0.00012242 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94580 -0.00004 0.00000 -0.00128 -0.00124 2.94456 R2 2.03918 -0.00014 0.00000 -0.00035 -0.00016 2.03902 R3 2.04995 -0.00001 0.00000 -0.00009 -0.00009 2.04986 R4 2.87028 0.00001 0.00000 -0.00087 -0.00083 2.86945 R5 2.86996 -0.00004 0.00000 0.00133 0.00129 2.87125 R6 2.04999 -0.00002 0.00000 -0.00034 -0.00034 2.04965 R7 2.03904 -0.00006 0.00000 -0.00063 -0.00079 2.03825 R8 2.58887 0.00003 0.00000 0.00099 0.00095 2.58982 R9 2.02952 0.00000 0.00000 0.00002 0.00002 2.02954 R10 2.64079 0.00010 0.00000 0.00118 0.00118 2.64197 R11 2.02795 0.00001 0.00000 0.00004 0.00004 2.02799 R12 2.02796 0.00000 0.00000 0.00004 0.00004 2.02800 R13 2.58915 -0.00002 0.00000 0.00004 0.00008 2.58923 R14 5.06821 -0.00003 0.00000 0.06893 0.06914 5.13735 R15 6.32236 0.00004 0.00000 0.12968 0.12979 6.45215 R16 7.93769 0.00005 0.00000 0.16357 0.16331 8.10100 R17 2.02955 0.00000 0.00000 -0.00011 -0.00011 2.02944 R18 2.00938 0.00001 0.00000 -0.00002 -0.00002 2.00936 R19 2.59506 -0.00013 0.00000 -0.00101 -0.00102 2.59404 R20 2.79950 0.00004 0.00000 0.00043 0.00041 2.79990 R21 2.00930 0.00001 0.00000 0.00030 0.00030 2.00960 R22 2.79992 -0.00015 0.00000 -0.00284 -0.00282 2.79710 R23 2.63705 -0.00006 0.00000 0.00023 0.00022 2.63728 R24 2.25121 -0.00025 0.00000 -0.00113 -0.00113 2.25008 R25 2.63750 -0.00007 0.00000 -0.00105 -0.00103 2.63647 R26 2.25096 -0.00003 0.00000 0.00059 0.00071 2.25166 A1 1.94854 -0.00001 0.00000 0.00285 0.00283 1.95137 A2 1.89398 0.00001 0.00000 0.00046 0.00068 1.89465 A3 1.96537 0.00003 0.00000 -0.00215 -0.00239 1.96299 A4 1.85448 0.00003 0.00000 0.00033 0.00023 1.85471 A5 1.94481 -0.00006 0.00000 -0.00239 -0.00221 1.94260 A6 1.84968 0.00000 0.00000 0.00104 0.00100 1.85068 A7 1.96469 0.00001 0.00000 0.00272 0.00280 1.96749 A8 1.89455 -0.00003 0.00000 -0.00184 -0.00178 1.89277 A9 1.94862 0.00004 0.00000 -0.00026 -0.00047 1.94815 A10 1.85008 0.00004 0.00000 -0.00071 -0.00075 1.84933 A11 1.94429 -0.00006 0.00000 -0.00019 -0.00023 1.94406 A12 1.85474 0.00000 0.00000 0.00002 0.00021 1.85495 A13 2.08743 0.00000 0.00000 0.00045 0.00041 2.08785 A14 2.02498 -0.00007 0.00000 -0.00559 -0.00559 2.01939 A15 2.09477 0.00007 0.00000 0.00538 0.00542 2.10019 A16 2.07699 -0.00001 0.00000 -0.00165 -0.00173 2.07526 A17 2.09592 -0.00001 0.00000 -0.00016 -0.00013 2.09580 A18 2.08335 0.00003 0.00000 0.00166 0.00169 2.08504 A19 2.08356 0.00001 0.00000 -0.00063 -0.00064 2.08292 A20 2.07668 -0.00001 0.00000 0.00105 0.00105 2.07773 A21 2.09574 0.00000 0.00000 0.00030 0.00030 2.09604 A22 2.16313 -0.00003 0.00000 -0.01294 -0.01315 2.14998 A23 1.52449 -0.00005 0.00000 -0.02424 -0.02432 1.50017 A24 1.53818 -0.00002 0.00000 -0.02731 -0.02734 1.51084 A25 2.08765 -0.00002 0.00000 -0.00088 -0.00084 2.08681 A26 2.02412 -0.00001 0.00000 0.00055 0.00051 2.02463 A27 2.09521 0.00003 0.00000 0.00065 0.00064 2.09585 A28 2.20963 -0.00004 0.00000 -0.00081 -0.00080 2.20882 A29 2.08888 0.00005 0.00000 0.00321 0.00322 2.09211 A30 1.88520 -0.00001 0.00000 -0.00124 -0.00127 1.88393 A31 2.20968 0.00001 0.00000 -0.00106 -0.00106 2.20862 A32 1.88484 0.00001 0.00000 0.00185 0.00187 1.88671 A33 2.09002 -0.00001 0.00000 -0.00167 -0.00168 2.08834 A34 1.86179 -0.00003 0.00000 -0.00027 -0.00030 1.86150 A35 2.28799 0.00000 0.00000 0.00067 0.00068 2.28867 A36 2.13324 0.00003 0.00000 -0.00041 -0.00040 2.13284 A37 1.42734 0.00006 0.00000 -0.01778 -0.01767 1.40967 A38 0.85615 -0.00007 0.00000 -0.00684 -0.00660 0.84955 A39 1.86179 0.00005 0.00000 -0.00082 -0.00089 1.86090 A40 2.28829 -0.00005 0.00000 0.00067 0.00059 2.28888 A41 2.13293 -0.00001 0.00000 0.00018 0.00032 2.13326 A42 1.92321 -0.00003 0.00000 0.00034 0.00037 1.92358 A43 0.54291 -0.00002 0.00000 -0.02189 -0.02185 0.52107 A44 1.12996 -0.00006 0.00000 -0.02802 -0.02834 1.10162 D1 2.19993 -0.00007 0.00000 0.01552 0.01556 2.21550 D2 -2.04081 -0.00004 0.00000 0.01508 0.01514 -2.02566 D3 -0.00201 -0.00004 0.00000 0.01382 0.01403 0.01202 D4 -2.04517 -0.00003 0.00000 0.01785 0.01790 -2.02727 D5 -0.00272 0.00001 0.00000 0.01740 0.01748 0.01475 D6 2.03607 0.00000 0.00000 0.01615 0.01637 2.05244 D7 -0.00318 -0.00001 0.00000 0.01815 0.01816 0.01497 D8 2.03926 0.00003 0.00000 0.01771 0.01774 2.05700 D9 -2.20513 0.00003 0.00000 0.01645 0.01663 -2.18850 D10 -0.76110 0.00004 0.00000 0.00550 0.00581 -0.75529 D11 -0.53961 0.00003 0.00000 -0.00352 -0.00300 -0.54260 D12 -2.82298 0.00001 0.00000 0.00320 0.00331 -2.81967 D13 -2.60149 0.00000 0.00000 -0.00583 -0.00550 -2.60699 D14 1.45324 0.00002 0.00000 0.00298 0.00311 1.45634 D15 1.67473 0.00001 0.00000 -0.00604 -0.00570 1.66903 D16 -0.57076 -0.00001 0.00000 -0.01370 -0.01375 -0.58451 D17 2.97980 -0.00003 0.00000 -0.01468 -0.01471 2.96509 D18 -2.77589 0.00003 0.00000 -0.01388 -0.01388 -2.78976 D19 0.77468 0.00001 0.00000 -0.01487 -0.01485 0.75983 D20 1.49737 0.00002 0.00000 -0.01367 -0.01361 1.48376 D21 -1.23526 0.00000 0.00000 -0.01466 -0.01458 -1.24984 D22 0.57540 0.00001 0.00000 -0.01264 -0.01258 0.56282 D23 -2.97472 0.00002 0.00000 -0.01078 -0.01070 -2.98542 D24 -1.49330 0.00001 0.00000 -0.01146 -0.01149 -1.50479 D25 1.23976 0.00003 0.00000 -0.00960 -0.00961 1.23015 D26 2.77968 0.00002 0.00000 -0.01099 -0.01119 2.76849 D27 -0.77044 0.00004 0.00000 -0.00913 -0.00931 -0.77975 D28 1.81050 0.00005 0.00000 0.04459 0.04450 1.85500 D29 -0.40258 0.00005 0.00000 0.04132 0.04133 -0.36125 D30 -2.40991 0.00003 0.00000 0.04224 0.04223 -2.36768 D31 -0.60944 0.00001 0.00000 0.00025 0.00020 -0.60924 D32 2.78088 -0.00001 0.00000 0.00070 0.00070 2.78158 D33 2.95714 0.00003 0.00000 0.00095 0.00088 2.95802 D34 0.06427 0.00001 0.00000 0.00140 0.00138 0.06564 D35 -2.89467 -0.00003 0.00000 0.00348 0.00354 -2.89113 D36 -0.00124 -0.00002 0.00000 0.00676 0.00679 0.00555 D37 0.00001 -0.00001 0.00000 0.00278 0.00278 0.00280 D38 2.89344 -0.00001 0.00000 0.00606 0.00604 2.89948 D39 0.60933 0.00000 0.00000 0.00100 0.00108 0.61041 D40 -2.95800 0.00001 0.00000 0.00199 0.00204 -2.95596 D41 -2.78219 0.00001 0.00000 0.00418 0.00422 -2.77797 D42 -0.06634 0.00002 0.00000 0.00516 0.00518 -0.06116 D43 -1.37057 0.00004 0.00000 -0.01936 -0.01885 -1.38942 D44 -0.92217 0.00013 0.00000 -0.04287 -0.04264 -0.96481 D45 -0.77441 0.00015 0.00000 -0.01404 -0.01406 -0.78847 D46 -2.87937 0.00009 0.00000 -0.03693 -0.03711 -2.91647 D47 0.94910 0.00003 0.00000 0.02483 0.02512 0.97422 D48 -0.00008 -0.00002 0.00000 0.00565 0.00566 0.00558 D49 -2.67079 -0.00003 0.00000 0.00791 0.00792 -2.66287 D50 2.66848 0.00000 0.00000 0.00911 0.00911 2.67759 D51 -0.00223 -0.00001 0.00000 0.01137 0.01137 0.00914 D52 2.77947 0.00000 0.00000 -0.00666 -0.00665 2.77282 D53 -0.38202 -0.00001 0.00000 -0.00729 -0.00729 -0.38931 D54 0.07242 0.00000 0.00000 -0.00866 -0.00865 0.06377 D55 -3.08907 -0.00001 0.00000 -0.00929 -0.00929 -3.09836 D56 -0.81462 0.00008 0.00000 0.00809 0.00803 -0.80660 D57 -0.06872 0.00001 0.00000 -0.01013 -0.01014 -0.07886 D58 3.09327 0.00001 0.00000 -0.01214 -0.01209 3.08118 D59 2.75983 0.00006 0.00000 0.01006 0.01001 2.76984 D60 -2.77745 -0.00001 0.00000 -0.00816 -0.00816 -2.78561 D61 0.38454 -0.00001 0.00000 -0.01017 -0.01011 0.37443 D62 -0.11813 0.00001 0.00000 0.00211 0.00211 -0.11601 D63 3.04119 0.00002 0.00000 0.00266 0.00267 3.04386 D64 1.21248 -0.00002 0.00000 -0.02717 -0.02713 1.18535 D65 0.11680 0.00000 0.00000 0.00462 0.00462 0.12142 D66 -3.04296 0.00000 0.00000 0.00642 0.00636 -3.03660 D67 1.68412 0.00002 0.00000 0.02888 0.02888 1.71300 D68 -1.43438 0.00002 0.00000 0.02661 0.02668 -1.40770 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.105598 0.001800 NO RMS Displacement 0.023843 0.001200 NO Predicted change in Energy=-5.784517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230135 -1.423866 0.755710 2 6 0 -2.688815 -0.877788 -0.599552 3 6 0 -2.869127 0.624198 -0.741327 4 6 0 -2.809098 1.421758 0.371549 5 6 0 -3.307982 0.931402 1.582032 6 1 0 -2.651797 1.029879 -1.711708 7 1 0 -1.619423 -1.054742 -0.638325 8 1 0 -3.113307 -1.405839 -1.438800 9 1 0 -3.922333 -2.238944 0.611627 10 1 0 -2.398030 -1.828374 1.321960 11 1 0 -2.603297 2.470235 0.271429 12 1 0 -3.480623 1.611722 2.393852 13 6 0 -3.835289 -0.332630 1.620966 14 1 0 -4.374799 -0.664368 2.488269 15 6 0 -5.608186 0.187743 0.311197 16 1 0 -6.035498 0.742960 1.111046 17 6 0 -5.118921 0.695310 -0.866648 18 1 0 -5.090550 1.719495 -1.151489 19 6 0 -6.050839 -1.203675 0.059636 20 6 0 -5.246189 -0.350649 -1.906191 21 8 0 -5.721741 -1.494835 -1.264970 22 8 0 -6.569223 -2.002083 0.774877 23 8 0 -5.001928 -0.330866 -3.072247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558192 0.000000 3 C 2.562423 1.519400 0.000000 4 C 2.902142 2.499083 1.370473 0.000000 5 C 2.497230 2.901007 2.384316 1.398071 0.000000 6 H 3.527534 2.208497 1.073988 2.125623 3.359911 7 H 2.161939 1.084627 2.095521 2.927153 3.424322 8 H 2.197691 1.078595 2.160357 3.371233 3.824397 9 H 1.079003 2.200288 3.337261 3.833753 3.371973 10 H 1.084742 2.163418 3.239474 3.411101 2.917535 11 H 3.973850 3.460517 2.122308 1.073165 2.140624 12 H 3.458475 3.973045 3.343423 2.139332 1.073169 13 C 1.518446 2.557792 2.725696 2.385788 1.370162 14 H 2.211075 3.524589 3.789161 3.359143 2.122698 15 C 2.906888 3.238448 2.966604 3.059628 2.731114 16 H 3.562507 4.093074 3.670326 3.378946 2.774289 17 C 3.269628 2.907128 2.254404 2.719585 3.054713 18 H 4.120591 3.580341 2.510503 2.759224 3.357197 19 C 2.913653 3.441502 3.755789 4.183189 3.794668 20 C 3.507418 2.919819 2.820932 3.777424 4.191419 21 O 3.208782 3.165781 3.591923 4.434884 4.451772 22 O 3.388836 4.267396 4.784030 5.101363 4.460104 23 O 4.357425 3.429845 3.300633 4.442964 5.111270 6 7 8 9 10 6 H 0.000000 7 H 2.561951 0.000000 8 H 2.494032 1.730814 0.000000 9 H 4.206823 2.875432 2.356446 0.000000 10 H 4.175782 2.246654 2.883045 1.731080 0.000000 11 H 2.451491 3.771091 4.267194 4.902240 4.429874 12 H 4.228608 4.446143 4.891811 4.266035 3.762341 13 C 3.789961 3.245906 3.321928 2.158790 2.095798 14 H 4.845516 4.185699 4.190824 2.491144 2.573479 15 C 3.679888 4.284342 3.438955 2.970045 3.923196 16 H 4.415846 5.078754 4.433762 3.688717 4.459530 17 C 2.629214 3.919349 2.960520 3.496708 4.308391 18 H 2.595561 4.473081 3.709414 4.488045 5.094604 19 C 4.436205 4.488516 3.303827 2.430435 3.914936 20 C 2.945259 3.905977 2.425091 3.414331 4.551553 21 O 3.999789 4.173174 2.615735 2.704291 4.224987 22 O 5.542755 5.234034 4.147196 2.662477 4.210502 23 O 3.037402 4.229576 2.718568 4.286866 5.322769 11 12 13 14 15 11 H 0.000000 12 H 2.451821 0.000000 13 C 3.345909 2.122179 0.000000 14 H 4.228278 2.447254 1.073934 0.000000 15 C 3.773686 3.300256 2.264828 2.643290 0.000000 16 H 3.932993 2.987930 2.501565 2.575895 1.063306 17 C 3.282368 3.762272 2.982046 3.695661 1.372706 18 H 2.962218 3.895244 3.670614 4.409415 2.180289 19 C 5.042620 4.470015 2.846952 2.999704 1.481644 20 C 4.436698 5.045641 3.798921 4.490993 2.310350 21 O 5.273234 5.297196 3.638413 4.073173 2.308303 22 O 5.998638 5.021963 3.313207 3.088801 2.435966 23 O 4.977928 5.997188 4.836042 5.605699 3.476233 16 17 18 19 20 16 H 0.000000 17 C 2.180288 0.000000 18 H 2.639244 1.063435 0.000000 19 C 2.212484 2.309246 3.306645 0.000000 20 C 3.304952 1.480161 2.208913 2.289015 0.000000 21 O 3.278966 2.306249 3.277681 1.395586 1.395161 22 O 2.816582 3.474753 4.443816 1.190693 3.415521 23 O 4.440868 2.435445 2.810898 3.416240 1.191529 21 22 23 21 O 0.000000 22 O 2.266386 0.000000 23 O 2.266981 4.477694 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 0.973932 -0.809518 -1.422958 2 6 0 0.911912 0.747000 -1.459922 3 6 0 1.326598 1.382466 -0.143566 4 6 0 2.273445 0.770402 0.635572 5 6 0 2.316189 -0.626462 0.674896 6 1 0 1.160326 2.440543 -0.064337 7 1 0 1.622295 1.101342 -2.198984 8 1 0 -0.056676 1.098687 -1.778548 9 1 0 0.041770 -1.255277 -1.733799 10 1 0 1.722021 -1.142172 -2.134555 11 1 0 2.811585 1.335921 1.371966 12 1 0 2.885102 -1.113757 1.443384 13 6 0 1.415643 -1.340803 -0.070809 14 1 0 1.317574 -2.400456 0.073599 15 6 0 -0.372871 -0.676674 1.149681 16 1 0 -0.053374 -1.295104 1.953476 17 6 0 -0.398962 0.695699 1.134374 18 1 0 -0.099009 1.343564 1.922532 19 6 0 -1.411668 -1.163399 0.211988 20 6 0 -1.461737 1.125024 0.197856 21 8 0 -1.964684 -0.034176 -0.393560 22 8 0 -1.765421 -2.267124 -0.060775 23 8 0 -1.868207 2.209336 -0.082841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022769 0.9015042 0.6870889 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4421911655 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.010740 0.000224 -0.013233 Ang= 1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603568720 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0019 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 -0.000255735 0.000365040 0.000151271 2 6 0.000100801 -0.000054565 -0.000182367 3 6 0.000005971 -0.000348352 0.000032262 4 6 0.000102348 -0.000422399 0.000167318 5 6 0.000310656 0.000232822 -0.000216583 6 1 0.000082435 0.000551383 0.000244567 7 1 0.000068766 0.000065728 -0.000158285 8 1 -0.000026236 -0.000239852 -0.000105448 9 1 -0.000038839 -0.000042543 -0.000131805 10 1 0.000035139 0.000016962 0.000056162 11 1 -0.000088383 -0.000023573 0.000103943 12 1 -0.000082238 0.000008589 -0.000027093 13 6 0.000018017 0.000222877 -0.000286106 14 1 0.000020635 0.000098399 0.000053963 15 6 -0.000411959 -0.000269857 0.000632968 16 1 -0.000139805 -0.000149478 -0.000030372 17 6 0.000558437 0.000632602 -0.000071544 18 1 0.000042166 -0.000037439 0.000043914 19 6 0.000383192 0.000932650 -0.000323926 20 6 -0.000210032 -0.000577877 -0.001039452 21 8 -0.000093767 -0.000327948 -0.000186815 22 8 -0.000454789 -0.000702065 0.000569569 23 8 0.000073219 0.000068899 0.000703859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039452 RMS 0.000321798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010899 RMS 0.000224124 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.29259 0.00023 0.00349 0.00909 0.01363 Eigenvalues --- 0.01721 0.02087 0.02430 0.02470 0.02913 Eigenvalues --- 0.03360 0.03882 0.04323 0.04500 0.04736 Eigenvalues --- 0.05073 0.05420 0.05529 0.06368 0.07083 Eigenvalues --- 0.07178 0.07861 0.08886 0.09889 0.10408 Eigenvalues --- 0.10847 0.11276 0.12072 0.12218 0.12504 Eigenvalues --- 0.14293 0.16064 0.17580 0.18903 0.20102 Eigenvalues --- 0.20723 0.22337 0.23005 0.24271 0.25826 Eigenvalues --- 0.27512 0.28980 0.31650 0.33831 0.35090 Eigenvalues --- 0.35294 0.37751 0.39615 0.40201 0.40592 Eigenvalues --- 0.40623 0.40685 0.40740 0.40876 0.41048 Eigenvalues --- 0.42144 0.44221 0.46805 0.54944 0.62925 Eigenvalues --- 0.66617 0.73716 0.82799 Eigenvectors required to have negative eigenvalues: D45 D59 D64 R19 R8 1 -0.30944 -0.24317 0.20348 -0.20163 -0.18978 R15 D31 R13 A44 D50 1 0.18253 0.18175 -0.17311 0.17249 0.17116 RFO step: Lambda0=2.230733475D-07 Lambda=-4.53721598D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01615053 RMS(Int)= 0.00015322 Iteration 2 RMS(Cart)= 0.00021370 RMS(Int)= 0.00005297 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94456 0.00030 0.00000 0.00134 0.00135 2.94590 R2 2.03902 0.00034 0.00000 0.00010 0.00018 2.03920 R3 2.04986 0.00005 0.00000 0.00011 0.00011 2.04998 R4 2.86945 0.00005 0.00000 0.00062 0.00064 2.87008 R5 2.87125 0.00015 0.00000 -0.00085 -0.00087 2.87038 R6 2.04965 0.00006 0.00000 0.00029 0.00029 2.04993 R7 2.03825 0.00027 0.00000 0.00087 0.00080 2.03905 R8 2.58982 -0.00019 0.00000 -0.00090 -0.00091 2.58891 R9 2.02954 0.00000 0.00000 0.00001 0.00001 2.02955 R10 2.64197 -0.00062 0.00000 -0.00108 -0.00108 2.64090 R11 2.02799 -0.00005 0.00000 -0.00003 -0.00003 2.02795 R12 2.02800 0.00000 0.00000 -0.00004 -0.00004 2.02796 R13 2.58923 -0.00014 0.00000 -0.00055 -0.00053 2.58870 R14 5.13735 0.00000 0.00000 -0.05140 -0.05131 5.08603 R15 6.45215 -0.00002 0.00000 -0.08517 -0.08512 6.36703 R16 8.10100 -0.00027 0.00000 -0.10862 -0.10873 7.99227 R17 2.02944 0.00000 0.00000 0.00008 0.00008 2.02952 R18 2.00936 -0.00004 0.00000 0.00000 0.00000 2.00936 R19 2.59404 0.00085 0.00000 0.00084 0.00083 2.59487 R20 2.79990 -0.00015 0.00000 -0.00029 -0.00030 2.79960 R21 2.00960 -0.00005 0.00000 -0.00027 -0.00027 2.00934 R22 2.79710 0.00067 0.00000 0.00260 0.00261 2.79971 R23 2.63728 0.00022 0.00000 0.00002 0.00002 2.63730 R24 2.25008 0.00101 0.00000 0.00105 0.00105 2.25114 R25 2.63647 0.00027 0.00000 0.00069 0.00070 2.63717 R26 2.25166 -0.00035 0.00000 -0.00087 -0.00081 2.25085 A1 1.95137 -0.00011 0.00000 -0.00191 -0.00192 1.94945 A2 1.89465 0.00004 0.00000 -0.00069 -0.00060 1.89405 A3 1.96299 -0.00005 0.00000 0.00230 0.00220 1.96519 A4 1.85471 -0.00013 0.00000 -0.00028 -0.00032 1.85440 A5 1.94260 0.00033 0.00000 0.00151 0.00160 1.94419 A6 1.85068 -0.00009 0.00000 -0.00112 -0.00113 1.84955 A7 1.96749 -0.00026 0.00000 -0.00279 -0.00275 1.96474 A8 1.89277 0.00019 0.00000 0.00148 0.00150 1.89427 A9 1.94815 -0.00003 0.00000 0.00071 0.00060 1.94875 A10 1.84933 -0.00015 0.00000 0.00041 0.00039 1.84972 A11 1.94406 0.00035 0.00000 0.00098 0.00097 1.94502 A12 1.85495 -0.00009 0.00000 -0.00064 -0.00056 1.85439 A13 2.08785 0.00003 0.00000 0.00007 0.00005 2.08790 A14 2.01939 0.00051 0.00000 0.00525 0.00524 2.02463 A15 2.10019 -0.00056 0.00000 -0.00549 -0.00547 2.09472 A16 2.07526 0.00019 0.00000 0.00181 0.00177 2.07703 A17 2.09580 0.00002 0.00000 -0.00019 -0.00017 2.09562 A18 2.08504 -0.00024 0.00000 -0.00173 -0.00171 2.08333 A19 2.08292 0.00002 0.00000 0.00060 0.00059 2.08351 A20 2.07773 -0.00003 0.00000 -0.00113 -0.00113 2.07661 A21 2.09604 0.00000 0.00000 -0.00003 -0.00003 2.09601 A22 2.14998 0.00006 0.00000 0.00950 0.00941 2.15939 A23 1.50017 0.00033 0.00000 0.01538 0.01534 1.51552 A24 1.51084 0.00014 0.00000 0.01714 0.01713 1.52797 A25 2.08681 0.00004 0.00000 0.00025 0.00026 2.08708 A26 2.02463 0.00008 0.00000 -0.00019 -0.00021 2.02442 A27 2.09585 -0.00016 0.00000 -0.00048 -0.00049 2.09536 A28 2.20882 0.00012 0.00000 0.00088 0.00088 2.20970 A29 2.09211 -0.00018 0.00000 -0.00245 -0.00245 2.08966 A30 1.88393 0.00005 0.00000 0.00095 0.00094 1.88487 A31 2.20862 0.00001 0.00000 0.00097 0.00097 2.20958 A32 1.88671 -0.00020 0.00000 -0.00150 -0.00150 1.88521 A33 2.08834 0.00012 0.00000 0.00137 0.00136 2.08971 A34 1.86150 0.00011 0.00000 0.00045 0.00044 1.86194 A35 2.28867 -0.00001 0.00000 -0.00060 -0.00060 2.28808 A36 2.13284 -0.00011 0.00000 0.00015 0.00016 2.13299 A37 1.40967 -0.00031 0.00000 0.01187 0.01191 1.42158 A38 0.84955 0.00039 0.00000 0.00496 0.00508 0.85463 A39 1.86090 -0.00012 0.00000 0.00078 0.00075 1.86165 A40 2.28888 0.00001 0.00000 -0.00096 -0.00101 2.28787 A41 2.13326 0.00011 0.00000 0.00015 0.00023 2.13349 A42 1.92358 0.00015 0.00000 -0.00041 -0.00039 1.92318 A43 0.52107 0.00010 0.00000 0.01429 0.01432 0.53538 A44 1.10162 0.00030 0.00000 0.01988 0.01975 1.12137 D1 2.21550 0.00036 0.00000 -0.00798 -0.00796 2.20754 D2 -2.02566 0.00014 0.00000 -0.00817 -0.00814 -2.03380 D3 0.01202 0.00012 0.00000 -0.00764 -0.00755 0.00447 D4 -2.02727 0.00016 0.00000 -0.00985 -0.00983 -2.03710 D5 0.01475 -0.00006 0.00000 -0.01004 -0.01001 0.00475 D6 2.05244 -0.00007 0.00000 -0.00951 -0.00942 2.04302 D7 0.01497 0.00004 0.00000 -0.01031 -0.01031 0.00466 D8 2.05700 -0.00018 0.00000 -0.01050 -0.01049 2.04651 D9 -2.18850 -0.00019 0.00000 -0.00997 -0.00990 -2.19840 D10 -0.75529 -0.00009 0.00000 -0.00440 -0.00427 -0.75955 D11 -0.54260 -0.00011 0.00000 0.00148 0.00169 -0.54091 D12 -2.81967 0.00001 0.00000 -0.00235 -0.00230 -2.82197 D13 -2.60699 -0.00002 0.00000 0.00352 0.00366 -2.60333 D14 1.45634 0.00002 0.00000 -0.00163 -0.00158 1.45477 D15 1.66903 0.00000 0.00000 0.00424 0.00438 1.67341 D16 -0.58451 -0.00010 0.00000 0.00778 0.00775 -0.57675 D17 2.96509 0.00004 0.00000 0.00899 0.00897 2.97406 D18 -2.78976 -0.00017 0.00000 0.00730 0.00731 -2.78245 D19 0.75983 -0.00004 0.00000 0.00851 0.00853 0.76836 D20 1.48376 -0.00014 0.00000 0.00750 0.00753 1.49129 D21 -1.24984 0.00000 0.00000 0.00871 0.00875 -1.24109 D22 0.56282 0.00000 0.00000 0.00703 0.00705 0.56987 D23 -2.98542 -0.00017 0.00000 0.00531 0.00535 -2.98007 D24 -1.50479 0.00001 0.00000 0.00651 0.00650 -1.49829 D25 1.23015 -0.00017 0.00000 0.00479 0.00479 1.23494 D26 2.76849 0.00004 0.00000 0.00655 0.00646 2.77495 D27 -0.77975 -0.00014 0.00000 0.00483 0.00475 -0.77500 D28 1.85500 -0.00027 0.00000 -0.02899 -0.02902 1.82598 D29 -0.36125 -0.00017 0.00000 -0.02660 -0.02659 -0.38784 D30 -2.36768 -0.00011 0.00000 -0.02721 -0.02722 -2.39490 D31 -0.60924 -0.00015 0.00000 -0.00034 -0.00036 -0.60960 D32 2.78158 0.00002 0.00000 0.00038 0.00038 2.78196 D33 2.95802 -0.00023 0.00000 -0.00113 -0.00116 2.95685 D34 0.06564 -0.00005 0.00000 -0.00041 -0.00042 0.06523 D35 -2.89113 0.00012 0.00000 -0.00147 -0.00144 -2.89257 D36 0.00555 0.00004 0.00000 -0.00400 -0.00399 0.00156 D37 0.00280 -0.00001 0.00000 -0.00196 -0.00196 0.00084 D38 2.89948 -0.00010 0.00000 -0.00450 -0.00451 2.89497 D39 0.61041 0.00010 0.00000 -0.00075 -0.00072 0.60970 D40 -2.95596 0.00002 0.00000 -0.00194 -0.00191 -2.95788 D41 -2.77797 0.00002 0.00000 -0.00322 -0.00320 -2.78117 D42 -0.06116 -0.00006 0.00000 -0.00440 -0.00439 -0.06555 D43 -1.38942 0.00001 0.00000 0.01149 0.01170 -1.37773 D44 -0.96481 -0.00060 0.00000 0.02671 0.02682 -0.93799 D45 -0.78847 -0.00056 0.00000 0.00948 0.00949 -0.77898 D46 -2.91647 -0.00044 0.00000 0.02546 0.02537 -2.89110 D47 0.97422 0.00000 0.00000 -0.01616 -0.01602 0.95820 D48 0.00558 0.00001 0.00000 -0.00331 -0.00331 0.00228 D49 -2.66287 0.00014 0.00000 -0.00543 -0.00542 -2.66829 D50 2.67759 -0.00007 0.00000 -0.00538 -0.00538 2.67221 D51 0.00914 0.00006 0.00000 -0.00750 -0.00750 0.00164 D52 2.77282 -0.00002 0.00000 0.00440 0.00441 2.77723 D53 -0.38931 0.00000 0.00000 0.00482 0.00482 -0.38449 D54 0.06377 -0.00003 0.00000 0.00533 0.00534 0.06911 D55 -3.09836 -0.00001 0.00000 0.00575 0.00575 -3.09261 D56 -0.80660 -0.00040 0.00000 -0.00592 -0.00595 -0.81254 D57 -0.07886 -0.00006 0.00000 0.00704 0.00704 -0.07182 D58 3.08118 -0.00009 0.00000 0.00884 0.00886 3.09004 D59 2.76984 -0.00026 0.00000 -0.00781 -0.00784 2.76200 D60 -2.78561 0.00009 0.00000 0.00515 0.00515 -2.78046 D61 0.37443 0.00005 0.00000 0.00695 0.00697 0.38140 D62 -0.11601 -0.00003 0.00000 -0.00079 -0.00079 -0.11681 D63 3.04386 -0.00005 0.00000 -0.00115 -0.00115 3.04271 D64 1.18535 0.00003 0.00000 0.01817 0.01817 1.20353 D65 0.12142 0.00005 0.00000 -0.00365 -0.00365 0.11777 D66 -3.03660 0.00008 0.00000 -0.00527 -0.00529 -3.04189 D67 1.71300 -0.00013 0.00000 -0.01982 -0.01981 1.69320 D68 -1.40770 -0.00017 0.00000 -0.01779 -0.01775 -1.42544 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.072000 0.001800 NO RMS Displacement 0.016090 0.001200 NO Predicted change in Energy=-2.324971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232805 -1.422869 0.740120 2 6 0 -2.678056 -0.868582 -0.607175 3 6 0 -2.861920 0.633365 -0.739559 4 6 0 -2.807699 1.423474 0.378323 5 6 0 -3.308780 0.926324 1.584463 6 1 0 -2.642282 1.051416 -1.704158 7 1 0 -1.607674 -1.042204 -0.636847 8 1 0 -3.092559 -1.392887 -1.454270 9 1 0 -3.927470 -2.233397 0.582197 10 1 0 -2.406911 -1.837301 1.308397 11 1 0 -2.604761 2.473166 0.285549 12 1 0 -3.484018 1.601562 2.399933 13 6 0 -3.837530 -0.337076 1.613080 14 1 0 -4.377440 -0.674748 2.477890 15 6 0 -5.610099 0.194333 0.312933 16 1 0 -6.033976 0.758797 1.108123 17 6 0 -5.118503 0.687981 -0.870359 18 1 0 -5.086674 1.708547 -1.167051 19 6 0 -6.063695 -1.195892 0.075621 20 6 0 -5.246301 -0.372118 -1.897408 21 8 0 -5.732885 -1.505399 -1.244403 22 8 0 -6.591825 -1.981482 0.798810 23 8 0 -4.993267 -0.368967 -3.061316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558905 0.000000 3 C 2.560294 1.518939 0.000000 4 C 2.900565 2.498306 1.369990 0.000000 5 C 2.497477 2.902202 2.384656 1.397502 0.000000 6 H 3.527789 2.211570 1.073992 2.121913 3.357810 7 H 2.163791 1.084778 2.095523 2.924072 3.420976 8 H 2.199071 1.079016 2.160949 3.372155 3.828757 9 H 1.079098 2.199628 3.331780 3.829902 3.372113 10 H 1.084801 2.163644 3.241196 3.414428 2.920138 11 H 3.972425 3.459712 2.121755 1.073147 2.139051 12 H 3.459085 3.974152 3.343773 2.139165 1.073148 13 C 1.518782 2.560550 2.725524 2.384263 1.369881 14 H 2.211271 3.527479 3.789451 3.357797 2.122187 15 C 2.906777 3.251655 2.975395 3.060802 2.729224 16 H 3.569544 4.105217 3.673091 3.373909 2.771580 17 C 3.256560 2.906533 2.261031 2.727631 3.059093 18 H 4.108515 3.571623 2.507647 2.768244 3.368027 19 C 2.916679 3.469279 3.776515 4.189775 3.790773 20 C 3.480631 2.916686 2.834940 3.788124 4.190866 21 O 3.193046 3.184898 3.615470 4.446150 4.448825 22 O 3.405658 4.304989 4.807931 5.107851 4.455442 23 O 4.319821 3.410664 3.307245 4.452042 5.108673 6 7 8 9 10 6 H 0.000000 7 H 2.567647 0.000000 8 H 2.497961 1.730907 0.000000 9 H 4.203465 2.878621 2.355999 0.000000 10 H 4.180379 2.248317 2.880962 1.730999 0.000000 11 H 2.445754 3.768663 4.267467 4.897886 4.434579 12 H 4.225487 4.442093 4.896411 4.267050 3.765287 13 C 3.789538 3.245248 3.328416 2.160288 2.095275 14 H 4.845610 4.184281 4.198633 2.495097 2.569480 15 C 3.689334 4.295405 3.461254 2.966077 3.921593 16 H 4.415670 5.087304 4.455057 3.696916 4.464911 17 C 2.637988 3.920967 2.962332 3.473172 4.298459 18 H 2.587539 4.466675 3.698362 4.465707 5.087436 19 C 4.463639 4.515236 3.347689 2.428270 3.911932 20 C 2.974006 3.908661 2.424241 3.369289 4.526155 21 O 4.037389 4.195359 2.651043 2.669452 4.205835 22 O 5.573348 5.271158 4.203294 2.684989 4.218289 23 O 3.063740 4.218239 2.691413 4.229327 5.285796 11 12 13 14 15 11 H 0.000000 12 H 2.450184 0.000000 13 C 3.343578 2.121891 0.000000 14 H 4.225886 2.446603 1.073975 0.000000 15 C 3.771722 3.294857 2.261587 2.638520 0.000000 16 H 3.921123 2.980153 2.506051 2.583684 1.063306 17 C 3.292705 3.768419 2.976424 3.690118 1.373147 18 H 2.975665 3.911946 3.670703 4.412335 2.181094 19 C 5.046809 4.459026 2.838514 2.980930 1.481483 20 C 4.454063 5.046602 3.782776 4.470988 2.310589 21 O 5.287239 5.290727 3.622508 4.047552 2.308562 22 O 6.000333 5.006022 3.309569 3.070889 2.435987 23 O 4.998419 5.998838 4.815260 5.581716 3.476111 16 17 18 19 20 16 H 0.000000 17 C 2.181168 0.000000 18 H 2.641179 1.063295 0.000000 19 C 2.210826 2.310247 3.306746 0.000000 20 C 3.306451 1.481544 2.210898 2.289012 0.000000 21 O 3.278966 2.308309 3.279180 1.395597 1.395530 22 O 2.813538 3.476037 4.443693 1.191249 3.416149 23 O 4.442876 2.435799 2.813011 3.416137 1.191100 21 22 23 21 O 0.000000 22 O 2.266970 0.000000 23 O 2.267088 4.478411 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 0.947082 -0.784335 -1.438362 2 6 0 0.936031 0.774519 -1.444466 3 6 0 1.366403 1.365821 -0.113182 4 6 0 2.294968 0.709464 0.650908 5 6 0 2.301085 -0.688007 0.658014 6 1 0 1.232703 2.425802 -0.003532 7 1 0 1.660381 1.121624 -2.173560 8 1 0 -0.019568 1.164707 -1.758885 9 1 0 -0.001268 -1.191215 -1.753852 10 1 0 1.679836 -1.126576 -2.161368 11 1 0 2.847207 1.241962 1.401322 12 1 0 2.857244 -1.208168 1.414166 13 6 0 1.379376 -1.359644 -0.100887 14 1 0 1.254600 -2.419711 0.017899 15 6 0 -0.384604 -0.685426 1.143533 16 1 0 -0.074079 -1.317514 1.940188 17 6 0 -0.388098 0.687715 1.141472 18 1 0 -0.078964 1.323656 1.935582 19 6 0 -1.434507 -1.147184 0.205836 20 6 0 -1.441796 1.141816 0.204197 21 8 0 -1.967499 -0.004757 -0.392889 22 8 0 -1.809919 -2.243253 -0.071245 23 8 0 -1.824300 2.235135 -0.073408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022201 0.9006903 0.6864699 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2415884755 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.007498 -0.000144 0.009255 Ang= -1.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590563 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0019 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 -0.000003953 -0.000071807 0.000010602 2 6 -0.000048407 0.000017515 0.000000088 3 6 0.000101642 0.000035672 -0.000025564 4 6 -0.000025335 0.000083865 -0.000117141 5 6 -0.000104913 -0.000047794 0.000083645 6 1 -0.000027218 -0.000072644 -0.000036996 7 1 -0.000013946 -0.000017034 0.000033387 8 1 0.000027426 0.000055811 0.000029297 9 1 0.000014204 0.000067017 -0.000036236 10 1 -0.000002251 -0.000003104 -0.000009127 11 1 0.000017157 0.000004168 -0.000015352 12 1 0.000019031 -0.000007124 0.000010494 13 6 0.000064693 -0.000068810 0.000089756 14 1 -0.000022997 -0.000010531 -0.000018057 15 6 0.000005000 0.000060264 -0.000157975 16 1 0.000035782 0.000008219 0.000016845 17 6 -0.000093983 -0.000107126 0.000089030 18 1 -0.000003795 0.000005457 -0.000005116 19 6 -0.000030863 -0.000128344 0.000089750 20 6 0.000033358 0.000082785 0.000156722 21 8 -0.000000840 0.000063486 0.000007459 22 8 0.000065973 0.000102663 -0.000099328 23 8 -0.000005764 -0.000052601 -0.000096184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157975 RMS 0.000061167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190909 RMS 0.000035676 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.29252 0.00017 0.00371 0.00885 0.01348 Eigenvalues --- 0.01702 0.02059 0.02367 0.02485 0.02893 Eigenvalues --- 0.03344 0.03850 0.04302 0.04462 0.04724 Eigenvalues --- 0.05075 0.05402 0.05516 0.06329 0.07113 Eigenvalues --- 0.07175 0.07865 0.08939 0.09895 0.10426 Eigenvalues --- 0.10866 0.11331 0.12066 0.12222 0.12492 Eigenvalues --- 0.14306 0.16082 0.17592 0.18886 0.20181 Eigenvalues --- 0.20759 0.22384 0.23028 0.24290 0.25819 Eigenvalues --- 0.27553 0.29020 0.31697 0.33867 0.35115 Eigenvalues --- 0.35355 0.37774 0.39616 0.40202 0.40593 Eigenvalues --- 0.40624 0.40686 0.40740 0.40876 0.41049 Eigenvalues --- 0.42165 0.44264 0.46940 0.55177 0.62918 Eigenvalues --- 0.66643 0.73913 0.83148 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R8 1 -0.30803 -0.24950 -0.20399 0.19935 -0.19149 R15 D31 A44 D50 R10 1 0.18935 0.18584 0.17895 0.17459 0.17303 RFO step: Lambda0=2.828465451D-08 Lambda=-4.55617444D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275884 RMS(Int)= 0.00010430 Iteration 2 RMS(Cart)= 0.00013722 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94590 -0.00001 0.00000 -0.00096 -0.00095 2.94496 R2 2.03920 -0.00007 0.00000 -0.00058 -0.00053 2.03867 R3 2.04998 -0.00001 0.00000 -0.00016 -0.00016 2.04982 R4 2.87008 -0.00003 0.00000 0.00064 0.00065 2.87074 R5 2.87038 -0.00005 0.00000 -0.00070 -0.00071 2.86967 R6 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 R7 2.03905 -0.00006 0.00000 -0.00014 -0.00019 2.03886 R8 2.58891 0.00002 0.00000 0.00005 0.00003 2.58894 R9 2.02955 0.00000 0.00000 -0.00008 -0.00008 2.02947 R10 2.64090 0.00019 0.00000 0.00047 0.00047 2.64137 R11 2.02795 0.00001 0.00000 0.00001 0.00001 2.02797 R12 2.02796 0.00000 0.00000 0.00003 0.00003 2.02799 R13 2.58870 0.00003 0.00000 0.00080 0.00081 2.58951 R14 5.08603 0.00001 0.00000 -0.03467 -0.03460 5.05144 R15 6.36703 -0.00001 0.00000 -0.07319 -0.07316 6.29387 R16 7.99227 0.00001 0.00000 -0.09035 -0.09043 7.90184 R17 2.02952 0.00000 0.00000 0.00004 0.00004 2.02956 R18 2.00936 0.00000 0.00000 0.00009 0.00009 2.00945 R19 2.59487 -0.00015 0.00000 -0.00032 -0.00032 2.59455 R20 2.79960 0.00000 0.00000 0.00015 0.00015 2.79974 R21 2.00934 0.00001 0.00000 0.00004 0.00004 2.00937 R22 2.79971 -0.00006 0.00000 -0.00137 -0.00137 2.79835 R23 2.63730 -0.00003 0.00000 -0.00082 -0.00082 2.63648 R24 2.25114 -0.00016 0.00000 -0.00093 -0.00093 2.25020 R25 2.63717 -0.00005 0.00000 0.00012 0.00012 2.63729 R26 2.25085 0.00008 0.00000 0.00034 0.00038 2.25123 A1 1.94945 0.00000 0.00000 -0.00124 -0.00125 1.94820 A2 1.89405 -0.00001 0.00000 0.00009 0.00016 1.89422 A3 1.96519 0.00001 0.00000 -0.00025 -0.00033 1.96486 A4 1.85440 0.00002 0.00000 0.00042 0.00038 1.85478 A5 1.94419 -0.00003 0.00000 0.00084 0.00090 1.94510 A6 1.84955 0.00001 0.00000 0.00026 0.00025 1.84980 A7 1.96474 0.00006 0.00000 0.00088 0.00090 1.96564 A8 1.89427 -0.00004 0.00000 -0.00023 -0.00021 1.89406 A9 1.94875 0.00000 0.00000 0.00073 0.00066 1.94942 A10 1.84972 0.00001 0.00000 0.00074 0.00073 1.85045 A11 1.94502 -0.00006 0.00000 -0.00274 -0.00275 1.94227 A12 1.85439 0.00002 0.00000 0.00068 0.00074 1.85513 A13 2.08790 -0.00002 0.00000 -0.00083 -0.00084 2.08706 A14 2.02463 -0.00006 0.00000 -0.00183 -0.00183 2.02280 A15 2.09472 0.00008 0.00000 0.00268 0.00270 2.09742 A16 2.07703 -0.00002 0.00000 -0.00088 -0.00090 2.07613 A17 2.09562 -0.00001 0.00000 0.00071 0.00073 2.09635 A18 2.08333 0.00004 0.00000 0.00071 0.00073 2.08405 A19 2.08351 0.00000 0.00000 -0.00012 -0.00012 2.08339 A20 2.07661 0.00000 0.00000 0.00076 0.00076 2.07736 A21 2.09601 0.00000 0.00000 -0.00072 -0.00072 2.09529 A22 2.15939 0.00000 0.00000 0.00689 0.00680 2.16619 A23 1.51552 -0.00002 0.00000 0.01405 0.01403 1.52954 A24 1.52797 0.00000 0.00000 0.01614 0.01612 1.54409 A25 2.08708 -0.00001 0.00000 0.00092 0.00092 2.08800 A26 2.02442 0.00000 0.00000 -0.00083 -0.00084 2.02358 A27 2.09536 0.00003 0.00000 0.00019 0.00018 2.09555 A28 2.20970 -0.00001 0.00000 -0.00111 -0.00110 2.20860 A29 2.08966 0.00002 0.00000 0.00020 0.00020 2.08987 A30 1.88487 0.00000 0.00000 0.00051 0.00050 1.88537 A31 2.20958 -0.00001 0.00000 0.00040 0.00041 2.20999 A32 1.88521 0.00003 0.00000 -0.00029 -0.00029 1.88492 A33 2.08971 -0.00001 0.00000 0.00053 0.00053 2.09024 A34 1.86194 -0.00002 0.00000 -0.00088 -0.00088 1.86106 A35 2.28808 0.00001 0.00000 0.00016 0.00016 2.28824 A36 2.13299 0.00001 0.00000 0.00071 0.00071 2.13371 A37 1.42158 0.00003 0.00000 0.01084 0.01088 1.43246 A38 0.85463 -0.00003 0.00000 0.00127 0.00134 0.85597 A39 1.86165 0.00000 0.00000 0.00032 0.00030 1.86195 A40 2.28787 0.00004 0.00000 0.00090 0.00089 2.28876 A41 2.13349 -0.00004 0.00000 -0.00122 -0.00119 2.13229 A42 1.92318 -0.00001 0.00000 0.00030 0.00030 1.92349 A43 0.53538 -0.00001 0.00000 0.01229 0.01230 0.54768 A44 1.12137 -0.00001 0.00000 0.01454 0.01441 1.13578 D1 2.20754 -0.00004 0.00000 -0.01325 -0.01323 2.19431 D2 -2.03380 -0.00001 0.00000 -0.01196 -0.01194 -2.04574 D3 0.00447 -0.00001 0.00000 -0.01085 -0.01078 -0.00631 D4 -2.03710 -0.00002 0.00000 -0.01340 -0.01338 -2.05048 D5 0.00475 0.00001 0.00000 -0.01212 -0.01209 -0.00734 D6 2.04302 0.00001 0.00000 -0.01101 -0.01093 2.03209 D7 0.00466 -0.00001 0.00000 -0.01317 -0.01317 -0.00851 D8 2.04651 0.00002 0.00000 -0.01189 -0.01188 2.03463 D9 -2.19840 0.00002 0.00000 -0.01078 -0.01072 -2.20913 D10 -0.75955 0.00000 0.00000 -0.00174 -0.00163 -0.76119 D11 -0.54091 0.00001 0.00000 0.00309 0.00327 -0.53764 D12 -2.82197 0.00000 0.00000 -0.00143 -0.00138 -2.82335 D13 -2.60333 0.00001 0.00000 0.00341 0.00352 -2.59981 D14 1.45477 -0.00001 0.00000 -0.00239 -0.00235 1.45241 D15 1.67341 0.00000 0.00000 0.00244 0.00255 1.67596 D16 -0.57675 0.00003 0.00000 0.01017 0.01015 -0.56660 D17 2.97406 -0.00001 0.00000 0.00945 0.00943 2.98349 D18 -2.78245 0.00005 0.00000 0.01136 0.01137 -2.77109 D19 0.76836 0.00000 0.00000 0.01064 0.01064 0.77900 D20 1.49129 0.00003 0.00000 0.01030 0.01032 1.50161 D21 -1.24109 -0.00001 0.00000 0.00958 0.00960 -1.23149 D22 0.56987 -0.00002 0.00000 0.00930 0.00932 0.57920 D23 -2.98007 0.00003 0.00000 0.00999 0.01002 -2.97006 D24 -1.49829 -0.00001 0.00000 0.00863 0.00862 -1.48967 D25 1.23494 0.00003 0.00000 0.00932 0.00932 1.24426 D26 2.77495 -0.00002 0.00000 0.00877 0.00871 2.78366 D27 -0.77500 0.00003 0.00000 0.00946 0.00940 -0.76560 D28 1.82598 0.00003 0.00000 -0.02464 -0.02468 1.80130 D29 -0.38784 -0.00001 0.00000 -0.02423 -0.02422 -0.41206 D30 -2.39490 -0.00001 0.00000 -0.02412 -0.02412 -2.41903 D31 -0.60960 0.00005 0.00000 0.00071 0.00070 -0.60890 D32 2.78196 0.00001 0.00000 -0.00188 -0.00188 2.78008 D33 2.95685 0.00003 0.00000 0.00110 0.00109 2.95794 D34 0.06523 0.00000 0.00000 -0.00149 -0.00149 0.06373 D35 -2.89257 -0.00003 0.00000 -0.00447 -0.00446 -2.89703 D36 0.00156 -0.00001 0.00000 -0.00495 -0.00494 -0.00338 D37 0.00084 0.00000 0.00000 -0.00190 -0.00189 -0.00106 D38 2.89497 0.00002 0.00000 -0.00238 -0.00238 2.89259 D39 0.60970 -0.00003 0.00000 -0.00044 -0.00042 0.60927 D40 -2.95788 0.00000 0.00000 0.00009 0.00010 -2.95778 D41 -2.78117 -0.00001 0.00000 -0.00084 -0.00082 -2.78199 D42 -0.06555 0.00002 0.00000 -0.00031 -0.00030 -0.06585 D43 -1.37773 -0.00001 0.00000 0.01185 0.01202 -1.36570 D44 -0.93799 0.00006 0.00000 0.02685 0.02689 -0.91110 D45 -0.77898 0.00003 0.00000 0.00635 0.00633 -0.77265 D46 -2.89110 0.00004 0.00000 0.01876 0.01872 -2.87239 D47 0.95820 0.00000 0.00000 -0.01545 -0.01534 0.94287 D48 0.00228 -0.00001 0.00000 -0.00507 -0.00507 -0.00280 D49 -2.66829 -0.00003 0.00000 -0.00663 -0.00664 -2.67492 D50 2.67221 0.00001 0.00000 -0.00583 -0.00582 2.66638 D51 0.00164 0.00000 0.00000 -0.00739 -0.00739 -0.00574 D52 2.77723 0.00001 0.00000 0.00519 0.00518 2.78241 D53 -0.38449 0.00002 0.00000 0.00452 0.00452 -0.37997 D54 0.06911 -0.00001 0.00000 0.00630 0.00630 0.07541 D55 -3.09261 0.00000 0.00000 0.00563 0.00563 -3.08698 D56 -0.81254 0.00002 0.00000 -0.00202 -0.00203 -0.81457 D57 -0.07182 0.00001 0.00000 0.00590 0.00589 -0.06593 D58 3.09004 0.00001 0.00000 0.00616 0.00618 3.09622 D59 2.76200 0.00001 0.00000 -0.00344 -0.00345 2.75856 D60 -2.78046 0.00000 0.00000 0.00448 0.00448 -2.77598 D61 0.38140 0.00000 0.00000 0.00474 0.00476 0.38616 D62 -0.11681 0.00002 0.00000 -0.00252 -0.00252 -0.11932 D63 3.04271 0.00001 0.00000 -0.00192 -0.00192 3.04080 D64 1.20353 0.00001 0.00000 0.01563 0.01567 1.21919 D65 0.11777 -0.00002 0.00000 -0.00180 -0.00180 0.11597 D66 -3.04189 -0.00002 0.00000 -0.00200 -0.00202 -3.04391 D67 1.69320 0.00003 0.00000 -0.01323 -0.01325 1.67995 D68 -1.42544 0.00003 0.00000 -0.01296 -0.01295 -1.43839 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.054103 0.001800 NO RMS Displacement 0.012723 0.001200 NO Predicted change in Energy=-2.320706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235822 -1.424301 0.727702 2 6 0 -2.669746 -0.860780 -0.610440 3 6 0 -2.859489 0.640405 -0.738807 4 6 0 -2.810191 1.426594 0.382085 5 6 0 -3.310811 0.921504 1.585404 6 1 0 -2.640122 1.060216 -1.702658 7 1 0 -1.598426 -1.029907 -0.629772 8 1 0 -3.073758 -1.381078 -1.464913 9 1 0 -3.934080 -2.228665 0.556573 10 1 0 -2.416123 -1.849358 1.296937 11 1 0 -2.609637 2.477192 0.294428 12 1 0 -3.486566 1.591678 2.404951 13 6 0 -3.839290 -0.342609 1.607201 14 1 0 -4.378748 -0.685472 2.470278 15 6 0 -5.608834 0.200793 0.314335 16 1 0 -6.028073 0.774126 1.105693 17 6 0 -5.117604 0.683296 -0.873501 18 1 0 -5.085316 1.700984 -1.179947 19 6 0 -6.070773 -1.188717 0.088731 20 6 0 -5.244359 -0.386619 -1.889397 21 8 0 -5.737362 -1.511694 -1.226947 22 8 0 -6.605602 -1.963948 0.817340 23 8 0 -4.986400 -0.397597 -3.052380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558404 0.000000 3 C 2.560329 1.518564 0.000000 4 C 2.903139 2.497380 1.370008 0.000000 5 C 2.498815 2.899867 2.384253 1.397753 0.000000 6 H 3.526234 2.209987 1.073951 2.123513 3.358633 7 H 2.163180 1.084761 2.095737 2.920039 3.412810 8 H 2.199021 1.078916 2.158596 3.371037 3.829166 9 H 1.078819 2.198083 3.326307 3.828119 3.372020 10 H 1.084716 2.163262 3.246498 3.424048 2.925979 11 H 3.975107 3.458967 2.122212 1.073155 2.139726 12 H 3.460082 3.971690 3.343853 2.139328 1.073164 13 C 1.519128 2.560130 2.725817 2.385379 1.370309 14 H 2.211045 3.527357 3.790030 3.358831 2.122702 15 C 2.905682 3.258893 2.976788 3.056074 2.723225 16 H 3.573881 4.110522 3.668785 3.362156 2.763215 17 C 3.247602 2.906093 2.262535 2.730045 3.060630 18 H 4.102092 3.566784 2.504743 2.773343 3.376925 19 C 2.915601 3.487602 3.787196 4.190144 3.782916 20 C 3.458353 2.913621 2.840113 3.791114 4.186172 21 O 3.175845 3.195940 3.626564 4.448691 4.440486 22 O 3.413894 4.329722 4.820541 5.107873 4.446505 23 O 4.290415 3.397719 3.309656 4.456356 5.104573 6 7 8 9 10 6 H 0.000000 7 H 2.569986 0.000000 8 H 2.490879 1.731296 0.000000 9 H 4.194662 2.880922 2.354774 0.000000 10 H 4.184897 2.247740 2.877427 1.730955 0.000000 11 H 2.448898 3.765161 4.265787 4.895708 4.445391 12 H 4.227454 4.432530 4.897299 4.267528 3.770181 13 C 3.789603 3.240047 3.332018 2.161022 2.095700 14 H 4.845992 4.178413 4.203879 2.498288 2.565785 15 C 3.690545 4.299923 3.477737 2.960700 3.919443 16 H 4.409863 5.088040 4.470000 3.701769 4.468269 17 C 2.639600 3.921618 2.964577 3.453311 4.292218 18 H 2.581237 4.463055 3.691433 4.447807 5.085712 19 C 4.476175 4.532478 3.381260 2.421947 3.905468 20 C 2.985005 3.910665 2.425004 3.330575 4.504580 21 O 4.053877 4.209457 2.677401 2.635681 4.185049 22 O 5.587575 5.295128 4.245273 2.697240 4.218398 23 O 3.074409 4.212744 2.673105 4.181474 5.256472 11 12 13 14 15 11 H 0.000000 12 H 2.451009 0.000000 13 C 3.344651 2.121858 0.000000 14 H 4.226880 2.446563 1.073998 0.000000 15 C 3.765312 3.287744 2.257892 2.635653 0.000000 16 H 3.904393 2.969128 2.507863 2.590906 1.063353 17 C 3.297274 3.772756 2.973290 3.687857 1.372979 18 H 2.984169 3.926760 3.673833 4.417980 2.181175 19 C 5.045855 4.446751 2.828634 2.964451 1.481560 20 C 4.462316 5.044295 3.768601 4.454813 2.309616 21 O 5.292301 5.280879 3.605805 4.024667 2.307527 22 O 5.997074 4.989125 3.302288 3.053782 2.435706 23 O 5.011441 5.999098 4.799019 5.563440 3.475668 16 17 18 19 20 16 H 0.000000 17 C 2.180461 0.000000 18 H 2.640455 1.063315 0.000000 19 C 2.211060 2.310596 3.306212 0.000000 20 C 3.306373 1.480821 2.210588 2.288954 0.000000 21 O 3.278825 2.308031 3.278517 1.395165 1.395595 22 O 2.813137 3.475771 4.442088 1.190755 3.415754 23 O 4.443826 2.435787 2.814220 3.415892 1.191299 21 22 23 21 O 0.000000 22 O 2.266601 0.000000 23 O 2.266575 4.477723 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 0.925770 -0.765521 -1.450061 2 6 0 0.953923 0.792533 -1.432858 3 6 0 1.390431 1.354095 -0.091163 4 6 0 2.305947 0.668802 0.663240 5 6 0 2.287773 -0.728708 0.644615 6 1 0 1.272787 2.414182 0.034323 7 1 0 1.690416 1.131848 -2.153378 8 1 0 0.009989 1.211930 -1.744556 9 1 0 -0.034902 -1.142331 -1.764663 10 1 0 1.644407 -1.115220 -2.183466 11 1 0 2.867106 1.178408 1.422887 12 1 0 2.836243 -1.272185 1.389930 13 6 0 1.352842 -1.371265 -0.124002 14 1 0 1.210338 -2.431057 -0.023972 15 6 0 -0.389799 -0.689721 1.139634 16 1 0 -0.082416 -1.328641 1.932110 17 6 0 -0.381005 0.683214 1.146171 18 1 0 -0.068059 1.311746 1.944702 19 6 0 -1.447036 -1.136910 0.202994 20 6 0 -1.426618 1.151947 0.208188 21 8 0 -1.965699 0.013331 -0.392337 22 8 0 -1.836201 -2.227275 -0.075485 23 8 0 -1.795510 2.250259 -0.068986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023433 0.9017264 0.6871379 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4666064984 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004984 -0.000190 0.005999 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603586215 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0019 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 -0.000041655 0.000135324 0.000125538 2 6 -0.000056223 -0.000029677 -0.000102429 3 6 0.000003608 -0.000100889 0.000097831 4 6 0.000070678 -0.000196122 0.000008845 5 6 0.000119822 0.000090046 -0.000040915 6 1 0.000008843 0.000228930 0.000098730 7 1 0.000025214 0.000056807 -0.000069662 8 1 0.000094088 -0.000168714 -0.000036146 9 1 0.000011516 -0.000073784 0.000060692 10 1 0.000002604 -0.000011089 0.000013524 11 1 -0.000058288 -0.000011035 0.000032964 12 1 0.000000283 0.000000570 -0.000000860 13 6 0.000092644 0.000087252 -0.000122588 14 1 -0.000049988 0.000067492 -0.000006719 15 6 -0.000229550 -0.000050200 0.000208224 16 1 -0.000054593 -0.000070468 -0.000010080 17 6 0.000267744 0.000248134 -0.000028356 18 1 -0.000010868 -0.000009399 0.000026273 19 6 0.000331223 0.000563652 -0.000323447 20 6 -0.000073476 -0.000194293 -0.000386990 21 8 -0.000068406 -0.000161524 -0.000127625 22 8 -0.000350752 -0.000489275 0.000458099 23 8 -0.000034468 0.000088259 0.000125098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563652 RMS 0.000166391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756385 RMS 0.000114383 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29269 0.00031 0.00353 0.00850 0.01311 Eigenvalues --- 0.01606 0.02012 0.02307 0.02490 0.02894 Eigenvalues --- 0.03330 0.03828 0.04260 0.04456 0.04710 Eigenvalues --- 0.05076 0.05369 0.05524 0.06288 0.07167 Eigenvalues --- 0.07180 0.07888 0.08983 0.09912 0.10419 Eigenvalues --- 0.10886 0.11396 0.12072 0.12245 0.12472 Eigenvalues --- 0.14321 0.16119 0.17624 0.18896 0.20267 Eigenvalues --- 0.20812 0.22390 0.23045 0.24325 0.25816 Eigenvalues --- 0.27593 0.29058 0.31722 0.33891 0.35139 Eigenvalues --- 0.35398 0.37798 0.39617 0.40202 0.40594 Eigenvalues --- 0.40626 0.40686 0.40740 0.40876 0.41050 Eigenvalues --- 0.42208 0.44289 0.47001 0.55288 0.62985 Eigenvalues --- 0.66729 0.74121 0.83502 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R8 1 0.31004 0.24615 0.20453 -0.20074 0.19129 R15 D31 A44 R10 R13 1 -0.18801 -0.18149 -0.17725 -0.17406 0.17374 RFO step: Lambda0=1.601671925D-07 Lambda=-1.03158089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860422 RMS(Int)= 0.00004921 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94496 0.00014 0.00000 0.00077 0.00077 2.94573 R2 2.03867 0.00016 0.00000 0.00031 0.00034 2.03901 R3 2.04982 0.00001 0.00000 0.00012 0.00012 2.04993 R4 2.87074 0.00002 0.00000 -0.00061 -0.00060 2.87013 R5 2.86967 0.00008 0.00000 0.00052 0.00051 2.87018 R6 2.04990 0.00002 0.00000 0.00003 0.00003 2.04993 R7 2.03886 0.00013 0.00000 0.00015 0.00013 2.03898 R8 2.58894 -0.00013 0.00000 0.00004 0.00003 2.58897 R9 2.02947 0.00000 0.00000 0.00005 0.00005 2.02953 R10 2.64137 -0.00025 0.00000 -0.00035 -0.00035 2.64102 R11 2.02797 -0.00002 0.00000 -0.00001 -0.00001 2.02796 R12 2.02799 0.00000 0.00000 -0.00003 -0.00003 2.02795 R13 2.58951 -0.00007 0.00000 -0.00048 -0.00047 2.58904 R14 5.05144 0.00007 0.00000 0.02760 0.02763 5.07906 R15 6.29387 0.00009 0.00000 0.04899 0.04901 6.34289 R16 7.90184 -0.00003 0.00000 0.06168 0.06165 7.96349 R17 2.02956 0.00000 0.00000 -0.00004 -0.00004 2.02953 R18 2.00945 -0.00002 0.00000 -0.00008 -0.00008 2.00937 R19 2.59455 0.00032 0.00000 0.00028 0.00028 2.59484 R20 2.79974 -0.00005 0.00000 -0.00023 -0.00023 2.79951 R21 2.00937 -0.00002 0.00000 -0.00001 -0.00001 2.00937 R22 2.79835 0.00027 0.00000 0.00124 0.00125 2.79959 R23 2.63648 0.00012 0.00000 0.00070 0.00070 2.63718 R24 2.25020 0.00076 0.00000 0.00095 0.00095 2.25115 R25 2.63729 0.00013 0.00000 -0.00011 -0.00010 2.63719 R26 2.25123 -0.00010 0.00000 -0.00023 -0.00021 2.25102 A1 1.94820 -0.00008 0.00000 0.00084 0.00083 1.94903 A2 1.89422 0.00004 0.00000 -0.00021 -0.00017 1.89404 A3 1.96486 -0.00003 0.00000 0.00021 0.00018 1.96503 A4 1.85478 -0.00006 0.00000 -0.00032 -0.00033 1.85445 A5 1.94510 0.00018 0.00000 -0.00067 -0.00064 1.94446 A6 1.84980 -0.00005 0.00000 0.00008 0.00007 1.84987 A7 1.96564 -0.00013 0.00000 -0.00062 -0.00061 1.96503 A8 1.89406 0.00010 0.00000 0.00007 0.00008 1.89414 A9 1.94942 0.00000 0.00000 -0.00041 -0.00044 1.94897 A10 1.85045 -0.00008 0.00000 -0.00072 -0.00073 1.84972 A11 1.94227 0.00017 0.00000 0.00217 0.00217 1.94444 A12 1.85513 -0.00007 0.00000 -0.00058 -0.00055 1.85458 A13 2.08706 0.00003 0.00000 0.00031 0.00030 2.08736 A14 2.02280 0.00021 0.00000 0.00151 0.00151 2.02432 A15 2.09742 -0.00025 0.00000 -0.00202 -0.00201 2.09541 A16 2.07613 0.00009 0.00000 0.00067 0.00065 2.07678 A17 2.09635 0.00000 0.00000 -0.00050 -0.00049 2.09585 A18 2.08405 -0.00010 0.00000 -0.00055 -0.00055 2.08350 A19 2.08339 0.00001 0.00000 0.00010 0.00010 2.08348 A20 2.07736 -0.00004 0.00000 -0.00060 -0.00060 2.07676 A21 2.09529 0.00002 0.00000 0.00054 0.00054 2.09584 A22 2.16619 0.00006 0.00000 -0.00583 -0.00587 2.16032 A23 1.52954 0.00020 0.00000 -0.00889 -0.00890 1.52064 A24 1.54409 0.00010 0.00000 -0.01034 -0.01035 1.53374 A25 2.08800 0.00003 0.00000 -0.00045 -0.00045 2.08756 A26 2.02358 0.00004 0.00000 0.00073 0.00073 2.02430 A27 2.09555 -0.00008 0.00000 -0.00017 -0.00017 2.09538 A28 2.20860 0.00005 0.00000 0.00094 0.00094 2.20954 A29 2.08987 -0.00009 0.00000 -0.00026 -0.00026 2.08961 A30 1.88537 0.00004 0.00000 -0.00028 -0.00029 1.88508 A31 2.20999 -0.00001 0.00000 -0.00048 -0.00047 2.20951 A32 1.88492 -0.00009 0.00000 0.00011 0.00011 1.88504 A33 2.09024 0.00006 0.00000 -0.00055 -0.00055 2.08969 A34 1.86106 0.00004 0.00000 0.00070 0.00070 1.86176 A35 2.28824 -0.00002 0.00000 -0.00014 -0.00014 2.28810 A36 2.13371 -0.00002 0.00000 -0.00055 -0.00055 2.13316 A37 1.43246 -0.00009 0.00000 -0.00788 -0.00786 1.42460 A38 0.85597 0.00020 0.00000 -0.00081 -0.00078 0.85519 A39 1.86195 -0.00002 0.00000 -0.00019 -0.00020 1.86175 A40 2.28876 -0.00001 0.00000 -0.00053 -0.00054 2.28822 A41 2.13229 0.00004 0.00000 0.00074 0.00075 2.13304 A42 1.92349 0.00004 0.00000 -0.00026 -0.00026 1.92323 A43 0.54768 0.00004 0.00000 -0.00803 -0.00802 0.53966 A44 1.13578 0.00016 0.00000 -0.00984 -0.00990 1.12588 D1 2.19431 0.00017 0.00000 0.00761 0.00762 2.20193 D2 -2.04574 0.00006 0.00000 0.00641 0.00642 -2.03932 D3 -0.00631 0.00003 0.00000 0.00551 0.00554 -0.00077 D4 -2.05048 0.00007 0.00000 0.00758 0.00759 -2.04290 D5 -0.00734 -0.00004 0.00000 0.00637 0.00638 -0.00096 D6 2.03209 -0.00006 0.00000 0.00548 0.00551 2.03760 D7 -0.00851 0.00002 0.00000 0.00767 0.00767 -0.00084 D8 2.03463 -0.00009 0.00000 0.00646 0.00647 2.04110 D9 -2.20913 -0.00012 0.00000 0.00557 0.00559 -2.20353 D10 -0.76119 -0.00002 0.00000 0.00118 0.00123 -0.75996 D11 -0.53764 -0.00002 0.00000 -0.00231 -0.00223 -0.53988 D12 -2.82335 0.00001 0.00000 0.00117 0.00119 -2.82217 D13 -2.59981 0.00001 0.00000 -0.00232 -0.00227 -2.60208 D14 1.45241 0.00002 0.00000 0.00160 0.00161 1.45403 D15 1.67596 0.00002 0.00000 -0.00189 -0.00185 1.67411 D16 -0.56660 -0.00006 0.00000 -0.00611 -0.00612 -0.57273 D17 2.98349 -0.00001 0.00000 -0.00636 -0.00637 2.97712 D18 -2.77109 -0.00007 0.00000 -0.00687 -0.00687 -2.77795 D19 0.77900 -0.00003 0.00000 -0.00712 -0.00711 0.77189 D20 1.50161 -0.00006 0.00000 -0.00620 -0.00619 1.49541 D21 -1.23149 -0.00001 0.00000 -0.00645 -0.00644 -1.23793 D22 0.57920 0.00002 0.00000 -0.00522 -0.00521 0.57399 D23 -2.97006 -0.00007 0.00000 -0.00619 -0.00618 -2.97623 D24 -1.48967 0.00002 0.00000 -0.00451 -0.00452 -1.49418 D25 1.24426 -0.00006 0.00000 -0.00548 -0.00548 1.23878 D26 2.78366 0.00006 0.00000 -0.00451 -0.00454 2.77912 D27 -0.76560 -0.00002 0.00000 -0.00548 -0.00551 -0.77110 D28 1.80130 -0.00011 0.00000 0.01630 0.01628 1.81759 D29 -0.41206 -0.00007 0.00000 0.01573 0.01573 -0.39634 D30 -2.41903 -0.00003 0.00000 0.01581 0.01581 -2.40322 D31 -0.60890 -0.00008 0.00000 -0.00083 -0.00083 -0.60973 D32 2.78008 0.00001 0.00000 0.00102 0.00103 2.78111 D33 2.95794 -0.00010 0.00000 -0.00067 -0.00068 2.95726 D34 0.06373 -0.00002 0.00000 0.00118 0.00118 0.06491 D35 -2.89703 0.00005 0.00000 0.00294 0.00295 -2.89408 D36 -0.00338 0.00000 0.00000 0.00319 0.00319 -0.00019 D37 -0.00106 -0.00002 0.00000 0.00110 0.00111 0.00005 D38 2.89259 -0.00006 0.00000 0.00136 0.00135 2.89394 D39 0.60927 0.00007 0.00000 0.00030 0.00031 0.60958 D40 -2.95778 0.00005 0.00000 0.00077 0.00077 -2.95700 D41 -2.78199 0.00002 0.00000 0.00049 0.00049 -2.78150 D42 -0.06585 0.00001 0.00000 0.00095 0.00096 -0.06490 D43 -1.36570 0.00001 0.00000 -0.00713 -0.00705 -1.37275 D44 -0.91110 -0.00027 0.00000 -0.01744 -0.01742 -0.92852 D45 -0.77265 -0.00030 0.00000 -0.00427 -0.00428 -0.77693 D46 -2.87239 -0.00022 0.00000 -0.01309 -0.01311 -2.88549 D47 0.94287 -0.00002 0.00000 0.01029 0.01034 0.95320 D48 -0.00280 -0.00001 0.00000 0.00262 0.00263 -0.00017 D49 -2.67492 0.00007 0.00000 0.00479 0.00479 -2.67014 D50 2.66638 -0.00004 0.00000 0.00336 0.00337 2.66975 D51 -0.00574 0.00004 0.00000 0.00553 0.00553 -0.00022 D52 2.78241 -0.00002 0.00000 -0.00368 -0.00368 2.77873 D53 -0.37997 0.00001 0.00000 -0.00292 -0.00292 -0.38289 D54 0.07541 -0.00004 0.00000 -0.00474 -0.00474 0.07067 D55 -3.08698 0.00000 0.00000 -0.00398 -0.00399 -3.09096 D56 -0.81457 -0.00022 0.00000 0.00111 0.00111 -0.81346 D57 -0.06593 -0.00003 0.00000 -0.00438 -0.00438 -0.07031 D58 3.09622 -0.00007 0.00000 -0.00489 -0.00489 3.09133 D59 2.75856 -0.00012 0.00000 0.00309 0.00309 2.76165 D60 -2.77598 0.00007 0.00000 -0.00240 -0.00240 -2.77839 D61 0.38616 0.00003 0.00000 -0.00291 -0.00291 0.38325 D62 -0.11932 0.00001 0.00000 0.00193 0.00193 -0.11739 D63 3.04080 -0.00001 0.00000 0.00125 0.00125 3.04205 D64 1.21919 0.00005 0.00000 -0.01120 -0.01118 1.20801 D65 0.11597 0.00000 0.00000 0.00129 0.00129 0.11726 D66 -3.04391 0.00004 0.00000 0.00173 0.00172 -3.04219 D67 1.67995 -0.00001 0.00000 0.00883 0.00883 1.68878 D68 -1.43839 -0.00005 0.00000 0.00826 0.00827 -1.43012 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.037374 0.001800 NO RMS Displacement 0.008626 0.001200 NO Predicted change in Energy=-5.133496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233922 -1.423394 0.736235 2 6 0 -2.675012 -0.866077 -0.607980 3 6 0 -2.861519 0.635515 -0.739483 4 6 0 -2.808602 1.424486 0.379308 5 6 0 -3.309046 0.924873 1.584768 6 1 0 -2.642271 1.054240 -1.703863 7 1 0 -1.604150 -1.037394 -0.633463 8 1 0 -3.085042 -1.389771 -1.457583 9 1 0 -3.930234 -2.231470 0.573751 10 1 0 -2.410312 -1.842024 1.304704 11 1 0 -2.606696 2.474509 0.288010 12 1 0 -3.484178 1.598539 2.401559 13 6 0 -3.837715 -0.338798 1.611375 14 1 0 -4.377810 -0.677838 2.475540 15 6 0 -5.609634 0.196235 0.313411 16 1 0 -6.031979 0.763354 1.107532 17 6 0 -5.117790 0.686400 -0.871203 18 1 0 -5.086141 1.706105 -1.170921 19 6 0 -6.066052 -1.193622 0.079659 20 6 0 -5.245883 -0.376672 -1.895046 21 8 0 -5.734752 -1.507328 -1.239183 22 8 0 -6.596561 -1.976009 0.804592 23 8 0 -4.991828 -0.377820 -3.058826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558813 0.000000 3 C 2.560378 1.518835 0.000000 4 C 2.901502 2.497853 1.370025 0.000000 5 C 2.498001 2.901318 2.384565 1.397566 0.000000 6 H 3.527435 2.211256 1.073979 2.122346 3.358039 7 H 2.163614 1.084778 2.095433 2.921859 3.417266 8 H 2.199120 1.078983 2.160420 3.372037 3.829315 9 H 1.078999 2.199174 3.329615 3.829083 3.372022 10 H 1.084777 2.163538 3.243530 3.418345 2.922649 11 H 3.973407 3.459332 2.121927 1.073149 2.139217 12 H 3.459480 3.973211 3.343839 2.139204 1.073146 13 C 1.518810 2.560359 2.725579 2.384583 1.370060 14 H 2.211224 3.527471 3.789513 3.358030 2.122360 15 C 2.906197 3.254147 2.975514 3.059203 2.727630 16 H 3.570553 4.106977 3.671461 3.370099 2.769154 17 C 3.253313 2.906310 2.260686 2.727801 3.059448 18 H 4.106303 3.570234 2.506241 2.769423 3.370789 19 C 2.916306 3.475527 3.779652 4.189900 3.788728 20 C 3.473795 2.916408 2.836378 3.789089 4.189805 21 O 3.188020 3.189299 3.618970 4.447179 4.446836 22 O 3.408430 4.313451 4.811940 5.108117 4.453262 23 O 4.311142 3.407738 3.308235 4.453712 5.108007 6 7 8 9 10 6 H 0.000000 7 H 2.568732 0.000000 8 H 2.495975 1.731007 0.000000 9 H 4.200270 2.879904 2.355657 0.000000 10 H 4.182538 2.248069 2.879239 1.730932 0.000000 11 H 2.446627 3.766652 4.267150 4.896900 4.438996 12 H 4.226057 4.437792 4.897170 4.267178 3.767459 13 C 3.789518 3.242860 3.330099 2.160423 2.095522 14 H 4.845575 4.181909 4.200898 2.496176 2.568508 15 C 3.689283 4.296778 3.467765 2.963428 3.920818 16 H 4.413466 5.087183 4.460964 3.697462 4.465798 17 C 2.637580 3.920925 2.964185 3.465854 4.296270 18 H 2.584851 4.465412 3.697435 4.459203 5.087042 19 C 4.467227 4.521229 3.359763 2.425483 3.909679 20 C 2.977055 3.910289 2.426309 3.356510 4.519526 21 O 4.042400 4.201143 2.661293 2.658457 4.199438 22 O 5.577738 5.279504 4.218041 2.688465 4.218145 23 O 3.067106 4.218268 2.687723 4.214096 5.277168 11 12 13 14 15 11 H 0.000000 12 H 2.450385 0.000000 13 C 3.343860 2.121945 0.000000 14 H 4.226041 2.446619 1.073979 0.000000 15 C 3.769458 3.293080 2.260679 2.637459 0.000000 16 H 3.915640 2.977134 2.506670 2.585490 1.063310 17 C 3.293433 3.769834 2.975369 3.689092 1.373128 18 H 2.977679 3.916691 3.671699 4.413796 2.181054 19 C 5.046359 4.455721 2.835906 2.975976 1.481439 20 C 4.456486 5.046372 3.778804 4.466124 2.310372 21 O 5.288864 5.288335 3.617996 4.040855 2.308317 22 O 5.999415 5.001461 3.307959 3.065969 2.435965 23 O 5.002593 5.999566 4.810850 5.576399 3.476090 16 17 18 19 20 16 H 0.000000 17 C 2.181067 0.000000 18 H 2.640973 1.063311 0.000000 19 C 2.210756 2.310373 3.306448 0.000000 20 C 3.306521 1.481480 2.210844 2.289005 0.000000 21 O 3.278935 2.308353 3.278949 1.395534 1.395540 22 O 2.813296 3.476129 4.443195 1.191258 3.416175 23 O 4.443279 2.436006 2.813507 3.416077 1.191188 21 22 23 21 O 0.000000 22 O 2.267023 0.000000 23 O 2.266898 4.478322 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 0.940489 -0.778670 -1.441915 2 6 0 0.942214 0.780141 -1.441060 3 6 0 1.373537 1.362318 -0.106186 4 6 0 2.298255 0.697157 0.655016 5 6 0 2.297371 -0.700408 0.653975 6 1 0 1.244576 2.422331 0.008575 7 1 0 1.671419 1.124413 -2.166649 8 1 0 -0.009266 1.179757 -1.756017 9 1 0 -0.012106 -1.175898 -1.756576 10 1 0 1.668259 -1.123653 -2.168605 11 1 0 2.852952 1.222664 1.408543 12 1 0 2.851368 -1.227720 1.406751 13 6 0 1.371636 -1.363260 -0.108067 14 1 0 1.241199 -2.423242 0.005314 15 6 0 -0.386181 -0.686754 1.142167 16 1 0 -0.076593 -1.321001 1.937475 17 6 0 -0.385614 0.686375 1.142488 18 1 0 -0.075633 1.319972 1.938162 19 6 0 -1.438405 -1.144062 0.204961 20 6 0 -1.437300 1.144943 0.205229 21 8 0 -1.967275 0.000762 -0.392693 22 8 0 -1.818217 -2.238561 -0.072368 23 8 0 -1.816030 2.239761 -0.072018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022594 0.9008710 0.6865740 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2826446160 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003464 0.000154 -0.004177 Ang= 0.