Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12172. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\ Extension PM6 optimisation of product jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Extension PM6 optimisation of product jjr115 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.70898 -0.27344 0. C -0.16574 -0.27344 0. C -0.1658 1.26975 0. C -1.70903 1.26975 -0.00027 H 0.28717 -0.72625 -0.90662 H 0.28713 1.72251 -0.90666 C 0.46232 1.89844 1.2577 C 0.46257 -0.90199 1.25768 O 1.23663 2.88493 1.15359 O 0.45919 -2.15102 1.41086 O 0.16466 1.35934 2.54832 O 1.05186 -0.0634 2.25488 C 1.9865 -0.82298 3.02584 H 1.45979 -1.54343 3.61612 H 2.66437 -1.32698 2.36905 H 2.53469 -0.1669 3.66922 C -0.0795 2.42757 3.46711 H -0.55698 2.04201 4.34361 H 0.84947 2.88392 3.73851 H -0.71368 3.15608 3.00669 H -2.46558 -1.03005 0.00013 H -2.46564 2.02634 -0.00053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,21) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.11 estimate D2E/DX2 ! ! R6 R(2,8) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.5432 estimate D2E/DX2 ! ! R8 R(3,6) 1.11 estimate D2E/DX2 ! ! R9 R(3,7) 1.54 estimate D2E/DX2 ! ! R10 R(4,22) 1.07 estimate D2E/DX2 ! ! R11 R(7,9) 1.2584 estimate D2E/DX2 ! ! R12 R(7,11) 1.43 estimate D2E/DX2 ! ! R13 R(8,10) 1.2584 estimate D2E/DX2 ! ! R14 R(8,12) 1.43 estimate D2E/DX2 ! ! R15 R(11,17) 1.43 estimate D2E/DX2 ! ! R16 R(12,13) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.07 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.07 estimate D2E/DX2 ! ! R22 R(17,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(2,1,21) 134.9992 estimate D2E/DX2 ! ! A3 A(4,1,21) 134.9992 estimate D2E/DX2 ! ! A4 A(1,2,3) 89.9977 estimate D2E/DX2 ! ! A5 A(1,2,5) 114.0807 estimate D2E/DX2 ! ! A6 A(1,2,8) 114.0787 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0763 estimate D2E/DX2 ! ! A8 A(3,2,8) 114.0896 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.5156 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.0022 estimate D2E/DX2 ! ! A11 A(2,3,6) 114.0706 estimate D2E/DX2 ! ! A12 A(2,3,7) 114.093 estimate D2E/DX2 ! ! A13 A(4,3,6) 114.0724 estimate D2E/DX2 ! ! A14 A(4,3,7) 114.0802 estimate D2E/DX2 ! ! A15 A(6,3,7) 109.5196 estimate D2E/DX2 ! ! A16 A(1,4,3) 89.9985 estimate D2E/DX2 ! ! A17 A(1,4,22) 135.0007 estimate D2E/DX2 ! ! A18 A(3,4,22) 135.0007 estimate D2E/DX2 ! ! A19 A(3,7,9) 120.2269 estimate D2E/DX2 ! ! A20 A(3,7,11) 119.8865 estimate D2E/DX2 ! ! A21 A(9,7,11) 119.8865 estimate D2E/DX2 ! ! A22 A(2,8,10) 120.2269 estimate D2E/DX2 ! ! A23 A(2,8,12) 119.8865 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.8865 estimate D2E/DX2 ! ! A25 A(7,11,17) 109.5 estimate D2E/DX2 ! ! A26 A(8,12,13) 109.5 estimate D2E/DX2 ! ! A27 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A28 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A31 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A32 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A33 A(11,17,18) 109.4712 estimate D2E/DX2 ! ! A34 A(11,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(11,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4713 estimate D2E/DX2 ! ! A37 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A38 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -116.53 estimate D2E/DX2 ! ! D3 D(4,1,2,8) 116.5645 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -179.99 estimate D2E/DX2 ! ! D5 D(21,1,2,5) 63.47 estimate D2E/DX2 ! ! D6 D(21,1,2,8) -63.4355 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.01 estimate D2E/DX2 ! ! D8 D(2,1,4,22) 179.99 estimate D2E/DX2 ! ! D9 D(21,1,4,3) 179.99 estimate D2E/DX2 ! ! D10 D(21,1,4,22) -0.01 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.01 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -116.5456 estimate D2E/DX2 ! ! D13 D(1,2,3,7) 116.5393 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 116.5339 estimate D2E/DX2 ! ! D15 D(5,2,3,6) -0.0017 estimate D2E/DX2 ! ! D16 D(5,2,3,7) -126.9168 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -116.5547 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 126.9097 estimate D2E/DX2 ! ! D19 D(8,2,3,7) -0.0054 estimate D2E/DX2 ! ! D20 D(1,2,8,10) 74.7058 estimate D2E/DX2 ! ! D21 D(1,2,8,12) -105.2942 estimate D2E/DX2 ! ! D22 D(3,2,8,10) 176.2283 estimate D2E/DX2 ! ! D23 D(3,2,8,12) -3.7717 estimate D2E/DX2 ! ! D24 D(5,2,8,10) -54.5314 estimate D2E/DX2 ! ! D25 D(5,2,8,12) 125.4686 estimate D2E/DX2 ! ! D26 D(2,3,4,1) 0.01 estimate D2E/DX2 ! ! D27 D(2,3,4,22) -179.99 estimate D2E/DX2 ! ! D28 D(6,3,4,1) 116.544 estimate D2E/DX2 ! ! D29 D(6,3,4,22) -63.456 estimate D2E/DX2 ! ! D30 D(7,3,4,1) -116.5508 estimate D2E/DX2 ! ! D31 D(7,3,4,22) 63.4492 estimate D2E/DX2 ! ! D32 D(2,3,7,9) 137.1632 estimate D2E/DX2 ! ! D33 D(2,3,7,11) -42.8368 estimate D2E/DX2 ! ! D34 D(4,3,7,9) -121.3062 estimate D2E/DX2 ! ! D35 D(4,3,7,11) 58.6938 estimate D2E/DX2 ! ! D36 D(6,3,7,9) 7.9244 estimate D2E/DX2 ! ! D37 D(6,3,7,11) -172.0756 estimate D2E/DX2 ! ! D38 D(3,7,11,17) -136.5901 estimate D2E/DX2 ! ! D39 D(9,7,11,17) 43.4099 estimate D2E/DX2 ! ! D40 D(2,8,12,13) -157.9353 estimate D2E/DX2 ! ! D41 D(10,8,12,13) 22.0647 estimate D2E/DX2 ! ! D42 D(7,11,17,18) 164.5887 estimate D2E/DX2 ! ! D43 D(7,11,17,19) -75.4113 estimate D2E/DX2 ! ! D44 D(7,11,17,20) 44.5887 estimate D2E/DX2 ! ! D45 D(8,12,13,14) -68.6004 estimate D2E/DX2 ! ! D46 D(8,12,13,15) 51.3996 estimate D2E/DX2 ! ! D47 D(8,12,13,16) 171.3996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708984 -0.273438 0.000000 2 6 0 -0.165737 -0.273438 0.000000 3 6 0 -0.165798 1.269753 0.000000 4 6 0 -1.709027 1.269750 -0.000270 5 1 0 0.287171 -0.726251 -0.906615 6 1 0 0.287128 1.722507 -0.906656 7 6 0 0.462323 1.898436 1.257705 8 6 0 0.462568 -0.901986 1.257680 9 8 0 1.236631 2.884933 1.153590 10 8 0 0.459187 -2.151024 1.410860 11 8 0 0.164661 1.359343 2.548316 12 8 0 1.051860 -0.063399 2.254880 13 6 0 1.986502 -0.822981 3.025839 14 1 0 1.459790 -1.543428 3.616120 15 1 0 2.664374 -1.326977 2.369045 16 1 0 2.534690 -0.166897 3.669224 17 6 0 -0.079496 2.427571 3.467105 18 1 0 -0.556976 2.042010 4.343607 19 1 0 0.849474 2.883923 3.738505 20 1 0 -0.713677 3.156085 3.006690 21 1 0 -2.465578 -1.030052 0.000132 22 1 0 -2.465643 2.026342 -0.000535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 C 2.182397 1.543190 0.000000 4 C 1.543187 2.182469 1.543229 0.000000 5 H 2.238666 1.110007 2.238562 2.964841 0.000000 6 H 2.964841 2.238505 1.110024 2.238562 2.448757 7 C 3.318649 2.587144 1.540000 2.586988 3.406455 8 C 2.586982 1.540000 2.587093 3.318840 2.178490 9 O 4.470204 3.643173 2.430306 3.552058 4.264571 10 O 3.196377 2.430306 3.752711 4.288838 2.725850 11 O 3.559555 3.044511 2.571214 3.164494 4.037481 12 O 3.570834 2.571214 2.888679 3.805980 3.319514 13 C 4.807736 3.753643 4.262351 5.214767 4.285006 14 H 4.972960 4.163116 4.861362 5.570785 4.743200 15 H 5.084150 3.838210 4.512788 5.610997 4.091689 16 H 5.611001 4.557067 4.777008 5.791224 5.128598 17 C 4.687377 4.395874 3.656339 4.002326 5.404671 18 H 5.055229 4.937741 4.429032 4.559920 5.995055 19 H 5.521871 4.997599 4.196754 4.809358 5.909880 20 H 4.668238 4.593696 3.591463 3.686569 5.602515 21 H 1.070000 2.421102 3.252397 2.421045 2.914123 22 H 2.421058 3.252469 2.421098 1.070000 3.996965 6 7 8 9 10 6 H 0.000000 7 C 2.178555 0.000000 8 C 3.406331 2.800422 0.000000 9 O 2.549001 1.258400 3.866622 0.000000 10 O 4.517158 4.052356 1.258400 5.102104 0.000000 11 O 3.476164 1.430000 2.620705 2.328477 3.701786 12 O 3.710739 2.278312 1.430000 3.152720 2.328477 13 C 4.983162 3.585461 2.335595 4.220930 2.589314 14 H 5.700611 4.289928 2.639723 5.071906 2.496708 15 H 5.067630 4.060467 2.502738 4.610420 2.541657 16 H 5.436916 3.791534 3.263371 4.162576 3.653037 17 C 4.445370 2.335595 4.032536 2.700690 5.047956 18 H 5.327275 3.253056 4.385149 3.755497 5.216812 19 H 4.821062 2.697303 4.542829 2.613748 5.560661 20 H 4.286144 2.454304 4.572803 2.703924 5.664599 21 H 3.997028 4.327832 3.189337 5.510347 3.435256 22 H 2.913952 3.189437 4.328121 3.971903 5.291224 11 12 13 14 15 11 O 0.000000 12 O 1.702181 0.000000 13 C 2.882650 1.430000 0.000000 14 H 3.353154 2.051796 1.070000 0.000000 15 H 3.673829 2.051796 1.070000 1.747303 0.000000 16 H 3.033626 2.051796 1.070000 1.747303 1.747303 17 C 1.430000 2.992389 3.876746 4.261507 4.778200 18 H 2.051796 3.374001 4.051416 4.177552 5.062219 19 H 2.051796 3.305876 3.942318 4.470895 4.785495 20 H 2.051796 3.747988 4.808774 5.213519 5.649395 21 H 4.372711 4.288435 5.386910 5.361663 5.658297 22 H 3.722905 4.671910 6.090910 6.421252 6.570901 16 17 18 19 20 16 H 0.000000 17 C 3.688644 0.000000 18 H 3.859076 1.070000 0.000000 19 H 3.486009 1.070000 1.747303 0.000000 20 H 4.693938 1.070000 1.747303 1.747303 0.000000 21 H 6.261785 5.446875 5.652088 6.346984 5.443555 22 H 6.578811 4.228381 4.744978 5.070095 3.659112 21 22 21 H 0.000000 22 H 3.056395 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.073178 2.202705 -0.750449 2 6 0 1.114937 1.243503 0.457773 3 6 0 -0.393722 1.470386 0.689959 4 6 0 -0.435421 2.429783 -0.518086 5 1 0 1.759011 1.593042 1.291503 6 1 0 -0.634940 1.953061 1.660006 7 6 0 -1.253724 0.204638 0.517103 8 6 0 1.484042 -0.207149 0.095877 9 8 0 -2.175473 -0.051507 1.334624 10 8 0 2.673080 -0.506519 -0.187205 11 8 0 -1.003999 -0.682671 -0.576158 12 8 0 0.472129 -1.217459 0.081466 13 6 0 1.079165 -2.503263 0.233499 14 1 0 1.646091 -2.735988 -0.643618 15 1 0 1.727246 -2.493302 1.084846 16 1 0 0.318372 -3.242605 0.373028 17 6 0 -2.246609 -1.080862 -1.161191 18 1 0 -2.065453 -1.515195 -2.122147 19 1 0 -2.724231 -1.800010 -0.529050 20 1 0 -2.879927 -0.225326 -1.270129 21 1 0 1.792360 2.561642 -1.456735 22 1 0 -1.195501 3.011477 -0.996428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500216 1.0417030 0.6755290 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.028011795829 4.162508567749 -1.418142422926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.106924832182 2.349880349535 0.865065868750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.744025916146 2.778626206394 1.303833478844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.822826045545 4.591625048356 -0.979041031692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.324049851721 3.010412960460 2.440587878503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.199862571803 3.690749737124 3.136957253163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.369195132805 0.386710155001 0.977183719056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 2.804432288453 -0.391455654914 0.181181612722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -4.111048107654 -0.097333432677 2.522073125616 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 5.051389430826 -0.957182515943 -0.353766902824 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 -1.897282754181 -1.290060322075 -1.088780942206 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 0.892194156220 -2.300663384395 0.153948826815 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 2.039326007036 -4.730481785133 0.441249296315 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 3.110661717994 -5.170267995713 -1.216260896736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 3.264022835514 -4.711657049364 2.050061125392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 0.601636471564 -6.127635436859 0.704920677606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 -4.245475514116 -2.042532369520 -2.194333777663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -3.903140172624 -2.863304445053 -4.010277560826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -5.148050902435 -3.401525498470 -0.999759586756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -5.442274095625 -0.425805365018 -2.400195656411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 3.387070417007 4.840801042429 -2.752830058304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -2.259169242334 5.690866186380 -1.882976495270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5710534639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.793477837584E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9980 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15780 -1.15064 -1.11669 -1.11333 -1.11175 Alpha occ. eigenvalues -- -0.96711 -0.93562 -0.88977 -0.87543 -0.78552 Alpha occ. eigenvalues -- -0.77281 -0.70739 -0.67787 -0.66839 -0.63100 Alpha occ. eigenvalues -- -0.60854 -0.60294 -0.60058 -0.56574 -0.55289 Alpha occ. eigenvalues -- -0.53914 -0.52020 -0.51056 -0.50305 -0.49181 Alpha occ. eigenvalues -- -0.47921 -0.47205 -0.46202 -0.41788 -0.41386 Alpha occ. eigenvalues -- -0.39686 -0.37239 -0.36395 Alpha virt. eigenvalues -- -0.02190 -0.00258 0.00697 0.01088 0.06134 Alpha virt. eigenvalues -- 0.08141 0.08805 0.09493 0.10479 0.11827 Alpha virt. eigenvalues -- 0.12411 0.13286 0.14136 0.15519 0.16138 Alpha virt. eigenvalues -- 0.17343 0.18098 0.19259 0.19778 0.19840 Alpha virt. eigenvalues -- 0.19931 0.20144 0.20475 0.21991 0.22398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15780 -1.15064 -1.11669 -1.11333 -1.11175 1 1 C 1S 0.01460 0.09599 -0.23776 -0.17301 -0.13607 2 1PX 0.00629 -0.02750 0.05881 0.05654 0.05661 3 1PY -0.01232 -0.03464 0.05852 0.03557 0.02310 4 1PZ 0.00594 0.04098 -0.08874 -0.06800 -0.05037 5 2 C 1S 0.06072 0.18661 -0.34347 -0.23685 -0.16280 6 1PX 0.03183 -0.03372 0.04988 0.08437 0.10512 7 1PY -0.05097 -0.03511 -0.02543 -0.04494 -0.04484 8 1PZ -0.01438 -0.02305 0.04938 0.01921 0.01579 9 3 C 1S -0.04148 0.20678 -0.25393 -0.29654 -0.20199 10 1PX 0.04276 -0.00333 -0.10949 -0.03680 -0.06968 11 1PY 0.02776 -0.05496 -0.03359 -0.00355 -0.01057 12 1PZ -0.00161 -0.02727 0.07855 0.02298 0.05999 13 4 C 1S -0.00791 0.09944 -0.21302 -0.18354 -0.15599 14 1PX 0.00839 0.02452 -0.07764 -0.05468 -0.04780 15 1PY 0.00582 -0.04566 0.06677 0.05759 0.04974 16 1PZ -0.00512 0.03477 -0.05485 -0.05901 -0.04170 17 5 H 1S 0.02541 0.06397 -0.12415 -0.08110 -0.04262 18 6 H 1S -0.01904 0.07403 -0.07405 -0.11866 -0.05722 19 7 C 1S -0.26192 0.40000 0.05941 -0.12053 0.00561 20 1PX 0.10162 -0.09649 -0.16988 0.05269 -0.16008 21 1PY 0.07717 -0.06551 -0.05626 -0.14079 -0.02010 22 1PZ -0.01146 0.03747 0.15314 -0.23093 0.14506 23 8 C 1S 0.34741 0.29997 -0.15158 0.01264 0.08630 24 1PX 0.09071 0.04208 -0.14152 0.08925 0.33543 25 1PY -0.14034 -0.05621 -0.16029 -0.08642 0.00603 26 1PZ -0.03388 -0.01511 0.01352 -0.02778 -0.05804 27 9 O 1S -0.28543 0.39940 0.36459 -0.31002 0.30136 28 1PX -0.10594 0.15807 0.09165 -0.10600 0.06612 29 1PY -0.01965 0.03681 0.02449 -0.06653 0.02433 30 1PZ 0.11479 -0.15469 -0.08065 0.04579 -0.05850 31 10 O 1S 0.37280 0.26791 -0.24200 0.16208 0.51168 32 1PX -0.20168 -0.15199 0.09154 -0.05285 -0.15900 33 1PY 0.01998 0.02556 -0.07336 -0.00259 0.06294 34 1PZ 0.04706 0.03610 -0.02598 0.01166 0.04351 35 11 O 1S -0.32445 0.34200 -0.17039 0.57646 -0.21641 36 1PX 0.11242 -0.10981 0.01345 -0.16027 -0.00965 37 1PY -0.03217 0.05958 -0.03411 -0.00561 -0.03128 38 1PZ -0.05273 0.07991 0.00683 -0.01982 -0.02515 39 12 O 1S 0.43872 0.28681 0.41268 0.04355 -0.45000 40 1PX 0.18291 0.09912 0.08479 0.01172 -0.03986 41 1PY -0.02756 0.02323 -0.09999 -0.03306 -0.00406 42 1PZ 0.00601 0.01372 0.01843 -0.00586 -0.01527 43 13 C 1S 0.20271 0.11591 0.19511 0.05210 -0.11957 44 1PX -0.01369 -0.00728 -0.04324 -0.00343 0.04662 45 1PY 0.12496 0.07722 0.09882 0.01816 -0.08457 46 1PZ -0.01287 -0.00551 -0.00975 -0.00414 0.00661 47 14 H 1S 0.08462 0.04912 0.07022 0.02391 -0.03584 48 15 H 1S 0.08923 0.05393 0.07194 0.02263 -0.03814 49 16 H 1S 0.05857 0.03424 0.07041 0.02028 -0.04370 50 17 C 1S -0.14551 0.15198 -0.03546 0.26610 -0.04031 51 1PX -0.06135 0.06086 -0.03198 0.12483 -0.03713 52 1PY -0.03847 0.04436 -0.01382 0.04765 -0.01407 53 1PZ -0.05580 0.06282 -0.00640 0.06535 -0.01453 54 18 H 1S -0.04285 0.04345 -0.01318 0.09543 -0.01414 55 19 H 1S -0.05899 0.06407 -0.00524 0.09730 -0.01075 56 20 H 1S -0.06526 0.07246 -0.01133 0.10080 -0.01354 57 21 H 1S 0.00586 0.02226 -0.06140 -0.04078 -0.02947 58 22 H 1S -0.00432 0.02400 -0.05070 -0.04518 -0.03890 6 7 8 9 10 O O O O O Eigenvalues -- -0.96711 -0.93562 -0.88977 -0.87543 -0.78552 1 1 C 1S 0.17707 0.04459 -0.23788 0.36928 0.18709 2 1PX -0.05131 0.04635 -0.09660 -0.10965 -0.04419 3 1PY 0.01270 -0.03588 0.06139 0.08160 0.05137 4 1PZ 0.02948 0.01960 -0.04406 -0.04505 -0.13242 5 2 C 1S 0.02745 0.17587 -0.33424 -0.21174 -0.18894 6 1PX -0.01862 0.07495 -0.16799 -0.01344 0.05037 7 1PY 0.13720 -0.07750 0.01949 0.19538 -0.14316 8 1PZ -0.02439 -0.01873 0.06333 -0.13985 -0.17778 9 3 C 1S 0.04081 -0.15779 0.35655 -0.16772 -0.20026 10 1PX 0.04081 0.09566 -0.19701 0.00480 -0.13437 11 1PY 0.12681 0.01580 -0.01265 0.18809 -0.08441 12 1PZ -0.02998 0.02294 0.00420 -0.13584 -0.17134 13 4 C 1S 0.18176 -0.10274 0.16751 0.38679 0.22621 14 1PX 0.05611 0.03126 -0.11917 0.10079 -0.00635 15 1PY -0.00487 0.02324 -0.04207 0.04533 0.04620 16 1PZ 0.01474 -0.03059 0.08089 -0.07050 -0.14088 17 5 H 1S 0.01923 0.07916 -0.17018 -0.12073 -0.16980 18 6 H 1S 0.02786 -0.06532 0.17727 -0.09356 -0.17864 19 7 C 1S -0.17837 -0.19785 0.19910 -0.16778 0.20795 20 1PX -0.11007 -0.09383 0.10221 -0.10353 -0.00558 21 1PY 0.05852 -0.02080 0.19993 -0.10361 -0.02938 22 1PZ 0.06961 0.08216 -0.00739 -0.00747 -0.11500 23 8 C 1S -0.18229 0.22789 -0.14058 -0.19359 0.26130 24 1PX 0.11025 -0.13877 0.03857 0.06060 -0.09814 25 1PY 0.00846 0.04718 -0.18022 -0.13489 -0.05882 26 1PZ -0.00350 0.02839 -0.04461 -0.09118 -0.01118 27 9 O 1S 0.06335 0.11793 -0.21625 0.16820 -0.14947 28 1PX -0.04436 -0.04129 0.04502 -0.05399 0.05479 29 1PY 0.00705 -0.01821 0.07010 -0.03838 -0.00313 30 1PZ 0.01490 0.02049 -0.02041 0.01497 -0.11420 31 10 O 1S 0.01745 -0.15118 0.18411 0.17734 -0.22297 32 1PX 0.04398 -0.04531 0.02475 0.04763 -0.15445 33 1PY -0.02068 0.03604 -0.05815 -0.03682 -0.01058 34 1PZ -0.00444 0.00992 -0.01847 -0.04039 0.01871 35 11 O 1S -0.16971 -0.18654 -0.18643 0.12342 -0.17927 36 1PX -0.18898 -0.10688 -0.04277 0.04331 -0.05776 37 1PY -0.13840 -0.12774 0.03720 -0.05835 0.21368 38 1PZ -0.19738 -0.15793 -0.01705 -0.01423 0.14647 39 12 O 1S -0.16313 0.15736 0.11068 0.21309 -0.20721 40 1PX 0.05799 0.06946 0.00319 -0.06973 0.19785 41 1PY -0.30309 0.23116 0.04317 -0.01725 0.22209 42 1PZ 0.02497 -0.00330 -0.00407 -0.05045 0.03013 43 13 C 1S 0.40018 -0.38585 -0.20680 -0.23080 0.09958 44 1PX -0.00389 -0.00068 -0.01598 -0.05870 0.14555 45 1PY -0.03286 0.06989 0.06250 0.09264 -0.09160 46 1PZ 0.00290 -0.00535 -0.01049 -0.02823 0.03122 47 14 H 1S 0.17968 -0.18151 -0.10079 -0.11971 0.08662 48 15 H 1S 0.17942 -0.17918 -0.10514 -0.13807 0.11096 49 16 H 1S 0.19353 -0.19998 -0.11342 -0.12130 0.02789 50 17 C 1S 0.39843 0.40651 0.23413 -0.11846 0.04766 51 1PX -0.01870 -0.05289 -0.08534 0.05878 -0.13347 52 1PY -0.01966 -0.03335 -0.00880 0.00154 0.04129 53 1PZ -0.03083 -0.04769 -0.04486 0.02394 -0.00003 54 18 H 1S 0.19615 0.20923 0.12422 -0.06162 0.00102 55 19 H 1S 0.18034 0.19282 0.11513 -0.06043 0.03969 56 20 H 1S 0.18018 0.19075 0.13690 -0.07397 0.08830 57 21 H 1S 0.06088 0.02410 -0.12194 0.17124 0.13500 58 22 H 1S 0.06408 -0.04683 0.09370 0.18114 0.16528 11 12 13 14 15 O O O O O Eigenvalues -- -0.77281 -0.70739 -0.67787 -0.66839 -0.63100 1 1 C 1S 0.28725 0.31651 0.02145 -0.08466 0.07408 2 1PX 0.15444 0.18028 -0.02540 -0.13901 0.13358 3 1PY -0.01550 0.04979 -0.02234 -0.06525 0.21243 4 1PZ -0.02552 -0.12548 -0.04944 0.18316 -0.13168 5 2 C 1S 0.08541 -0.15624 -0.08251 0.02192 0.01605 6 1PX 0.06925 -0.09096 -0.12608 -0.23092 0.10930 7 1PY 0.12528 0.10379 -0.10811 0.19981 0.09611 8 1PZ -0.07029 -0.11342 -0.13361 0.01031 0.33422 9 3 C 1S -0.11854 0.15601 0.03678 0.00442 0.02281 10 1PX 0.00970 -0.08464 0.01298 0.26859 0.01800 11 1PY -0.17968 -0.06761 -0.08740 0.10869 0.10522 12 1PZ 0.00853 0.15206 -0.03961 -0.10394 0.33356 13 4 C 1S -0.26770 -0.31177 -0.02343 -0.10786 0.05529 14 1PX 0.14562 0.19244 0.03704 0.17634 -0.08763 15 1PY -0.03189 -0.09996 -0.04224 -0.12861 0.23303 16 1PZ -0.04528 0.06911 -0.01258 0.14129 -0.08576 17 5 H 1S 0.05595 -0.13362 -0.16847 -0.03446 0.23671 18 6 H 1S -0.09732 0.14332 -0.02899 -0.06764 0.22956 19 7 C 1S 0.27910 -0.00263 -0.06299 -0.08482 -0.03451 20 1PX 0.05448 0.02586 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1.08428 51 1PX 0.90475 52 1PY 1.13597 53 1PZ 1.09714 54 18 H 1S 0.84322 55 19 H 1S 0.84895 56 20 H 1S 0.86529 57 21 H 1S 0.82793 58 22 H 1S 0.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.107602 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.812756 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810617 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.514326 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.347261 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.327198 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.848952 0.000000 0.000000 0.000000 20 H 0.000000 0.865286 0.000000 0.000000 21 H 0.000000 0.000000 0.827932 0.000000 22 H 0.000000 0.000000 0.000000 0.830940 Mulliken charges: 1 1 C -0.107602 2 C -0.193549 3 C -0.212542 4 C -0.149156 5 H 0.187244 6 H 0.189383 7 C 0.614200 8 C 0.570438 9 O -0.505338 10 O -0.514326 11 O -0.347261 12 O -0.327198 13 C -0.218782 14 H 0.153003 15 H 0.141905 16 H 0.158049 17 C -0.222137 18 H 0.156779 19 H 0.151048 20 H 0.134714 21 H 0.172068 22 H 0.169060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064466 2 C -0.006305 3 C -0.023159 4 C 0.019904 7 C 0.614200 8 C 0.570438 9 O -0.505338 10 O -0.514326 11 O -0.347261 12 O -0.327198 13 C 0.234176 17 C 0.220403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8504 Y= 1.4341 Z= -1.0328 Tot= 1.9613 N-N= 4.415710534639D+02 E-N=-7.986956527523D+02 KE=-3.973557409910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.157798 -0.973702 2 O -1.150640 -0.992418 3 O -1.116687 -0.993069 4 O -1.113328 -0.980191 5 O -1.111748 -0.933714 6 O -0.967110 -0.923656 7 O -0.935620 -0.903993 8 O -0.889773 -0.867115 9 O -0.875430 -0.852037 10 O -0.785517 -0.721269 11 O -0.772815 -0.707688 12 O -0.707389 -0.675970 13 O -0.677873 -0.572807 14 O -0.668394 -0.584549 15 O -0.631000 -0.581500 16 O -0.608544 -0.519127 17 O -0.602937 -0.500750 18 O -0.600576 -0.545808 19 O -0.565742 -0.494519 20 O -0.552892 -0.494890 21 O -0.539139 -0.507416 22 O -0.520203 -0.456655 23 O -0.510557 -0.466398 24 O -0.503049 -0.484019 25 O -0.491807 -0.408618 26 O -0.479212 -0.429215 27 O -0.472046 -0.414073 28 O -0.462023 -0.392908 29 O -0.417876 -0.289298 30 O -0.413857 -0.300812 31 O -0.396862 -0.266727 32 O -0.372393 -0.263696 33 O -0.363951 -0.369179 34 V -0.021898 -0.306254 35 V -0.002576 -0.249770 36 V 0.006966 -0.232422 37 V 0.010879 -0.232451 38 V 0.061343 -0.207638 39 V 0.081414 -0.222224 40 V 0.088048 -0.209004 41 V 0.094926 -0.227650 42 V 0.104788 -0.213793 43 V 0.118266 -0.138310 44 V 0.124109 -0.150280 45 V 0.132858 -0.110236 46 V 0.141358 -0.225161 47 V 0.155189 -0.083079 48 V 0.161385 -0.090015 49 V 0.173434 -0.274237 50 V 0.180975 -0.271436 51 V 0.192590 -0.247308 52 V 0.197778 -0.250746 53 V 0.198403 -0.249674 54 V 0.199313 -0.256268 55 V 0.201445 -0.251599 56 V 0.204749 -0.231870 57 V 0.219909 -0.269739 58 V 0.223980 -0.270682 Total kinetic energy from orbitals=-3.973557409910D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014802041 0.148602851 0.000869129 2 6 -0.011305330 -0.008113554 0.026385203 3 6 -0.016762706 0.011080886 0.023875548 4 6 0.015220346 -0.148325500 0.000745103 5 1 -0.000021733 -0.002063243 0.002098874 6 1 0.000365733 0.001947146 0.001880570 7 6 0.039422893 0.059209183 -0.014787300 8 6 -0.006330699 -0.065171231 0.003222572 9 8 -0.048259213 -0.057444596 0.010196718 10 8 0.003471788 0.072244709 -0.006831937 11 8 -0.050688893 0.073004457 -0.028245891 12 8 0.024514425 -0.089349979 -0.056341378 13 6 0.011524737 -0.010634140 0.013076058 14 1 -0.008243066 -0.011011390 0.009434809 15 1 0.011096095 -0.007463530 -0.008516141 16 1 0.001283866 0.015003518 0.004304130 17 6 0.001647642 0.014871776 0.012299497 18 1 -0.004934341 -0.013014762 0.006734869 19 1 0.014592640 0.006558796 0.004294073 20 1 -0.010033079 0.011022277 -0.004202839 21 1 0.009181973 0.007564738 -0.000038503 22 1 0.009454878 -0.008518412 -0.000453165 ------------------------------------------------------------------- Cartesian Forces: Max 0.148602851 RMS 0.036944206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149024859 RMS 0.046405553 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00500 0.00500 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.03591 0.03964 0.05298 0.05703 Eigenvalues --- 0.06352 0.07427 0.08606 0.10344 0.10344 Eigenvalues --- 0.10344 0.10344 0.11429 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19358 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25418 0.26044 Eigenvalues --- 0.28234 0.28238 0.28519 0.28519 0.32597 Eigenvalues --- 0.32599 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.40989 0.40989 0.40989 0.80209 0.80209 RFO step: Lambda=-4.10026225D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.37326644 RMS(Int)= 0.01129298 Iteration 2 RMS(Cart)= 0.02907509 RMS(Int)= 0.00069642 Iteration 3 RMS(Cart)= 0.00035793 RMS(Int)= 0.00068850 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00068850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 -0.01254 0.00000 -0.00893 -0.00785 2.90847 R2 2.91620 -0.14902 0.00000 -0.10751 -0.10679 2.80941 R3 2.02201 -0.01184 0.00000 -0.00747 -0.00747 2.01454 R4 2.91621 0.09942 0.00000 0.07216 0.07144 2.98765 R5 2.09761 -0.00088 0.00000 -0.00059 -0.00059 2.09702 R6 2.91018 0.02055 0.00000 0.01458 0.01458 2.92476 R7 2.91628 -0.03612 0.00000 -0.02574 -0.02678 2.88950 R8 2.09764 -0.00059 0.00000 -0.00040 -0.00040 2.09724 R9 2.91018 0.00350 0.00000 0.00248 0.00248 2.91266 R10 2.02201 -0.01271 0.00000 -0.00801 -0.00801 2.01399 R11 2.37803 -0.07557 0.00000 -0.03076 -0.03076 2.34727 R12 2.70231 -0.03279 0.00000 -0.01973 -0.01973 2.68258 R13 2.37803 -0.07255 0.00000 -0.02953 -0.02953 2.34850 R14 2.70231 -0.07064 0.00000 -0.04250 -0.04250 2.65980 R15 2.70231 0.02659 0.00000 0.01600 0.01600 2.71831 R16 2.70231 0.02759 0.00000 0.01660 0.01660 2.71891 R17 