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591212 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0019 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 0.000006098 -0.000023436 0.000006966 2 6 -0.000010752 0.000010181 -0.000009347 3 6 0.000002479 -0.000016140 -0.000013207 4 6 0.000004643 0.000016811 0.000001721 5 6 -0.000017757 -0.000013463 -0.000004805 6 1 -0.000003153 -0.000003508 -0.000001731 7 1 -0.000005111 -0.000008493 0.000001544 8 1 0.000002222 0.000005897 -0.000007017 9 1 0.000013793 0.000015056 -0.000000088 10 1 -0.000002907 0.000006974 0.000005227 11 1 0.000001369 0.000000149 -0.000001509 12 1 0.000005814 -0.000006051 0.000008175 13 6 -0.000014052 0.000018374 0.000010455 14 1 0.000001573 -0.000005972 -0.000000640 15 6 0.000000837 -0.000027158 0.000004475 16 1 0.000003320 0.000004882 -0.000000035 17 6 0.000017005 -0.000003743 -0.000024195 18 1 -0.000005077 -0.000000970 -0.000002119 19 6 -0.000089988 -0.000104434 0.000089764 20 6 -0.000004371 -0.000005323 -0.000041333 21 8 0.000003582 0.000021612 0.000038631 22 8 0.000087445 0.000106623 -0.000109220 23 8 0.000002987 0.000012131 0.000048289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109220 RMS 0.000031779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175435 RMS 0.000016924 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29102 0.00026 0.00411 0.00859 0.01308 Eigenvalues --- 0.01424 0.01982 0.02235 0.02481 0.02925 Eigenvalues --- 0.03296 0.03807 0.04087 0.04424 0.04706 Eigenvalues --- 0.05072 0.05335 0.05505 0.06188 0.07158 Eigenvalues --- 0.07176 0.07892 0.09001 0.09899 0.10398 Eigenvalues --- 0.10877 0.11375 0.12068 0.12247 0.12418 Eigenvalues --- 0.14268 0.16014 0.17611 0.18741 0.20251 Eigenvalues --- 0.20824 0.22331 0.23058 0.24297 0.25744 Eigenvalues --- 0.27575 0.29025 0.31682 0.33893 0.35142 Eigenvalues --- 0.35387 0.37793 0.39607 0.40199 0.40594 Eigenvalues --- 0.40625 0.40685 0.40740 0.40873 0.41049 Eigenvalues --- 0.42179 0.44289 0.47041 0.54931 0.62956 Eigenvalues --- 0.66747 0.74098 0.83153 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.31285 -0.24945 -0.20662 0.19982 0.19642 R8 A44 D31 R10 R13 1 -0.19260 0.18317 0.18227 0.17553 -0.17444 RFO step: Lambda0=3.593580516D-09 Lambda=-1.68315797D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146846 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94573 0.00000 0.00000 -0.00001 -0.00001 2.94572 R2 2.03901 -0.00002 0.00000 -0.00003 -0.00003 2.03898 R3 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R4 2.87013 0.00001 0.00000 0.00001 0.00001 2.87015 R5 2.87018 -0.00001 0.00000 0.00001 0.00001 2.87019 R6 2.04993 0.00000 0.00000 -0.00002 -0.00002 2.04992 R7 2.03898 -0.00001 0.00000 -0.00003 -0.00003 2.03895 R8 2.58897 0.00002 0.00000 0.00005 0.00005 2.58902 R9 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.64102 0.00002 0.00000 0.00008 0.00008 2.64110 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R13 2.58904 -0.00001 0.00000 -0.00009 -0.00009 2.58895 R14 5.07906 -0.00001 0.00000 0.00247 0.00247 5.08153 R15 6.34289 0.00000 0.00000 0.00829 0.00829 6.35118 R16 7.96349 0.00000 0.00000 0.00988 0.00988 7.97337 R17 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R18 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R19 2.59484 0.00001 0.00000 -0.00001 -0.00001 2.59482 R20 2.79951 -0.00001 0.00000 0.00003 0.00003 2.79954 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.79959 -0.00002 0.00000 -0.00019 -0.00019 2.79940 R23 2.63718 -0.00003 0.00000 -0.00004 -0.00004 2.63714 R24 2.25115 -0.00018 0.00000 -0.00038 -0.00038 2.25077 R25 2.63719 0.00000 0.00000 -0.00008 -0.00008 2.63711 R26 2.25102 -0.00004 0.00000 -0.00004 -0.00004 2.25098 A1 1.94903 0.00000 0.00000 0.00008 0.00008 1.94911 A2 1.89404 0.00000 0.00000 0.00006 0.00006 1.89410 A3 1.96503 0.00001 0.00000 -0.00003 -0.00003 1.96500 A4 1.85445 0.00001 0.00000 0.00009 0.00009 1.85454 A5 1.94446 -0.00001 0.00000 -0.00010 -0.00010 1.94436 A6 1.84987 0.00000 0.00000 -0.00010 -0.00010 1.84977 A7 1.96503 0.00000 0.00000 0.00008 0.00008 1.96511 A8 1.89414 -0.00001 0.00000 -0.00008 -0.00008 1.89406 A9 1.94897 0.00001 0.00000 -0.00007 -0.00007 1.94890 A10 1.84972 0.00001 0.00000 0.00008 0.00008 1.84980 A11 1.94444 -0.00001 0.00000 0.00004 0.00004 1.94448 A12 1.85458 0.00000 0.00000 -0.00005 -0.00005 1.85453 A13 2.08736 0.00000 0.00000 0.00016 0.00016 2.08752 A14 2.02432 0.00000 0.00000 -0.00019 -0.00019 2.02413 A15 2.09541 0.00001 0.00000 0.00013 0.00013 2.09553 A16 2.07678 0.00000 0.00000 -0.00005 -0.00005 2.07673 A17 2.09585 0.00000 0.00000 -0.00003 -0.00003 2.09583 A18 2.08350 0.00000 0.00000 0.00006 0.00006 2.08356 A19 2.08348 0.00000 0.00000 0.00004 0.00004 2.08352 A20 2.07676 0.00000 0.00000 0.00008 0.00008 2.07684 A21 2.09584 -0.00001 0.00000 -0.00003 -0.00003 2.09581 A22 2.16032 -0.00001 0.00000 -0.00032 -0.00032 2.16000 A23 1.52064 -0.00001 0.00000 -0.00171 -0.00171 1.51893 A24 1.53374 -0.00001 0.00000 -0.00190 -0.00190 1.53184 A25 2.08756 -0.00001 0.00000 -0.00017 -0.00017 2.08738 A26 2.02430 0.00000 0.00000 -0.00003 -0.00003 2.02427 A27 2.09538 0.00001 0.00000 0.00010 0.00010 2.09548 A28 2.20954 0.00000 0.00000 -0.00008 -0.00008 2.20947 A29 2.08961 0.00000 0.00000 0.00020 0.00020 2.08980 A30 1.88508 0.00000 0.00000 -0.00007 -0.00007 1.88501 A31 2.20951 0.00000 0.00000 -0.00003 -0.00003 2.20948 A32 1.88504 0.00000 0.00000 0.00011 0.00011 1.88515 A33 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08968 A34 1.86176 -0.00001 0.00000 -0.00006 -0.00006 1.86169 A35 2.28810 0.00001 0.00000 0.00013 0.00013 2.28823 A36 2.13316 -0.00001 0.00000 -0.00007 -0.00007 2.13309 A37 1.42460 -0.00001 0.00000 -0.00098 -0.00098 1.42362 A38 0.85519 -0.00001 0.00000 -0.00038 -0.00038 0.85481 A39 1.86175 -0.00001 0.00000 -0.00009 -0.00009 1.86166 A40 2.28822 -0.00001 0.00000 -0.00006 -0.00006 2.28815 A41 2.13304 0.00002 0.00000 0.00015 0.00015 2.13320 A42 1.92323 0.00001 0.00000 0.00010 0.00010 1.92333 A43 0.53966 0.00000 0.00000 -0.00151 -0.00151 0.53815 A44 1.12588 -0.00001 0.00000 -0.00161 -0.00161 1.12427 D1 2.20193 -0.00001 0.00000 0.00174 0.00174 2.20367 D2 -2.03932 0.00000 0.00000 0.00183 0.00183 -2.03749 D3 -0.00077 0.00000 0.00000 0.00168 0.00168 0.00092 D4 -2.04290 0.00000 0.00000 0.00194 0.00194 -2.04096 D5 -0.00096 0.00000 0.00000 0.00203 0.00203 0.00107 D6 2.03760 0.00000 0.00000 0.00188 0.00188 2.03947 D7 -0.00084 0.00000 0.00000 0.00184 0.00184 0.00100 D8 2.04110 0.00001 0.00000 0.00193 0.00193 2.04302 D9 -2.20353 0.00001 0.00000 0.00178 0.00178 -2.20176 D10 -0.75996 0.00001 0.00000 0.00021 0.00021 -0.75975 D11 -0.53988 0.00000 0.00000 -0.00029 -0.00029 -0.54016 D12 -2.82217 0.00000 0.00000 0.00004 0.00004 -2.82213 D13 -2.60208 -0.00001 0.00000 -0.00046 -0.00046 -2.60254 D14 1.45403 0.00000 0.00000 0.00015 0.00015 1.45418 D15 1.67411 0.00000 0.00000 -0.00035 -0.00034 1.67377 D16 -0.57273 0.00000 0.00000 -0.00127 -0.00127 -0.57400 D17 2.97712 0.00000 0.00000 -0.00103 -0.00103 2.97608 D18 -2.77795 0.00000 0.00000 -0.00127 -0.00127 -2.77923 D19 0.77189 0.00000 0.00000 -0.00103 -0.00103 0.77085 D20 1.49541 0.00000 0.00000 -0.00128 -0.00128 1.49413 D21 -1.23793 0.00000 0.00000 -0.00104 -0.00104 -1.23897 D22 0.57399 0.00000 0.00000 -0.00139 -0.00139 0.57259 D23 -2.97623 0.00000 0.00000 -0.00111 -0.00111 -2.97735 D24 -1.49418 0.00000 0.00000 -0.00138 -0.00138 -1.49557 D25 1.23878 0.00000 0.00000 -0.00110 -0.00110 1.23768 D26 2.77912 0.00000 0.00000 -0.00139 -0.00139 2.77773 D27 -0.77110 0.00000 0.00000 -0.00111 -0.00111 -0.77221 D28 1.81759 0.00000 0.00000 0.00299 0.00299 1.82058 D29 -0.39634 0.00000 0.00000 0.00291 0.00291 -0.39343 D30 -2.40322 0.00000 0.00000 0.00282 0.00282 -2.40040 D31 -0.60973 0.00000 0.00000 0.00011 0.00011 -0.60962 D32 2.78111 0.00000 0.00000 0.00016 0.00016 2.78127 D33 2.95726 0.00000 0.00000 -0.00011 -0.00011 2.95715 D34 0.06491 0.00000 0.00000 -0.00005 -0.00005 0.06486 D35 -2.89408 -0.00001 0.00000 0.00020 0.00020 -2.89388 D36 -0.00019 0.00000 0.00000 0.00061 0.00061 0.00042 D37 0.00005 0.00000 0.00000 0.00013 0.00013 0.00018 D38 2.89394 0.00000 0.00000 0.00054 0.00054 2.89448 D39 0.60958 0.00000 0.00000 -0.00002 -0.00002 0.60956 D40 -2.95700 0.00000 0.00000 -0.00031 -0.00031 -2.95731 D41 -2.78150 0.00001 0.00000 0.00039 0.00039 -2.78110 D42 -0.06490 0.00000 0.00000 0.00011 0.00011 -0.06479 D43 -1.37275 0.00001 0.00000 -0.00174 -0.00173 -1.37448 D44 -0.92852 0.00000 0.00000 -0.00318 -0.00318 -0.93171 D45 -0.77693 0.00002 0.00000 -0.00071 -0.00071 -0.77765 D46 -2.88549 0.00001 0.00000 -0.00192 -0.00192 -2.88741 D47 0.95320 0.00001 0.00000 0.00170 0.00170 0.95490 D48 -0.00017 0.00000 0.00000 0.00060 0.00060 0.00043 D49 -2.67014 0.00000 0.00000 0.00044 0.00044 -2.66969 D50 2.66975 0.00000 0.00000 0.00078 0.00078 2.67052 D51 -0.00022 0.00000 0.00000 0.00062 0.00062 0.00040 D52 2.77873 0.00000 0.00000 -0.00039 -0.00039 2.77834 D53 -0.38289 -0.00001 0.00000 -0.00068 -0.00068 -0.38357 D54 0.07067 0.00000 0.00000 -0.00047 -0.00047 0.07019 D55 -3.09096 -0.00001 0.00000 -0.00076 -0.00076 -3.09172 D56 -0.81346 0.00001 0.00000 0.00044 0.00043 -0.81303 D57 -0.07031 0.00000 0.00000 -0.00055 -0.00055 -0.07086 D58 3.09133 0.00000 0.00000 -0.00041 -0.00041 3.09092 D59 2.76165 0.00001 0.00000 0.00030 0.00030 2.76195 D60 -2.77839 0.00000 0.00000 -0.00068 -0.00068 -2.77907 D61 0.38325 0.00000 0.00000 -0.00054 -0.00054 0.38271 D62 -0.11739 -0.00001 0.00000 0.00011 0.00011 -0.11728 D63 3.04205 0.00000 0.00000 0.00036 0.00036 3.04241 D64 1.20801 -0.00001 0.00000 -0.00145 -0.00145 1.20656 D65 0.11726 0.00000 0.00000 0.00026 0.00026 0.11752 D66 -3.04219 0.00000 0.00000 0.00013 0.00013 -3.04205 D67 1.68878 0.00000 0.00000 0.00165 0.00165 1.69043 D68 -1.43012 0.00000 0.00000 0.00181 0.00181 -1.42831 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006097 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-8.240426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233573 -1.423314 0.737625 2 6 0 -2.676135 -0.866934 -0.607583 3 6 0 -2.861778 0.634726 -0.739577 4 6 0 -2.808468 1.424220 0.378858 5 6 0 -3.309147 0.925341 1.584573 6 1 0 -2.642477 1.052792 -1.704233 7 1 0 -1.605448 -1.039086 -0.634413 8 1 0 -3.087658 -1.390791 -1.456341 9 1 0 -3.929320 -2.232142 0.576590 10 1 0 -2.409197 -1.840488 1.306050 11 1 0 -2.606124 2.474111 0.287020 12 1 0 -3.484159 1.599439 2.401040 13 6 0 -3.837740 -0.338295 1.611993 14 1 0 -4.377748 -0.676933 2.476367 15 6 0 -5.609684 0.195644 0.313251 16 1 0 -6.032391 0.761961 1.107754 17 6 0 -5.118032 0.687027 -0.870929 18 1 0 -5.086484 1.707049 -1.169589 19 6 0 -6.065059 -1.194371 0.078321 20 6 0 -5.245953 -0.374915 -1.895822 21 8 0 -5.733857 -1.506484 -1.240902 22 8 0 -6.594416 -1.977922 0.802503 23 8 0 -4.992282 -0.374593 -3.059663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558808 0.000000 3 C 2.560446 1.518838 0.000000 4 C 2.901357 2.497992 1.370051 0.000000 5 C 2.497842 2.901466 2.384590 1.397608 0.000000 6 H 3.527487 2.211135 1.073980 2.122446 3.358114 7 H 2.163541 1.084770 2.095488 2.922644 3.418400 8 H 2.199054 1.078966 2.160437 3.371971 3.828927 9 H 1.078982 2.199212 3.330296 3.829411 3.371995 10 H 1.084774 2.163575 3.242854 3.417224 2.921865 11 H 3.973243 3.459451 2.121933 1.073149 2.139292 12 H 3.459303 3.973376 3.343876 2.139271 1.073152 13 C 1.518816 2.560333 2.725647 2.384634 1.370014 14 H 2.211209 3.527370 3.789579 3.358128 2.122378 15 C 2.906376 3.253109 2.975269 3.059496 2.727854 16 H 3.570127 4.106110 3.671730 3.370987 2.769496 17 C 3.254562 2.906374 2.260679 2.727546 3.059142 18 H 4.107300 3.570857 2.506811 2.768942 3.369777 19 C 2.916233 3.473110 3.778301 4.189598 3.789067 20 C 3.476184 2.916437 2.835589 3.788454 4.189872 21 O 3.189500 3.187442 3.617312 4.446409 4.447056 22 O 3.406915 4.309938 4.810044 5.107587 4.453489 23 O 4.314194 3.408758 3.307653 4.452887 5.108003 6 7 8 9 10 6 H 0.000000 7 H 2.568247 0.000000 8 H 2.496143 1.730956 0.000000 9 H 4.201060 2.879287 2.355648 0.000000 10 H 4.181780 2.248034 2.879816 1.730976 0.000000 11 H 2.446744 3.767352 4.267160 4.897297 4.437676 12 H 4.226170 4.439070 4.896741 4.267060 3.766649 13 C 3.789607 3.243543 3.329421 2.160348 2.095452 14 H 4.845671 4.182553 4.200014 2.495780 2.568792 15 C 3.689073 4.296106 3.465378 2.964307 3.921045 16 H 4.413997 5.086918 4.458742 3.697255 4.465377 17 C 2.637528 3.920925 2.963521 3.468414 4.297134 18 H 2.585937 4.466013 3.697856 4.461546 5.087403 19 C 4.465569 4.518875 3.355397 2.426236 3.910257 20 C 2.975423 3.909673 2.425569 3.360897 4.521843 21 O 4.039951 4.198815 2.657474 2.661994 4.201415 22 O 5.575552 5.275978 4.212417 2.686708 4.217642 23 O 3.065323 4.218297 2.689032 4.219326 5.280211 11 12 13 14 15 11 H 0.000000 12 H 2.450526 0.000000 13 C 3.343958 2.121892 0.000000 14 H 4.226224 2.446639 1.073977 0.000000 15 C 3.770076 3.293532 2.260886 2.637826 0.000000 16 H 3.917188 2.977825 2.506254 2.584833 1.063311 17 C 3.293053 3.769326 2.975791 3.689553 1.373121 18 H 2.976958 3.915152 3.671510 4.413464 2.181031 19 C 5.046340 4.456617 2.836541 2.977480 1.481452 20 C 4.455383 5.046286 3.780101 4.467777 2.310377 21 O 5.287949 5.288822 3.619245 4.042930 2.308258 22 O 5.999399 5.002652 3.308007 3.067248 2.435868 23 O 5.000915 5.999209 4.812343 5.578233 3.476047 16 17 18 19 20 16 H 0.000000 17 C 2.181021 0.000000 18 H 2.640875 1.063314 0.000000 19 C 2.210890 2.310324 3.306527 0.000000 20 C 3.306424 1.481381 2.210750 2.289035 0.000000 21 O 3.278895 2.308162 3.278867 1.395514 1.395500 22 O 2.813541 3.475923 4.443199 1.191055 3.415984 23 O 4.443078 2.435859 2.813270 3.416113 1.191166 21 22 23 21 O 0.000000 22 O 2.266787 0.000000 23 O 2.266937 4.478150 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 0.942790 -0.780799 -1.440650 2 6 0 0.939845 0.778005 -1.442335 3 6 0 1.370606 1.363764 -0.108843 4 6 0 2.296799 0.702013 0.653581 5 6 0 2.298561 -0.695592 0.655498 6 1 0 1.239458 2.423754 0.003646 7 1 0 1.667316 1.123185 -2.169221 8 1 0 -0.013101 1.174180 -1.757146 9 1 0 -0.008299 -1.181463 -1.755451 10 1 0 1.672332 -1.124840 -2.166005 11 1 0 2.850602 1.230221 1.405877 12 1 0 2.853569 -1.220301 1.409357 13 6 0 1.374440 -1.361878 -0.105424 14 1 0 1.246154 -2.421908 0.009928 15 6 0 -0.385407 -0.686152 1.142751 16 1 0 -0.075168 -1.319370 1.938627 17 6 0 -0.386602 0.686968 1.142091 18 1 0 -0.077131 1.321504 1.937219 19 6 0 -1.436695 -1.145392 0.205418 20 6 0 -1.438970 1.143642 0.204829 21 8 0 -1.967103 -0.001546 -0.392699 22 8 0 -1.814621 -2.240329 -0.071883 23 8 0 -1.819268 2.237819 -0.072710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022594 0.9009417 0.6866308 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2997743252 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 0.000009 -0.000725 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591192 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0019 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 -0.000006657 0.000015750 0.000009464 2 6 -0.000010615 -0.000011445 -0.000003933 3 6 0.000019805 0.000001226 0.000012607 4 6 -0.000007396 -0.000017338 -0.000014476 5 6 0.000012906 0.000007216 0.000016654 6 1 -0.000004983 0.000014071 0.000004334 7 1 0.000000509 0.000003010 -0.000003105 8 1 0.000007974 -0.000001792 -0.000006954 9 1 -0.000002046 -0.000001196 -0.000005113 10 1 0.000000187 -0.000002278 0.000000628 11 1 -0.000004704 -0.000000762 0.000001775 12 1 0.000000658 0.000003724 -0.000004228 13 6 0.000014895 -0.000007341 -0.000012187 14 1 -0.000005281 0.000008055 -0.000000704 15 6 -0.000018608 0.000015612 -0.000002326 16 1 -0.000003354 -0.000007029 0.000000790 17 6 0.000004459 0.000020197 0.000021655 18 1 0.000003116 -0.000001796 0.000001254 19 6 0.000108105 0.000133360 -0.000108975 20 6 0.000000208 -0.000011555 -0.000000280 21 8 -0.000005871 -0.000018794 -0.000038192 22 8 -0.000103940 -0.000134157 0.000134573 23 8 0.000000634 -0.000006739 -0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134573 RMS 0.000037126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216275 RMS 0.000020136 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28743 -0.00009 0.00426 0.00865 0.01045 Eigenvalues --- 0.01321 0.01913 0.02169 0.02477 0.02967 Eigenvalues --- 0.03250 0.03788 0.03946 0.04422 0.04718 Eigenvalues --- 0.05070 0.05320 0.05510 0.06128 0.07164 Eigenvalues --- 0.07185 0.07905 0.09030 0.09920 0.10391 Eigenvalues --- 0.10880 0.11384 0.12069 0.12264 0.12389 Eigenvalues --- 0.14254 0.15887 0.17606 0.18617 0.20263 Eigenvalues --- 0.20859 0.22300 0.23083 0.24317 0.25694 Eigenvalues --- 0.27576 0.29010 0.31661 0.33900 0.35148 Eigenvalues --- 0.35412 0.37805 0.39600 0.40196 0.40594 Eigenvalues --- 0.40625 0.40685 0.40740 0.40871 0.41049 Eigenvalues --- 0.42161 0.44297 0.47112 0.54816 0.62955 Eigenvalues --- 0.66944 0.74214 0.83022 Eigenvectors required to have negative eigenvalues: D45 D59 R15 R19 D64 1 -0.31411 -0.24838 0.21440 -0.20763 0.19731 R8 A44 D31 R10 R13 1 -0.19366 0.18825 0.17984 0.17679 -0.17560 RFO step: Lambda0=5.266790865D-09 Lambda=-9.11135764D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.02980896 RMS(Int)= 0.00114532 Iteration 2 RMS(Cart)= 0.00149491 RMS(Int)= 0.00023031 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00023031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94572 0.00001 0.00000 0.00113 0.00125 2.94697 R2 2.03898 0.00001 0.00000 0.00086 0.00124 2.04022 R3 2.04993 0.00000 0.00000 0.00021 0.00021 2.05014 R4 2.87015 0.00000 0.00000 -0.00217 -0.00210 2.86805 R5 2.87019 0.00001 0.00000 0.00170 0.00164 2.87182 R6 2.04992 0.00000 0.00000 -0.00019 -0.00019 2.04973 R7 2.03895 0.00001 0.00000 -0.00040 -0.00068 2.03827 R8 2.58902 -0.00002 0.00000 0.00110 0.00102 2.59004 R9 2.02953 0.00000 0.00000 0.00005 0.00005 2.02958 R10 2.64110 -0.00001 0.00000 0.00000 -0.00001 2.64109 R11 2.02796 0.00000 0.00000 0.00002 0.00002 2.02798 R12 2.02796 0.00000 0.00000 -0.00011 -0.00011 2.02785 R13 2.58895 0.00000 0.00000 0.00012 0.00019 2.58914 R14 5.08153 0.00000 0.00000 0.07437 0.07481 5.15634 R15 6.35118 0.00000 0.00000 0.17722 0.17733 6.52851 R16 7.97337 -0.00001 0.00000 0.21615 0.21568 8.18905 R17 2.02952 0.00000 0.00000 -0.00017 -0.00017 2.02935 R18 2.00937 0.00000 0.00000 -0.00034 -0.00034 2.00902 R19 2.59482 0.00000 0.00000 -0.00017 -0.00019 2.59464 R20 2.79954 0.00000 0.00000 -0.00142 -0.00144 2.79809 R21 2.00937 0.00000 0.00000 0.00019 0.00019 2.00957 R22 2.79940 0.00003 0.00000 0.00255 0.00257 2.80197 R23 2.63714 0.00002 0.00000 0.00130 0.00130 2.63844 R24 2.25077 0.00022 0.00000 0.00646 0.00646 2.25723 R25 2.63711 0.00001 0.00000 0.00001 0.00003 2.63714 R26 2.25098 0.00001 0.00000 0.00007 0.00022 2.25119 A1 1.94911 -0.00001 0.00000 0.00380 0.00389 1.95300 A2 1.89410 0.00000 0.00000 -0.00071 -0.00029 1.89381 A3 1.96500 0.00000 0.00000 -0.00128 -0.00179 1.96321 A4 1.85454 0.00000 0.00000 -0.00089 -0.00111 1.85343 A5 1.94436 0.00002 0.00000 -0.00130 -0.00100 1.94336 A6 1.84977 0.00000 0.00000 0.00018 0.00013 1.84990 A7 1.96511 -0.00001 0.00000 0.00043 0.00053 1.96564 A8 1.89406 0.00001 0.00000 -0.00185 -0.00174 1.89232 A9 1.94890 0.00000 0.00000 0.00062 0.00029 1.94919 A10 1.84980 0.00000 0.00000 -0.00182 -0.00189 1.84790 A11 1.94448 0.00001 0.00000 0.00363 0.00350 1.94798 A12 1.85453 -0.00001 0.00000 -0.00145 -0.00110 1.85343 A13 2.08752 0.00000 0.00000 0.00087 0.00081 2.08833 A14 2.02413 0.00001 0.00000 -0.00002 -0.00001 2.02412 A15 2.09553 -0.00002 0.00000 -0.00045 -0.00038 2.09515 A16 2.07673 0.00001 0.00000 0.00059 0.00043 2.07716 A17 2.09583 0.00000 0.00000 -0.00138 -0.00131 2.09451 A18 2.08356 -0.00001 0.00000 -0.00014 -0.00007 2.08349 A19 2.08352 0.00000 0.00000 -0.00066 -0.00068 2.08284 A20 2.07684 -0.00001 0.00000 -0.00142 -0.00141 2.07543 A21 2.09581 0.00001 0.00000 0.00245 0.00246 2.09827 A22 2.16000 0.00001 0.00000 -0.01576 -0.01614 2.14386 A23 1.51893 0.00002 0.00000 -0.03629 -0.03636 1.48257 A24 1.53184 0.00001 0.00000 -0.04032 -0.04036 1.49148 A25 2.08738 0.00000 0.00000 -0.00228 -0.00222 2.08516 A26 2.02427 0.00001 0.00000 0.00263 0.00257 2.02684 A27 2.09548 -0.00001 0.00000 0.00016 0.00015 2.09563 A28 2.20947 0.00000 0.00000 0.00289 0.00291 2.21238 A29 2.08980 -0.00001 0.00000 0.00029 0.00031 2.09011 A30 1.88501 0.00000 0.00000 -0.00077 -0.00082 1.88419 A31 2.20948 0.00000 0.00000 -0.00082 -0.00082 2.20866 A32 1.88515 -0.00001 0.00000 0.00072 0.00070 1.88585 A33 2.08968 0.00000 0.00000 -0.00280 -0.00280 2.08688 A34 1.86169 0.00000 0.00000 0.00207 0.00203 1.86372 A35 2.28823 -0.00001 0.00000 -0.00136 -0.00135 2.28689 A36 2.13309 0.00001 0.00000 -0.00062 -0.00061 2.13248 A37 1.42362 0.00000 0.00000 -0.02446 -0.02428 1.39935 A38 0.85481 0.00002 0.00000 -0.00353 -0.00316 0.85165 A39 1.86166 0.00000 0.00000 -0.00091 -0.00098 1.86068 A40 2.28815 0.00000 0.00000 0.00035 0.00028 2.28843 A41 2.13320 -0.00001 0.00000 0.00059 0.00072 2.13392 A42 1.92333 -0.00001 0.00000 -0.00068 -0.00066 1.92266 A43 0.53815 0.00000 0.00000 -0.02918 -0.02917 0.50898 A44 1.12427 0.00002 0.00000 -0.03411 -0.03473 1.08955 D1 2.20367 0.00001 0.00000 0.03071 0.03077 2.23444 D2 -2.03749 0.00001 0.00000 0.02753 0.02764 -2.00985 D3 0.00092 0.00000 0.00000 0.02498 0.02540 0.02631 D4 -2.04096 0.00000 0.00000 0.03138 0.03148 -2.00947 D5 0.00107 0.00000 0.00000 0.02821 0.02836 0.02942 D6 2.03947 0.00000 0.00000 0.02566 0.02611 2.06558 D7 0.00100 0.00000 0.00000 0.03040 0.03041 0.03140 D8 2.04302 -0.00001 0.00000 0.02723 0.02728 2.07030 D9 -2.20176 -0.00001 0.00000 0.02468 0.02503 -2.17672 D10 -0.75975 0.00000 0.00000 0.00548 0.00612 -0.75363 D11 -0.54016 0.00000 0.00000 -0.00571 -0.00466 -0.54483 D12 -2.82213 0.00000 0.00000 0.00480 0.00503 -2.81710 D13 -2.60254 0.00000 0.00000 -0.00639 -0.00575 -2.60829 D14 1.45418 0.00000 0.00000 0.00574 0.00600 1.46018 D15 1.67377 0.00000 0.00000 -0.00545 -0.00478 1.66899 D16 -0.57400 0.00000 0.00000 -0.02559 -0.02568 -0.59968 D17 2.97608 0.00000 0.00000 -0.02697 -0.02702 2.94906 D18 -2.77923 0.00000 0.00000 -0.02864 -0.02868 -2.80791 D19 0.77085 0.00000 0.00000 -0.03002 -0.03002 0.74084 D20 1.49413 0.00000 0.00000 -0.02704 -0.02694 1.46719 D21 -1.23897 0.00000 0.00000 -0.02843 -0.02828 -1.26725 D22 0.57259 0.00000 0.00000 -0.02022 -0.02012 0.55248 D23 -2.97735 0.00000 0.00000 -0.01929 -0.01914 -2.99649 D24 -1.49557 0.00000 0.00000 -0.01706 -0.01711 -1.51267 D25 1.23768 0.00000 0.00000 -0.01614 -0.01613 1.22154 D26 2.77773 0.00000 0.00000 -0.01613 -0.01647 2.76125 D27 -0.77221 0.00000 0.00000 -0.01520 -0.01550 -0.78772 D28 1.82058 -0.00001 0.00000 0.05981 0.05962 1.88020 D29 -0.39343 -0.00001 0.00000 0.05588 0.05591 -0.33753 D30 -2.40040 0.00000 0.00000 0.05704 0.05702 -2.34338 D31 -0.60962 0.00000 0.00000 -0.00114 -0.00121 -0.61084 D32 2.78127 0.00000 0.00000 0.00306 0.00308 2.78435 D33 2.95715 -0.00001 0.00000 -0.00222 -0.00233 2.95482 D34 0.06486 0.00000 0.00000 0.00198 0.00196 0.06682 D35 -2.89388 0.00000 0.00000 0.00753 0.00763 -2.88625 D36 0.00042 0.00000 0.00000 0.00955 0.00961 0.01003 D37 0.00018 0.00000 0.00000 0.00318 0.00319 0.00337 D38 2.89448 -0.00001 0.00000 0.00520 0.00517 2.89965 D39 0.60956 0.00001 0.00000 0.00460 0.00472 0.61428 D40 -2.95731 0.00001 0.00000 0.00658 0.00665 -2.95066 D41 -2.78110 0.00000 0.00000 0.00618 0.00626 -2.77485 D42 -0.06479 0.00000 0.00000 0.00816 0.00819 -0.05660 D43 -1.37448 0.00000 0.00000 -0.02707 -0.02607 -1.40055 D44 -0.93171 -0.00002 0.00000 -0.05879 -0.05851 -0.99021 D45 -0.77765 -0.00003 0.00000 -0.01500 -0.01510 -0.79275 D46 -2.88741 -0.00002 0.00000 -0.04304 -0.04323 -2.93064 D47 0.95490 0.00000 0.00000 0.03595 0.03654 0.99144 D48 0.00043 0.00000 0.00000 0.00474 0.00474 0.00517 D49 -2.66969 0.00001 0.00000 0.01191 0.01191 -2.65779 D50 2.67052 0.00000 0.00000 0.00999 0.01000 2.68053 D51 0.00040 0.00000 0.00000 0.01716 0.01717 0.01757 D52 2.77834 0.00000 0.00000 -0.01037 -0.01038 2.76796 D53 -0.38357 0.00001 0.00000 -0.00561 -0.00561 -0.38918 D54 0.07019 -0.00001 0.00000 -0.01605 -0.01606 0.05413 D55 -3.09172 0.00000 0.00000 -0.01129 -0.01129 -3.10301 D56 -0.81303 -0.00002 0.00000 0.00619 0.00612 -0.80691 D57 -0.07086 0.00000 0.00000 -0.01226 -0.01226 -0.08312 D58 3.09092 -0.00001 0.00000 -0.01368 -0.01355 3.07737 D59 2.76195 -0.00001 0.00000 0.01224 0.01215 2.77410 D60 -2.77907 0.00001 0.00000 -0.00620 -0.00622 -2.78529 D61 0.38271 0.00000 0.00000 -0.00763 -0.00751 0.37520 D62 -0.11728 0.00001 0.00000 0.00823 0.00824 -0.10903 D63 3.04241 0.00000 0.00000 0.00401 0.00400 3.04642 D64 1.20656 0.00001 0.00000 -0.03775 -0.03754 1.16902 D65 0.11752 0.00000 0.00000 0.00178 0.00178 0.11929 D66 -3.04205 0.00000 0.00000 0.00305 0.00292 -3.03913 D67 1.69043 0.00000 0.00000 0.03247 0.03243 1.72286 D68 -1.42831 0.00000 0.00000 0.03087 0.03099 -1.39732 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.127242 0.001800 NO RMS Displacement 0.030564 0.001200 NO Predicted change in Energy=-5.352811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226912 -1.421762 0.767862 2 6 0 -2.699482 -0.884967 -0.598013 3 6 0 -2.872971 0.617940 -0.741790 4 6 0 -2.805596 1.417674 0.369249 5 6 0 -3.303926 0.935530 1.582713 6 1 0 -2.657241 1.025680 -1.711686 7 1 0 -1.631293 -1.066519 -0.648240 8 1 0 -3.134372 -1.416435 -1.429762 9 1 0 -3.912466 -2.245797 0.639029 10 1 0 -2.386630 -1.812603 1.331910 11 1 0 -2.597528 2.465260 0.264637 12 1 0 -3.473965 1.620872 2.390747 13 6 0 -3.833876 -0.327193 1.626315 14 1 0 -4.377757 -0.652852 2.493131 15 6 0 -5.610155 0.181557 0.308852 16 1 0 -6.042203 0.726104 1.113245 17 6 0 -5.117685 0.699697 -0.863409 18 1 0 -5.091033 1.726104 -1.140233 19 6 0 -6.044052 -1.209579 0.046343 20 6 0 -5.245879 -0.338468 -1.914265 21 8 0 -5.719622 -1.489113 -1.282562 22 8 0 -6.559558 -2.017830 0.758912 23 8 0 -5.002927 -0.307260 -3.080091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559469 0.000000 3 C 2.562168 1.519704 0.000000 4 C 2.898067 2.499802 1.370591 0.000000 5 C 2.495343 2.904330 2.385352 1.397602 0.000000 6 H 3.530248 2.211928 1.074006 2.122724 3.358481 7 H 2.162762 1.084671 2.094736 2.930100 3.432646 8 H 2.199578 1.078608 2.163404 3.372937 3.825637 9 H 1.079638 2.203058 3.344877 3.836529 3.373678 10 H 1.084887 2.164021 3.231764 3.396607 2.908018 11 H 3.969672 3.461009 2.121640 1.073160 2.139251 12 H 3.457226 3.976398 3.343629 2.138799 1.073091 13 C 1.517705 2.558437 2.724801 2.383723 1.370116 14 H 2.211837 3.525004 3.787348 3.357029 2.122482 15 C 2.908809 3.229844 2.964195 3.065482 2.740417 16 H 3.557876 4.086286 3.673810 3.392259 2.786112 17 C 3.276684 2.903326 2.249493 2.716743 3.054317 18 H 4.126116 3.582068 2.511291 2.756245 3.351596 19 C 2.915801 3.421508 3.743893 4.182621 3.803974 20 C 3.527543 2.918102 2.814268 3.775374 4.197989 21 O 3.228371 3.155130 3.582670 4.435023 4.463662 22 O 3.385544 4.245564 4.773920 5.103602 4.472150 23 O 4.382132 3.435159 3.295505 4.438648 5.115943 6 7 8 9 10 6 H 0.000000 7 H 2.561403 0.000000 8 H 2.504208 1.729874 0.000000 9 H 4.219480 2.872544 2.360756 0.000000 10 H 4.170439 2.246813 2.888408 1.730871 0.000000 11 H 2.445774 3.773648 4.269279 4.905435 4.414030 12 H 4.225073 4.455665 4.892529 4.267544 3.753956 13 C 3.789062 3.251397 3.318940 2.159155 2.094669 14 H 4.843359 4.193137 4.185469 2.488305 2.580318 15 C 3.676250 4.278441 3.421382 2.980471 3.926122 16 H 4.419043 5.076658 4.417333 3.686848 4.456013 17 C 2.622904 3.914173 2.955047 3.519347 4.311582 18 H 2.596246 4.473322 3.713206 4.508968 5.093892 19 C 4.422390 4.469380 3.269238 2.443089 3.923399 20 C 2.933084 3.898476 2.419756 3.454737 4.570124 21 O 3.985787 4.158772 2.590457 2.744248 4.248405 22 O 5.531264 5.212760 4.108998 2.659593 4.217080 23 O 3.025145 4.225907 2.728617 4.333461 5.345729 11 12 13 14 15 11 H 0.000000 12 H 2.449790 0.000000 13 C 3.343728 2.123405 0.000000 14 H 4.225875 2.448907 1.073885 0.000000 15 C 3.780631 3.311981 2.269295 2.643126 0.000000 16 H 3.951023 3.004741 2.499876 2.564368 1.063130 17 C 3.277330 3.760307 2.983521 3.693676 1.373022 18 H 2.955940 3.885074 3.667460 4.401083 2.180587 19 C 5.042878 4.484755 2.856536 3.012185 1.480688 20 C 4.429703 5.050923 3.811770 4.503067 2.312006 21 O 5.270518 5.311137 3.656181 4.093384 2.309918 22 O 6.003339 5.042214 3.322647 3.103375 2.437463 23 O 4.965885 5.998790 4.849468 5.618814 3.477442 16 17 18 19 20 16 H 0.000000 17 C 2.182336 0.000000 18 H 2.642515 1.063416 0.000000 19 C 2.210237 2.308925 3.306727 0.000000 20 C 3.306548 1.482740 2.210330 2.289082 0.000000 21 O 3.278892 2.308442 3.279177 1.396203 1.395516 22 O 2.814673 3.477912 4.447512 1.194476 3.419340 23 O 4.442072 2.437378 2.811651 3.416535 1.191281 21 22 23 21 O 0.000000 22 O 2.269945 0.000000 23 O 2.267496 4.481863 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 0.994256 -0.823839 -1.412428 2 6 0 0.892864 0.731361 -1.467344 3 6 0 1.303937 1.390466 -0.161167 4 6 0 2.263854 0.803795 0.621711 5 6 0 2.329561 -0.590930 0.682674 6 1 0 1.124233 2.446968 -0.090469 7 1 0 1.589932 1.094118 -2.215017 8 1 0 -0.085326 1.055919 -1.785464 9 1 0 0.077065 -1.298524 -1.727155 10 1 0 1.757028 -1.144205 -2.114228 11 1 0 2.793800 1.388065 1.349350 12 1 0 2.906603 -1.056700 1.458307 13 6 0 1.439098 -1.328793 -0.052072 14 1 0 1.353380 -2.386775 0.110885 15 6 0 -0.368959 -0.673850 1.152785 16 1 0 -0.047207 -1.289492 1.957587 17 6 0 -0.402712 0.698579 1.130677 18 1 0 -0.107123 1.352015 1.915854 19 6 0 -1.400620 -1.171018 0.214204 20 6 0 -1.474251 1.116800 0.195041 21 8 0 -1.968818 -0.048786 -0.391709 22 8 0 -1.743706 -2.282585 -0.056870 23 8 0 -1.890545 2.196770 -0.086937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021660 0.9004018 0.6860197 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1015590608 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.012467 0.000046 -0.015517 Ang= 2.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603531544 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0020 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 -0.000044131 -0.000196571 -0.000244599 2 6 0.000637219 0.000029193 0.000131217 3 6 -0.000425664 -0.000149158 -0.000197394 4 6 -0.000016021 0.000151372 0.000336288 5 6 -0.000112169 -0.000108879 -0.000509165 6 1 0.000188214 -0.000086178 -0.000002474 7 1 0.000027106 -0.000097857 0.000007668 8 1 -0.000220818 0.000010730 0.000062168 9 1 -0.000096760 0.000461485 -0.000289354 10 1 0.000043980 0.000057351 -0.000011480 11 1 0.000104773 -0.000004255 0.000039656 12 1 -0.000171256 -0.000067283 0.000032782 13 6 -0.000449826 0.000304142 0.000148595 14 1 0.000290448 -0.000125738 0.000144051 15 6 0.000502431 -0.000432174 0.000513239 16 1 -0.000049423 0.000191254 -0.000063145 17 6 0.000090997 -0.000324110 -0.000755817 18 1 0.000042914 0.000027541 0.000048567 19 6 -0.003063169 -0.003727045 0.003109412 20 6 -0.000239999 0.000056616 -0.000028915 21 8 0.000118186 0.000179220 0.000604097 22 8 0.002801126 0.003784068 -0.003688717 23 8 0.000041843 0.000066276 0.000613320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003784068 RMS 0.001029240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005969936 RMS 0.000533992 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 35 38 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28528 -0.00537 0.00040 0.00822 0.00970 Eigenvalues --- 0.01310 0.01880 0.02159 0.02476 0.02946 Eigenvalues --- 0.03221 0.03759 0.03933 0.04414 0.04693 Eigenvalues --- 0.05061 0.05343 0.05468 0.06115 0.07157 Eigenvalues --- 0.07286 0.07883 0.09217 0.09927 0.10373 Eigenvalues --- 0.10936 0.11221 0.12068 0.12328 0.12373 Eigenvalues --- 0.14199 0.15845 0.17561 0.18511 0.20184 Eigenvalues --- 0.20910 0.22485 0.23072 0.24474 0.25814 Eigenvalues --- 0.27490 0.28911 0.31606 0.33872 0.35137 Eigenvalues --- 0.35504 0.37775 0.39595 0.40192 0.40592 Eigenvalues --- 0.40623 0.40684 0.40740 0.40870 0.41047 Eigenvalues --- 0.42079 0.44277 0.47094 0.54797 0.62857 Eigenvalues --- 0.69628 0.75801 0.82472 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 D64 1 -0.31529 -0.25098 -0.20708 0.20493 0.19983 R8 A44 D31 R10 R13 1 -0.19440 0.18595 0.18544 0.17619 -0.17617 RFO step: Lambda0=2.572962013D-06 Lambda=-5.37515054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.04300139 RMS(Int)= 0.00230765 Iteration 2 RMS(Cart)= 0.00247447 RMS(Int)= 0.00098977 Iteration 3 RMS(Cart)= 0.00002035 RMS(Int)= 0.00098974 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00098974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94697 -0.00018 0.00000 0.00208 0.00336 2.95033 R2 2.04022 -0.00024 0.00000 -0.00514 -0.00714 2.03308 R3 2.05014 0.00001 0.00000 0.00185 0.00185 2.05199 R4 2.86805 0.00012 0.00000 -0.01222 -0.01235 2.85570 R5 2.87182 -0.00005 0.00000 0.00093 0.00088 2.87271 R6 2.04973 0.00004 0.00000 0.00051 0.00051 2.05024 R7 2.03827 -0.00004 0.00000 -0.00012 0.00307 2.04134 R8 2.59004 0.00024 0.00000 0.01197 0.01225 2.60229 R9 2.02958 0.00001 0.00000 0.00046 0.00046 2.03004 R10 2.64109 -0.00011 0.00000 0.00623 0.00645 2.64753 R11 2.02798 0.00001 0.00000 0.00051 0.00051 2.02849 R12 2.02785 0.00001 0.00000 -0.00046 -0.00046 2.02738 R13 2.58914 -0.00021 0.00000 -0.00319 -0.00325 2.58589 R14 5.15634 0.00003 0.00000 0.21672 0.21810 5.37444 R15 6.52851 -0.00030 0.00000 0.05226 0.05204 6.58055 R16 8.18905 -0.00018 0.00000 0.09686 0.09544 8.28450 R17 2.02935 0.00001 0.00000 -0.00089 -0.00089 2.02845 R18 2.00902 0.00007 0.00000 -0.00123 -0.00123 2.00780 R19 2.59464 0.00029 0.00000 -0.00784 -0.00742 2.58721 R20 2.79809 0.00000 0.00000 -0.00466 -0.00442 2.79367 R21 2.00957 0.00002 0.00000 0.00348 0.00348 2.01304 R22 2.80197 -0.00053 0.00000 0.00761 0.00764 2.80961 R23 2.63844 -0.00047 0.00000 0.01622 0.01594 2.65439 R24 2.25723 -0.00597 0.00000 -0.04352 -0.04352 2.21371 R25 2.63714 -0.00010 0.00000 -0.01766 -0.01808 2.61906 R26 2.25119 -0.00040 0.00000 0.00331 0.00283 2.25402 A1 1.95300 0.00018 0.00000 0.02395 0.02359 1.97659 A2 1.89381 -0.00016 0.00000 -0.02327 -0.02363 1.87018 A3 1.96321 0.00007 0.00000 -0.00173 -0.00169 1.96152 A4 1.85343 0.00012 0.00000 -0.01869 -0.01861 1.83483 A5 1.94336 -0.00034 0.00000 0.00546 0.00552 1.94888 A6 1.84990 0.00013 0.00000 0.01130 0.01160 1.86150 A7 1.96564 0.00000 0.00000 0.00690 0.00465 1.97029 A8 1.89232 -0.00005 0.00000 -0.02555 -0.02663 1.86570 A9 1.94919 -0.00007 0.00000 0.00990 0.01256 1.96175 A10 1.84790 0.00014 0.00000 -0.02895 -0.02816 1.81975 A11 1.94798 -0.00013 0.00000 0.03515 0.03396 1.98194 A12 1.85343 0.00013 0.00000 -0.00262 -0.00332 1.85011 A13 2.08833 0.00001 0.00000 -0.02670 -0.02775 2.06058 A14 2.02412 -0.00013 0.00000 0.00000 -0.00004 2.02408 A15 2.09515 0.00011 0.00000 0.00481 0.00408 2.09923 A16 2.07716 -0.00014 0.00000 -0.00632 -0.00601 2.07116 A17 2.09451 0.00008 0.00000 -0.00151 -0.00194 2.09257 A18 2.08349 0.00006 0.00000 0.00041 0.00017 2.08366 A19 2.08284 0.00007 0.00000 -0.00094 -0.00088 2.08197 A20 2.07543 0.00020 0.00000 0.00483 0.00488 2.08030 A21 2.09827 -0.00024 0.00000 -0.00227 -0.00231 2.09595 A22 2.14386 -0.00030 0.00000 -0.12586 -0.12518 2.01868 A23 1.48257 -0.00027 0.00000 -0.01178 -0.01354 1.46903 A24 1.49148 -0.00021 0.00000 -0.01808 -0.01955 1.47193 A25 2.08516 -0.00007 0.00000 0.01535 0.01368 2.09885 A26 2.02684 -0.00005 0.00000 0.00700 0.00632 2.03316 A27 2.09563 0.00010 0.00000 0.00861 0.00767 2.10329 A28 2.21238 -0.00009 0.00000 0.01605 0.01338 2.22576 A29 2.09011 0.00021 0.00000 0.02573 0.02331 2.11342 A30 1.88419 -0.00017 0.00000 0.00541 0.00461 1.88880 A31 2.20866 -0.00002 0.00000 -0.01525 -0.01666 2.19200 A32 1.88585 0.00006 0.00000 -0.00292 -0.00292 1.88293 A33 2.08688 0.00002 0.00000 -0.01573 -0.01721 2.06966 A34 1.86372 -0.00005 0.00000 -0.00671 -0.00630 1.85742 A35 2.28689 0.00032 0.00000 0.01869 0.01843 2.30531 A36 2.13248 -0.00027 0.00000 -0.01176 -0.01203 2.12045 A37 1.39935 -0.00028 0.00000 -0.01192 -0.01123 1.38811 A38 0.85165 -0.00011 0.00000 -0.01444 -0.01488 0.83678 A39 1.86068 -0.00006 0.00000 0.00048 0.00035 1.86104 A40 2.28843 -0.00008 0.00000 -0.00937 -0.00936 2.27907 A41 2.13392 0.00014 0.00000 0.00893 0.00905 2.14297 A42 1.92266 0.00020 0.00000 0.00119 0.00101 1.92367 A43 0.50898 0.00002 0.00000 0.01698 0.01837 0.52735 A44 1.08955 -0.00022 0.00000 0.00364 0.00396 1.09351 D1 2.23444 -0.00025 0.00000 -0.06971 -0.06908 2.16536 D2 -2.00985 -0.00011 0.00000 -0.11754 -0.11719 -2.12704 D3 0.02631 -0.00002 0.00000 -0.13071 -0.13046 -0.10415 D4 -2.00947 -0.00009 0.00000 -0.09314 -0.09320 -2.10268 D5 0.02942 0.00005 0.00000 -0.14097 -0.14131 -0.11189 D6 2.06558 0.00013 0.00000 -0.15414 -0.15458 1.91100 D7 0.03140 0.00000 0.00000 -0.09502 -0.09477 -0.06337 D8 2.07030 0.00014 0.00000 -0.14285 -0.14288 1.92742 D9 -2.17672 0.00023 0.00000 -0.15602 -0.15615 -2.33288 D10 -0.75363 -0.00003 0.00000 0.01782 0.01629 -0.73735 D11 -0.54483 -0.00013 0.00000 0.01022 0.00865 -0.53618 D12 -2.81710 -0.00002 0.00000 0.04431 0.04368 -2.77342 D13 -2.60829 -0.00011 0.00000 0.03671 0.03604 -2.57225 D14 1.46018 -0.00006 0.00000 0.03876 0.03777 1.49795 D15 1.66899 -0.00016 0.00000 0.03116 0.03013 1.69912 D16 -0.59968 0.00010 0.00000 0.07131 0.07132 -0.52836 D17 2.94906 0.00013 0.00000 -0.00985 -0.01006 2.93900 D18 -2.80791 0.00007 0.00000 0.03616 0.03622 -2.77168 D19 0.74084 0.00010 0.00000 -0.04501 -0.04516 0.69568 D20 1.46719 0.00003 0.00000 0.04917 0.04894 1.51613 D21 -1.26725 0.00006 0.00000 -0.03199 -0.03244 -1.29970 D22 0.55248 -0.00003 0.00000 0.08866 0.08759 0.64007 D23 -2.99649 -0.00003 0.00000 0.03408 0.03309 -2.96340 D24 -1.51267 -0.00006 0.00000 0.13404 0.13429 -1.37838 D25 1.22154 -0.00006 0.00000 0.07945 0.07979 1.30134 D26 2.76125 -0.00022 0.00000 0.13610 0.13802 2.89928 D27 -0.78772 -0.00022 0.00000 0.08152 0.08353 -0.70419 D28 1.88020 -0.00001 0.00000 0.01023 0.01244 1.89264 D29 -0.33753 0.00015 0.00000 -0.03493 -0.03336 -0.37089 D30 -2.34338 -0.00002 0.00000 -0.01677 -0.01492 -2.35830 D31 -0.61084 -0.00002 0.00000 -0.05028 -0.04937 -0.66021 D32 2.78435 -0.00005 0.00000 -0.01739 -0.01711 2.76725 D33 2.95482 0.00004 0.00000 0.00808 0.00897 2.96379 D34 0.06682 0.00001 0.00000 0.04097 0.04123 0.10805 D35 -2.88625 0.00000 0.00000 0.02072 0.02024 -2.86601 D36 0.01003 0.00007 0.00000 0.02769 0.02768 0.03770 D37 0.00337 0.00004 0.00000 -0.01224 -0.01216 -0.00879 D38 2.89965 0.00011 0.00000 -0.00527 -0.00472 2.89492 D39 0.61428 -0.00016 0.00000 -0.03289 -0.03372 0.58056 D40 -2.95066 -0.00023 0.00000 0.05122 0.05071 -2.89995 D41 -2.77485 -0.00005 0.00000 -0.02564 -0.02600 -2.80085 D42 -0.05660 -0.00011 0.00000 0.05846 0.05843 0.00182 D43 -1.40055 0.00017 0.00000 0.09751 0.09385 -1.30670 D44 -0.99021 0.00017 0.00000 0.05035 0.05018 -0.94003 D45 -0.79275 0.00049 0.00000 -0.02473 -0.02514 -0.81789 D46 -2.93064 0.00018 0.00000 -0.05018 -0.05079 -2.98143 D47 0.99144 0.00020 0.00000 0.02728 0.02324 1.01468 D48 0.00517 0.00009 0.00000 -0.15939 -0.15922 -0.15405 D49 -2.65779 -0.00007 0.00000 -0.08138 -0.08147 -2.73925 D50 2.68053 0.00003 0.00000 -0.04633 -0.04603 2.63449 D51 0.01757 -0.00013 0.00000 0.03167 0.03172 0.04930 D52 2.76796 0.00008 0.00000 0.08336 0.08385 2.85181 D53 -0.38918 -0.00026 0.00000 0.09938 0.09985 -0.28932 D54 0.05413 0.00022 0.00000 -0.01782 -0.01796 0.03617 D55 -3.10301 -0.00012 0.00000 -0.00180 -0.00196 -3.10497 D56 -0.80691 0.00028 0.00000 -0.01012 -0.00976 -0.81667 D57 -0.08312 0.00000 0.00000 -0.03549 -0.03552 -0.11864 D58 3.07737 0.00016 0.00000 -0.03830 -0.03837 3.03900 D59 2.77410 0.00014 0.00000 0.06166 0.06184 2.83594 D60 -2.78529 -0.00013 0.00000 0.03630 0.03608 -2.74921 D61 0.37520 0.00003 0.00000 0.03349 0.03323 0.40843 D62 -0.10903 -0.00023 0.00000 -0.00530 -0.00529 -0.11432 D63 3.04642 0.00006 0.00000 -0.01991 -0.01954 3.02687 D64 1.16902 -0.00030 0.00000 -0.00725 -0.00718 1.16184 D65 0.11929 0.00016 0.00000 0.02432 0.02426 0.14355 D66 -3.03913 0.00002 0.00000 0.02659 0.02659 -3.01254 D67 1.72286 -0.00031 0.00000 0.02498 0.02423 1.74709 D68 -1.39732 -0.00013 0.00000 0.02192 0.02111 -1.37621 Item Value Threshold Converged? Maximum Force 0.005970 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.181899 0.001800 NO RMS Displacement 0.043097 0.001200 NO Predicted change in Energy=-1.146704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.241360 -1.435334 0.781918 2 6 0 -2.708796 -0.894351 -0.582341 3 6 0 -2.942938 0.597267 -0.758901 4 6 0 -2.823212 1.407338 0.348249 5 6 0 -3.282631 0.930403 1.582878 6 1 0 -2.753498 0.990242 -1.740582 7 1 0 -1.628713 -0.994760 -0.561388 8 1 0 -3.046753 -1.486558 -1.420181 9 1 0 -3.940253 -2.246072 0.673615 10 1 0 -2.393653 -1.860678 1.310669 11 1 0 -2.637466 2.457403 0.225316 12 1 0 -3.433930 1.621740 2.389203 13 6 0 -3.793163 -0.336799 1.660764 14 1 0 -4.348558 -0.648406 2.524854 15 6 0 -5.626224 0.193992 0.296203 16 1 0 -6.003995 0.727949 1.133485 17 6 0 -5.103054 0.713585 -0.857372 18 1 0 -5.119767 1.741086 -1.137966 19 6 0 -6.041187 -1.199525 0.028939 20 6 0 -5.231775 -0.316600 -1.921640 21 8 0 -5.691130 -1.469339 -1.304356 22 8 0 -6.559732 -2.006918 0.700887 23 8 0 -4.995342 -0.259623 -3.089359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561246 0.000000 3 C 2.568004 1.520171 0.000000 4 C 2.905804 2.485329 1.377073 0.000000 5 C 2.497989 2.889151 2.389624 1.401015 0.000000 6 H 3.533332 2.212513 1.074251 2.131208 3.365851 7 H 2.144576 1.084942 2.073824 2.832727 3.322586 8 H 2.211275 1.080232 2.188697 3.398816 3.862086 9 H 1.075861 2.218346 3.336362 3.834194 3.368860 10 H 1.085865 2.148625 3.259805 3.433759 2.941856 11 H 3.978428 3.448428 2.126523 1.073429 2.142648 12 H 3.459212 3.960633 3.346816 2.141130 1.072846 13 C 1.511171 2.553084 2.729495 2.388622 1.368396 14 H 2.209744 3.521927 3.782924 3.360114 2.125124 15 C 2.928856 3.235385 2.911340 3.054798 2.773132 16 H 3.526406 4.053919 3.601149 3.345974 2.765639 17 C 3.281925 2.897167 2.165486 2.670673 3.052175 18 H 4.159808 3.614834 2.488091 2.755791 3.381607 19 C 2.908885 3.401709 3.667192 4.153679 3.815881 20 C 3.538720 2.914265 2.725048 3.731692 4.199503 21 O 3.217929 3.121896 3.481514 4.385354 4.460465 22 O 3.368214 4.208822 4.689771 5.073763 4.488335 23 O 4.409709 3.452001 3.221438 4.394776 5.116575 6 7 8 9 10 6 H 0.000000 7 H 2.568243 0.000000 8 H 2.514597 1.729228 0.000000 9 H 4.208380 2.904175 2.399830 0.000000 10 H 4.191345 2.199897 2.832675 1.716490 0.000000 11 H 2.455765 3.681564 4.293018 4.901112 4.459065 12 H 4.232837 4.337150 4.931819 4.261405 3.791128 13 C 3.796196 3.171075 3.372136 2.154396 2.098429 14 H 4.839765 4.128245 4.237982 2.479180 2.601058 15 C 3.610411 4.257780 3.524754 2.989791 3.962364 16 H 4.346814 4.998341 4.491162 3.649015 4.446004 17 C 2.525275 3.882924 3.063619 3.529249 4.320659 18 H 2.554631 4.472667 3.846390 4.535471 5.138114 19 C 4.328415 4.456494 3.339007 2.434089 3.922303 20 C 2.807574 3.910529 2.528751 3.482275 4.570223 21 O 3.856101 4.156977 2.646968 2.753408 4.226684 22 O 5.425049 5.189677 4.136510 2.630515 4.213008 23 O 2.899522 4.273787 2.844033 4.383967 5.356530 11 12 13 14 15 11 H 0.000000 12 H 2.452569 0.000000 13 C 3.347194 2.120270 0.000000 14 H 4.226317 2.451226 1.073412 0.000000 15 C 3.749764 3.350413 2.346034 2.703506 0.000000 16 H 3.892210 2.996819 2.509878 2.563344 1.062479 17 C 3.208152 3.761778 3.026571 3.723404 1.369095 18 H 2.921209 3.911164 3.729661 4.440797 2.169525 19 C 4.999699 4.508677 2.908738 3.065667 1.478348 20 C 4.362906 5.056953 3.860522 4.545489 2.309789 21 O 5.204235 5.319032 3.698225 4.139961 2.309258 22 O 5.961585 5.078209 3.371137 3.172019 2.424708 23 O 4.891716 5.999348 4.900496 5.664704 3.473588 16 17 18 19 20 16 H 0.000000 17 C 2.185272 0.000000 18 H 2.639658 1.065255 0.000000 19 C 2.221837 2.307732 3.295128 0.000000 20 C 3.319819 1.486781 2.204713 2.288987 0.000000 21 O 3.296821 2.304514 3.265114 1.404641 1.385949 22 O 2.824090 3.457053 4.416153 1.171446 3.390913 23 O 4.452538 2.437315 2.797544 3.420671 1.192776 21 22 23 21 O 0.000000 22 O 2.250435 0.000000 23 O 2.265782 4.457164 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 1.029712 -0.842153 -1.392485 2 6 0 0.871272 0.708598 -1.479414 3 6 0 1.179054 1.408953 -0.165757 4 6 0 2.197298 0.906364 0.613289 5 6 0 2.362148 -0.482820 0.689688 6 1 0 0.924093 2.451388 -0.117391 7 1 0 1.637651 1.066270 -2.158996 8 1 0 -0.072974 1.002174 -1.914286 9 1 0 0.141666 -1.376618 -1.680923 10 1 0 1.782081 -1.128555 -2.121195 11 1 0 2.672327 1.534062 1.343078 12 1 0 2.967771 -0.897214 1.472309 13 6 0 1.539239 -1.293906 -0.043434 14 1 0 1.491377 -2.347102 0.158309 15 6 0 -0.361553 -0.663495 1.178635 16 1 0 0.033897 -1.259088 1.964606 17 6 0 -0.417906 0.702964 1.115112 18 1 0 -0.188151 1.370702 1.912676 19 6 0 -1.355328 -1.211648 0.231297 20 6 0 -1.504199 1.071651 0.169304 21 8 0 -1.944880 -0.108682 -0.408163 22 8 0 -1.675225 -2.309475 -0.023125 23 8 0 -1.958415 2.137773 -0.113162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064729 0.9043841 0.6905847 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7183062683 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.009319 0.001679 -0.017719 Ang= 2.