2.02201 0.01668 0.00000 0.01052 0.01052 2.03252 R18 2.02201 0.01577 0.00000 0.00995 0.00995 2.03195 R19 2.02201 0.01245 0.00000 0.00785 0.00785 2.02986 R20 2.02201 0.01241 0.00000 0.00782 0.00782 2.02983 R21 2.02201 0.01656 0.00000 0.01044 0.01044 2.03245 R22 2.02201 0.01526 0.00000 0.00962 0.00962 2.03163 A1 1.57082 0.05388 0.00000 0.03964 0.04046 1.61129 A2 2.35618 -0.02809 0.00000 -0.02082 -0.02178 2.33440 A3 2.35618 -0.02578 0.00000 -0.01882 -0.01975 2.33643 A4 1.57076 -0.06196 0.00000 -0.04541 -0.04624 1.52451 A5 1.99108 0.02549 0.00000 0.01486 0.01376 2.00484 A6 1.99105 0.00933 0.00000 0.00776 0.00821 1.99926 A7 1.99101 -0.00761 0.00000 -0.01123 -0.01018 1.98083 A8 1.99124 0.13763 0.00000 0.12822 0.12824 2.11948 A9 1.91141 -0.08652 0.00000 -0.07827 -0.07864 1.83277 A10 1.57083 -0.02323 0.00000 -0.01620 -0.01520 1.55563 A11 1.99091 -0.04297 0.00000 -0.04450 -0.04482 1.94609 A12 1.99130 0.13865 0.00000 0.13398 0.13508 2.12638 A13 1.99094 0.02312 0.00000 0.01667 0.01526 2.00620 A14 1.99107 -0.05862 0.00000 -0.05794 -0.05741 1.93367 A15 1.91148 -0.03117 0.00000 -0.02667 -0.02811 1.88337 A16 1.57077 0.03131 0.00000 0.02197 0.02092 1.59169 A17 2.35621 -0.01499 0.00000 -0.01040 -0.01026 2.34594 A18 2.35621 -0.01633 0.00000 -0.01156 -0.01139 2.34482 A19 2.09836 -0.01740 0.00000 -0.01300 -0.01352 2.08484 A20 2.09241 0.04370 0.00000 0.03267 0.03215 2.12457 A21 2.09241 -0.02631 0.00000 -0.01966 -0.02017 2.07224 A22 2.09836 -0.05233 0.00000 -0.03911 -0.03931 2.05905 A23 2.09241 0.11257 0.00000 0.08414 0.08394 2.17636 A24 2.09241 -0.06024 0.00000 -0.04502 -0.04522 2.04720 A25 1.91114 0.02431 0.00000 0.01817 0.01817 1.92931 A26 1.91114 0.02638 0.00000 0.01972 0.01972 1.93085 A27 1.91063 0.00236 0.00000 0.00212 0.00211 1.91274 A28 1.91063 0.00516 0.00000 0.00458 0.00458 1.91521 A29 1.91063 -0.01568 0.00000 -0.01375 -0.01376 1.89688 A30 1.91063 0.00108 0.00000 0.00130 0.00129 1.91193 A31 1.91063 0.00369 0.00000 0.00297 0.00296 1.91359 A32 1.91063 0.00338 0.00000 0.00278 0.00278 1.91341 A33 1.91063 -0.01553 0.00000 -0.01364 -0.01365 1.89699 A34 1.91063 0.00159 0.00000 0.00145 0.00144 1.91207 A35 1.91063 0.00656 0.00000 0.00581 0.00580 1.91644 A36 1.91063 0.00352 0.00000 0.00279 0.00277 1.91341 A37 1.91063 0.00268 0.00000 0.00218 0.00219 1.91282 A38 1.91063 0.00117 0.00000 0.00142 0.00140 1.91204 D1 0.00017 0.00467 0.00000 0.00743 0.00773 0.00790 D2 -2.03383 0.03843 0.00000 0.03935 0.03928 -1.99456 D3 2.03443 0.12964 0.00000 0.12980 0.13005 2.16448 D4 -3.14142 -0.04003 0.00000 -0.03857 -0.03851 3.10326 D5 1.10776 -0.00626 0.00000 -0.00665 -0.00696 1.10080 D6 -1.10716 0.08494 0.00000 0.08380 0.08381 -1.02335 D7 -0.00017 -0.00468 0.00000 -0.00743 -0.00799 -0.00816 D8 3.14142 -0.04603 0.00000 -0.04593 -0.04629 3.09512 D9 3.14142 0.04002 0.00000 0.03857 0.03834 -3.10343 D10 -0.00017 -0.00133 0.00000 0.00007 0.00003 -0.00014 D11 -0.00017 -0.00466 0.00000 -0.00742 -0.00750 -0.00768 D12 -2.03410 -0.00932 0.00000 -0.00804 -0.00823 -2.04234 D13 2.03399 -0.05083 0.00000 -0.05035 -0.05014 1.98385 D14 2.03390 -0.00881 0.00000 -0.01600 -0.01639 2.01751 D15 -0.00003 -0.01347 0.00000 -0.01661 -0.01712 -0.01715 D16 -2.21512 -0.05498 0.00000 -0.05893 -0.05903 -2.27415 D17 -2.03426 -0.01486 0.00000 -0.02204 -0.02126 -2.05552 D18 2.21499 -0.01952 0.00000 -0.02265 -0.02199 2.19301 D19 -0.00009 -0.06102 0.00000 -0.06497 -0.06390 -0.06399 D20 1.30386 -0.01768 0.00000 -0.02651 -0.02660 1.27726 D21 -1.83773 -0.04943 0.00000 -0.06425 -0.06437 -1.90210 D22 3.07576 -0.01313 0.00000 -0.00770 -0.00630 3.06946 D23 -0.06583 -0.04488 0.00000 -0.04544 -0.04407 -0.10990 D24 -0.95175 0.01469 0.00000 0.01457 0.01329 -0.93846 D25 2.18984 -0.01706 0.00000 -0.02318 -0.02447 2.16537 D26 0.00017 0.00467 0.00000 0.00743 0.00777 0.00794 D27 -3.14142 0.04602 0.00000 0.04592 0.04603 -3.09539 D28 2.03408 -0.04980 0.00000 -0.04669 -0.04682 1.98726 D29 -1.10752 -0.00845 0.00000 -0.00819 -0.00855 -1.11607 D30 -2.03420 -0.12562 0.00000 -0.12130 -0.12121 -2.15541 D31 1.10740 -0.08427 0.00000 -0.08281 -0.08295 1.02445 D32 2.39395 -0.00445 0.00000 -0.00919 -0.00698 2.38697 D33 -0.74764 -0.05525 0.00000 -0.06957 -0.06740 -0.81504 D34 -2.11719 0.01089 0.00000 0.01258 0.01012 -2.10707 D35 1.02440 -0.03991 0.00000 -0.04780 -0.05030 0.97410 D36 0.13831 -0.03266 0.00000 -0.03535 -0.03504 0.10327 D37 -3.00329 -0.08346 0.00000 -0.09573 -0.09546 -3.09874 D38 -2.38395 0.01853 0.00000 0.02218 0.02209 -2.36186 D39 0.75765 -0.03209 0.00000 -0.03800 -0.03791 0.71974 D40 -2.75649 0.01149 0.00000 0.01376 0.01371 -2.74278 D41 0.38510 -0.02015 0.00000 -0.02386 -0.02382 0.36128 D42 2.87261 0.00151 0.00000 0.00163 0.00161 2.87423 D43 -1.31618 -0.00270 0.00000 -0.00242 -0.00243 -1.31860 D44 0.77822 0.00373 0.00000 0.00375 0.00377 0.78199 D45 -1.19730 -0.00275 0.00000 -0.00255 -0.00255 -1.19985 D46 0.89709 0.00319 0.00000 0.00315 0.00316 0.90026 D47 2.99149 0.00088 0.00000 0.00094 0.00093 2.99242 Item Value Threshold Converged? Maximum Force 0.149025 0.000450 NO RMS Force 0.046406 0.000300 NO Maximum Displacement 1.391216 0.001800 NO RMS Displacement 0.386167 0.001200 NO Predicted change in Energy=-1.903441D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613972 -0.261827 0.127118 2 6 0 -0.075024 -0.265345 0.106163 3 6 0 -0.144341 1.314045 0.122718 4 6 0 -1.670709 1.223760 0.130834 5 1 0 0.378158 -0.678575 -0.818655 6 1 0 0.293879 1.750149 -0.798945 7 6 0 0.361408 2.137428 1.323513 8 6 0 0.582008 -1.056680 1.262676 9 8 0 1.034473 3.161686 1.121648 10 8 0 0.531960 -2.297781 1.222050 11 8 0 0.018635 1.798297 2.658669 12 8 0 1.273350 -0.473530 2.341128 13 6 0 2.187112 -1.417645 2.927466 14 1 0 1.633481 -2.196704 3.420822 15 1 0 2.807044 -1.846968 2.160943 16 1 0 2.801697 -0.903097 3.642539 17 6 0 -0.357414 2.973921 3.397372 18 1 0 -0.860194 2.669349 4.296385 19 1 0 0.523141 3.537816 3.649163 20 1 0 -1.016384 3.581705 2.803924 21 1 0 -2.353370 -1.029302 0.100067 22 1 0 -2.459498 1.940080 0.107624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539094 0.000000 3 C 2.154810 1.580997 0.000000 4 C 1.486674 2.182716 1.529057 0.000000 5 H 2.244270 1.109695 2.264890 2.952671 0.000000 6 H 2.923274 2.239983 1.109814 2.236332 2.430266 7 C 3.330152 2.728687 1.541315 2.527206 3.538226 8 C 2.596846 1.547716 2.728996 3.399441 2.125196 9 O 4.441148 3.742557 2.408577 3.472071 4.352371 10 O 3.154205 2.396755 3.835519 4.294619 2.609591 11 O 3.649420 3.283699 2.586912 3.094176 4.284383 12 O 3.644625 2.618497 3.182235 4.053847 3.290539 13 C 4.860669 3.795366 4.556799 5.448022 4.225158 14 H 5.013799 4.199536 5.134540 5.782841 4.674796 15 H 5.118056 3.876850 4.780903 5.796635 4.017790 16 H 5.680453 4.603065 5.097451 6.071079 5.081949 17 C 4.769021 4.626515 3.677492 3.931676 5.626427 18 H 5.151967 5.175605 4.446211 4.483133 6.237448 19 H 5.604404 5.232082 4.222145 4.748312 6.144947 20 H 4.721773 4.792062 3.618232 3.624011 5.763490 21 H 1.066048 2.403025 3.220496 2.354413 2.903154 22 H 2.358748 3.248017 2.398353 1.065759 3.970849 6 7 8 9 10 6 H 0.000000 7 C 2.158559 0.000000 8 C 3.494508 3.202295 0.000000 9 O 2.495916 1.242124 4.244906 0.000000 10 O 4.530656 4.439647 1.242775 5.483465 0.000000 11 O 3.468887 1.419558 3.227550 2.291985 4.370953 12 O 3.970412 2.946911 1.407508 3.841743 2.264926 13 C 5.244558 4.306322 2.340551 5.055673 2.534287 14 H 5.931156 4.980118 2.657601 5.861515 2.461333 15 H 5.293031 4.749509 2.526307 5.413756 2.502151 16 H 5.749404 4.536264 3.257968 5.099063 3.599391 17 C 4.419375 2.348896 4.656735 2.674234 5.771816 18 H 5.304641 3.257794 5.016635 3.729762 6.005166 19 H 4.799373 2.719538 5.177661 2.606006 6.320217 20 H 4.248771 2.485128 5.142461 2.685607 6.282360 21 H 3.942270 4.346840 3.157349 5.485024 3.345597 22 H 2.905000 3.078122 4.423287 3.837759 5.305680 11 12 13 14 15 11 O 0.000000 12 O 2.614639 0.000000 13 C 3.888036 1.438786 0.000000 14 H 4.375915 2.065130 1.075565 0.000000 15 H 4.616374 2.066644 1.075263 1.756946 0.000000 16 H 4.001370 2.052813 1.074153 1.757073 1.756715 17 C 1.438467 3.957266 5.097183 5.540720 5.897755 18 H 2.052605 4.272321 5.278592 5.537463 6.197247 19 H 2.064348 4.285401 5.276953 5.845487 6.035470 20 H 2.067101 4.679956 5.938951 6.386889 6.671020 21 H 4.490898 4.299342 5.362925 5.318385 5.616552 22 H 3.559365 4.974757 6.388803 6.696472 6.803992 16 17 18 19 20 16 H 0.000000 17 C 5.007131 0.000000 18 H 5.157454 1.074141 0.000000 19 H 4.991349 1.075525 1.756915 0.000000 20 H 5.949325 1.075092 1.756198 1.756842 0.000000 21 H 6.256177 5.557144 5.789532 6.459796 5.509969 22 H 6.946902 4.038567 4.542612 4.898100 3.470956 21 22 21 H 0.000000 22 H 2.971288 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.394468 2.282807 -0.754016 2 6 0 0.793348 1.377501 0.425020 3 6 0 -0.750407 1.204840 0.719230 4 6 0 -1.054969 2.124698 -0.463614 5 1 0 1.344597 1.889425 1.240789 6 1 0 -1.023383 1.615083 1.713650 7 6 0 -1.462576 -0.152125 0.554573 8 6 0 1.681151 0.170485 0.037280 9 8 0 -2.271324 -0.526395 1.419859 10 8 0 2.868520 0.390629 -0.256285 11 8 0 -1.274845 -0.958712 -0.598389 12 8 0 1.253345 -1.170428 0.033885 13 6 0 2.376698 -2.061229 0.154945 14 1 0 2.967940 -2.020133 -0.742599 15 1 0 2.980100 -1.772296 0.996737 16 1 0 2.009583 -3.060219 0.300032 17 6 0 -2.535381 -1.466855 -1.069585 18 1 0 -2.405111 -1.837255 -2.069391 19 1 0 -2.863941 -2.265388 -0.428377 20 1 0 -3.268295 -0.680306 -1.069085 21 1 0 0.947106 2.845049 -1.471606 22 1 0 -1.948160 2.524558 -0.885710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230350 0.7859170 0.5754145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2744302234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990271 -0.008132 -0.028197 -0.136020 Ang= -16.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.147910914746 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9962 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 0.006226897 0.123398182 -0.001257515 2 6 -0.005111004 0.006663636 0.034160018 3 6 -0.007689030 -0.001205696 0.027243346 4 6 0.013609512 -0.128526412 -0.004057496 5 1 -0.001247046 0.001250436 -0.001322752 6 1 0.000525945 0.001593374 0.000586007 7 6 0.028178463 0.030289504 -0.007100335 8 6 -0.008217199 -0.036582014 -0.003806402 9 8 -0.029200916 -0.040605639 0.010279757 10 8 0.002396948 0.042359492 -0.000012652 11 8 -0.004803207 -0.008212486 -0.037385245 12 8 -0.017395256 0.009498697 -0.035118180 13 6 0.004639039 -0.008802843 0.005972345 14 1 -0.007411126 -0.009438765 0.006128527 15 1 0.007890172 -0.005226226 -0.008497176 16 1 0.000948649 0.013212246 0.005030757 17 6 0.003028602 0.009742573 0.002990858 18 1 -0.003303485 -0.011774997 0.006436696 19 1 0.011606924 0.006036728 0.002838470 20 1 -0.008278768 0.007333658 -0.005352848 21 1 0.006681618 0.003286483 0.001320719 22 1 0.006924267 -0.004289931 0.000923101 ------------------------------------------------------------------- Cartesian Forces: Max 0.128526412 RMS 0.026451075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.110506786 RMS 0.016173487 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.86D-02 DEPred=-1.90D-01 R= 3.60D-01 Trust test= 3.60D-01 RLast= 4.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00233 0.00234 0.00237 0.00259 Eigenvalues --- 0.00504 0.00540 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.03412 0.03747 0.04542 0.06386 Eigenvalues --- 0.06819 0.07391 0.09043 0.10309 0.10315 Eigenvalues --- 0.10419 0.10419 0.15833 0.15937 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16997 0.20395 0.23611 0.24980 0.24993 Eigenvalues --- 0.25000 0.25000 0.25047 0.26004 0.27035 Eigenvalues --- 0.28213 0.28437 0.28517 0.32597 0.32599 Eigenvalues --- 0.36909 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39986 0.40936 Eigenvalues --- 0.40989 0.40989 0.76517 0.80185 1.16416 RFO step: Lambda=-1.44022719D-01 EMin= 2.30830118D-03 Quartic linear search produced a step of 0.67196. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.19221440 RMS(Int)= 0.00829925 Iteration 2 RMS(Cart)= 0.01290417 RMS(Int)= 0.00087258 Iteration 3 RMS(Cart)= 0.00003123 RMS(Int)= 0.00087223 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90847 -0.01901 -0.00527 -0.03725 -0.04107 2.86740 R2 2.80941 -0.11051 -0.07176 -0.21344 -0.28383 2.52558 R3 2.01454 -0.00703 -0.00502 -0.01043 -0.01545 1.99909 R4 2.98765 -0.02944 0.04801 -0.05811 -0.01147 2.97618 R5 2.09702 0.00013 -0.00040 0.00029 -0.00011 2.09691 R6 2.92476 -0.03249 0.00980 -0.06464 -0.05484 2.86992 R7 2.88950 -0.01308 -0.01800 -0.02295 -0.04219 2.84731 R8 2.09724 0.00035 -0.00027 0.00066 0.00039 2.09764 R9 2.91266 -0.02601 0.00167 -0.05093 -0.04926 2.86340 R10 2.01399 -0.00803 -0.00539 -0.01197 -0.01735 1.99664 R11 2.34727 -0.05098 -0.02067 -0.03828 -0.05894 2.28833 R12 2.68258 -0.02898 -0.01326 -0.04095 -0.05421 2.62837 R13 2.34850 -0.04240 -0.01984 -0.03096 -0.05080 2.29770 R14 2.65980 -0.02617 -0.02856 -0.03343 -0.06199 2.59781 R15 2.71831 0.01202 0.01075 0.01586 0.02661 2.74492 R16 2.71891 0.01410 0.01116 0.01892 0.03007 2.74899 R17 2.03252 0.01346 0.00707 0.02045 0.02752 2.06004 R18 2.03195 0.01269 0.00668 0.01928 0.02596 2.05792 R19 2.02986 0.01022 0.00527 0.01554 0.02082 2.05067 R20 2.02983 0.01027 0.00526 0.01563 0.02089 2.05072 R21 2.03245 0.01333 0.00702 0.02025 0.02727 2.05971 R22 2.03163 0.01218 0.00647 0.01848 0.02495 2.05658 A1 1.61129 0.01273 0.02719 0.02268 0.05118 1.66247 A2 2.33440 -0.00886 -0.01463 -0.01829 -0.03429 2.30011 A3 2.33643 -0.00386 -0.01327 -0.00466 -0.01930 2.31712 A4 1.52451 -0.01062 -0.03107 -0.01781 -0.05036 1.47415 A5 2.00484 0.00114 0.00924 -0.00593 0.00208 2.00692 A6 1.99926 0.00604 0.00552 0.01148 0.01831 2.01757 A7 1.98083 0.00274 -0.00684 0.00144 -0.00448 1.97635 A8 2.11948 0.00131 0.08617 0.00923 0.09513 2.21460 A9 1.83277 -0.00106 -0.05284 -0.00041 -0.05379 1.77898 A10 1.55563 -0.01774 -0.01022 -0.03659 -0.04614 1.50949 A11 1.94609 0.00587 -0.03012 0.00712 -0.02353 1.92255 A12 2.12638 0.00156 0.09077 0.01080 0.10189 2.22827 A13 2.00620 0.00314 0.01025 0.00292 0.01141 2.01761 A14 1.93367 0.01150 -0.03858 0.01882 -0.01696 1.91671 A15 1.88337 -0.00470 -0.01889 -0.00546 -0.02647 1.85690 A16 1.59169 0.01563 0.01406 0.03162 0.04500 1.63669 A17 2.34594 -0.00629 -0.00690 -0.01169 -0.01864 2.32730 A18 2.34482 -0.00929 -0.00765 -0.01975 -0.02737 2.31745 A19 2.08484 0.01342 -0.00908 0.02908 0.01919 2.10402 A20 2.12457 -0.02152 0.02160 -0.04821 -0.02740 2.09717 A21 2.07224 0.00814 -0.01356 0.01831 0.00398 2.07622 A22 2.05905 0.01480 -0.02641 0.03393 0.00721 2.06625 A23 2.17636 -0.03145 0.05641 -0.07258 -0.01648 2.15988 A24 2.04720 0.01665 -0.03038 0.03827 0.00757 2.05477 A25 1.92931 0.01681 0.01221 0.03448 0.04669 1.97600 A26 1.93085 0.02159 0.01325 0.04453 0.05778 1.98863 A27 1.91274 0.00166 0.00142 0.00509 0.00633 1.91907 A28 1.91521 0.00422 0.00307 0.01245 0.01542 1.93063 A29 1.89688 -0.01575 -0.00924 -0.04477 -0.05411 1.84277 A30 1.91193 0.00143 0.00087 0.00646 0.00715 1.91907 A31 1.91359 0.00426 0.00199 0.01018 0.01199 1.92558 A32 1.91341 0.00409 0.00187 0.01032 0.01217 1.92559 A33 1.89699 -0.01503 -0.00917 -0.04286 -0.05212 1.84487 A34 1.91207 0.00045 0.00096 0.00169 0.00245 1.91452 A35 1.91644 0.00532 0.00390 0.01562 0.01944 1.93588 A36 1.91341 0.00402 0.00186 0.00927 0.01089 1.92430 A37 1.91282 0.00343 0.00147 0.00861 0.01012 1.92294 A38 1.91204 0.00172 0.00094 0.00738 0.00814 1.92018 D1 0.00790 0.00050 0.00519 0.00630 0.01209 0.01999 D2 -1.99456 0.00246 0.02639 0.01437 0.04081 -1.95375 D3 2.16448 -0.00203 0.08739 0.01033 0.09792 2.26240 D4 3.10326 0.00083 -0.02588 0.00092 -0.02463 3.07863 D5 1.10080 0.00278 -0.00468 0.00899 0.00409 1.10489 D6 -1.02335 -0.00170 0.05632 0.00495 0.06120 -0.96214 D7 -0.00816 -0.00047 -0.00537 -0.00641 -0.01268 -0.02084 D8 3.09512 0.00059 -0.03111 -0.00192 -0.03380 3.06132 D9 -3.10343 -0.00058 0.02576 -0.00042 0.02524 -3.07819 D10 -0.00014 0.00049 0.00002 0.00408 0.00412 0.00398 D11 -0.00768 -0.00022 -0.00504 -0.00560 -0.01001 -0.01769 D12 -2.04234 0.00299 -0.00553 0.00578 -0.00021 -2.04255 D13 1.98385 0.00211 -0.03369 -0.00473 -0.03905 1.94481 D14 2.01751 -0.00342 -0.01102 -0.02012 -0.03068 1.98683 D15 -0.01715 -0.00021 -0.01150 -0.00875 -0.02088 -0.03803 D16 -2.27415 -0.00109 -0.03967 -0.01925 -0.05971 -2.33386 D17 -2.05552 -0.00077 -0.01429 -0.00999 -0.02223 -2.07775 D18 2.19301 0.00244 -0.01477 0.00138 -0.01243 2.18058 D19 -0.06399 0.00156 -0.04294 -0.00912 -0.05126 -0.11525 D20 1.27726 0.00406 -0.01787 -0.00221 -0.02058 1.25669 D21 -1.90210 0.00454 -0.04325 -0.01340 -0.05715 -1.95925 D22 3.06946 -0.00475 -0.00423 -0.01174 -0.01425 3.05522 D23 -0.10990 -0.00428 -0.02961 -0.02293 -0.05082 -0.16072 D24 -0.93846 -0.00070 0.00893 -0.00202 0.00569 -0.93277 D25 2.16537 -0.00022 -0.01645 -0.01321 -0.03089 2.13448 D26 0.00794 0.00048 0.00522 0.00629 0.01209 0.02004 D27 -3.09539 -0.00069 0.03093 0.00150 0.03271 -3.06268 D28 1.98726 -0.00125 -0.03146 -0.00351 -0.03527 1.95200 D29 -1.11607 -0.00242 -0.00575 -0.00830 -0.01465 -1.13072 D30 -2.15541 0.00398 -0.08145 0.00637 -0.07523 -2.23064 D31 1.02445 0.00281 -0.05574 0.00158 -0.05461 0.96983 D32 2.38697 0.00571 -0.00469 0.00633 0.00389 2.39086 D33 -0.81504 0.00690 -0.04529 -0.00898 -0.05214 -0.86718 D34 -2.10707 -0.00806 0.00680 -0.02162 -0.01721 -2.12428 D35 0.97410 -0.00687 -0.03380 -0.03692 -0.07324 0.90087 D36 0.10327 0.00044 -0.02354 -0.00891 -0.03214 0.07114 D37 -3.09874 0.00163 -0.06414 -0.02422 -0.08816 3.09628 D38 -2.36186 -0.00796 0.01484 -0.03398 -0.01940 -2.38125 D39 0.71974 -0.00659 -0.02547 -0.04879 -0.07400 0.64574 D40 -2.74278 -0.00507 0.00922 -0.02193 -0.01274 -2.75551 D41 0.36128 -0.00463 -0.01601 -0.03311 -0.04909 0.31219 D42 2.87423 0.00141 0.00108 0.00653 0.00737 2.88160 D43 -1.31860 -0.00249 -0.00163 -0.00703 -0.00860 -1.32720 D44 0.78199 0.00321 0.00253 0.01284 0.01555 0.79754 D45 -1.19985 -0.00257 -0.00171 -0.00813 -0.00983 -1.20968 D46 0.90026 0.00285 0.00213 0.01074 0.01299 0.91325 D47 2.99242 0.00078 0.00063 0.00351 0.00400 2.99642 Item Value Threshold Converged? Maximum Force 0.110507 0.000450 NO RMS Force 0.016173 0.000300 NO Maximum Displacement 0.572466 0.001800 NO RMS Displacement 0.192046 0.001200 NO Predicted change in Energy=-5.793146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538419 -0.176744 0.245852 2 6 0 -0.023617 -0.254725 0.204922 3 6 0 -0.094171 1.318415 0.230306 4 6 0 -1.592371 1.158633 0.240628 5 1 0 0.399643 -0.658809 -0.737875 6 1 0 0.337259 1.735722 -0.703436 7 6 0 0.331241 2.246476 1.349991 8 6 0 0.615454 -1.155508 1.247332 9 8 0 0.950114 3.258952 1.108647 10 8 0 0.501646 -2.359252 1.119112 11 8 0 -0.103540 2.016946 2.651069 12 8 0 1.388950 -0.693113 2.285456 13 6 0 2.290078 -1.691249 2.840295 14 1 0 1.719221 -2.455588 3.367823 15 1 0 2.886035 -2.149904 2.052643 16 1 0 2.929888 -1.153659 3.532561 17 6 0 -0.532123 3.225628 3.333198 18 1 0 -1.084525 2.890636 4.205138 19 1 0 0.339850 3.804078 3.638251 20 1 0 -1.172637 3.827594 2.691511 21 1 0 -2.284212 -0.925869 0.204572 22 1 0 -2.388324 1.852121 0.197227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517360 0.000000 3 C 2.078845 1.574927 0.000000 4 C 1.336477 2.111835 1.506731 0.000000 5 H 2.226250 1.109639 2.256245 2.868568 0.000000 6 H 2.841979 2.217482 1.110023 2.224356 2.395591 7 C 3.253729 2.773647 1.515245 2.472726 3.578344 8 C 2.569068 1.518696 2.767346 3.353087 2.057749 9 O 4.329113 3.756434 2.372277 3.410135 4.365949 10 O 3.112521 2.353864 3.830171 4.187141 2.519982 11 O 3.557558 3.339238 2.519549 2.960328 4.347160 12 O 3.605012 2.552675 3.235666 4.061842 3.181263 13 C 4.866441 3.789720 4.642711 5.472980 4.176479 14 H 5.054904 4.229092 5.232161 5.814515 4.671879 15 H 5.170459 3.933427 4.922579 5.855419 4.023991 16 H 5.632281 4.539214 5.114781 6.052632 4.988351 17 C 4.703241 4.707181 3.668406 3.867891 5.703567 18 H 5.028994 5.198130 4.387707 4.356040 6.263760 19 H 5.557266 5.328578 4.240399 4.719713 6.250713 20 H 4.706354 4.916167 3.676493 3.647788 5.861788 21 H 1.057874 2.358118 3.135881 2.196610 2.857027 22 H 2.200227 3.167128 2.355647 1.056575 3.866775 6 7 8 9 10 6 H 0.000000 7 C 2.116003 0.000000 8 C 3.498871 3.415379 0.000000 9 O 2.445294 1.210932 4.429299 0.000000 10 O 4.485255 4.614658 1.215891 5.636084 0.000000 11 O 3.395010 1.390871 3.542865 2.243174 4.675922 12 O 3.992338 3.261139 1.374703 4.146839 2.218938 13 C 5.302420 4.643676 2.372534 5.412818 2.570445 14 H 6.004335 5.301654 2.721212 6.192848 2.558998 15 H 5.402806 5.133113 2.606317 5.821911 2.569167 16 H 5.745774 4.803905 3.252520 5.409807 3.629677 17 C 4.389767 2.374289 4.986193 2.673343 6.096043 18 H 5.239217 3.251338 5.292431 3.723395 6.292918 19 H 4.809194 2.768092 5.512707 2.658662 6.660246 20 H 4.263963 2.561496 5.487643 2.708299 6.599448 21 H 3.844562 4.268062 3.090007 5.365719 3.263736 22 H 2.872899 2.980003 4.378497 3.735643 5.190131 11 12 13 14 15 11 O 0.000000 12 O 3.115384 0.000000 13 C 4.417683 1.454701 0.000000 14 H 4.882597 2.094497 1.090127 0.000000 15 H 5.163169 2.101834 1.089002 1.784543 0.000000 16 H 4.475652 2.035158 1.085169 1.785461 1.784541 17 C 1.452548 4.488297 5.690646 6.111134 6.497689 18 H 2.034895 4.758835 5.851872 6.094604 6.767985 19 H 2.089250 4.812005 5.885469 6.415545 6.666867 20 H 2.103104 5.211851 6.516913 6.949720 7.253375 21 H 4.404637 4.228045 5.334507 5.326694 5.625396 22 H 3.356895 5.010660 6.436515 6.743957 6.875874 16 17 18 19 20 16 H 0.000000 17 C 5.586002 0.000000 18 H 5.737961 1.085195 0.000000 19 H 5.594518 1.089953 1.784540 0.000000 20 H 6.507761 1.088294 1.782336 1.784512 0.000000 21 H 6.189850 5.485712 5.657692 6.406890 5.478674 22 H 6.960069 3.894396 4.340709 4.805592 3.406148 21 22 21 H 0.000000 22 H 2.779950 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.288012 2.154514 -0.713650 2 6 0 0.795020 1.269701 0.409929 3 6 0 -0.732635 1.069578 0.736450 4 6 0 -1.005763 2.001819 -0.415317 5 1 0 1.348134 1.801065 1.211812 6 1 0 -0.964170 1.472150 1.744655 7 6 0 -1.555007 -0.193575 0.581152 8 6 0 1.788336 0.195724 0.002086 9 8 0 -2.336936 -0.528825 1.442867 10 8 0 2.914906 0.536224 -0.303349 11 8 0 -1.522129 -0.906437 -0.612694 12 8 0 1.514728 -1.150998 0.037926 13 6 0 2.699471 -1.992480 0.104614 14 1 0 3.243491 -1.944451 -0.838844 15 1 0 3.346343 -1.679773 0.922963 16 1 0 2.332732 -2.999064 0.277481 17 6 0 -2.834505 -1.346196 -1.053349 18 1 0 -2.713147 -1.638321 -2.091416 19 1 0 -3.155548 -2.199663 -0.456253 20 1 0 -3.561621 -0.540481 -0.972686 21 1 0 0.795480 2.749842 -1.425801 22 1 0 -1.893827 2.424475 -0.801393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3224475 0.6927012 0.5414007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7787904115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.009214 -0.011291 -0.005933 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.177456730909 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9955 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 -0.008740047 -0.008652351 -0.004248701 2 6 0.010525359 0.002719334 0.023296704 3 6 0.011245783 0.003973093 0.013098466 4 6 -0.011421529 -0.000860722 -0.006467717 5 1 -0.000889507 0.003254143 -0.007170785 6 1 0.001152337 0.001683615 -0.003139432 7 6 0.010182303 0.004275782 0.002059811 8 6 -0.003656895 -0.009623434 -0.001057692 9 8 0.000862309 0.002013337 -0.000408130 10 8 -0.001513870 -0.005322944 -0.001814330 11 8 -0.011508104 -0.007945788 -0.012181916 12 8 0.000791321 0.016523246 -0.010487318 13 6 -0.000041982 -0.006293288 0.003487341 14 1 -0.003627789 -0.002032193 0.000905026 15 1 0.000665676 -0.000715626 -0.003711089 16 1 -0.000520312 0.007639836 0.001699633 17 6 0.005118075 0.005764151 0.002414186 18 1 -0.001091708 -0.007031870 0.002432545 19 1 0.004327233 0.001061337 0.000090793 20 1 -0.001696491 0.000759520 -0.002957537 21 1 0.000329289 -0.008479273 0.002327296 22 1 -0.000491452 0.007290094 0.001832845 ------------------------------------------------------------------- Cartesian Forces: Max 0.023296704 RMS 0.006545687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031552149 RMS 0.006383197 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.95D-02 DEPred=-5.79D-03 R= 5.10D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 5.0454D-01 1.4424D+00 Trust test= 5.10D+00 RLast= 4.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 91 IAlg= 4 N= 60 NDim= 60 NE2= 13394939 trying DSYEV. Eigenvalues --- 0.00231 0.00237 0.00237 0.00242 0.00249 Eigenvalues --- 0.00518 0.00554 0.01288 0.01295 0.01295 Eigenvalues --- 0.01295 0.03156 0.03424 0.03870 0.06019 Eigenvalues --- 0.07184 0.07266 0.09143 0.10210 0.10230 Eigenvalues --- 0.10698 0.10704 0.13233 0.15830 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.16189 0.20627 0.24093 0.24923 0.24972 Eigenvalues --- 0.25000 0.25005 0.25379 0.25816 0.27883 Eigenvalues --- 0.28362 0.28517 0.32400 0.32598 0.35066 Eigenvalues --- 0.36577 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38634 0.39698 0.40903 Eigenvalues --- 0.40989 0.41151 0.62222 0.80219 0.90920 RFO step: Lambda=-2.00373579D-02 EMin= 2.31055213D-03 Quartic linear search produced a step of -0.05861. Iteration 1 RMS(Cart)= 0.15620549 RMS(Int)= 0.01819805 Iteration 2 RMS(Cart)= 0.04639053 RMS(Int)= 0.00134196 Iteration 3 RMS(Cart)= 0.00199620 RMS(Int)= 0.00042989 Iteration 4 RMS(Cart)= 0.00000471 RMS(Int)= 0.00042989 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86740 0.00550 0.00241 0.00838 0.01064 2.87804 R2 2.52558 0.01339 0.01664 0.01426 0.03110 2.55668 R3 1.99909 0.00568 0.00091 0.01215 0.01306 2.01215 R4 2.97618 -0.00271 0.00067 -0.01504 -0.01449 2.96169 R5 2.09691 0.00457 0.00001 0.01202 0.01203 2.10894 R6 2.86992 -0.01097 0.00321 -0.03998 -0.03676 2.83316 R7 2.84731 0.01516 0.00247 0.04597 0.04853 2.89584 R8 2.09764 0.00372 -0.00002 0.00985 0.00982 2.10746 R9 2.86340 -0.00526 0.00289 -0.02160 -0.01872 2.84468 R10 1.99664 0.00508 0.00102 0.01060 0.01161 2.00825 R11 2.28833 0.00221 0.00345 0.00163 0.00508 2.29341 R12 2.62837 -0.00681 0.00318 -0.01820 -0.01502 2.61334 R13 2.29770 0.00560 0.00298 0.00600 0.00898 2.30668 R14 2.59781 -0.00257 0.00363 -0.00761 -0.00398 2.59383 R15 2.74492 -0.00057 -0.00156 -0.00003 -0.00159 2.74333 R16 2.74899 -0.00031 -0.00176 0.00084 -0.00093 2.74806 R17 2.06004 0.00376 -0.00161 0.01077 0.00915 2.06920 R18 2.05792 0.00335 -0.00152 0.00969 0.00817 2.06609 R19 2.05067 0.00456 -0.00122 0.01213 0.01091 2.06158 R20 2.05072 0.00468 -0.00122 0.01241 0.01119 2.06191 R21 2.05971 0.00405 -0.00160 0.01141 0.00982 2.06953 R22 2.05658 0.00316 -0.00146 0.00918 0.00772 2.06429 A1 1.66247 -0.00535 -0.00300 -0.01880 -0.02196 1.64051 A2 2.30011 -0.00339 0.00201 -0.02330 -0.02106 2.27905 A3 2.31712 0.00895 0.00113 0.04231 0.04344 2.36057 A4 1.47415 0.00816 0.00295 0.02863 0.03149 1.50565 A5 2.00692 -0.00439 -0.00012 -0.03653 -0.03657 1.97035 A6 2.01757 -0.00175 -0.00107 0.01146 0.01095 2.02852 A7 1.97635 -0.00221 0.00026 -0.02186 -0.02101 1.95534 A8 2.21460 -0.00956 -0.00558 -0.01448 -0.02066 2.19394 A9 1.77898 0.00801 0.00315 0.02394 0.02690 1.80587 A10 1.50949 -0.00201 0.00270 -0.01776 -0.01530 1.49419 A11 1.92255 0.00290 0.00138 0.00129 0.00224 1.92479 A12 2.22827 -0.00814 -0.00597 -0.01860 -0.02370 2.20457 A13 2.01761 -0.00114 -0.00067 -0.00534 -0.00605 2.01156 A14 1.91671 0.00608 0.00099 0.02455 0.02529 1.94200 A15 1.85690 0.00182 0.00155 0.01151 0.01291 1.86981 A16 1.63669 -0.00081 -0.00264 0.00655 0.00321 1.63990 A17 2.32730 0.00577 0.00109 0.02615 0.02652 2.35383 A18 2.31745 -0.00476 0.00160 -0.02893 -0.02800 2.28944 A19 2.10402 0.01078 -0.00112 0.03799 0.03676 2.14078 A20 2.09717 -0.02043 0.00161 -0.07437 -0.07286 2.02431 A21 2.07622 0.00987 -0.00023 0.03324 0.03291 2.10913 A22 2.06625 0.01413 -0.00042 0.04924 0.04870 2.11495 A23 2.15988 -0.03155 0.00097 -0.11188 -0.11104 2.04884 A24 2.05477 0.01747 -0.00044 0.06068 0.06010 2.11487 A25 1.97600 0.00812 -0.00274 0.03229 0.02955 2.00555 A26 1.98863 0.00705 -0.00339 0.03001 0.02662 2.01525 A27 1.91907 -0.00103 -0.00037 -0.00346 -0.00401 1.91505 A28 1.93063 -0.00070 -0.00090 -0.00021 -0.00127 1.92936 A29 1.84277 -0.00904 0.00317 -0.05544 -0.05255 1.79022 A30 1.91907 0.00213 -0.00042 0.01480 0.01429 1.93336 A31 1.92558 0.00403 -0.00070 0.02013 0.01910 1.94468 A32 1.92559 0.00426 -0.00071 0.02192 0.02093 1.94652 A33 1.84487 -0.00850 0.00305 -0.05272 -0.04991 1.79495 A34 1.91452 -0.00105 -0.00014 -0.00404 -0.00435 1.91017 A35 1.93588 -0.00023 -0.00114 0.00302 0.00175 1.93763 A36 1.92430 0.00352 -0.00064 0.01694 0.01599 1.94029 A37 1.92294 0.00375 -0.00059 0.01889 0.01808 1.94103 A38 1.92018 0.00217 -0.00048 0.01570 0.01514 1.93532 D1 0.01999 0.00029 -0.00071 0.03633 0.03573 0.05572 D2 -1.95375 -0.00065 -0.00239 0.05062 0.04831 -1.90544 D3 2.26240 -0.00667 -0.00574 0.03811 0.03262 2.29502 D4 3.07863 0.00332 0.00144 0.04136 0.04330 3.12193 D5 1.10489 0.00239 -0.00024 0.05564 0.05587 1.16077 D6 -0.96214 -0.00364 -0.00359 0.04313 0.04018 -0.92196 D7 -0.02084 -0.00019 0.00074 -0.03750 -0.03616 -0.05701 D8 3.06132 0.00283 0.00198 0.02504 0.02919 3.09052 D9 -3.07819 -0.00232 -0.00148 -0.03755 -0.03907 -3.11726 D10 0.00398 0.00070 -0.00024 0.02500 0.02629 0.03026 D11 -0.01769 -0.00027 0.00059 -0.03201 -0.03152 -0.04922 D12 -2.04255 0.00139 0.00001 -0.01971 -0.01953 -2.06207 D13 1.94481 0.00389 0.00229 -0.01947 -0.01708 1.92772 D14 1.98683 -0.00177 0.00180 -0.06166 -0.06011 1.92672 D15 -0.03803 -0.00011 0.00122 -0.04936 -0.04811 -0.08614 D16 -2.33386 0.00238 0.00350 -0.04912 -0.04567 -2.37953 D17 -2.07775 -0.00177 0.00130 -0.06539 -0.06409 -2.14184 D18 2.18058 -0.00011 0.00073 -0.05309 -0.05209 2.12849 D19 -0.11525 0.00238 0.00300 -0.05285 -0.04965 -0.16490 D20 1.25669 -0.00262 0.00121 -0.08837 -0.08689 1.16980 D21 -1.95925 -0.00102 0.00335 -0.11720 -0.11351 -2.07276 D22 3.05522 0.00104 0.00083 -0.04735 -0.04676 3.00845 D23 -0.16072 0.00263 0.00298 -0.07618 -0.07339 -0.23411 D24 -0.93277 -0.00195 -0.00033 -0.06686 -0.06732 -1.00009 D25 2.13448 -0.00035 0.00181 -0.09569 -0.09395 2.04053 D26 0.02004 0.00025 -0.00071 0.03626 0.03539 0.05542 D27 -3.06268 -0.00332 -0.00192 -0.02874 -0.02908 -3.09175 D28 1.95200 0.00237 0.00207 0.02840 0.02988 1.98187 D29 -1.13072 -0.00120 0.00086 -0.03661 -0.03459 -1.16530 D30 -2.23064 0.00862 0.00441 0.05856 0.06241 -2.16823 D31 0.96983 0.00505 0.00320 -0.00644 -0.00206 0.96778 D32 2.39086 -0.00154 -0.00023 -0.09113 -0.09127 2.29959 D33 -0.86718 0.00138 0.00306 -0.12045 -0.11733 -0.98451 D34 -2.12428 -0.00331 0.00101 -0.10402 -0.10333 -2.22760 D35 0.90087 -0.00038 0.00429 -0.13334 -0.12938 0.77149 D36 0.07114 0.00026 0.00188 -0.08776 -0.08562 -0.01449 D37 3.09628 0.00319 0.00517 -0.11708 -0.11168 2.98460 D38 -2.38125 -0.00930 0.00114 -0.22710 -0.22600 -2.60726 D39 0.64574 -0.00632 0.00434 -0.25549 -0.25112 0.39462 D40 -2.75551 -0.00574 0.00075 -0.14037 -0.13954 -2.89506 D41 0.31219 -0.00427 0.00288 -0.16942 -0.16662 0.14557 D42 2.88160 0.00062 -0.00043 0.01736 0.01684 2.89844 D43 -1.32720 -0.00055 0.00050 0.00558 0.00628 -1.32092 D44 0.79754 0.00133 -0.00091 0.02458 0.02355 0.82109 D45 -1.20968 -0.00061 0.00058 -0.00126 -0.00048 -1.21016 D46 0.91325 0.00093 -0.00076 0.01487 0.01394 0.92719 D47 2.99642 0.00031 -0.00023 0.00829 0.00801 3.00443 Item Value Threshold Converged? Maximum Force 0.031552 0.000450 NO RMS Force 0.006383 0.000300 NO Maximum Displacement 0.873985 0.001800 NO RMS Displacement 0.194981 0.001200 NO Predicted change in Energy=-1.346711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585765 -0.215359 0.199149 2 6 0 -0.064397 -0.279531 0.170488 3 6 0 -0.099877 1.287022 0.201460 4 6 0 -1.624004 1.136173 0.150814 5 1 0 0.335524 -0.670222 -0.795376 6 1 0 0.368033 1.702636 -0.721602 7 6 0 0.324062 2.165807 1.347786 8 6 0 0.581029 -1.160565 1.197587 9 8 0 1.057623 3.121830 1.203603 10 8 0 0.442793 -2.372967 1.166873 11 8 0 -0.306964 1.932124 2.555953 12 8 0 1.429044 -0.564728 2.097516 13 6 0 2.271463 -1.473236 2.858878 14 1 0 1.656679 -2.047388 3.559844 15 1 0 2.820522 -2.140000 2.188563 16 1 0 2.942520 -0.791532 3.383392 17 6 0 -0.455380 3.100731 3.404352 18 1 0 -1.177111 2.767698 4.151833 19 1 0 0.508523 3.341585 3.865033 20 1 0 -0.838793 3.951265 2.836133 21 1 0 -2.312315 -0.993541 0.181269 22 1 0 -2.397770 1.862979 0.101676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522991 0.000000 3 C 2.113059 1.567261 0.000000 4 C 1.352936 2.106414 1.532411 0.000000 5 H 2.210731 1.116005 2.239210 2.828089 0.000000 6 H 2.888565 2.216259 1.115220 2.247265 2.374227 7 C 3.261404 2.741644 1.505341 2.507558 3.554762 8 C 2.566182 1.499243 2.728843 3.351553 2.067029 9 O 4.374158 3.727669 2.389690 3.498903 4.347068 10 O 3.115575 2.373289 3.823877 4.197391 2.600244 11 O 3.435337 3.262009 2.450037 2.855315 4.291433 12 O 3.579795 2.454616 3.059675 4.000477 3.094469 13 C 4.851249 3.756144 4.506013 5.414544 4.212631 14 H 5.016378 4.192273 5.048022 5.702581 4.754995 15 H 5.203593 3.982051 4.921564 5.885537 4.152030 16 H 5.565676 4.430175 4.868394 5.917664 4.926789 17 C 4.748425 4.694349 3.697897 3.976264 5.699415 18 H 4.968836 5.135645 4.354111 4.343931 6.211459 19 H 5.520561 5.204842 4.244190 4.817358 6.151742 20 H 4.987224 5.060137 3.819121 3.968908 5.993748 21 H 1.064783 2.358615 3.177461 2.238388 2.840673 22 H 2.233459 3.168551 2.371075 1.062721 3.833107 6 7 8 9 10 6 H 0.000000 7 C 2.121044 0.000000 8 C 3.453487 3.339662 0.000000 9 O 2.489189 1.213623 4.308838 0.000000 10 O 4.492490 4.543930 1.220644 5.529210 0.000000 11 O 3.354199 1.382921 3.492623 2.259723 4.585355 12 O 3.770160 3.039556 1.372597 3.811528 2.260203 13 C 5.150635 4.395271 2.390652 5.032690 2.648854 14 H 5.835586 4.941668 2.742943 5.712403 2.702930 15 H 5.408291 5.047692 2.637547 5.636028 2.598407 16 H 5.449755 4.443632 3.238915 4.859909 3.696286 17 C 4.433528 2.389786 4.909440 2.670752 5.981170 18 H 5.222278 3.237047 5.220141 3.716383 6.161210 19 H 4.872690 2.784423 5.233534 2.726355 6.319849 20 H 4.378383 2.599090 5.552615 2.636192 6.665193 21 H 3.907532 4.276999 3.071196 5.416450 3.234943 22 H 2.890184 3.008798 4.383615 3.839101 5.210248 11 12 13 14 15 11 O 0.000000 12 O 3.075412 0.000000 13 C 4.282117 1.454210 0.000000 14 H 4.549748 2.094875 1.094971 0.000000 15 H 5.147653 2.103802 1.093326 1.800977 0.000000 16 H 4.319966 1.998881 1.090942 1.806017 1.805787 17 C 1.451706 4.323710 5.352979 5.566695 6.298804 18 H 2.000543 4.702906 5.616931 5.618350 6.627291 19 H 2.089328 4.385289 5.225209 5.518372 6.180911 20 H 2.106721 5.107135 6.252953 6.537199 7.135365 21 H 4.268497 4.225359 5.330171 5.317733 5.629353 22 H 3.224861 4.951934 6.366650 6.609724 6.899965 16 17 18 19 20 16 H 0.000000 17 C 5.166805 0.000000 18 H 5.498179 1.091116 0.000000 19 H 4.820682 1.095147 1.803596 0.000000 20 H 6.090315 1.092376 1.801765 1.801556 0.000000 21 H 6.156923 5.531684 5.585784 6.349847 5.802643 22 H 6.806966 4.026484 4.325771 4.979525 3.777380 21 22 21 H 0.000000 22 H 2.858905 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.381718 2.202687 -0.675679 2 6 0 0.852321 1.255951 0.420553 3 6 0 -0.663460 1.081154 0.778551 4 6 0 -0.921649 2.113759 -0.323878 5 1 0 1.416559 1.776196 1.230768 6 1 0 -0.858635 1.435728 1.817734 7 6 0 -1.491419 -0.158652 0.570192 8 6 0 1.782881 0.160134 -0.004853 9 8 0 -2.200730 -0.625813 1.437093 10 8 0 2.912284 0.406791 -0.396747 11 8 0 -1.538772 -0.645292 -0.723412 12 8 0 1.360849 -1.133121 0.177912 13 6 0 2.393083 -2.150461 0.058579 14 1 0 2.720119 -2.224615 -0.983779 15 1 0 3.236963 -1.919572 0.714261 16 1 0 1.873353 -3.054753 0.378408 17 6 0 -2.772466 -1.324062 -1.076567 18 1 0 -2.709414 -1.391735 -2.163755 19 1 0 -2.785344 -2.318712 -0.618469 20 1 0 -3.642861 -0.741272 -0.766640 21 1 0 0.936021 2.768636 -1.387165 22 1 0 -1.821862 2.566523 -0.661511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2754668 0.7405066 0.5656675 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1214573506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.014049 -0.003096 0.019684 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.192279361201 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9951 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 -0.004142753 0.014569718 -0.005859272 2 6 0.004104859 0.000793929 0.010162621 3 6 -0.005833691 0.000284140 0.001510989 4 6 -0.001020879 -0.016308695 -0.000516011 5 1 -0.000184657 0.002368521 -0.004545767 6 1 -0.000494175 0.001232829 -0.000220449 7 6 0.007230357 0.006593185 0.002028379 8 6 0.000505144 -0.016638239 0.001959733 9 8 -0.002003248 -0.003405464 0.002610976 10 8 0.002442145 0.009748689 0.004528576 11 8 -0.004996727 -0.001548837 -0.011456032 12 8 -0.003106835 0.002835846 -0.009269432 13 6 -0.000612155 -0.001879173 0.003482514 14 1 -0.000933295 -0.000057626 -0.000655088 15 1 -0.000638418 -0.000270177 -0.001102720 16 1 0.001030341 0.002506644 0.000898250 17 6 0.004696846 0.000818039 0.004775973 18 1 -0.001523560 -0.002035932 0.001349110 19 1 0.000801846 0.000092856 -0.000744103 20 1 0.000475518 -0.000014199 -0.001351958 21 1 0.002071402 -0.002066632 0.001829950 22 1 0.002131934 0.002380576 0.000583762 ------------------------------------------------------------------- Cartesian Forces: Max 0.016638239 RMS 0.004939039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015145278 RMS 0.003635405 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.48D-02 DEPred=-1.35D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 8.4853D-01 1.8185D+00 Trust test= 1.10D+00 RLast= 6.