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601066661 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0018 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 0.004853254 -0.001474210 0.000638659 2 6 0.004622127 -0.001051571 0.001656928 3 6 0.001549072 0.002095853 0.001045267 4 6 -0.003683984 -0.001043023 0.000049860 5 6 0.002655960 -0.000122751 -0.001900035 6 1 0.001123933 0.000211867 0.000517414 7 1 -0.000016915 -0.001067463 -0.001766944 8 1 -0.003635443 0.002630315 0.000630984 9 1 -0.003359293 -0.000228166 -0.002561142 10 1 -0.000608901 0.000912614 0.001710420 11 1 0.000654853 -0.000266197 0.000502886 12 1 -0.000284443 0.000255757 -0.000024381 13 6 -0.003701715 0.002372335 -0.003167587 14 1 0.001706172 -0.000010637 0.001236936 15 6 0.003218458 -0.005513780 0.005837826 16 1 -0.003031832 0.000100509 -0.001976090 17 6 -0.002301221 0.002895827 -0.003956430 18 1 0.002513106 -0.000184440 0.000498785 19 6 0.014112217 0.027717961 -0.022099189 20 6 -0.000696156 -0.000774749 -0.002794804 21 8 0.000410507 -0.000204618 -0.001100879 22 8 -0.016667084 -0.027318766 0.024553686 23 8 0.000567328 0.000067334 0.002467831 ------------------------------------------------------------------- Cartesian Forces: Max 0.027717961 RMS 0.007010445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040290717 RMS 0.003658466 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 37 38 49 53 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28425 -0.00004 0.00306 0.00936 0.01064 Eigenvalues --- 0.01341 0.01860 0.02145 0.02459 0.02966 Eigenvalues --- 0.03191 0.03738 0.03950 0.04405 0.04707 Eigenvalues --- 0.05052 0.05346 0.05468 0.06121 0.07172 Eigenvalues --- 0.07247 0.07967 0.09212 0.09821 0.10338 Eigenvalues --- 0.10868 0.11352 0.12002 0.12285 0.12443 Eigenvalues --- 0.14339 0.15907 0.17562 0.18569 0.20237 Eigenvalues --- 0.20981 0.22648 0.23112 0.24612 0.25884 Eigenvalues --- 0.27681 0.28988 0.31812 0.33892 0.35118 Eigenvalues --- 0.35360 0.37839 0.39608 0.40199 0.40597 Eigenvalues --- 0.40632 0.40686 0.40742 0.40873 0.41052 Eigenvalues --- 0.42344 0.44327 0.47070 0.54783 0.62888 Eigenvalues --- 0.70447 0.77563 0.83077 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.31277 -0.25253 -0.20724 0.20572 0.20043 R8 A44 D31 R13 R10 1 -0.19401 0.18303 0.18301 -0.17589 0.17523 RFO step: Lambda0=7.442730732D-06 Lambda=-4.12671560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02630768 RMS(Int)= 0.00067952 Iteration 2 RMS(Cart)= 0.00082814 RMS(Int)= 0.00032069 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95033 0.00049 0.00000 -0.00244 -0.00198 2.94834 R2 2.03308 0.00369 0.00000 0.00702 0.00663 2.03971 R3 2.05199 0.00000 0.00000 -0.00157 -0.00157 2.05042 R4 2.85570 0.00109 0.00000 0.00977 0.00978 2.86548 R5 2.87271 0.00121 0.00000 0.00151 0.00148 2.87419 R6 2.05024 0.00005 0.00000 -0.00042 -0.00042 2.04982 R7 2.04134 0.00115 0.00000 -0.00258 -0.00183 2.03951 R8 2.60229 -0.00203 0.00000 -0.01020 -0.01019 2.59211 R9 2.03004 -0.00020 0.00000 -0.00043 -0.00043 2.02961 R10 2.64753 -0.00273 0.00000 -0.00536 -0.00534 2.64219 R11 2.02849 -0.00020 0.00000 -0.00045 -0.00045 2.02804 R12 2.02738 0.00019 0.00000 0.00054 0.00054 2.02792 R13 2.58589 -0.00005 0.00000 0.00117 0.00118 2.58707 R14 5.37444 0.00022 0.00000 -0.08116 -0.08072 5.29372 R15 6.58055 -0.00060 0.00000 -0.05340 -0.05355 6.52700 R16 8.28450 -0.00138 0.00000 -0.06657 -0.06693 8.21757 R17 2.02845 0.00012 0.00000 0.00081 0.00081 2.02927 R18 2.00780 -0.00043 0.00000 0.00071 0.00071 2.00850 R19 2.58721 0.00562 0.00000 0.00891 0.00913 2.59635 R20 2.79367 -0.00171 0.00000 0.00056 0.00071 2.79438 R21 2.01304 -0.00035 0.00000 -0.00275 -0.00275 2.01029 R22 2.80961 0.00032 0.00000 -0.00582 -0.00584 2.80377 R23 2.65439 0.00158 0.00000 -0.01188 -0.01201 2.64237 R24 2.21371 0.04029 0.00000 0.04212 0.04212 2.25583 R25 2.61906 0.00207 0.00000 0.01303 0.01279 2.63186 R26 2.25402 -0.00099 0.00000 -0.00346 -0.00368 2.25034 A1 1.97659 -0.00061 0.00000 -0.01533 -0.01555 1.96104 A2 1.87018 0.00083 0.00000 0.01831 0.01818 1.88836 A3 1.96152 -0.00150 0.00000 -0.00100 -0.00095 1.96057 A4 1.83483 -0.00052 0.00000 0.01459 0.01468 1.84951 A5 1.94888 0.00199 0.00000 -0.00887 -0.00902 1.93986 A6 1.86150 -0.00014 0.00000 -0.00441 -0.00435 1.85715 A7 1.97029 0.00017 0.00000 -0.00110 -0.00165 1.96864 A8 1.86570 0.00097 0.00000 0.02060 0.02017 1.88586 A9 1.96175 -0.00033 0.00000 -0.01031 -0.00992 1.95183 A10 1.81975 -0.00066 0.00000 0.01837 0.01849 1.83823 A11 1.98194 -0.00009 0.00000 -0.02513 -0.02559 1.95634 A12 1.85011 -0.00003 0.00000 0.00393 0.00392 1.85403 A13 2.06058 0.00032 0.00000 0.01846 0.01815 2.07874 A14 2.02408 -0.00008 0.00000 -0.00184 -0.00201 2.02207 A15 2.09923 -0.00026 0.00000 -0.00032 -0.00060 2.09863 A16 2.07116 0.00010 0.00000 0.00264 0.00260 2.07375 A17 2.09257 0.00038 0.00000 0.00400 0.00383 2.09640 A18 2.08366 -0.00033 0.00000 0.00061 0.00047 2.08413 A19 2.08197 -0.00046 0.00000 0.00070 0.00067 2.08264 A20 2.08030 0.00061 0.00000 -0.00122 -0.00115 2.07915 A21 2.09595 -0.00022 0.00000 -0.00052 -0.00055 2.09540 A22 2.01868 0.00248 0.00000 0.07430 0.07477 2.09345 A23 1.46903 0.00261 0.00000 0.02654 0.02612 1.49515 A24 1.47193 0.00143 0.00000 0.02844 0.02803 1.49996 A25 2.09885 0.00018 0.00000 -0.00487 -0.00536 2.09349 A26 2.03316 -0.00006 0.00000 -0.00490 -0.00537 2.02779 A27 2.10329 -0.00043 0.00000 -0.00672 -0.00723 2.09606 A28 2.22576 -0.00069 0.00000 -0.00940 -0.01093 2.21484 A29 2.11342 -0.00127 0.00000 -0.01467 -0.01607 2.09735 A30 1.88880 0.00147 0.00000 -0.00307 -0.00355 1.88526 A31 2.19200 0.00073 0.00000 0.01272 0.01207 2.20406 A32 1.88293 -0.00116 0.00000 0.00110 0.00117 1.88410 A33 2.06966 0.00067 0.00000 0.01212 0.01145 2.08112 A34 1.85742 -0.00142 0.00000 0.00477 0.00502 1.86244 A35 2.30531 -0.00080 0.00000 -0.01412 -0.01429 2.29102 A36 2.12045 0.00222 0.00000 0.00936 0.00919 2.12964 A37 1.38811 -0.00172 0.00000 -0.00057 -0.00042 1.38769 A38 0.83678 0.00186 0.00000 0.01023 0.01010 0.84687 A39 1.86104 -0.00087 0.00000 -0.00041 -0.00044 1.86060 A40 2.27907 0.00024 0.00000 0.00516 0.00510 2.28417 A41 2.14297 0.00063 0.00000 -0.00472 -0.00463 2.13834 A42 1.92367 0.00197 0.00000 -0.00040 -0.00049 1.92318 A43 0.52735 0.00034 0.00000 -0.00653 -0.00615 0.52120 A44 1.09351 0.00115 0.00000 -0.00620 -0.00611 1.08740 D1 2.16536 0.00135 0.00000 0.01730 0.01747 2.18283 D2 -2.12704 0.00123 0.00000 0.05117 0.05136 -2.07568 D3 -0.10415 0.00161 0.00000 0.06285 0.06290 -0.04125 D4 -2.10268 0.00090 0.00000 0.03810 0.03802 -2.06465 D5 -0.11189 0.00078 0.00000 0.07196 0.07191 -0.03998 D6 1.91100 0.00116 0.00000 0.08365 0.08345 1.99446 D7 -0.06337 0.00041 0.00000 0.04350 0.04351 -0.01986 D8 1.92742 0.00029 0.00000 0.07736 0.07740 2.00482 D9 -2.33288 0.00067 0.00000 0.08905 0.08894 -2.24393 D10 -0.73735 -0.00023 0.00000 -0.00669 -0.00729 -0.74464 D11 -0.53618 -0.00031 0.00000 -0.00429 -0.00482 -0.54100 D12 -2.77342 -0.00059 0.00000 -0.02981 -0.03005 -2.80348 D13 -2.57225 -0.00068 0.00000 -0.02741 -0.02758 -2.59983 D14 1.49795 -0.00110 0.00000 -0.02857 -0.02876 1.46919 D15 1.69912 -0.00118 0.00000 -0.02617 -0.02628 1.67284 D16 -0.52836 -0.00029 0.00000 -0.03069 -0.03067 -0.55903 D17 2.93900 0.00083 0.00000 0.02487 0.02485 2.96386 D18 -2.77168 0.00012 0.00000 -0.00143 -0.00144 -2.77312 D19 0.69568 0.00124 0.00000 0.05414 0.05408 0.74976 D20 1.51613 -0.00018 0.00000 -0.01177 -0.01184 1.50429 D21 -1.29970 0.00093 0.00000 0.04380 0.04369 -1.25601 D22 0.64007 -0.00018 0.00000 -0.04537 -0.04569 0.59438 D23 -2.96340 -0.00030 0.00000 -0.01020 -0.01050 -2.97390 D24 -1.37838 -0.00103 0.00000 -0.08017 -0.08017 -1.45855 D25 1.30134 -0.00115 0.00000 -0.04500 -0.04498 1.25636 D26 2.89928 -0.00056 0.00000 -0.08373 -0.08321 2.81607 D27 -0.70419 -0.00068 0.00000 -0.04856 -0.04802 -0.75221 D28 1.89264 -0.00186 0.00000 -0.02383 -0.02291 1.86973 D29 -0.37089 -0.00173 0.00000 0.00964 0.00995 -0.36094 D30 -2.35830 -0.00088 0.00000 -0.00210 -0.00155 -2.35985 D31 -0.66021 0.00020 0.00000 0.03433 0.03454 -0.62566 D32 2.76725 -0.00032 0.00000 0.00601 0.00608 2.77333 D33 2.96379 0.00027 0.00000 -0.00230 -0.00214 2.96164 D34 0.10805 -0.00025 0.00000 -0.03062 -0.03061 0.07745 D35 -2.86601 -0.00007 0.00000 -0.01958 -0.01965 -2.88566 D36 0.03770 -0.00043 0.00000 -0.02452 -0.02450 0.01320 D37 -0.00879 0.00057 0.00000 0.00916 0.00917 0.00038 D38 2.89492 0.00021 0.00000 0.00421 0.00432 2.89924 D39 0.58056 0.00093 0.00000 0.02036 0.02019 0.60075 D40 -2.89995 -0.00016 0.00000 -0.03709 -0.03715 -2.93710 D41 -2.80085 0.00054 0.00000 0.01555 0.01547 -2.78538 D42 0.00182 -0.00055 0.00000 -0.04191 -0.04187 -0.04005 D43 -1.30670 -0.00159 0.00000 -0.04757 -0.04805 -1.35475 D44 -0.94003 -0.00436 0.00000 -0.02519 -0.02505 -0.96509 D45 -0.81789 -0.00405 0.00000 0.01094 0.01076 -0.80714 D46 -2.98143 -0.00320 0.00000 0.01938 0.01920 -2.96223 D47 1.01468 -0.00171 0.00000 -0.02425 -0.02516 0.98952 D48 -0.15405 0.00178 0.00000 0.11528 0.11529 -0.03877 D49 -2.73925 0.00123 0.00000 0.06478 0.06468 -2.67457 D50 2.63449 0.00011 0.00000 0.02893 0.02909 2.66358 D51 0.04930 -0.00045 0.00000 -0.02157 -0.02152 0.02778 D52 2.85181 -0.00096 0.00000 -0.06365 -0.06339 2.78843 D53 -0.28932 -0.00172 0.00000 -0.07851 -0.07824 -0.36756 D54 0.03617 0.00049 0.00000 0.01501 0.01494 0.05111 D55 -3.10497 -0.00027 0.00000 0.00015 0.00009 -3.10488 D56 -0.81667 -0.00129 0.00000 0.00906 0.00908 -0.80759 D57 -0.11864 0.00037 0.00000 0.02147 0.02142 -0.09722 D58 3.03900 0.00040 0.00000 0.01907 0.01904 3.05804 D59 2.83594 -0.00188 0.00000 -0.03788 -0.03788 2.79806 D60 -2.74921 -0.00022 0.00000 -0.02547 -0.02555 -2.77476 D61 0.40843 -0.00019 0.00000 -0.02786 -0.02793 0.38050 D62 -0.11432 -0.00043 0.00000 -0.00099 -0.00099 -0.11532 D63 3.02687 0.00023 0.00000 0.01193 0.01216 3.03904 D64 1.16184 0.00021 0.00000 -0.00300 -0.00300 1.15885 D65 0.14355 0.00022 0.00000 -0.01185 -0.01189 0.13166 D66 -3.01254 0.00019 0.00000 -0.00958 -0.00964 -3.02219 D67 1.74709 -0.00089 0.00000 -0.01891 -0.01911 1.72798 D68 -1.37621 -0.00084 0.00000 -0.02170 -0.02188 -1.39808 Item Value Threshold Converged? Maximum Force 0.040291 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.122358 0.001800 NO RMS Displacement 0.026088 0.001200 NO Predicted change in Energy=-2.346965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233195 -1.427166 0.774011 2 6 0 -2.692365 -0.887662 -0.586376 3 6 0 -2.894131 0.611160 -0.747998 4 6 0 -2.812557 1.418410 0.357990 5 6 0 -3.292603 0.937771 1.580067 6 1 0 -2.688749 1.008841 -1.724314 7 1 0 -1.617936 -1.035749 -0.603460 8 1 0 -3.086705 -1.442897 -1.423645 9 1 0 -3.938385 -2.234006 0.644596 10 1 0 -2.399389 -1.845473 1.328169 11 1 0 -2.612869 2.466877 0.245810 12 1 0 -3.454639 1.625118 2.388093 13 6 0 -3.814153 -0.326573 1.640323 14 1 0 -4.354810 -0.645069 2.511750 15 6 0 -5.614375 0.177588 0.305747 16 1 0 -6.031140 0.717772 1.120712 17 6 0 -5.112839 0.701716 -0.861054 18 1 0 -5.098440 1.729702 -1.134382 19 6 0 -6.047597 -1.210040 0.034772 20 6 0 -5.248809 -0.328042 -1.920513 21 8 0 -5.717060 -1.481709 -1.296446 22 8 0 -6.567036 -2.023962 0.736709 23 8 0 -5.017348 -0.280565 -3.087667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560197 0.000000 3 C 2.566368 1.520954 0.000000 4 C 2.906426 2.494843 1.371683 0.000000 5 C 2.499236 2.895854 2.384395 1.398188 0.000000 6 H 3.531597 2.211706 1.074023 2.125809 3.359855 7 H 2.158632 1.084720 2.088510 2.893855 3.386308 8 H 2.202589 1.079263 2.170884 3.381783 3.838263 9 H 1.079367 2.209185 3.335379 3.832724 3.369320 10 H 1.085036 2.160721 3.254271 3.429998 2.933894 11 H 3.978362 3.457136 2.123781 1.073193 2.140197 12 H 3.459875 3.967693 3.343253 2.139232 1.073129 13 C 1.516348 2.555664 2.725776 2.385904 1.369019 14 H 2.211205 3.524338 3.786508 3.357852 2.121721 15 C 2.909385 3.235550 2.949252 3.064727 2.755430 16 H 3.542521 4.079091 3.652980 3.381111 2.785497 17 C 3.276987 2.908654 2.223432 2.700188 3.054186 18 H 4.133632 3.597235 2.501880 2.747605 3.355061 19 C 2.917958 3.427438 3.724761 4.180753 3.819820 20 C 3.539948 2.937431 2.793099 3.765234 4.205126 21 O 3.234093 3.163206 3.556659 4.425379 4.472830 22 O 3.387042 4.249094 4.757988 5.107784 4.495000 23 O 4.405730 3.468511 3.282876 4.429466 5.123166 6 7 8 9 10 6 H 0.000000 7 H 2.565795 0.000000 8 H 2.501958 1.730825 0.000000 9 H 4.205875 2.894468 2.372516 0.000000 10 H 4.189092 2.235511 2.864777 1.728219 0.000000 11 H 2.452145 3.738922 4.277608 4.900441 4.451228 12 H 4.228271 4.404892 4.906877 4.262233 3.779152 13 C 3.790863 3.218829 3.341146 2.155275 2.099061 14 H 4.843079 4.165049 4.210932 2.486844 2.581764 15 C 3.656695 4.274385 3.464951 2.956272 3.933733 16 H 4.398917 5.052125 4.451060 3.649562 4.450043 17 C 2.591478 3.911456 3.003514 3.502112 4.317833 18 H 2.583460 4.476996 3.767776 4.496829 5.111840 19 C 4.393139 4.478795 3.308789 2.422636 3.922508 20 C 2.894764 3.926667 2.482836 3.453938 4.579926 21 O 3.944183 4.181139 2.633715 2.738116 4.245924 22 O 5.504147 5.221705 4.137326 2.638637 4.213189 23 O 2.990597 4.277568 2.801316 4.348549 5.366773 11 12 13 14 15 11 H 0.000000 12 H 2.450818 0.000000 13 C 3.345311 2.120733 0.000000 14 H 4.225286 2.445271 1.073841 0.000000 15 C 3.775377 3.331061 2.296969 2.670153 0.000000 16 H 3.938197 3.011294 2.505131 2.569515 1.062854 17 C 3.254349 3.762879 3.000142 3.710020 1.373927 18 H 2.937076 3.888554 3.684650 4.414386 2.179271 19 C 5.036031 4.505516 2.889045 3.052891 1.478722 20 C 4.410522 5.059443 3.838983 4.532625 2.312041 21 O 5.254130 5.324167 3.685106 4.130139 2.308860 22 O 6.003669 5.072462 3.357977 3.153737 2.437234 23 O 4.943887 6.004801 4.878902 5.650247 3.475860 16 17 18 19 20 16 H 0.000000 17 C 2.184246 0.000000 18 H 2.641852 1.063800 0.000000 19 C 2.212690 2.308915 3.303014 0.000000 20 C 3.309805 1.483692 2.207922 2.288912 0.000000 21 O 3.283141 2.306945 3.274464 1.398284 1.392718 22 O 2.819884 3.478053 4.443844 1.193734 3.416825 23 O 4.442398 2.435528 2.804116 3.416864 1.190830 21 22 23 21 O 0.000000 22 O 2.269409 0.000000 23 O 2.267336 4.479600 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 1.008573 -0.842674 -1.399598 2 6 0 0.903743 0.711994 -1.478532 3 6 0 1.269267 1.394469 -0.169365 4 6 0 2.243208 0.841070 0.622280 5 6 0 2.343313 -0.551723 0.693247 6 1 0 1.062078 2.446968 -0.116021 7 1 0 1.635698 1.062125 -2.198440 8 1 0 -0.058922 1.031120 -1.847646 9 1 0 0.090214 -1.331284 -1.687540 10 1 0 1.756933 -1.168518 -2.114502 11 1 0 2.753312 1.443834 1.349062 12 1 0 2.928921 -0.997476 1.474256 13 6 0 1.479052 -1.320115 -0.039446 14 1 0 1.412381 -2.376582 0.141018 15 6 0 -0.370474 -0.667621 1.156201 16 1 0 -0.030062 -1.274524 1.959598 17 6 0 -0.407665 0.705263 1.117702 18 1 0 -0.129656 1.364878 1.904651 19 6 0 -1.394825 -1.179329 0.220531 20 6 0 -1.486716 1.107415 0.182146 21 8 0 -1.966570 -0.063766 -0.399006 22 8 0 -1.734908 -2.292977 -0.042401 23 8 0 -1.916742 2.182615 -0.095523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024058 0.8973122 0.6843403 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6362290723 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.004269 -0.000179 0.012856 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603319772 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0020 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 0.000295681 -0.000297076 -0.000109169 2 6 0.001069537 -0.000048334 0.000417795 3 6 0.000130784 -0.000315979 -0.000531640 4 6 -0.000729107 -0.000215021 0.000433931 5 6 0.000522550 0.000174137 -0.000122376 6 1 0.000478312 0.000255872 0.000196017 7 1 -0.000029920 -0.000446003 -0.000521671 8 1 -0.001429605 0.000754921 0.000160184 9 1 0.000030453 0.000376009 -0.000915093 10 1 -0.000155940 0.000408264 0.000538881 11 1 0.000086358 -0.000060160 0.000050231 12 1 -0.000157577 0.000075845 -0.000074218 13 6 -0.001127002 0.000165131 -0.000899873 14 1 0.000515752 -0.000098459 0.000269994 15 6 0.001526453 -0.000098276 0.000561127 16 1 -0.000773104 0.000078375 -0.000491492 17 6 -0.001184040 -0.000154549 0.000477275 18 1 0.000617691 0.000011689 0.000188533 19 6 -0.002220299 -0.002581829 0.002257471 20 6 -0.000170418 0.000032590 0.000553776 21 8 -0.000262230 -0.000534778 0.000440425 22 8 0.002298827 0.002874011 -0.002642146 23 8 0.000666846 -0.000356380 -0.000237962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874011 RMS 0.000890407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513518 RMS 0.000437580 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 35 37 38 48 49 50 52 53 54 55 56 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28479 0.00025 0.00062 0.01007 0.01090 Eigenvalues --- 0.01348 0.01877 0.02143 0.02487 0.02957 Eigenvalues --- 0.03226 0.03777 0.03946 0.04402 0.04700 Eigenvalues --- 0.05036 0.05349 0.05479 0.06117 0.07167 Eigenvalues --- 0.07285 0.07937 0.09240 0.09939 0.10409 Eigenvalues --- 0.10938 0.11306 0.12055 0.12353 0.12390 Eigenvalues --- 0.14263 0.15903 0.17582 0.18548 0.20236 Eigenvalues --- 0.20961 0.22631 0.23101 0.24577 0.25870 Eigenvalues --- 0.27602 0.28959 0.31775 0.33878 0.35167 Eigenvalues --- 0.35440 0.37810 0.39605 0.40197 0.40595 Eigenvalues --- 0.40628 0.40686 0.40740 0.40871 0.41050 Eigenvalues --- 0.42248 0.44323 0.47084 0.54788 0.62922 Eigenvalues --- 0.71256 0.78614 0.83213 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 -0.31172 -0.25188 -0.20823 0.20518 0.20350 R8 D31 A44 R10 R13 1 -0.19407 0.18379 0.18184 0.17677 -0.17579 RFO step: Lambda0=2.187115625D-08 Lambda=-1.57293873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.03381558 RMS(Int)= 0.00455923 Iteration 2 RMS(Cart)= 0.00577202 RMS(Int)= 0.00060280 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00060273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94834 -0.00002 0.00000 -0.00305 -0.00210 2.94624 R2 2.03971 -0.00009 0.00000 -0.00106 -0.00218 2.03753 R3 2.05042 0.00000 0.00000 -0.00066 -0.00066 2.04976 R4 2.86548 -0.00004 0.00000 0.00669 0.00665 2.87214 R5 2.87419 -0.00011 0.00000 -0.00532 -0.00536 2.86882 R6 2.04982 0.00004 0.00000 0.00047 0.00047 2.05030 R7 2.03951 -0.00009 0.00000 -0.00154 0.00036 2.03987 R8 2.59211 0.00006 0.00000 -0.00477 -0.00459 2.58751 R9 2.02961 0.00001 0.00000 0.00002 0.00002 2.02963 R10 2.64219 -0.00045 0.00000 -0.00264 -0.00252 2.63967 R11 2.02804 -0.00005 0.00000 -0.00021 -0.00021 2.02783 R12 2.02792 0.00002 0.00000 0.00001 0.00001 2.02793 R13 2.58707 0.00008 0.00000 0.00176 0.00170 2.58877 R14 5.29372 -0.00038 0.00000 -0.25531 -0.25429 5.03943 R15 6.52700 -0.00081 0.00000 -0.03749 -0.03727 6.48973 R16 8.21757 -0.00028 0.00000 -0.09574 -0.09713 8.12044 R17 2.02927 -0.00001 0.00000 0.00035 0.00035 2.02962 R18 2.00850 -0.00003 0.00000 0.00191 0.00191 2.01041 R19 2.59635 -0.00034 0.00000 -0.00649 -0.00626 2.59008 R20 2.79438 -0.00009 0.00000 0.01441 0.01446 2.80884 R21 2.01029 -0.00003 0.00000 -0.00207 -0.00207 2.00822 R22 2.80377 0.00044 0.00000 -0.00547 -0.00538 2.79839 R23 2.64237 -0.00026 0.00000 -0.00505 -0.00525 2.63713 R24 2.25583 -0.00451 0.00000 -0.02899 -0.02899 2.22684 R25 2.63186 0.00045 0.00000 0.00798 0.00780 2.63965 R26 2.25034 0.00074 0.00000 0.00265 0.00264 2.25298 A1 1.96104 -0.00003 0.00000 -0.01358 -0.01344 1.94760 A2 1.88836 0.00012 0.00000 0.01230 0.01214 1.90050 A3 1.96057 -0.00011 0.00000 0.00831 0.00812 1.96869 A4 1.84951 -0.00003 0.00000 0.00833 0.00821 1.85772 A5 1.93986 0.00008 0.00000 -0.00268 -0.00262 1.93725 A6 1.85715 -0.00003 0.00000 -0.01205 -0.01176 1.84539 A7 1.96864 0.00010 0.00000 -0.00682 -0.00828 1.96036 A8 1.88586 0.00005 0.00000 0.01348 0.01314 1.89900 A9 1.95183 -0.00006 0.00000 -0.00782 -0.00564 1.94618 A10 1.83823 0.00005 0.00000 0.01627 0.01688 1.85511 A11 1.95634 -0.00022 0.00000 -0.01208 -0.01281 1.94353 A12 1.85403 0.00009 0.00000 0.00026 -0.00044 1.85359 A13 2.07874 -0.00010 0.00000 0.01899 0.01824 2.09698 A14 2.02207 0.00024 0.00000 0.01095 0.01110 2.03317 A15 2.09863 -0.00014 0.00000 -0.01177 -0.01229 2.08634 A16 2.07375 0.00014 0.00000 0.00751 0.00788 2.08163 A17 2.09640 -0.00004 0.00000 -0.00418 -0.00440 2.09200 A18 2.08413 -0.00008 0.00000 -0.00162 -0.00166 2.08247 A19 2.08264 -0.00002 0.00000 0.00354 0.00358 2.08622 A20 2.07915 -0.00001 0.00000 -0.00606 -0.00594 2.07321 A21 2.09540 0.00003 0.00000 0.00214 0.00208 2.09748 A22 2.09345 0.00022 0.00000 0.08180 0.08145 2.17490 A23 1.49515 0.00000 0.00000 -0.00939 -0.01044 1.48471 A24 1.49996 -0.00001 0.00000 -0.00786 -0.00864 1.49131 A25 2.09349 0.00000 0.00000 -0.01356 -0.01459 2.07890 A26 2.02779 -0.00007 0.00000 -0.00620 -0.00651 2.02128 A27 2.09606 -0.00002 0.00000 -0.00268 -0.00337 2.09270 A28 2.21484 -0.00006 0.00000 -0.00746 -0.00865 2.20618 A29 2.09735 -0.00008 0.00000 -0.01626 -0.01732 2.08003 A30 1.88526 0.00000 0.00000 -0.00568 -0.00598 1.87927 A31 2.20406 0.00000 0.00000 0.00912 0.00793 2.21199 A32 1.88410 0.00010 0.00000 0.00828 0.00800 1.89209 A33 2.08112 0.00001 0.00000 0.01636 0.01525 2.09636 A34 1.86244 0.00022 0.00000 0.00180 0.00188 1.86432 A35 2.29102 0.00002 0.00000 -0.00220 -0.00227 2.28875 A36 2.12964 -0.00025 0.00000 0.00025 0.00018 2.12982 A37 1.38769 -0.00025 0.00000 0.01718 0.01767 1.40535 A38 0.84687 0.00001 0.00000 0.01337 0.01317 0.86004 A39 1.86060 -0.00025 0.00000 0.00029 0.00010 1.86070 A40 2.28417 0.00029 0.00000 0.00552 0.00546 2.28963 A41 2.13834 -0.00005 0.00000 -0.00604 -0.00593 2.13240 A42 1.92318 -0.00008 0.00000 -0.00041 -0.00056 1.92262 A43 0.52120 -0.00004 0.00000 -0.01547 -0.01487 0.50633 A44 1.08740 -0.00003 0.00000 0.01752 0.01767 1.10507 D1 2.18283 0.00014 0.00000 0.07462 0.07491 2.25774 D2 -2.07568 0.00029 0.00000 0.09912 0.09916 -1.97652 D3 -0.04125 0.00040 0.00000 0.10327 0.10343 0.06219 D4 -2.06465 0.00016 0.00000 0.08472 0.08473 -1.97992 D5 -0.03998 0.00031 0.00000 0.10922 0.10898 0.06900 D6 1.99446 0.00042 0.00000 0.11336 0.11325 2.10771 D7 -0.01986 0.00014 0.00000 0.08251 0.08277 0.06291 D8 2.00482 0.00029 0.00000 0.10701 0.10701 2.11183 D9 -2.24393 0.00040 0.00000 0.11115 0.11129 -2.13265 D10 -0.74464 -0.00023 0.00000 -0.01471 -0.01540 -0.76004 D11 -0.54100 -0.00014 0.00000 -0.00316 -0.00384 -0.54484 D12 -2.80348 -0.00034 0.00000 -0.02737 -0.02777 -2.83125 D13 -2.59983 -0.00025 0.00000 -0.01582 -0.01622 -2.61605 D14 1.46919 -0.00033 0.00000 -0.01647 -0.01716 1.45203 D15 1.67284 -0.00024 0.00000 -0.00492 -0.00561 1.66723 D16 -0.55903 -0.00011 0.00000 -0.06051 -0.06048 -0.61951 D17 2.96386 0.00016 0.00000 0.00211 0.00191 2.96577 D18 -2.77312 -0.00005 0.00000 -0.04674 -0.04679 -2.81992 D19 0.74976 0.00021 0.00000 0.01588 0.01560 0.76536 D20 1.50429 -0.00004 0.00000 -0.04847 -0.04862 1.45567 D21 -1.25601 0.00022 0.00000 0.01415 0.01377 -1.24224 D22 0.59438 -0.00019 0.00000 -0.07211 -0.07265 0.52174 D23 -2.97390 -0.00021 0.00000 -0.03146 -0.03177 -3.00567 D24 -1.45855 -0.00034 0.00000 -0.09483 -0.09459 -1.55313 D25 1.25636 -0.00036 0.00000 -0.05417 -0.05371 1.20265 D26 2.81607 -0.00037 0.00000 -0.09857 -0.09734 2.71874 D27 -0.75221 -0.00039 0.00000 -0.05791 -0.05646 -0.80867 D28 1.86973 -0.00009 0.00000 0.01140 0.01212 1.88185 D29 -0.36094 0.00000 0.00000 0.03703 0.03797 -0.32297 D30 -2.35985 0.00000 0.00000 0.02359 0.02462 -2.33523 D31 -0.62566 0.00010 0.00000 0.02826 0.02896 -0.59670 D32 2.77333 0.00002 0.00000 0.02098 0.02113 2.79446 D33 2.96164 0.00003 0.00000 -0.02028 -0.01926 2.94239 D34 0.07745 -0.00005 0.00000 -0.02755 -0.02708 0.05036 D35 -2.88566 0.00002 0.00000 -0.00521 -0.00565 -2.89130 D36 0.01320 0.00000 0.00000 -0.00663 -0.00662 0.00659 D37 0.00038 0.00010 0.00000 0.00162 0.00172 0.00210 D38 2.89924 0.00008 0.00000 0.00019 0.00074 2.89998 D39 0.60075 0.00006 0.00000 0.01678 0.01605 0.61680 D40 -2.93710 -0.00022 0.00000 -0.04920 -0.04975 -2.98685 D41 -2.78538 0.00003 0.00000 0.01553 0.01527 -2.77011 D42 -0.04005 -0.00025 0.00000 -0.05045 -0.05053 -0.09058 D43 -1.35475 -0.00019 0.00000 -0.07032 -0.07229 -1.42704 D44 -0.96509 -0.00027 0.00000 -0.05009 -0.05029 -1.01538 D45 -0.80714 -0.00021 0.00000 0.00996 0.00987 -0.79726 D46 -2.96223 -0.00010 0.00000 0.04061 0.04011 -2.92212 D47 0.98952 0.00004 0.00000 0.00051 -0.00145 0.98807 D48 -0.03877 0.00054 0.00000 0.11763 0.11761 0.07884 D49 -2.67457 0.00031 0.00000 0.04363 0.04357 -2.63100 D50 2.66358 0.00019 0.00000 0.04257 0.04267 2.70626 D51 0.02778 -0.00004 0.00000 -0.03143 -0.03136 -0.00358 D52 2.78843 -0.00025 0.00000 -0.05440 -0.05417 2.73426 D53 -0.36756 -0.00043 0.00000 -0.06672 -0.06647 -0.43403 D54 0.05111 0.00008 0.00000 0.01230 0.01209 0.06320 D55 -3.10488 -0.00011 0.00000 -0.00002 -0.00021 -3.10509 D56 -0.80759 0.00002 0.00000 0.01232 0.01278 -0.79481 D57 -0.09722 0.00002 0.00000 0.04001 0.04007 -0.05716 D58 3.05804 0.00019 0.00000 0.05910 0.05913 3.11716 D59 2.79806 -0.00018 0.00000 -0.05332 -0.05317 2.74489 D60 -2.77476 -0.00018 0.00000 -0.02564 -0.02589 -2.80065 D61 0.38050 -0.00001 0.00000 -0.00654 -0.00683 0.37367 D62 -0.11532 -0.00007 0.00000 0.01400 0.01407 -0.10125 D63 3.03904 0.00010 0.00000 0.02495 0.02502 3.06406 D64 1.15885 -0.00008 0.00000 0.00617 0.00614 1.16498 D65 0.13166 0.00001 0.00000 -0.03278 -0.03275 0.09891 D66 -3.02219 -0.00014 0.00000 -0.04980 -0.04960 -3.07178 D67 1.72798 -0.00008 0.00000 -0.01649 -0.01695 1.71102 D68 -1.39808 0.00012 0.00000 0.00515 0.00457 -1.39351 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.142489 0.001800 NO RMS Displacement 0.033895 0.001200 NO Predicted change in Energy=-8.841134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228202 -1.414070 0.759814 2 6 0 -2.700260 -0.884563 -0.608267 3 6 0 -2.849515 0.620405 -0.740426 4 6 0 -2.798266 1.416882 0.372162 5 6 0 -3.314117 0.938451 1.578896 6 1 0 -2.627877 1.041100 -1.703464 7 1 0 -1.637573 -1.092212 -0.677102 8 1 0 -3.162107 -1.399663 -1.436876 9 1 0 -3.910738 -2.238509 0.629452 10 1 0 -2.391672 -1.796100 1.334977 11 1 0 -2.583331 2.463313 0.270717 12 1 0 -3.490419 1.622271 2.386936 13 6 0 -3.850657 -0.321546 1.613596 14 1 0 -4.378703 -0.654767 2.487477 15 6 0 -5.604916 0.179238 0.319703 16 1 0 -6.059550 0.725840 1.111117 17 6 0 -5.131221 0.695565 -0.858262 18 1 0 -5.085797 1.722017 -1.129698 19 6 0 -6.045069 -1.215823 0.056299 20 6 0 -5.246939 -0.345344 -1.905173 21 8 0 -5.729518 -1.494343 -1.274226 22 8 0 -6.542337 -2.018075 0.761795 23 8 0 -4.978347 -0.324025 -3.066554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559085 0.000000 3 C 2.556015 1.518115 0.000000 4 C 2.889534 2.503497 1.369253 0.000000 5 C 2.492514 2.912710 2.386684 1.396856 0.000000 6 H 3.529304 2.216500 1.074034 2.116238 3.354899 7 H 2.167585 1.084971 2.099017 2.956978 3.467552 8 H 2.197731 1.079455 2.159498 3.367184 3.819000 9 H 1.078216 2.197812 3.343075 3.829579 3.369046 10 H 1.084686 2.168484 3.218139 3.378697 2.896234 11 H 3.960956 3.463316 2.118861 1.073082 2.137892 12 H 3.454801 3.984948 3.345876 2.140228 1.073136 13 C 1.519869 2.564582 2.725982 2.381349 1.369917 14 H 2.210206 3.528967 3.792603 3.356199 2.120662 15 C 2.895012 3.229524 2.985085 3.067865 2.722082 16 H 3.566393 4.102988 3.707243 3.414610 2.793102 17 C 3.269589 2.910133 2.285983 2.734396 3.049688 18 H 4.105600 3.571686 2.523101 2.753450 3.330061 19 C 2.910150 3.426241 3.770686 4.191973 3.797011 20 C 3.509933 2.908315 2.834951 3.779907 4.186008 21 O 3.224956 3.160971 3.612689 4.447254 4.460152 22 O 3.368726 4.233612 4.780709 5.095960 4.453100 23 O 4.346527 3.398096 3.291618 4.428123 5.093497 6 7 8 9 10 6 H 0.000000 7 H 2.566153 0.000000 8 H 2.512726 1.730892 0.000000 9 H 4.224224 2.861532 2.352409 0.000000 10 H 4.163847 2.261103 2.904118 1.732355 0.000000 11 H 2.433529 3.799287 4.263032 4.898758 4.394540 12 H 4.220558 4.493305 4.884814 4.262750 3.741541 13 C 3.788784 3.277037 3.307842 2.155666 2.092983 14 H 4.848231 4.209479 4.175586 2.485857 2.564993 15 C 3.701185 4.283692 3.397913 2.968448 3.906108 16 H 4.449453 5.104598 4.405134 3.692798 4.456863 17 C 2.664676 3.928683 2.932949 3.508798 4.303931 18 H 2.614235 4.473810 3.679651 4.490116 5.070511 19 C 4.457317 4.469808 3.251898 2.435109 3.913956 20 C 2.970253 3.885035 2.382733 3.434215 4.555855 21 O 4.029007 4.154791 2.574300 2.736007 4.247377 22 O 5.546084 5.194647 4.079527 2.644129 4.195930 23 O 3.040772 4.178560 2.666754 4.297150 5.313320 11 12 13 14 15 11 H 0.000000 12 H 2.451233 0.000000 13 C 3.341389 2.122793 0.000000 14 H 4.226086 2.446234 1.074028 0.000000 15 C 3.788057 3.290425 2.236597 2.626482 0.000000 16 H 3.976076 3.005284 2.495738 2.574041 1.063862 17 C 3.300193 3.752643 2.963856 3.685601 1.370613 18 H 2.961928 3.862887 3.636948 4.385549 2.179545 19 C 5.056249 4.473576 2.835551 3.000364 1.486375 20 C 4.440480 5.037764 3.785751 4.488313 2.313742 21 O 5.286623 5.303862 3.639380 4.084115 2.314521 22 O 5.999810 5.020698 3.293769 3.085109 2.429483 23 O 4.964145 5.978508 4.814094 5.596090 3.480316 16 17 18 19 20 16 H 0.000000 17 C 2.177422 0.000000 18 H 2.638526 1.062706 0.000000 19 C 2.209730 2.307585 3.310242 0.000000 20 C 3.302390 1.480846 2.213890 2.289568 0.000000 21 O 3.275362 2.307961 3.283328 1.395508 1.396845 22 O 2.807878 3.461166 4.437065 1.178391 3.404233 23 O 4.441189 2.437107 2.819441 3.418394 1.192226 21 22 23 21 O 0.000000 22 O 2.253963 0.000000 23 O 2.268555 4.469018 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 0.970116 -0.813903 -1.417876 2 6 0 0.891089 0.742555 -1.461906 3 6 0 1.344170 1.379896 -0.160680 4 6 0 2.284837 0.760088 0.617675 5 6 0 2.312110 -0.635328 0.674919 6 1 0 1.196125 2.439745 -0.069292 7 1 0 1.566241 1.105433 -2.229793 8 1 0 -0.094628 1.080984 -1.743065 9 1 0 0.044902 -1.267271 -1.735659 10 1 0 1.730718 -1.146801 -2.115878 11 1 0 2.834191 1.326617 1.344834 12 1 0 2.879325 -1.122156 1.444911 13 6 0 1.397598 -1.343664 -0.058975 14 1 0 1.306979 -2.404955 0.078816 15 6 0 -0.368417 -0.686620 1.145953 16 1 0 -0.076234 -1.312788 1.954870 17 6 0 -0.396728 0.683701 1.147106 18 1 0 -0.069688 1.325597 1.928361 19 6 0 -1.419401 -1.158917 0.206976 20 6 0 -1.455008 1.130367 0.212528 21 8 0 -1.978263 -0.022080 -0.378444 22 8 0 -1.769928 -2.246559 -0.080726 23 8 0 -1.836826 2.221957 -0.077383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049470 0.9035247 0.6885854 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0983025427 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.010099 -0.002915 0.012872 Ang= -1.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603037403 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0018 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 -0.000424730 0.000241175 0.000141963 2 6 -0.000490534 -0.000142031 -0.000115318 3 6 -0.000642898 0.001191819 0.000665052 4 6 0.000224342 0.000720438 -0.000197810 5 6 -0.000094324 -0.000190178 0.000214463 6 1 -0.000043247 -0.001177894 -0.000461150 7 1 -0.000120328 0.000069685 0.000508000 8 1 0.001126821 0.000069382 0.000545853 9 1 0.000055114 -0.000961437 -0.000231773 10 1 0.000345254 -0.000173407 -0.000589230 11 1 0.000051107 0.000130913 -0.000023261 12 1 0.000145442 0.000110324 -0.000108464 13 6 0.001619615 -0.000468990 0.000952452 14 1 -0.000883735 0.000075406 -0.000423505 15 6 -0.003079483 -0.001225541 -0.000255043 16 1 0.001181198 0.000118151 0.000693992 17 6 0.002102689 0.000312205 -0.002369903 18 1 -0.000635211 0.000114551 -0.000498545 19 6 0.010308672 0.015230587 -0.013505423 20 6 0.000645242 -0.000183388 -0.000461453 21 8 0.001186465 0.002067150 -0.001355334 22 8 -0.011238687 -0.016292108 0.015549449 23 8 -0.001338783 0.000363190 0.001324987 ------------------------------------------------------------------- Cartesian Forces: Max 0.016292108 RMS 0.004175469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025143655 RMS 0.002193362 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 49 50 51 52 53 54 55 56 58 59 60 61 62 63 65 66 67 68 69 70 71 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28514 0.00041 0.00195 0.00978 0.01274 Eigenvalues --- 0.01455 0.01865 0.02142 0.02488 0.02976 Eigenvalues --- 0.03227 0.03795 0.03927 0.04406 0.04695 Eigenvalues --- 0.05030 0.05332 0.05481 0.06107 0.07156 Eigenvalues --- 0.07303 0.07897 0.09262 0.09929 0.10394 Eigenvalues --- 0.10953 0.11192 0.12095 0.12343 0.12394 Eigenvalues --- 0.14131 0.15867 0.17577 0.18481 0.20265 Eigenvalues --- 0.20912 0.22541 0.23086 0.24533 0.25835 Eigenvalues --- 0.27484 0.28914 0.31668 0.33884 0.35211 Eigenvalues --- 0.35592 0.37748 0.39592 0.40191 0.40591 Eigenvalues --- 0.40622 0.40684 0.40740 0.40869 0.41046 Eigenvalues --- 0.42020 0.44297 0.47121 0.54804 0.62875 Eigenvalues --- 0.72021 0.80366 0.82951 Eigenvectors required to have negative eigenvalues: D45 D59 R15 R19 D64 1 -0.31017 -0.24850 0.20863 -0.20811 0.20417 R8 D31 A44 R10 R13 1 -0.19359 0.18501 0.18444 0.17751 -0.17649 RFO step: Lambda0=9.044570276D-08 Lambda=-1.21319515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01746387 RMS(Int)= 0.00016182 Iteration 2 RMS(Cart)= 0.00021130 RMS(Int)= 0.00005415 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94624 -0.00068 0.00000 -0.00288 -0.00284 2.94340 R2 2.03753 0.00053 0.00000 0.00159 0.00158 2.03911 R3 2.04976 0.00001 0.00000 0.00035 0.00035 2.05011 R4 2.87214 0.00011 0.00000 -0.00164 -0.00160 2.87054 R5 2.86882 0.00015 0.00000 0.00154 0.00151 2.87033 R6 2.05030 -0.00016 0.00000 -0.00065 -0.00065 2.04965 R7 2.03987 -0.00027 0.00000 -0.00141 -0.00138 2.03849 R8 2.58751 0.00019 0.00000 0.00163 0.00161 2.58912 R9 2.02963 -0.00006 0.00000 -0.00019 -0.00019 2.02944 R10 2.63967 0.00044 0.00000 0.00199 0.00198 2.64165 R11 2.02783 0.00014 0.00000 0.00014 0.00014 2.02797 R12 2.02793 -0.00004 0.00000 0.00001 0.00001 2.02795 R13 2.58877 0.00051 0.00000 0.00107 0.00107 2.58984 R14 5.03943 0.00062 0.00000 -0.03978 -0.03971 4.99972 R15 6.48973 0.00106 0.00000 -0.04376 -0.04370 6.44603 R16 8.12044 -0.00034 0.00000 -0.06963 -0.06975 8.05069 R17 2.02962 0.00007 0.00000 -0.00009 -0.00009 2.02952 R18 2.01041 0.00007 0.00000 -0.00095 -0.00095 2.00946 R19 2.59008 0.00197 0.00000 0.00560 0.00563 2.59571 R20 2.80884 -0.00014 0.00000 -0.00921 -0.00919 2.79966 R21 2.00822 0.00021 0.00000 0.00104 0.00104 2.00926 R22 2.79839 -0.00177 0.00000 -0.00483 -0.00482 2.79357 R23 2.63713 0.00137 0.00000 -0.00235 -0.00237 2.63476 R24 2.22684 0.02514 0.00000 0.03477 0.03477 2.26161 R25 2.63965 -0.00087 0.00000 -0.00166 -0.00170 2.63796 R26 2.25298 -0.00166 0.00000 -0.00239 -0.00233 2.25065 A1 1.94760 -0.00008 0.00000 0.00428 0.00425 1.95186 A2 1.90050 -0.00014 0.00000 -0.00781 -0.00776 1.89274 A3 1.96869 -0.00016 0.00000 -0.00370 -0.00377 1.96492 A4 1.85772 0.00004 0.00000 -0.00182 -0.00183 1.85589 A5 1.93725 0.00025 0.00000 0.00861 0.00864 1.94588 A6 1.84539 0.00011 0.00000 -0.00020 -0.00023 1.84516 A7 1.96036 0.00029 0.00000 0.00495 0.00491 1.96526 A8 1.89900 -0.00017 0.00000 -0.00640 -0.00635 1.89265 A9 1.94618 -0.00005 0.00000 0.00445 0.00446 1.95064 A10 1.85511 0.00000 0.00000 -0.00215 -0.00214 1.85297 A11 1.94353 -0.00009 0.00000 -0.00213 -0.00218 1.94135 A12 1.85359 -0.00001 0.00000 0.00048 0.00050 1.85409 A13 2.09698 0.00023 0.00000 -0.00440 -0.00444 2.09253 A14 2.03317 -0.00124 0.00000 -0.01527 -0.01523 2.01794 A15 2.08634 0.00095 0.00000 0.01582 0.01576 2.10210 A16 2.08163 -0.00051 0.00000 -0.00483 -0.00484 2.07679 A17 2.09200 0.00022 0.00000 0.00309 0.00308 2.09508 A18 2.08247 0.00032 0.00000 0.00178 0.00180 2.08427 A19 2.08622 -0.00026 0.00000 -0.00435 -0.00437 2.08185 A20 2.07321 0.00005 0.00000 0.00278 0.00279 2.07600 A21 2.09748 0.00020 0.00000 0.00005 0.00004 2.09752 A22 2.17490 0.00022 0.00000 -0.00159 -0.00172 2.17318 A23 1.48471 0.00019 0.00000 -0.00004 -0.00009 1.48462 A24 1.49131 0.00020 0.00000 0.00381 0.00381 1.49512 A25 2.07890 0.00018 0.00000 0.00259 0.00254 2.08143 A26 2.02128 -0.00002 0.00000 0.00285 0.00276 2.02404 A27 2.09270 0.00005 0.00000 0.00368 0.00358 2.09628 A28 2.20618 -0.00025 0.00000 0.00204 0.00177 2.20795 A29 2.08003 0.00009 0.00000 0.00949 0.00929 2.08932 A30 1.87927 0.00044 0.00000 0.00423 0.00415 1.88343 A31 2.21199 0.00024 0.00000 0.00138 0.00130 2.21329 A32 1.89209 -0.00034 0.00000 -0.00499 -0.00495 1.88714 A33 2.09636 -0.00007 0.00000 -0.00281 -0.00289 2.09347 A34 1.86432 -0.00135 0.00000 -0.00248 -0.00244 1.86187 A35 2.28875 -0.00033 0.00000 -0.00301 -0.00304 2.28571 A36 2.12982 0.00169 0.00000 0.00567 0.00564 2.13546 A37 1.40535 0.00054 0.00000 0.01727 0.01734 1.42269 A38 0.86004 0.00009 0.00000 -0.00141 -0.00135 0.85869 A39 1.86070 0.00041 0.00000 0.00104 0.00103 1.86173 A40 2.28963 -0.00053 0.00000 -0.00129 -0.00129 2.28834 A41 2.13240 0.00013 0.00000 0.00024 0.00024 2.13265 A42 1.92262 0.00084 0.00000 0.00172 0.00171 1.92433 A43 0.50633 -0.00006 0.00000 0.01182 0.01190 0.51823 A44 1.10507 0.00003 0.00000 0.01806 0.01793 1.12299 D1 2.25774 -0.00008 0.00000 -0.00864 -0.00862 2.24912 D2 -1.97652 -0.00001 0.00000 -0.01243 -0.01242 -1.98894 D3 0.06219 -0.00015 0.00000 -0.01318 -0.01313 0.04905 D4 -1.97992 -0.00016 0.00000 -0.01320 -0.01320 -1.99312 D5 0.06900 -0.00009 0.00000 -0.01699 -0.01699 0.05201 D6 2.10771 -0.00023 0.00000 -0.01775 -0.01771 2.09000 D7 0.06291 -0.00021 0.00000 -0.02071 -0.02067 0.04224 D8 2.11183 -0.00014 0.00000 -0.02450 -0.02447 2.08737 D9 -2.13265 -0.00028 0.00000 -0.02526 -0.02518 -2.15783 D10 -0.76004 0.00023 0.00000 -0.00194 -0.00186 -0.76189 D11 -0.54484 0.00008 0.00000 0.00286 0.00293 -0.54191 D12 -2.83125 0.00043 0.00000 0.00625 0.00630 -2.82494 D13 -2.61605 0.00028 0.00000 0.01105 0.01109 -2.60496 D14 1.45203 0.00015 0.00000 0.00320 0.00327 1.45531 D15 1.66723 0.00000 0.00000 0.00799 0.00806 1.67529 D16 -0.61951 0.00022 0.00000 0.01256 0.01252 -0.60699 D17 2.96577 -0.00028 0.00000 -0.00945 -0.00949 2.95628 D18 -2.81992 0.00026 0.00000 0.00285 0.00284 -2.81707 D19 0.76536 -0.00024 0.00000 -0.01917 -0.01916 0.74620 D20 1.45567 0.00003 0.00000 0.00088 0.00088 1.45655 D21 -1.24224 -0.00048 0.00000 -0.02113 -0.02113 -1.26336 D22 0.52174 0.00026 0.00000 0.01938 0.01938 0.54112 D23 -3.00567 0.00031 0.00000 0.01219 0.01229 -2.99338 D24 -1.55313 0.00030 0.00000 0.02575 0.02573 -1.52741 D25 1.20265 0.00035 0.00000 0.01857 0.01864 1.22128 D26 2.71874 0.00035 0.00000 0.02749 0.02745 2.74619 D27 -0.80867 0.00040 0.00000 0.02031 0.02036 -0.78831 D28 1.88185 0.00007 0.00000 -0.01867 -0.01873 1.86312 D29 -0.32297 -0.00021 0.00000 -0.02703 -0.02701 -0.34999 D30 -2.33523 -0.00016 0.00000 -0.02367 -0.02365 -2.35888 D31 -0.59670 0.00008 0.00000 -0.00482 -0.00481 -0.60151 D32 2.79446 -0.00010 0.00000 -0.00527 -0.00528 2.78918 D33 2.94239 0.00051 0.00000 0.00956 0.00968 2.95207 D34 0.05036 0.00034 0.00000 0.00911 0.00921 0.05957 D35 -2.89130 -0.00003 0.00000 0.00329 0.00329 -2.88802 D36 0.00659 -0.00005 0.00000 -0.00365 -0.00361 0.00298 D37 0.00210 0.00012 0.00000 0.00393 0.00395 0.00605 D38 2.89998 0.00010 0.00000 -0.00301 -0.00294 2.89704 D39 0.61680 -0.00007 0.00000 0.00202 0.00200 0.61880 D40 -2.98685 0.00044 0.00000 0.02472 0.02471 -2.96214 D41 -2.77011 -0.00016 0.00000 -0.00558 -0.00558 -2.77569 D42 -0.09058 0.00035 0.00000 0.01711 0.01713 -0.07345 D43 -1.42704 -0.00034 0.00000 0.01683 0.01684 -1.41020 D44 -1.01538 0.00004 0.00000 0.03673 0.03673 -0.97865 D45 -0.79726 0.00035 0.00000 0.01274 0.01271 -0.78456 D46 -2.92212 0.00039 0.00000 0.02940 0.02935 -2.89277 D47 0.98807 -0.00041 0.00000 -0.00991 -0.00988 0.97818 D48 0.07884 -0.00093 0.00000 -0.05501 -0.05499 0.02385 D49 -2.63100 -0.00050 0.00000 -0.03821 -0.03818 -2.66917 D50 2.70626 -0.00030 0.00000 -0.02033 -0.02033 2.68592 D51 -0.00358 0.00013 0.00000 -0.00354 -0.00352 -0.00710 D52 2.73426 0.00026 0.00000 0.03457 0.03467 2.76892 D53 -0.43403 0.00069 0.00000 0.04271 0.04277 -0.39126 D54 0.06320 -0.00019 0.00000 0.00528 0.00525 0.06845 D55 -3.10509 0.00024 0.00000 0.01342 0.01336 -3.09173 D56 -0.79481 -0.00032 0.00000 -0.00804 -0.00799 -0.80280 D57 -0.05716 -0.00012 0.00000 0.00051 0.00050 -0.05666 D58 3.11716 -0.00049 0.00000 0.00093 0.00094 3.11811 D59 2.74489 -0.00002 0.00000 0.00617 0.00619 2.75108 D60 -2.80065 0.00019 0.00000 0.01472 0.01468 -2.78597 D61 0.37367 -0.00019 0.00000 0.01514 0.01513 0.38880 D62 -0.10125 0.00009 0.00000 -0.00507 -0.00504 -0.10629 D63 3.06406 -0.00026 0.00000 -0.01214 -0.01214 3.05192 D64 1.16498 0.00052 0.00000 0.02762 0.02768 1.19267 D65 0.09891 0.00008 0.00000 0.00318 0.00316 0.10207 D66 -3.07178 0.00040 0.00000 0.00276 0.00272 -3.06906 D67 1.71102 0.00006 0.00000 -0.01069 -0.01074 1.70028 D68 -1.39351 -0.00036 0.00000 -0.01021 -0.01024 -1.40375 Item Value Threshold Converged? Maximum Force 0.025144 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 0.067757 0.001800 NO RMS Displacement 0.017429 0.001200 NO Predicted change in Energy=-6.269694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228528 -1.421028 0.747863 2 6 0 -2.695085 -0.875611 -0.610083 3 6 0 -2.860416 0.628644 -0.740412 4 6 0 -2.806264 1.420832 0.376141 5 6 0 -3.313746 0.927969 1.581828 6 1 0 -2.641356 1.037692 -1.708932 7 1 0 -1.628899 -1.067879 -0.662008 8 1 0 -3.135649 -1.391161 -1.448986 9 1 0 -3.906275 -2.249166 0.609303 10 1 0 -2.388846 -1.805868 1.316874 11 1 0 -2.597449 2.469205 0.281408 12 1 0 -3.492092 1.607460 2.393075 13 6 0 -3.846768 -0.334288 1.610535 14 1 0 -4.388039 -0.671000 2.474872 15 6 0 -5.608023 0.190404 0.315986 16 1 0 -6.037346 0.747488 1.113529 17 6 0 -5.124191 0.695760 -0.866080 18 1 0 -5.087029 1.718649 -1.153883 19 6 0 -6.054414 -1.200357 0.068186 20 6 0 -5.238006 -0.357334 -1.897288 21 8 0 -5.728024 -1.495636 -1.254776 22 8 0 -6.578192 -1.996907 0.791704 23 8 0 -4.962491 -0.351827 -3.055962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557581 0.000000 3 C 2.559613 1.518915 0.000000 4 C 2.897007 2.501729 1.370104 0.000000 5 C 2.494102 2.905188 2.384933 1.397903 0.000000 6 H 3.525040 2.207053 1.073935 2.126386 3.360543 7 H 2.161311 1.084627 2.097849 2.942384 3.443388 8 H 2.199014 1.078724 2.158111 3.368514 3.820460 9 H 1.079052 2.200122 3.346243 3.838395 3.375067 10 H 1.084869 2.161556 3.222057 3.386858 2.898189 11 H 3.968596 3.462959 2.121540 1.073156 2.139996 12 H 3.456577 3.977414 3.343028 2.138507 1.073143 13 C 1.519022 2.559404 2.725267 2.384706 1.370484 14 H 2.211237 3.524898 3.789559 3.358935 2.123283 15 C 2.906067 3.237159 2.976134 3.060625 2.722144 16 H 3.567300 4.095851 3.680232 3.381867 2.769454 17 C 3.267895 2.904358 2.268254 2.727934 3.053504 18 H 4.114394 3.570336 2.513340 2.762527 3.354672 19 C 2.914840 3.442470 3.768382 4.185205 3.785782 20 C 3.488018 2.896887 2.821958 3.774085 4.178400 21 O 3.203686 3.162084 3.605594 4.438733 4.443975 22 O 3.399090 4.277947 4.802370 5.106963 4.453740 23 O 4.314962 3.376063 3.277470 4.423907 5.085797 6 7 8 9 10 6 H 0.000000 7 H 2.560185 0.000000 8 H 2.492233 1.730359 0.000000 9 H 4.216357 2.863235 2.359362 0.000000 10 H 4.159939 2.244576 2.894767 1.731982 0.000000 11 H 2.452062 3.786699 4.264546 4.907501 4.403630 12 H 4.227865 4.467937 4.886738 4.269303 3.745152 13 C 3.788694 3.259072 3.314112 2.161658 2.092205 14 H 4.845074 4.196473 4.181360 2.490593 2.574035 15 C 3.690433 4.286395 3.424778 2.988893 3.917905 16 H 4.425296 5.087484 4.422685 3.711555 4.457861 17 C 2.644198 3.920349 2.940972 3.511789 4.301806 18 H 2.598672 4.468260 3.683190 4.499618 5.080064 19 C 4.451514 4.487307 3.295058 2.450982 3.919471 20 C 2.953670 3.880264 2.385305 3.411090 4.532858 21 O 4.018895 4.163793 2.601737 2.713183 4.226077 22 O 5.564229 5.241362 4.151954 2.689990 4.226455 23 O 3.022071 4.166123 2.645739 4.260241 5.278217 11 12 13 14 15 11 H 0.000000 12 H 2.449924 0.000000 13 C 3.344690 2.123334 0.000000 14 H 4.228283 2.449650 1.073977 0.000000 15 C 3.775935 3.286261 2.247927 2.625103 0.000000 16 H 3.935686 2.975753 2.493168 2.566238 1.063360 17 C 3.293366 3.757264 2.970930 3.684007 1.373593 18 H 2.970085 3.890642 3.659891 4.400781 2.183457 19 C 5.045964 4.455832 2.828890 2.974755 1.481514 20 C 4.439434 5.031485 3.773711 4.465044 2.309872 21 O 5.280182 5.285395 3.619096 4.047945 2.307471 22 O 6.004405 5.007980 3.300828 3.063961 2.439644 23 O 4.968871 5.974351 4.798055 5.569738 3.475738 16 17 18 19 20 16 H 0.000000 17 C 2.180683 0.000000 18 H 2.643371 1.063256 0.000000 19 C 2.210686 2.309421 3.309061 0.000000 20 C 3.305237 1.478293 2.210237 2.289170 0.000000 21 O 3.276606 2.306060 3.279128 1.394255 1.395948 22 O 2.815633 3.480348 4.451318 1.196793 3.422715 23 O 4.443923 2.432934 2.814300 3.416518 1.190993 21 22 23 21 O 0.000000 22 O 2.272034 0.000000 23 O 2.266850 4.485678 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 0.949668 -0.797244 -1.435987 2 6 0 0.911527 0.759831 -1.446808 3 6 0 1.360809 1.363940 -0.127603 4 6 0 2.292402 0.714367 0.638801 5 6 0 2.296982 -0.683371 0.659800 6 1 0 1.219914 2.424152 -0.030469 7 1 0 1.611342 1.114975 -2.195506 8 1 0 -0.057339 1.134170 -1.738039 9 1 0 0.015897 -1.223861 -1.768286 10 1 0 1.704257 -1.127044 -2.142223 11 1 0 2.848938 1.254538 1.380521 12 1 0 2.853169 -1.195037 1.421699 13 6 0 1.371335 -1.361047 -0.089974 14 1 0 1.247308 -2.420390 0.035875 15 6 0 -0.381602 -0.686015 1.144821 16 1 0 -0.074252 -1.320447 1.940916 17 6 0 -0.387060 0.687557 1.150064 18 1 0 -0.067117 1.322915 1.940299 19 6 0 -1.433450 -1.142281 0.206567 20 6 0 -1.432335 1.146884 0.211039 21 8 0 -1.968200 0.002686 -0.382535 22 8 0 -1.809480 -2.242901 -0.075478 23 8 0 -1.796292 2.242754 -0.080625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2006873 0.9061716 0.6892254 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9513682572 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004719 0.000501 0.007217 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603428004 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0019 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 0.000296914 0.000198416 0.000663227 2 6 0.000166081 -0.000021631 -0.000225221 3 6 -0.000577181 -0.000794862 0.000026402 4 6 0.000369680 -0.000326238 0.000116105 5 6 -0.000049099 0.000770324 -0.000610657 6 1 0.000007756 0.000736633 0.000317397 7 1 0.000117075 0.000233946 -0.000131556 8 1 0.000690064 -0.000331121 0.000233136 9 1 -0.000412682 0.000150824 -0.000206279 10 1 -0.000126795 -0.000326321 -0.000065695 11 1 -0.000003401 -0.000017158 0.000076172 12 1 0.000058039 -0.000132755 0.000150559 13 6 0.000256049 -0.000239538 0.000220737 14 1 -0.000039100 0.000129400 0.000002402 15 6 -0.000374503 0.000569886 0.000077395 16 1 -0.000162946 -0.000060875 -0.000041677 17 6 0.001131972 0.000117861 0.000778443 18 1 -0.000368986 -0.000086871 0.000070761 19 6 -0.004663453 -0.006130792 0.005690809 20 6 0.000014543 -0.000063729 -0.000114378 21 8 -0.000185665 -0.000978939 0.000492474 22 8 0.004694438 0.006628920 -0.006586300 23 8 -0.000838800 -0.000025380 -0.000934257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628920 RMS 0.001749827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448269 RMS 0.000924225 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28667 -0.00925 0.00399 0.00965 0.01139 Eigenvalues --- 0.01304 0.01890 0.02169 0.02513 0.02972 Eigenvalues --- 0.03229 0.03797 0.03923 0.04426 0.04711 Eigenvalues --- 0.05034 0.05329 0.05491 0.06114 0.07163 Eigenvalues --- 0.07326 0.07936 0.09326 0.09993 0.10388 Eigenvalues --- 0.10997 0.11282 0.12073 0.12395 0.12446 Eigenvalues --- 0.14164 0.15907 0.17602 0.18550 0.20438 Eigenvalues --- 0.20968 0.22613 0.23101 0.24583 0.25863 Eigenvalues --- 0.27565 0.28953 0.31747 0.33942 0.35242 Eigenvalues --- 0.35593 0.37773 0.39593 0.40193 0.40593 Eigenvalues --- 0.40625 0.40685 0.40741 0.40870 0.41047 Eigenvalues --- 0.42055 0.44359 0.47163 0.54901 0.62951 Eigenvalues --- 0.73024 0.82364 0.84588 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 D64 1 -0.30963 -0.24719 -0.20791 0.20709 0.20466 R8 A44 D31 R10 R13 1 -0.19397 0.18648 0.18377 0.17779 -0.17611 RFO step: Lambda0=1.160877097D-06 Lambda=-9.30862556D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.03978277 RMS(Int)= 0.00137385 Iteration 2 RMS(Cart)= 0.00151828 RMS(Int)= 0.00034202 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00034202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 0.00047 0.00000 0.00647 0.00660 2.95000 R2 2.03911 0.00028 0.00000 0.00068 0.00090 2.04001 R3 2.05011 -0.00002 0.00000 0.00017 0.00017 2.05028 R4 2.87054 0.00005 0.00000 -0.00123 -0.00112 2.86941 R5 2.87033 0.00012 0.00000 -0.00203 -0.00213 2.86820 R6 2.04965 0.00008 0.00000 0.00041 0.00041 2.05006 R7 2.03849 0.00029 0.00000 0.00153 0.00141 2.03990 R8 2.58912 -0.00011 0.00000 0.00059 0.00046 2.58958 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.64165 -0.00058 0.00000 -0.00227 -0.00228 2.63938 R11 2.02797 -0.00002 0.00000 -0.00008 -0.00008 2.02789 R12 2.02795 0.00002 0.00000 0.00012 0.00012 2.02807 R13 2.58984 0.00012 0.00000 0.00077 0.00089 2.59073 R14 4.99972 0.00062 0.00000 -0.08613 -0.08543 4.91429 R15 6.44603 0.00009 0.00000 -0.17009 -0.16986 6.27616 R16 8.05069 0.00010 0.00000 -0.21213 -0.21291 7.83778 R17 2.02952 -0.00002 0.00000 -0.00021 -0.00021 2.02931 R18 2.00946 0.00000 0.00000 -0.00086 -0.00086 2.00860 R19 2.59571 -0.00016 0.00000 -0.00003 0.00003 2.59575 R20 2.79966 0.00014 0.00000 -0.00241 -0.00240 2.79725 R21 2.00926 -0.00012 0.00000 0.00004 0.00004 2.00931 R22 2.79357 0.00076 0.00000 0.01269 0.01272 2.80629 R23 2.63476 -0.00048 0.00000 0.00322 0.00316 2.63792 R24 2.26161 -0.01045 0.00000 -0.02899 -0.02899 2.23262 R25 2.63796 0.00030 0.00000 -0.00049 -0.00054 2.63742 R26 2.25065 0.00034 0.00000 0.00224 0.00252 2.25317 A1 1.95186 -0.00022 0.00000 0.00486 0.00472 1.95658 A2 1.89274 0.00014 0.00000 -0.00879 -0.00815 1.88459 A3 1.96492 0.00005 0.00000 0.00138 0.00070 1.96562 A4 1.85589 -0.00009 0.00000 -0.00406 -0.00433 1.85156 A5 1.94588 0.00023 0.00000 0.00637 0.00687 1.95275 A6 1.84516 -0.00012 0.00000 -0.00106 -0.00117 1.84398 A7 1.96526 -0.00040 0.00000 -0.00371 -0.00370 1.96156 A8 1.89265 0.00029 0.00000 -0.00375 -0.00365 1.88900 A9 1.95064 -0.00005 0.00000 0.00953 0.00934 1.95998 A10 1.85297 -0.00010 0.00000 -0.00408 -0.00418 1.84879 A11 1.94135 0.00044 0.00000 0.00291 0.00260 1.94395 A12 1.85409 -0.00018 0.00000 -0.00180 -0.00132 1.85277 A13 2.09253 0.00013 0.00000 -0.00561 -0.00579 2.08675 A14 2.01794 0.00064 0.00000 0.01038 0.01032 2.02826 A15 2.10210 -0.00081 0.00000 -0.01088 -0.01076 2.09134 A16 2.07679 0.00017 0.00000 0.00036 0.00012 2.07691 A17 2.09508 0.00000 0.00000 0.00173 0.00183 2.09692 A18 2.08427 -0.00021 0.00000 -0.00305 -0.00296 2.08131 A19 2.08185 0.00018 0.00000 0.00298 0.00294 2.08479 A20 2.07600 -0.00008 0.00000 -0.00110 -0.00109 2.07492 A21 2.09752 -0.00010 0.00000 -0.00173 -0.00172 2.09580 A22 2.17318 0.00042 0.00000 0.01241 0.01117 2.18435 A23 1.48462 0.00059 0.00000 0.02610 0.02573 1.51035 A24 1.49512 0.00054 0.00000 0.03321 0.03301 1.52813 A25 2.08143 0.00000 0.00000 0.00282 0.00288 2.08432 A26 2.02404 0.00009 0.00000 0.00420 0.00395 2.02799 A27 2.09628 -0.00009 0.00000 0.00336 0.00319 2.09947 A28 2.20795 0.00020 0.00000 0.00640 0.00606 2.21401 A29 2.08932 -0.00001 0.00000 0.00577 0.00543 2.09475 A30 1.88343 -0.00021 0.00000 0.00539 0.00530 1.88873 A31 2.21329 -0.00017 0.00000 -0.00411 -0.00433 2.20896 A32 1.88714 -0.00010 0.00000 -0.00565 -0.00563 1.88151 A33 2.09347 0.00009 0.00000 -0.00304 -0.00331 2.09016 A34 1.86187 0.00061 0.00000 -0.00135 -0.00131 1.86056 A35 2.28571 0.00016 0.00000 0.00595 0.00593 2.29164 A36 2.13546 -0.00078 0.00000 -0.00453 -0.00455 2.13090 A37 1.42269 0.00006 0.00000 0.02797 0.02846 1.45115 A38 0.85869 0.00021 0.00000 0.00219 0.00251 0.86121 A39 1.86173 0.00007 0.00000 -0.00017 -0.00019 1.86154 A40 2.28834 0.00017 0.00000 0.00117 0.00113 2.28947 A41 2.13265 -0.00023 0.00000 -0.00100 -0.00094 2.13171 A42 1.92433 -0.00038 0.00000 0.00021 0.00017 1.92450 A43 0.51823 0.00008 0.00000 0.03824 0.03839 0.55662 A44 1.12299 0.00016 0.00000 0.04109 0.04005 1.16304 D1 2.24912 0.00013 0.00000 -0.02697 -0.02681 2.22232 D2 -1.98894 -0.00005 0.00000 -0.03658 -0.03640 -2.02534 D3 0.04905 -0.00011 0.00000 -0.03560 -0.03490 0.01415 D4 -1.99312 -0.00003 0.00000 -0.03457 -0.03442 -2.02754 D5 0.05201 -0.00020 0.00000 -0.04418 -0.04401 0.00800 D6 2.09000 -0.00026 0.00000 -0.04320 -0.04251 2.04749 D7 0.04224 -0.00005 0.00000 -0.04063 -0.04058 0.00166 D8 2.08737 -0.00023 0.00000 -0.05024 -0.05017 2.03720 D9 -2.15783 -0.00029 0.00000 -0.04926 -0.04867 -2.20650 D10 -0.76189 0.00007 0.00000 -0.00411 -0.00308 -0.76497 D11 -0.54191 0.00012 0.00000 0.00730 0.00868 -0.53324 D12 -2.82494 0.00007 0.00000 0.00634 0.00684 -2.81810 D13 -2.60496 0.00013 0.00000 0.01775 0.01859 -2.58637 D14 1.45531 0.00015 0.00000 0.00670 0.00725 1.46256 D15 1.67529 0.00021 0.00000 0.01811 0.01900 1.69429 D16 -0.60699 -0.00004 0.00000 0.02529 0.02514 -0.58186 D17 2.95628 -0.00002 0.00000 -0.00095 -0.00109 2.95519 D18 -2.81707 0.00002 0.00000 0.01248 0.01254 -2.80454 D19 0.74620 0.00004 0.00000 -0.01376 -0.01368 0.73251 D20 1.45655 0.00008 0.00000 0.01473 0.01493 1.47148 D21 -1.26336 0.00010 0.00000 -0.01151 -0.01130 -1.27466 D22 0.54112 0.00019 0.00000 0.03819 0.03829 0.57941 D23 -2.99338 -0.00013 0.00000 0.01965 0.01973 -2.97364 D24 -1.52741 0.00012 0.00000 0.04740 0.04736 -1.48005 D25 1.22128 -0.00020 0.00000 0.02886 0.02880 1.25008 D26 2.74619 0.00016 0.00000 0.05037 0.04999 2.79617 D27 -0.78831 -0.00016 0.00000 0.03183 0.03143 -0.75688 D28 1.86312 -0.00027 0.00000 -0.07280 -0.07311 1.79001 D29 -0.34999 -0.00005 0.00000 -0.07762 -0.07763 -0.42761 D30 -2.35888 -0.00005 0.00000 -0.07324 -0.07323 -2.43212 D31 -0.60151 -0.00031 0.00000 -0.01592 -0.01602 -0.61753 D32 2.78918 -0.00011 0.00000 -0.01111 -0.01106 2.77812 D33 2.95207 -0.00032 0.00000 -0.00134 -0.00159 2.95047 D34 0.05957 -0.00012 0.00000 0.00347 0.00337 0.06294 D35 -2.88802 0.00007 0.00000 -0.00404 -0.00390 -2.89192 D36 0.00298 0.00006 0.00000 -0.00361 -0.00356 -0.00059 D37 0.00605 -0.00009 0.00000 -0.00814 -0.00813 -0.00208 D38 2.89704 -0.00010 0.00000 -0.00770 -0.00779 2.88925 D39 0.61880 0.00007 0.00000 -0.00130 -0.00110 0.61770 D40 -2.96214 0.00009 0.00000 0.02623 0.02639 -2.93575 D41 -2.77569 0.00010 0.00000 -0.00017 -0.00008 -2.77576 D42 -0.07345 0.00012 0.00000 0.02736 0.02742 -0.04603 D43 -1.41020 -0.00013 0.00000 0.04666 0.04763 -1.36257 D44 -0.97865 -0.00004 0.00000 0.09199 0.09213 -0.88652 D45 -0.78456 -0.00039 0.00000 0.02422 0.02386 -0.76070 D46 -2.89277 -0.00027 0.00000 0.05656 0.05623 -2.83654 D47 0.97818 -0.00041 0.00000 -0.04207 -0.04134 0.93684 D48 0.02385 -0.00014 0.00000 -0.07607 -0.07607 -0.05222 D49 -2.66917 0.00027 0.00000 -0.04500 -0.04507 -2.71424 D50 2.68592 -0.00020 0.00000 -0.03628 -0.03617 2.64975 D51 -0.00710 0.00022 0.00000 -0.00521 -0.00517 -0.01227 D52 2.76892 -0.00006 0.00000 0.04866 0.04869 2.81761 D53 -0.39126 -0.00012 0.00000 0.05343 0.05349 -0.33777 D54 0.06845 -0.00008 0.00000 0.01185 0.01181 0.08026 D55 -3.09173 -0.00014 0.00000 0.01662 0.01661 -3.07512 D56 -0.80280 -0.00049 0.00000 -0.02287 -0.02288 -0.82568 D57 -0.05666 -0.00024 0.00000 -0.00335 -0.00337 -0.06003 D58 3.11811 -0.00040 0.00000 -0.00345 -0.00324 3.11486 D59 2.75108 -0.00003 0.00000 0.00594 0.00588 2.75696 D60 -2.78597 0.00022 0.00000 0.02546 0.02539 -2.76058 D61 0.38880 0.00006 0.00000 0.02536 0.02551 0.41432 D62 -0.10629 -0.00006 0.00000 -0.01421 -0.01416 -0.12045 D63 3.05192 -0.00002 0.00000 -0.01861 -0.01855 3.03337 D64 1.19267 0.00035 0.00000 0.05608 0.05654 1.24921 D65 0.10207 0.00016 0.00000 0.01115 0.01112 0.11319 D66 -3.06906 0.00031 0.00000 0.01129 0.01106 -3.05800 D67 1.70028 0.00003 0.00000 -0.04146 -0.04180 1.65849 D68 -1.40375 -0.00016 0.00000 -0.04159 -0.04167 -1.44542 Item Value Threshold Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.182668 0.001800 NO RMS Displacement 0.039905 0.001200 NO Predicted change in Energy=-1.198762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234349 -1.425118 0.715787 2 6 0 -2.675300 -0.852435 -0.624527 3 6 0 -2.865960 0.649216 -0.735772 4 6 0 -2.808210 1.423537 0.393362 5 6 0 -3.308642 0.910818 1.592300 6 1 0 -2.651738 1.084872 -1.693712 7 1 0 -1.603443 -1.018687 -0.643798 8 1 0 -3.074264 -1.364725 -1.486874 9 1 0 -3.915480 -2.246807 0.553713 10 1 0 -2.401327 -1.831865 1.279502 11 1 0 -2.606574 2.474712 0.316213 12 1 0 -3.482145 1.573897 2.418132 13 6 0 -3.842776 -0.351775 1.600870 14 1 0 -4.400757 -0.698089 2.450522 15 6 0 -5.617095 0.214241 0.311057 16 1 0 -6.014803 0.796398 1.106476 17 6 0 -5.114649 0.679995 -0.879501 18 1 0 -5.088512 1.692470 -1.203190 19 6 0 -6.085015 -1.174760 0.104067 20 6 0 -5.233157 -0.410890 -1.880115 21 8 0 -5.739152 -1.521529 -1.203125 22 8 0 -6.633834 -1.928942 0.829215 23 8 0 -4.949949 -0.448491 -3.037709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561071 0.000000 3 C 2.558436 1.517788 0.000000 4 C 2.898342 2.496761 1.370348 0.000000 5 C 2.496075 2.902500 2.384182 1.396698 0.000000 6 H 3.527771 2.212888 1.073935 2.120154 3.355546 7 H 2.161831 1.084846 2.093874 2.914039 3.410400 8 H 2.209297 1.079470 2.159514 3.373497 3.835928 9 H 1.079529 2.206936 3.339343 3.837081 3.378982 10 H 1.084962 2.158627 3.230011 3.398300 2.905749 11 H 3.970193 3.458268 2.122825 1.073115 2.137068 12 H 3.457379 3.974400 3.343924 2.139273 1.073207 13 C 1.518427 2.562431 2.723243 2.383304 1.370954 14 H 2.213229 3.529440 3.784614 3.356994 2.125522 15 C 2.920409 3.266079 2.975533 3.059249 2.730524 16 H 3.580321 4.106982 3.651131 3.344261 2.751805 17 C 3.242218 2.892020 2.253489 2.737280 3.069975 18 H 4.103626 3.554572 2.499319 2.796619 3.404949 19 C 2.926291 3.501556 3.794013 4.191932 3.777926 20 C 3.429665 2.883417 2.834954 3.796602 4.184297 21 O 3.156827 3.188988 3.631223 4.451136 4.431489 22 O 3.438489 4.352266 4.826278 5.105339 4.438856 23 O 4.240969 3.340755 3.293461 4.456881 5.096920 6 7 8 9 10 6 H 0.000000 7 H 2.574142 0.000000 8 H 2.494361 1.730271 0.000000 9 H 4.212844 2.878859 2.376912 0.000000 10 H 4.172537 2.235388 2.885117 1.729626 0.000000 11 H 2.444072 3.759219 4.267450 4.905342 4.417766 12 H 4.223266 4.430172 4.904175 4.273361 3.750181 13 C 3.786396 3.240050 3.339288 2.166327 2.090866 14 H 4.838666 4.183607 4.207977 2.496379 2.579623 15 C 3.683807 4.305957 3.491658 3.001855 3.932633 16 H 4.385713 5.081151 4.476906 3.738155 4.471567 17 C 2.625414 3.907640 2.951771 3.472503 4.281688 18 H 2.558838 4.450730 3.672071 4.469968 5.079927 19 C 4.486127 4.546224 3.410542 2.461371 3.922115 20 C 2.989277 3.882361 2.392751 3.321202 4.474551 21 O 4.070151 4.203544 2.684534 2.634062 4.171428 22 O 5.595116 5.320072 4.284058 2.750707 4.257499 23 O 3.072345 4.153919 2.600532 4.147575 5.200722 11 12 13 14 15 11 H 0.000000 12 H 2.448705 0.000000 13 C 3.341791 2.122777 0.000000 14 H 4.223865 2.450881 1.073864 0.000000 15 C 3.764703 3.293393 2.265436 2.624716 0.000000 16 H 3.880371 2.956232 2.506078 2.577808 1.062907 17 C 3.307746 3.786623 2.972280 3.673936 1.373610 18 H 3.013387 3.963388 3.686942 4.420111 2.181169 19 C 5.046108 4.436772 2.818751 2.927420 1.480243 20 C 4.477665 5.047806 3.748855 4.419252 2.310721 21 O 5.300129 5.271550 3.581473 3.977246 2.306630 22 O 5.989504 4.972693 3.297409 3.021633 2.428061 23 O 5.028450 6.000891 4.769864 5.521285 3.478294 16 17 18 19 20 16 H 0.000000 17 C 2.183560 0.000000 18 H 2.644904 1.063280 0.000000 19 C 2.212514 2.312819 3.304988 0.000000 20 C 3.314852 1.485026 2.214333 2.290445 0.000000 21 O 3.283752 2.311156 3.279195 1.395930 1.395660 22 O 2.808478 3.469032 4.430949 1.181454 3.406883 23 O 4.456224 2.440997 2.822830 3.418566 1.192327 21 22 23 21 O 0.000000 22 O 2.257620 0.000000 23 O 2.267146 4.469934 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 0.905416 -0.726946 -1.472820 2 6 0 0.956558 0.831746 -1.403507 3 6 0 1.411950 1.335443 -0.046088 4 6 0 2.322641 0.607796 0.674347 5 6 0 2.276429 -0.786751 0.612159 6 1 0 1.317529 2.391604 0.124045 7 1 0 1.698957 1.178920 -2.114284 8 1 0 0.022737 1.285726 -1.698696 9 1 0 -0.051942 -1.087011 -1.818078 10 1 0 1.632643 -1.053484 -2.208793 11 1 0 2.899321 1.079402 1.446748 12 1 0 2.818815 -1.365434 1.335151 13 6 0 1.319969 -1.383516 -0.167951 14 1 0 1.138351 -2.439015 -0.089728 15 6 0 -0.401581 -0.704453 1.138701 16 1 0 -0.081018 -1.361993 1.909836 17 6 0 -0.370352 0.668622 1.160957 18 1 0 -0.060930 1.282094 1.972420 19 6 0 -1.463204 -1.127966 0.198109 20 6 0 -1.405407 1.161671 0.217100 21 8 0 -1.960875 0.035279 -0.391640 22 8 0 -1.873765 -2.199476 -0.083209 23 8 0 -1.746482 2.268611 -0.065733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042649 0.9040786 0.6889794 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0985583094 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.016259 -0.000010 0.012843 Ang= -2.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603188653 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0019 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 0.001417795 -0.000517769 0.000082749 2 6 0.000710746 -0.000300941 0.000226900 3 6 -0.000242497 0.000577974 -0.000675751 4 6 -0.000267424 0.000412645 -0.000002567 5 6 -0.000968810 -0.000960389 0.000526960 6 1 0.000375600 -0.000536745 -0.000188454 7 1 -0.000036347 -0.000088297 -0.000091370 8 1 0.000048642 -0.000066337 0.001043475 9 1 -0.000668421 0.001085094 -0.000847953 10 1 -0.000315165 -0.000332213 0.000231672 11 1 0.000157229 0.000000382 -0.000194169 12 1 -0.000133670 0.000071382 -0.000134542 13 6 -0.001052978 0.000646001 -0.000425706 14 1 0.001041997 -0.000181962 0.000624450 15 6 0.002887711 -0.000058306 -0.000101825 16 1 -0.001186396 0.000267884 -0.000670308 17 6 -0.001156196 -0.001081564 -0.000652438 18 1 0.000515384 0.000227329 0.000083850 19 6 0.007586742 0.011149006 -0.010994703 20 6 0.000283376 -0.000375599 -0.000195231 21 8 0.000636769 0.001250909 -0.001939557 22 8 -0.008486915 -0.012015231 0.012498246 23 8 -0.001147173 0.000826746 0.001796272 ------------------------------------------------------------------- Cartesian Forces: Max 0.012498246 RMS 0.003216272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019283476 RMS 0.001696844 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 39 46 47 48 49 50 51 52 53 56 57 58 59 60 61 63 64 65 66 67 68 69 70 71 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28784 -0.00303 0.00199 0.00784 0.01275 Eigenvalues --- 0.01380 0.01896 0.02146 0.02469 0.02946 Eigenvalues --- 0.03221 0.03770 0.03920 0.04426 0.04717 Eigenvalues --- 0.05044 0.05308 0.05516 0.06125 0.07179 Eigenvalues --- 0.07367 0.07966 0.09346 0.09990 0.10406 Eigenvalues --- 0.10996 0.11466 0.12060 0.12446 0.12505 Eigenvalues --- 0.14247 0.16007 0.17652 0.18663 0.20605 Eigenvalues --- 0.21018 0.22703 0.23131 0.24664 0.25901 Eigenvalues --- 0.27679 0.29064 0.31891 0.34015 0.35270 Eigenvalues --- 0.35596 0.37819 0.39599 0.40196 0.40595 Eigenvalues --- 0.40629 0.40688 0.40743 0.40873 0.41051 Eigenvalues --- 0.42151 0.44431 0.47276 0.55161 0.63083 Eigenvalues --- 0.73796 0.83474 0.86227 Eigenvectors required to have negative eigenvalues: D45 D59 R15 R19 D64 1 0.30865 0.24491 -0.21205 0.20908 -0.19892 R8 A44 D31 R10 R13 1 0.19455 -0.18477 -0.18220 -0.17839 0.17604 RFO step: Lambda0=3.974716256D-06 Lambda=-3.02779504D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02705385 RMS(Int)= 0.00195405 Iteration 2 RMS(Cart)= 0.00236060 RMS(Int)= 0.00014812 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00014811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95000 -0.00043 0.00000 -0.00134 -0.00154 2.94845 R2 2.04001 -0.00031 0.00000 -0.00007 -0.00010 2.03991 R3 2.05028 0.00000 0.00000 -0.00004 -0.00004 2.05024 R4 2.86941 0.00023 0.00000 -0.00216 -0.00217 2.86724 R5 2.86820 0.00003 0.00000 0.00081 0.00080 2.86901 R6 2.05006 -0.00002 0.00000 -0.00001 -0.00001 2.05005 R7 2.03990 -0.00056 0.00000 -0.00029 -0.00039 2.03952 R8 2.58958 0.00037 0.00000 0.00049 0.00050 2.59008 R9 2.02944 0.00003 0.00000 0.00005 0.00005 2.02950 R10 2.63938 0.00099 0.00000 -0.00051 -0.00049 2.63889 R11 2.02789 0.00004 0.00000 0.00003 0.00003 2.02793 R12 2.02807 -0.00004 0.00000 -0.00007 -0.00007 2.02800 R13 2.59073 -0.00060 0.00000 0.00145 0.00147 2.59219 R14 4.91429 0.00071 0.00000 0.22571 0.22561 5.13991 R15 6.27616 -0.00010 0.00000 0.08601 0.08666 6.36282 R16 7.83778 -0.00040 0.00000 0.16232 0.16181 7.99959 R17 2.02931 0.00001 0.00000 0.00012 0.00012 2.02943 R18 2.00860 0.00009 0.00000 0.00015 0.00015 2.00876 R19 2.59575 -0.00087 0.00000 0.00281 0.00279 2.59853 R20 2.79725 0.00034 0.00000 0.00068 0.00062 2.79787 R21 2.00931 0.00020 0.00000 -0.00005 -0.00005 2.00925 R22 2.80629 -0.00132 0.00000 0.00007 0.00012 2.80641 R23 2.63792 0.00108 0.00000 0.00052 0.00050 2.63843 R24 2.23262 0.01928 0.00000 -0.00205 -0.00205 2.23058 R25 2.63742 -0.00091 0.00000 0.00131 0.00137 2.63878 R26 2.25317 -0.00198 0.00000 0.00061 0.00114 2.25431 A1 1.95658 0.00002 0.00000 -0.00597 -0.00631 1.95027 A2 1.88459 0.00000 0.00000 0.00552 0.00564 1.89023 A3 1.96562 0.00013 0.00000 -0.00136 -0.00137 1.96424 A4 1.85156 0.00024 0.00000 0.00271 0.00281 1.85437 A5 1.95275 -0.00055 0.00000 -0.00483 -0.00469 1.94806 A6 1.84398 0.00021 0.00000 0.00545 0.00538 1.84936 A7 1.96156 0.00027 0.00000 0.00329 0.00332 1.96488 A8 1.88900 -0.00013 0.00000 0.00259 0.00272 1.89172 A9 1.95998 -0.00004 0.00000 -0.01001 -0.01036 1.94962 A10 1.84879 0.00025 0.00000 0.00013 0.00005 1.84884 A11 1.94395 -0.00052 0.00000 0.00401 0.00420 1.94814 A12 1.85277 0.00021 0.00000 0.00044 0.00054 1.85330 A13 2.08675 -0.00016 0.00000 -0.00134 -0.00136 2.08538 A14 2.02826 -0.00050 0.00000 0.00047 0.00045 2.02871 A15 2.09134 0.00069 0.00000 -0.00063 -0.00060 2.09074 A16 2.07691 -0.00013 0.00000 0.00027 0.00022 2.07713 A17 2.09692 -0.00016 0.00000 0.00081 0.00083 2.09775 A18 2.08131 0.00034 0.00000 0.00044 0.00044 2.08175 A19 2.08479 -0.00004 0.00000 -0.00038 -0.00037 2.08442 A20 2.07492 0.00006 0.00000 0.00098 0.00094 2.07586 A21 2.09580 0.00002 0.00000 0.00013 0.00015 2.09594 A22 2.18435 -0.00057 0.00000 -0.03041 -0.03055 2.15380 A23 1.51035 -0.00025 0.00000 0.00913 0.00892 1.51927 A24 1.52813 -0.00017 0.00000 0.00768 0.00751 1.53564 A25 2.08432 0.00007 0.00000 0.00309 0.00307 2.08739 A26 2.02799 -0.00010 0.00000 -0.00048 -0.00049 2.02750 A27 2.09947 -0.00002 0.00000 -0.00265 -0.00262 2.09686 A28 2.21401 -0.00035 0.00000 -0.00268 -0.00270 2.21131 A29 2.09475 -0.00027 0.00000 -0.00178 -0.00180 2.09295 A30 1.88873 0.00040 0.00000 -0.00275 -0.00288 1.88585 A31 2.20896 0.00005 0.00000 -0.00273 -0.00276 2.20619 A32 1.88151 0.00015 0.00000 0.00252 0.00254 1.88405 A33 2.09016 -0.00008 0.00000 -0.00421 -0.00425 2.08591 A34 1.86056 -0.00104 0.00000 0.00144 0.00138 1.86194 A35 2.29164 -0.00025 0.00000 0.00015 0.00018 2.29181 A36 2.13090 0.00129 0.00000 -0.00162 -0.00159 2.12931 A37 1.45115 -0.00023 0.00000 -0.03247 -0.03241 1.41874 A38 0.86121 -0.00027 0.00000 -0.01020 -0.00976 0.85144 A39 1.86154 0.00036 0.00000 -0.00258 -0.00288 1.85866 A40 2.28947 -0.00054 0.00000 0.00265 0.00240 2.29186 A41 2.13171 0.00017 0.00000 0.00045 0.00086 2.13257 A42 1.92450 0.00012 0.00000 0.00031 0.00039 1.92490 A43 0.55662 -0.00005 0.00000 -0.01697 -0.01667 0.53995 A44 1.16304 -0.00054 0.00000 -0.04678 -0.04705 1.11599 D1 2.22232 -0.00068 0.00000 -0.01827 -0.01827 2.20404 D2 -2.02534 -0.00031 0.00000 -0.01460 -0.01458 -2.03992 D3 0.01415 -0.00015 0.00000 -0.01821 -0.01819 -0.00404 D4 -2.02754 -0.00039 0.00000 -0.01495 -0.01496 -2.04250 D5 0.00800 -0.00001 0.00000 -0.01127 -0.01127 -0.00327 D6 2.04749 0.00014 0.00000 -0.01488 -0.01488 2.03260 D7 0.00166 -0.00006 0.00000 -0.00560 -0.00561 -0.00395 D8 2.03720 0.00032 0.00000 -0.00192 -0.00192 2.03528 D9 -2.20650 0.00047 0.00000 -0.00554 -0.00553 -2.21203 D10 -0.76497 0.00011 0.00000 0.00154 0.00163 -0.76334 D11 -0.53324 -0.00024 0.00000 -0.01293 -0.01281 -0.54604 D12 -2.81810 -0.00004 0.00000 -0.00355 -0.00348 -2.82158 D13 -2.58637 -0.00039 0.00000 -0.01803 -0.01791 -2.60428 D14 1.46256 -0.00015 0.00000 -0.00917 -0.00912 1.45344 D15 1.69429 -0.00050 0.00000 -0.02364 -0.02356 1.67073 D16 -0.58186 0.00017 0.00000 0.00855 0.00847 -0.57339 D17 2.95519 0.00032 0.00000 0.00930 0.00920 2.96439 D18 -2.80454 0.00050 0.00000 0.02180 0.02197 -2.78257 D19 0.73251 0.00064 0.00000 0.02255 0.02271 0.75522 D20 1.47148 0.00037 0.00000 0.01786 0.01789 1.48937 D21 -1.27466 0.00051 0.00000 0.01860 0.01863 -1.25603 D22 0.57941 -0.00021 0.00000 0.00001 0.00011 0.57952 D23 -2.97364 0.00003 0.00000 -0.00394 -0.00383 -2.97747 D24 -1.48005 -0.00035 0.00000 -0.00499 -0.00502 -1.48507 D25 1.25008 -0.00011 0.00000 -0.00894 -0.00896 1.24112 D26 2.79617 -0.00048 0.00000 -0.00758 -0.00778 2.78840 D27 -0.75688 -0.00024 0.00000 -0.01153 -0.01172 -0.76860 D28 1.79001 0.00011 0.00000 0.02044 0.02020 1.81021 D29 -0.42761 0.00021 0.00000 0.02078 0.02065 -0.40696 D30 -2.43212 0.00005 0.00000 0.01837 0.01818 -2.41394 D31 -0.61753 0.00025 0.00000 0.00362 0.00355 -0.61399 D32 2.77812 0.00002 0.00000 -0.00321 -0.00324 2.77488 D33 2.95047 0.00030 0.00000 0.00747 0.00739 2.95786 D34 0.06294 0.00006 0.00000 0.00063 0.00061 0.06355 D35 -2.89192 -0.00012 0.00000 -0.00235 -0.00230 -2.89422 D36 -0.00059 0.00007 0.00000 0.00092 0.00092 0.00033 D37 -0.00208 0.00004 0.00000 0.00448 0.00447 0.00239 D38 2.88925 0.00023 0.00000 0.00775 0.00769 2.89694 D39 0.61770 -0.00030 0.00000 -0.00568 -0.00561 0.61210 D40 -2.93575 -0.00047 0.00000 -0.00589 -0.00582 -2.94157 D41 -2.77576 -0.00012 0.00000 -0.00246 -0.00244 -2.77820 D42 -0.04603 -0.00029 0.00000 -0.00267 -0.00265 -0.04868 D43 -1.36257 0.00013 0.00000 -0.00251 -0.00255 -1.36512 D44 -0.88652 0.00004 0.00000 -0.02900 -0.02877 -0.91529 D45 -0.76070 0.00091 0.00000 -0.00678 -0.00656 -0.76727 D46 -2.83654 -0.00002 0.00000 -0.04330 -0.04375 -2.88029 D47 0.93684 0.00035 0.00000 0.01812 0.01822 0.95506 D48 -0.05222 0.00068 0.00000 0.03159 0.03159 -0.02063 D49 -2.71424 0.00044 0.00000 0.04213 0.04215 -2.67209 D50 2.64975 0.00012 0.00000 0.01371 0.01372 2.66347 D51 -0.01227 -0.00012 0.00000 0.02424 0.02428 0.01200 D52 2.81761 -0.00047 0.00000 -0.03057 -0.03054 2.78707 D53 -0.33777 -0.00066 0.00000 -0.03346 -0.03347 -0.37124 D54 0.08026 0.00008 0.00000 -0.01389 -0.01386 0.06640 D55 -3.07512 -0.00010 0.00000 -0.01678 -0.01679 -3.09191 D56 -0.82568 0.00064 0.00000 0.00253 0.00267 -0.82301 D57 -0.06003 0.00003 0.00000 -0.02604 -0.02609 -0.08612 D58 3.11486 0.00000 0.00000 -0.04432 -0.04445 3.07042 D59 2.75696 0.00038 0.00000 0.01191 0.01207 2.76903 D60 -2.76058 -0.00023 0.00000 -0.01666 -0.01670 -2.77728 D61 0.41432 -0.00026 0.00000 -0.03493 -0.03505 0.37926 D62 -0.12045 -0.00004 0.00000 -0.00319 -0.00324 -0.12369 D63 3.03337 0.00014 0.00000 -0.00064 -0.00066 3.03271 D64 1.24921 -0.00088 0.00000 -0.03617 -0.03637 1.21284 D65 0.11319 0.00005 0.00000 0.01737 0.01741 0.13060 D66 -3.05800 0.00006 0.00000 0.03368 0.03374 -3.02426 D67 1.65849 -0.00010 0.00000 0.03003 0.03010 1.68859 D68 -1.44542 -0.00013 0.00000 0.00939 0.00936 -1.43606 Item Value Threshold Converged? Maximum Force 0.019283 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.130631 0.001800 NO RMS Displacement 0.027931 0.001200 NO Predicted change in Energy=-4.324147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232909 -1.423663 0.737984 2 6 0 -2.672245 -0.864991 -0.606610 3 6 0 -2.862811 0.635375 -0.739114 4 6 0 -2.807575 1.423884 0.380611 5 6 0 -3.306737 0.924935 1.585573 6 1 0 -2.642780 1.058771 -1.701257 7 1 0 -1.600498 -1.031897 -0.626158 8 1 0 -3.074617 -1.393605 -1.457186 9 1 0 -3.925430 -2.235689 0.575835 10 1 0 -2.406506 -1.838265 1.305661 11 1 0 -2.602780 2.473554 0.291932 12 1 0 -3.480117 1.597785 2.403443 13 6 0 -3.836914 -0.339932 1.611393 14 1 0 -4.388956 -0.675841 2.469146 15 6 0 -5.611606 0.195668 0.313354 16 1 0 -6.026831 0.763966 1.109953 17 6 0 -5.112737 0.683818 -0.871423 18 1 0 -5.085268 1.703261 -1.172226 19 6 0 -6.067792 -1.193627 0.081324 20 6 0 -5.252900 -0.378774 -1.899399 21 8 0 -5.735423 -1.509622 -1.237403 22 8 0 -6.596870 -1.969707 0.796199 23 8 0 -5.016828 -0.379364 -3.068738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560254 0.000000 3 C 2.560943 1.518213 0.000000 4 C 2.901232 2.496371 1.370614 0.000000 5 C 2.497953 2.900359 2.384342 1.396440 0.000000 6 H 3.529961 2.213590 1.073963 2.120056 3.355890 7 H 2.163130 1.084842 2.094276 2.915730 3.410601 8 H 2.201074 1.079266 2.162695 3.374471 3.832478 9 H 1.079474 2.201695 3.331856 3.831473 3.375189 10 H 1.084940 2.162096 3.241638 3.414409 2.919597 11 H 3.972949 3.458046 2.123575 1.073132 2.137120 12 H 3.458904 3.972196 3.344094 2.138785 1.073173 13 C 1.517280 2.559625 2.724882 2.384409 1.371730 14 H 2.211923 3.527485 3.786996 3.357318 2.124708 15 C 2.908736 3.257480 2.976056 3.061965 2.731812 16 H 3.567924 4.105282 3.666962 3.366161 2.766051 17 C 3.250449 2.902574 2.254333 2.725630 3.058856 18 H 4.105824 3.569107 2.503454 2.770783 3.372598 19 C 2.919020 3.480085 3.780247 4.191652 3.791371 20 C 3.482520 2.927027 2.843815 3.798373 4.199076 21 O 3.189376 3.193197 3.619559 4.449238 4.449132 22 O 3.408488 4.311723 4.804877 5.103718 4.452757 23 O 4.331750 3.434382 3.331161 4.475546 5.127204 6 7 8 9 10 6 H 0.000000 7 H 2.571593 0.000000 8 H 2.502040 1.730454 0.000000 9 H 4.205212 2.880835 2.359271 0.000000 10 H 4.182129 2.243168 2.877050 1.731393 0.000000 11 H 2.444588 3.759740 4.270475 4.899691 4.433729 12 H 4.223769 4.430201 4.900745 4.270127 3.763537 13 C 3.788928 3.238365 3.332791 2.161970 2.093931 14 H 4.842547 4.181289 4.202231 2.496520 2.575857 15 C 3.690194 4.298673 3.478062 2.970452 3.923548 16 H 4.409264 5.082483 4.467760 3.701230 4.462809 17 C 2.632470 3.916587 2.968625 3.468108 4.292352 18 H 2.580889 4.463509 3.703309 4.462765 5.085086 19 C 4.470077 4.525859 3.371364 2.433136 3.914023 20 C 2.986389 3.922723 2.443430 3.367060 4.528188 21 O 4.046757 4.207072 2.672387 2.662908 4.202008 22 O 5.571696 5.278857 4.220889 2.693678 4.223267 23 O 3.094243 4.250096 2.719921 4.233203 5.298825 11 12 13 14 15 11 H 0.000000 12 H 2.448503 0.000000 13 C 3.343615 2.123534 0.000000 14 H 4.224852 2.449425 1.073930 0.000000 15 C 3.773892 3.298128 2.263030 2.627135 0.000000 16 H 3.913564 2.975588 2.503152 2.569646 1.062988 17 C 3.294910 3.771675 2.973241 3.678577 1.375085 18 H 2.983263 3.920847 3.671724 4.405061 2.181013 19 C 5.049641 4.458731 2.836674 2.964504 1.480569 20 C 4.467756 5.056085 3.785787 4.463052 2.314072 21 O 5.293204 5.291327 3.617755 4.030715 2.308288 22 O 5.995800 5.002438 3.307275 3.057405 2.427496 23 O 5.026019 6.017920 4.826736 5.581243 3.481805 16 17 18 19 20 16 H 0.000000 17 C 2.183540 0.000000 18 H 2.641431 1.063251 0.000000 19 C 2.211770 2.311851 3.305859 0.000000 20 C 3.310744 1.485087 2.211731 2.291571 0.000000 21 O 3.280884 2.309298 3.278654 1.396195 1.396383 22 O 2.810045 3.467681 4.432870 1.180370 3.406402 23 O 4.448457 2.442897 2.817582 3.419128 1.192931 21 22 23 21 O 0.000000 22 O 2.255949 0.000000 23 O 2.268844 4.468050 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 0.952234 -0.775331 -1.440440 2 6 0 0.944585 0.784903 -1.441566 3 6 0 1.365186 1.370876 -0.105639 4 6 0 2.295228 0.713207 0.656645 5 6 0 2.305290 -0.683196 0.657302 6 1 0 1.232148 2.430145 0.011180 7 1 0 1.678144 1.130190 -2.162364 8 1 0 -0.005868 1.179154 -1.767175 9 1 0 0.004457 -1.180088 -1.761616 10 1 0 1.687207 -1.112959 -2.163571 11 1 0 2.848122 1.242331 1.408941 12 1 0 2.863151 -1.206126 1.410319 13 6 0 1.383669 -1.353944 -0.105820 14 1 0 1.249627 -2.412368 0.017048 15 6 0 -0.383134 -0.689016 1.142210 16 1 0 -0.063387 -1.319096 1.936380 17 6 0 -0.387930 0.686042 1.135170 18 1 0 -0.087760 1.322220 1.932464 19 6 0 -1.429070 -1.156252 0.204238 20 6 0 -1.452124 1.135202 0.201774 21 8 0 -1.965054 -0.016563 -0.398415 22 8 0 -1.801834 -2.242362 -0.069047 23 8 0 -1.854293 2.225380 -0.068144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045594 0.8975980 0.6851869 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0721906300 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.013493 0.001596 -0.015713 Ang= 2.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603294105 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0019 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 0.000819308 -0.000378113 -0.000514965 2 6 0.000312134 -0.000567175 0.000013204 3 6 -0.000926091 0.000468805 -0.000378142 4 6 0.000261161 0.000223405 0.000685652 5 6 -0.000538970 -0.001367478 0.000408779 6 1 0.000063712 -0.000518693 -0.000242407 7 1 -0.000026229 -0.000039895 -0.000013777 8 1 -0.000480562 0.000357367 0.000085044 9 1 -0.000040374 0.000511083 -0.000047824 10 1 -0.000209798 -0.000149621 0.000076794 11 1 -0.000060869 -0.000004885 -0.000317345 12 1 -0.000134407 -0.000002762 -0.000080212 13 6 -0.001512634 0.001531543 -0.000359447 14 1 0.000889652 -0.000206771 0.000486207 15 6 0.003085895 0.000356247 -0.001083492 16 1 -0.000550407 0.000239609 -0.000207948 17 6 -0.000924401 -0.000559041 -0.000821448 18 1 0.000109591 0.000226788 -0.000017170 19 6 0.008322101 0.012586936 -0.012362273 20 6 0.000116999 -0.000763906 -0.000768594 21 8 0.000932474 0.001263619 -0.002224475 22 8 -0.009440748 -0.013712477 0.013798641 23 8 -0.000067537 0.000505415 0.003885197 ------------------------------------------------------------------- Cartesian Forces: Max 0.013798641 RMS 0.003607162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021604417 RMS 0.001941630 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28377 -0.00636 0.00083 0.00461 0.00986 Eigenvalues --- 0.01308 0.01894 0.02144 0.02478 0.02947 Eigenvalues --- 0.03177 0.03777 0.03933 0.04418 0.04698 Eigenvalues --- 0.05026 0.05321 0.05485 0.06119 0.07175 Eigenvalues --- 0.07333 0.07982 0.09341 0.10006 0.10431 Eigenvalues --- 0.10993 0.11479 0.12066 0.12410 0.12512 Eigenvalues --- 0.14264 0.15953 0.17626 0.18637 0.20534 Eigenvalues --- 0.21059 0.22719 0.23145 0.24614 0.25887 Eigenvalues --- 0.27640 0.28994 0.31865 0.33973 0.35253 Eigenvalues --- 0.35532 0.37849 0.39602 0.40198 0.40596 Eigenvalues --- 0.40632 0.40686 0.40744 0.40872 0.41052 Eigenvalues --- 0.42213 0.44496 0.47381 0.55005 0.63286 Eigenvalues --- 0.74761 0.83630 0.91082 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R8 D64 1 0.31324 0.24854 0.21214 0.19624 -0.19554 R15 D31 A44 R10 R13 1 -0.19394 -0.18661 -0.18491 -0.17890 0.17777 RFO step: Lambda0=2.017408518D-05 Lambda=-6.38758201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.04300184 RMS(Int)= 0.00190216 Iteration 2 RMS(Cart)= 0.00205447 RMS(Int)= 0.00078157 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00078155 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94845 -0.00060 0.00000 0.00463 0.00574 2.95419 R2 2.03991 -0.00078 0.00000 -0.00144 -0.00185 2.03806 R3 2.05024 -0.00006 0.00000 0.00069 0.00069 2.05093 R4 2.86724 0.00059 0.00000 0.00123 0.00148 2.86872 R5 2.86901 0.00010 0.00000 0.00117 0.00116 2.87017 R6 2.05005 -0.00002 0.00000 0.00072 0.00072 2.05077 R7 2.03952 -0.00077 0.00000 0.00318 0.00424 2.04376 R8 2.59008 0.00052 0.00000 0.00214 0.00189 2.59198 R9 2.02950 0.00003 0.00000 0.00096 0.00096 2.03045 R10 2.63889 0.00043 0.00000 0.00544 0.00513 2.64402 R11 2.02793 0.00001 0.00000 -0.00040 -0.00040 2.02753 R12 2.02800 -0.00004 0.00000 0.00019 0.00019 2.02819 R13 2.59219 -0.00120 0.00000 -0.01809 -0.01815 2.57405 R14 5.13991 -0.00073 0.00000 0.15581 0.15674 5.29665 R15 6.36282 0.00028 0.00000 0.11149 0.11256 6.47539 R16 7.99959 -0.00048 0.00000 0.17015 0.16801 8.16761 R17 2.02943 0.00000 0.00000 -0.00125 -0.00125 2.02819 R18 2.00876 0.00019 0.00000 -0.00168 -0.00168 2.00708 R19 2.59853 -0.00164 0.00000 -0.02024 -0.01957 2.57897 R20 2.79787 0.00083 0.00000 -0.00560 -0.00484 2.79303 R21 2.00925 0.00023 0.00000 0.00201 0.00201 2.01126 R22 2.80641 -0.00159 0.00000 0.00461 0.00425 2.81066 R23 2.63843 0.00123 0.00000 0.00244 0.00221 2.64064 R24 2.23058 0.02160 0.00000 0.05003 0.05003 2.28060 R25 2.63878 -0.00126 0.00000 -0.00560 -0.00646 2.63232 R26 2.25431 -0.00325 0.00000 -0.01121 -0.01037 2.24394 A1 1.95027 0.00022 0.00000 0.03471 0.03453 1.98480 A2 1.89023 0.00000 0.00000 -0.03018 -0.03020 1.86003 A3 1.96424 0.00029 0.00000 0.00139 0.00105 1.96530 A4 1.85437 0.00027 0.00000 -0.01056 -0.01047 1.84391 A5 1.94806 -0.00087 0.00000 0.01330 0.01262 1.96068 A6 1.84936 0.00012 0.00000 -0.01417 -0.01439 1.83497 A7 1.96488 -0.00018 0.00000 -0.00628 -0.00639 1.95849 A8 1.89172 -0.00012 0.00000 -0.02175 -0.02237 1.86935 A9 1.94962 0.00025 0.00000 0.05731 0.05880 2.00842 A10 1.84884 0.00048 0.00000 -0.01150 -0.01176 1.83709 A11 1.94814 -0.00045 0.00000 -0.00330 -0.00560 1.94254 A12 1.85330 0.00007 0.00000 -0.02043 -0.02000 1.83330 A13 2.08538 -0.00007 0.00000 -0.01094 -0.01106 2.07432 A14 2.02871 -0.00053 0.00000 -0.00230 -0.00303 2.02567 A15 2.09074 0.00060 0.00000 -0.00815 -0.00883 2.08191 A16 2.07713 -0.00007 0.00000 -0.00118 -0.00132 2.07581 A17 2.09775 -0.00026 0.00000 -0.00451 -0.00458 2.09316 A18 2.08175 0.00032 0.00000 0.00062 0.00055 2.08230 A19 2.08442 0.00006 0.00000 0.00139 0.00123 2.08565 A20 2.07586 0.00000 0.00000 -0.00106 -0.00094 2.07492 A21 2.09594 -0.00006 0.00000 -0.00351 -0.00358 2.09236 A22 2.15380 -0.00083 0.00000 -0.01549 -0.01801 2.13579 A23 1.51927 -0.00096 0.00000 -0.05020 -0.04969 1.46958 A24 1.53564 -0.00066 0.00000 -0.03326 -0.03311 1.50253 A25 2.08739 0.00002 0.00000 0.00013 0.00006 2.08745 A26 2.02750 -0.00014 0.00000 0.00555 0.00437 2.03187 A27 2.09686 0.00000 0.00000 0.01950 0.01851 2.11536 A28 2.21131 -0.00037 0.00000 0.02344 0.01997 2.23128 A29 2.09295 -0.00020 0.00000 0.01789 0.01415 2.10710 A30 1.88585 0.00041 0.00000 0.01600 0.01409 1.89994 A31 2.20619 0.00019 0.00000 -0.00526 -0.00604 2.20015 A32 1.88405 0.00006 0.00000 -0.01473 -0.01517 1.86888 A33 2.08591 -0.00005 0.00000 -0.00673 -0.00724 2.07867 A34 1.86194 -0.00101 0.00000 -0.00933 -0.00903 1.85291 A35 2.29181 -0.00046 0.00000 -0.00023 -0.00038 2.29144 A36 2.12931 0.00147 0.00000 0.00960 0.00945 2.13877 A37 1.41874 0.00016 0.00000 0.01803 0.01828 1.43702 A38 0.85144 -0.00077 0.00000 -0.05222 -0.05317 0.79828 A39 1.85866 0.00092 0.00000 0.00426 0.00284 1.86150 A40 2.29186 -0.00129 0.00000 -0.01012 -0.00974 2.28212 A41 2.13257 0.00037 0.00000 0.00633 0.00679 2.13936 A42 1.92490 -0.00040 0.00000 -0.00908 -0.01094 1.91395 A43 0.53995 -0.00004 0.00000 0.02167 0.02164 0.56159 A44 1.11599 -0.00100 0.00000 -0.03326 -0.03451 1.08148 D1 2.20404 -0.00083 0.00000 0.04203 0.04279 2.24683 D2 -2.03992 -0.00043 0.00000 0.01043 0.01121 -2.02871 D3 -0.00404 -0.00027 0.00000 0.00498 0.00591 0.00187 D4 -2.04250 -0.00037 0.00000 0.03048 0.03047 -2.01203 D5 -0.00327 0.00003 0.00000 -0.00112 -0.00111 -0.00439 D6 2.03260 0.00018 0.00000 -0.00657 -0.00641 2.02620 D7 -0.00395 -0.00006 0.00000 -0.00519 -0.00496 -0.00891 D8 2.03528 0.00034 0.00000 -0.03679 -0.03654 1.99873 D9 -2.21203 0.00050 0.00000 -0.04224 -0.04184 -2.25387 D10 -0.76334 0.00049 0.00000 -0.01131 -0.01156 -0.77490 D11 -0.54604 -0.00008 0.00000 -0.02752 -0.02783 -0.57387 D12 -2.82158 0.00020 0.00000 0.01266 0.01292 -2.80866 D13 -2.60428 -0.00036 0.00000 -0.00355 -0.00335 -2.60764 D14 1.45344 0.00035 0.00000 0.02882 0.02974 1.48318 D15 1.67073 -0.00022 0.00000 0.01261 0.01347 1.68420 D16 -0.57339 -0.00010 0.00000 -0.00633 -0.00642 -0.57981 D17 2.96439 0.00022 0.00000 -0.07736 -0.07720 2.88719 D18 -2.78257 0.00008 0.00000 -0.06499 -0.06538 -2.84794 D19 0.75522 0.00040 0.00000 -0.13601 -0.13616 0.61906 D20 1.48937 0.00013 0.00000 -0.05102 -0.05094 1.43843 D21 -1.25603 0.00045 0.00000 -0.12204 -0.12172 -1.37775 D22 0.57952 -0.00004 0.00000 0.02393 0.02358 0.60311 D23 -2.97747 0.00010 0.00000 -0.03168 -0.03202 -3.00950 D24 -1.48507 -0.00009 0.00000 0.06097 0.06098 -1.42409 D25 1.24112 0.00005 0.00000 0.00535 0.00537 1.24649 D26 2.78840 -0.00022 0.00000 0.09344 0.09378 2.88218 D27 -0.76860 -0.00008 0.00000 0.03783 0.03818 -0.73042 D28 1.81021 0.00037 0.00000 -0.08026 -0.07899 1.73122 D29 -0.40696 0.00078 0.00000 -0.11488 -0.11468 -0.52164 D30 -2.41394 0.00040 0.00000 -0.08785 -0.08699 -2.50093 D31 -0.61399 -0.00005 0.00000 -0.03999 -0.03997 -0.65395 D32 2.77488 -0.00006 0.00000 -0.01690 -0.01681 2.75807 D33 2.95786 0.00008 0.00000 0.01626 0.01609 2.97396 D34 0.06355 0.00007 0.00000 0.03935 0.03925 0.10280 D35 -2.89422 -0.00003 0.00000 0.04455 0.04475 -2.84947 D36 0.00033 -0.00002 0.00000 0.02973 0.02984 0.03017 D37 0.00239 -0.00011 0.00000 0.02095 0.02100 0.02339 D38 2.89694 -0.00010 0.00000 0.00612 0.00609 2.90303 D39 0.61210 -0.00004 0.00000 -0.00665 -0.00660 0.60549 D40 -2.94157 -0.00041 0.00000 0.06381 0.06415 -2.87742 D41 -2.77820 -0.00002 0.00000 -0.02086 -0.02087 -2.79907 D42 -0.04868 -0.00038 0.00000 0.04960 0.04988 0.00120 D43 -1.36512 0.00046 0.00000 0.09561 0.09490 -1.27023 D44 -0.91529 0.00084 0.00000 0.13138 0.13140 -0.78389 D45 -0.76727 0.00231 0.00000 0.03849 0.03749 -0.72978 D46 -2.88029 0.00057 0.00000 0.01527 0.01522 -2.86507 D47 0.95506 0.00055 0.00000 0.00010 -0.00151 0.95354 D48 -0.02063 0.00044 0.00000 -0.14767 -0.14809 -0.16872 D49 -2.67209 0.00002 0.00000 -0.08851 -0.08921 -2.76130 D50 2.66347 0.00006 0.00000 -0.01125 -0.01102 2.65244 D51 0.01200 -0.00036 0.00000 0.04791 0.04785 0.05986 D52 2.78707 -0.00007 0.00000 0.13764 0.13744 2.92451 D53 -0.37124 -0.00038 0.00000 0.14074 0.14083 -0.23041 D54 0.06640 0.00035 0.00000 0.01038 0.01008 0.07648 D55 -3.09191 0.00004 0.00000 0.01348 0.01347 -3.07844 D56 -0.82301 0.00145 0.00000 -0.03691 -0.03674 -0.85975 D57 -0.08612 0.00012 0.00000 -0.08996 -0.09008 -0.17620 D58 3.07042 0.00019 0.00000 -0.12710 -0.12697 2.94345 D59 2.76903 0.00099 0.00000 0.01675 0.01666 2.78569 D60 -2.77728 -0.00033 0.00000 -0.03631 -0.03667 -2.81395 D61 0.37926 -0.00027 0.00000 -0.07344 -0.07356 0.30570 D62 -0.12369 -0.00019 0.00000 -0.06853 -0.06816 -0.19184 D63 3.03271 0.00011 0.00000 -0.07118 -0.07109 2.96162 D64 1.21284 -0.00133 0.00000 0.07922 0.07912 1.29196 D65 0.13060 0.00009 0.00000 0.09796 0.09802 0.22862 D66 -3.02426 0.00002 0.00000 0.13074 0.13101 -2.89325 D67 1.68859 -0.00029 0.00000 0.03290 0.03209 1.72068 D68 -1.43606 -0.00022 0.00000 -0.00913 -0.00979 -1.44586 Item Value Threshold Converged? Maximum Force 0.021604 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.199694 0.001800 NO RMS Displacement 0.042857 0.001200 NO Predicted change in Energy=-1.715544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.229033 -1.435706 0.732293 2 6 0 -2.679982 -0.861880 -0.614237 3 6 0 -2.890465 0.638021 -0.727512 4 6 0 -2.807593 1.405457 0.406288 5 6 0 -3.310299 0.894434 1.607859 6 1 0 -2.651804 1.077728 -1.678397 7 1 0 -1.603535 -0.999265 -0.604456 8 1 0 -3.020282 -1.374609 -1.503604 9 1 0 -3.885218 -2.282478 0.607573 10 1 0 -2.371128 -1.808714 1.282525 11 1 0 -2.599537 2.455111 0.328199 12 1 0 -3.501239 1.561195 2.426937 13 6 0 -3.833628 -0.363089 1.620252 14 1 0 -4.439189 -0.705279 2.437633 15 6 0 -5.624033 0.239856 0.269016 16 1 0 -5.970115 0.817612 1.090282 17 6 0 -5.098369 0.688431 -0.907822 18 1 0 -5.085553 1.698283 -1.243674 19 6 0 -6.061004 -1.161166 0.093818 20 6 0 -5.263754 -0.403230 -1.904364 21 8 0 -5.673666 -1.530954 -1.196864 22 8 0 -6.625203 -1.919184 0.844522 23 8 0 -5.122502 -0.404533 -3.083375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563291 0.000000 3 C 2.558516 1.518828 0.000000 4 C 2.890692 2.489694 1.371615 0.000000 5 C 2.490537 2.901664 2.386623 1.399154 0.000000 6 H 3.530152 2.212534 1.074469 2.116032 3.356590 7 H 2.149330 1.085222 2.086154 2.872986 3.375422 8 H 2.246452 1.081512 2.160984 3.379599 3.861848 9 H 1.078497 2.227895 3.361741 3.847422 3.379923 10 H 1.085306 2.142333 3.208812 3.359939 2.880086 11 H 3.962072 3.449215 2.121551 1.072920 2.139725 12 H 3.453597 3.974229 3.343029 2.142060 1.073274 13 C 1.518063 2.563715 2.720988 2.377859 1.362127 14 H 2.214992 3.526081 3.771093 3.353159 2.126499 15 C 2.959419 3.265179 2.936664 3.051197 2.752152 16 H 3.566390 4.068299 3.580625 3.288610 2.710795 17 C 3.270528 2.887603 2.215827 2.736543 3.093265 18 H 4.144033 3.568949 2.491785 2.827937 3.453831 19 C 2.916005 3.467308 3.736840 4.155704 3.752892 20 C 3.486842 2.924153 2.846346 3.826643 4.223226 21 O 3.115598 3.122380 3.559628 4.405335 4.397099 22 O 3.432248 4.337124 4.791541 5.081283 4.414491 23 O 4.382679 3.503101 3.408665 4.562085 5.194139 6 7 8 9 10 6 H 0.000000 7 H 2.562443 0.000000 8 H 2.486017 1.719454 0.000000 9 H 4.247111 2.884740 2.455486 0.000000 10 H 4.144561 2.192054 2.893503 1.724088 0.000000 11 H 2.434408 3.714105 4.266061 4.916886 4.375284 12 H 4.220077 4.398474 4.929444 4.269818 3.734048 13 C 3.788634 3.213621 3.382777 2.170768 2.083938 14 H 4.828619 4.169132 4.242010 2.478621 2.613182 15 C 3.650834 4.296833 3.539519 3.082251 3.975579 16 H 4.329485 5.023962 4.498399 3.767010 4.459513 17 C 2.594420 3.892841 2.988232 3.548867 4.297813 18 H 2.548963 4.450822 3.711546 4.551306 5.103804 19 C 4.447026 4.514734 3.441410 2.501066 3.930334 20 C 3.011077 3.929660 2.477369 3.426627 4.527575 21 O 4.021038 4.147241 2.675627 2.649402 4.138994 22 O 5.579830 5.306877 4.336556 2.774103 4.277991 23 O 3.205528 4.345328 2.802865 4.322112 5.348165 11 12 13 14 15 11 H 0.000000 12 H 2.452928 0.000000 13 C 3.336859 2.112839 0.000000 14 H 4.221622 2.452910 1.073271 0.000000 15 C 3.749457 3.302849 2.322699 2.645758 0.000000 16 H 3.823999 2.904291 2.497899 2.545247 1.062099 17 C 3.300464 3.799100 3.016028 3.683615 1.364731 18 H 3.037079 4.000279 3.744148 4.443751 2.169147 19 C 5.011402 4.405348 2.815694 2.886449 1.478006 20 C 4.500278 5.072041 3.803918 4.429908 2.294982 21 O 5.259733 5.235719 3.561712 3.926225 2.299355 22 O 5.967163 4.937229 3.288782 2.964832 2.448470 23 O 5.116810 6.070924 4.877194 5.571257 3.450405 16 17 18 19 20 16 H 0.000000 17 C 2.183816 0.000000 18 H 2.646768 1.064313 0.000000 19 C 2.217379 2.313214 3.304064 0.000000 20 C 3.310183 1.487337 2.210118 2.280966 0.000000 21 O 3.291608 2.310882 3.282687 1.397366 1.392963 22 O 2.824818 3.493077 4.451646 1.206842 3.421701 23 O 4.430746 2.434786 2.794226 3.398211 1.187443 21 22 23 21 O 0.000000 22 O 2.285476 0.000000 23 O 2.265289 4.469973 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 0.992258 -0.731534 -1.447324 2 6 0 0.927132 0.830287 -1.428574 3 6 0 1.307865 1.404656 -0.075067 4 6 0 2.271558 0.769529 0.666039 5 6 0 2.320488 -0.628739 0.656960 6 1 0 1.163564 2.462443 0.046376 7 1 0 1.686747 1.189716 -2.115235 8 1 0 -0.000160 1.254703 -1.788670 9 1 0 0.095601 -1.198678 -1.822742 10 1 0 1.777268 -1.000239 -2.146929 11 1 0 2.805784 1.308820 1.424277 12 1 0 2.872941 -1.143184 1.419888 13 6 0 1.431808 -1.313202 -0.115794 14 1 0 1.269090 -2.364966 0.022863 15 6 0 -0.383022 -0.647243 1.171771 16 1 0 0.018429 -1.257212 1.943023 17 6 0 -0.426624 0.715787 1.119461 18 1 0 -0.190377 1.381167 1.915840 19 6 0 -1.362507 -1.193847 0.209308 20 6 0 -1.509660 1.081995 0.168096 21 8 0 -1.896385 -0.094897 -0.468863 22 8 0 -1.695041 -2.328900 -0.030578 23 8 0 -2.022907 2.128957 -0.056554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031904 0.8952240 0.6854327 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6541834494 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.001317 0.003710 -0.020196 Ang= 2.