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00237 0.00240 0.00298 Eigenvalues --- 0.00540 0.00592 0.01069 0.01295 0.01295 Eigenvalues --- 0.01319 0.03146 0.03469 0.03988 0.05966 Eigenvalues --- 0.07183 0.07310 0.09218 0.10242 0.10355 Eigenvalues --- 0.10975 0.10993 0.13156 0.15152 0.15901 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16257 0.20704 0.21783 0.24756 0.24874 Eigenvalues --- 0.25000 0.25001 0.25241 0.25816 0.27188 Eigenvalues --- 0.28153 0.28515 0.32479 0.32511 0.34360 Eigenvalues --- 0.36566 0.37035 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37876 0.40153 0.40945 Eigenvalues --- 0.40986 0.41312 0.60004 0.80750 0.93273 RFO step: Lambda=-1.09570973D-02 EMin= 2.29045499D-03 Quartic linear search produced a step of 0.80483. Iteration 1 RMS(Cart)= 0.20173246 RMS(Int)= 0.04578004 Iteration 2 RMS(Cart)= 0.14350044 RMS(Int)= 0.01441269 Iteration 3 RMS(Cart)= 0.04891731 RMS(Int)= 0.00149980 Iteration 4 RMS(Cart)= 0.00173685 RMS(Int)= 0.00100707 Iteration 5 RMS(Cart)= 0.00000234 RMS(Int)= 0.00100706 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87804 0.00103 0.00856 0.01076 0.01956 2.89759 R2 2.55668 -0.00874 0.02503 -0.03845 -0.01310 2.54358 R3 2.01215 0.00007 0.01051 -0.00271 0.00779 2.01994 R4 2.96169 -0.00317 -0.01166 0.02558 0.01360 2.97529 R5 2.10894 0.00304 0.00968 0.01079 0.02048 2.12942 R6 2.83316 0.00153 -0.02959 0.03901 0.00943 2.84258 R7 2.89584 0.00051 0.03906 -0.01478 0.02411 2.91994 R8 2.10746 0.00043 0.00791 -0.00100 0.00690 2.11436 R9 2.84468 -0.00051 -0.01506 0.01593 0.00087 2.84555 R10 2.00825 0.00005 0.00935 -0.00215 0.00720 2.01545 R11 2.29341 -0.00420 0.00409 -0.00632 -0.00223 2.29118 R12 2.61334 -0.00579 -0.01209 -0.01273 -0.02482 2.58852 R13 2.30668 -0.01007 0.00723 -0.02033 -0.01310 2.29358 R14 2.59383 -0.00563 -0.00320 -0.02212 -0.02532 2.56851 R15 2.74333 0.00098 -0.00128 0.00410 0.00282 2.74614 R16 2.74806 0.00052 -0.00075 0.00156 0.00082 2.74888 R17 2.06920 0.00013 0.00737 -0.00435 0.00302 2.07221 R18 2.06609 0.00052 0.00658 -0.00232 0.00426 2.07034 R19 2.06158 0.00263 0.00878 0.00612 0.01490 2.07648 R20 2.06191 0.00255 0.00901 0.00569 0.01470 2.07661 R21 2.06953 0.00041 0.00790 -0.00334 0.00456 2.07408 R22 2.06429 0.00053 0.00621 -0.00206 0.00415 2.06844 A1 1.64051 0.00033 -0.01768 0.01807 -0.00007 1.64044 A2 2.27905 -0.00304 -0.01695 -0.02314 -0.04108 2.23797 A3 2.36057 0.00291 0.03496 0.01012 0.04417 2.40474 A4 1.50565 -0.00054 0.02535 -0.02323 0.00187 1.50751 A5 1.97035 -0.00206 -0.02943 -0.01370 -0.04366 1.92669 A6 2.02852 0.00281 0.00881 0.02226 0.03147 2.05999 A7 1.95534 -0.00035 -0.01691 -0.01416 -0.03164 1.92370 A8 2.19394 -0.00482 -0.01663 0.00446 -0.01191 2.18204 A9 1.80587 0.00396 0.02165 0.01652 0.03830 1.84417 A10 1.49419 -0.00131 -0.01231 0.00338 -0.00907 1.48512 A11 1.92479 0.00290 0.00180 0.00767 0.00916 1.93396 A12 2.20457 -0.00677 -0.01908 -0.01921 -0.03743 2.16713 A13 2.01156 -0.00062 -0.00487 0.00599 0.00081 2.01237 A14 1.94200 0.00418 0.02035 0.00216 0.02231 1.96430 A15 1.86981 0.00126 0.01039 0.00160 0.01149 1.88129 A16 1.63990 0.00162 0.00258 0.00727 0.00921 1.64911 A17 2.35383 0.00238 0.02135 0.01709 0.03785 2.39168 A18 2.28944 -0.00401 -0.02254 -0.02411 -0.04717 2.24228 A19 2.14078 0.00817 0.02959 0.03449 0.05989 2.20067 A20 2.02431 -0.01047 -0.05864 -0.01396 -0.07677 1.94754 A21 2.10913 0.00272 0.02649 0.00321 0.02556 2.13469 A22 2.11495 0.01267 0.03919 0.04576 0.08364 2.19859 A23 2.04884 -0.01515 -0.08937 -0.01340 -0.10409 1.94475 A24 2.11487 0.00264 0.04837 -0.02210 0.02494 2.13982 A25 2.00555 0.00364 0.02379 0.01043 0.03422 2.03977 A26 2.01525 0.00231 0.02142 0.00106 0.02248 2.03774 A27 1.91505 -0.00118 -0.00323 -0.01115 -0.01472 1.90033 A28 1.92936 -0.00126 -0.00102 -0.01364 -0.01499 1.91437 A29 1.79022 -0.00100 -0.04229 0.01579 -0.02693 1.76329 A30 1.93336 0.00055 0.01150 -0.00324 0.00795 1.94131 A31 1.94468 0.00127 0.01537 0.00581 0.02066 1.96534 A32 1.94652 0.00143 0.01685 0.00701 0.02339 1.96991 A33 1.79495 -0.00130 -0.04017 0.01179 -0.02877 1.76618 A34 1.91017 -0.00062 -0.00350 -0.00519 -0.00899 1.90118 A35 1.93763 -0.00146 0.00141 -0.01695 -0.01583 1.92180 A36 1.94029 0.00125 0.01287 0.00704 0.01945 1.95974 A37 1.94103 0.00166 0.01456 0.01029 0.02443 1.96546 A38 1.93532 0.00031 0.01218 -0.00616 0.00577 1.94108 D1 0.05572 -0.00089 0.02876 -0.05193 -0.02300 0.03272 D2 -1.90544 -0.00007 0.03888 -0.02510 0.01415 -1.89129 D3 2.29502 -0.00591 0.02625 -0.05335 -0.02568 2.26934 D4 3.12193 0.00184 0.03485 0.01119 0.04401 -3.11724 D5 1.16077 0.00266 0.04497 0.03802 0.08117 1.24194 D6 -0.92196 -0.00317 0.03234 0.00977 0.04134 -0.88062 D7 -0.05701 0.00098 -0.02910 0.05241 0.02363 -0.03337 D8 3.09052 0.00272 0.02350 0.00793 0.03421 3.12473 D9 -3.11726 -0.00152 -0.03144 -0.01328 -0.04793 3.11800 D10 0.03026 0.00022 0.02116 -0.05776 -0.03735 -0.00708 D11 -0.04922 0.00096 -0.02537 0.04642 0.02068 -0.02854 D12 -2.06207 0.00185 -0.01571 0.03806 0.02242 -2.03965 D13 1.92772 0.00366 -0.01375 0.04727 0.03351 1.96123 D14 1.92672 -0.00152 -0.04838 0.02054 -0.02826 1.89846 D15 -0.08614 -0.00063 -0.03872 0.01218 -0.02651 -0.11265 D16 -2.37953 0.00117 -0.03676 0.02139 -0.01543 -2.39495 D17 -2.14184 -0.00058 -0.05158 0.03488 -0.01675 -2.15859 D18 2.12849 0.00031 -0.04192 0.02652 -0.01500 2.11349 D19 -0.16490 0.00212 -0.03996 0.03572 -0.00392 -0.16882 D20 1.16980 -0.00020 -0.06993 -0.11491 -0.18479 0.98502 D21 -2.07276 0.00174 -0.09136 -0.00223 -0.09270 -2.16546 D22 3.00845 -0.00190 -0.03764 -0.12515 -0.16304 2.84542 D23 -0.23411 0.00004 -0.05907 -0.01248 -0.07095 -0.30506 D24 -1.00009 -0.00234 -0.05418 -0.12389 -0.17913 -1.17922 D25 2.04053 -0.00041 -0.07561 -0.01121 -0.08704 1.95349 D26 0.05542 -0.00087 0.02848 -0.05130 -0.02288 0.03254 D27 -3.09175 -0.00247 -0.02340 -0.00921 -0.03167 -3.12342 D28 1.98187 0.00167 0.02405 -0.04064 -0.01694 1.96493 D29 -1.16530 0.00007 -0.02784 0.00146 -0.02573 -1.19103 D30 -2.16823 0.00625 0.05023 -0.03222 0.01778 -2.15046 D31 0.96778 0.00464 -0.00166 0.00988 0.00899 0.97676 D32 2.29959 -0.00165 -0.07346 -0.15345 -0.22703 2.07256 D33 -0.98451 0.00186 -0.09443 0.03423 -0.05945 -1.04396 D34 -2.22760 -0.00361 -0.08316 -0.15737 -0.24158 -2.46919 D35 0.77149 -0.00010 -0.10413 0.03031 -0.07401 0.69748 D36 -0.01449 -0.00066 -0.06891 -0.14716 -0.21620 -0.23069 D37 2.98460 0.00285 -0.08988 0.04051 -0.04863 2.93598 D38 -2.60726 -0.00878 -0.18189 -0.36377 -0.54422 3.13171 D39 0.39462 -0.00484 -0.20211 -0.17697 -0.38053 0.01409 D40 -2.89506 -0.00450 -0.11231 -0.15418 -0.26518 3.12294 D41 0.14557 -0.00194 -0.13410 -0.03735 -0.17275 -0.02718 D42 2.89844 0.00027 0.01355 0.00468 0.01819 2.91663 D43 -1.32092 0.00075 0.00506 0.01662 0.02187 -1.29904 D44 0.82109 -0.00025 0.01896 -0.00601 0.01279 0.83389 D45 -1.21016 0.00055 -0.00038 0.01143 0.01125 -1.19891 D46 0.92719 -0.00039 0.01122 -0.00919 0.00187 0.92906 D47 3.00443 0.00014 0.00645 0.00137 0.00777 3.01220 Item Value Threshold Converged? Maximum Force 0.015145 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 1.919877 0.001800 NO RMS Displacement 0.374176 0.001200 NO Predicted change in Energy=-1.227219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635053 -0.262293 0.066184 2 6 0 -0.102188 -0.287169 0.095130 3 6 0 -0.175824 1.285387 0.071577 4 6 0 -1.705741 1.080321 0.001992 5 1 0 0.302774 -0.672789 -0.883171 6 1 0 0.294991 1.691437 -0.858656 7 6 0 0.236716 2.168596 1.219265 8 6 0 0.571459 -1.103916 1.163696 9 8 0 1.117555 3.001493 1.198715 10 8 0 0.403978 -2.288652 1.367275 11 8 0 -0.494596 1.904073 2.346886 12 8 0 1.429110 -0.348494 1.899352 13 6 0 2.127584 -1.019942 2.984375 14 1 0 1.403590 -1.277968 3.766499 15 1 0 2.632753 -1.913349 2.601071 16 1 0 2.828942 -0.235264 3.300287 17 6 0 -0.180861 2.685195 3.531452 18 1 0 -1.040389 2.451424 4.174978 19 1 0 0.765863 2.325630 3.954608 20 1 0 -0.122552 3.748135 3.276799 21 1 0 -2.310472 -1.090537 0.085716 22 1 0 -2.472200 1.819465 -0.058808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533340 0.000000 3 C 2.127132 1.574455 0.000000 4 C 1.346005 2.109523 1.545167 0.000000 5 H 2.196577 1.126841 2.230483 2.809100 0.000000 6 H 2.897836 2.232115 1.118873 2.262102 2.364366 7 C 3.277550 2.722006 1.505800 2.537565 3.535261 8 C 2.604142 1.504231 2.731287 3.362453 2.108964 9 O 4.417214 3.677087 2.426580 3.618570 4.300985 10 O 3.155411 2.424973 3.845616 4.202963 2.772322 11 O 3.345951 3.166375 2.379373 2.764773 4.208240 12 O 3.571698 2.367245 2.930212 3.933037 3.019311 13 C 4.821546 3.722442 4.370884 5.291512 4.290497 14 H 4.894618 4.089988 4.766318 5.422267 4.816376 15 H 5.231233 4.050198 4.951602 5.877058 4.371240 16 H 5.512478 4.343645 4.665359 5.759590 4.906555 17 C 4.776028 4.544166 3.732321 4.166290 5.567662 18 H 4.959846 5.002527 4.352587 4.442570 6.095053 19 H 5.251817 4.740865 4.128778 4.825225 5.710436 20 H 5.355301 5.138785 4.042451 4.510885 6.085296 21 H 1.068906 2.349895 3.194047 2.255069 2.818210 22 H 2.247255 3.174675 2.361267 1.066531 3.819867 6 7 8 9 10 6 H 0.000000 7 C 2.132799 0.000000 8 C 3.461263 3.290057 0.000000 9 O 2.574031 1.212443 4.141718 0.000000 10 O 4.561552 4.462840 1.213711 5.340716 0.000000 11 O 3.308196 1.369788 3.403587 2.263108 4.398411 12 O 3.613053 2.867065 1.359197 3.436622 2.257923 13 C 5.047659 4.105821 2.396549 4.514497 2.682435 14 H 5.606997 4.441711 2.738123 4.998911 2.788725 15 H 5.516278 4.930786 2.640106 5.330863 2.574984 16 H 5.237356 4.102296 3.227353 4.221617 3.719327 17 C 4.526261 2.405713 4.530962 2.688418 5.455717 18 H 5.262917 3.232218 4.930143 3.717182 5.695412 19 H 4.877646 2.790476 4.425919 2.859269 5.302532 20 H 4.637493 2.618676 5.337532 2.532543 6.353449 21 H 3.926787 4.288944 3.076971 5.452967 3.232044 22 H 2.883312 3.015557 4.393692 3.983076 5.213707 11 12 13 14 15 11 O 0.000000 12 O 2.995828 0.000000 13 C 3.978955 1.454642 0.000000 14 H 3.967845 2.085860 1.096568 0.000000 15 H 4.941420 2.095218 1.095579 1.809080 0.000000 16 H 4.065912 1.983676 1.098828 1.826530 1.828486 17 C 1.453196 3.802502 4.399574 4.274621 5.470707 18 H 1.984793 4.372235 4.848090 4.477528 5.917804 19 H 2.085962 3.437282 3.740119 3.664423 4.825586 20 H 2.098504 4.592100 5.280453 5.275474 6.332512 21 H 4.168691 4.221892 5.301278 5.232356 5.607094 22 H 3.115355 4.873874 6.203322 6.264887 6.860714 16 17 18 19 20 16 H 0.000000 17 C 4.200170 0.000000 18 H 4.791149 1.098892 0.000000 19 H 3.353000 1.097558 1.823989 0.000000 20 H 4.957755 1.094573 1.824996 1.808930 0.000000 21 H 6.121972 5.537553 5.557037 6.008524 6.195382 22 H 6.603600 4.346227 4.513800 5.181579 4.512969 21 22 21 H 0.000000 22 H 2.918074 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.563110 2.259015 -0.682540 2 6 0 0.912985 1.264189 0.430581 3 6 0 -0.628676 1.231245 0.748552 4 6 0 -0.750466 2.269784 -0.389053 5 1 0 1.470788 1.783755 1.260447 6 1 0 -0.830826 1.622701 1.777034 7 6 0 -1.511478 0.030850 0.531420 8 6 0 1.745934 0.064553 0.070333 9 8 0 -2.130062 -0.564919 1.387241 10 8 0 2.841321 0.088037 -0.451846 11 8 0 -1.522120 -0.355786 -0.782627 12 8 0 1.123261 -1.093642 0.414250 13 6 0 1.818713 -2.330763 0.095089 14 1 0 1.837321 -2.456555 -0.994081 15 1 0 2.832910 -2.301191 0.508396 16 1 0 1.175411 -3.068420 0.594537 17 6 0 -2.330522 -1.515422 -1.119540 18 1 0 -2.350896 -1.449928 -2.216289 19 1 0 -1.819820 -2.420329 -0.766042 20 1 0 -3.325922 -1.422642 -0.673827 21 1 0 1.221300 2.724739 -1.384286 22 1 0 -1.627056 2.757642 -0.751091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1817236 0.8574303 0.6126692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.0207410395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 0.012742 0.015809 0.030120 Ang= 4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.200981296734 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9949 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 0.003103148 0.005943496 0.002377368 2 6 0.002637407 -0.003231098 -0.005806515 3 6 -0.014068779 0.002525654 -0.003419638 4 6 0.005162861 -0.006052153 -0.001882298 5 1 0.000387355 0.001796718 0.002234349 6 1 -0.002174112 -0.000233655 0.002388089 7 6 0.016411396 -0.007792170 0.002382426 8 6 -0.013827433 -0.003940016 0.000190050 9 8 -0.006477769 -0.000985014 -0.000164946 10 8 0.002089979 0.005671363 -0.001362203 11 8 -0.002759404 0.001065276 -0.001540300 12 8 0.004308716 0.003496462 0.001409508 13 6 0.001014821 0.001881844 0.000392634 14 1 0.001277617 0.000125813 -0.000751427 15 1 0.000243957 0.000401750 0.001112225 16 1 0.000184849 -0.002337867 0.001117829 17 6 -0.001117179 -0.001468380 0.000953140 18 1 0.001828548 0.001497224 0.000706257 19 1 -0.001647295 0.000742823 -0.001068387 20 1 0.000270984 0.000071558 0.000827020 21 1 0.001500311 0.001958783 -0.000062410 22 1 0.001650023 -0.001138411 -0.000032772 ------------------------------------------------------------------- Cartesian Forces: Max 0.016411396 RMS 0.004104611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008194628 RMS 0.002291165 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.70D-03 DEPred=-1.23D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-01 DXNew= 1.4270D+00 2.8496D+00 Trust test= 7.09D-01 RLast= 9.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00236 0.00239 0.00283 Eigenvalues --- 0.00486 0.00574 0.01294 0.01295 0.01312 Eigenvalues --- 0.01872 0.03120 0.03435 0.04215 0.06075 Eigenvalues --- 0.07259 0.07317 0.09110 0.10405 0.10488 Eigenvalues --- 0.11143 0.11165 0.13735 0.14000 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16068 Eigenvalues --- 0.16299 0.20437 0.21031 0.24540 0.24996 Eigenvalues --- 0.25004 0.25038 0.25308 0.25793 0.27049 Eigenvalues --- 0.28392 0.28571 0.32469 0.32609 0.34287 Eigenvalues --- 0.36682 0.37063 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.38119 0.40190 0.40978 Eigenvalues --- 0.41017 0.41724 0.58994 0.80726 0.90414 RFO step: Lambda=-6.88033655D-03 EMin= 2.30315094D-03 Quartic linear search produced a step of -0.04190. Iteration 1 RMS(Cart)= 0.16844369 RMS(Int)= 0.01951020 Iteration 2 RMS(Cart)= 0.04581381 RMS(Int)= 0.00245966 Iteration 3 RMS(Cart)= 0.00146345 RMS(Int)= 0.00230488 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00230488 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00230488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 -0.00494 -0.00082 -0.00558 -0.00605 2.89154 R2 2.54358 -0.00596 0.00055 -0.01307 -0.01225 2.53133 R3 2.01994 -0.00247 -0.00033 -0.00362 -0.00395 2.01599 R4 2.97529 -0.00556 -0.00057 -0.02627 -0.02709 2.94820 R5 2.12942 -0.00242 -0.00086 0.00044 -0.00041 2.12901 R6 2.84258 -0.00349 -0.00039 -0.00301 -0.00340 2.83918 R7 2.91994 -0.00625 -0.00101 -0.01558 -0.01691 2.90303 R8 2.11436 -0.00299 -0.00029 -0.00691 -0.00719 2.10717 R9 2.84555 -0.00065 -0.00004 0.00063 0.00060 2.84615 R10 2.01545 -0.00197 -0.00030 -0.00231 -0.00261 2.01284 R11 2.29118 -0.00538 0.00009 -0.00051 -0.00041 2.29077 R12 2.58852 0.00136 0.00104 -0.00106 -0.00002 2.58850 R13 2.29358 -0.00605 0.00055 -0.00745 -0.00691 2.28668 R14 2.56851 0.00819 0.00106 0.01690 0.01796 2.58647 R15 2.74614 0.00147 -0.00012 0.00088 0.00076 2.74690 R16 2.74888 0.00267 -0.00003 0.00223 0.00219 2.75107 R17 2.07221 -0.00141 -0.00013 -0.00628 -0.00641 2.06580 R18 2.07034 -0.00060 -0.00018 -0.00349 -0.00367 2.06667 R19 2.07648 -0.00123 -0.00062 -0.00017 -0.00079 2.07570 R20 2.07661 -0.00134 -0.00062 -0.00057 -0.00118 2.07542 R21 2.07408 -0.00208 -0.00019 -0.00724 -0.00743 2.06665 R22 2.06844 -0.00011 -0.00017 -0.00223 -0.00240 2.06604 A1 1.64044 0.00019 0.00000 -0.00215 -0.00197 1.63847 A2 2.23797 -0.00002 0.00172 -0.01028 -0.00860 2.22937 A3 2.40474 -0.00016 -0.00185 0.01247 0.01058 2.41532 A4 1.50751 -0.00063 -0.00008 -0.00190 -0.00268 1.50483 A5 1.92669 0.00011 0.00183 -0.00227 -0.00053 1.92616 A6 2.05999 0.00082 -0.00132 0.00283 0.00058 2.06057 A7 1.92370 0.00091 0.00133 0.00212 0.00389 1.92759 A8 2.18204 -0.00306 0.00050 -0.05441 -0.05371 2.12833 A9 1.84417 0.00165 -0.00160 0.04605 0.04438 1.88855 A10 1.48512 0.00019 0.00038 0.00512 0.00609 1.49120 A11 1.93396 0.00148 -0.00038 0.02271 0.02187 1.95582 A12 2.16713 -0.00520 0.00157 -0.08105 -0.07895 2.08819 A13 2.01237 -0.00083 -0.00003 -0.00711 -0.00780 2.00457 A14 1.96430 0.00271 -0.00093 0.04249 0.04209 2.00639 A15 1.88129 0.00133 -0.00048 0.01553 0.01402 1.89532 A16 1.64911 0.00022 -0.00039 -0.00270 -0.00383 1.64528 A17 2.39168 0.00017 -0.00159 0.01559 0.01384 2.40552 A18 2.24228 -0.00042 0.00198 -0.01356 -0.01162 2.23066 A19 2.20067 0.00129 -0.00251 0.02796 0.01275 2.21343 A20 1.94754 -0.00061 0.00322 -0.02957 -0.03877 1.90877 A21 2.13469 -0.00060 -0.00107 0.00798 -0.00553 2.12916 A22 2.19859 0.00095 -0.00350 0.04027 0.03180 2.23039 A23 1.94475 -0.00065 0.00436 -0.04898 -0.04937 1.89537 A24 2.13982 -0.00032 -0.00105 0.00732 0.00165 2.14147 A25 2.03977 -0.00117 -0.00143 0.00114 -0.00029 2.03948 A26 2.03774 0.00186 -0.00094 0.00659 0.00565 2.04339 A27 1.90033 0.00003 0.00062 -0.00613 -0.00552 1.89481 A28 1.91437 0.00099 0.00063 -0.00231 -0.00171 1.91266 A29 1.76329 0.00342 0.00113 0.02050 0.02161 1.78490 A30 1.94131 -0.00099 -0.00033 -0.00579 -0.00614 1.93516 A31 1.96534 -0.00123 -0.00087 -0.00131 -0.00218 1.96316 A32 1.96991 -0.00170 -0.00098 -0.00298 -0.00399 1.96592 A33 1.76618 0.00339 0.00121 0.01936 0.02056 1.78674 A34 1.90118 -0.00107 0.00038 -0.00960 -0.00925 1.89193 A35 1.92180 0.00092 0.00066 -0.00408 -0.00346 1.91834 A36 1.95974 -0.00084 -0.00082 0.00089 0.00009 1.95983 A37 1.96546 -0.00117 -0.00102 0.00203 0.00098 1.96644 A38 1.94108 -0.00083 -0.00024 -0.00704 -0.00734 1.93374 D1 0.03272 0.00042 0.00096 0.02651 0.02743 0.06015 D2 -1.89129 -0.00033 -0.00059 0.02511 0.02431 -1.86698 D3 2.26934 -0.00331 0.00108 -0.03804 -0.03714 2.23220 D4 -3.11724 0.00121 -0.00184 0.03062 0.02905 -3.08820 D5 1.24194 0.00047 -0.00340 0.02922 0.02592 1.26786 D6 -0.88062 -0.00252 -0.00173 -0.03394 -0.03553 -0.91615 D7 -0.03337 -0.00043 -0.00099 -0.02691 -0.02775 -0.06113 D8 3.12473 0.00159 -0.00143 0.02042 0.01957 -3.13889 D9 3.11800 -0.00136 0.00201 -0.03150 -0.02949 3.08851 D10 -0.00708 0.00066 0.00156 0.01584 0.01783 0.01075 D11 -0.02854 -0.00036 -0.00087 -0.02312 -0.02395 -0.05249 D12 -2.03965 0.00033 -0.00094 -0.01934 -0.01997 -2.05962 D13 1.96123 0.00202 -0.00140 0.01572 0.01450 1.97574 D14 1.89846 -0.00041 0.00118 -0.02610 -0.02525 1.87321 D15 -0.11265 0.00028 0.00111 -0.02232 -0.02127 -0.13392 D16 -2.39495 0.00197 0.00065 0.01273 0.01320 -2.38175 D17 -2.15859 0.00020 0.00070 -0.00543 -0.00501 -2.16360 D18 2.11349 0.00089 0.00063 -0.00165 -0.00102 2.11246 D19 -0.16882 0.00258 0.00016 0.03341 0.03345 -0.13537 D20 0.98502 0.00209 0.00774 -0.00037 0.00789 0.99291 D21 -2.16546 -0.00017 0.00388 -0.17618 -0.17237 -2.33783 D22 2.84542 -0.00042 0.00683 -0.04217 -0.03485 2.81057 D23 -0.30506 -0.00268 0.00297 -0.21799 -0.21511 -0.52017 D24 -1.17922 -0.00001 0.00751 -0.03760 -0.03022 -1.20944 D25 1.95349 -0.00227 0.00365 -0.21341 -0.21048 1.74301 D26 0.03254 0.00043 0.00096 0.02646 0.02746 0.06000 D27 -3.12342 -0.00132 0.00133 -0.01436 -0.01240 -3.13582 D28 1.96493 0.00209 0.00071 0.05346 0.05381 2.01874 D29 -1.19103 0.00034 0.00108 0.01264 0.01396 -1.17708 D30 -2.15046 0.00555 -0.00074 0.10529 0.10428 -2.04618 D31 0.97676 0.00380 -0.00038 0.06448 0.06443 1.04119 D32 2.07256 0.00126 0.00951 0.02563 0.03580 2.10836 D33 -1.04396 -0.00245 0.00249 -0.25977 -0.25607 -1.30003 D34 -2.46919 0.00078 0.01012 0.02108 0.02986 -2.43932 D35 0.69748 -0.00293 0.00310 -0.26432 -0.26201 0.43547 D36 -0.23069 0.00273 0.00906 0.05518 0.06409 -0.16660 D37 2.93598 -0.00098 0.00204 -0.23022 -0.22778 2.70820 D38 3.13171 0.00149 0.02280 -0.01003 0.01046 -3.14102 D39 0.01409 -0.00209 0.01594 -0.28327 -0.26501 -0.25092 D40 3.12294 0.00157 0.01111 0.04760 0.05690 -3.10334 D41 -0.02718 -0.00059 0.00724 -0.12110 -0.11205 -0.13924 D42 2.91663 0.00031 -0.00076 0.01097 0.01024 2.92687 D43 -1.29904 0.00060 -0.00092 0.01767 0.01669 -1.28235 D44 0.83389 -0.00054 -0.00054 0.00011 -0.00040 0.83348 D45 -1.19891 0.00031 -0.00047 0.00802 0.00754 -1.19137 D46 0.92906 -0.00028 -0.00008 -0.00444 -0.00452 0.92454 D47 3.01220 -0.00002 -0.00033 0.00183 0.00153 3.01373 Item Value Threshold Converged? Maximum Force 0.008195 0.000450 NO RMS Force 0.002291 0.000300 NO Maximum Displacement 0.672605 0.001800 NO RMS Displacement 0.184142 0.001200 NO Predicted change in Energy=-4.996581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664908 -0.216755 0.073786 2 6 0 -0.138657 -0.310649 0.129087 3 6 0 -0.144816 1.249221 0.101928 4 6 0 -1.669800 1.118744 -0.029858 5 1 0 0.264299 -0.719498 -0.840317 6 1 0 0.370578 1.654418 -0.800045 7 6 0 0.325331 2.017163 1.309245 8 6 0 0.481462 -1.083594 1.258381 9 8 0 1.238772 2.812861 1.353706 10 8 0 0.287026 -2.238989 1.560864 11 8 0 -0.630934 1.954656 2.287985 12 8 0 1.510301 -0.346108 1.778912 13 6 0 2.276302 -0.948315 2.860555 14 1 0 1.635763 -1.018280 3.743646 15 1 0 2.627476 -1.937766 2.554442 16 1 0 3.097189 -0.230590 2.992921 17 6 0 -0.342340 2.647001 3.533104 18 1 0 -1.318345 2.642277 4.036675 19 1 0 0.409936 2.072699 4.081074 20 1 0 0.018211 3.657409 3.322422 21 1 0 -2.369902 -1.016707 0.107872 22 1 0 -2.387506 1.901580 -0.111165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530136 0.000000 3 C 2.112004 1.560119 0.000000 4 C 1.339524 2.100673 1.536219 0.000000 5 H 2.193211 1.126622 2.220598 2.788677 0.000000 6 H 2.899668 2.232508 1.115065 2.245724 2.376634 7 C 3.236943 2.650804 1.506116 2.565326 3.480467 8 C 2.600304 1.502430 2.677991 3.337331 2.141089 9 O 4.387269 3.626750 2.434385 3.639240 4.270936 10 O 3.179760 2.439197 3.805599 4.199277 2.841662 11 O 3.269068 3.167773 2.347934 2.674021 4.211748 12 O 3.606402 2.332861 2.845480 3.940873 2.924432 13 C 4.882049 3.701292 4.277966 5.310267 4.218645 14 H 5.000475 4.088318 4.644796 5.452793 4.794049 15 H 5.247866 4.022604 4.884395 5.872601 4.311980 16 H 5.585616 4.321880 4.588929 5.803626 4.791452 17 C 4.681578 4.514035 3.710226 4.097855 5.552310 18 H 4.898843 5.037924 4.335898 4.356760 6.131178 19 H 5.060132 4.647526 4.101154 4.704794 5.660182 20 H 5.328759 5.095830 4.024616 4.531223 6.045351 21 H 1.066818 2.340389 3.175763 2.251502 2.815388 22 H 2.245818 3.163701 2.345345 1.065151 3.799182 6 7 8 9 10 6 H 0.000000 7 C 2.140732 0.000000 8 C 3.427262 3.105102 0.000000 9 O 2.595071 1.212224 3.970512 0.000000 10 O 4.554062 4.263755 1.210057 5.144893 0.000000 11 O 3.260230 1.369774 3.395361 2.259467 4.354080 12 O 3.457179 2.685105 1.368703 3.199002 2.264275 13 C 4.879138 3.873875 2.409712 4.182524 2.704118 14 H 5.421174 4.105783 2.741025 4.532886 2.841436 15 H 5.408323 4.742557 2.648540 5.093007 2.560399 16 H 5.037286 3.945929 3.252426 3.924708 3.739180 17 C 4.502184 2.405833 4.446387 2.697629 5.306480 18 H 5.217489 3.245199 4.984008 3.710292 5.703824 19 H 4.899166 2.773676 4.234961 2.945054 4.995720 20 H 4.596833 2.614883 5.191530 2.465537 6.159777 21 H 3.933122 4.232250 3.075454 5.407422 3.265642 22 H 2.853537 3.064378 4.360952 4.015741 5.205104 11 12 13 14 15 11 O 0.000000 12 O 3.183953 0.000000 13 C 4.148144 1.455803 0.000000 14 H 4.011884 2.080321 1.093176 0.000000 15 H 5.083226 2.093538 1.093637 1.800876 0.000000 16 H 4.378485 2.001344 1.098411 1.822035 1.824101 17 C 1.453599 3.932960 4.498434 4.170313 5.549566 18 H 2.000818 4.693525 5.215083 4.712993 6.224412 19 H 2.076658 3.515875 3.754931 3.342254 4.830312 20 H 2.095427 4.542786 5.150241 4.965478 6.221257 21 H 4.075034 4.277621 5.400847 5.409640 5.639844 22 H 2.973935 4.880307 6.221264 6.290616 6.855369 16 17 18 19 20 16 H 0.000000 17 C 4.516934 0.000000 18 H 5.370263 1.098267 0.000000 19 H 3.702775 1.093624 1.820260 0.000000 20 H 4.970434 1.093302 1.824016 1.800085 0.000000 21 H 6.231418 5.409804 5.470779 5.749631 6.154979 22 H 6.653073 4.244886 4.346990 5.042800 4.545320 21 22 21 H 0.000000 22 H 2.926548 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.371198 2.337220 -0.563031 2 6 0 0.870746 1.292148 0.436766 3 6 0 -0.623895 1.125221 0.851680 4 6 0 -0.901441 2.253234 -0.153568 5 1 0 1.455377 1.787690 1.262551 6 1 0 -0.794889 1.396594 1.919616 7 6 0 -1.336206 -0.170575 0.565478 8 6 0 1.682956 0.142669 -0.088885 9 8 0 -1.854842 -0.908726 1.375193 10 8 0 2.711748 0.190884 -0.724102 11 8 0 -1.619989 -0.246992 -0.772398 12 8 0 1.210527 -1.015644 0.466516 13 6 0 1.902762 -2.248049 0.118159 14 1 0 1.720054 -2.463278 -0.937932 15 1 0 2.972894 -2.135258 0.313446 16 1 0 1.426194 -2.979763 0.784479 17 6 0 -2.312364 -1.440520 -1.229624 18 1 0 -2.616051 -1.161053 -2.247398 19 1 0 -1.604732 -2.274315 -1.222104 20 1 0 -3.164969 -1.649129 -0.577816 21 1 0 0.943741 2.879324 -1.281653 22 1 0 -1.839703 2.694925 -0.396712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1668728 0.8844034 0.6347985 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9777291720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998957 -0.030917 -0.022515 -0.024937 Ang= -5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.201282562293 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9949 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 0.000320094 -0.004053977 0.000606337 2 6 -0.001986601 -0.008373935 -0.003925530 3 6 -0.000337920 0.002338926 -0.003848490 4 6 0.000739971 0.003966845 0.003855671 5 1 0.001605783 -0.000758656 0.004890226 6 1 -0.000561426 0.001116891 0.001463503 7 6 -0.002348503 0.019098570 -0.010233570 8 6 0.002765856 -0.008272915 -0.011495690 9 8 0.000245479 -0.009984789 0.002977417 10 8 -0.002772019 0.006904341 0.003115042 11 8 0.000266255 -0.005368853 0.007396966 12 8 0.001747894 0.001909473 0.006127652 13 6 -0.000543091 0.001534504 -0.000836006 14 1 0.000561894 0.000029028 0.000817540 15 1 0.000951541 -0.000475240 0.000140189 16 1 -0.000819628 -0.001269737 -0.000039829 17 6 -0.001265853 -0.000918351 -0.000062491 18 1 0.001753548 0.000492116 -0.000396051 19 1 -0.000368855 0.000098283 0.000637253 20 1 -0.000109476 0.001556094 0.000457843 21 1 0.000097636 0.001347366 -0.000719289 22 1 0.000057419 -0.000915981 -0.000928694 ------------------------------------------------------------------- Cartesian Forces: Max 0.019098570 RMS 0.004254080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008077431 RMS 0.002132834 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.01D-04 DEPred=-5.00D-03 R= 6.03D-02 Trust test= 6.03D-02 RLast= 6.74D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00234 0.00237 0.00244 0.00302 Eigenvalues --- 0.00631 0.01293 0.01295 0.01307 0.01412 Eigenvalues --- 0.03134 0.03490 0.03765 0.04399 0.06402 Eigenvalues --- 0.07007 0.07385 0.08713 0.10460 0.10562 Eigenvalues --- 0.11060 0.11071 0.12171 0.13715 0.15919 Eigenvalues --- 0.15962 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16252 0.20328 0.20856 0.24330 0.24506 Eigenvalues --- 0.24937 0.25027 0.25202 0.25701 0.27099 Eigenvalues --- 0.27852 0.28506 0.32323 0.32532 0.34313 Eigenvalues --- 0.36302 0.37042 0.37197 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37654 0.40024 0.40644 Eigenvalues --- 0.40981 0.41171 0.59794 0.80726 0.86516 RFO step: Lambda=-2.84532090D-03 EMin= 2.28359878D-03 Quartic linear search produced a step of -0.47233. Iteration 1 RMS(Cart)= 0.06804696 RMS(Int)= 0.00254086 Iteration 2 RMS(Cart)= 0.00419656 RMS(Int)= 0.00022666 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00022657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 -0.00016 0.00286 -0.01076 -0.00809 2.88345 R2 2.53133 0.00332 0.00579 0.00390 0.00957 2.54091 R3 2.01599 -0.00110 0.00186 -0.00632 -0.00445 2.01154 R4 2.94820 0.00808 0.01280 -0.00044 0.01248 2.96068 R5 2.12901 -0.00336 0.00020 -0.01259 -0.01239 2.11661 R6 2.83918 -0.00104 0.00161 -0.01046 -0.00885 2.83033 R7 2.90303 -0.00117 0.00799 -0.02160 -0.01345 2.88958 R8 2.10717 -0.00104 0.00340 -0.00953 -0.00613 2.10104 R9 2.84615 0.00259 -0.00028 0.00497 0.00469 2.85083 R10 2.01284 -0.00064 0.00123 -0.00446 -0.00323 2.00961 R11 2.29077 -0.00626 0.00020 -0.00496 -0.00476 2.28601 R12 2.58850 0.00574 0.00001 0.01479 0.01480 2.60330 R13 2.28668 -0.00537 0.00326 -0.00477 -0.00150 2.28517 R14 