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600249427 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0020 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 0.004034300 -0.001100647 0.000753382 2 6 0.003249056 0.001586700 -0.002550975 3 6 0.007185037 0.002029044 0.000206726 4 6 -0.001876168 0.001421725 -0.002636336 5 6 -0.001183016 0.002667521 0.001124556 6 1 -0.000481564 -0.000681804 -0.000377631 7 1 -0.000024277 0.000454578 -0.000407367 8 1 -0.004925404 -0.001943897 0.004697841 9 1 -0.002635867 0.001951664 -0.003155188 10 1 -0.001053258 -0.001081513 0.001215994 11 1 -0.000041991 0.000246659 0.000226140 12 1 0.000634577 0.000576899 -0.000182253 13 6 -0.003308198 -0.004933166 -0.002836403 14 1 0.002765030 -0.000187004 0.002083454 15 6 0.001212870 -0.005711640 0.009623770 16 1 -0.003499927 0.000775173 -0.002489706 17 6 -0.003906717 0.001715809 -0.003112379 18 1 0.001530296 -0.000098887 0.000288532 19 6 -0.010828193 -0.014103023 0.015845160 20 6 0.000279181 0.002402861 0.003258911 21 8 -0.005491118 -0.001199339 0.001045876 22 8 0.014361842 0.016591097 -0.017511611 23 8 0.004003512 -0.001378810 -0.005110493 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511611 RMS 0.005209245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028027957 RMS 0.002960490 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28324 0.00059 0.00412 0.00716 0.01273 Eigenvalues --- 0.01356 0.01866 0.02138 0.02453 0.02957 Eigenvalues --- 0.03177 0.03764 0.03969 0.04414 0.04696 Eigenvalues --- 0.05031 0.05335 0.05449 0.06125 0.07185 Eigenvalues --- 0.07265 0.08004 0.09315 0.09778 0.10367 Eigenvalues --- 0.10907 0.11646 0.11913 0.12356 0.12464 Eigenvalues --- 0.14306 0.15914 0.17608 0.18666 0.20303 Eigenvalues --- 0.21064 0.22774 0.23097 0.24567 0.25889 Eigenvalues --- 0.27623 0.28992 0.32025 0.33906 0.35118 Eigenvalues --- 0.35272 0.37840 0.39597 0.40192 0.40593 Eigenvalues --- 0.40627 0.40685 0.40744 0.40871 0.41050 Eigenvalues --- 0.42149 0.44549 0.47357 0.54811 0.63331 Eigenvalues --- 0.74510 0.83860 0.92751 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R8 1 -0.31402 -0.24941 -0.21278 0.20424 -0.19641 R15 A44 D31 R10 R13 1 0.19312 0.18404 0.18307 0.17810 -0.17771 RFO step: Lambda0=1.781543748D-04 Lambda=-5.20247820D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03889142 RMS(Int)= 0.00132227 Iteration 2 RMS(Cart)= 0.00161797 RMS(Int)= 0.00053700 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00053700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95419 0.00098 0.00000 -0.00747 -0.00674 2.94745 R2 2.03806 0.00176 0.00000 0.00123 0.00100 2.03907 R3 2.05093 0.00016 0.00000 -0.00060 -0.00060 2.05033 R4 2.86872 -0.00106 0.00000 -0.00073 -0.00053 2.86820 R5 2.87017 0.00067 0.00000 0.00082 0.00080 2.87096 R6 2.05077 -0.00009 0.00000 -0.00071 -0.00071 2.05006 R7 2.04376 -0.00006 0.00000 -0.00474 -0.00414 2.03962 R8 2.59198 -0.00061 0.00000 -0.00100 -0.00122 2.59076 R9 2.03045 -0.00005 0.00000 -0.00075 -0.00075 2.02970 R10 2.64402 0.00279 0.00000 -0.00218 -0.00242 2.64160 R11 2.02753 0.00022 0.00000 0.00036 0.00036 2.02789 R12 2.02819 0.00011 0.00000 -0.00016 -0.00016 2.02803 R13 2.57405 0.00491 0.00000 0.01398 0.01397 2.58802 R14 5.29665 0.00120 0.00000 -0.08000 -0.07926 5.21739 R15 6.47539 -0.00091 0.00000 -0.04767 -0.04723 6.42816 R16 8.16761 -0.00135 0.00000 -0.07061 -0.07182 8.09578 R17 2.02819 0.00009 0.00000 0.00102 0.00102 2.02921 R18 2.00708 -0.00036 0.00000 0.00147 0.00147 2.00854 R19 2.57897 0.00661 0.00000 0.01513 0.01558 2.59454 R20 2.79303 -0.00294 0.00000 0.00251 0.00304 2.79607 R21 2.01126 -0.00017 0.00000 -0.00129 -0.00129 2.00997 R22 2.81066 0.00160 0.00000 -0.00688 -0.00714 2.80352 R23 2.64064 -0.00160 0.00000 -0.00207 -0.00220 2.63844 R24 2.28060 -0.02803 0.00000 -0.02685 -0.02685 2.25375 R25 2.63232 0.00230 0.00000 0.00514 0.00454 2.63686 R26 2.24394 0.00585 0.00000 0.00604 0.00643 2.25037 A1 1.98480 -0.00069 0.00000 -0.02632 -0.02648 1.95832 A2 1.86003 0.00035 0.00000 0.02579 0.02593 1.88596 A3 1.96530 -0.00091 0.00000 -0.00038 -0.00076 1.96454 A4 1.84391 -0.00063 0.00000 0.00797 0.00801 1.85192 A5 1.96068 0.00155 0.00000 -0.01223 -0.01260 1.94808 A6 1.83497 0.00038 0.00000 0.01192 0.01170 1.84667 A7 1.95849 0.00225 0.00000 0.00630 0.00627 1.96477 A8 1.86935 0.00007 0.00000 0.01796 0.01762 1.88698 A9 2.00842 -0.00204 0.00000 -0.04812 -0.04718 1.96123 A10 1.83709 -0.00142 0.00000 0.00925 0.00901 1.84610 A11 1.94254 0.00010 0.00000 0.00542 0.00382 1.94636 A12 1.83330 0.00097 0.00000 0.01608 0.01647 1.84977 A13 2.07432 0.00013 0.00000 0.00919 0.00914 2.08346 A14 2.02567 -0.00038 0.00000 -0.00150 -0.00205 2.02362 A15 2.08191 0.00091 0.00000 0.01198 0.01160 2.09351 A16 2.07581 -0.00068 0.00000 0.00050 0.00035 2.07616 A17 2.09316 0.00057 0.00000 0.00245 0.00246 2.09562 A18 2.08230 0.00027 0.00000 0.00101 0.00100 2.08331 A19 2.08565 -0.00083 0.00000 -0.00213 -0.00226 2.08339 A20 2.07492 0.00046 0.00000 0.00160 0.00170 2.07662 A21 2.09236 0.00056 0.00000 0.00337 0.00331 2.09567 A22 2.13579 0.00153 0.00000 0.00863 0.00647 2.14225 A23 1.46958 0.00256 0.00000 0.03270 0.03290 1.50248 A24 1.50253 0.00136 0.00000 0.01846 0.01850 1.52103 A25 2.08745 -0.00004 0.00000 0.00027 0.00030 2.08775 A26 2.03187 0.00020 0.00000 -0.00331 -0.00422 2.02764 A27 2.11536 -0.00029 0.00000 -0.01458 -0.01531 2.10005 A28 2.23128 -0.00006 0.00000 -0.01391 -0.01621 2.21507 A29 2.10710 0.00039 0.00000 -0.00790 -0.01049 2.09662 A30 1.89994 -0.00085 0.00000 -0.01071 -0.01189 1.88805 A31 2.20015 0.00040 0.00000 0.00711 0.00660 2.20675 A32 1.86888 -0.00025 0.00000 0.01269 0.01240 1.88128 A33 2.07867 0.00000 0.00000 0.00539 0.00499 2.08366 A34 1.85291 0.00155 0.00000 0.00733 0.00760 1.86051 A35 2.29144 0.00014 0.00000 -0.00185 -0.00199 2.28945 A36 2.13877 -0.00168 0.00000 -0.00553 -0.00567 2.13310 A37 1.43702 -0.00045 0.00000 -0.02150 -0.02130 1.41573 A38 0.79828 0.00314 0.00000 0.03872 0.03806 0.83634 A39 1.86150 -0.00172 0.00000 -0.00039 -0.00103 1.86047 A40 2.28212 0.00304 0.00000 0.00574 0.00617 2.28829 A41 2.13936 -0.00133 0.00000 -0.00490 -0.00493 2.13443 A42 1.91395 0.00175 0.00000 0.00881 0.00761 1.92156 A43 0.56159 -0.00039 0.00000 -0.02397 -0.02406 0.53753 A44 1.08148 0.00365 0.00000 0.01530 0.01418 1.09565 D1 2.24683 0.00136 0.00000 -0.03326 -0.03280 2.21404 D2 -2.02871 0.00089 0.00000 -0.00811 -0.00764 -2.03635 D3 0.00187 0.00097 0.00000 -0.00365 -0.00294 -0.00107 D4 -2.01203 0.00044 0.00000 -0.02153 -0.02152 -2.03354 D5 -0.00439 -0.00003 0.00000 0.00362 0.00364 -0.00074 D6 2.02620 0.00005 0.00000 0.00808 0.00834 2.03454 D7 -0.00891 0.00062 0.00000 0.00797 0.00810 -0.00081 D8 1.99873 0.00015 0.00000 0.03311 0.03326 2.03199 D9 -2.25387 0.00024 0.00000 0.03757 0.03796 -2.21591 D10 -0.77490 -0.00163 0.00000 0.00987 0.01011 -0.76478 D11 -0.57387 -0.00011 0.00000 0.01843 0.01848 -0.55539 D12 -2.80866 -0.00129 0.00000 -0.01248 -0.01207 -2.82073 D13 -2.60764 0.00023 0.00000 -0.00392 -0.00370 -2.61134 D14 1.48318 -0.00214 0.00000 -0.02522 -0.02430 1.45888 D15 1.68420 -0.00062 0.00000 -0.01666 -0.01593 1.66827 D16 -0.57981 0.00089 0.00000 0.00446 0.00437 -0.57544 D17 2.88719 0.00136 0.00000 0.06444 0.06451 2.95170 D18 -2.84794 0.00130 0.00000 0.05246 0.05221 -2.79574 D19 0.61906 0.00177 0.00000 0.11243 0.11234 0.73140 D20 1.43843 0.00107 0.00000 0.04209 0.04221 1.48064 D21 -1.37775 0.00155 0.00000 0.10207 0.10234 -1.27541 D22 0.60311 -0.00096 0.00000 -0.02287 -0.02304 0.58006 D23 -3.00950 0.00072 0.00000 0.02299 0.02275 -2.98675 D24 -1.42409 -0.00135 0.00000 -0.05291 -0.05292 -1.47701 D25 1.24649 0.00034 0.00000 -0.00705 -0.00713 1.23936 D26 2.88218 -0.00176 0.00000 -0.07923 -0.07910 2.80308 D27 -0.73042 -0.00008 0.00000 -0.03338 -0.03331 -0.76374 D28 1.73122 0.00038 0.00000 0.07406 0.07458 1.80580 D29 -0.52164 -0.00109 0.00000 0.10262 0.10252 -0.41912 D30 -2.50093 -0.00001 0.00000 0.08062 0.08098 -2.41995 D31 -0.65395 0.00181 0.00000 0.03268 0.03263 -0.62132 D32 2.75807 0.00108 0.00000 0.01607 0.01617 2.77425 D33 2.97396 0.00043 0.00000 -0.01099 -0.01128 2.96267 D34 0.10280 -0.00030 0.00000 -0.02760 -0.02774 0.07506 D35 -2.84947 -0.00094 0.00000 -0.03293 -0.03275 -2.88222 D36 0.03017 -0.00001 0.00000 -0.02038 -0.02031 0.00986 D37 0.02339 -0.00016 0.00000 -0.01621 -0.01617 0.00722 D38 2.90303 0.00076 0.00000 -0.00366 -0.00374 2.89930 D39 0.60549 -0.00073 0.00000 0.00184 0.00194 0.60743 D40 -2.87742 -0.00113 0.00000 -0.05875 -0.05845 -2.93587 D41 -2.79907 -0.00002 0.00000 0.01359 0.01361 -2.78547 D42 0.00120 -0.00042 0.00000 -0.04700 -0.04678 -0.04558 D43 -1.27023 -0.00294 0.00000 -0.07787 -0.07801 -1.34824 D44 -0.78389 -0.00535 0.00000 -0.11808 -0.11832 -0.90221 D45 -0.72978 -0.00768 0.00000 -0.03532 -0.03616 -0.76594 D46 -2.86507 -0.00304 0.00000 -0.03125 -0.03108 -2.89615 D47 0.95354 -0.00080 0.00000 0.01177 0.01104 0.96458 D48 -0.16872 0.00172 0.00000 0.12686 0.12652 -0.04220 D49 -2.76130 0.00147 0.00000 0.07844 0.07785 -2.68346 D50 2.65244 -0.00004 0.00000 0.01290 0.01320 2.66564 D51 0.05986 -0.00029 0.00000 -0.03552 -0.03548 0.02438 D52 2.92451 -0.00248 0.00000 -0.11330 -0.11339 2.81112 D53 -0.23041 -0.00170 0.00000 -0.11721 -0.11709 -0.34749 D54 0.07648 -0.00079 0.00000 -0.00765 -0.00794 0.06854 D55 -3.07844 -0.00001 0.00000 -0.01157 -0.01163 -3.09007 D56 -0.85975 -0.00281 0.00000 0.03473 0.03485 -0.82490 D57 -0.17620 0.00165 0.00000 0.06746 0.06735 -0.10886 D58 2.94345 0.00138 0.00000 0.09120 0.09136 3.03481 D59 2.78569 -0.00320 0.00000 -0.01011 -0.01014 2.77555 D60 -2.81395 0.00126 0.00000 0.02262 0.02236 -2.79159 D61 0.30570 0.00100 0.00000 0.04636 0.04637 0.35208 D62 -0.19184 0.00148 0.00000 0.05119 0.05145 -0.14039 D63 2.96162 0.00077 0.00000 0.05466 0.05472 3.01634 D64 1.29196 0.00229 0.00000 -0.07447 -0.07405 1.21791 D65 0.22862 -0.00196 0.00000 -0.07368 -0.07367 0.15495 D66 -2.89325 -0.00179 0.00000 -0.09517 -0.09525 -2.98850 D67 1.72068 0.00178 0.00000 -0.00882 -0.00949 1.71119 D68 -1.44586 0.00149 0.00000 0.01825 0.01781 -1.42805 Item Value Threshold Converged? Maximum Force 0.028028 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.138448 0.001800 NO RMS Displacement 0.039101 0.001200 NO Predicted change in Energy=-3.088268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230926 -1.426525 0.744477 2 6 0 -2.677103 -0.870832 -0.603567 3 6 0 -2.869691 0.630088 -0.738726 4 6 0 -2.808851 1.419366 0.380602 5 6 0 -3.310173 0.922422 1.587157 6 1 0 -2.644646 1.047845 -1.702294 7 1 0 -1.604608 -1.033215 -0.620176 8 1 0 -3.070959 -1.399076 -1.458416 9 1 0 -3.916738 -2.246332 0.596568 10 1 0 -2.397290 -1.829722 1.309880 11 1 0 -2.604404 2.468753 0.288104 12 1 0 -3.489504 1.598656 2.400961 13 6 0 -3.835992 -0.341788 1.616779 14 1 0 -4.393969 -0.677018 2.470801 15 6 0 -5.610918 0.199761 0.304802 16 1 0 -6.015993 0.763818 1.109450 17 6 0 -5.110039 0.689850 -0.875871 18 1 0 -5.085602 1.709732 -1.176787 19 6 0 -6.057770 -1.191812 0.074357 20 6 0 -5.255751 -0.369302 -1.904418 21 8 0 -5.714668 -1.508173 -1.241535 22 8 0 -6.592297 -1.974862 0.797884 23 8 0 -5.049238 -0.355596 -3.077138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559723 0.000000 3 C 2.561256 1.519249 0.000000 4 C 2.899939 2.496187 1.370969 0.000000 5 C 2.496786 2.901001 2.385207 1.397873 0.000000 6 H 3.528869 2.211239 1.074072 2.122133 3.358444 7 H 2.159139 1.084845 2.093099 2.909796 3.406727 8 H 2.208864 1.079320 2.162398 3.375544 3.836937 9 H 1.079027 2.206585 3.339626 3.835543 3.374935 10 H 1.084987 2.158482 3.235833 3.404337 2.912822 11 H 3.971649 3.457339 2.122604 1.073112 2.139343 12 H 3.458688 3.973104 3.343640 2.139459 1.073187 13 C 1.517784 2.559852 2.725194 2.384284 1.369522 14 H 2.212380 3.526603 3.785896 3.358028 2.124535 15 C 2.915902 3.252473 2.964534 3.056920 2.731319 16 H 3.561938 4.093249 3.651418 3.353613 2.752239 17 C 3.261233 2.903284 2.245338 2.721468 3.059431 18 H 4.119124 3.576137 2.503555 2.773692 3.378075 19 C 2.914652 3.462877 3.760887 4.179415 3.782571 20 C 3.497754 2.931412 2.837411 3.795783 4.200586 21 O 3.181177 3.168597 3.594283 4.432334 4.437442 22 O 3.406221 4.302521 4.796324 5.099938 4.448544 23 O 4.365534 3.465696 3.345171 4.486178 5.139390 6 7 8 9 10 6 H 0.000000 7 H 2.565827 0.000000 8 H 2.495725 1.728203 0.000000 9 H 4.213619 2.880636 2.378264 0.000000 10 H 4.173101 2.233358 2.881449 1.729480 0.000000 11 H 2.445871 3.753444 4.269439 4.904018 4.423100 12 H 4.225386 4.427962 4.904729 4.268759 3.759943 13 C 3.790334 3.234364 3.340651 2.162091 2.092366 14 H 4.842521 4.178702 4.208380 2.490632 2.581316 15 C 3.680551 4.292591 3.480892 2.989773 3.931462 16 H 4.399154 5.067667 4.466012 3.705525 4.456639 17 C 2.624748 3.914381 2.976712 3.494740 4.299391 18 H 2.583122 4.466642 3.715210 4.490152 5.092963 19 C 4.452187 4.509787 3.363538 2.443099 3.915681 20 C 2.977756 3.926946 2.456149 3.401636 4.542614 21 O 4.021264 4.183810 2.654832 2.675080 4.197393 22 O 5.565213 5.270164 4.221639 2.696820 4.228627 23 O 3.105142 4.285010 2.760924 4.284105 5.334024 11 12 13 14 15 11 H 0.000000 12 H 2.450436 0.000000 13 C 3.343849 2.121396 0.000000 14 H 4.226415 2.449822 1.073812 0.000000 15 C 3.766661 3.294115 2.272647 2.634627 0.000000 16 H 3.901327 2.957719 2.496428 2.561297 1.062875 17 C 3.285961 3.766921 2.983417 3.685281 1.372974 18 H 2.979658 3.919203 3.684327 4.413596 2.179696 19 C 5.036980 4.449246 2.835120 2.962463 1.479614 20 C 4.459972 5.052601 3.796749 4.469888 2.308815 21 O 5.275366 5.279349 3.613840 4.026972 2.306288 22 O 5.992402 4.996720 3.306771 3.052162 2.436231 23 O 5.027824 6.021748 4.848197 5.595741 3.472956 16 17 18 19 20 16 H 0.000000 17 C 2.183511 0.000000 18 H 2.643343 1.063629 0.000000 19 C 2.213064 2.311229 3.305969 0.000000 20 C 3.308372 1.483558 2.209249 2.288079 0.000000 21 O 3.283271 2.308808 3.279456 1.396200 1.395366 22 O 2.815948 3.478396 4.443613 1.192635 3.415643 23 O 4.440182 2.437669 2.806820 3.412963 1.190844 21 22 23 21 O 0.000000 22 O 2.268758 0.000000 23 O 2.267305 4.474243 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 0.973991 -0.784614 -1.431511 2 6 0 0.932157 0.774417 -1.451656 3 6 0 1.335857 1.385880 -0.120770 4 6 0 2.278567 0.756230 0.650201 5 6 0 2.311938 -0.641081 0.671638 6 1 0 1.185508 2.445091 -0.025388 7 1 0 1.666154 1.122292 -2.170767 8 1 0 -0.019267 1.155479 -1.790057 9 1 0 0.043297 -1.221755 -1.758645 10 1 0 1.725870 -1.110093 -2.142804 11 1 0 2.817738 1.306991 1.396877 12 1 0 2.870786 -1.142519 1.438436 13 6 0 1.409664 -1.338106 -0.087076 14 1 0 1.286793 -2.395751 0.052073 15 6 0 -0.376946 -0.673126 1.150160 16 1 0 -0.039325 -1.292392 1.945286 17 6 0 -0.400253 0.699450 1.126740 18 1 0 -0.115538 1.349719 1.918822 19 6 0 -1.404923 -1.168365 0.208216 20 6 0 -1.471772 1.118667 0.190232 21 8 0 -1.948463 -0.044091 -0.416240 22 8 0 -1.761167 -2.275913 -0.054093 23 8 0 -1.909332 2.195857 -0.067277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026223 0.8979099 0.6854352 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9176778013 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.003755 -0.002569 0.011979 Ang= 1.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603350102 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0019 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 0.001069733 -0.000365442 0.000257420 2 6 0.000898346 0.000336998 -0.000489583 3 6 0.000772730 0.000026826 -0.000034085 4 6 -0.000457591 0.000129281 0.000229532 5 6 0.000137093 0.000107841 -0.000075226 6 1 -0.000125182 0.000011484 -0.000027498 7 1 0.000030654 0.000123532 -0.000200380 8 1 -0.001503737 -0.000305489 0.000895567 9 1 -0.000594591 0.000570229 -0.000781931 10 1 -0.000264819 -0.000267457 0.000245283 11 1 -0.000038246 0.000030936 0.000018229 12 1 0.000107483 0.000024512 -0.000000280 13 6 -0.001334411 0.000155841 -0.001077095 14 1 0.000932821 -0.000098317 0.000561170 15 6 0.001916001 -0.000744855 0.001498118 16 1 -0.001173799 0.000174745 -0.000766318 17 6 -0.000967173 0.000040524 -0.000716017 18 1 0.000241282 0.000007014 0.000192892 19 6 -0.001222318 -0.001437800 0.001219560 20 6 -0.000496690 0.000261241 0.000338269 21 8 -0.000999672 0.000074328 -0.000203137 22 8 0.001574618 0.001446361 -0.001376368 23 8 0.001497468 -0.000302334 0.000291877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916001 RMS 0.000739510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490359 RMS 0.000323913 Search for a saddle point. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28406 -0.00134 0.00391 0.00783 0.01302 Eigenvalues --- 0.01478 0.01765 0.02148 0.02457 0.02971 Eigenvalues --- 0.03187 0.03789 0.03962 0.04424 0.04654 Eigenvalues --- 0.05012 0.05340 0.05465 0.06111 0.07178 Eigenvalues --- 0.07322 0.07983 0.09343 0.09990 0.10417 Eigenvalues --- 0.10980 0.11530 0.12044 0.12403 0.12504 Eigenvalues --- 0.14264 0.15962 0.17614 0.18624 0.20445 Eigenvalues --- 0.21057 0.22744 0.23140 0.24585 0.25883 Eigenvalues --- 0.27619 0.28962 0.31877 0.33954 0.35241 Eigenvalues --- 0.35456 0.37845 0.39602 0.40197 0.40595 Eigenvalues --- 0.40631 0.40686 0.40744 0.40871 0.41051 Eigenvalues --- 0.42211 0.44570 0.47414 0.54851 0.63395 Eigenvalues --- 0.74962 0.83571 0.93707 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 0.31164 0.24403 0.21405 -0.20072 -0.19953 R8 D31 R13 R10 A44 1 0.19589 -0.18229 0.17962 -0.17932 -0.17601 RFO step: Lambda0=5.666795042D-07 Lambda=-1.43139624D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02282294 RMS(Int)= 0.00033236 Iteration 2 RMS(Cart)= 0.00038836 RMS(Int)= 0.00012545 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94745 -0.00004 0.00000 -0.00067 -0.00080 2.94665 R2 2.03907 0.00022 0.00000 -0.00088 -0.00080 2.03827 R3 2.05033 0.00002 0.00000 -0.00040 -0.00040 2.04993 R4 2.86820 0.00000 0.00000 0.00255 0.00256 2.87076 R5 2.87096 0.00015 0.00000 -0.00121 -0.00124 2.86972 R6 2.05006 0.00001 0.00000 0.00006 0.00006 2.05012 R7 2.03962 0.00000 0.00000 0.00073 0.00057 2.04019 R8 2.59076 0.00011 0.00000 -0.00210 -0.00210 2.58865 R9 2.02970 0.00000 0.00000 -0.00006 -0.00006 2.02965 R10 2.64160 -0.00017 0.00000 -0.00017 -0.00014 2.64146 R11 2.02789 0.00002 0.00000 0.00001 0.00001 2.02790 R12 2.02803 0.00000 0.00000 -0.00004 -0.00004 2.02799 R13 2.58802 0.00021 0.00000 -0.00222 -0.00218 2.58584 R14 5.21739 -0.00030 0.00000 -0.15501 -0.15498 5.06241 R15 6.42816 -0.00013 0.00000 -0.14482 -0.14448 6.28368 R16 8.09578 -0.00048 0.00000 -0.20063 -0.20096 7.89482 R17 2.02921 -0.00001 0.00000 0.00012 0.00012 2.02934 R18 2.00854 -0.00004 0.00000 0.00057 0.00057 2.00911 R19 2.59454 0.00047 0.00000 -0.00355 -0.00356 2.59098 R20 2.79607 -0.00017 0.00000 0.00274 0.00270 2.79877 R21 2.00997 -0.00004 0.00000 -0.00037 -0.00037 2.00959 R22 2.80352 -0.00012 0.00000 -0.00233 -0.00230 2.80122 R23 2.63844 -0.00026 0.00000 -0.00093 -0.00095 2.63749 R24 2.25375 -0.00249 0.00000 0.00310 0.00310 2.25685 R25 2.63686 0.00017 0.00000 -0.00089 -0.00086 2.63600 R26 2.25037 0.00026 0.00000 -0.00124 -0.00093 2.24944 A1 1.95832 -0.00018 0.00000 -0.00483 -0.00503 1.95329 A2 1.88596 0.00017 0.00000 0.00294 0.00310 1.88906 A3 1.96454 -0.00017 0.00000 0.00115 0.00103 1.96557 A4 1.85192 -0.00010 0.00000 0.00071 0.00071 1.85263 A5 1.94808 0.00028 0.00000 -0.00164 -0.00144 1.94664 A6 1.84667 0.00001 0.00000 0.00232 0.00226 1.84893 A7 1.96477 0.00013 0.00000 -0.00139 -0.00133 1.96344 A8 1.88698 0.00009 0.00000 0.00434 0.00443 1.89141 A9 1.96123 -0.00027 0.00000 -0.00246 -0.00282 1.95842 A10 1.84610 -0.00011 0.00000 0.00143 0.00137 1.84747 A11 1.94636 0.00010 0.00000 -0.00287 -0.00276 1.94360 A12 1.84977 0.00007 0.00000 0.00172 0.00188 1.85166 A13 2.08346 0.00001 0.00000 0.00120 0.00114 2.08460 A14 2.02362 0.00003 0.00000 0.00200 0.00200 2.02562 A15 2.09351 0.00004 0.00000 -0.00058 -0.00053 2.09298 A16 2.07616 -0.00007 0.00000 0.00057 0.00050 2.07666 A17 2.09562 0.00008 0.00000 0.00000 0.00003 2.09565 A18 2.08331 0.00001 0.00000 -0.00029 -0.00027 2.08304 A19 2.08339 -0.00006 0.00000 0.00059 0.00059 2.08398 A20 2.07662 0.00005 0.00000 0.00013 0.00011 2.07672 A21 2.09567 0.00002 0.00000 -0.00098 -0.00096 2.09471 A22 2.14225 0.00021 0.00000 0.01948 0.01937 2.16162 A23 1.50248 0.00041 0.00000 0.02552 0.02546 1.52794 A24 1.52103 0.00020 0.00000 0.02369 0.02350 1.54452 A25 2.08775 0.00008 0.00000 0.00115 0.00112 2.08887 A26 2.02764 -0.00012 0.00000 -0.00276 -0.00279 2.02486 A27 2.10005 -0.00011 0.00000 -0.00149 -0.00147 2.09858 A28 2.21507 -0.00012 0.00000 -0.00202 -0.00203 2.21304 A29 2.09662 -0.00014 0.00000 -0.00433 -0.00433 2.09228 A30 1.88805 0.00000 0.00000 0.00011 0.00001 1.88806 A31 2.20675 0.00006 0.00000 0.00287 0.00279 2.20953 A32 1.88128 -0.00006 0.00000 0.00120 0.00113 1.88241 A33 2.08366 0.00007 0.00000 0.00531 0.00525 2.08891 A34 1.86051 0.00000 0.00000 -0.00038 -0.00045 1.86006 A35 2.28945 0.00003 0.00000 -0.00105 -0.00101 2.28844 A36 2.13310 -0.00003 0.00000 0.00138 0.00141 2.13451 A37 1.41573 -0.00009 0.00000 0.02203 0.02203 1.43775 A38 0.83634 0.00042 0.00000 0.01245 0.01279 0.84913 A39 1.86047 -0.00008 0.00000 0.00252 0.00224 1.86271 A40 2.28829 0.00020 0.00000 -0.00118 -0.00137 2.28692 A41 2.13443 -0.00011 0.00000 -0.00136 -0.00099 2.13344 A42 1.92156 0.00019 0.00000 0.00040 0.00039 1.92196 A43 0.53753 -0.00011 0.00000 0.01807 0.01837 0.55590 A44 1.09565 0.00040 0.00000 0.04192 0.04184 1.13750 D1 2.21404 0.00012 0.00000 -0.02157 -0.02153 2.19251 D2 -2.03635 0.00012 0.00000 -0.01789 -0.01782 -2.05417 D3 -0.00107 0.00011 0.00000 -0.01448 -0.01437 -0.01543 D4 -2.03354 0.00001 0.00000 -0.02163 -0.02161 -2.05515 D5 -0.00074 0.00000 0.00000 -0.01795 -0.01790 -0.01865 D6 2.03454 -0.00001 0.00000 -0.01453 -0.01445 2.02009 D7 -0.00081 0.00003 0.00000 -0.01629 -0.01629 -0.01710 D8 2.03199 0.00002 0.00000 -0.01261 -0.01259 2.01941 D9 -2.21591 0.00001 0.00000 -0.00920 -0.00913 -2.22504 D10 -0.76478 -0.00007 0.00000 0.00364 0.00376 -0.76102 D11 -0.55539 0.00006 0.00000 0.01688 0.01723 -0.53816 D12 -2.82073 -0.00012 0.00000 0.00227 0.00230 -2.81842 D13 -2.61134 0.00001 0.00000 0.01551 0.01577 -2.59557 D14 1.45888 -0.00021 0.00000 -0.00007 -0.00006 1.45882 D15 1.66827 -0.00008 0.00000 0.01317 0.01340 1.68167 D16 -0.57544 -0.00003 0.00000 0.01349 0.01342 -0.56201 D17 2.95170 0.00038 0.00000 0.02227 0.02220 2.97391 D18 -2.79574 0.00011 0.00000 0.02045 0.02056 -2.77518 D19 0.73140 0.00053 0.00000 0.02923 0.02934 0.76074 D20 1.48064 0.00009 0.00000 0.01910 0.01915 1.49978 D21 -1.27541 0.00050 0.00000 0.02788 0.02793 -1.24748 D22 0.58006 -0.00007 0.00000 0.00876 0.00885 0.58891 D23 -2.98675 0.00012 0.00000 0.01501 0.01512 -2.97163 D24 -1.47701 -0.00018 0.00000 0.00337 0.00335 -1.47366 D25 1.23936 0.00002 0.00000 0.00962 0.00962 1.24898 D26 2.80308 -0.00025 0.00000 0.00194 0.00171 2.80479 D27 -0.76374 -0.00006 0.00000 0.00818 0.00798 -0.75576 D28 1.80580 0.00026 0.00000 -0.02273 -0.02280 1.78300 D29 -0.41912 0.00022 0.00000 -0.01650 -0.01649 -0.43562 D30 -2.41995 0.00026 0.00000 -0.01774 -0.01781 -2.43776 D31 -0.62132 0.00017 0.00000 0.00480 0.00474 -0.61658 D32 2.77425 0.00009 0.00000 0.00361 0.00360 2.77785 D33 2.96267 -0.00003 0.00000 -0.00235 -0.00241 2.96026 D34 0.07506 -0.00011 0.00000 -0.00354 -0.00356 0.07150 D35 -2.88222 -0.00017 0.00000 -0.00883 -0.00878 -2.89100 D36 0.00986 -0.00012 0.00000 -0.01012 -0.01010 -0.00024 D37 0.00722 -0.00008 0.00000 -0.00760 -0.00760 -0.00038 D38 2.89930 -0.00003 0.00000 -0.00889 -0.00892 2.89037 D39 0.60743 0.00013 0.00000 0.00002 0.00009 0.60752 D40 -2.93587 -0.00030 0.00000 -0.00938 -0.00932 -2.94519 D41 -2.78547 0.00017 0.00000 -0.00105 -0.00101 -2.78648 D42 -0.04558 -0.00026 0.00000 -0.01045 -0.01043 -0.05601 D43 -1.34824 -0.00052 0.00000 0.00318 0.00349 -1.34475 D44 -0.90221 -0.00099 0.00000 0.01800 0.01832 -0.88389 D45 -0.76594 -0.00089 0.00000 -0.00271 -0.00251 -0.76845 D46 -2.89615 -0.00056 0.00000 0.02836 0.02804 -2.86811 D47 0.96458 -0.00007 0.00000 -0.02668 -0.02657 0.93801 D48 -0.04220 0.00063 0.00000 0.01369 0.01369 -0.02851 D49 -2.68346 0.00048 0.00000 -0.00723 -0.00722 -2.69067 D50 2.66564 -0.00002 0.00000 -0.00261 -0.00261 2.66303 D51 0.02438 -0.00016 0.00000 -0.02353 -0.02352 0.00087 D52 2.81112 -0.00063 0.00000 -0.00626 -0.00624 2.80488 D53 -0.34749 -0.00063 0.00000 -0.00958 -0.00958 -0.35708 D54 0.06854 -0.00004 0.00000 0.00815 0.00816 0.07671 D55 -3.09007 -0.00003 0.00000 0.00483 0.00482 -3.08525 D56 -0.82490 -0.00016 0.00000 0.00325 0.00328 -0.82162 D57 -0.10886 0.00033 0.00000 0.03061 0.03061 -0.07824 D58 3.03481 0.00044 0.00000 0.04514 0.04509 3.07990 D59 2.77555 -0.00029 0.00000 -0.01522 -0.01520 2.76035 D60 -2.79159 0.00019 0.00000 0.01214 0.01213 -2.77946 D61 0.35208 0.00030 0.00000 0.02666 0.02661 0.37868 D62 -0.14039 0.00024 0.00000 0.01193 0.01188 -0.12851 D63 3.01634 0.00023 0.00000 0.01491 0.01489 3.03123 D64 1.21791 -0.00003 0.00000 0.01675 0.01652 1.23443 D65 0.15495 -0.00033 0.00000 -0.02575 -0.02572 0.12923 D66 -2.98850 -0.00043 0.00000 -0.03870 -0.03863 -3.02712 D67 1.71119 0.00011 0.00000 -0.03119 -0.03103 1.68016 D68 -1.42805 0.00023 0.00000 -0.01473 -0.01465 -1.44270 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.104688 0.001800 NO RMS Displacement 0.022731 0.001200 NO Predicted change in Energy=-3.131300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236670 -1.425901 0.723334 2 6 0 -2.668752 -0.858002 -0.613218 3 6 0 -2.865299 0.642724 -0.736971 4 6 0 -2.810432 1.423884 0.386988 5 6 0 -3.308522 0.915606 1.590070 6 1 0 -2.644900 1.069831 -1.697476 7 1 0 -1.595837 -1.018270 -0.624297 8 1 0 -3.057920 -1.378000 -1.475616 9 1 0 -3.933376 -2.231813 0.554533 10 1 0 -2.414059 -1.851542 1.288031 11 1 0 -2.612245 2.475118 0.302068 12 1 0 -3.485173 1.583523 2.411268 13 6 0 -3.836157 -0.346805 1.608746 14 1 0 -4.384303 -0.691244 2.465549 15 6 0 -5.613248 0.209528 0.307288 16 1 0 -6.021724 0.786339 1.101502 17 6 0 -5.115487 0.682392 -0.879522 18 1 0 -5.085138 1.697573 -1.194754 19 6 0 -6.073081 -1.182037 0.093762 20 6 0 -5.244489 -0.396016 -1.888349 21 8 0 -5.729895 -1.518080 -1.216687 22 8 0 -6.614610 -1.951772 0.828980 23 8 0 -4.995813 -0.410994 -3.052337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559298 0.000000 3 C 2.559221 1.518593 0.000000 4 C 2.901049 2.495494 1.369856 0.000000 5 C 2.497808 2.899908 2.384540 1.397801 0.000000 6 H 3.526924 2.211951 1.074043 2.120789 3.357401 7 H 2.162084 1.084876 2.093593 2.908962 3.402439 8 H 2.206723 1.079620 2.160098 3.373588 3.836907 9 H 1.078604 2.202333 3.327421 3.827950 3.371798 10 H 1.084777 2.160263 3.244320 3.420148 2.923765 11 H 3.973075 3.456969 2.121629 1.073118 2.139119 12 H 3.459408 3.971789 3.343764 2.139736 1.073166 13 C 1.519140 2.561500 2.724724 2.383306 1.368368 14 H 2.211808 3.528417 3.787212 3.357269 2.122672 15 C 2.914763 3.264507 2.971423 3.055616 2.730538 16 H 3.576806 4.109324 3.655629 3.351028 2.759869 17 C 3.247152 2.903488 2.255047 2.732606 3.068941 18 H 4.105117 3.564838 2.499991 2.784079 3.394567 19 C 2.915658 3.492030 3.782821 4.185891 3.779131 20 C 3.451505 2.910981 2.839929 3.796555 4.191387 21 O 3.160435 3.189118 3.620098 4.444118 4.434384 22 O 3.420260 4.341204 4.820885 5.105113 4.441996 23 O 4.287227 3.400637 3.318182 4.468962 5.114564 6 7 8 9 10 6 H 0.000000 7 H 2.571461 0.000000 8 H 2.492325 1.729692 0.000000 9 H 4.199116 2.885553 2.370005 0.000000 10 H 4.183416 2.240721 2.876899 1.729436 0.000000 11 H 2.444192 3.754331 4.266767 4.895337 4.442003 12 H 4.225130 4.421943 4.905204 4.266748 3.769432 13 C 3.789071 3.233633 3.343995 2.161960 2.095102 14 H 4.843315 4.174882 4.214701 2.495730 2.571906 15 C 3.683788 4.302898 3.496954 2.973759 3.929971 16 H 4.395178 5.081680 4.484421 3.710743 4.473081 17 C 2.631152 3.917311 2.972225 3.456369 4.291482 18 H 2.569348 4.458301 3.694271 4.452711 5.088723 19 C 4.475698 4.537416 3.404783 2.427484 3.906784 20 C 2.990486 3.911226 2.432226 3.325183 4.496586 21 O 4.055322 4.206087 2.688143 2.621853 4.168882 22 O 5.592107 5.307685 4.276729 2.709752 4.226748 23 O 3.091162 4.221847 2.678913 4.177759 5.251612 11 12 13 14 15 11 H 0.000000 12 H 2.450647 0.000000 13 C 3.341949 2.119764 0.000000 14 H 4.224535 2.446620 1.073878 0.000000 15 C 3.760179 3.292916 2.271861 2.641929 0.000000 16 H 3.887881 2.963964 2.513566 2.593265 1.063174 17 C 3.297915 3.781436 2.981176 3.689310 1.371089 18 H 2.993368 3.946681 3.687689 4.426673 2.179291 19 C 5.039401 4.440318 2.827829 2.952664 1.481045 20 C 4.468786 5.049800 3.770344 4.447866 2.307269 21 O 5.288855 5.274540 3.597388 4.006637 2.306672 22 O 5.991153 4.979490 3.302083 3.039993 2.438464 23 O 5.026239 6.009253 4.803605 5.558737 3.471794 16 17 18 19 20 16 H 0.000000 17 C 2.180946 0.000000 18 H 2.642032 1.063431 0.000000 19 C 2.211940 2.310923 3.305822 0.000000 20 C 3.307759 1.482342 2.211240 2.287610 0.000000 21 O 3.281693 2.309384 3.279728 1.395700 1.394911 22 O 2.814788 3.479248 4.444379 1.194274 3.417818 23 O 4.443026 2.435353 2.811521 3.413643 1.190350 21 22 23 21 O 0.000000 22 O 2.270586 0.000000 23 O 2.265862 4.478741 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 0.925340 -0.752444 -1.454101 2 6 0 0.955390 0.806323 -1.426677 3 6 0 1.386528 1.355539 -0.078120 4 6 0 2.305760 0.665563 0.667166 5 6 0 2.289972 -0.731842 0.637883 6 1 0 1.272825 2.414817 0.058150 7 1 0 1.701186 1.146463 -2.137345 8 1 0 0.018853 1.238215 -1.745969 9 1 0 -0.032829 -1.131068 -1.773390 10 1 0 1.645019 -1.092914 -2.190908 11 1 0 2.865195 1.169336 1.431907 12 1 0 2.837535 -1.280605 1.379988 13 6 0 1.356608 -1.368445 -0.134125 14 1 0 1.205101 -2.427097 -0.036580 15 6 0 -0.392713 -0.686072 1.144778 16 1 0 -0.074219 -1.325731 1.932012 17 6 0 -0.384436 0.684991 1.146334 18 1 0 -0.080007 1.316257 1.946154 19 6 0 -1.441761 -1.140716 0.203348 20 6 0 -1.431608 1.146871 0.204297 21 8 0 -1.956943 0.006120 -0.402733 22 8 0 -1.828710 -2.236555 -0.071783 23 8 0 -1.810990 2.242149 -0.066574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019135 0.9013322 0.6870396 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3503355863 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.010521 -0.001453 0.014971 Ang= -2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603511986 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0019 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 0.000441546 -0.000210893 0.000096401 2 6 0.000362026 0.000275983 -0.000475976 3 6 0.001533765 0.000498960 0.000009175 4 6 -0.000267270 0.000321794 -0.000799487 5 6 -0.000404287 0.000425299 0.000449160 6 1 -0.000056405 -0.000189025 -0.000083833 7 1 -0.000016859 0.000004531 0.000003589 8 1 -0.000631993 -0.000198242 0.000873858 9 1 -0.000309182 0.000123000 -0.000467313 10 1 -0.000159897 -0.000042839 0.000280280 11 1 0.000058910 0.000032893 0.000044412 12 1 0.000094927 0.000116843 -0.000042380 13 6 -0.000067533 -0.001022744 -0.000258459 14 1 0.000320258 -0.000005654 0.000224763 15 6 -0.000468002 -0.001058418 0.001405156 16 1 -0.000292056 0.000024443 -0.000291156 17 6 -0.000679221 0.000250411 -0.000528774 18 1 0.000207514 -0.000019876 0.000080829 19 6 -0.002142341 -0.003080391 0.003417690 20 6 0.000078478 0.000409411 0.000658858 21 8 -0.000984363 -0.000150492 0.000451609 22 8 0.002794815 0.003636917 -0.003737102 23 8 0.000587169 -0.000141912 -0.001311300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737102 RMS 0.001053761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005911975 RMS 0.000631551 Search for a saddle point. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 45 46 47 48 49 50 51 52 53 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28527 -0.00052 0.00287 0.00795 0.01275 Eigenvalues --- 0.01383 0.01814 0.02130 0.02456 0.02940 Eigenvalues --- 0.03158 0.03764 0.03968 0.04434 0.04642 Eigenvalues --- 0.05007 0.05327 0.05474 0.06102 0.07188 Eigenvalues --- 0.07361 0.07979 0.09355 0.10020 0.10431 Eigenvalues --- 0.11000 0.11602 0.12065 0.12435 0.12525 Eigenvalues --- 0.14272 0.16010 0.17691 0.18675 0.20610 Eigenvalues --- 0.21081 0.22765 0.23179 0.24650 0.25908 Eigenvalues --- 0.27691 0.29039 0.31906 0.34008 0.35279 Eigenvalues --- 0.35579 0.37859 0.39603 0.40199 0.40595 Eigenvalues --- 0.40634 0.40687 0.40745 0.40872 0.41053 Eigenvalues --- 0.42248 0.44656 0.47489 0.55063 0.63529 Eigenvalues --- 0.75510 0.84070 0.95303 Eigenvectors required to have negative eigenvalues: D45 D59 R19 D64 R15 1 0.30990 0.24409 0.21393 -0.19974 -0.19897 R8 D31 A44 R10 R13 1 0.19623 -0.18177 -0.18093 -0.18079 0.17950 RFO step: Lambda0=1.260905658D-05 Lambda=-5.51873581D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.03575513 RMS(Int)= 0.00101529 Iteration 2 RMS(Cart)= 0.00132344 RMS(Int)= 0.00038316 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00038316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94665 0.00027 0.00000 -0.00042 0.00030 2.94695 R2 2.03827 0.00049 0.00000 0.00059 0.00065 2.03892 R3 2.04993 0.00004 0.00000 0.00014 0.00014 2.05007 R4 2.87076 -0.00027 0.00000 -0.00053 -0.00039 2.87037 R5 2.86972 0.00007 0.00000 0.00078 0.00073 2.87045 R6 2.05012 -0.00002 0.00000 -0.00044 -0.00044 2.04968 R7 2.04019 0.00006 0.00000 -0.00047 -0.00003 2.04015 R8 2.58865 -0.00016 0.00000 -0.00008 -0.00020 2.58845 R9 2.02965 -0.00001 0.00000 0.00015 0.00015 2.02980 R10 2.64146 0.00085 0.00000 -0.00214 -0.00224 2.63922 R11 2.02790 0.00004 0.00000 0.00007 0.00007 2.02797 R12 2.02799 0.00002 0.00000 -0.00005 -0.00005 2.02794 R13 2.58584 0.00094 0.00000 -0.00077 -0.00075 2.58509 R14 5.06241 0.00046 0.00000 0.00560 0.00685 5.06926 R15 6.28368 -0.00007 0.00000 0.19394 0.19382 6.47750 R16 7.89482 -0.00016 0.00000 0.21050 0.20947 8.10429 R17 2.02934 0.00002 0.00000 0.00000 0.00000 2.02933 R18 2.00911 -0.00009 0.00000 0.00057 0.00057 2.00968 R19 2.59098 0.00125 0.00000 -0.00108 -0.00107 2.58991 R20 2.79877 -0.00073 0.00000 0.00435 0.00437 2.80314 R21 2.00959 -0.00004 0.00000 -0.00018 -0.00018 2.00942 R22 2.80122 0.00028 0.00000 -0.00139 -0.00140 2.79983 R23 2.63749 -0.00042 0.00000 0.00061 0.00062 2.63811 R24 2.25685 -0.00591 0.00000 0.00133 0.00133 2.25818 R25 2.63600 0.00050 0.00000 -0.00028 -0.00030 2.63570 R26 2.24944 0.00137 0.00000 -0.00067 -0.00067 2.24877 A1 1.95329 -0.00016 0.00000 -0.00329 -0.00281 1.95048 A2 1.88906 0.00006 0.00000 0.00247 0.00304 1.89210 A3 1.96557 -0.00021 0.00000 0.00182 0.00095 1.96652 A4 1.85263 -0.00014 0.00000 0.00212 0.00162 1.85425 A5 1.94664 0.00045 0.00000 -0.00349 -0.00320 1.94344 A6 1.84893 0.00001 0.00000 0.00087 0.00092 1.84985 A7 1.96344 0.00056 0.00000 -0.00110 -0.00136 1.96207 A8 1.89141 -0.00006 0.00000 0.00638 0.00630 1.89771 A9 1.95842 -0.00037 0.00000 -0.00995 -0.00909 1.94933 A10 1.84747 -0.00035 0.00000 0.00516 0.00526 1.85273 A11 1.94360 -0.00001 0.00000 -0.00108 -0.00204 1.94157 A12 1.85166 0.00020 0.00000 0.00207 0.00234 1.85399 A13 2.08460 -0.00004 0.00000 0.00712 0.00704 2.09164 A14 2.02562 -0.00010 0.00000 0.00081 0.00085 2.02647 A15 2.09298 0.00024 0.00000 -0.00303 -0.00307 2.08991 A16 2.07666 -0.00014 0.00000 0.00204 0.00191 2.07857 A17 2.09565 0.00009 0.00000 -0.00121 -0.00117 2.09449 A18 2.08304 0.00008 0.00000 -0.00034 -0.00025 2.08279 A19 2.08398 -0.00016 0.00000 0.00080 0.00079 2.08477 A20 2.07672 0.00009 0.00000 -0.00076 -0.00075 2.07598 A21 2.09471 0.00012 0.00000 0.00088 0.00089 2.09560 A22 2.16162 0.00036 0.00000 0.01124 0.00965 2.17127 A23 1.52794 0.00063 0.00000 -0.03673 -0.03699 1.49094 A24 1.54452 0.00031 0.00000 -0.04318 -0.04327 1.50126 A25 2.08887 0.00001 0.00000 -0.00489 -0.00479 2.08408 A26 2.02486 0.00003 0.00000 0.00083 0.00072 2.02558 A27 2.09858 -0.00003 0.00000 -0.00136 -0.00148 2.09710 A28 2.21304 0.00001 0.00000 -0.00210 -0.00213 2.21091 A29 2.09228 0.00002 0.00000 -0.00177 -0.00179 2.09050 A30 1.88806 -0.00010 0.00000 -0.00308 -0.00316 1.88490 A31 2.20953 -0.00002 0.00000 -0.00108 -0.00102 2.20851 A32 1.88241 -0.00006 0.00000 0.00347 0.00341 1.88582 A33 2.08891 0.00008 0.00000 0.00088 0.00087 2.08978 A34 1.86006 0.00025 0.00000 0.00185 0.00181 1.86187 A35 2.28844 0.00009 0.00000 -0.00109 -0.00107 2.28737 A36 2.13451 -0.00034 0.00000 -0.00078 -0.00076 2.13375 A37 1.43775 -0.00010 0.00000 -0.02733 -0.02683 1.41092 A38 0.84913 0.00071 0.00000 0.00862 0.00862 0.85775 A39 1.86271 -0.00046 0.00000 0.00020 0.00025 1.86296 A40 2.28692 0.00064 0.00000 0.00166 0.00191 2.28882 A41 2.13344 -0.00018 0.00000 -0.00203 -0.00239 2.13105 A42 1.92196 0.00042 0.00000 0.00041 0.00026 1.92222 A43 0.55590 -0.00004 0.00000 -0.04098 -0.04093 0.51497 A44 1.13750 0.00079 0.00000 -0.02895 -0.02967 1.10782 D1 2.19251 0.00042 0.00000 0.04641 0.04662 2.23914 D2 -2.05417 0.00027 0.00000 0.05613 0.05629 -1.99788 D3 -0.01543 0.00027 0.00000 0.05691 0.05779 0.04236 D4 -2.05515 0.00019 0.00000 0.04865 0.04886 -2.00629 D5 -0.01865 0.00004 0.00000 0.05837 0.05853 0.03988 D6 2.02009 0.00004 0.00000 0.05914 0.06003 2.08012 D7 -0.01710 0.00011 0.00000 0.05234 0.05247 0.03538 D8 2.01941 -0.00003 0.00000 0.06206 0.06214 2.08155 D9 -2.22504 -0.00003 0.00000 0.06283 0.06365 -2.16140 D10 -0.76102 -0.00040 0.00000 0.00241 0.00345 -0.75757 D11 -0.53816 -0.00008 0.00000 -0.00585 -0.00436 -0.54252 D12 -2.81842 -0.00030 0.00000 -0.00008 0.00032 -2.81810 D13 -2.59557 0.00002 0.00000 -0.00834 -0.00749 -2.60305 D14 1.45882 -0.00045 0.00000 -0.00058 -0.00008 1.45874 D15 1.68167 -0.00013 0.00000 -0.00884 -0.00788 1.67379 D16 -0.56201 0.00021 0.00000 -0.03665 -0.03674 -0.59875 D17 2.97391 0.00018 0.00000 -0.02201 -0.02205 2.95186 D18 -2.77518 0.00023 0.00000 -0.03083 -0.03111 -2.80629 D19 0.76074 0.00020 0.00000 -0.01619 -0.01642 0.74432 D20 1.49978 0.00017 0.00000 -0.03211 -0.03195 1.46783 D21 -1.24748 0.00014 0.00000 -0.01747 -0.01726 -1.26474 D22 0.58891 -0.00022 0.00000 -0.04263 -0.04276 0.54615 D23 -2.97163 0.00009 0.00000 -0.03132 -0.03140 -3.00303 D24 -1.47366 -0.00023 0.00000 -0.05297 -0.05295 -1.52661 D25 1.24898 0.00008 0.00000 -0.04166 -0.04158 1.20740 D26 2.80479 -0.00026 0.00000 -0.05779 -0.05766 2.74712 D27 -0.75576 0.00004 0.00000 -0.04647 -0.04630 -0.80206 D28 1.78300 -0.00004 0.00000 0.08141 0.08129 1.86429 D29 -0.43562 -0.00049 0.00000 0.09171 0.09190 -0.34371 D30 -2.43776 -0.00018 0.00000 0.08498 0.08538 -2.35238 D31 -0.61658 0.00037 0.00000 0.00854 0.00866 -0.60792 D32 2.77785 0.00020 0.00000 0.00638 0.00648 2.78433 D33 2.96026 0.00014 0.00000 -0.00427 -0.00418 2.95608 D34 0.07150 -0.00003 0.00000 -0.00643 -0.00636 0.06514 D35 -2.89100 -0.00015 0.00000 0.00632 0.00635 -2.88465 D36 -0.00024 0.00007 0.00000 0.01053 0.01063 0.01038 D37 -0.00038 0.00002 0.00000 0.00833 0.00838 0.00800 D38 2.89037 0.00024 0.00000 0.01254 0.01265 2.90303 D39 0.60752 -0.00022 0.00000 0.00253 0.00253 0.61005 D40 -2.94519 -0.00017 0.00000 -0.01229 -0.01232 -2.95751 D41 -2.78648 -0.00004 0.00000 0.00675 0.00681 -2.77967 D42 -0.05601 0.00000 0.00000 -0.00806 -0.00804 -0.06405 D43 -1.34475 -0.00057 0.00000 -0.06499 -0.06460 -1.40935 D44 -0.88389 -0.00120 0.00000 -0.09693 -0.09718 -0.98107 D45 -0.76845 -0.00174 0.00000 -0.01455 -0.01500 -0.78345 D46 -2.86811 -0.00068 0.00000 -0.03908 -0.03905 -2.90716 D47 0.93801 -0.00021 0.00000 0.03808 0.03833 0.97634 D48 -0.02851 0.00015 0.00000 0.03565 0.03567 0.00716 D49 -2.69067 0.00012 0.00000 0.02805 0.02804 -2.66263 D50 2.66303 -0.00003 0.00000 0.01879 0.01887 2.68190 D51 0.00087 -0.00006 0.00000 0.01119 0.01124 0.01211 D52 2.80488 -0.00030 0.00000 -0.03631 -0.03634 2.76855 D53 -0.35708 -0.00014 0.00000 -0.03737 -0.03733 -0.39440 D54 0.07671 -0.00014 0.00000 -0.02076 -0.02083 0.05587 D55 -3.08525 0.00003 0.00000 -0.02182 -0.02182 -3.10708 D56 -0.82162 -0.00073 0.00000 0.00844 0.00854 -0.81308 D57 -0.07824 0.00029 0.00000 0.00230 0.00228 -0.07596 D58 3.07990 0.00019 0.00000 0.01417 0.01440 3.09430 D59 2.76035 -0.00073 0.00000 0.00217 0.00220 2.76255 D60 -2.77946 0.00029 0.00000 -0.00397 -0.00406 -2.78352 D61 0.37868 0.00019 0.00000 0.00789 0.00806 0.38675 D62 -0.12851 0.00028 0.00000 0.02246 0.02255 -0.10596 D63 3.03123 0.00012 0.00000 0.02340 0.02344 3.05467 D64 1.23443 0.00057 0.00000 -0.05163 -0.05094 1.18349 D65 0.12923 -0.00036 0.00000 -0.01595 -0.01600 0.11323 D66 -3.02712 -0.00027 0.00000 -0.02649 -0.02673 -3.05385 D67 1.68016 0.00033 0.00000 0.02216 0.02168 1.70184 D68 -1.44270 0.00023 0.00000 0.03557 0.03535 -1.40734 Item Value Threshold Converged? Maximum Force 0.005912 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.147807 0.001800 NO RMS Displacement 0.036135 0.001200 NO Predicted change in Energy=-1.529117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224334 -1.420486 0.756721 2 6 0 -2.692735 -0.878382 -0.605420 3 6 0 -2.864168 0.625130 -0.737162 4 6 0 -2.805731 1.418136 0.378161 5 6 0 -3.309921 0.929981 1.585650 6 1 0 -2.641020 1.043676 -1.700887 7 1 0 -1.626101 -1.066657 -0.662833 8 1 0 -3.136137 -1.397425 -1.441800 9 1 0 -3.907444 -2.244388 0.620044 10 1 0 -2.384637 -1.812889 1.320487 11 1 0 -2.596635 2.466238 0.281082 12 1 0 -3.488084 1.610068 2.396433 13 6 0 -3.836659 -0.332012 1.621269 14 1 0 -4.379718 -0.665706 2.485531 15 6 0 -5.612269 0.191770 0.306422 16 1 0 -6.040872 0.748081 1.105043 17 6 0 -5.120240 0.694517 -0.869795 18 1 0 -5.088324 1.717931 -1.156662 19 6 0 -6.054087 -1.202591 0.059635 20 6 0 -5.247843 -0.355769 -1.906987 21 8 0 -5.730460 -1.496695 -1.266132 22 8 0 -6.569030 -2.002398 0.782898 23 8 0 -4.990682 -0.344089 -3.068805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559457 0.000000 3 C 2.558506 1.518978 0.000000 4 C 2.894186 2.500838 1.369750 0.000000 5 C 2.493822 2.907213 2.384761 1.396615 0.000000 6 H 3.528767 2.212923 1.074125 2.118913 3.355843 7 H 2.166721 1.084644 2.097732 2.940985 3.446374 8 H 2.200410 1.079602 2.158984 3.368799 3.822627 9 H 1.078950 2.200740 3.341342 3.832278 3.371357 10 H 1.084852 2.162718 3.226113 3.391875 2.906854 11 H 3.965711 3.461445 2.120866 1.073156 2.137934 12 H 3.455789 3.979458 3.343469 2.139127 1.073139 13 C 1.518934 2.562271 2.724712 2.381417 1.367973 14 H 2.212100 3.527765 3.787993 3.355717 2.121431 15 C 2.916226 3.240426 2.971351 3.063621 2.735359 16 H 3.571680 4.096473 3.674273 3.382819 2.778879 17 C 3.273110 2.904597 2.261032 2.727263 3.059724 18 H 4.121304 3.575409 2.513376 2.766909 3.362121 19 C 2.922483 3.441817 3.761786 4.185867 3.795661 20 C 3.510491 2.914752 2.830646 3.785834 4.196094 21 O 3.221554 3.169642 3.605216 4.444545 4.458748 22 O 3.395040 4.268080 4.789623 5.101596 4.457023 23 O 4.348938 3.410908 3.301213 4.445336 5.110006 6 7 8 9 10 6 H 0.000000 7 H 2.561469 0.000000 8 H 2.504245 1.731013 0.000000 9 H 4.219232 2.870079 2.358700 0.000000 10 H 4.165861 2.250733 2.892679 1.730824 0.000000 11 H 2.440052 3.783419 4.264654 4.901338 4.408654 12 H 4.222126 4.471124 4.888856 4.264768 3.753916 13 C 3.789300 3.262422 3.317865 2.159778 2.095670 14 H 4.844704 4.201829 4.183997 2.489040 2.579477 15 C 3.685561 4.290994 3.422433 2.989925 3.932505 16 H 4.418101 5.090076 4.418947 3.706967 4.469120 17 C 2.638021 3.918364 2.939400 3.511076 4.309053 18 H 2.596170 4.470435 3.687516 4.500125 5.090469 19 C 4.449066 4.488597 3.287355 2.451015 3.927732 20 C 2.965881 3.894907 2.400156 3.427745 4.553870 21 O 4.023325 4.170692 2.602159 2.727654 4.240886 22 O 5.556710 5.234339 4.135218 2.677521 4.223039 23 O 3.052540 4.198954 2.682536 4.288607 5.311754 11 12 13 14 15 11 H 0.000000 12 H 2.449983 0.000000 13 C 3.341252 2.119920 0.000000 14 H 4.224696 2.445832 1.073877 0.000000 15 C 3.777287 3.300284 2.270674 2.646311 0.000000 16 H 3.936210 2.987882 2.508315 2.581467 1.063475 17 C 3.291214 3.764360 2.984417 3.695510 1.370523 18 H 2.972471 3.898318 3.672306 4.410149 2.178141 19 C 5.046120 4.467220 2.848437 2.996119 1.483358 20 C 4.447501 5.047839 3.800078 4.488197 2.309065 21 O 5.283897 5.300435 3.644181 4.073085 2.310370 22 O 6.000038 5.014542 3.310424 3.078765 2.440655 23 O 4.985092 5.995444 4.829980 5.597085 3.473568 16 17 18 19 20 16 H 0.000000 17 C 2.179546 0.000000 18 H 2.638800 1.063337 0.000000 19 C 2.213182 2.309748 3.307798 0.000000 20 C 3.304497 1.481604 2.211032 2.287956 0.000000 21 O 3.279916 2.308867 3.279961 1.396027 1.394750 22 O 2.819195 3.479043 4.449183 1.194975 3.419416 23 O 4.440354 2.435392 2.813850 3.413941 1.189996 21 22 23 21 O 0.000000 22 O 2.271004 0.000000 23 O 2.263935 4.480713 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 0.977795 -0.799529 -1.427548 2 6 0 0.905939 0.758035 -1.454670 3 6 0 1.335178 1.380769 -0.137380 4 6 0 2.279734 0.758355 0.635038 5 6 0 2.315505 -0.637341 0.670874 6 1 0 1.183918 2.440065 -0.043807 7 1 0 1.600038 1.125757 -2.202641 8 1 0 -0.071288 1.107225 -1.752384 9 1 0 0.051578 -1.248272 -1.751407 10 1 0 1.734232 -1.119986 -2.136077 11 1 0 2.823292 1.317324 1.372441 12 1 0 2.879395 -1.131116 1.438887 13 6 0 1.412735 -1.342174 -0.077168 14 1 0 1.307920 -2.401910 0.061337 15 6 0 -0.376910 -0.677173 1.152021 16 1 0 -0.058999 -1.299631 1.953555 17 6 0 -0.399748 0.693100 1.139101 18 1 0 -0.096766 1.338773 1.927767 19 6 0 -1.415421 -1.161755 0.210201 20 6 0 -1.463358 1.125686 0.202751 21 8 0 -1.972896 -0.030373 -0.388203 22 8 0 -1.765171 -2.269414 -0.070392 23 8 0 -1.859686 2.210279 -0.084779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018301 0.9002924 0.6863394 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0842063101 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.011883 -0.000147 -0.013092 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603504375 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0019 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 0.000266045 -0.000187519 -0.000367004 2 6 -0.001314721 0.000201444 -0.000739020 3 6 0.001519695 0.001027065 0.000141649 4 6 0.000617142 0.000609935 -0.001448848 5 6 -0.000825691 0.000043995 0.001284251 6 1 -0.000165987 -0.000518608 -0.000234825 7 1 -0.000043792 0.000032587 0.000405650 8 1 0.000715272 -0.000187371 0.000709256 9 1 -0.000407728 0.000001053 -0.000257300 10 1 -0.000128817 0.000058484 0.000270090 11 1 -0.000076607 0.000039405 -0.000107700 12 1 0.000114444 0.000172204 -0.000060743 13 6 0.000568367 -0.001234887 0.000361225 14 1 -0.000021742 -0.000031158 -0.000020604 15 6 -0.001573098 -0.001581648 0.000986033 16 1 0.000374315 -0.000212584 0.000086498 17 6 -0.000727642 0.000480920 -0.001014754 18 1 0.000242621 -0.000033267 -0.000074141 19 6 -0.002400461 -0.003850336 0.003994887 20 6 0.000881795 -0.000273424 0.001175573 21 8 -0.000606856 -0.000019131 0.001801818 22 8 0.003000603 0.004822537 -0.004605587 23 8 -0.000007159 0.000640304 -0.002286402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822537 RMS 0.001343628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007308341 RMS 0.000754632 Search for a saddle point. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.28589 0.00020 0.00386 0.00825 0.01230 Eigenvalues --- 0.01306 0.01667 0.02148 0.02463 0.02973 Eigenvalues --- 0.03189 0.03808 0.03999 0.04431 0.04595 Eigenvalues --- 0.04996 0.05340 0.05453 0.06089 0.07178 Eigenvalues --- 0.07329 0.07940 0.09375 0.10079 0.10365 Eigenvalues --- 0.11020 0.11443 0.12108 0.12401 0.12533 Eigenvalues --- 0.14173 0.15937 0.17668 0.18574 0.20523 Eigenvalues --- 0.21037 0.22681 0.23155 0.24612 0.25880 Eigenvalues --- 0.27567 0.28963 0.31775 0.33971 0.35272 Eigenvalues --- 0.35596 0.37791 0.39598 0.40195 0.40594 Eigenvalues --- 0.40631 0.40685 0.40745 0.40871 0.41048 Eigenvalues --- 0.42103 0.44607 0.47483 0.54889 0.63545 Eigenvalues --- 0.75482 0.83074 0.97027 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 D64 1 -0.31083 -0.23986 -0.21462 0.20608 0.20139 R8 R13 R10 D31 A44 1 -0.19532 -0.18177 0.18073 0.17990 0.17895 RFO step: Lambda0=1.014113164D-05 Lambda=-1.77404345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986054 RMS(Int)= 0.00012410 Iteration 2 RMS(Cart)= 0.00011661 RMS(Int)= 0.00005716 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94695 0.00027 0.00000 -0.00138 -0.00123 2.94571 R2 2.03892 0.00041 0.00000 0.00096 0.00088 2.03980 R3 2.05007 0.00002 0.00000 -0.00002 -0.00002 2.05006 R4 2.87037 -0.00028 0.00000 -0.00081 -0.00080 2.86957 R5 2.87045 0.00013 0.00000 0.00047 0.00047 2.87093 R6 2.04968 -0.00007 0.00000 0.00022 0.00022 2.04990 R7 2.04015 -0.00020 0.00000 -0.00160 -0.00142 2.03873 R8 2.58845 -0.00019 0.00000 0.00087 0.00087 2.58932 R9 2.02980 -0.00003 0.00000 -0.00022 -0.00022 2.02958 R10 2.63922 0.00185 0.00000 0.00236 0.00234 2.64156 R11 2.02797 0.00003 0.00000 -0.00003 -0.00003 2.02794 R12 2.02794 0.00004 0.00000 0.00002 0.00002 2.02796 R13 2.58509 0.00101 0.00000 0.00373 0.00371 2.58881 R14 5.06926 0.00068 0.00000 0.04710 0.04726 5.11652 R15 6.47750 -0.00057 0.00000 -0.05150 -0.05152 6.42598 R16 8.10429 0.00025 0.00000 -0.03871 -0.03886 8.06543 R17 2.02933 0.00000 0.00000 0.00013 0.00013 2.02946 R18 2.00968 -0.00020 0.00000 -0.00050 -0.00050 2.00918 R19 2.58991 0.00161 0.00000 0.00528 0.00528 2.59519 R20 2.80314 -0.00128 0.00000 -0.00443 -0.00443 2.79871 R21 2.00942 0.00000 0.00000 0.00004 0.00004 2.00946 R22 2.79983 -0.00008 0.00000 -0.00001 -0.00001 2.79981 R23 2.63811 -0.00087 0.00000 -0.00074 -0.00074 2.63737 R24 2.25818 -0.00731 0.00000 -0.00764 -0.00764 2.25053 R25 2.63570 0.00078 0.00000 0.00137 0.00138 2.63707 R26 2.24877 0.00182 0.00000 0.00257 0.00255 2.25131 A1 1.95048 -0.00008 0.00000 0.00026 0.00036 1.95084 A2 1.89210 0.00008 0.00000 0.00156 0.00157 1.89367 A3 1.96652 -0.00010 0.00000 -0.00188 -0.00195 1.96457 A4 1.85425 -0.00011 0.00000 0.00065 0.00060 1.85485 A5 1.94344 0.00032 0.00000 0.00025 0.00022 1.94366 A6 1.84985 -0.00012 0.00000 -0.00068 -0.00065 1.84920 A7 1.96207 0.00069 0.00000 0.00354 0.00344 1.96551 A8 1.89771 -0.00028 0.00000 -0.00438 -0.00443 1.89328 A9 1.94933 -0.00017 0.00000 -0.00114 -0.00088 1.94845 A10 1.85273 -0.00042 0.00000 -0.00342 -0.00336 1.84937 A11 1.94157 0.00001 0.00000 0.00473 0.00458 1.94614 A12 1.85399 0.00012 0.00000 0.00005 0.00000 1.85399 A13 2.09164 -0.00009 0.00000 -0.00356 -0.00356 2.08808 A14 2.02647 -0.00036 0.00000 -0.00373 -0.00371 2.02276 A15 2.08991 0.00052 0.00000 0.00617 0.00614 2.09605 A16 2.07857 -0.00023 0.00000 -0.00196 -0.00194 2.07663 A17 2.09449 -0.00001 0.00000 0.00067 0.00066 2.09515 A18 2.08279 0.00026 0.00000 0.00115 0.00116 2.08395 A19 2.08477 -0.00019 0.00000 -0.00174 -0.00173 2.08304 A20 2.07598 0.00002 0.00000 0.00076 0.00076 2.07674 A21 2.09560 0.00021 0.00000 0.00080 0.00080 2.09640 A22 2.17127 0.00018 0.00000 -0.01796 -0.01808 2.15319 A23 1.49094 0.00044 0.00000 0.01329 0.01323 1.50418 A24 1.50126 0.00017 0.00000 0.01392 0.01390 1.51515 A25 2.08408 -0.00002 0.00000 0.00257 0.00255 2.08664 A26 2.02558 0.00002 0.00000 -0.00077 -0.00075 2.02482 A27 2.09710 0.00007 0.00000 -0.00136 -0.00136 2.09573 A28 2.21091 0.00011 0.00000 -0.00037 -0.00036 2.21054 A29 2.09050 -0.00004 0.00000 -0.00019 -0.00019 2.09031 A30 1.88490 -0.00002 0.00000 -0.00003 -0.00004 1.88487 A31 2.20851 0.00012 0.00000 0.00007 0.00007 2.20859 A32 1.88582 -0.00011 0.00000 -0.00046 -0.00047 1.88535 A33 2.08978 0.00004 0.00000 -0.00120 -0.00121 2.08857 A34 1.86187 0.00022 0.00000 0.00023 0.00022 1.86209 A35 2.28737 0.00010 0.00000 0.00112 0.00112 2.28849 A36 2.13375 -0.00032 0.00000 -0.00132 -0.00131 2.13243 A37 1.41092 0.00004 0.00000 0.00199 0.00204 1.41296 A38 0.85775 0.00021 0.00000 -0.00396 -0.00400 0.85375 A39 1.86296 -0.00068 0.00000 -0.00185 -0.00185 1.86111 A40 2.28882 0.00026 0.00000 -0.00173 -0.00169 2.28713 A41 2.13105 0.00042 0.00000 0.00379 0.00373 2.13478 A42 1.92222 0.00061 0.00000 0.00131 0.00130 1.92352 A43 0.51497 -0.00001 0.00000 0.01073 0.01073 0.52569 A44 1.10782 0.00041 0.00000 0.00160 0.00160 1.10942 D1 2.23914 0.00044 0.00000 -0.02273 -0.02271 2.21642 D2 -1.99788 0.00015 0.00000 -0.02764 -0.02765 -2.02553 D3 0.04236 0.00002 0.00000 -0.03095 -0.03088 0.01148 D4 -2.00629 0.00031 0.00000 -0.02082 -0.02080 -2.02709 D5 0.03988 0.00002 0.00000 -0.02574 -0.02574 0.01414 D6 2.08012 -0.00010 0.00000 -0.02904 -0.02898 2.05114 D7 0.03538 0.00015 0.00000 -0.02176 -0.02174 0.01364 D8 2.08155 -0.00013 0.00000 -0.02668 -0.02668 2.05487 D9 -2.16140 -0.00026 0.00000 -0.02999 -0.02991 -2.19131 D10 -0.75757 -0.00026 0.00000 -0.00005 -0.00002 -0.75759 D11 -0.54252 0.00000 0.00000 -0.00027 -0.00022 -0.54274 D12 -2.81810 -0.00025 0.00000 -0.00247 -0.00247 -2.82058 D13 -2.60305 0.00001 0.00000 -0.00269 -0.00267 -2.60572 D14 1.45874 -0.00021 0.00000 -0.00216 -0.00216 1.45658 D15 1.67379 0.00005 0.00000 -0.00238 -0.00236 1.67143 D16 -0.59875 0.00021 0.00000 0.01538 0.01538 -0.58337 D17 2.95186 0.00001 0.00000 0.01463 0.01463 2.96649 D18 -2.80629 0.00014 0.00000 0.01633 0.01627 -2.79002 D19 0.74432 -0.00006 0.00000 0.01558 0.01552 0.75984 D20 1.46783 0.00018 0.00000 0.01582 0.01581 1.48365 D21 -1.26474 -0.00003 0.00000 0.01506 0.01506 -1.24968 D22 0.54615 -0.00021 0.00000 0.01774 0.01768 0.56383 D23 -3.00303 0.00008 0.00000 0.01633 0.01627 -2.98676 D24 -1.52661 0.00001 0.00000 0.02326 0.02328 -1.50333 D25 1.20740 0.00030 0.00000 0.02184 0.02187 1.22927 D26 2.74712 0.00010 0.00000 0.02275 0.02289 2.77001 D27 -0.80206 0.00040 0.00000 0.02133 0.02148 -0.78057 D28 1.86429 0.00000 0.00000 -0.01863 -0.01859 1.84571 D29 -0.34371 -0.00079 0.00000 -0.02615 -0.02608 -0.36979 D30 -2.35238 -0.00036 0.00000 -0.02451 -0.02440 -2.37678 D31 -0.60792 0.00038 0.00000 -0.00250 -0.00243 -0.61035 D32 2.78433 0.00026 0.00000 -0.00208 -0.00205 2.78227 D33 2.95608 0.00029 0.00000 0.00137 0.00145 2.95753 D34 0.06514 0.00017 0.00000 0.00180 0.00183 0.06697 D35 -2.88465 -0.00010 0.00000 -0.00385 -0.00388 -2.88852 D36 0.01038 0.00014 0.00000 -0.00453 -0.00452 0.00586 D37 0.00800 -0.00002 0.00000 -0.00433 -0.00432 0.00367 D38 2.90303 0.00023 0.00000 -0.00502 -0.00497 2.89806 D39 0.61005 -0.00032 0.00000 -0.00059 -0.00064 0.60941 D40 -2.95751 -0.00012 0.00000 0.00039 0.00034 -2.95718 D41 -2.77967 -0.00013 0.00000 -0.00164 -0.00165 -2.78133 D42 -0.06405 0.00007 0.00000 -0.00067 -0.00068 -0.06472 D43 -1.40935 -0.00037 0.00000 0.02331 0.02311 -1.38623 D44 -0.98107 -0.00101 0.00000 0.02351 0.02342 -0.95765 D45 -0.78345 -0.00145 0.00000 0.00024 0.00022 -0.78323 D46 -2.90716 -0.00023 0.00000 0.00238 0.00240 -2.90476 D47 0.97634 -0.00027 0.00000 -0.00630 -0.00639 0.96995 D48 0.00716 -0.00010 0.00000 -0.00736 -0.00736 -0.00020 D49 -2.66263 -0.00021 0.00000 -0.00345 -0.00345 -2.66609 D50 2.68190 0.00001 0.00000 -0.00872 -0.00872 2.67318 D51 0.01211 -0.00010 0.00000 -0.00482 -0.00481 0.00729 D52 2.76855 0.00011 0.00000 0.00677 0.00677 2.77532 D53 -0.39440 0.00023 0.00000 0.00841 0.00841 -0.38599 D54 0.05587 -0.00004 0.00000 0.00809 0.00808 0.06395 D55 -3.10708 0.00008 0.00000 0.00972 0.00972 -3.09736 D56 -0.81308 -0.00040 0.00000 0.00240 0.00242 -0.81066 D57 -0.07596 0.00027 0.00000 -0.00001 -0.00001 -0.07597 D58 3.09430 0.00005 0.00000 -0.00894 -0.00893 3.08538 D59 2.76255 -0.00053 0.00000 0.00561 0.00562 2.76817 D60 -2.78352 0.00014 0.00000 0.00319 0.00318 -2.78033 D61 0.38675 -0.00008 0.00000 -0.00574 -0.00573 0.38102 D62 -0.10596 0.00016 0.00000 -0.00837 -0.00837 -0.11433 D63 3.05467 0.00004 0.00000 -0.00986 -0.00986 3.04481 D64 1.18349 0.00076 0.00000 0.00737 0.00741 1.19090 D65 0.11323 -0.00026 0.00000 0.00539 0.00538 0.11861 D66 -3.05385 -0.00007 0.00000 0.01323 0.01323 -3.04062 D67 1.70184 0.00039 0.00000 0.00115 0.00111 1.70295 D68 -1.40734 0.00017 0.00000 -0.00885 -0.00890 -1.41624 Item Value Threshold Converged? Maximum Force 0.007308 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.055724 0.001800 NO RMS Displacement 0.009868 0.001200 NO Predicted change in Energy=-8.574295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230380 -1.422575 0.750030 2 6 0 -2.685189 -0.874244 -0.603473 3 6 0 -2.865690 0.627996 -0.740416 4 6 0 -2.807279 1.421936 0.374809 5 6 0 -3.308201 0.929892 1.583511 6 1 0 -2.645952 1.040614 -1.707348 7 1 0 -1.615505 -1.050713 -0.640026 8 1 0 -3.106649 -1.401574 -1.445025 9 1 0 -3.922098 -2.237941 0.602244 10 1 0 -2.399120 -1.828060 1.317015 11 1 0 -2.602242 2.470801 0.277484 12 1 0 -3.483644 1.609135 2.395610 13 6 0 -3.836038 -0.333800 1.618145 14 1 0 -4.376324 -0.667861 2.484085 15 6 0 -5.609449 0.189051 0.311678 16 1 0 -6.034069 0.746573 1.111233 17 6 0 -5.117877 0.691749 -0.868004 18 1 0 -5.089134 1.714616 -1.157225 19 6 0 -6.057320 -1.200963 0.065357 20 6 0 -5.247324 -0.359800 -1.903677 21 8 0 -5.729595 -1.499094 -1.258090 22 8 0 -6.579616 -1.994449 0.783620 23 8 0 -4.998436 -0.345249 -3.068642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558804 0.000000 3 C 2.561107 1.519229 0.000000 4 C 2.900180 2.498876 1.370212 0.000000 5 C 2.496968 2.902749 2.384868 1.397852 0.000000 6 H 3.528110 2.210602 1.074010 2.122926 3.358659 7 H 2.162951 1.084759 2.095495 2.926466 3.425220 8 H 2.198640 1.078849 2.161871 3.372481 3.827321 9 H 1.079415 2.200765 3.336515 3.832656 3.372673 10 H 1.084842 2.163301 3.237733 3.408345 2.916119 11 H 3.971931 3.460100 2.121664 1.073141 2.139740 12 H 3.458806 3.974820 3.343525 2.139193 1.073152 13 C 1.518511 2.559710 2.725699 2.384709 1.369937 14 H 2.211272 3.526406 3.789283 3.358302 2.122436 15 C 2.906795 3.243361 2.971159 3.062050 2.731693 16 H 3.563192 4.096615 3.671688 3.377959 2.772545 17 C 3.263594 2.905216 2.256700 2.723348 3.056397 18 H 4.115162 3.576001 2.509617 2.763992 3.361420 19 C 2.917101 3.453309 3.765748 4.187854 3.795127 20 C 3.498530 2.918855 2.828621 3.784165 4.193326 21 O 3.206942 3.176062 3.604782 4.442827 4.453967 22 O 3.397874 4.283158 4.795117 5.105814 4.460241 23 O 4.343835 3.421696 3.304005 4.447636 5.111301 6 7 8 9 10 6 H 0.000000 7 H 2.564107 0.000000 8 H 2.499067 1.730502 0.000000 9 H 4.208526 2.876303 2.357070 0.000000 10 H 4.175762 2.246848 2.882941 1.731579 0.000000 11 H 2.446815 3.770482 4.268109 4.900995 4.427425 12 H 4.226016 4.447451 4.894586 4.267130 3.762163 13 C 3.790016 3.247162 3.324930 2.159911 2.094809 14 H 4.845739 4.186736 4.193842 2.492548 2.572441 15 C 3.685639 4.288862 3.446752 2.970164 3.922455 16 H 4.417035 5.081422 4.440583 3.691451 4.459140 17 C 2.633746 3.918515 2.959729 3.489213 4.302951 18 H 2.593463 4.469970 3.704553 4.481118 5.090048 19 C 4.450233 4.499984 3.320836 2.433668 3.916928 20 C 2.960885 3.906953 2.424488 3.400482 4.543227 21 O 4.020050 4.184350 2.631407 2.696995 4.222730 22 O 5.557899 5.249743 4.168916 2.674806 4.217671 23 O 3.050887 4.223751 2.707547 4.268043 5.309346 11 12 13 14 15 11 H 0.000000 12 H 2.450672 0.000000 13 C 3.344460 2.122176 0.000000 14 H 4.227015 2.447328 1.073945 0.000000 15 C 3.775029 3.298251 2.263894 2.640880 0.000000 16 H 3.930081 2.983003 2.501101 2.575551 1.063212 17 C 3.287185 3.763441 2.979228 3.692552 1.373316 18 H 2.968979 3.900174 3.670005 4.409471 2.180769 19 C 5.046227 4.466603 2.845561 2.993358 1.481014 20 C 4.445922 5.046894 3.794158 4.483971 2.310880 21 O 5.281893 5.296689 3.635409 4.065238 2.308341 22 O 6.001178 5.016909 3.313821 3.083166 2.435493 23 O 4.986826 5.997688 4.828796 5.596773 3.476402 16 17 18 19 20 16 H 0.000000 17 C 2.181694 0.000000 18 H 2.641195 1.063359 0.000000 19 C 2.210722 2.309995 3.306462 0.000000 20 C 3.306464 1.481597 2.210298 2.289266 0.000000 21 O 3.278630 2.307848 3.278460 1.395635 1.395478 22 O 2.813921 3.475659 4.443600 1.190930 3.415939 23 O 4.442517 2.435660 2.811545 3.416932 1.191344 21 22 23 21 O 0.000000 22 O 2.266383 0.000000 23 O 2.268050 4.478829 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 0.964781 -0.799332 -1.429036 2 6 0 0.921341 0.758676 -1.453408 3 6 0 1.343971 1.375656 -0.130994 4 6 0 2.283746 0.744962 0.641359 5 6 0 2.310936 -0.652355 0.668847 6 1 0 1.193558 2.435035 -0.038317 7 1 0 1.636439 1.111068 -2.189041 8 1 0 -0.042639 1.124856 -1.770537 9 1 0 0.027087 -1.231038 -1.744467 10 1 0 1.709259 -1.134139 -2.143557 11 1 0 2.827834 1.297180 1.383419 12 1 0 2.873022 -1.152553 1.434038 13 6 0 1.401700 -1.349003 -0.082619 14 1 0 1.291968 -2.408871 0.051523 15 6 0 -0.378611 -0.680995 1.145989 16 1 0 -0.061827 -1.306637 1.945139 17 6 0 -0.393735 0.692203 1.136272 18 1 0 -0.090577 1.334345 1.927777 19 6 0 -1.422329 -1.156692 0.209096 20 6 0 -1.454618 1.132330 0.200352 21 8 0 -1.968619 -0.021844 -0.392139 22 8 0 -1.785218 -2.257125 -0.065991 23 8 0 -1.849566 2.221225 -0.078260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022882 0.9004888 0.6862611 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2099656350 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001061 0.000122 0.003130 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603583175 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0019 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 -0.000028910 -0.000056446 0.000111621 2 6 0.000144302 -0.000059886 0.000047587 3 6 0.000013790 -0.000247976 -0.000141762 4 6 -0.000164473 -0.000050506 0.000178999 5 6 0.000045884 0.000077657 -0.000227349 6 1 -0.000042788 0.000107723 0.000038232 7 1 -0.000004753 0.000013967 -0.000019347 8 1 -0.000083480 0.000066351 -0.000035134 9 1 0.000083733 0.000232576 -0.000070957 10 1 -0.000040588 -0.000092698 -0.000016966 11 1 -0.000001776 0.000008014 0.000057376 12 1 0.000052782 -0.000042813 0.000044935 13 6 -0.000049069 0.000045130 -0.000135175 14 1 0.000012033 0.000023175 0.000017144 15 6 0.000251380 0.000218477 0.000127631 16 1 -0.000153251 0.000078293 -0.000095977 17 6 -0.000196394 -0.000062426 0.000152445 18 1 0.000114454 0.000004962 0.000008015 19 6 0.000184329 0.000245290 -0.000282644 20 6 0.000042902 0.000091519 -0.000132297 21 8 0.000180905 0.000000600 -0.000427411 22 8 -0.000238462 -0.000360016 0.000352044 23 8 -0.000122549 -0.000240968 0.000448991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448991 RMS 0.000153794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556772 RMS 0.000083099 Search for a saddle point. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.28329 0.00008 0.00362 0.00817 0.01293 Eigenvalues --- 0.01397 0.01665 0.02165 0.02461 0.02971 Eigenvalues --- 0.03136 0.03822 0.03992 0.04395 0.04574 Eigenvalues --- 0.04997 0.05320 0.05455 0.06087 0.07177 Eigenvalues --- 0.07330 0.07947 0.09382 0.10124 0.10383 Eigenvalues --- 0.11020 0.11555 0.12111 0.12410 0.12570 Eigenvalues --- 0.14212 0.16001 0.17675 0.18606 0.20549 Eigenvalues --- 0.21072 0.22749 0.23193 0.24680 0.25893 Eigenvalues --- 0.27615 0.28982 0.31836 0.33996 0.35299 Eigenvalues --- 0.35601 0.37821 0.39600 0.40195 0.40596 Eigenvalues --- 0.40634 0.40685 0.40746 0.40872 0.41050 Eigenvalues --- 0.42163 0.44656 0.47533 0.54874 0.63593 Eigenvalues --- 0.75564 0.83472 0.97826 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 D64 1 -0.30724 -0.24005 -0.21652 0.20034 0.19898 R8 R13 D31 R10 A44 1 -0.19671 -0.18295 0.18188 0.18153 0.17890 RFO step: Lambda0=2.632642160D-10 Lambda=-5.95856974D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03001932 RMS(Int)= 0.00131274 Iteration 2 RMS(Cart)= 0.00127837 RMS(Int)= 0.00023851 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00023850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94571 0.00000 0.00000 0.00033 0.00049 2.94620 R2 2.03980 -0.00020 0.00000 -0.00206 -0.00179 2.03801 R3 2.05006 -0.00001 0.00000 -0.00029 -0.00029 2.04976 R4 2.86957 -0.00006 0.00000 0.00056 0.00063 2.87020 R5 2.87093 -0.00005 0.00000 -0.00140 -0.00147 2.86946 R6 2.04990 -0.00001 0.00000 0.00007 0.00007 2.04997 R7 2.03873 -0.00006 0.00000 0.00113 0.00095 2.03968 R8 2.58932 0.00008 0.00000 0.00010 0.00003 2.58935 R9 2.02958 0.00000 0.00000 -0.00014 -0.00014 2.02945 R10 2.64156 -0.00025 0.00000 -0.00133 -0.00133 2.64022 R11 2.02794 0.00000 0.00000 0.00003 0.00003 2.02797 R12 2.02796 0.00000 0.00000 0.00000 0.00000 2.02797 R13 2.58881 -0.00008 0.00000 0.00052 0.00058 2.58939 R14 5.11652 -0.00008 0.00000 -0.06086 -0.06032 5.05620 R15 6.42598 0.00010 0.00000 -0.18081 -0.18074 6.24524 R16 8.06543 -0.00018 0.00000 -0.21652 -0.21704 7.84839 R17 2.02946 0.00000 0.00000 0.00011 0.00011 2.02957 R18 2.00918 0.00003 0.00000 0.00033 0.00033 2.00951 R19 2.59519 -0.00014 0.00000 -0.00054 -0.00055 2.59464 R20 2.79871 0.00020 0.00000 0.00116 0.00114 2.79985 R21 2.00946 0.00001 0.00000 -0.00007 -0.00007 2.00939 R22 2.79981 0.00010 0.00000 0.00069 0.00070 2.80051 R23 2.63737 0.00019 0.00000 0.00073 0.00073 2.63810 R24 2.25053 0.00056 0.00000 0.00129 0.00129 2.25183 R25 2.63707 -0.00022 0.00000 -0.00070 -0.00069 2.63639 R26 2.25131 -0.00027 0.00000 -0.00084 -0.00072 2.25059 A1 1.95084 -0.00001 0.00000 -0.00333 -0.00323 1.94761 A2 1.89367 0.00002 0.00000 0.00047 0.00092 1.89459 A3 1.96457 -0.00001 0.00000 0.00062 0.00004 1.96461 A4 1.85485 -0.00002 0.00000 -0.00127 -0.00154 1.85331 A5 1.94366 -0.00001 0.00000 0.00055 0.00089 1.94455 A6 1.84920 0.00003 0.00000 0.00323 0.00320 1.85240 A7 1.96551 -0.00004 0.00000 -0.00049 -0.00049 1.96502 A8 1.89328 0.00003 0.00000 0.00113 0.00121 1.89449 A9 1.94845 -0.00001 0.00000 0.00127 0.00116 1.94961 A10 1.84937 0.00004 0.00000 -0.00051 -0.00054 1.84883 A11 1.94614 -0.00002 0.00000 -0.00260 -0.00283 1.94331 A12 1.85399 0.00001 0.00000 0.00135 0.00166 1.85566 A13 2.08808 -0.00003 0.00000 -0.00312 -0.00323 2.08485 A14 2.02276 0.00012 0.00000 0.00356 0.00360 2.02636 A15 2.09605 -0.00008 0.00000 -0.00148 -0.00141 2.09464 A16 2.07663 0.00003 0.00000 -0.00031 -0.00047 2.07616 A17 2.09515 0.00005 0.00000 0.00209 0.00216 2.09730 A18 2.08395 -0.00008 0.00000 -0.00104 -0.00097 2.08297 A19 2.08304 0.00002 0.00000 0.00122 0.00121 2.08425 A20 2.07674 0.00001 0.00000 0.00062 0.00061 2.07735 A21 2.09640 -0.00003 0.00000 -0.00176 -0.00174 2.09465 A22 2.15319 0.00001 0.00000 0.00829 0.00759 2.16077 A23 1.50418 0.00000 0.00000 0.03851 0.03839 1.54257 A24 1.51515 0.00003 0.00000 0.04249 0.04241 1.55756 A25 2.08664 0.00001 0.00000 0.00339 0.00343 2.09007 A26 2.02482 0.00000 0.00000 -0.00064 -0.00069 2.02414 A27 2.09573 -0.00002 0.00000 -0.00091 -0.00093 2.09481 A28 2.21054 -0.00003 0.00000 -0.00191 -0.00189 2.20865 A29 2.09031 0.00007 0.00000 -0.00030 -0.00028 2.09003 A30 1.88487 -0.00008 0.00000 0.00053 0.00049 1.88536 A31 2.20859 -0.00001 0.00000 0.00079 0.00080 2.20939 A32 1.88535 0.00004 0.00000 -0.00084 -0.00085 1.88450 A33 2.08857 -0.00003 0.00000 0.00106 0.00106 2.08963 A34 1.86209 0.00002 0.00000 -0.00059 -0.00062 1.86148 A35 2.28849 -0.00003 0.00000 -0.00031 -0.00030 2.28819 A36 2.13243 0.00001 0.00000 0.00091 0.00092 2.13335 A37 1.41296 0.00004 0.00000 0.02245 0.02269 1.43565 A38 0.85375 0.00002 0.00000 0.00284 0.00311 0.85686 A39 1.86111 0.00010 0.00000 0.00136 0.00132 1.86243 A40 2.28713 0.00009 0.00000 0.00258 0.00257 2.28970 A41 2.13478 -0.00018 0.00000 -0.00393 -0.00388 2.13089 A42 1.92352 -0.00008 0.00000 -0.00066 -0.00065 1.92286 A43 0.52569 0.00000 0.00000 0.03168 0.03168 0.55738 A44 1.10942 0.00003 0.00000 0.03515 0.03457 1.14399 D1 2.21642 -0.00005 0.00000 -0.04047 -0.04035 2.17607 D2 -2.02553 -0.00001 0.00000 -0.04067 -0.04054 -2.06607 D3 0.01148 0.00001 0.00000 -0.03760 -0.03709 -0.02562 D4 -2.02709 -0.00007 0.00000 -0.04365 -0.04353 -2.07062 D5 0.01414 -0.00003 0.00000 -0.04385 -0.04371 -0.02957 D6 2.05114 -0.00001 0.00000 -0.04079 -0.04027 2.01087 D7 0.01364 -0.00003 0.00000 -0.03902 -0.03898 -0.02535 D8 2.05487 0.00001 0.00000 -0.03922 -0.03917 2.01570 D9 -2.19131 0.00004 0.00000 -0.03615 -0.03572 -2.22703 D10 -0.75759 0.00000 0.00000 -0.00324 -0.00257 -0.76016 D11 -0.54274 -0.00001 0.00000 0.00711 0.00823 -0.53450 D12 -2.82058 0.00000 0.00000 -0.00122 -0.00099 -2.82156 D13 -2.60572 -0.00001 0.00000 0.00913 0.00981 -2.59591 D14 1.45658 -0.00002 0.00000 -0.00460 -0.00435 1.45222 D15 1.67143 -0.00004 0.00000 0.00575 0.00645 1.67788 D16 -0.58337 -0.00002 0.00000 0.02904 0.02895 -0.55442 D17 2.96649 0.00001 0.00000 0.02459 0.02453 2.99102 D18 -2.79002 0.00000 0.00000 0.03257 0.03254 -2.75748 D19 0.75984 0.00003 0.00000 0.02812 0.02811 0.78796 D20 1.48365 0.00002 0.00000 0.03198 0.03210 1.51574 D21 -1.24968 0.00004 0.00000 0.02753 0.02768 -1.22200 D22 0.56383 0.00001 0.00000 0.02867 0.02873 0.59256 D23 -2.98676 0.00002 0.00000 0.02572 0.02582 -2.96094 D24 -1.50333 -0.00002 0.00000 0.02789 0.02787 -1.47546 D25 1.22927 -0.00002 0.00000 0.02494 0.02496 1.25423 D26 2.77001 -0.00005 0.00000 0.02788 0.02762 2.79763 D27 -0.78057 -0.00005 0.00000 0.02493 0.02471 -0.75586 D28 1.84571 -0.00002 0.00000 -0.06133 -0.06148 1.78422 D29 -0.36979 0.00005 0.00000 -0.05961 -0.05951 -0.42930 D30 -2.37678 0.00001 0.00000 -0.05846 -0.05838 -2.43516 D31 -0.61035 -0.00001 0.00000 -0.00172 -0.00175 -0.61209 D32 2.78227 0.00000 0.00000 -0.00487 -0.00484 2.77743 D33 2.95753 -0.00006 0.00000 0.00020 0.00013 2.95766 D34 0.06697 -0.00005 0.00000 -0.00295 -0.00296 0.06401 D35 -2.88852 -0.00003 0.00000 -0.01192 -0.01184 -2.90036 D36 0.00586 -0.00003 0.00000 -0.01181 -0.01175 -0.00588 D37 0.00367 -0.00001 0.00000 -0.00833 -0.00832 -0.00464 D38 2.89806 -0.00002 0.00000 -0.00822 -0.00822 2.88984 D39 0.60941 0.00006 0.00000 -0.00195 -0.00186 0.60755 D40 -2.95718 0.00003 0.00000 0.00280 0.00286 -2.95432 D41 -2.78133 0.00006 0.00000 -0.00140 -0.00134 -2.78266 D42 -0.06472 0.00003 0.00000 0.00335 0.00338 -0.06135 D43 -1.38623 0.00002 0.00000 0.03489 0.03577 -1.35046 D44 -0.95765 0.00012 0.00000 0.06619 0.06632 -0.89133 D45 -0.78323 0.00001 0.00000 0.01149 0.01136 -0.77187 D46 -2.90476 -0.00008 0.00000 0.03666 0.03650 -2.86826 D47 0.96995 0.00002 0.00000 -0.03698 -0.03634 0.93361 D48 -0.00020 0.00008 0.00000 -0.00782 -0.00781 -0.00801 D49 -2.66609 0.00009 0.00000 -0.01026 -0.01026 -2.67634 D50 2.67318 0.00002 0.00000 -0.01154 -0.01152 2.66166 D51 0.00729 0.00003 0.00000 -0.01398 -0.01396 -0.00667 D52 2.77532 -0.00010 0.00000 0.00899 0.00898 2.78430 D53 -0.38599 -0.00006 0.00000 0.00907 0.00907 -0.37692 D54 0.06395 -0.00002 0.00000 0.01293 0.01292 0.07687 D55 -3.09736 0.00002 0.00000 0.01301 0.01301 -3.08435 D56 -0.81066 -0.00003 0.00000 -0.00652 -0.00657 -0.81723 D57 -0.07597 -0.00004 0.00000 0.01005 0.01005 -0.06592 D58 3.08538 -0.00007 0.00000 0.00979 0.00992 3.09530 D59 2.76817 -0.00002 0.00000 -0.00871 -0.00879 2.75939 D60 -2.78033 -0.00004 0.00000 0.00785 0.00784 -2.77249 D61 0.38102 -0.00006 0.00000 0.00759 0.00771 0.38873 D62 -0.11433 -0.00001 0.00000 -0.00647 -0.00645 -0.12078 D63 3.04481 -0.00004 0.00000 -0.00652 -0.00652 3.03830 D64 1.19090 -0.00001 0.00000 0.03396 0.03420 1.22511 D65 0.11861 0.00003 0.00000 -0.00175 -0.00176 0.11685 D66 -3.04062 0.00005 0.00000 -0.00143 -0.00156 -3.04218 D67 1.70295 0.00008 0.00000 -0.03026 -0.03036 1.67259 D68 -1.41624 0.00005 0.00000 -0.03062 -0.03057 -1.44681 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.127086 0.001800 NO RMS Displacement 0.030406 0.001200 NO Predicted change in Energy=-2.922331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238397 -1.425065 0.721443 2 6 0 -2.662566 -0.856631 -0.611217 3 6 0 -2.861018 0.643321 -0.739487 4 6 0 -2.811646 1.427893 0.382799 5 6 0 -3.308427 0.919750 1.585720 6 1 0 -2.644361 1.068017 -1.701794 7 1 0 -1.589695 -1.016809 -0.619619 8 1 0 -3.054066 -1.379590 -1.470426 9 1 0 -3.943180 -2.221309 0.541534 10 1 0 -2.425103 -1.863728 1.289488 11 1 0 -2.614579 2.479347 0.297495 12 1 0 -3.481745 1.586936 2.408207 13 6 0 -3.836237 -0.344602 1.605791 14 1 0 -4.375722 -0.688088 2.468611 15 6 0 -5.609854 0.203596 0.315095 16 1 0 -6.027789 0.781170 1.104104 17 6 0 -5.116086 0.680160 -0.874139 18 1 0 -5.084446 1.696372 -1.185538 19 6 0 -6.075665 -1.185455 0.094312 20 6 0 -5.244195 -0.394883 -1.886115 21 8 0 -5.740273 -1.515804 -1.219940 22 8 0 -6.615936 -1.956055 0.825221 23 8 0 -4.986142 -0.412500 -3.048652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559064 0.000000 3 C 2.560264 1.518451 0.000000 4 C 2.904507 2.495865 1.370225 0.000000 5 C 2.500007 2.898137 2.383941 1.397146 0.000000 6 H 3.527097 2.212230 1.073937 2.122033 3.357188 7 H 2.164102 1.084795 2.094436 2.911112 3.401150 8 H 2.200076 1.079351 2.159563 3.372710 3.832975 9 H 1.078468 2.197988 3.319367 3.823904 3.370384 10 H 1.084688 2.164096 3.254545 3.436025 2.935263 11 H 3.976595 3.457862 2.122982 1.073158 2.138525 12 H 3.460714 3.969760 3.344202 2.139300 1.073155 13 C 1.518843 2.560234 2.725321 2.384792 1.370246 14 H 2.211163 3.528264 3.789311 3.357726 2.122207 15 C 2.905420 3.266288 2.976844 3.055071 2.724689 16 H 3.576955 4.116970 3.666915 3.358885 2.765156 17 C 3.240921 2.906994 2.259384 2.729367 3.062016 18 H 4.097297 3.565553 2.500301 2.774415 3.381900 19 C 2.915613 3.500734 3.791253 4.191257 3.783358 20 C 3.447298 2.916056 2.841154 3.793122 4.186776 21 O 3.168057 3.205827 3.630808 4.450952 4.440442 22 O 3.420599 4.347553 4.827471 5.110721 4.448397 23 O 4.277092 3.396667 3.311065 4.459858 5.105587 6 7 8 9 10 6 H 0.000000 7 H 2.574864 0.000000 8 H 2.492423 1.732012 0.000000 9 H 4.187973 2.887557 2.355206 0.000000 10 H 4.194160 2.249415 2.871778 1.729699 0.000000 11 H 2.447426 3.756939 4.267328 4.890900 4.458952 12 H 4.226416 4.418944 4.901732 4.266160 3.778241 13 C 3.788955 3.232841 3.338578 2.160118 2.097401 14 H 4.844977 4.172190 4.212002 2.500297 2.564640 15 C 3.689067 4.304039 3.496658 2.951142 3.919937 16 H 4.404875 5.089265 4.487774 3.698237 4.473164 17 C 2.635312 3.921724 2.974904 3.434875 4.288827 18 H 2.572035 4.460369 3.696640 4.430969 5.086469 19 C 4.480846 4.545554 3.408248 2.412570 3.900654 20 C 2.988844 3.917419 2.437029 3.304838 4.493244 21 O 4.061155 4.223349 2.701297 2.613440 4.172365 22 O 5.595018 5.313459 4.276590 2.700827 4.217482 23 O 3.080567 4.219152 2.675627 4.153191 5.242561 11 12 13 14 15 11 H 0.000000 12 H 2.450199 0.000000 13 C 3.343467 2.121409 0.000000 14 H 4.224691 2.445114 1.074005 0.000000 15 C 3.761785 3.289923 2.261003 2.637387 0.000000 16 H 3.896719 2.971916 2.514349 2.598061 1.063389 17 C 3.296564 3.777183 2.972912 3.687034 1.373026 18 H 2.985410 3.936448 3.676291 4.420491 2.180902 19 C 5.044915 4.446199 2.829601 2.962175 1.481617 20 C 4.465896 5.047280 3.765406 4.450152 2.310240 21 O 5.294695 5.281230 3.603029 4.019020 2.308609 22 O 5.996844 4.988165 3.306478 3.054019 2.436497 23 O 5.018345 6.003188 4.794865 5.557765 3.476117 16 17 18 19 20 16 H 0.000000 17 C 2.180562 0.000000 18 H 2.640066 1.063323 0.000000 19 C 2.211241 2.310673 3.305368 0.000000 20 C 3.307345 1.481966 2.211261 2.288763 0.000000 21 O 3.280234 2.308992 3.278622 1.396021 1.395115 22 O 2.813555 3.476637 4.441715 1.191614 3.416178 23 O 4.444689 2.437067 2.815706 3.415075 1.190963 21 22 23 21 O 0.000000 22 O 2.267882 0.000000 23 O 2.264990 4.477240 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 0.915476 -0.756540 -1.454699 2 6 0 0.967021 0.801440 -1.427877 3 6 0 1.400227 1.347516 -0.078867 4 6 0 2.310729 0.649026 0.669875 5 6 0 2.283956 -0.747488 0.637481 6 1 0 1.290949 2.406917 0.059227 7 1 0 1.716273 1.134161 -2.138298 8 1 0 0.032349 1.237292 -1.746341 9 1 0 -0.053524 -1.116293 -1.762449 10 1 0 1.620332 -1.112403 -2.198398 11 1 0 2.874258 1.146626 1.435705 12 1 0 2.830398 -1.302448 1.375777 13 6 0 1.344116 -1.376625 -0.136122 14 1 0 1.193580 -2.435991 -0.043549 15 6 0 -0.393760 -0.692555 1.138228 16 1 0 -0.089364 -1.334882 1.929148 17 6 0 -0.376386 0.680331 1.147235 18 1 0 -0.062523 1.304978 1.948461 19 6 0 -1.454541 -1.131444 0.201581 20 6 0 -1.419871 1.157044 0.209095 21 8 0 -1.965836 0.023327 -0.393362 22 8 0 -1.852574 -2.219522 -0.076991 23 8 0 -1.783407 2.257172 -0.066504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025379 0.9009022 0.6867283 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3294009165 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.011772 -0.000264 0.014307 Ang= -2.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603574483 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0019 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 0.000015336 0.000048207 -0.000226372 2 6 -0.000103326 -0.000090613 -0.000109598 3 6 -0.000112150 0.000400250 0.000154046 4 6 0.000054683 0.000008652 -0.000057009 5 6 0.000133194 -0.000136729 0.000315432 6 1 0.000122799 -0.000150841 -0.000045587 7 1 -0.000012180 -0.000107394 -0.000038283 8 1 0.000000320 0.000044292 0.000144916 9 1 -0.000015245 -0.000254898 -0.000013729 10 1 0.000087696 0.000237511 0.000088287 11 1 0.000005383 -0.000021006 -0.000109982 12 1 -0.000057114 0.000068146 -0.000072673 13 6 -0.000265097 0.000105619 -0.000017766 14 1 0.000048467 -0.000057945 0.000008972 15 6 -0.000036343 -0.000536987 0.000016669 16 1 0.000061510 -0.000117644 0.000048492 17 6 0.000252499 0.000110718 -0.000488856 18 1 -0.000040214 0.000011722 -0.000007286 19 6 -0.000512648 -0.000457579 0.000419624 20 6 -0.000115281 -0.000166467 0.000174053 21 8 -0.000303047 0.000044032 0.000874447 22 8 0.000488306 0.000580779 -0.000588654 23 8 0.000302452 0.000438176 -0.000469143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874447 RMS 0.000251967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958042 RMS 0.000146970 Search for a saddle point. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 38 39 40 45 46 47 48 49 50 51 52 53 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.28464 0.00043 0.00331 0.00819 0.01259 Eigenvalues --- 0.01409 0.01661 0.02171 0.02467 0.02919 Eigenvalues --- 0.03096 0.03801 0.03998 0.04360 0.04576 Eigenvalues --- 0.04993 0.05311 0.05471 0.06081 0.07187 Eigenvalues --- 0.07367 0.07960 0.09383 0.10144 0.10441 Eigenvalues --- 0.11029 0.11697 0.12121 0.12446 0.12594 Eigenvalues --- 0.14268 0.16073 0.17743 0.18722 0.20695 Eigenvalues --- 0.21124 0.22823 0.23245 0.24734 0.25921 Eigenvalues --- 0.27719 0.29077 0.31945 0.34042 0.35326 Eigenvalues --- 0.35672 0.37851 0.39605 0.40198 0.40597 Eigenvalues --- 0.40638 0.40687 0.40747 0.40873 0.41054 Eigenvalues --- 0.42262 0.44721 0.47569 0.55098 0.63718 Eigenvalues --- 0.75835 0.84315 0.98275 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 R8 1 0.30467 0.23847 0.21777 -0.20344 0.19772 D64 R10 R13 D31 A44 1 -0.19709 -0.18308 0.18271 -0.18095 -0.17961 RFO step: Lambda0=6.860981774D-07 Lambda=-3.38461655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01539002 RMS(Int)= 0.00013873 Iteration 2 RMS(Cart)= 0.00017007 RMS(Int)= 0.00006475 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94620 -0.00009 0.00000 -0.00052 -0.00045 2.94575 R2 2.03801 0.00018 0.00000 0.00105 0.00111 2.03911 R3 2.04976 0.00002 0.00000 0.00016 0.00016 2.04992 R4 2.87020 0.00015 0.00000 0.00004 0.00006 2.87026 R5 2.86946 0.00012 0.00000 0.00067 0.00065 2.87011 R6 2.04997 0.00000 0.00000 -0.00001 -0.00001 2.04995 R7 2.03968 -0.00009 0.00000 -0.00053 -0.00053 2.03915 R8 2.58935 -0.00008 0.00000 -0.00046 -0.00048 2.58887 R9 2.02945 0.00001 0.00000 0.00007 0.00007 2.02952 R10 2.64022 0.00018 0.00000 0.00081 0.00081 2.64103 R11 2.02797 -0.00001 0.00000 -0.00002 -0.00002 2.02795 R12 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R13 2.58939 0.00008 0.00000 -0.00049 -0.00047 2.58892 R14 5.05620 0.00002 0.00000 0.01939 0.01956 5.07576 R15 6.24524 -0.00031 0.00000 0.09334 0.09333 6.33857 R16 7.84839 0.00022 0.00000 0.10873 0.10858 7.95698 R17 2.02957 0.00000 0.00000 -0.00004 -0.00004 2.02953 R18 2.00951 -0.00005 0.00000 -0.00013 -0.00013 2.00938 R19 2.59464 0.00037 0.00000 0.00017 0.00017 2.59482 R20 2.79985 -0.00032 0.00000 -0.00025 -0.00025 2.79960 R21 2.00939 0.00001 0.00000 -0.00003 -0.00003 2.00936 R22 2.80051 -0.00028 0.00000 -0.00106 -0.00106 2.79945 R23 2.63810 -0.00042 0.00000 -0.00108 -0.00108 2.63702 R24 2.25183 -0.00096 0.00000 -0.00071 -0.00071 2.25112 R25 2.63639 0.00046 0.00000 0.00088 0.00088 2.63727 R26 2.25059 0.00030 0.00000 0.00028 0.00030 2.25089 A1 1.94761 0.00002 0.00000 0.00104 0.00109 1.94871 A2 1.89459 -0.00004 0.00000 -0.00068 -0.00056 1.89402 A3 1.96461 0.00004 0.00000 0.00068 0.00050 1.96510 A4 1.85331 0.00006 0.00000 0.00152 0.00144 1.85475 A5 1.94455 -0.00004 0.00000 -0.00003 0.00006 1.94461 A6 1.85240 -0.00005 0.00000 -0.00270 -0.00270 1.84970 A7 1.96502 0.00000 0.00000 -0.00001 -0.00005 1.96498 A8 1.89449 -0.00005 0.00000 -0.00025 -0.00024 1.89425 A9 1.94961 0.00008 0.00000 -0.00075 -0.00071 1.94890 A10 1.84883 0.00002 0.00000 0.00107 0.00107 1.84990 A11 1.94331 -0.00003 0.00000 0.00118 0.00109 1.94440 A12 1.85566 -0.00003 0.00000 -0.00125 -0.00118 1.85448 A13 2.08485 0.00003 0.00000 0.00263 0.00259 2.08744 A14 2.02636 -0.00017 0.00000 -0.00200 -0.00199 2.02437 A15 2.09464 0.00012 0.00000 0.00075 0.00077 2.09541 A16 2.07616 0.00001 0.00000 0.00068 0.00064 2.07681 A17 2.09730 -0.00012 0.00000 -0.00146 -0.00144 2.09586 A18 2.08297 0.00011 0.00000 0.00054 0.00056 2.08353 A19 2.08425 -0.00004 0.00000 -0.00074 -0.00074 2.08351 A20 2.07735 -0.00004 0.00000 -0.00053 -0.00053 2.07682 A21 2.09465 0.00008 0.00000 0.00112 0.00112 2.09578 A22 2.16077 -0.00011 0.00000 0.00067 0.00044 2.16122 A23 1.54257 -0.00012 0.00000 -0.02092 -0.02095 1.52162 A24 1.55756 -0.00016 0.00000 -0.02267 -0.02270 1.53486 A25 2.09007 -0.00004 0.00000 -0.00259 -0.00259 2.08748 A26 2.02414 -0.00002 0.00000 0.00010 0.00009 2.02423 A27 2.09481 0.00004 0.00000 0.00057 0.00057 2.09537 A28 2.20865 0.00000 0.00000 0.00087 0.00088 2.20953 A29 2.09003 -0.00018 0.00000 -0.00069 -0.00068 2.08934 A30 1.88536 0.00019 0.00000 -0.00019 -0.00019 1.88517 A31 2.20939 0.00009 0.00000 0.00000 0.00001 2.20940 A32 1.88450 -0.00013 0.00000 0.00051 0.00050 1.88500 A33 2.08963 0.00007 0.00000 0.00024 0.00024 2.08987 A34 1.86148 -0.00011 0.00000 0.00017 0.00017 1.86165 A35 2.28819 0.00009 0.00000 -0.00004 -0.00004 2.28815 A36 2.13335 0.00003 0.00000 -0.00014 -0.00014 2.13321 A37 1.43565 -0.00019 0.00000 -0.01035 -0.01028 1.42536 A38 0.85686 -0.00002 0.00000 -0.00094 -0.00090 0.85596 A39 1.86243 -0.00017 0.00000 -0.00064 -0.00064 1.86178 A40 2.28970 -0.00020 0.00000 -0.00160 -0.00159 2.28811 A41 2.13089 0.00037 0.00000 0.00223 0.00222 2.13311 A42 1.92286 0.00021 0.00000 0.00048 0.00048 1.92334 A43 0.55738 -0.00001 0.00000 -0.01701 -0.01700 0.54037 A44 1.14399 -0.00013 0.00000 -0.01657 -0.01669 1.12730 D1 2.17607 0.00005 0.00000 0.02578 0.02581 2.20188 D2 -2.06607 0.00004 0.00000 0.02692 0.02696 -2.03911 D3 -0.02562 0.00002 0.00000 0.02481 0.02496 -0.00066 D4 -2.07062 0.00012 0.00000 0.02781 0.02785 -2.04277 D5 -0.02957 0.00011 0.00000 0.02896 0.02900 -0.00058 D6 2.01087 0.00009 0.00000 0.02685 0.02700 2.03788 D7 -0.02535 0.00006 0.00000 0.02444 0.02445 -0.00089 D8 2.01570 0.00005 0.00000 0.02559 0.02560 2.04130 D9 -2.22703 0.00003 0.00000 0.02347 0.02361 -2.20343 D10 -0.76016 -0.00003 0.00000 -0.00047 -0.00029 -0.76044 D11 -0.53450 -0.00004 0.00000 -0.00573 -0.00541 -0.53991 D12 -2.82156 -0.00003 0.00000 -0.00113 -0.00107 -2.82264 D13 -2.59591 -0.00004 0.00000 -0.00639 -0.00620 -2.60211 D14 1.45222 0.00001 0.00000 0.00122 0.00128 1.45351 D15 1.67788 0.00000 0.00000 -0.00403 -0.00384 1.67404 D16 -0.55442 -0.00003 0.00000 -0.01816 -0.01818 -0.57260 D17 2.99102 0.00001 0.00000 -0.01336 -0.01338 2.97764 D18 -2.75748 -0.00006 0.00000 -0.02007 -0.02009 -2.77757 D19 0.78796 -0.00002 0.00000 -0.01527 -0.01529 0.77267 D20 1.51574 -0.00009 0.00000 -0.02032 -0.02029 1.49545 D21 -1.22200 -0.00005 0.00000 -0.01552 -0.01549 -1.23749 D22 0.59256 -0.00003 0.00000 -0.01865 -0.01864 0.57391 D23 -2.96094 -0.00005 0.00000 -0.01504 -0.01503 -2.97597 D24 -1.47546 0.00002 0.00000 -0.01901 -0.01900 -1.49447 D25 1.25423 -0.00001 0.00000 -0.01540 -0.01539 1.23884 D26 2.79763 0.00006 0.00000 -0.01872 -0.01876 2.77887 D27 -0.75586 0.00003 0.00000 -0.01512 -0.01515 -0.77101 D28 1.78422 0.00006 0.00000 0.03171 0.03167 1.81589 D29 -0.42930 0.00001 0.00000 0.03139 0.03143 -0.39787 D30 -2.43516 0.00002 0.00000 0.03024 0.03028 -2.40489 D31 -0.61209 0.00001 0.00000 0.00252 0.00252 -0.60957 D32 2.77743 -0.00003 0.00000 0.00352 0.00353 2.78096 D33 2.95766 0.00011 0.00000 -0.00061 -0.00061 2.95705 D34 0.06401 0.00007 0.00000 0.00039 0.00039 0.06440 D35 -2.90036 0.00002 0.00000 0.00602 0.00603 -2.89433 D36 -0.00588 0.00000 0.00000 0.00551 0.00553 -0.00036 D37 -0.00464 0.00002 0.00000 0.00474 0.00474 0.00010 D38 2.88984 0.00000 0.00000 0.00423 0.00424 2.89408 D39 0.60755 -0.00001 0.00000 0.00200 0.00201 0.60955 D40 -2.95432 -0.00006 0.00000 -0.00314 -0.00314 -2.95746 D41 -2.78266 -0.00004 0.00000 0.00122 0.00123 -2.78143 D42 -0.06135 -0.00010 0.00000 -0.00392 -0.00392 -0.06527 D43 -1.35046 0.00002 0.00000 -0.02214 -0.02196 -1.37243 D44 -0.89133 -0.00021 0.00000 -0.03578 -0.03576 -0.92709 D45 -0.77187 0.00015 0.00000 -0.00396 -0.00400 -0.77587 D46 -2.86826 0.00018 0.00000 -0.01482 -0.01485 -2.88311 D47 0.93361 0.00007 0.00000 0.01864 0.01876 0.95237 D48 -0.00801 0.00000 0.00000 0.00785 0.00785 -0.00016 D49 -2.67634 -0.00007 0.00000 0.00610 0.00610 -2.67025 D50 2.66166 -0.00001 0.00000 0.00759 0.00760 2.66926 D51 -0.00667 -0.00007 0.00000 0.00584 0.00585 -0.00082 D52 2.78430 0.00013 0.00000 -0.00584 -0.00584 2.77846 D53 -0.37692 0.00000 0.00000 -0.00641 -0.00641 -0.38332 D54 0.07687 0.00008 0.00000 -0.00609 -0.00610 0.07077 D55 -3.08435 -0.00005 0.00000 -0.00666 -0.00666 -3.09101 D56 -0.81723 0.00011 0.00000 0.00333 0.00332 -0.81391 D57 -0.06592 0.00006 0.00000 -0.00349 -0.00349 -0.06941 D58 3.09530 0.00014 0.00000 -0.00285 -0.00281 3.09249 D59 2.75939 0.00004 0.00000 0.00181 0.00179 2.76118 D60 -2.77249 -0.00001 0.00000 -0.00502 -0.00502 -2.77751 D61 0.38873 0.00007 0.00000 -0.00437 -0.00434 0.38439 D62 -0.12078 -0.00005 0.00000 0.00386 0.00387 -0.11691 D63 3.03830 0.00006 0.00000 0.00437 0.00437 3.04267 D64 1.22511 -0.00010 0.00000 -0.01625 -0.01618 1.20893 D65 0.11685 0.00002 0.00000 -0.00041 -0.00042 0.11643 D66 -3.04218 -0.00007 0.00000 -0.00103 -0.00107 -3.04325 D67 1.67259 -0.00024 0.00000 0.01450 0.01446 1.68705 D68 -1.44681 -0.00014 0.00000 0.01526 0.01527 -1.43155 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.060893 0.001800 NO RMS Displacement 0.015410 0.001200 NO Predicted change in Energy=-1.724804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233640 -1.423300 0.735309 2 6 0 -2.674156 -0.865342 -0.608416 3 6 0 -2.860832 0.636245 -0.739302 4 6 0 -2.808671 1.424749 0.379788 5 6 0 -3.309509 0.924526 1.584840 6 1 0 -2.641455 1.055467 -1.703433 7 1 0 -1.603283 -1.036690 -0.633675 8 1 0 -3.083904 -1.388720 -1.458459 9 1 0 -3.929790 -2.231380 0.571796 10 1 0 -2.410219 -1.841934 1.304035 11 1 0 -2.606765 2.474816 0.289036 12 1 0 -3.485004 1.597774 2.401902 13 6 0 -3.837985 -0.339171 1.610757 14 1 0 -4.377987 -0.678771 2.474764 15 6 0 -5.609597 0.196560 0.313481 16 1 0 -6.031700 0.764312 1.107290 17 6 0 -5.117971 0.685818 -0.871585 18 1 0 -5.086323 1.705335 -1.171928 19 6 0 -6.066905 -1.193228 0.080782 20 6 0 -5.246285 -0.378003 -1.894512 21 8 0 -5.736188 -1.507831 -1.237905 22 8 0 -6.597491 -1.974915 0.806384 23 8 0 -4.991471 -0.380277 -3.058056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558825 0.000000 3 C 2.560311 1.518797 0.000000 4 C 2.901444 2.497830 1.369971 0.000000 5 C 2.497948 2.901322 2.384545 1.397574 0.000000 6 H 3.527383 2.211253 1.073975 2.122296 3.358003 7 H 2.163712 1.084789 2.095543 2.922115 3.417512 8 H 2.199144 1.079070 2.160424 3.372019 3.829318 9 H 1.079053 2.198994 3.329403 3.828976 3.372054 10 H 1.084770 2.163530 3.243402 3.418219 2.922478 11 H 3.973341 3.459279 2.121879 1.073146 2.139242 12 H 3.459422 3.973213 3.343844 2.139231 1.073150 13 C 1.518874 2.560484 2.725627 2.384572 1.369995 14 H 2.211235 3.527584 3.789624 3.358047 2.122303 15 C 2.906382 3.254895 2.976135 3.059090 2.727029 16 H 3.571157 4.107617 3.671608 3.369474 2.768401 17 C 3.252874 2.906473 2.261555 2.728519 3.059663 18 H 4.105891 3.569940 2.506577 2.770244 3.371424 19 C 2.916972 3.477534 3.781324 4.190381 3.788179 20 C 3.472657 2.916743 2.837885 3.790028 4.189698 21 O 3.188019 3.191408 3.621234 4.448293 4.446686 22 O 3.409520 4.315712 4.813515 5.108313 4.452367 23 O 4.309001 3.406754 3.309012 4.454381 5.107641 6 7 8 9 10 6 H 0.000000 7 H 2.568911 0.000000 8 H 2.495961 1.731020 0.000000 9 H 4.199980 2.879770 2.355320 0.000000 10 H 4.182495 2.248173 2.879345 1.731166 0.000000 11 H 2.446567 3.766835 4.267120 4.896798 4.438827 12 H 4.226044 4.438018 4.897184 4.267264 3.767236 13 C 3.789532 3.243131 3.330207 2.160630 2.095446 14 H 4.845664 4.182043 4.201063 2.496551 2.568204 15 C 3.689923 4.297506 3.468719 2.963675 3.920800 16 H 4.413468 5.087774 4.461851 3.698507 4.466135 17 C 2.638512 3.921310 2.964045 3.464847 4.295902 18 H 2.584997 4.465421 3.696615 4.458236 5.086752 19 C 4.469201 4.523148 3.362406 2.426131 3.910053 20 C 2.979343 3.910887 2.426434 3.354227 4.518525 21 O 4.045316 4.203328 2.664102 2.657369 4.199422 22 O 5.579661 5.281681 4.221189 2.690248 4.218837 23 O 3.069029 4.217620 2.685979 4.210650 5.275144 11 12 13 14 15 11 H 0.000000 12 H 2.450450 0.000000 13 C 3.343855 2.121853 0.000000 14 H 4.226079 2.446505 1.073983 0.000000 15 C 3.769356 3.292233 2.260208 2.637084 0.000000 16 H 3.914785 2.975961 2.506699 2.585971 1.063318 17 C 3.294497 3.770141 2.975061 3.688866 1.373117 18 H 2.979048 3.917659 3.671741 4.414076 2.180976 19 C 5.046829 4.454605 2.835193 2.974602 1.481483 20 C 4.457973 5.046284 3.777794 4.464860 2.310271 21 O 5.290209 5.287797 3.617155 4.039302 2.308197 22 O 5.999471 4.999736 3.307197 3.064258 2.436020 23 O 5.004139 5.999439 4.809369 5.574725 3.475930 16 17 18 19 20 16 H 0.000000 17 C 2.181056 0.000000 18 H 2.640851 1.063307 0.000000 19 C 2.210638 2.310475 3.306431 0.000000 20 C 3.306444 1.481405 2.210885 2.289060 0.000000 21 O 3.278704 2.308350 3.278889 1.395451 1.395582 22 O 2.813188 3.476214 4.443150 1.191241 3.416245 23 O 4.443227 2.435820 2.813584 3.416102 1.191121 21 22 23 21 O 0.000000 22 O 2.266965 0.000000 23 O 2.266921 4.478400 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 0.939347 -0.777038 -1.442932 2 6 0 0.944125 0.781777 -1.440061 3 6 0 1.376348 1.361292 -0.104363 4 6 0 2.299507 0.693344 0.656192 5 6 0 2.295978 -0.704223 0.653254 6 1 0 1.249244 2.421358 0.011943 7 1 0 1.673930 1.125671 -2.165244 8 1 0 -0.006668 1.183621 -1.754555 9 1 0 -0.014151 -1.171685 -1.758287 10 1 0 1.666662 -1.122485 -2.169846 11 1 0 2.855167 1.216807 1.410427 12 1 0 2.848912 -1.233630 1.405347 13 6 0 1.369181 -1.364320 -0.109770 14 1 0 1.237064 -2.424281 0.001891 15 6 0 -0.386908 -0.687070 1.141639 16 1 0 -0.077910 -1.322038 1.936613 17 6 0 -0.385261 0.686045 1.142797 18 1 0 -0.074846 1.318810 1.938958 19 6 0 -1.439840 -1.143119 0.204545 20 6 0 -1.436326 1.145938 0.205608 21 8 0 -1.967888 0.002420 -0.392270 22 8 0 -1.820550 -2.237152 -0.073313 23 8 0 -1.813352 2.241242 -0.071756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022377 0.9007708 0.6865072 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2616547089 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005474 0.000142 -0.006576 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591056 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0019 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 -0.000027053 -0.000020379 -0.000021756 2 6 -0.000053121 -0.000028568 -0.000051449 3 6 0.000007164 -0.000026196 -0.000022656 4 6 0.000016791 0.000021485 -0.000022772 5 6 0.000006655 0.000028752 0.000026426 6 1 -0.000002612 -0.000003915 -0.000002847 7 1 -0.000008645 0.000004408 0.000012682 8 1 0.000025896 0.000046236 0.000027147 9 1 0.000041908 0.000036105 0.000040485 10 1 -0.000016585 -0.000020704 -0.000000991 11 1 -0.000015152 0.000004860 -0.000001368 12 1 0.000008570 -0.000000761 0.000003736 13 6 0.000003325 -0.000046529 0.000024280 14 1 -0.000012860 -0.000002718 -0.000009943 15 6 -0.000048803 -0.000012240 0.000004796 16 1 0.000021238 0.000013602 0.000002740 17 6 -0.000036997 0.000016581 0.000052767 18 1 0.000022350 -0.000003680 -0.000012568 19 6 -0.000038228 -0.000087171 0.000058371 20 6 0.000016671 0.000007817 0.000086853 21 8 0.000032063 -0.000017092 -0.000013596 22 8 0.000063729 0.000106102 -0.000089142 23 8 -0.000006305 -0.000015994 -0.000091196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106102 RMS 0.000035433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152307 RMS 0.000019910 Search for a saddle point. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.28157 0.00039 0.00398 0.00826 0.01272 Eigenvalues --- 0.01445 0.01590 0.02152 0.02457 0.02881 Eigenvalues --- 0.03079 0.03807 0.03976 0.04341 0.04552 Eigenvalues --- 0.04987 0.05305 0.05449 0.06077 0.07182 Eigenvalues --- 0.07341 0.07948 0.09378 0.10142 0.10415 Eigenvalues --- 0.11022 0.11657 0.12121 0.12403 0.12593 Eigenvalues --- 0.14231 0.15994 0.17735 0.18651 0.20630 Eigenvalues --- 0.21120 0.22791 0.23234 0.24708 0.25901 Eigenvalues --- 0.27667 0.29025 0.31871 0.34033 0.35323 Eigenvalues --- 0.35662 0.37816 0.39601 0.40197 0.40596 Eigenvalues --- 0.40637 0.40686 0.40747 0.40872 0.41051 Eigenvalues --- 0.42198 0.44735 0.47593 0.54957 0.63713 Eigenvalues --- 0.75970 0.83915 0.99319 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 R8 1 0.30310 0.23905 0.21925 -0.20617 0.19890 D64 R13 R10 D31 A44 1 -0.19543 0.18430 -0.18346 -0.18296 -0.18186 RFO step: Lambda0=1.297292551D-10 Lambda=-4.15348457D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183586 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94575 0.00001 0.00000 0.00002 0.00002 2.94578 R2 2.03911 -0.00006 0.00000 -0.00010 -0.00009 2.03902 R3 2.04992 -0.00001 0.00000 0.00000 0.00000 2.04992 R4 2.87026 0.00000 0.00000 -0.00012 -0.00012 2.87014 R5 2.87011 -0.00002 0.00000 0.00005 0.00005 2.87016 R6 2.04995 -0.00001 0.00000 -0.00004 -0.00004 2.04992 R7 2.03915 -0.00007 0.00000 -0.00017 -0.00017 2.03898 R8 2.58887 0.00002 0.00000 0.00018 0.00018 2.58905 R9 2.02952 0.00000 0.00000 0.00001 0.00001 2.02952 R10 2.64103 0.00004 0.00000 0.00002 0.00002 2.64105 R11 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R12 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R13 2.58892 0.00004 0.00000 0.00013 0.00013 2.58905 R14 5.07576 -0.00002 0.00000 0.00436 0.00437 5.08013 R15 6.33857 -0.00002 0.00000 0.00925 0.00925 6.34782 R16 7.95698 0.00003 0.00000 0.01224 0.01223 7.96921 R17 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R18 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00937 R19 2.59482 -0.00001 0.00000 0.00006 0.00006 2.59487 R20 2.79960 -0.00001 0.00000 -0.00006 -0.00006 2.79954 R21 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R22 2.79945 0.00003 0.00000 0.00013 0.00013 2.79958 R23 2.63702 0.00000 0.00000 0.00017 0.00017 2.63719 R24 2.25112 -0.00015 0.00000 -0.00014 -0.00014 2.25098 R25 2.63727 -0.00002 0.00000 -0.00015 -0.00015 2.63712 R26 2.25089 0.00007 0.00000 0.00011 0.00011 2.25101 A1 1.94871 0.00000 0.00000 0.00034 0.00034 1.94905 A2 1.89402 0.00001 0.00000 0.00011 0.00011 1.89414 A3 1.96510 0.00000 0.00000 -0.00010 -0.00010 1.96501 A4 1.85475 -0.00001 0.00000 -0.00032 -0.00032 1.85443 A5 1.94461 0.00000 0.00000 -0.00022 -0.00022 1.94440 A6 1.84970 0.00000 0.00000 0.00017 0.00017 1.84987 A7 1.96498 0.00001 0.00000 0.00007 0.00008 1.96505 A8 1.89425 -0.00001 0.00000 -0.00019 -0.00019 1.89406 A9 1.94890 0.00001 0.00000 0.00015 0.00015 1.94905 A10 1.84990 0.00000 0.00000 -0.00013 -0.00013 1.84977 A11 1.94440 -0.00002 0.00000 -0.00001 -0.00001 1.94439 A12 1.85448 0.00000 0.00000 0.00008 0.00008 1.85457 A13 2.08744 0.00000 0.00000 0.00002 0.00002 2.08746 A14 2.02437 0.00000 0.00000 -0.00010 -0.00010 2.02427 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.07681 0.00000 0.00000 -0.00008 -0.00008 2.07673 A17 2.09586 0.00000 0.00000 0.00002 0.00002 2.09588 A18 2.08353 0.00000 0.00000 0.00000 0.00000 2.08354 A19 2.08351 0.00000 0.00000 0.00004 0.00004 2.08355 A20 2.07682 -0.00001 0.00000 -0.00002 -0.00002 2.07680 A21 2.09578 0.00001 0.00000 0.00004 0.00004 2.09581 A22 2.16122 0.00000 0.00000 -0.00098 -0.00098 2.16024 A23 1.52162 -0.00002 0.00000 -0.00199 -0.00199 1.51963 A24 1.53486 -0.00001 0.00000 -0.00224 -0.00224 1.53263 A25 2.08748 0.00000 0.00000 -0.00004 -0.00004 2.08745 A26 2.02423 0.00000 0.00000 0.00009 0.00009 2.02432 A27 2.09537 0.00001 0.00000 0.00003 0.00003 2.09541 A28 2.20953 -0.00001 0.00000 -0.00007 -0.00007 2.20946 A29 2.08934 0.00003 0.00000 0.00039 0.00039 2.08973 A30 1.88517 -0.00001 0.00000 -0.00014 -0.00014 1.88503 A31 2.20940 0.00001 0.00000 0.00005 0.00005 2.20944 A32 1.88500 0.00000 0.00000 0.00008 0.00008 1.88508 A33 2.08987 -0.00001 0.00000 -0.00023 -0.00023 2.08964 A34 1.86165 0.00002 0.00000 0.00010 0.00010 1.86175 A35 2.28815 -0.00002 0.00000 -0.00001 -0.00001 2.28815 A36 2.13321 0.00000 0.00000 -0.00009 -0.00009 2.13311 A37 1.42536 0.00001 0.00000 -0.00139 -0.00139 1.42397 A38 0.85596 -0.00001 0.00000 -0.00082 -0.00082 0.85514 A39 1.86178 0.00000 0.00000 -0.00006 -0.00006 1.86172 A40 2.28811 0.00002 0.00000 0.00013 0.00013 2.28825 A41 2.13311 -0.00003 0.00000 -0.00007 -0.00007 2.13304 A42 1.92334 -0.00002 0.00000 -0.00007 -0.00007 1.92327 A43 0.54037 -0.00001 0.00000 -0.00157 -0.00157 0.53880 A44 1.12730 -0.00001 0.00000 -0.00227 -0.00227 1.12503 D1 2.20188 0.00000 0.00000 0.00107 0.00107 2.20295 D2 -2.03911 0.00000 0.00000 0.00084 0.00084 -2.03827 D3 -0.00066 0.00000 0.00000 0.00091 0.00091 0.00026 D4 -2.04277 -0.00001 0.00000 0.00095 0.00095 -2.04182 D5 -0.00058 -0.00001 0.00000 0.00072 0.00072 0.00014 D6 2.03788 -0.00001 0.00000 0.00079 0.00079 2.03867 D7 -0.00089 0.00000 0.00000 0.00117 0.00117 0.00028 D8 2.04130 0.00000 0.00000 0.00093 0.00093 2.04224 D9 -2.20343 0.00000 0.00000 0.00101 0.00101 -2.20242 D10 -0.76044 0.00000 0.00000 0.00063 0.00063 -0.75981 D11 -0.53991 0.00001 0.00000 -0.00008 -0.00008 -0.53999 D12 -2.82264 0.00000 0.00000 0.00050 0.00051 -2.82213 D13 -2.60211 0.00000 0.00000 -0.00021 -0.00021 -2.60231 D14 1.45351 0.00000 0.00000 0.00060 0.00060 1.45410 D15 1.67404 0.00001 0.00000 -0.00012 -0.00011 1.67392 D16 -0.57260 0.00000 0.00000 -0.00095 -0.00095 -0.57355 D17 2.97764 -0.00001 0.00000 -0.00118 -0.00118 2.97646 D18 -2.77757 0.00000 0.00000 -0.00116 -0.00116 -2.77873 D19 0.77267 -0.00001 0.00000 -0.00138 -0.00138 0.77129 D20 1.49545 0.00001 0.00000 -0.00077 -0.00077 1.49469 D21 -1.23749 0.00000 0.00000 -0.00099 -0.00099 -1.23848 D22 0.57391 0.00000 0.00000 -0.00068 -0.00068 0.57323 D23 -2.97597 0.00000 0.00000 -0.00090 -0.00090 -2.97687 D24 -1.49447 0.00001 0.00000 -0.00041 -0.00041 -1.49488 D25 1.23884 0.00001 0.00000 -0.00064 -0.00064 1.23820 D26 2.77887 0.00001 0.00000 -0.00043 -0.00043 2.77844 D27 -0.77101 0.00001 0.00000 -0.00065 -0.00065 -0.77167 D28 1.81589 0.00001 0.00000 0.00339 0.00339 1.81928 D29 -0.39787 0.00000 0.00000 0.00318 0.00318 -0.39469 D30 -2.40489 0.00001 0.00000 0.00330 0.00330 -2.40159 D31 -0.60957 0.00001 0.00000 -0.00024 -0.00024 -0.60981 D32 2.78096 0.00001 0.00000 0.00006 0.00006 2.78102 D33 2.95705 0.00001 0.00000 0.00002 0.00002 2.95707 D34 0.06440 0.00001 0.00000 0.00031 0.00031 0.06471 D35 -2.89433 -0.00001 0.00000 0.00034 0.00034 -2.89399 D36 -0.00036 -0.00001 0.00000 0.00062 0.00062 0.00026 D37 0.00010 0.00000 0.00000 0.00005 0.00005 0.00015 D38 2.89408 -0.00001 0.00000 0.00033 0.00033 2.89440 D39 0.60955 0.00000 0.00000 0.00003 0.00003 0.60958 D40 -2.95746 0.00001 0.00000 0.00027 0.00027 -2.95719 D41 -2.78143 0.00000 0.00000 0.00031 0.00031 -2.78113 D42 -0.06527 0.00001 0.00000 0.00055 0.00055 -0.06472 D43 -1.37243 0.00000 0.00000 -0.00129 -0.00128 -1.37371 D44 -0.92709 0.00002 0.00000 -0.00315 -0.00315 -0.93024 D45 -0.77587 0.00000 0.00000 -0.00141 -0.00141 -0.77728 D46 -2.88311 -0.00001 0.00000 -0.00341 -0.00341 -2.88651 D47 0.95237 0.00000 0.00000 0.00178 0.00178 0.95415 D48 -0.00016 -0.00001 0.00000 0.00011 0.00011 -0.00005 D49 -2.67025 -0.00001 0.00000 0.00042 0.00042 -2.66983 D50 2.66926 0.00001 0.00000 0.00063 0.00063 2.66989 D51 -0.00082 0.00001 0.00000 0.00093 0.00093 0.00011 D52 2.77846 0.00000 0.00000 -0.00007 -0.00007 2.77838 D53 -0.38332 0.00001 0.00000 0.00005 0.00005 -0.38327 D54 0.07077 0.00000 0.00000 -0.00041 -0.00041 0.07036 D55 -3.09101 0.00000 0.00000 -0.00029 -0.00029 -3.09130 D56 -0.81391 0.00000 0.00000 0.00064 0.00064 -0.81327 D57 -0.06941 -0.00001 0.00000 -0.00113 -0.00113 -0.07054 D58 3.09249 -0.00001 0.00000 -0.00129 -0.00129 3.09120 D59 2.76118 0.00000 0.00000 0.00084 0.00084 2.76201 D60 -2.77751 -0.00002 0.00000 -0.00093 -0.00093 -2.77844 D61 0.38439 -0.00002 0.00000 -0.00109 -0.00109 0.38330 D62 -0.11691 0.00000 0.00000 -0.00032 -0.00032 -0.11723 D63 3.04267 0.00000 0.00000 -0.00044 -0.00044 3.04223 D64 1.20893 0.00000 0.00000 -0.00185 -0.00186 1.20708 D65 0.11643 0.00000 0.00000 0.00086 0.00086 0.11730 D66 -3.04325 0.00000 0.00000 0.00101 0.00101 -3.04224 D67 1.68705 0.00002 0.00000 0.00248 0.00248 1.68953 D68 -1.43155 0.00002 0.00000 0.00230 0.00230 -1.42925 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007762 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-2.079731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233510 -1.423267 0.737042 2 6 0 -2.675624 -0.866425 -0.607824 3 6 0 -2.861845 0.635172 -0.739571 4 6 0 -2.808646 1.424464 0.379028 5 6 0 -3.309152 0.925240 1.584643 6 1 0 -2.642730 1.053613 -1.704105 7 1 0 -1.604845 -1.038078 -0.634132 8 1 0 -3.086484 -1.390183 -1.456982 9 1 0 -3.929400 -2.231887 0.575428 10 1 0 -2.409409 -1.841002 1.305446 11 1 0 -2.606475 2.474411 0.287446 12 1 0 -3.484186 1.599092 2.401305 13 6 0 -3.837648 -0.338498 1.611732 14 1 0 -4.377630 -0.677336 2.476043 15 6 0 -5.609627 0.195698 0.313406 16 1 0 -6.032202 0.762344 1.107744 17 6 0 -5.117922 0.686633 -0.870968 18 1 0 -5.086587 1.706526 -1.170081 19 6 0 -6.065469 -1.194236 0.078899 20 6 0 -5.245944 -0.375797 -1.895474 21 8 0 -5.734329 -1.506973 -1.240223 22 8 0 -6.595391 -1.977297 0.803379 23 8 0 -4.992077 -0.376170 -3.059289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558838 0.000000 3 C 2.560409 1.518825 0.000000 4 C 2.901423 2.497948 1.370064 0.000000 5 C 2.497926 2.901437 2.384574 1.397583 0.000000 6 H 3.527486 2.211212 1.073978 2.122381 3.358044 7 H 2.163571 1.084770 2.095456 2.922284 3.417930 8 H 2.199193 1.078979 2.160371 3.371997 3.829131 9 H 1.079003 2.199209 3.330003 3.829303 3.372043 10 H 1.084770 2.163625 3.243182 3.417735 2.922257 11 H 3.973311 3.459404 2.121974 1.073149 2.139253 12 H 3.459373 3.973337 3.343883 2.139265 1.073150 13 C 1.518812 2.560358 2.725592 2.384625 1.370064 14 H 2.211232 3.527437 3.789519 3.358087 2.122379 15 C 2.906277 3.253481 2.975265 3.059356 2.727721 16 H 3.570294 4.106419 3.671500 3.370570 2.769291 17 C 3.253979 2.906209 2.260485 2.727570 3.059184 18 H 4.106899 3.570567 2.506514 2.769171 3.370191 19 C 2.916436 3.474204 3.778867 4.189816 3.789027 20 C 3.475230 2.916385 2.835859 3.788762 4.189878 21 O 3.189150 3.188402 3.618094 4.446900 4.447136 22 O 3.407873 4.311624 4.810931 5.107983 4.453590 23 O 4.312900 3.408223 3.307838 4.453277 5.108034 6 7 8 9 10 6 H 0.000000 7 H 2.568505 0.000000 8 H 2.496022 1.730987 0.000000 9 H 4.200749 2.879543 2.355772 0.000000 10 H 4.182180 2.248104 2.879700 1.730921 0.000000 11 H 2.446682 3.766981 4.267144 4.897172 4.438237 12 H 4.226108 4.438521 4.896969 4.267135 3.767002 13 C 3.789535 3.243259 3.329759 2.160386 2.095518 14 H 4.845585 4.182304 4.200463 2.495972 2.568718 15 C 3.689017 4.296314 3.466344 2.963947 3.920929 16 H 4.413599 5.086959 4.459647 3.697372 4.465549 17 C 2.637303 3.920769 2.963665 3.467333 4.296714 18 H 2.585327 4.465716 3.697611 4.460603 5.087285 19 C 4.466214 4.519952 3.357331 2.426118 3.910178 20 C 2.975997 3.909886 2.425803 3.359124 4.520912 21 O 4.041012 4.199982 2.659268 2.660800 4.200845 22 O 5.576507 5.277701 4.215017 2.687804 4.218186 23 O 3.065980 4.218158 2.688289 4.217124 5.278903 11 12 13 14 15 11 H 0.000000 12 H 2.450502 0.000000 13 C 3.343946 2.121937 0.000000 14 H 4.226163 2.446621 1.073977 0.000000 15 C 3.769897 3.293378 2.260736 2.637613 0.000000 16 H 3.916588 2.977555 2.506377 2.585059 1.063312 17 C 3.293241 3.769542 2.975533 3.689299 1.373147 18 H 2.977412 3.915869 3.671574 4.413574 2.181033 19 C 5.046494 4.456375 2.836380 2.976959 1.481453 20 C 4.455964 5.046414 3.779575 4.467108 2.310416 21 O 5.288540 5.288810 3.618892 4.042222 2.308333 22 O 5.999612 5.002352 3.308209 3.066947 2.435922 23 O 5.001753 5.999457 4.811711 5.577468 3.476129 16 17 18 19 20 16 H 0.000000 17 C 2.181042 0.000000 18 H 2.640862 1.063312 0.000000 19 C 2.210845 2.310360 3.306446 0.000000 20 C 3.306492 1.481472 2.210805 2.289020 0.000000 21 O 3.278945 2.308293 3.278882 1.395543 1.395505 22 O 2.813442 3.476044 4.443151 1.191165 3.416083 23 O 4.443224 2.436008 2.813479 3.416084 1.191182 21 22 23 21 O 0.000000 22 O 2.266924 0.000000 23 O 2.266861 4.478218 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 0.941879 -0.779833 -1.441277 2 6 0 0.940883 0.779004 -1.441728 3 6 0 1.371863 1.363078 -0.107583 4 6 0 2.297493 0.699820 0.654241 5 6 0 2.298076 -0.697762 0.654821 6 1 0 1.241647 2.423058 0.006058 7 1 0 1.669116 1.123855 -2.168007 8 1 0 -0.011420 1.176768 -1.756528 9 1 0 -0.009855 -1.179003 -1.756098 10 1 0 1.670637 -1.124248 -2.167237 11 1 0 2.851789 1.226816 1.407022 12 1 0 2.852694 -1.223686 1.408117 13 6 0 1.373237 -1.362514 -0.106660 14 1 0 1.244016 -2.422526 0.007798 15 6 0 -0.385693 -0.686504 1.142380 16 1 0 -0.075744 -1.320199 1.937990 17 6 0 -0.386038 0.686643 1.142222 18 1 0 -0.076443 1.320663 1.937710 19 6 0 -1.437527 -1.144776 0.205185 20 6 0 -1.438204 1.144244 0.205040 21 8 0 -1.967328 -0.000437 -0.392594 22 8 0 -1.816423 -2.239508 -0.072076 23 8 0 -1.817780 2.238709 -0.072414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022749 0.9008751 0.6865810 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2858771942 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000766 -0.000042 -0.000952 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591241 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0019 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 -0.000020170 -0.000014797 -0.000011769 2 6 -0.000004769 -0.000000324 0.000001724 3 6 -0.000016838 0.000010312 -0.000006095 4 6 -0.000010214 -0.000008871 0.000028907 5 6 0.000021777 -0.000006844 -0.000004208 6 1 0.000005050 -0.000001837 -0.000001405 7 1 0.000000227 -0.000002917 -0.000003414 8 1 0.000005177 -0.000007775 0.000006516 9 1 0.000002812 0.000013852 -0.000003079 10 1 0.000007967 0.000010002 0.000001231 11 1 -0.000006562 -0.000000615 -0.000004156 12 1 0.000001323 0.000002047 -0.000002543 13 6 -0.000016974 0.000016764 -0.000018943 14 1 -0.000000466 -0.000001565 -0.000000072 15 6 0.000012175 -0.000019113 0.000011607 16 1 -0.000007201 -0.000005008 -0.000001661 17 6 0.000025433 -0.000004444 -0.000028686 18 1 0.000003793 0.000002236 -0.000001587 19 6 -0.000009615 0.000007681 -0.000002916 20 6 -0.000006655 -0.000010913 -0.000025842 21 8 0.000003756 0.000007054 0.000032896 22 8 0.000005577 -0.000006589 0.000002896 23 8 0.000004396 0.000021664 0.000030601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032896 RMS 0.000012169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035944 RMS 0.000009711 Search for a saddle point. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 38 39 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.27848 0.00042 0.00403 0.00830 0.01287 Eigenvalues --- 0.01441 0.01557 0.02110 0.02451 0.02871 Eigenvalues --- 0.03088 0.03808 0.03976 0.04305 0.04539 Eigenvalues --- 0.04986 0.05308 0.05438 0.06078 0.07181 Eigenvalues --- 0.07352 0.07950 0.09371 0.10145 0.10420 Eigenvalues --- 0.11023 0.11704 0.12125 0.12397 0.12595 Eigenvalues --- 0.14217 0.15969 0.17753 0.18627 0.20623 Eigenvalues --- 0.21142 0.22797 0.23261 0.24705 0.25892 Eigenvalues --- 0.27668 0.29018 0.31856 0.34041 0.35329 Eigenvalues --- 0.35673 0.37819 0.39600 0.40198 0.40597 Eigenvalues --- 0.40638 0.40686 0.40747 0.40871 0.41051 Eigenvalues --- 0.42207 0.44771 0.47630 0.54924 0.63763 Eigenvalues --- 0.76172 0.83951 1.00174 Eigenvectors required to have negative eigenvalues: D45 D59 R19 R15 R8 1 -0.30277 -0.23893 -0.22129 0.20240 -0.20022 D64 R13 A44 R10 D31 1 0.19388 -0.18577 0.18485 0.18377 0.18244 RFO step: Lambda0=1.977519279D-08 Lambda=-3.98286637D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021725 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94578 -0.00001 0.00000 -0.00001 -0.00001 2.94576 R2 2.03902 -0.00002 0.00000 -0.00001 -0.00001 2.03901 R3 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R4 2.87014 0.00000 0.00000 0.00002 0.00002 2.87016 R5 2.87016 0.00001 0.00000 0.00001 0.00001 2.87017 R6 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R7 2.03898 -0.00002 0.00000 0.00001 0.00001 2.03898 R8 2.58905 0.00000 0.00000 -0.00006 -0.00006 2.58899 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.64105 -0.00002 0.00000 0.00002 0.00002 2.64107 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R13 2.58905 -0.00001 0.00000 -0.00006 -0.00006 2.58899 R14 5.08013 -0.00001 0.00000 -0.00061 -0.00061 5.07952 R15 6.34782 -0.00002 0.00000 -0.00123 -0.00123 6.34659 R16 7.96921 0.00000 0.00000 -0.00156 -0.00156 7.96765 R17 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R18 2.00937 0.00000 0.00000 0.00000 0.00000 2.00936 R19 2.59487 0.00002 0.00000 -0.00001 -0.00001 2.59486 R20 2.79954 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.79958 -0.00002 0.00000 -0.00007 -0.00007 2.79951 R23 2.63719 -0.00001 0.00000 -0.00006 -0.00006 2.63714 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25097 R25 2.63712 0.00001 0.00000 0.00004 0.00004 2.63716 R26 2.25101 -0.00003 0.00000 -0.00003 -0.00003 2.25097 A1 1.94905 0.00001 0.00000 -0.00001 -0.00001 1.94903 A2 1.89414 -0.00001 0.00000 -0.00006 -0.00006 1.89408 A3 1.96501 0.00000 0.00000 0.00002 0.00002 1.96503 A4 1.85443 0.00001 0.00000 0.00007 0.00007 1.85451 A5 1.94440 -0.00001 0.00000 0.00005 0.00005 1.94445 A6 1.84987 0.00000 0.00000 -0.00008 -0.00008 1.84978 A7 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A8 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A9 1.94905 0.00000 0.00000 0.00000 0.00000 1.94905 A10 1.84977 0.00001 0.00000 -0.00002 -0.00002 1.84975 A11 1.94439 0.00000 0.00000 0.00005 0.00005 1.94444 A12 1.85457 0.00000 0.00000 -0.00005 -0.00005 1.85452 A13 2.08746 0.00000 0.00000 -0.00002 -0.00002 2.08744 A14 2.02427 0.00000 0.00000 0.00000 0.00000 2.02427 A15 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A16 2.07673 0.00000 0.00000 0.00004 0.00004 2.07677 A17 2.09588 -0.00001 0.00000 -0.00004 -0.00004 2.09584 A18 2.08354 0.00000 0.00000 0.00000 0.00000 2.08353 A19 2.08355 0.00000 0.00000 -0.00005 -0.00005 2.08351 A20 2.07680 0.00000 0.00000 0.00000 0.00000 2.07679 A21 2.09581 0.00000 0.00000 0.00002 0.00002 2.09583 A22 2.16024 -0.00003 0.00000 0.00001 0.00001 2.16025 A23 1.51963 -0.00002 0.00000 0.00019 0.00019 1.51982 A24 1.53263 -0.00002 0.00000 0.00021 0.00021 1.53284 A25 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A26 2.02432 0.00000 0.00000 -0.00003 -0.00003 2.02429 A27 2.09541 0.00000 0.00000 0.00002 0.00002 2.09542 A28 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A29 2.08973 -0.00001 0.00000 -0.00007 -0.00007 2.08966 A30 1.88503 0.00001 0.00000 0.00003 0.00003 1.88506 A31 2.20944 0.00001 0.00000 0.00005 0.00005 2.20949 A32 1.88508 0.00000 0.00000 -0.00001 -0.00001 1.88507 A33 2.08964 0.00000 0.00000 0.00006 0.00006 2.08970 A34 1.86175 -0.00001 0.00000 -0.00004 -0.00004 1.86172 A35 2.28815 0.00001 0.00000 0.00002 0.00002 2.28817 A36 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A37 1.42397 -0.00002 0.00000 0.00025 0.00025 1.42422 A38 0.85514 -0.00002 0.00000 -0.00006 -0.00006 0.85508 A39 1.86172 -0.00001 0.00000 -0.00002 -0.00002 1.86171 A40 2.28825 -0.00001 0.00000 -0.00007 -0.00007 2.28818 A41 2.13304 0.00002 0.00000 0.00008 0.00008 2.13313 A42 1.92327 0.00001 0.00000 0.00002 0.00002 1.92330 A43 0.53880 0.00000 0.00000 0.00021 0.00021 0.53902 A44 1.12503 -0.00002 0.00000 0.00030 0.00030 1.12533 D1 2.20295 -0.00001 0.00000 -0.00010 -0.00010 2.20286 D2 -2.03827 -0.00001 0.00000 -0.00012 -0.00012 -2.03839 D3 0.00026 -0.00001 0.00000 -0.00017 -0.00017 0.00008 D4 -2.04182 0.00000 0.00000 -0.00005 -0.00005 -2.04187 D5 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D6 2.03867 0.00000 0.00000 -0.00013 -0.00013 2.03854 D7 0.00028 0.00000 0.00000 -0.00018 -0.00018 0.00010 D8 2.04224 0.00000 0.00000 -0.00020 -0.00020 2.04204 D9 -2.20242 0.00000 0.00000 -0.00025 -0.00025 -2.20267 D10 -0.75981 0.00000 0.00000 -0.00008 -0.00008 -0.75989 D11 -0.53999 0.00000 0.00000 0.00000 0.00000 -0.53999 D12 -2.82213 0.00000 0.00000 -0.00005 -0.00005 -2.82218 D13 -2.60231 -0.00001 0.00000 0.00004 0.00004 -2.60228 D14 1.45410 0.00000 0.00000 -0.00002 -0.00002 1.45409 D15 1.67392 -0.00001 0.00000 0.00006 0.00006 1.67399 D16 -0.57355 0.00000 0.00000 0.00015 0.00015 -0.57341 D17 2.97646 0.00000 0.00000 0.00017 0.00017 2.97663 D18 -2.77873 -0.00001 0.00000 0.00010 0.00010 -2.77863 D19 0.77129 0.00000 0.00000 0.00013 0.00013 0.77141 D20 1.49469 -0.00001 0.00000 0.00004 0.00004 1.49472 D21 -1.23848 0.00000 0.00000 0.00006 0.00006 -1.23842 D22 0.57323 0.00000 0.00000 0.00005 0.00005 0.57328 D23 -2.97687 0.00000 0.00000 0.00011 0.00011 -2.97676 D24 -1.49488 0.00000 0.00000 0.00005 0.00005 -1.49483 D25 1.23820 0.00000 0.00000 0.00011 0.00011 1.23831 D26 2.77844 0.00000 0.00000 0.00010 0.00010 2.77854 D27 -0.77167 0.00000 0.00000 0.00016 0.00016 -0.77151 D28 1.81928 0.00001 0.00000 -0.00040 -0.00040 1.81888 D29 -0.39469 0.00001 0.00000 -0.00045 -0.00045 -0.39514 D30 -2.40159 0.00001 0.00000 -0.00042 -0.00042 -2.40201 D31 -0.60981 0.00000 0.00000 0.00012 0.00012 -0.60968 D32 2.78102 0.00000 0.00000 0.00011 0.00011 2.78113 D33 2.95707 0.00000 0.00000 0.00007 0.00007 2.95714 D34 0.06471 0.00000 0.00000 0.00005 0.00005 0.06477 D35 -2.89399 0.00000 0.00000 -0.00004 -0.00004 -2.89403 D36 0.00026 0.00000 0.00000 -0.00017 -0.00017 0.00009 D37 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D38 2.89440 -0.00001 0.00000 -0.00016 -0.00016 2.89424 D39 0.60958 0.00001 0.00000 0.00003 0.00003 0.60961 D40 -2.95719 0.00000 0.00000 0.00000 0.00000 -2.95720 D41 -2.78113 0.00000 0.00000 -0.00011 -0.00011 -2.78123 D42 -0.06472 0.00000 0.00000 -0.00014 -0.00014 -0.06486 D43 -1.37371 0.00001 0.00000 0.00023 0.00023 -1.37347 D44 -0.93024 0.00001 0.00000 0.00038 0.00038 -0.92986 D45 -0.77728 0.00004 0.00000 0.00008 0.00008 -0.77719 D46 -2.88651 0.00002 0.00000 0.00034 0.00034 -2.88618 D47 0.95415 0.00002 0.00000 -0.00016 -0.00016 0.95399 D48 -0.00005 0.00001 0.00000 0.00012 0.00012 0.00007 D49 -2.66983 0.00000 0.00000 -0.00012 -0.00012 -2.66995 D50 2.66989 0.00000 0.00000 0.00014 0.00014 2.67003 D51 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D52 2.77838 0.00000 0.00000 0.00015 0.00015 2.77853 D53 -0.38327 -0.00001 0.00000 0.00005 0.00005 -0.38322 D54 0.07036 0.00000 0.00000 0.00010 0.00010 0.07046 D55 -3.09130 -0.00001 0.00000 0.00000 0.00000 -3.09130 D56 -0.81327 0.00002 0.00000 -0.00001 -0.00001 -0.81329 D57 -0.07054 -0.00001 0.00000 0.00007 0.00007 -0.07047 D58 3.09120 0.00000 0.00000 0.00012 0.00012 3.09133 D59 2.76201 0.00002 0.00000 -0.00024 -0.00024 2.76178 D60 -2.77844 -0.00001 0.00000 -0.00015 -0.00015 -2.77859 D61 0.38330 0.00000 0.00000 -0.00010 -0.00010 0.38321 D62 -0.11723 -0.00001 0.00000 -0.00006 -0.00006 -0.11729 D63 3.04223 0.00000 0.00000 0.00004 0.00004 3.04226 D64 1.20708 -0.00002 0.00000 0.00035 0.00035 1.20742 D65 0.11730 0.00001 0.00000 0.00000 0.00000 0.11729 D66 -3.04224 0.00000 0.00000 -0.00005 -0.00005 -3.04230 D67 1.68953 -0.00002 0.00000 -0.00014 -0.00014 1.68939 D68 -1.42925 -0.00001 0.00000 -0.00008 -0.00008 -1.42933 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.002728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5588 -DE/DX = 0.0 ! ! R2 R(1,9) 1.079 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5188 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,8) 1.079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R9 R(3,6) 1.074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0731 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0731 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3701 -DE/DX = 0.0 ! ! R14 R(8,23) 2.6883 -DE/DX = 0.0 ! ! R15 R(9,20) 3.3591 -DE/DX = 0.0 ! ! R16 R(9,23) 4.2171 -DE/DX = 0.0 ! ! R17 R(13,14) 1.074 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0633 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3731 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4815 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4815 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R26 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.6721 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5261 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.5865 -DE/DX = 0.0 ! ! A4 A(9,1,10) 106.2513 -DE/DX = 0.0 ! ! A5 A(9,1,13) 111.4058 -DE/DX = 0.0 ! ! A6 A(10,1,13) 105.9895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5892 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.5219 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.6723 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.9839 -DE/DX = 0.0 ! ! A11 A(3,2,8) 111.4051 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2588 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6026 -DE/DX = 0.0 ! ! A14 A(2,3,6) 115.9819 -DE/DX = 0.0 ! ! A15 A(4,3,6) 120.0579 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.9876 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.0848 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.3778 -DE/DX = 0.0 ! ! A19 A(4,5,12) 119.3789 -DE/DX = 0.0 ! ! A20 A(4,5,13) 118.9918 -DE/DX = 0.0 ! ! A21 A(12,5,13) 120.0811 -DE/DX = 0.0 ! ! A22 A(2,8,23) 123.7727 -DE/DX = 0.0 ! ! A23 A(1,9,20) 87.0685 -DE/DX = 0.0 ! ! A24 A(1,9,23) 87.813 -DE/DX = 0.0 ! ! A25 A(1,13,5) 119.6018 -DE/DX = 0.0 ! ! A26 A(1,13,14) 115.9847 -DE/DX = 0.0 ! ! A27 A(5,13,14) 120.0579 -DE/DX = 0.0 ! ! A28 A(16,15,17) 126.5927 -DE/DX = 0.0 ! ! A29 A(16,15,19) 119.7328 -DE/DX = 0.0 ! ! A30 A(17,15,19) 108.0043 -DE/DX = 0.0 ! ! A31 A(15,17,18) 126.5918 -DE/DX = 0.0 ! ! A32 A(15,17,20) 108.0071 -DE/DX = 0.0 ! ! A33 A(18,17,20) 119.7274 -DE/DX = 0.0 ! ! A34 A(15,19,21) 106.6705 -DE/DX = 0.0 ! ! A35 A(15,19,22) 131.1012 -DE/DX = 0.0 ! ! A36 A(21,19,22) 122.2184 -DE/DX = 0.0 ! ! A37 A(9,20,17) 81.5876 -DE/DX = 0.0 ! ! A38 A(9,20,21) 48.9959 -DE/DX = 0.0 ! ! A39 A(17,20,21) 106.6688 -DE/DX = 0.0 ! ! A40 A(17,20,23) 131.1069 -DE/DX = 0.0 ! ! A41 A(21,20,23) 122.2144 -DE/DX = 0.0 ! ! A42 A(19,21,20) 110.1955 -DE/DX = 0.0 ! ! A43 A(8,23,9) 30.8711 -DE/DX = 0.0 ! ! A44 A(8,23,20) 64.4595 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 126.22 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -116.7844 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 0.0147 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -116.9876 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 0.008 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 116.8071 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 0.016 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 117.0116 -DE/DX = 0.0 ! ! D9 D(13,1,2,8) -126.1893 -DE/DX = 0.0 ! ! D10 D(2,1,9,20) -43.534 -DE/DX = 0.0 ! ! D11 D(2,1,9,23) -30.9393 -DE/DX = 0.0 ! ! D12 D(10,1,9,20) -161.6963 -DE/DX = 0.0 ! ! D13 D(10,1,9,23) -149.1016 -DE/DX = 0.0 ! ! D14 D(13,1,9,20) 83.314 -DE/DX = 0.0 ! ! D15 D(13,1,9,23) 95.9087 -DE/DX = 0.0 ! ! D16 D(2,1,13,5) -32.8621 -DE/DX = 0.0 ! ! D17 D(2,1,13,14) 170.5388 -DE/DX = 0.0 ! ! D18 D(9,1,13,5) -159.2094 -DE/DX = 0.0 ! ! D19 D(9,1,13,14) 44.1915 -DE/DX = 0.0 ! ! D20 D(10,1,13,5) 85.6392 -DE/DX = 0.0 ! ! D21 D(10,1,13,14) -70.9599 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.8438 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -170.5622 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -85.6504 -DE/DX = 0.0 ! ! D25 D(7,2,3,6) 70.9436 -DE/DX = 0.0 ! ! D26 D(8,2,3,4) 159.1928 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -44.2132 -DE/DX = 0.0 ! ! D28 D(1,2,8,23) 104.237 -DE/DX = 0.0 ! ! D29 D(3,2,8,23) -22.6141 -DE/DX = 0.0 ! ! D30 D(7,2,8,23) -137.6011 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -34.9394 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 159.3409 -DE/DX = 0.0 ! ! D33 D(6,3,4,5) 169.4276 -DE/DX = 0.0 ! ! D34 D(6,3,4,11) 3.7079 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -165.8134 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 0.0149 -DE/DX = 0.0 ! ! D37 D(11,4,5,12) 0.0086 -DE/DX = 0.0 ! ! D38 D(11,4,5,13) 165.8369 -DE/DX = 0.0 ! ! D39 D(4,5,13,1) 34.9264 -DE/DX = 0.0 ! ! D40 D(4,5,13,14) -169.4346 -DE/DX = 0.0 ! ! D41 D(12,5,13,1) -159.3469 -DE/DX = 0.0 ! ! D42 D(12,5,13,14) -3.7079 -DE/DX = 0.0 ! ! D43 D(2,8,23,9) -78.7077 -DE/DX = 0.0 ! ! D44 D(2,8,23,20) -53.2989 -DE/DX = 0.0 ! ! D45 D(1,9,20,17) -44.5347 -DE/DX = 0.0 ! ! D46 D(1,9,20,21) -165.3851 -DE/DX = 0.0 ! ! D47 D(1,9,23,8) 54.6687 -DE/DX = 0.0 ! ! D48 D(16,15,17,18) -0.0028 -DE/DX = 0.0 ! ! D49 D(16,15,17,20) -152.9699 -DE/DX = 0.0 ! ! D50 D(19,15,17,18) 152.9735 -DE/DX = 0.0 ! ! D51 D(19,15,17,20) 0.0064 -DE/DX = 0.0 ! ! D52 D(16,15,19,21) 159.1895 -DE/DX = 0.0 ! ! D53 D(16,15,19,22) -21.9598 -DE/DX = 0.0 ! ! D54 D(17,15,19,21) 4.0311 -DE/DX = 0.0 ! ! D55 D(17,15,19,22) -177.1183 -DE/DX = 0.0 ! ! D56 D(15,17,20,9) -46.5971 -DE/DX = 0.0 ! ! D57 D(15,17,20,21) -4.0417 -DE/DX = 0.0 ! ! D58 D(15,17,20,23) 177.113 -DE/DX = 0.0 ! ! D59 D(18,17,20,9) 158.2517 -DE/DX = 0.0 ! ! D60 D(18,17,20,21) -159.1929 -DE/DX = 0.0 ! ! D61 D(18,17,20,23) 21.9618 -DE/DX = 0.0 ! ! D62 D(15,19,21,20) -6.7169 -DE/DX = 0.0 ! ! D63 D(22,19,21,20) 174.3068 -DE/DX = 0.0 ! ! D64 D(9,20,21,19) 69.1603 -DE/DX = 0.0 ! ! D65 D(17,20,21,19) 6.7205 -DE/DX = 0.0 ! ! D66 D(23,20,21,19) -174.3077 -DE/DX = 0.0 ! ! D67 D(17,20,23,8) 96.8028 -DE/DX = 0.0 ! ! D68 D(21,20,23,8) -81.8898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233510 -1.423267 0.737042 2 6 0 -2.675624 -0.866425 -0.607824 3 6 0 -2.861845 0.635172 -0.739571 4 6 0 -2.808646 1.424464 0.379028 5 6 0 -3.309152 0.925240 1.584643 6 1 0 -2.642730 1.053613 -1.704105 7 1 0 -1.604845 -1.038078 -0.634132 8 1 0 -3.086484 -1.390183 -1.456982 9 1 0 -3.929400 -2.231887 0.575428 10 1 0 -2.409409 -1.841002 1.305446 11 1 0 -2.606475 2.474411 0.287446 12 1 0 -3.484186 1.599092 2.401305 13 6 0 -3.837648 -0.338498 1.611732 14 1 0 -4.377630 -0.677336 2.476043 15 6 0 -5.609627 0.195698 0.313406 16 1 0 -6.032202 0.762344 1.107744 17 6 0 -5.117922 0.686633 -0.870968 18 1 0 -5.086587 1.706526 -1.170081 19 6 0 -6.065469 -1.194236 0.078899 20 6 0 -5.245944 -0.375797 -1.895474 21 8 0 -5.734329 -1.506973 -1.240223 22 8 0 -6.595391 -1.977297 0.803379 23 8 0 -4.992077 -0.376170 -3.059289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558838 0.000000 3 C 2.560409 1.518825 0.000000 4 C 2.901423 2.497948 1.370064 0.000000 5 C 2.497926 2.901437 2.384574 1.397583 0.000000 6 H 3.527486 2.211212 1.073978 2.122381 3.358044 7 H 2.163571 1.084770 2.095456 2.922284 3.417930 8 H 2.199193 1.078979 2.160371 3.371997 3.829131 9 H 1.079003 2.199209 3.330003 3.829303 3.372043 10 H 1.084770 2.163625 3.243182 3.417735 2.922257 11 H 3.973311 3.459404 2.121974 1.073149 2.139253 12 H 3.459373 3.973337 3.343883 2.139265 1.073150 13 C 1.518812 2.560358 2.725592 2.384625 1.370064 14 H 2.211232 3.527437 3.789519 3.358087 2.122379 15 C 2.906277 3.253481 2.975265 3.059356 2.727721 16 H 3.570294 4.106419 3.671500 3.370570 2.769291 17 C 3.253979 2.906209 2.260485 2.727570 3.059184 18 H 4.106899 3.570567 2.506514 2.769171 3.370191 19 C 2.916436 3.474204 3.778867 4.189816 3.789027 20 C 3.475230 2.916385 2.835859 3.788762 4.189878 21 O 3.189150 3.188402 3.618094 4.446900 4.447136 22 O 3.407873 4.311624 4.810931 5.107983 4.453590 23 O 4.312900 3.408223 3.307838 4.453277 5.108034 6 7 8 9 10 6 H 0.000000 7 H 2.568505 0.000000 8 H 2.496022 1.730987 0.000000 9 H 4.200749 2.879543 2.355772 0.000000 10 H 4.182180 2.248104 2.879700 1.730921 0.000000 11 H 2.446682 3.766981 4.267144 4.897172 4.438237 12 H 4.226108 4.438521 4.896969 4.267135 3.767002 13 C 3.789535 3.243259 3.329759 2.160386 2.095518 14 H 4.845585 4.182304 4.200463 2.495972 2.568718 15 C 3.689017 4.296314 3.466344 2.963947 3.920929 16 H 4.413599 5.086959 4.459647 3.697372 4.465549 17 C 2.637303 3.920769 2.963665 3.467333 4.296714 18 H 2.585327 4.465716 3.697611 4.460603 5.087285 19 C 4.466214 4.519952 3.357331 2.426118 3.910178 20 C 2.975997 3.909886 2.425803 3.359124 4.520912 21 O 4.041012 4.199982 2.659268 2.660800 4.200845 22 O 5.576507 5.277701 4.215017 2.687804 4.218186 23 O 3.065980 4.218158 2.688289 4.217124 5.278903 11 12 13 14 15 11 H 0.000000 12 H 2.450502 0.000000 13 C 3.343946 2.121937 0.000000 14 H 4.226163 2.446621 1.073977 0.000000 15 C 3.769897 3.293378 2.260736 2.637613 0.000000 16 H 3.916588 2.977555 2.506377 2.585059 1.063312 17 C 3.293241 3.769542 2.975533 3.689299 1.373147 18 H 2.977412 3.915869 3.671574 4.413574 2.181033 19 C 5.046494 4.456375 2.836380 2.976959 1.481453 20 C 4.455964 5.046414 3.779575 4.467108 2.310416 21 O 5.288540 5.288810 3.618892 4.042222 2.308333 22 O 5.999612 5.002352 3.308209 3.066947 2.435922 23 O 5.001753 5.999457 4.811711 5.577468 3.476129 16 17 18 19 20 16 H 0.000000 17 C 2.181042 0.000000 18 H 2.640862 1.063312 0.000000 19 C 2.210845 2.310360 3.306446 0.000000 20 C 3.306492 1.481472 2.210805 2.289020 0.000000 21 O 3.278945 2.308293 3.278882 1.395543 1.395505 22 O 2.813442 3.476044 4.443151 1.191165 3.416083 23 O 4.443224 2.436008 2.813479 3.416084 1.191182 21 22 23 21 O 0.000000 22 O 2.266924 0.000000 23 O 2.266861 4.478218 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 0.941879 -0.779833 -1.441277 2 6 0 0.940883 0.779004 -1.441728 3 6 0 1.371863 1.363078 -0.107583 4 6 0 2.297493 0.699820 0.654241 5 6 0 2.298076 -0.697762 0.654821 6 1 0 1.241647 2.423058 0.006058 7 1 0 1.669116 1.123855 -2.168007 8 1 0 -0.011420 1.176768 -1.756528 9 1 0 -0.009855 -1.179003 -1.756098 10 1 0 1.670637 -1.124248 -2.167237 11 1 0 2.851789 1.226816 1.407022 12 1 0 2.852694 -1.223686 1.408117 13 6 0 1.373237 -1.362514 -0.106660 14 1 0 1.244016 -2.422526 0.007798 15 6 0 -0.385693 -0.686504 1.142380 16 1 0 -0.075744 -1.320199 1.937990 17 6 0 -0.386038 0.686643 1.142222 18 1 0 -0.076443 1.320663 1.937710 19 6 0 -1.437527 -1.144776 0.205185 20 6 0 -1.438204 1.144244 0.205040 21 8 0 -1.967328 -0.000437 -0.392594 22 8 0 -1.816423 -2.239508 -0.072076 23 8 0 -1.817780 2.238709 -0.072414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022749 0.9008751 0.6865810 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47532 -20.47482 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19512 -11.19403 -11.19367 -1.50655 -1.44276 Alpha occ. eigenvalues -- -1.39048 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70682 -0.69603 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09589 0.21744 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33925 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41113 0.42103 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49054 0.56538 0.57760 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72612 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93511 0.94384 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07856 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16326 1.18563 1.21672 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29432 1.29752 1.30148 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34170 1.35385 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42166 1.43181 1.50876 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70222 1.76961 1.77251 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90564 1.93183 1.93627 Alpha virt. eigenvalues -- 1.96264 1.96588 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14250 2.16490 2.32321 2.43099 2.51573 Alpha virt. eigenvalues -- 2.63999 3.29741 3.57299 3.74197 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494862 0.219293 -0.063628 0.009934 -0.105608 0.002203 2 C 0.219293 5.494888 0.263955 -0.105604 0.009933 -0.033034 3 C -0.063628 0.263955 5.466306 0.441489 -0.103390 0.397111 4 C 0.009934 -0.105604 0.441489 5.267107 0.422027 -0.036365 5 C -0.105608 0.009933 -0.103390 0.422027 5.267143 0.003161 6 H 0.002203 -0.033034 0.397111 -0.036365 0.003161 0.415092 7 H -0.043400 0.396833 -0.053580 -0.001969 0.000166 -0.000871 8 H -0.032873 0.380066 -0.042835 0.003845 -0.000265 -0.000600 9 H 0.380058 -0.032870 0.002906 -0.000265 0.003846 -0.000038 10 H 0.396847 -0.043393 0.003717 0.000168 -0.001972 -0.000021 11 H -0.000001 0.001921 -0.036910 0.404822 -0.034946 -0.002020 12 H 0.001921 -0.000001 0.002527 -0.034944 0.404821 -0.000032 13 C 0.263967 -0.063636 -0.041945 -0.103372 0.441505 0.000028 14 H -0.033029 0.002203 0.000028 0.003160 -0.036374 0.000001 15 C -0.015579 -0.002613 -0.019641 -0.030589 -0.026792 0.000446 16 H 0.000205 0.000012 0.000604 -0.000014 -0.005092 -0.000007 17 C -0.002603 -0.015595 0.046141 -0.026807 -0.030603 -0.009926 18 H 0.000012 0.000206 -0.009598 -0.005095 -0.000015 0.000216 19 C -0.018068 0.002128 0.001199 0.000285 0.000027 -0.000021 20 C 0.002129 -0.018058 -0.005699 0.000026 0.000286 0.000763 21 O 0.000843 0.000845 -0.000443 -0.000014 -0.000014 0.000022 22 O -0.002747 0.000035 0.000001 0.000002 0.000030 0.000000 23 O 0.000035 -0.002742 -0.000239 0.000031 0.000002 0.001410 7 8 9 10 11 12 1 C -0.043400 -0.032873 0.380058 0.396847 -0.000001 0.001921 2 C 0.396833 0.380066 -0.032870 -0.043393 0.001921 -0.000001 3 C -0.053580 -0.042835 0.002906 0.003717 -0.036910 0.002527 4 C -0.001969 0.003845 -0.000265 0.000168 0.404822 -0.034944 5 C 0.000166 -0.000265 0.003846 -0.001972 -0.034946 0.404821 6 H -0.000871 -0.000600 -0.000038 -0.000021 -0.002020 -0.000032 7 H 0.472117 -0.025154 0.001858 -0.006036 -0.000026 -0.000006 8 H -0.025154 0.457496 -0.004041 0.001859 -0.000026 0.000001 9 H 0.001858 -0.004041 0.457531 -0.025171 0.000001 -0.000026 10 H -0.006036 0.001859 -0.025171 0.472121 -0.000006 -0.000026 11 H -0.000026 -0.000026 0.000001 -0.000006 0.422441 -0.001635 12 H -0.000006 0.000001 -0.000026 -0.000026 -0.001635 0.422448 13 C 0.003718 0.002906 -0.042829 -0.053581 0.002528 -0.036915 14 H -0.000021 -0.000038 -0.000602 -0.000868 -0.000032 -0.002020 15 C -0.000019 0.000573 -0.004774 0.001202 -0.000005 0.000893 16 H 0.000001 -0.000008 0.000035 0.000001 0.000000 0.000138 17 C 0.001203 -0.004776 0.000570 -0.000019 0.000893 -0.000005 18 H 0.000001 0.000034 -0.000008 0.000001 0.000138 0.000000 19 C 0.000004 -0.000185 0.002837 0.000034 0.000002 -0.000020 20 C 0.000034 0.002824 -0.000183 0.000004 -0.000020 0.000002 21 O 0.000026 0.000596 0.000579 0.000026 0.000000 0.000000 22 O 0.000000 -0.000009 0.003015 -0.000020 0.000000 0.000000 23 O -0.000020 0.002998 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.263967 -0.033029 -0.015579 0.000205 -0.002603 0.000012 2 C -0.063636 0.002203 -0.002613 0.000012 -0.015595 0.000206 3 C -0.041945 0.000028 -0.019641 0.000604 0.046141 -0.009598 4 C -0.103372 0.003160 -0.030589 -0.000014 -0.026807 -0.005095 5 C 0.441505 -0.036374 -0.026792 -0.005092 -0.030603 -0.000015 6 H 0.000028 0.000001 0.000446 -0.000007 -0.009926 0.000216 7 H 0.003718 -0.000021 -0.000019 0.000001 0.001203 0.000001 8 H 0.002906 -0.000038 0.000573 -0.000008 -0.004776 0.000034 9 H -0.042829 -0.000602 -0.004774 0.000035 0.000570 -0.000008 10 H -0.053581 -0.000868 0.001202 0.000001 -0.000019 0.000001 11 H 0.002528 -0.000032 -0.000005 0.000000 0.000893 0.000138 12 H -0.036915 -0.002020 0.000893 0.000138 -0.000005 0.000000 13 C 5.466134 0.397130 0.046135 -0.009594 -0.019620 0.000604 14 H 0.397130 0.415100 -0.009910 0.000216 0.000445 -0.000007 15 C 0.046135 -0.009910 5.966661 0.395179 0.187426 -0.024589 16 H -0.009594 0.000216 0.395179 0.378451 -0.024592 -0.000122 17 C -0.019620 0.000445 0.187426 -0.024592 5.966784 0.395173 18 H 0.000604 -0.000007 -0.024589 -0.000122 0.395173 0.378472 19 C -0.005672 0.000760 0.145240 -0.025837 -0.075637 0.002258 20 C 0.001197 -0.000021 -0.075600 0.002257 0.145179 -0.025843 21 O -0.000440 0.000022 -0.104356 0.001394 -0.104339 0.001394 22 O -0.000237 0.001403 -0.082095 -0.000912 0.003662 -0.000003 23 O 0.000001 0.000000 0.003661 -0.000003 -0.082085 -0.000911 19 20 21 22 23 1 C -0.018068 0.002129 0.000843 -0.002747 0.000035 2 C 0.002128 -0.018058 0.000845 0.000035 -0.002742 3 C 0.001199 -0.005699 -0.000443 0.000001 -0.000239 4 C 0.000285 0.000026 -0.000014 0.000002 0.000031 5 C 0.000027 0.000286 -0.000014 0.000030 0.000002 6 H -0.000021 0.000763 0.000022 0.000000 0.001410 7 H 0.000004 0.000034 0.000026 0.000000 -0.000020 8 H -0.000185 0.002824 0.000596 -0.000009 0.002998 9 H 0.002837 -0.000183 0.000579 0.003015 -0.000009 10 H 0.000034 0.000004 0.000026 -0.000020 0.000000 11 H 0.000002 -0.000020 0.000000 0.000000 0.000000 12 H -0.000020 0.000002 0.000000 0.000000 0.000000 13 C -0.005672 0.001197 -0.000440 -0.000237 0.000001 14 H 0.000760 -0.000021 0.000022 0.001403 0.000000 15 C 0.145240 -0.075600 -0.104356 -0.082095 0.003661 16 H -0.025837 0.002257 0.001394 -0.000912 -0.000003 17 C -0.075637 0.145179 -0.104339 0.003662 -0.082085 18 H 0.002258 -0.025843 0.001394 -0.000003 -0.000911 19 C 4.406615 -0.082162 0.185123 0.565225 -0.001272 20 C -0.082162 4.406698 0.185058 -0.001272 0.565260 21 O 0.185123 0.185058 8.639992 -0.045012 -0.045023 22 O 0.565225 -0.001272 -0.045012 8.142165 -0.000001 23 O -0.001272 0.565260 -0.045023 -0.000001 8.142129 Mulliken charges: 1 1 C -0.454772 2 C -0.454772 3 C -0.248076 4 C -0.207857 5 C -0.207877 6 H 0.262483 7 H 0.255142 8 H 0.257615 9 H 0.257584 10 H 0.255133 11 H 0.242883 12 H 0.242878 13 C -0.248012 14 H 0.262455 15 C -0.350854 16 H 0.287688 17 C -0.350869 18 H 0.287679 19 C 0.897138 20 C 0.897141 21 O -0.716279 22 O -0.583231 23 O -0.583220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057944 2 C 0.057985 3 C 0.014407 4 C 0.035026 5 C 0.035001 13 C 0.014443 15 C -0.063166 17 C -0.063189 19 C 0.897138 20 C 0.897141 21 O -0.716279 22 O -0.583231 23 O -0.583220 Electronic spatial extent (au): = 1847.5041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5124 Y= 0.0015 Z= 2.2072 Tot= 5.9379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0102 YY= -84.6381 ZZ= -70.1065 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7586 YY= -4.3866 ZZ= 10.1451 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5647 YYY= 0.0218 ZZZ= -1.6716 XYY= 30.7284 XXY= -0.0184 XXZ= 14.3771 XZZ= 0.5392 YZZ= -0.0021 YYZ= 5.9659 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6337 YYYY= -857.6188 ZZZZ= -408.7380 XXXY= 0.0360 XXXZ= 12.8975 YYYX= -0.0179 YYYZ= 0.0062 ZZZX= 7.5747 ZZZY= -0.0030 XXYY= -375.4328 XXZZ= -245.9273 YYZZ= -186.0741 XXYZ= 0.0149 YYXZ= 0.9458 ZZXY= -0.0038 N-N= 8.242858771942D+02 E-N=-3.065692624731D+03 KE= 6.044417630895D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C10H10O3|WD812|06-Nov-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||exo631 Gd||0,1|C,-3.2335100044,-1.4232672944,0.7370422279|C,-2.6756244059,-0. 8664253673,-0.6078240836|C,-2.8618450737,0.635172117,-0.7395711635|C,- 2.8086463566,1.424463827,0.3790280513|C,-3.3091516108,0.9252400586,1.5 846430579|H,-2.6427296723,1.0536128252,-1.7041045254|H,-1.6048445007,- 1.0380782338,-0.6341317614|H,-3.0864841285,-1.3901830547,-1.4569816473 |H,-3.9293995786,-2.2318866493,0.5754278382|H,-2.4094094098,-1.8410024 458,1.3054457557|H,-2.6064752901,2.4744105942,0.2874457959|H,-3.484185 9161,1.5990919209,2.4013052233|C,-3.8376476911,-0.3384979288,1.6117322 067|H,-4.3776303423,-0.6773364465,2.4760429731|C,-5.6096265138,0.19569 77871,0.313405896|H,-6.0322023229,0.7623444872,1.1077440183|C,-5.11792 15176,0.6866326336,-0.8709681553|H,-5.086586753,1.7065259958,-1.170080 555|C,-6.0654686143,-1.1942364768,0.0788990521|C,-5.2459438824,-0.3757 969547,-1.8954741181|O,-5.7343291278,-1.5069733853,-1.2402227649|O,-6. 5953912823,-1.977297354,0.8033793661|O,-4.992076715,-0.3761696554,-3.0 592892481||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=6.5 90e-009|RMSF=1.217e-005|Dipole=1.1783021,1.6430233,1.1703062|Quadrupol e=0.6026642,2.9334836,-3.5361477,-5.8246141,-0.8106945,0.149514|PG=C01 [X(C10H10O3)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 11 minutes 35.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 15:11:24 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" -------- exo631Gd -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2335100044,-1.4232672944,0.7370422279 C,0,-2.6756244059,-0.8664253673,-0.6078240836 C,0,-2.8618450737,0.635172117,-0.7395711635 C,0,-2.8086463566,1.424463827,0.3790280513 C,0,-3.3091516108,0.9252400586,1.5846430579 H,0,-2.6427296723,1.0536128252,-1.7041045254 H,0,-1.6048445007,-1.0380782338,-0.6341317614 H,0,-3.0864841285,-1.3901830547,-1.4569816473 H,0,-3.9293995786,-2.2318866493,0.5754278382 H,0,-2.4094094098,-1.8410024458,1.3054457557 H,0,-2.6064752901,2.4744105942,0.2874457959 H,0,-3.4841859161,1.5990919209,2.4013052233 C,0,-3.8376476911,-0.3384979288,1.6117322067 H,0,-4.3776303423,-0.6773364465,2.4760429731 C,0,-5.6096265138,0.1956977871,0.313405896 H,0,-6.0322023229,0.7623444872,1.1077440183 C,0,-5.1179215176,0.6866326336,-0.8709681553 H,0,-5.086586753,1.7065259958,-1.170080555 C,0,-6.0654686143,-1.1942364768,0.0788990521 C,0,-5.2459438824,-0.3757969547,-1.8954741181 O,0,-5.7343291278,-1.5069733853,-1.2402227649 O,0,-6.5953912823,-1.977297354,0.8033793661 O,0,-4.992076715,-0.3761696554,-3.0592892481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5588 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.079 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5188 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.079 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.074 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0731 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0731 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.3701 calculate D2E/DX2 analytically ! ! R14 R(8,23) 2.6883 calculate D2E/DX2 analytically ! ! R15 R(9,20) 3.3591 calculate D2E/DX2 analytically ! ! R16 R(9,23) 4.2171 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.074 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0633 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3731 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4815 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.4815 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.6721 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.5261 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 112.5865 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 106.2513 calculate D2E/DX2 analytically ! ! A5 A(9,1,13) 111.4058 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 105.9895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5892 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.5219 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 111.6723 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 105.9839 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 111.4051 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.2588 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.6026 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 115.9819 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 120.0579 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.9876 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.0848 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 119.3778 calculate D2E/DX2 analytically ! ! A19 A(4,5,12) 119.3789 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 118.9918 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 120.0811 calculate D2E/DX2 analytically ! ! A22 A(2,8,23) 123.7727 calculate D2E/DX2 analytically ! ! A23 A(1,9,20) 87.0685 calculate D2E/DX2 analytically ! ! A24 A(1,9,23) 87.813 calculate D2E/DX2 analytically ! ! A25 A(1,13,5) 119.6018 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 115.9847 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 120.0579 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 126.5927 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 119.7328 calculate D2E/DX2 analytically ! ! A30 A(17,15,19) 108.0043 calculate D2E/DX2 analytically ! ! A31 A(15,17,18) 126.5918 calculate D2E/DX2 analytically ! ! A32 A(15,17,20) 108.0071 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 119.7274 calculate D2E/DX2 analytically ! ! A34 A(15,19,21) 106.6705 calculate D2E/DX2 analytically ! ! A35 A(15,19,22) 131.1012 calculate D2E/DX2 analytically ! ! A36 A(21,19,22) 122.2184 calculate D2E/DX2 analytically ! ! A37 A(9,20,17) 81.5876 calculate D2E/DX2 analytically ! ! A38 A(9,20,21) 48.9959 calculate D2E/DX2 analytically ! ! A39 A(17,20,21) 106.6688 calculate D2E/DX2 analytically ! ! A40 A(17,20,23) 131.1069 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 122.2144 calculate D2E/DX2 analytically ! ! A42 A(19,21,20) 110.1955 calculate D2E/DX2 analytically ! ! A43 A(8,23,9) 30.8711 calculate D2E/DX2 analytically ! ! A44 A(8,23,20) 64.4595 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 126.22 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -116.7844 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 0.0147 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -116.9876 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 0.008 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 116.8071 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 0.016 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,7) 117.0116 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,8) -126.1893 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,20) -43.534 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,23) -30.9393 calculate D2E/DX2 analytically ! ! D12 D(10,1,9,20) -161.6963 calculate D2E/DX2 analytically ! ! D13 D(10,1,9,23) -149.1016 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,20) 83.314 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,23) 95.9087 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,5) -32.8621 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,14) 170.5388 calculate D2E/DX2 analytically ! ! D18 D(9,1,13,5) -159.2094 calculate D2E/DX2 analytically ! ! D19 D(9,1,13,14) 44.1915 calculate D2E/DX2 analytically ! ! D20 D(10,1,13,5) 85.6392 calculate D2E/DX2 analytically ! ! D21 D(10,1,13,14) -70.9599 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.8438 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,6) -170.5622 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -85.6504 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,6) 70.9436 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,4) 159.1928 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -44.2132 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,23) 104.237 calculate D2E/DX2 analytically ! ! D29 D(3,2,8,23) -22.6141 calculate D2E/DX2 analytically ! ! D30 D(7,2,8,23) -137.6011 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -34.9394 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 159.3409 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,5) 169.4276 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,11) 3.7079 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -165.8134 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,13) 0.0149 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,12) 0.0086 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,13) 165.8369 calculate D2E/DX2 analytically ! ! D39 D(4,5,13,1) 34.9264 calculate D2E/DX2 analytically ! ! D40 D(4,5,13,14) -169.4346 calculate D2E/DX2 analytically ! ! D41 D(12,5,13,1) -159.3469 calculate D2E/DX2 analytically ! ! D42 D(12,5,13,14) -3.7079 calculate D2E/DX2 analytically ! ! D43 D(2,8,23,9) -78.7077 calculate D2E/DX2 analytically ! ! D44 D(2,8,23,20) -53.2989 calculate D2E/DX2 analytically ! ! D45 D(1,9,20,17) -44.5347 calculate D2E/DX2 analytically ! ! D46 D(1,9,20,21) -165.3851 calculate D2E/DX2 analytically ! ! D47 D(1,9,23,8) 54.6687 calculate D2E/DX2 analytically ! ! D48 D(16,15,17,18) -0.0028 calculate D2E/DX2 analytically ! ! D49 D(16,15,17,20) -152.9699 calculate D2E/DX2 analytically ! ! D50 D(19,15,17,18) 152.9735 calculate D2E/DX2 analytically ! ! D51 D(19,15,17,20) 0.0064 calculate D2E/DX2 analytically ! ! D52 D(16,15,19,21) 159.1895 calculate D2E/DX2 analytically ! ! D53 D(16,15,19,22) -21.9598 calculate D2E/DX2 analytically ! ! D54 D(17,15,19,21) 4.0311 calculate D2E/DX2 analytically ! ! D55 D(17,15,19,22) -177.1183 calculate D2E/DX2 analytically ! ! D56 D(15,17,20,9) -46.5971 calculate D2E/DX2 analytically ! ! D57 D(15,17,20,21) -4.0417 calculate D2E/DX2 analytically ! ! D58 D(15,17,20,23) 177.113 calculate D2E/DX2 analytically ! ! D59 D(18,17,20,9) 158.2517 calculate D2E/DX2 analytically ! ! D60 D(18,17,20,21) -159.1929 calculate D2E/DX2 analytically ! ! D61 D(18,17,20,23) 21.9618 calculate D2E/DX2 analytically ! ! D62 D(15,19,21,20) -6.7169 calculate D2E/DX2 analytically ! ! D63 D(22,19,21,20) 174.3068 calculate D2E/DX2 analytically ! ! D64 D(9,20,21,19) 69.1603 calculate D2E/DX2 analytically ! ! D65 D(17,20,21,19) 6.7205 calculate D2E/DX2 analytically ! ! D66 D(23,20,21,19) -174.3077 calculate D2E/DX2 analytically ! ! D67 D(17,20,23,8) 96.8028 calculate D2E/DX2 analytically ! ! D68 D(21,20,23,8) -81.8898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233510 -1.423267 0.737042 2 6 0 -2.675624 -0.866425 -0.607824 3 6 0 -2.861845 0.635172 -0.739571 4 6 0 -2.808646 1.424464 0.379028 5 6 0 -3.309152 0.925240 1.584643 6 1 0 -2.642730 1.053613 -1.704105 7 1 0 -1.604845 -1.038078 -0.634132 8 1 0 -3.086484 -1.390183 -1.456982 9 1 0 -3.929400 -2.231887 0.575428 10 1 0 -2.409409 -1.841002 1.305446 11 1 0 -2.606475 2.474411 0.287446 12 1 0 -3.484186 1.599092 2.401305 13 6 0 -3.837648 -0.338498 1.611732 14 1 0 -4.377630 -0.677336 2.476043 15 6 0 -5.609627 0.195698 0.313406 16 1 0 -6.032202 0.762344 1.107744 17 6 0 -5.117922 0.686633 -0.870968 18 1 0 -5.086587 1.706526 -1.170081 19 6 0 -6.065469 -1.194236 0.078899 20 6 0 -5.245944 -0.375797 -1.895474 21 8 0 -5.734329 -1.506973 -1.240223 22 8 0 -6.595391 -1.977297 0.803379 23 8 0 -4.992077 -0.376170 -3.059289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558838 0.000000 3 C 2.560409 1.518825 0.000000 4 C 2.901423 2.497948 1.370064 0.000000 5 C 2.497926 2.901437 2.384574 1.397583 0.000000 6 H 3.527486 2.211212 1.073978 2.122381 3.358044 7 H 2.163571 1.084770 2.095456 2.922284 3.417930 8 H 2.199193 1.078979 2.160371 3.371997 3.829131 9 H 1.079003 2.199209 3.330003 3.829303 3.372043 10 H 1.084770 2.163625 3.243182 3.417735 2.922257 11 H 3.973311 3.459404 2.121974 1.073149 2.139253 12 H 3.459373 3.973337 3.343883 2.139265 1.073150 13 C 1.518812 2.560358 2.725592 2.384625 1.370064 14 H 2.211232 3.527437 3.789519 3.358087 2.122379 15 C 2.906277 3.253481 2.975265 3.059356 2.727721 16 H 3.570294 4.106419 3.671500 3.370570 2.769291 17 C 3.253979 2.906209 2.260485 2.727570 3.059184 18 H 4.106899 3.570567 2.506514 2.769171 3.370191 19 C 2.916436 3.474204 3.778867 4.189816 3.789027 20 C 3.475230 2.916385 2.835859 3.788762 4.189878 21 O 3.189150 3.188402 3.618094 4.446900 4.447136 22 O 3.407873 4.311624 4.810931 5.107983 4.453590 23 O 4.312900 3.408223 3.307838 4.453277 5.108034 6 7 8 9 10 6 H 0.000000 7 H 2.568505 0.000000 8 H 2.496022 1.730987 0.000000 9 H 4.200749 2.879543 2.355772 0.000000 10 H 4.182180 2.248104 2.879700 1.730921 0.000000 11 H 2.446682 3.766981 4.267144 4.897172 4.438237 12 H 4.226108 4.438521 4.896969 4.267135 3.767002 13 C 3.789535 3.243259 3.329759 2.160386 2.095518 14 H 4.845585 4.182304 4.200463 2.495972 2.568718 15 C 3.689017 4.296314 3.466344 2.963947 3.920929 16 H 4.413599 5.086959 4.459647 3.697372 4.465549 17 C 2.637303 3.920769 2.963665 3.467333 4.296714 18 H 2.585327 4.465716 3.697611 4.460603 5.087285 19 C 4.466214 4.519952 3.357331 2.426118 3.910178 20 C 2.975997 3.909886 2.425803 3.359124 4.520912 21 O 4.041012 4.199982 2.659268 2.660800 4.200845 22 O 5.576507 5.277701 4.215017 2.687804 4.218186 23 O 3.065980 4.218158 2.688289 4.217124 5.278903 11 12 13 14 15 11 H 0.000000 12 H 2.450502 0.000000 13 C 3.343946 2.121937 0.000000 14 H 4.226163 2.446621 1.073977 0.000000 15 C 3.769897 3.293378 2.260736 2.637613 0.000000 16 H 3.916588 2.977555 2.506377 2.585059 1.063312 17 C 3.293241 3.769542 2.975533 3.689299 1.373147 18 H 2.977412 3.915869 3.671574 4.413574 2.181033 19 C 5.046494 4.456375 2.836380 2.976959 1.481453 20 C 4.455964 5.046414 3.779575 4.467108 2.310416 21 O 5.288540 5.288810 3.618892 4.042222 2.308333 22 O 5.999612 5.002352 3.308209 3.066947 2.435922 23 O 5.001753 5.999457 4.811711 5.577468 3.476129 16 17 18 19 20 16 H 0.000000 17 C 2.181042 0.000000 18 H 2.640862 1.063312 0.000000 19 C 2.210845 2.310360 3.306446 0.000000 20 C 3.306492 1.481472 2.210805 2.289020 0.000000 21 O 3.278945 2.308293 3.278882 1.395543 1.395505 22 O 2.813442 3.476044 4.443151 1.191165 3.416083 23 O 4.443224 2.436008 2.813479 3.416084 1.191182 21 22 23 21 O 0.000000 22 O 2.266924 0.000000 23 O 2.266861 4.478218 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 0.941879 -0.779833 -1.441277 2 6 0 0.940883 0.779004 -1.441728 3 6 0 1.371863 1.363078 -0.107583 4 6 0 2.297493 0.699820 0.654241 5 6 0 2.298076 -0.697762 0.654821 6 1 0 1.241647 2.423058 0.006058 7 1 0 1.669116 1.123855 -2.168007 8 1 0 -0.011420 1.176768 -1.756528 9 1 0 -0.009855 -1.179003 -1.756098 10 1 0 1.670637 -1.124248 -2.167237 11 1 0 2.851789 1.226816 1.407022 12 1 0 2.852694 -1.223686 1.408117 13 6 0 1.373237 -1.362514 -0.106660 14 1 0 1.244016 -2.422526 0.007798 15 6 0 -0.385693 -0.686504 1.142380 16 1 0 -0.075744 -1.320199 1.937990 17 6 0 -0.386038 0.686643 1.142222 18 1 0 -0.076443 1.320663 1.937710 19 6 0 -1.437527 -1.144776 0.205185 20 6 0 -1.438204 1.144244 0.205040 21 8 0 -1.967328 -0.000437 -0.392594 22 8 0 -1.816423 -2.239508 -0.072076 23 8 0 -1.817780 2.238709 -0.072414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022749 0.9008751 0.6865810 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2858771942 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\New folder (2)\exo321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591241 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.60D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.37D-14 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 9.73D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-11 8.66D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-13 6.37D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47532 -20.47482 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19512 -11.19403 -11.19367 -1.50655 -1.44276 Alpha occ. eigenvalues -- -1.39048 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70682 -0.69603 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09589 0.21744 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33925 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41113 0.42103 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49054 0.56538 0.57760 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68333 0.72612 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93511 0.94384 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07856 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16326 1.18563 1.21672 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29432 1.29752 1.30148 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34170 1.35385 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42166 1.43181 1.50876 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70222 1.76961 1.77251 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90564 1.93183 1.93627 Alpha virt. eigenvalues -- 1.96264 1.96588 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14250 2.16490 2.32321 2.43099 2.51573 Alpha virt. eigenvalues -- 2.63999 3.29741 3.57299 3.74197 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494862 0.219293 -0.063628 0.009934 -0.105608 0.002203 2 C 0.219293 5.494888 0.263955 -0.105604 0.009933 -0.033034 3 C -0.063628 0.263955 5.466306 0.441489 -0.103390 0.397111 4 C 0.009934 -0.105604 0.441489 5.267107 0.422027 -0.036365 5 C -0.105608 0.009933 -0.103390 0.422027 5.267142 0.003161 6 H 0.002203 -0.033034 0.397111 -0.036365 0.003161 0.415092 7 H -0.043400 0.396833 -0.053580 -0.001969 0.000166 -0.000871 8 H -0.032873 0.380066 -0.042835 0.003845 -0.000265 -0.000600 9 H 0.380058 -0.032870 0.002906 -0.000265 0.003846 -0.000038 10 H 0.396847 -0.043393 0.003717 0.000168 -0.001972 -0.000021 11 H -0.000001 0.001921 -0.036910 0.404822 -0.034946 -0.002020 12 H 0.001921 -0.000001 0.002527 -0.034944 0.404821 -0.000032 13 C 0.263967 -0.063636 -0.041945 -0.103372 0.441505 0.000028 14 H -0.033029 0.002203 0.000028 0.003160 -0.036374 0.000001 15 C -0.015579 -0.002613 -0.019641 -0.030589 -0.026792 0.000446 16 H 0.000205 0.000012 0.000604 -0.000014 -0.005092 -0.000007 17 C -0.002603 -0.015595 0.046141 -0.026807 -0.030603 -0.009926 18 H 0.000012 0.000206 -0.009598 -0.005095 -0.000015 0.000216 19 C -0.018068 0.002128 0.001199 0.000285 0.000027 -0.000021 20 C 0.002129 -0.018058 -0.005699 0.000026 0.000286 0.000763 21 O 0.000843 0.000845 -0.000443 -0.000014 -0.000014 0.000022 22 O -0.002747 0.000035 0.000001 0.000002 0.000030 0.000000 23 O 0.000035 -0.002742 -0.000239 0.000031 0.000002 0.001410 7 8 9 10 11 12 1 C -0.043400 -0.032873 0.380058 0.396847 -0.000001 0.001921 2 C 0.396833 0.380066 -0.032870 -0.043393 0.001921 -0.000001 3 C -0.053580 -0.042835 0.002906 0.003717 -0.036910 0.002527 4 C -0.001969 0.003845 -0.000265 0.000168 0.404822 -0.034944 5 C 0.000166 -0.000265 0.003846 -0.001972 -0.034946 0.404821 6 H -0.000871 -0.000600 -0.000038 -0.000021 -0.002020 -0.000032 7 H 0.472117 -0.025154 0.001858 -0.006036 -0.000026 -0.000006 8 H -0.025154 0.457496 -0.004041 0.001859 -0.000026 0.000001 9 H 0.001858 -0.004041 0.457531 -0.025171 0.000001 -0.000026 10 H -0.006036 0.001859 -0.025171 0.472121 -0.000006 -0.000026 11 H -0.000026 -0.000026 0.000001 -0.000006 0.422441 -0.001635 12 H -0.000006 0.000001 -0.000026 -0.000026 -0.001635 0.422448 13 C 0.003718 0.002906 -0.042829 -0.053581 0.002528 -0.036915 14 H -0.000021 -0.000038 -0.000602 -0.000868 -0.000032 -0.002020 15 C -0.000019 0.000573 -0.004774 0.001202 -0.000005 0.000893 16 H 0.000001 -0.000008 0.000035 0.000001 0.000000 0.000138 17 C 0.001203 -0.004776 0.000570 -0.000019 0.000893 -0.000005 18 H 0.000001 0.000034 -0.000008 0.000001 0.000138 0.000000 19 C 0.000004 -0.000185 0.002837 0.000034 0.000002 -0.000020 20 C 0.000034 0.002824 -0.000183 0.000004 -0.000020 0.000002 21 O 0.000026 0.000596 0.000579 0.000026 0.000000 0.000000 22 O 0.000000 -0.000009 0.003015 -0.000020 0.000000 0.000000 23 O -0.000020 0.002998 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.263967 -0.033029 -0.015579 0.000205 -0.002603 0.000012 2 C -0.063636 0.002203 -0.002613 0.000012 -0.015595 0.000206 3 C -0.041945 0.000028 -0.019641 0.000604 0.046141 -0.009598 4 C -0.103372 0.003160 -0.030589 -0.000014 -0.026807 -0.005095 5 C 0.441505 -0.036374 -0.026792 -0.005092 -0.030603 -0.000015 6 H 0.000028 0.000001 0.000446 -0.000007 -0.009926 0.000216 7 H 0.003718 -0.000021 -0.000019 0.000001 0.001203 0.000001 8 H 0.002906 -0.000038 0.000573 -0.000008 -0.004776 0.000034 9 H -0.042829 -0.000602 -0.004774 0.000035 0.000570 -0.000008 10 H -0.053581 -0.000868 0.001202 0.000001 -0.000019 0.000001 11 H 0.002528 -0.000032 -0.000005 0.000000 0.000893 0.000138 12 H -0.036915 -0.002020 0.000893 0.000138 -0.000005 0.000000 13 C 5.466135 0.397130 0.046135 -0.009594 -0.019620 0.000604 14 H 0.397130 0.415100 -0.009910 0.000216 0.000445 -0.000007 15 C 0.046135 -0.009910 5.966661 0.395179 0.187426 -0.024589 16 H -0.009594 0.000216 0.395179 0.378451 -0.024592 -0.000122 17 C -0.019620 0.000445 0.187426 -0.024592 5.966784 0.395173 18 H 0.000604 -0.000007 -0.024589 -0.000122 0.395173 0.378472 19 C -0.005672 0.000760 0.145240 -0.025837 -0.075637 0.002258 20 C 0.001197 -0.000021 -0.075600 0.002257 0.145179 -0.025843 21 O -0.000440 0.000022 -0.104356 0.001394 -0.104339 0.001394 22 O -0.000237 0.001403 -0.082095 -0.000912 0.003662 -0.000003 23 O 0.000001 0.000000 0.003661 -0.000003 -0.082085 -0.000911 19 20 21 22 23 1 C -0.018068 0.002129 0.000843 -0.002747 0.000035 2 C 0.002128 -0.018058 0.000845 0.000035 -0.002742 3 C 0.001199 -0.005699 -0.000443 0.000001 -0.000239 4 C 0.000285 0.000026 -0.000014 0.000002 0.000031 5 C 0.000027 0.000286 -0.000014 0.000030 0.000002 6 H -0.000021 0.000763 0.000022 0.000000 0.001410 7 H 0.000004 0.000034 0.000026 0.000000 -0.000020 8 H -0.000185 0.002824 0.000596 -0.000009 0.002998 9 H 0.002837 -0.000183 0.000579 0.003015 -0.000009 10 H 0.000034 0.000004 0.000026 -0.000020 0.000000 11 H 0.000002 -0.000020 0.000000 0.000000 0.000000 12 H -0.000020 0.000002 0.000000 0.000000 0.000000 13 C -0.005672 0.001197 -0.000440 -0.000237 0.000001 14 H 0.000760 -0.000021 0.000022 0.001403 0.000000 15 C 0.145240 -0.075600 -0.104356 -0.082095 0.003661 16 H -0.025837 0.002257 0.001394 -0.000912 -0.000003 17 C -0.075637 0.145179 -0.104339 0.003662 -0.082085 18 H 0.002258 -0.025843 0.001394 -0.000003 -0.000911 19 C 4.406615 -0.082162 0.185123 0.565225 -0.001272 20 C -0.082162 4.406698 0.185058 -0.001272 0.565260 21 O 0.185123 0.185058 8.639992 -0.045012 -0.045023 22 O 0.565225 -0.001272 -0.045012 8.142165 -0.000001 23 O -0.001272 0.565260 -0.045023 -0.000001 8.142129 Mulliken charges: 1 1 C -0.454772 2 C -0.454772 3 C -0.248076 4 C -0.207857 5 C -0.207877 6 H 0.262483 7 H 0.255142 8 H 0.257615 9 H 0.257584 10 H 0.255133 11 H 0.242883 12 H 0.242878 13 C -0.248012 14 H 0.262455 15 C -0.350854 16 H 0.287688 17 C -0.350869 18 H 0.287679 19 C 0.897138 20 C 0.897141 21 O -0.716279 22 O -0.583231 23 O -0.583220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057944 2 C 0.057985 3 C 0.014407 4 C 0.035026 5 C 0.035001 13 C 0.014443 15 C -0.063166 17 C -0.063189 19 C 0.897138 20 C 0.897141 21 O -0.716279 22 O -0.583231 23 O -0.583220 APT charges: 1 1 C 0.049065 2 C 0.049057 3 C -0.059688 4 C -0.094198 5 C -0.094349 6 H 0.038231 7 H 0.008273 8 H 0.028706 9 H 0.028680 10 H 0.008252 11 H 0.058617 12 H 0.058606 13 C -0.059460 14 H 0.038189 15 C -0.090430 16 H 0.039264 17 C -0.090149 18 H 0.039224 19 C 1.222308 20 C 1.222231 21 O -0.869343 22 O -0.765561 23 O -0.765525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085997 2 C 0.086036 3 C -0.021457 4 C -0.035582 5 C -0.035744 13 C -0.021271 15 C -0.051166 17 C -0.050924 19 C 1.222308 20 C 1.222231 21 O -0.869343 22 O -0.765561 23 O -0.765525 Electronic spatial extent (au): = 1847.5041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5124 Y= 0.0015 Z= 2.2072 Tot= 5.9379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0102 YY= -84.6381 ZZ= -70.1065 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7586 YY= -4.3866 ZZ= 10.1451 XY= 0.0001 XZ= -2.0895 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5647 YYY= 0.0218 ZZZ= -1.6716 XYY= 30.7284 XXY= -0.0184 XXZ= 14.3771 XZZ= 0.5392 YZZ= -0.0021 YYZ= 5.9659 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6337 YYYY= -857.6188 ZZZZ= -408.7380 XXXY= 0.0360 XXXZ= 12.8975 YYYX= -0.0179 YYYZ= 0.0062 ZZZX= 7.5747 ZZZY= -0.0030 XXYY= -375.4328 XXZZ= -245.9273 YYZZ= -186.0741 XXYZ= 0.0149 YYXZ= 0.9457 ZZXY= -0.0038 N-N= 8.242858771942D+02 E-N=-3.065692625636D+03 KE= 6.044417632771D+02 Exact polarizability: 102.636 -0.003 111.379 5.199 -0.001 74.906 Approx polarizability: 99.863 -0.003 122.583 7.894 -0.005 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.7306 -0.0004 -0.0004 0.0006 1.4965 1.6996 Low frequencies --- 2.2919 42.4514 131.4421 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9065677 19.1195407 8.9221192 Diagonal vibrational hyperpolarizability: 322.4198143 0.0432175 9.9817821 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.7306 42.4514 131.4421 Red. masses -- 7.8752 4.4552 6.9176 Frc consts -- 1.9467 0.0047 0.0704 IR Inten -- 67.4892 0.5151 0.0050 Raman Activ -- 122.9516 0.4901 3.1642 Depolar (P) -- 0.5618 0.7500 0.7500 Depolar (U) -- 0.7194 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 2 6 -0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 3 6 -0.33 -0.09 0.17 0.11 0.04 0.11 -0.19 0.04 0.06 4 6 0.04 -0.10 0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 5 6 0.04 0.10 0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 6 1 -0.13 -0.06 0.07 0.17 0.04 0.20 -0.35 0.02 0.09 7 1 0.10 0.03 0.13 0.19 0.14 0.11 0.01 0.08 0.09 8 1 0.02 -0.01 -0.10 0.18 0.35 0.02 -0.03 -0.01 -0.07 9 1 0.02 0.01 -0.10 -0.18 0.34 -0.03 0.03 -0.01 0.07 10 1 0.10 -0.03 0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 11 1 0.21 0.00 -0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 12 1 0.21 0.00 -0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 13 6 -0.33 0.09 0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 14 1 -0.13 0.06 0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 15 6 0.29 -0.11 -0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 16 1 -0.21 0.04 0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 17 6 0.29 0.11 -0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 18 1 -0.21 -0.04 0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 19 6 0.03 -0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 20 6 0.03 0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 21 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 -0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 23 8 -0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 4 5 6 A A A Frequencies -- 155.0582 192.6180 230.1146 Red. masses -- 8.9840 13.6482 5.5502 Frc consts -- 0.1273 0.2983 0.1732 IR Inten -- 6.3357 0.2312 0.8698 Raman Activ -- 1.5747 0.1582 2.2017 Depolar (P) -- 0.4315 0.7497 0.7500 Depolar (U) -- 0.6029 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 0.05 0.09 2 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 0.05 -0.09 3 6 0.18 0.00 -0.02 0.08 0.00 0.01 0.23 0.13 -0.19 4 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 0.10 -0.09 5 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 0.10 0.09 6 1 0.20 0.01 -0.04 0.08 0.00 0.01 0.25 0.14 -0.22 7 1 0.24 0.01 -0.02 0.12 0.01 0.00 0.05 -0.10 -0.20 8 1 0.22 -0.02 -0.04 0.12 0.02 0.01 0.09 0.13 -0.04 9 1 0.22 0.02 -0.04 0.12 -0.02 0.01 -0.09 0.12 0.04 10 1 0.24 -0.01 -0.02 0.12 0.00 0.00 -0.05 -0.10 0.20 11 1 0.07 0.00 0.08 0.05 0.00 0.04 0.16 0.12 -0.15 12 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 0.12 0.15 13 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 0.13 0.19 14 1 0.20 -0.01 -0.04 0.08 0.00 0.00 -0.25 0.14 0.22 15 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 -0.12 -0.06 16 1 0.05 0.02 -0.17 0.09 0.00 -0.13 -0.08 -0.15 -0.02 17 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 -0.12 0.06 18 1 0.05 -0.01 -0.17 0.09 0.00 -0.13 0.08 -0.15 0.02 19 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 -0.04 -0.07 -0.06 20 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 0.04 -0.07 0.06 21 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 -0.05 0.00 22 8 -0.33 0.02 0.19 0.15 -0.04 -0.23 -0.10 -0.05 -0.06 23 8 -0.33 -0.02 0.19 0.15 0.04 -0.23 0.10 -0.05 0.06 7 8 9 A A A Frequencies -- 263.3095 265.2241 403.2816 Red. masses -- 1.9064 3.7380 3.4716 Frc consts -- 0.0779 0.1549 0.3327 IR Inten -- 0.0156 3.6728 5.7783 Raman Activ -- 0.7898 4.9270 12.1929 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.05 -0.13 0.00 0.16 -0.15 0.01 0.05 2 6 -0.16 0.03 0.05 -0.14 0.00 0.16 -0.15 -0.01 0.05 3 6 0.04 0.00 -0.01 0.07 0.00 0.09 0.10 0.02 -0.04 4 6 0.04 -0.04 -0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 5 6 -0.05 -0.04 0.04 0.21 0.00 -0.07 -0.08 0.00 0.13 6 1 0.10 0.01 0.01 0.11 0.01 0.11 0.16 0.03 -0.08 7 1 -0.41 0.23 -0.11 -0.25 -0.01 0.05 -0.32 -0.01 -0.13 8 1 -0.30 -0.13 0.29 -0.17 0.01 0.28 -0.20 0.00 0.25 9 1 0.30 -0.12 -0.30 -0.16 -0.02 0.27 -0.20 0.00 0.25 10 1 0.42 0.23 0.11 -0.23 0.03 0.05 -0.32 0.01 -0.13 11 1 0.11 -0.04 -0.08 0.39 0.00 -0.21 -0.21 0.01 0.22 12 1 -0.12 -0.04 0.09 0.38 -0.01 -0.21 -0.21 -0.01 0.22 13 6 -0.04 0.00 0.00 0.06 0.00 0.09 0.10 -0.02 -0.04 14 1 -0.11 0.01 -0.01 0.10 -0.01 0.11 0.16 -0.03 -0.08 15 6 0.02 0.00 -0.02 -0.03 0.00 -0.02 0.09 0.01 -0.15 16 1 0.00 0.00 -0.01 -0.05 0.00 -0.01 0.10 0.00 -0.17 17 6 -0.01 0.00 0.02 -0.03 0.00 -0.02 0.09 -0.01 -0.15 18 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 19 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.03 0.00 -0.06 20 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 22 8 -0.03 0.00 0.05 -0.05 0.01 -0.07 0.06 -0.04 0.07 23 8 0.03 0.00 -0.04 -0.05 -0.02 -0.07 0.06 0.04 0.07 10 11 12 A A A Frequencies -- 436.1870 483.7975 588.1071 Red. masses -- 8.3150 6.0042 4.1043 Frc consts -- 0.9321 0.8280 0.8364 IR Inten -- 11.0834 0.3510 0.2504 Raman Activ -- 1.5555 10.4186 5.7871 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.02 0.03 0.11 0.04 -0.03 -0.15 -0.16 2 6 -0.07 -0.01 -0.02 -0.03 0.11 -0.04 0.03 -0.15 0.16 3 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 0.02 0.03 0.15 4 6 -0.07 -0.01 0.10 0.02 -0.02 -0.08 0.20 0.14 0.00 5 6 -0.07 0.01 0.10 -0.02 -0.02 0.08 -0.20 0.14 0.00 6 1 0.15 0.02 -0.12 0.03 0.01 0.03 -0.03 0.05 -0.07 7 1 -0.17 0.01 -0.12 -0.06 0.12 -0.06 0.09 -0.09 0.25 8 1 -0.11 0.00 0.11 -0.06 0.06 -0.03 0.08 -0.09 0.11 9 1 -0.11 0.00 0.11 0.06 0.06 0.03 -0.08 -0.09 -0.11 10 1 -0.17 -0.01 -0.12 0.06 0.12 0.06 -0.09 -0.09 -0.25 11 1 -0.20 0.01 0.18 0.05 0.03 -0.13 0.47 0.06 -0.14 12 1 -0.20 -0.01 0.18 -0.05 0.03 0.13 -0.47 0.06 0.14 13 6 0.07 0.00 -0.06 0.05 0.00 0.02 -0.02 0.03 -0.15 14 1 0.15 -0.02 -0.12 -0.03 0.01 -0.03 0.03 0.05 0.07 15 6 0.18 -0.03 0.07 -0.24 0.04 0.27 -0.02 0.03 0.02 16 1 0.23 0.01 0.07 -0.21 0.19 0.38 0.04 0.06 0.02 17 6 0.18 0.03 0.07 0.24 0.04 -0.27 0.02 0.03 -0.02 18 1 0.23 -0.01 0.08 0.21 0.19 -0.38 -0.04 0.06 -0.02 19 6 0.07 0.01 0.08 -0.13 -0.07 0.14 -0.02 -0.02 0.01 20 6 0.07 -0.01 0.08 0.13 -0.07 -0.14 0.02 -0.02 -0.01 21 8 0.19 0.00 0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 0.20 -0.24 -0.03 -0.04 -0.14 -0.02 -0.02 -0.03 23 8 -0.22 -0.20 -0.24 0.03 -0.04 0.14 0.02 -0.02 0.03 13 14 15 A A A Frequencies -- 619.4053 635.2677 648.8857 Red. masses -- 3.0788 5.8160 4.5373 Frc consts -- 0.6960 1.3829 1.1256 IR Inten -- 0.5120 0.0776 11.1574 Raman Activ -- 3.9512 16.4090 1.2354 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 0.01 0.05 0.03 2 6 0.00 -0.07 0.04 0.07 0.06 0.20 -0.01 0.05 -0.03 3 6 0.12 0.04 -0.02 -0.03 0.30 0.02 -0.08 -0.04 0.00 4 6 -0.09 0.04 0.18 -0.15 0.03 -0.18 0.03 -0.06 -0.12 5 6 0.09 0.04 -0.18 -0.15 -0.04 -0.18 -0.03 -0.06 0.12 6 1 0.02 0.03 -0.05 -0.10 0.28 0.14 0.02 -0.03 0.03 7 1 -0.18 -0.04 -0.12 0.16 -0.12 0.22 0.12 0.02 0.08 8 1 -0.07 -0.10 0.22 0.11 -0.02 -0.05 0.04 0.07 -0.16 9 1 0.07 -0.10 -0.22 0.11 0.02 -0.05 -0.04 0.07 0.16 10 1 0.18 -0.04 0.12 0.16 0.12 0.22 -0.12 0.02 -0.08 11 1 -0.28 -0.06 0.39 -0.08 -0.20 -0.06 0.13 0.01 -0.25 12 1 0.28 -0.06 -0.39 -0.08 0.20 -0.06 -0.13 0.01 0.25 13 6 -0.12 0.04 0.02 -0.03 -0.30 0.02 0.08 -0.04 0.00 14 1 -0.02 0.03 0.05 -0.10 -0.28 0.14 -0.02 -0.03 -0.03 15 6 0.05 0.07 0.05 0.06 0.02 -0.05 0.20 0.12 0.01 16 1 0.11 0.19 0.13 0.12 0.00 -0.10 0.36 0.28 0.08 17 6 -0.05 0.07 -0.05 0.06 -0.02 -0.05 -0.20 0.12 -0.01 18 1 -0.11 0.19 -0.13 0.12 0.00 -0.10 -0.36 0.28 -0.08 19 6 0.01 -0.05 0.06 0.06 0.05 -0.05 0.15 -0.09 0.05 20 6 -0.01 -0.05 -0.06 0.06 -0.05 -0.05 -0.15 -0.09 -0.05 21 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 -0.10 0.00 22 8 -0.06 0.01 -0.07 -0.01 0.07 0.01 -0.12 0.05 -0.09 23 8 0.06 0.01 0.07 -0.01 -0.07 0.02 0.12 0.05 0.09 16 17 18 A A A Frequencies -- 685.7665 791.5071 810.4098 Red. masses -- 10.5921 8.3399 3.4194 Frc consts -- 2.9348 3.0784 1.3231 IR Inten -- 1.7424 20.7694 3.5138 Raman Activ -- 10.3072 0.4402 5.9830 Depolar (P) -- 0.1274 0.7500 0.3472 Depolar (U) -- 0.2260 0.8571 0.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 2 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 3 6 -0.02 -0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 4 6 0.05 0.00 0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 5 6 0.05 0.00 0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 6 1 -0.13 -0.13 0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 7 1 0.01 0.01 -0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 8 1 0.00 0.06 -0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 9 1 0.00 -0.06 -0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 10 1 0.01 -0.01 -0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 11 1 -0.03 0.06 0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 12 1 -0.03 -0.06 0.04 0.07 -0.01 0.01 -0.30 0.00 0.25 13 6 -0.02 0.11 0.01 0.04 0.00 0.00 -0.01 0.06 0.02 14 1 -0.13 0.13 0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 15 6 0.00 0.05 0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 16 1 -0.20 -0.21 -0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 17 6 0.00 -0.05 0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 18 1 -0.20 0.21 -0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 19 6 0.03 0.36 -0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 20 6 0.03 -0.36 -0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 21 8 -0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 22 8 0.10 0.39 0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 23 8 0.10 -0.39 0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 19 20 21 A A A Frequencies -- 819.4072 847.7791 861.2975 Red. masses -- 1.4513 6.5409 3.5382 Frc consts -- 0.5741 2.7698 1.5465 IR Inten -- 131.1172 1.6536 12.2553 Raman Activ -- 7.8592 10.2382 16.5592 Depolar (P) -- 0.2206 0.7500 0.0224 Depolar (U) -- 0.3614 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 0.17 2 6 0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 0.17 3 6 -0.01 -0.04 -0.01 -0.02 0.04 0.01 -0.03 -0.14 -0.10 4 6 0.04 0.02 -0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 5 6 0.04 -0.02 -0.05 0.04 -0.04 0.02 -0.07 0.01 -0.04 6 1 -0.37 -0.12 0.21 0.16 0.07 -0.04 0.07 -0.11 -0.40 7 1 -0.04 0.01 -0.02 0.04 -0.01 0.08 0.06 -0.17 0.20 8 1 -0.02 -0.05 0.10 0.00 -0.04 -0.16 0.09 -0.21 0.09 9 1 -0.02 0.05 0.10 0.00 -0.04 0.16 0.08 0.21 0.09 10 1 -0.04 -0.01 -0.02 -0.04 -0.01 -0.08 0.06 0.17 0.19 11 1 -0.31 -0.04 0.25 0.05 -0.01 -0.11 0.05 0.11 -0.21 12 1 -0.31 0.04 0.25 -0.05 -0.01 0.11 0.05 -0.11 -0.21 13 6 -0.01 0.04 -0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 14 1 -0.37 0.12 0.21 -0.16 0.07 0.04 0.07 0.11 -0.40 15 6 0.02 0.02 -0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 16 1 0.29 -0.01 -0.16 0.33 0.03 -0.25 0.10 -0.03 -0.09 17 6 0.02 -0.02 -0.03 -0.14 0.02 0.17 -0.02 -0.01 0.00 18 1 0.29 0.01 -0.16 -0.33 0.03 0.25 0.10 0.03 -0.09 19 6 -0.07 0.01 0.06 -0.33 0.03 0.26 0.03 0.00 -0.02 20 6 -0.07 -0.01 0.06 0.33 0.03 -0.26 0.03 0.00 -0.02 21 8 0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 22 8 0.01 0.00 -0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 23 8 0.01 0.00 -0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.2964 926.2022 937.8898 Red. masses -- 1.1942 7.1332 1.7703 Frc consts -- 0.5665 3.6053 0.9175 IR Inten -- 4.4140 1.1609 0.9687 Raman Activ -- 10.1468 4.0369 16.0231 Depolar (P) -- 0.4462 0.5383 0.7500 Depolar (U) -- 0.6170 0.6998 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.03 0.01 0.02 0.04 -0.04 0.01 2 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 3 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.12 0.05 4 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.02 5 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.08 -0.05 -0.02 6 1 -0.04 0.02 0.00 0.08 0.01 -0.07 0.50 0.21 -0.20 7 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 0.06 -0.09 0.07 8 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 -0.01 -0.09 -0.17 9 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 0.01 -0.09 0.17 10 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 -0.06 -0.09 -0.07 11 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 0.16 -0.06 -0.14 12 1 -0.05 0.06 0.05 -0.19 0.03 0.13 -0.16 -0.06 0.14 13 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 0.03 0.12 -0.05 14 1 -0.04 -0.02 0.00 0.09 -0.01 -0.07 -0.50 0.21 0.20 15 6 0.01 -0.02 0.02 0.27 -0.03 0.28 -0.05 -0.02 0.01 16 1 -0.24 0.02 0.16 0.15 -0.14 0.27 0.09 -0.09 -0.10 17 6 0.01 0.02 0.02 0.27 0.03 0.28 0.05 -0.02 -0.01 18 1 -0.24 -0.02 0.16 0.15 0.14 0.27 -0.09 -0.09 0.10 19 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 20 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 -0.05 -0.01 0.00 21 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.05 0.09 -0.03 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 952.8257 973.8906 1009.8994 Red. masses -- 2.3848 1.2460 7.6753 Frc consts -- 1.2756 0.6963 4.6121 IR Inten -- 3.4061 21.5650 101.6609 Raman Activ -- 1.4821 23.2768 0.1509 Depolar (P) -- 0.7500 0.5499 0.7500 Depolar (U) -- 0.8571 0.7096 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 2 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 3 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 4 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 5 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 6 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 7 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 8 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 9 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 10 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 11 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 12 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 13 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 14 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 15 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 16 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 17 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 18 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 19 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 20 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 21 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 28 29 30 A A A Frequencies -- 1066.0776 1067.3372 1097.1639 Red. masses -- 2.6865 1.7615 2.2154 Frc consts -- 1.7989 1.1823 1.5712 IR Inten -- 7.1987 4.7395 22.3408 Raman Activ -- 10.1468 14.9232 2.8544 Depolar (P) -- 0.2234 0.7500 0.7500 Depolar (U) -- 0.3652 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 -0.05 -0.04 0.02 0.03 0.02 0.04 0.08 2 6 -0.04 -0.16 -0.05 0.04 0.03 -0.03 -0.02 0.04 -0.08 3 6 -0.01 0.13 -0.01 0.00 -0.07 -0.02 -0.01 -0.11 0.02 4 6 0.08 0.12 0.08 0.02 0.03 0.03 -0.02 0.05 0.15 5 6 0.08 -0.12 0.08 -0.02 0.04 -0.04 0.02 0.05 -0.15 6 1 -0.43 0.10 -0.13 0.04 -0.06 -0.13 0.18 -0.07 -0.19 7 1 0.02 -0.25 -0.02 -0.09 0.07 -0.14 0.00 0.07 -0.06 8 1 0.00 -0.20 -0.21 -0.01 0.05 0.17 -0.03 0.05 -0.03 9 1 0.00 0.20 -0.22 0.01 0.05 -0.17 0.03 0.05 0.03 10 1 0.03 0.25 -0.02 0.09 0.07 0.14 0.00 0.07 0.05 11 1 0.11 0.13 0.07 0.07 0.07 -0.03 0.46 0.12 -0.26 12 1 0.11 -0.13 0.07 -0.07 0.08 0.03 -0.46 0.12 0.26 13 6 -0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 -0.11 -0.02 14 1 -0.43 -0.10 -0.13 -0.03 -0.05 0.13 -0.18 -0.06 0.19 15 6 0.01 0.01 -0.01 -0.10 0.03 -0.03 0.05 -0.01 0.01 16 1 -0.09 0.09 0.10 0.41 -0.18 -0.41 -0.14 0.10 0.18 17 6 0.02 -0.01 -0.01 0.09 0.03 0.03 -0.05 -0.01 -0.01 18 1 -0.10 -0.09 0.11 -0.41 -0.18 0.41 0.14 0.10 -0.18 19 6 -0.01 0.00 0.02 0.06 -0.05 0.07 -0.04 0.03 -0.03 20 6 -0.01 0.00 0.01 -0.06 -0.05 -0.07 0.04 0.03 0.03 21 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5001 1149.1010 1161.0217 Red. masses -- 1.4135 1.5521 2.1288 Frc consts -- 1.0382 1.2075 1.6907 IR Inten -- 2.4880 0.1754 27.6132 Raman Activ -- 2.0291 0.2572 0.7475 Depolar (P) -- 0.6959 0.7500 0.7500 Depolar (U) -- 0.8207 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.03 0.08 0.02 0.02 -0.09 -0.01 0.00 2 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 0.09 -0.01 0.00 3 6 -0.04 0.03 0.07 -0.01 -0.06 0.01 -0.02 0.02 0.02 4 6 0.05 -0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 -0.03 5 6 0.05 0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 0.03 6 1 0.39 0.11 -0.15 0.28 0.00 -0.20 0.01 0.02 0.04 7 1 0.01 0.01 0.03 0.12 -0.01 0.16 -0.13 0.05 -0.18 8 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 -0.02 -0.09 0.23 9 1 -0.03 0.15 -0.11 0.00 0.07 0.21 0.02 -0.09 -0.23 10 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 0.13 0.05 0.18 11 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 0.02 0.03 -0.11 12 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 -0.02 0.03 0.11 13 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 0.02 0.02 -0.02 14 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 -0.01 0.02 -0.04 15 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 -0.04 0.10 16 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 0.57 0.07 -0.03 17 6 -0.03 0.02 0.01 -0.01 -0.02 -0.04 -0.03 -0.04 -0.10 18 1 0.14 0.22 -0.21 -0.23 0.00 0.03 -0.57 0.07 0.03 19 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.08 -0.10 20 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.08 0.08 0.10 21 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1166.1428 1182.1360 1189.0892 Red. masses -- 1.5247 1.5742 1.6789 Frc consts -- 1.2216 1.2961 1.3986 IR Inten -- 27.6591 15.3935 2.5828 Raman Activ -- 29.1421 1.6036 8.9151 Depolar (P) -- 0.2226 0.7500 0.4797 Depolar (U) -- 0.3642 0.8571 0.6483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.10 0.00 -0.03 0.01 -0.09 0.03 2 6 -0.01 -0.05 -0.03 -0.10 0.00 0.03 0.01 0.09 0.03 3 6 0.02 -0.01 0.05 0.07 0.01 -0.07 -0.07 0.00 -0.02 4 6 -0.02 -0.04 -0.03 -0.03 -0.02 0.05 0.06 0.10 0.01 5 6 -0.02 0.04 -0.03 0.03 -0.02 -0.05 0.06 -0.10 0.01 6 1 0.16 -0.01 0.14 -0.34 -0.07 0.20 0.14 0.07 -0.38 7 1 0.02 -0.02 0.02 0.16 -0.09 0.23 0.01 0.24 0.09 8 1 -0.01 -0.10 -0.08 0.04 0.11 -0.24 -0.01 0.04 0.04 9 1 -0.01 0.10 -0.08 -0.04 0.11 0.24 -0.01 -0.04 0.04 10 1 0.02 0.02 0.02 -0.16 -0.09 -0.23 0.01 -0.24 0.09 11 1 -0.01 -0.14 0.03 0.19 0.02 -0.14 -0.19 0.33 0.04 12 1 -0.01 0.14 0.03 -0.20 0.02 0.14 -0.19 -0.33 0.04 13 6 0.02 0.01 0.05 -0.07 0.01 0.07 -0.07 0.00 -0.02 14 1 0.16 0.01 0.14 0.34 -0.07 -0.20 0.13 -0.07 -0.38 15 6 -0.02 0.08 -0.03 -0.03 0.00 0.04 -0.02 0.03 -0.01 16 1 0.20 0.54 0.24 0.28 -0.04 -0.12 0.13 0.24 0.09 17 6 -0.02 -0.08 -0.03 0.03 0.00 -0.04 -0.02 -0.03 -0.01 18 1 0.20 -0.54 0.24 -0.28 -0.04 0.12 0.14 -0.24 0.09 19 6 0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 20 6 0.04 0.02 0.04 0.00 0.01 0.02 0.02 0.01 0.01 21 8 -0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 -0.02 22 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3228 1303.2798 1317.4688 Red. masses -- 1.2205 2.0986 1.5846 Frc consts -- 1.2047 2.1002 1.6206 IR Inten -- 1.1544 221.6379 114.4735 Raman Activ -- 9.8142 61.2723 10.8028 Depolar (P) -- 0.7500 0.2229 0.2193 Depolar (U) -- 0.8571 0.3645 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 2 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 3 6 0.05 -0.04 0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 4 6 -0.03 0.04 -0.02 0.03 -0.05 0.02 0.00 0.02 0.00 5 6 0.03 0.04 0.02 0.03 0.05 0.02 0.00 -0.02 0.00 6 1 0.29 -0.06 0.47 -0.19 0.03 -0.31 0.16 -0.03 0.34 7 1 0.01 -0.09 -0.02 -0.02 -0.06 -0.05 0.04 -0.04 0.04 8 1 -0.01 -0.03 -0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 9 1 0.01 -0.03 0.03 0.04 -0.19 0.14 -0.05 0.25 -0.17 10 1 -0.01 -0.09 0.02 -0.02 0.06 -0.05 0.04 0.04 0.04 11 1 -0.17 0.35 -0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 12 1 0.17 0.35 0.14 0.17 0.41 0.17 -0.15 -0.34 -0.13 13 6 -0.05 -0.04 -0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 14 1 -0.29 -0.06 -0.47 -0.19 -0.03 -0.31 0.16 0.03 0.34 15 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 16 1 -0.01 -0.02 -0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 17 6 0.00 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 18 1 0.01 -0.02 0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 19 6 0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 20 6 -0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 21 8 0.00 0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1380.0238 1407.6170 1419.9632 Red. masses -- 1.1121 1.8136 1.0864 Frc consts -- 1.2479 2.1172 1.2906 IR Inten -- 4.9781 21.8679 1.5979 Raman Activ -- 8.6106 31.5559 3.9263 Depolar (P) -- 0.5575 0.2894 0.7500 Depolar (U) -- 0.7159 0.4489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.01 0.09 -0.06 0.05 -0.01 0.00 2 6 0.04 -0.01 -0.01 -0.01 -0.09 -0.06 -0.05 -0.01 0.00 3 6 -0.04 0.01 0.02 0.05 0.00 0.09 -0.03 0.00 0.02 4 6 0.00 0.01 -0.01 -0.05 0.07 -0.06 0.00 0.00 -0.01 5 6 0.00 -0.01 -0.01 -0.05 -0.07 -0.06 0.00 0.00 0.01 6 1 0.13 0.03 0.08 -0.04 0.00 -0.05 0.01 0.01 -0.01 7 1 -0.13 -0.42 -0.35 0.04 0.29 0.16 -0.06 -0.42 -0.20 8 1 0.07 0.23 0.22 0.09 0.43 0.29 0.09 0.48 0.19 9 1 0.07 -0.23 0.22 0.09 -0.43 0.29 -0.09 0.48 -0.19 10 1 -0.13 0.42 -0.35 0.04 -0.29 0.16 0.06 -0.42 0.20 11 1 -0.08 0.17 -0.06 -0.07 0.11 -0.07 0.02 -0.04 0.00 12 1 -0.08 -0.17 -0.06 -0.07 -0.11 -0.07 -0.02 -0.04 0.00 13 6 -0.04 -0.01 0.02 0.05 0.00 0.09 0.03 0.00 -0.02 14 1 0.13 -0.03 0.08 -0.04 0.00 -0.05 -0.01 0.01 0.01 15 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.00 0.00 -0.01 16 1 0.08 0.04 0.01 -0.17 -0.12 -0.06 0.01 0.04 0.02 17 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.00 0.00 0.01 18 1 0.08 -0.04 0.01 -0.17 0.12 -0.06 -0.01 0.04 -0.02 19 6 0.01 0.00 0.00 0.02 -0.02 0.04 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3370 1515.0376 1529.0183 Red. masses -- 1.5288 1.3794 1.4034 Frc consts -- 1.9341 1.8654 1.9331 IR Inten -- 4.8829 7.4887 1.1153 Raman Activ -- 1.6432 0.3267 0.3162 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 2 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 4 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 6 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 7 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.03 8 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 9 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 10 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 11 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 12 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 13 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 14 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 15 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 17 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.4909 1600.9184 1655.4902 Red. masses -- 2.3404 1.7033 3.6750 Frc consts -- 3.2936 2.5720 5.9341 IR Inten -- 31.2638 4.0385 7.2430 Raman Activ -- 92.7442 5.2808 5.9771 Depolar (P) -- 0.2792 0.4932 0.7430 Depolar (U) -- 0.4365 0.6606 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.01 0.04 0.01 0.01 0.05 0.02 2 6 0.01 0.07 0.00 0.01 -0.04 0.01 0.01 -0.05 0.02 3 6 0.00 -0.06 0.06 -0.08 0.00 -0.11 -0.05 0.09 -0.05 4 6 -0.03 0.08 -0.02 0.02 0.09 0.03 0.08 -0.22 0.05 5 6 -0.03 -0.08 -0.02 0.02 -0.09 0.03 0.07 0.22 0.05 6 1 0.02 -0.03 -0.22 0.31 0.00 0.42 -0.07 0.09 0.00 7 1 -0.02 -0.31 -0.19 -0.01 0.13 0.07 -0.17 0.23 -0.05 8 1 -0.07 -0.21 -0.10 0.06 0.15 0.10 0.15 0.22 -0.10 9 1 -0.07 0.21 -0.10 0.06 -0.15 0.10 0.15 -0.22 -0.10 10 1 -0.02 0.31 -0.19 -0.01 -0.13 0.07 -0.17 -0.23 -0.04 11 1 0.11 -0.19 0.06 0.20 -0.26 0.17 -0.19 0.28 -0.12 12 1 0.11 0.19 0.06 0.20 0.26 0.16 -0.19 -0.28 -0.12 13 6 0.00 0.06 0.06 -0.08 0.00 -0.11 -0.05 -0.09 -0.05 14 1 0.02 0.03 -0.22 0.31 0.00 0.42 -0.07 -0.09 0.00 15 6 0.05 0.19 0.00 0.01 0.05 0.00 0.01 0.21 0.02 16 1 -0.30 -0.16 -0.17 -0.05 -0.02 -0.04 -0.13 -0.10 -0.21 17 6 0.05 -0.19 0.00 0.01 -0.05 0.00 0.01 -0.21 0.02 18 1 -0.30 0.16 -0.17 -0.05 0.02 -0.04 -0.13 0.10 -0.21 19 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.02 20 6 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.02 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 49 50 51 A A A Frequencies -- 1669.4327 1702.8709 1725.1919 Red. masses -- 1.1685 1.1367 2.6350 Frc consts -- 1.9187 1.9421 4.6207 IR Inten -- 17.5019 6.2611 14.1770 Raman Activ -- 14.0453 19.3612 12.3523 Depolar (P) -- 0.7500 0.7006 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 -0.01 -0.02 -0.05 0.01 0.00 0.00 2 6 -0.01 0.04 -0.04 -0.01 0.02 -0.05 -0.01 0.00 0.00 3 6 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.11 -0.07 0.12 4 6 -0.03 0.03 -0.03 0.01 -0.03 0.01 -0.13 0.10 -0.12 5 6 0.03 0.03 0.03 0.01 0.03 0.01 0.13 0.10 0.12 6 1 -0.03 -0.02 -0.04 0.00 0.02 0.01 -0.12 -0.09 -0.20 7 1 0.35 -0.23 0.23 0.35 -0.19 0.25 -0.18 0.09 -0.15 8 1 -0.22 -0.19 0.40 -0.21 -0.16 0.44 0.09 0.03 -0.32 9 1 0.22 -0.19 -0.40 -0.21 0.16 0.44 -0.09 0.03 0.32 10 1 -0.35 -0.23 -0.23 0.35 0.19 0.25 0.18 0.09 0.15 11 1 0.03 -0.13 0.02 -0.03 0.04 -0.01 0.10 -0.42 0.05 12 1 -0.03 -0.13 -0.02 -0.03 -0.04 -0.01 -0.10 -0.42 -0.05 13 6 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 -0.11 -0.07 -0.12 14 1 0.03 -0.02 0.04 0.00 -0.02 0.01 0.12 -0.09 0.20 15 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6148 2064.4441 3206.8692 Red. masses -- 12.7058 12.3337 1.0742 Frc consts -- 29.3664 30.9705 6.5088 IR Inten -- 637.8901 229.9263 9.0444 Raman Activ -- 34.3221 96.4114 54.1736 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 3 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 1 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.48 0.21 -0.46 8 1 -0.01 0.03 0.04 -0.01 -0.04 -0.02 -0.10 0.03 -0.01 9 1 0.01 0.03 -0.04 -0.01 0.04 -0.02 0.10 0.03 0.01 10 1 -0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.48 0.21 0.46 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.04 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 15 6 -0.02 -0.05 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 16 1 0.05 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 17 6 0.02 -0.05 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 18 1 -0.05 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 19 6 0.22 0.51 0.16 0.19 0.54 0.14 0.00 0.00 0.00 20 6 -0.22 0.51 -0.16 0.19 -0.54 0.14 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 -0.13 -0.34 -0.09 -0.11 -0.32 -0.08 0.00 0.00 0.00 23 8 0.13 -0.34 0.09 -0.11 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0710 3289.9272 3304.5595 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5743 6.9397 7.0221 IR Inten -- 20.7267 3.3013 7.8839 Raman Activ -- 182.1638 18.4275 38.7088 Depolar (P) -- 0.1831 0.7500 0.5745 Depolar (U) -- 0.3095 0.8571 0.7297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 2 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 7 1 0.47 0.20 -0.46 0.05 0.03 -0.06 0.09 0.05 -0.10 8 1 -0.15 0.05 -0.03 0.62 -0.24 0.19 0.62 -0.25 0.19 9 1 -0.15 -0.05 -0.03 -0.63 -0.25 -0.19 0.61 0.25 0.18 10 1 0.47 -0.20 -0.46 -0.05 0.03 0.06 0.09 -0.05 -0.10 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.01 0.04 0.00 -0.01 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3933 3350.4019 3362.7682 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1665 4.0934 10.0556 Raman Activ -- 48.9521 88.7635 19.7058 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 4 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 5 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 6 1 0.04 -0.32 -0.04 -0.07 0.54 0.06 -0.08 0.61 0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 9 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.33 0.31 0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 12 1 -0.33 0.31 -0.44 -0.23 0.22 -0.31 -0.17 0.16 -0.23 13 6 0.00 0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 14 1 -0.04 -0.32 0.04 -0.07 -0.54 0.06 0.08 0.61 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.0038 3469.9930 3487.6006 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7393 7.8859 IR Inten -- 13.0587 0.1230 1.2545 Raman Activ -- 212.4100 42.8353 73.3706 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.44 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.44 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.22 -0.42 0.52 0.22 -0.42 0.52 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 -0.22 -0.42 -0.52 0.22 0.42 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.105252003.320132628.59193 X 1.00000 -0.00002 0.00152 Y 0.00002 1.00000 0.00002 Z -0.00152 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20227 0.90088 0.68658 1 imaginary frequencies ignored. Zero-point vibrational energy 513156.1 (Joules/Mol) 122.64725 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.08 189.12 223.09 277.13 331.08 (Kelvin) 378.84 381.60 580.23 627.58 696.08 846.15 891.18 914.01 933.60 986.66 1138.80 1166.00 1178.94 1219.76 1239.21 1291.01 1332.60 1349.41 1370.90 1401.21 1453.02 1533.85 1535.66 1578.57 1606.39 1653.30 1670.45 1677.82 1700.83 1710.83 1862.24 1875.13 1895.54 1985.54 2025.24 2043.01 2108.29 2179.80 2199.91 2223.61 2303.36 2381.88 2401.94 2450.05 2482.16 2849.66 2970.27 4613.96 4644.47 4733.47 4754.52 4804.64 4820.47 4838.27 4852.99 4992.54 5017.87 Zero-point correction= 0.195451 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205855 Thermal correction to Gibbs Free Energy= 0.159901 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397736 Sum of electronic and thermal Free Energies= -605.443690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.583 37.054 96.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.092 24.832 Vibration 1 0.595 1.980 5.141 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282256D-73 -73.549356 -169.353652 Total V=0 0.224696D+17 16.351595 37.650940 Vib (Bot) 0.300289D-87 -87.522461 -201.527914 Vib (Bot) 1 0.487294D+01 0.687791 1.583698 Vib (Bot) 2 0.155043D+01 0.190451 0.438530 Vib (Bot) 3 0.130576D+01 0.115862 0.266783 Vib (Bot) 4 0.103806D+01 0.016222 0.037352 Vib (Bot) 5 0.855872D+00 -0.067591 -0.155635 Vib (Bot) 6 0.736449D+00 -0.132858 -0.305916 Vib (Bot) 7 0.730434D+00 -0.136419 -0.314117 Vib (Bot) 8 0.440901D+00 -0.355659 -0.818935 Vib (Bot) 9 0.397523D+00 -0.400637 -0.922501 Vib (Bot) 10 0.344568D+00 -0.462725 -1.065464 Vib (Bot) 11 0.256999D+00 -0.590068 -1.358682 Vib (Bot) 12 0.236247D+00 -0.626634 -1.442878 Vib (V=0) 0.239051D+03 2.378491 5.476677 Vib (V=0) 1 0.539853D+01 0.732275 1.686126 Vib (V=0) 2 0.212906D+01 0.328187 0.755679 Vib (V=0) 3 0.189821D+01 0.278345 0.640913 Vib (V=0) 4 0.165220D+01 0.218063 0.502108 Vib (V=0) 5 0.149122D+01 0.173542 0.399594 Vib (V=0) 6 0.139014D+01 0.143060 0.329407 Vib (V=0) 7 0.138517D+01 0.141504 0.325826 Vib (V=0) 8 0.116663D+01 0.066933 0.154118 Vib (V=0) 9 0.113877D+01 0.056435 0.129947 Vib (V=0) 10 0.110723D+01 0.044237 0.101860 Vib (V=0) 11 0.106218D+01 0.026199 0.060325 Vib (V=0) 12 0.105300D+01 0.022430 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100644D+07 6.002789 13.821932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020164 -0.000014800 -0.000011780 2 6 -0.000004764 -0.000000325 0.000001728 3 6 -0.000016836 0.000010323 -0.000006094 4 6 -0.000010222 -0.000008870 0.000028913 5 6 0.000021784 -0.000006830 -0.000004208 6 1 0.000005049 -0.000001841 -0.000001404 7 1 0.000000222 -0.000002919 -0.000003415 8 1 0.000005175 -0.000007777 0.000006515 9 1 0.000002808 0.000013851 -0.000003077 10 1 0.000007964 0.000010005 0.000001234 11 1 -0.000006563 -0.000000625 -0.000004156 12 1 0.000001322 0.000002039 -0.000002546 13 6 -0.000016959 0.000016772 -0.000018954 14 1 -0.000000476 -0.000001570 -0.000000061 15 6 0.000012178 -0.000019127 0.000011583 16 1 -0.000007205 -0.000005002 -0.000001652 17 6 0.000025430 -0.000004447 -0.000028690 18 1 0.000003792 0.000002234 -0.000001586 19 6 -0.000009611 0.000007690 -0.000002910 20 6 -0.000006662 -0.000010910 -0.000025824 21 8 0.000003764 0.000007053 0.000032896 22 8 0.000005573 -0.000006591 0.000002896 23 8 0.000004402 0.000021664 0.000030592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032896 RMS 0.000012169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035938 RMS 0.000009711 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.24968 0.00044 0.00395 0.00795 0.01199 Eigenvalues --- 0.01419 0.01506 0.02169 0.02230 0.02532 Eigenvalues --- 0.02691 0.02958 0.03190 0.03340 0.04125 Eigenvalues --- 0.04357 0.04592 0.04740 0.05716 0.05915 Eigenvalues --- 0.06800 0.07441 0.08487 0.08905 0.09782 Eigenvalues --- 0.11093 0.12005 0.12229 0.13368 0.13713 Eigenvalues --- 0.14515 0.15564 0.17341 0.18471 0.19973 Eigenvalues --- 0.21410 0.21963 0.23172 0.24767 0.25663 Eigenvalues --- 0.27828 0.28315 0.30604 0.32105 0.35407 Eigenvalues --- 0.36494 0.36672 0.37171 0.37722 0.39757 Eigenvalues --- 0.39805 0.39853 0.39924 0.42043 0.42644 Eigenvalues --- 0.42693 0.45358 0.50708 0.53780 0.58452 Eigenvalues --- 0.84269 0.95035 1.02913 Eigenvectors required to have negative eigenvalues: R19 R10 D45 R13 R8 1 -0.28822 0.28278 -0.25039 -0.22008 -0.21594 D59 A23 R15 D49 A44 1 -0.18988 0.18611 0.18238 -0.16852 0.16295 Angle between quadratic step and forces= 86.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030598 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94578 -0.00001 0.00000 -0.00002 -0.00002 2.94575 R2 2.03902 -0.00002 0.00000 -0.00005 -0.00005 2.03897 R3 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R4 2.87014 0.00000 0.00000 0.00002 0.00002 2.87016 R5 2.87016 0.00001 0.00000 -0.00001 -0.00001 2.87016 R6 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R7 2.03898 -0.00002 0.00000 0.00000 0.00000 2.03897 R8 2.58905 0.00000 0.00000 -0.00005 -0.00005 2.58899 R9 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R10 2.64105 -0.00002 0.00000 0.00002 0.00002 2.64107 R11 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R12 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R13 2.58905 -0.00001 0.00000 -0.00005 -0.00005 2.58899 R14 5.08013 -0.00001 0.00000 -0.00082 -0.00082 5.07931 R15 6.34782 -0.00002 0.00000 -0.00187 -0.00187 6.34595 R16 7.96921 0.00000 0.00000 -0.00227 -0.00227 7.96694 R17 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R18 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R19 2.59487 0.00002 0.00000 -0.00003 -0.00003 2.59484 R20 2.79954 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.79958 -0.00002 0.00000 -0.00006 -0.00006 2.79951 R23 2.63719 -0.00001 0.00000 -0.00004 -0.00004 2.63715 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.63712 0.00001 0.00000 0.00003 0.00003 2.63715 R26 2.25101 -0.00003 0.00000 -0.00003 -0.00003 2.25098 A1 1.94905 0.00001 0.00000 -0.00002 -0.00002 1.94903 A2 1.89414 -0.00001 0.00000 -0.00006 -0.00006 1.89408 A3 1.96501 0.00000 0.00000 0.00003 0.00003 1.96504 A4 1.85443 0.00001 0.00000 0.00008 0.00008 1.85452 A5 1.94440 -0.00001 0.00000 0.00004 0.00004 1.94444 A6 1.84987 0.00000 0.00000 -0.00008 -0.00008 1.84978 A7 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A8 1.89406 0.00000 0.00000 0.00001 0.00001 1.89408 A9 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A10 1.84977 0.00001 0.00000 0.00001 0.00001 1.84978 A11 1.94439 0.00000 0.00000 0.00005 0.00005 1.94444 A12 1.85457 0.00000 0.00000 -0.00005 -0.00005 1.85452 A13 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A14 2.02427 0.00000 0.00000 0.00002 0.00002 2.02428 A15 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A16 2.07673 0.00000 0.00000 0.00005 0.00005 2.07678 A17 2.09588 -0.00001 0.00000 -0.00004 -0.00004 2.09583 A18 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08352 A19 2.08355 0.00000 0.00000 -0.00004 -0.00004 2.08352 A20 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A21 2.09581 0.00000 0.00000 0.00002 0.00002 2.09583 A22 2.16024 -0.00003 0.00000 0.00005 0.00005 2.16029 A23 1.51963 -0.00002 0.00000 0.00032 0.00032 1.51995 A24 1.53263 -0.00002 0.00000 0.00034 0.00034 1.53297 A25 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A26 2.02432 0.00000 0.00000 -0.00003 -0.00003 2.02428 A27 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A28 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A29 2.08973 -0.00001 0.00000 -0.00004 -0.00004 2.08969 A30 1.88503 0.00001 0.00000 0.00004 0.00004 1.88507 A31 2.20944 0.00001 0.00000 0.00007 0.00007 2.20951 A32 1.88508 0.00000 0.00000 -0.00001 -0.00001 1.88507 A33 2.08964 0.00000 0.00000 0.00006 0.00006 2.08969 A34 1.86175 -0.00001 0.00000 -0.00003 -0.00003 1.86172 A35 2.28815 0.00001 0.00000 0.00001 0.00001 2.28816 A36 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A37 1.42397 -0.00002 0.00000 0.00031 0.00031 1.42428 A38 0.85514 -0.00002 0.00000 -0.00005 -0.00005 0.85509 A39 1.86172 -0.00001 0.00000 0.00000 0.00000 1.86172 A40 2.28825 -0.00001 0.00000 -0.00008 -0.00008 2.28816 A41 2.13304 0.00002 0.00000 0.00008 0.00008 2.13313 A42 1.92327 0.00001 0.00000 0.00001 0.00001 1.92328 A43 0.53880 0.00000 0.00000 0.00030 0.00030 0.53910 A44 1.12503 -0.00002 0.00000 0.00037 0.00037 1.12540 D1 2.20295 -0.00001 0.00000 -0.00021 -0.00021 2.20275 D2 -2.03827 -0.00001 0.00000 -0.00019 -0.00019 -2.03846 D3 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D4 -2.04182 0.00000 0.00000 -0.00016 -0.00016 -2.04198 D5 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D6 2.03867 0.00000 0.00000 -0.00021 -0.00021 2.03846 D7 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D8 2.04224 0.00000 0.00000 -0.00026 -0.00026 2.04198 D9 -2.20242 0.00000 0.00000 -0.00033 -0.00033 -2.20275 D10 -0.75981 0.00000 0.00000 -0.00009 -0.00009 -0.75990 D11 -0.53999 0.00000 0.00000 0.00002 0.00002 -0.53997 D12 -2.82213 0.00000 0.00000 -0.00006 -0.00006 -2.82219 D13 -2.60231 -0.00001 0.00000 0.00005 0.00005 -2.60226 D14 1.45410 0.00000 0.00000 -0.00003 -0.00003 1.45408 D15 1.67392 -0.00001 0.00000 0.00009 0.00009 1.67401 D16 -0.57355 0.00000 0.00000 0.00022 0.00022 -0.57334 D17 2.97646 0.00000 0.00000 0.00019 0.00019 2.97665 D18 -2.77873 -0.00001 0.00000 0.00018 0.00018 -2.77855 D19 0.77129 0.00000 0.00000 0.00015 0.00015 0.77144 D20 1.49469 -0.00001 0.00000 0.00011 0.00011 1.49480 D21 -1.23848 0.00000 0.00000 0.00008 0.00008 -1.23840 D22 0.57323 0.00000 0.00000 0.00010 0.00010 0.57334 D23 -2.97687 0.00000 0.00000 0.00022 0.00022 -2.97665 D24 -1.49488 0.00000 0.00000 0.00009 0.00009 -1.49480 D25 1.23820 0.00000 0.00000 0.00020 0.00020 1.23840 D26 2.77844 0.00000 0.00000 0.00011 0.00011 2.77855 D27 -0.77167 0.00000 0.00000 0.00023 0.00023 -0.77144 D28 1.81928 0.00001 0.00000 -0.00058 -0.00058 1.81870 D29 -0.39469 0.00001 0.00000 -0.00059 -0.00059 -0.39528 D30 -2.40159 0.00001 0.00000 -0.00060 -0.00060 -2.40220 D31 -0.60981 0.00000 0.00000 0.00017 0.00017 -0.60964 D32 2.78102 0.00000 0.00000 0.00020 0.00020 2.78123 D33 2.95707 0.00000 0.00000 0.00005 0.00005 2.95712 D34 0.06471 0.00000 0.00000 0.00008 0.00008 0.06480 D35 -2.89399 0.00000 0.00000 -0.00012 -0.00012 -2.89411 D36 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D37 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D38 2.89440 -0.00001 0.00000 -0.00029 -0.00029 2.89411 D39 0.60958 0.00001 0.00000 0.00005 0.00005 0.60964 D40 -2.95719 0.00000 0.00000 0.00007 0.00007 -2.95712 D41 -2.78113 0.00000 0.00000 -0.00010 -0.00010 -2.78123 D42 -0.06472 0.00000 0.00000 -0.00008 -0.00008 -0.06480 D43 -1.37371 0.00001 0.00000 0.00031 0.00031 -1.37340 D44 -0.93024 0.00001 0.00000 0.00052 0.00052 -0.92973 D45 -0.77728 0.00004 0.00000 0.00011 0.00011 -0.77717 D46 -2.88651 0.00002 0.00000 0.00042 0.00042 -2.88610 D47 0.95415 0.00002 0.00000 -0.00027 -0.00027 0.95388 D48 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D49 -2.66983 0.00000 0.00000 -0.00021 -0.00021 -2.67004 D50 2.66989 0.00000 0.00000 0.00015 0.00015 2.67004 D51 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D52 2.77838 0.00000 0.00000 0.00022 0.00022 2.77860 D53 -0.38327 -0.00001 0.00000 0.00009 0.00009 -0.38318 D54 0.07036 0.00000 0.00000 0.00010 0.00010 0.07046 D55 -3.09130 -0.00001 0.00000 -0.00002 -0.00002 -3.09132 D56 -0.81327 0.00002 0.00000 -0.00005 -0.00005 -0.81332 D57 -0.07054 -0.00001 0.00000 0.00008 0.00008 -0.07046 D58 3.09120 0.00000 0.00000 0.00012 0.00012 3.09132 D59 2.76201 0.00002 0.00000 -0.00029 -0.00029 2.76172 D60 -2.77844 -0.00001 0.00000 -0.00016 -0.00016 -2.77860 D61 0.38330 0.00000 0.00000 -0.00013 -0.00013 0.38318 D62 -0.11723 -0.00001 0.00000 -0.00005 -0.00005 -0.11728 D63 3.04223 0.00000 0.00000 0.00006 0.00006 3.04229 D64 1.20708 -0.00002 0.00000 0.00042 0.00042 1.20750 D65 0.11730 0.00001 0.00000 -0.00002 -0.00002 0.11728 D66 -3.04224 0.00000 0.00000 -0.00005 -0.00005 -3.04229 D67 1.68953 -0.00002 0.00000 -0.00022 -0.00022 1.68931 D68 -1.42925 -0.00001 0.00000 -0.00018 -0.00018 -1.42943 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.265697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5588 -DE/DX = 0.0 ! ! R2 R(1,9) 1.079 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5188 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,8) 1.079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R9 R(3,6) 1.074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0731 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0731 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3701 -DE/DX = 0.0 ! ! R14 R(8,23) 2.6883 -DE/DX = 0.0 ! ! R15 R(9,20) 3.3591 -DE/DX = 0.0 ! ! R16 R(9,23) 4.2171 -DE/DX = 0.0 ! ! R17 R(13,14) 1.074 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0633 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3731 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4815 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4815 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R26 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.6721 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5261 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.5865 -DE/DX = 0.0 ! ! A4 A(9,1,10) 106.2513 -DE/DX = 0.0 ! ! A5 A(9,1,13) 111.4058 -DE/DX = 0.0 ! ! A6 A(10,1,13) 105.9895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5892 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.5219 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.6723 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.9839 -DE/DX = 0.0 ! ! A11 A(3,2,8) 111.4051 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2588 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6026 -DE/DX = 0.0 ! ! A14 A(2,3,6) 115.9819 -DE/DX = 0.0 ! ! A15 A(4,3,6) 120.0579 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.9876 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.0848 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.3778 -DE/DX = 0.0 ! ! A19 A(4,5,12) 119.3789 -DE/DX = 0.0 ! ! A20 A(4,5,13) 118.9918 -DE/DX = 0.0 ! ! A21 A(12,5,13) 120.0811 -DE/DX = 0.0 ! ! A22 A(2,8,23) 123.7727 -DE/DX = 0.0 ! ! A23 A(1,9,20) 87.0685 -DE/DX = 0.0 ! ! A24 A(1,9,23) 87.813 -DE/DX = 0.0 ! ! A25 A(1,13,5) 119.6018 -DE/DX = 0.0 ! ! A26 A(1,13,14) 115.9847 -DE/DX = 0.0 ! ! A27 A(5,13,14) 120.0579 -DE/DX = 0.0 ! ! A28 A(16,15,17) 126.5927 -DE/DX = 0.0 ! ! A29 A(16,15,19) 119.7328 -DE/DX = 0.0 ! ! A30 A(17,15,19) 108.0043 -DE/DX = 0.0 ! ! A31 A(15,17,18) 126.5918 -DE/DX = 0.0 ! ! A32 A(15,17,20) 108.0071 -DE/DX = 0.0 ! ! A33 A(18,17,20) 119.7274 -DE/DX = 0.0 ! ! A34 A(15,19,21) 106.6705 -DE/DX = 0.0 ! ! A35 A(15,19,22) 131.1012 -DE/DX = 0.0 ! ! A36 A(21,19,22) 122.2184 -DE/DX = 0.0 ! ! A37 A(9,20,17) 81.5876 -DE/DX = 0.0 ! ! A38 A(9,20,21) 48.9959 -DE/DX = 0.0 ! ! A39 A(17,20,21) 106.6688 -DE/DX = 0.0 ! ! A40 A(17,20,23) 131.1069 -DE/DX = 0.0 ! ! A41 A(21,20,23) 122.2144 -DE/DX = 0.0 ! ! A42 A(19,21,20) 110.1955 -DE/DX = 0.0 ! ! A43 A(8,23,9) 30.8711 -DE/DX = 0.0 ! ! A44 A(8,23,20) 64.4595 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 126.22 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -116.7844 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 0.0147 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -116.9876 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 0.008 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 116.8071 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 0.016 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 117.0116 -DE/DX = 0.0 ! ! D9 D(13,1,2,8) -126.1893 -DE/DX = 0.0 ! ! D10 D(2,1,9,20) -43.534 -DE/DX = 0.0 ! ! D11 D(2,1,9,23) -30.9393 -DE/DX = 0.0 ! ! D12 D(10,1,9,20) -161.6963 -DE/DX = 0.0 ! ! D13 D(10,1,9,23) -149.1016 -DE/DX = 0.0 ! ! D14 D(13,1,9,20) 83.314 -DE/DX = 0.0 ! ! D15 D(13,1,9,23) 95.9087 -DE/DX = 0.0 ! ! D16 D(2,1,13,5) -32.8621 -DE/DX = 0.0 ! ! D17 D(2,1,13,14) 170.5388 -DE/DX = 0.0 ! ! D18 D(9,1,13,5) -159.2094 -DE/DX = 0.0 ! ! D19 D(9,1,13,14) 44.1915 -DE/DX = 0.0 ! ! D20 D(10,1,13,5) 85.6392 -DE/DX = 0.0 ! ! D21 D(10,1,13,14) -70.9599 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.8438 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -170.5622 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -85.6504 -DE/DX = 0.0 ! ! D25 D(7,2,3,6) 70.9436 -DE/DX = 0.0 ! ! D26 D(8,2,3,4) 159.1928 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -44.2132 -DE/DX = 0.0 ! ! D28 D(1,2,8,23) 104.237 -DE/DX = 0.0 ! ! D29 D(3,2,8,23) -22.6141 -DE/DX = 0.0 ! ! D30 D(7,2,8,23) -137.6011 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -34.9394 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 159.3409 -DE/DX = 0.0 ! ! D33 D(6,3,4,5) 169.4276 -DE/DX = 0.0 ! ! D34 D(6,3,4,11) 3.7079 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) -165.8134 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 0.0149 -DE/DX = 0.0 ! ! D37 D(11,4,5,12) 0.0086 -DE/DX = 0.0 ! ! D38 D(11,4,5,13) 165.8369 -DE/DX = 0.0 ! ! D39 D(4,5,13,1) 34.9264 -DE/DX = 0.0 ! ! D40 D(4,5,13,14) -169.4346 -DE/DX = 0.0 ! ! D41 D(12,5,13,1) -159.3469 -DE/DX = 0.0 ! ! D42 D(12,5,13,14) -3.7079 -DE/DX = 0.0 ! ! D43 D(2,8,23,9) -78.7077 -DE/DX = 0.0 ! ! D44 D(2,8,23,20) -53.2989 -DE/DX = 0.0 ! ! D45 D(1,9,20,17) -44.5347 -DE/DX = 0.0 ! ! D46 D(1,9,20,21) -165.3851 -DE/DX = 0.0 ! ! D47 D(1,9,23,8) 54.6687 -DE/DX = 0.0 ! ! D48 D(16,15,17,18) -0.0028 -DE/DX = 0.0 ! ! D49 D(16,15,17,20) -152.9699 -DE/DX = 0.0 ! ! D50 D(19,15,17,18) 152.9735 -DE/DX = 0.0 ! ! D51 D(19,15,17,20) 0.0064 -DE/DX = 0.0 ! ! D52 D(16,15,19,21) 159.1895 -DE/DX = 0.0 ! ! D53 D(16,15,19,22) -21.9598 -DE/DX = 0.0 ! ! D54 D(17,15,19,21) 4.0311 -DE/DX = 0.0 ! ! D55 D(17,15,19,22) -177.1183 -DE/DX = 0.0 ! ! D56 D(15,17,20,9) -46.5971 -DE/DX = 0.0 ! ! D57 D(15,17,20,21) -4.0417 -DE/DX = 0.0 ! ! D58 D(15,17,20,23) 177.113 -DE/DX = 0.0 ! ! D59 D(18,17,20,9) 158.2517 -DE/DX = 0.0 ! ! D60 D(18,17,20,21) -159.1929 -DE/DX = 0.0 ! ! D61 D(18,17,20,23) 21.9618 -DE/DX = 0.0 ! ! D62 D(15,19,21,20) -6.7169 -DE/DX = 0.0 ! ! D63 D(22,19,21,20) 174.3068 -DE/DX = 0.0 ! ! D64 D(9,20,21,19) 69.1603 -DE/DX = 0.0 ! ! D65 D(17,20,21,19) 6.7205 -DE/DX = 0.0 ! ! D66 D(23,20,21,19) -174.3077 -DE/DX = 0.0 ! ! D67 D(17,20,23,8) 96.8028 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 15:11:57 2014.