2.58647 0.00472 -0.00848 0.02851 0.02003 2.60650 R15 2.74690 0.00113 -0.00036 0.00234 0.00198 2.74889 R16 2.75107 0.00022 -0.00104 0.00362 0.00258 2.75365 R17 2.06580 0.00033 0.00303 -0.00446 -0.00143 2.06437 R18 2.06667 0.00070 0.00173 -0.00218 -0.00045 2.06623 R19 2.07570 -0.00145 0.00037 -0.00689 -0.00652 2.06918 R20 2.07542 -0.00174 0.00056 -0.00750 -0.00695 2.06848 R21 2.06665 0.00001 0.00351 -0.00647 -0.00295 2.06370 R22 2.06604 0.00131 0.00113 -0.00018 0.00096 2.06700 A1 1.63847 0.00094 0.00093 0.00255 0.00347 1.64193 A2 2.22937 0.00040 0.00406 0.00455 0.00859 2.23796 A3 2.41532 -0.00133 -0.00500 -0.00717 -0.01218 2.40314 A4 1.50483 -0.00126 0.00127 -0.00566 -0.00419 1.50064 A5 1.92616 0.00142 0.00025 0.02516 0.02535 1.95151 A6 2.06057 -0.00024 -0.00028 -0.01875 -0.01859 2.04199 A7 1.92759 0.00121 -0.00184 0.01928 0.01723 1.94482 A8 2.12833 0.00074 0.02537 -0.02831 -0.00323 2.12510 A9 1.88855 -0.00147 -0.02096 0.01012 -0.01069 1.87786 A10 1.49120 -0.00040 -0.00287 0.00646 0.00334 1.49455 A11 1.95582 0.00115 -0.01033 0.01551 0.00525 1.96107 A12 2.08819 -0.00048 0.03729 -0.04500 -0.00788 2.08031 A13 2.00457 0.00069 0.00368 -0.00271 0.00130 2.00587 A14 2.00639 0.00035 -0.01988 0.02525 0.00510 2.01149 A15 1.89532 -0.00101 -0.00662 0.00109 -0.00504 1.89028 A16 1.64528 0.00077 0.00181 -0.00304 -0.00107 1.64421 A17 2.40552 -0.00098 -0.00654 -0.00081 -0.00763 2.39790 A18 2.23066 0.00023 0.00549 0.00504 0.01026 2.24091 A19 2.21343 -0.00022 -0.00602 0.00109 -0.00418 2.20924 A20 1.90877 0.00403 0.01831 0.01449 0.03353 1.94230 A21 2.12916 -0.00191 0.00261 -0.00367 -0.00035 2.12881 A22 2.23039 -0.00068 -0.01502 -0.00184 -0.01734 2.21305 A23 1.89537 0.00430 0.02332 0.01514 0.03797 1.93334 A24 2.14147 -0.00274 -0.00078 -0.00465 -0.00593 2.13554 A25 2.03948 0.00029 0.00014 -0.00777 -0.00763 2.03185 A26 2.04339 0.00100 -0.00267 0.00387 0.00120 2.04459 A27 1.89481 0.00131 0.00261 0.00515 0.00772 1.90253 A28 1.91266 0.00074 0.00081 0.00769 0.00847 1.92113 A29 1.78490 0.00004 -0.01021 0.02056 0.01032 1.79522 A30 1.93516 -0.00027 0.00290 -0.00622 -0.00336 1.93180 A31 1.96316 -0.00070 0.00103 -0.00995 -0.00896 1.95419 A32 1.96592 -0.00094 0.00188 -0.01386 -0.01201 1.95392 A33 1.78674 0.00046 -0.00971 0.02236 0.01262 1.79936 A34 1.89193 0.00076 0.00437 -0.00301 0.00134 1.89327 A35 1.91834 0.00095 0.00163 0.00793 0.00955 1.92789 A36 1.95983 -0.00076 -0.00004 -0.00820 -0.00827 1.95156 A37 1.96644 -0.00109 -0.00046 -0.01054 -0.01105 1.95539 A38 1.93374 -0.00014 0.00347 -0.00579 -0.00232 1.93142 D1 0.06015 -0.00052 -0.01296 -0.00302 -0.01591 0.04424 D2 -1.86698 -0.00145 -0.01148 -0.02323 -0.03470 -1.90168 D3 2.23220 -0.00048 0.01754 -0.04486 -0.02713 2.20507 D4 -3.08820 -0.00021 -0.01372 -0.01179 -0.02554 -3.11374 D5 1.26786 -0.00114 -0.01224 -0.03200 -0.04433 1.22353 D6 -0.91615 -0.00017 0.01678 -0.05363 -0.03676 -0.95291 D7 -0.06113 0.00034 0.01311 0.00266 0.01578 -0.04534 D8 -3.13889 -0.00003 -0.00924 -0.01947 -0.02857 3.11572 D9 3.08851 -0.00004 0.01393 0.01301 0.02686 3.11537 D10 0.01075 -0.00041 -0.00842 -0.00912 -0.01749 -0.00675 D11 -0.05249 0.00037 0.01131 0.00220 0.01357 -0.03892 D12 -2.05962 -0.00033 0.00943 0.00092 0.01023 -2.04939 D13 1.97574 0.00045 -0.00685 0.02689 0.01997 1.99570 D14 1.87321 0.00150 0.01193 0.02830 0.04046 1.91367 D15 -0.13392 0.00080 0.01005 0.02702 0.03711 -0.09681 D16 -2.38175 0.00158 -0.00624 0.05299 0.04685 -2.33490 D17 -2.16360 0.00130 0.00236 0.03729 0.03984 -2.12376 D18 2.11246 0.00061 0.00048 0.03601 0.03649 2.14895 D19 -0.13537 0.00139 -0.01580 0.06198 0.04623 -0.08914 D20 0.99291 -0.00223 -0.00373 -0.15294 -0.15686 0.83605 D21 -2.33783 0.00268 0.08142 -0.10235 -0.02096 -2.35880 D22 2.81057 -0.00362 0.01646 -0.19530 -0.17898 2.63159 D23 -0.52017 0.00129 0.10160 -0.14472 -0.04309 -0.56326 D24 -1.20944 -0.00268 0.01427 -0.18196 -0.16760 -1.37704 D25 1.74301 0.00223 0.09942 -0.13138 -0.03171 1.71130 D26 0.06000 -0.00050 -0.01297 -0.00287 -0.01583 0.04418 D27 -3.13582 -0.00026 0.00586 0.01567 0.02158 -3.11424 D28 2.01874 0.00066 -0.02542 0.01704 -0.00830 2.01044 D29 -1.17708 0.00090 -0.00659 0.03558 0.02910 -1.14797 D30 -2.04618 0.00017 -0.04926 0.03963 -0.00961 -2.05579 D31 1.04119 0.00041 -0.03043 0.05817 0.02779 1.06898 D32 2.10836 -0.00351 -0.01691 -0.13418 -0.15168 1.95668 D33 -1.30003 0.00412 0.12095 -0.08562 0.03499 -1.26503 D34 -2.43932 -0.00407 -0.01411 -0.13486 -0.14856 -2.58789 D35 0.43547 0.00357 0.12375 -0.08630 0.03811 0.47358 D36 -0.16660 -0.00373 -0.03027 -0.11657 -0.14703 -0.31363 D37 2.70820 0.00391 0.10759 -0.06801 0.03964 2.74784 D38 -3.14102 -0.00279 -0.00494 0.01047 0.00598 -3.13504 D39 -0.25092 0.00466 0.12517 0.05692 0.18163 -0.06928 D40 -3.10334 -0.00201 -0.02688 0.01217 -0.01447 -3.11781 D41 -0.13924 0.00282 0.05293 0.05985 0.11254 -0.02669 D42 2.92687 -0.00014 -0.00484 0.00590 0.00107 2.92794 D43 -1.28235 -0.00044 -0.00789 0.00643 -0.00143 -1.28378 D44 0.83348 0.00043 0.00019 0.00228 0.00244 0.83592 D45 -1.19137 -0.00045 -0.00356 -0.00119 -0.00475 -1.19612 D46 0.92454 0.00048 0.00214 -0.00093 0.00122 0.92576 D47 3.01373 -0.00024 -0.00072 -0.00246 -0.00320 3.01053 Item Value Threshold Converged? Maximum Force 0.008077 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.231074 0.001800 NO RMS Displacement 0.066311 0.001200 NO Predicted change in Energy=-3.342768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645560 -0.250728 0.028224 2 6 0 -0.121474 -0.292790 0.088437 3 6 0 -0.187529 1.272439 0.070512 4 6 0 -1.701269 1.090628 -0.046471 5 1 0 0.321532 -0.694567 -0.858591 6 1 0 0.303165 1.706242 -0.827921 7 6 0 0.276412 2.042415 1.282023 8 6 0 0.493425 -1.042869 1.229717 9 8 0 1.250778 2.755805 1.353207 10 8 0 0.197880 -2.151842 1.610694 11 8 0 -0.617916 1.923108 2.323054 12 8 0 1.529202 -0.322472 1.787091 13 6 0 2.248223 -0.939757 2.894028 14 1 0 1.586935 -0.993625 3.761882 15 1 0 2.592316 -1.937453 2.608151 16 1 0 3.082880 -0.250082 3.057247 17 6 0 -0.282766 2.631511 3.548550 18 1 0 -1.211412 2.581488 4.125823 19 1 0 0.532216 2.099567 4.043966 20 1 0 0.007681 3.662513 3.326984 21 1 0 -2.327703 -1.067881 0.032775 22 1 0 -2.451575 1.839131 -0.134159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525855 0.000000 3 C 2.108952 1.566724 0.000000 4 C 1.344589 2.104233 1.529101 0.000000 5 H 2.202926 1.120063 2.234163 2.817478 0.000000 6 H 2.891409 2.239679 1.111822 2.237722 2.401075 7 C 3.244147 2.652572 1.508597 2.565544 3.474958 8 C 2.578048 1.497745 2.677332 3.316195 2.124122 9 O 4.379908 3.574444 2.431956 3.666946 4.202453 10 O 3.084917 2.423907 3.774440 4.106893 2.869897 11 O 3.323833 3.185934 2.383810 2.735202 4.225832 12 O 3.630135 2.368763 2.904746 3.974261 2.931989 13 C 4.883558 3.728990 4.335774 5.326113 4.225447 14 H 4.994108 4.111450 4.680810 5.446095 4.799943 15 H 5.240292 4.051978 4.946772 5.886524 4.326607 16 H 5.615436 4.368471 4.683399 5.858212 4.812109 17 C 4.749443 4.533203 3.735358 4.160607 5.554355 18 H 5.000025 5.074438 4.382636 4.457652 6.158477 19 H 5.137390 4.668714 4.121955 4.768447 5.646825 20 H 5.378520 5.113638 4.044153 4.573325 6.049933 21 H 1.064462 2.339083 3.171572 2.248969 2.819990 22 H 2.245783 3.166072 2.342848 1.063441 3.825513 6 7 8 9 10 6 H 0.000000 7 C 2.136724 0.000000 8 C 3.439141 3.093349 0.000000 9 O 2.599398 1.209703 3.875404 0.000000 10 O 4.565385 4.207848 1.209261 5.025922 0.000000 11 O 3.289995 1.377608 3.350744 2.264068 4.216421 12 O 3.529467 2.723466 1.379301 3.121148 2.269390 13 C 4.963614 3.921727 2.420718 4.126282 2.705551 14 H 5.477558 4.133365 2.758631 4.469109 2.810436 15 H 5.506661 4.791803 2.665652 5.039968 2.602731 16 H 5.162223 4.035248 3.267055 3.910972 3.745989 17 C 4.511423 2.407667 4.413675 2.680809 5.183317 18 H 5.253530 3.254446 4.942657 3.712165 5.542237 19 H 4.893102 2.774352 4.218578 2.861322 4.909896 20 H 4.601907 2.622747 5.174466 2.502640 6.065357 21 H 3.918932 4.244523 3.064647 5.400893 3.169127 22 H 2.843864 3.080391 4.340405 4.093894 5.098234 11 12 13 14 15 11 O 0.000000 12 O 3.152778 0.000000 13 C 4.091059 1.457168 0.000000 14 H 3.929240 2.086523 1.092417 0.000000 15 H 5.028996 2.100598 1.093399 1.797970 0.000000 16 H 4.354043 2.008096 1.094963 1.813068 1.813714 17 C 1.454647 3.887413 4.425862 4.084471 5.479587 18 H 2.008899 4.627485 5.087785 4.554628 6.098565 19 H 2.077373 3.457418 3.674851 3.280220 4.754272 20 H 2.103515 4.535020 5.136961 4.935869 6.209402 21 H 4.137000 4.302207 5.398359 5.407046 5.620970 22 H 3.067125 4.920399 6.243416 6.285953 6.871950 16 17 18 19 20 16 H 0.000000 17 C 4.457861 0.000000 18 H 5.253626 1.094592 0.000000 19 H 3.605600 1.092061 1.810852 0.000000 20 H 4.983775 1.093808 1.814648 1.797776 0.000000 21 H 6.252250 5.497995 5.596164 5.856750 6.219523 22 H 6.721613 4.346716 4.498504 5.140774 4.620841 21 22 21 H 0.000000 22 H 2.914435 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.463974 2.341547 -0.559529 2 6 0 0.887200 1.296338 0.468406 3 6 0 -0.634173 1.194909 0.828626 4 6 0 -0.833945 2.298247 -0.211030 5 1 0 1.476552 1.750682 1.305531 6 1 0 -0.841364 1.497086 1.878344 7 6 0 -1.371765 -0.091577 0.551537 8 6 0 1.657512 0.116441 -0.039239 9 8 0 -1.816671 -0.859031 1.374005 10 8 0 2.613234 0.139527 -0.779761 11 8 0 -1.583620 -0.265774 -0.798491 12 8 0 1.175411 -1.054501 0.507520 13 6 0 1.847729 -2.290869 0.129733 14 1 0 1.648721 -2.496245 -0.924587 15 1 0 2.922635 -2.203727 0.310028 16 1 0 1.381307 -3.032419 0.786618 17 6 0 -2.296110 -1.471561 -1.191474 18 1 0 -2.539407 -1.284562 -2.242173 19 1 0 -1.623470 -2.324119 -1.076170 20 1 0 -3.193216 -1.602189 -0.579467 21 1 0 1.076033 2.870444 -1.251432 22 1 0 -1.737162 2.782438 -0.495045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1397589 0.9114010 0.6416285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2713221239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007862 0.001320 0.008535 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204293259275 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9949 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 -0.002192685 0.002888292 -0.000942026 2 6 0.003714234 -0.003526057 -0.003300736 3 6 -0.001807383 0.005293794 0.001001962 4 6 -0.000605862 -0.003445102 0.001029319 5 1 0.001014717 0.000229361 0.001276379 6 1 0.000133872 0.000921236 -0.000006382 7 6 0.003717534 0.002966508 0.000296071 8 6 0.000266310 -0.003059065 0.005618845 9 8 -0.002672076 -0.001841873 0.000320690 10 8 0.002152358 0.003323389 0.000283908 11 8 0.000181157 -0.000142097 -0.001232108 12 8 -0.001258149 -0.003015043 -0.001147395 13 6 -0.001932098 -0.000093265 -0.001465760 14 1 -0.000717153 0.000101375 0.000509928 15 1 0.000074956 -0.000458093 -0.000608529 16 1 -0.000231038 0.000754944 -0.000920749 17 6 0.000300951 -0.000525925 -0.000344077 18 1 -0.000433025 -0.000352228 -0.000811236 19 1 0.000906529 -0.000508234 0.000604693 20 1 0.000007593 0.000680605 -0.000468174 21 1 -0.000309168 -0.000074267 0.000159360 22 1 -0.000311573 -0.000118255 0.000146014 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618845 RMS 0.001811436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005934787 RMS 0.001278274 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.01D-03 DEPred=-3.34D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 1.2000D+00 1.4515D+00 Trust test= 9.01D-01 RLast= 4.84D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00231 0.00235 0.00239 0.00325 Eigenvalues --- 0.00495 0.01293 0.01295 0.01307 0.01460 Eigenvalues --- 0.03153 0.03534 0.03769 0.04308 0.06247 Eigenvalues --- 0.06945 0.07396 0.08541 0.10379 0.10437 Eigenvalues --- 0.10990 0.10995 0.12462 0.13983 0.15967 Eigenvalues --- 0.15995 0.15999 0.16000 0.16001 0.16031 Eigenvalues --- 0.16175 0.20333 0.21040 0.24416 0.24958 Eigenvalues --- 0.24988 0.25132 0.25492 0.25699 0.26885 Eigenvalues --- 0.28097 0.28685 0.32263 0.32461 0.34227 Eigenvalues --- 0.36471 0.36972 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37827 0.40204 0.40958 Eigenvalues --- 0.41108 0.42035 0.59274 0.80730 0.86151 RFO step: Lambda=-1.59291764D-03 EMin= 2.19281791D-03 Quartic linear search produced a step of 0.00770. Iteration 1 RMS(Cart)= 0.07622270 RMS(Int)= 0.00255669 Iteration 2 RMS(Cart)= 0.00659959 RMS(Int)= 0.00052014 Iteration 3 RMS(Cart)= 0.00002134 RMS(Int)= 0.00052006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88345 0.00206 -0.00006 0.00935 0.00942 2.89287 R2 2.54091 -0.00193 0.00007 0.00033 0.00096 2.54186 R3 2.01154 0.00026 -0.00003 0.00141 0.00137 2.01291 R4 2.96068 0.00486 0.00010 0.03020 0.02972 2.99040 R5 2.11661 -0.00076 -0.00010 -0.00337 -0.00347 2.11315 R6 2.83033 0.00228 -0.00007 0.00567 0.00560 2.83593 R7 2.88958 0.00152 -0.00010 0.00680 0.00667 2.89625 R8 2.10104 0.00042 -0.00005 0.00115 0.00110 2.10214 R9 2.85083 -0.00055 0.00004 -0.00016 -0.00012 2.85071 R10 2.00961 0.00012 -0.00002 0.00118 0.00116 2.01077 R11 2.28601 -0.00322 -0.00004 -0.00562 -0.00565 2.28036 R12 2.60330 -0.00225 0.00011 -0.00405 -0.00393 2.59937 R13 2.28517 -0.00348 -0.00001 -0.00499 -0.00500 2.28017 R14 2.60650 -0.00593 0.00015 -0.01254 -0.01239 2.59411 R15 2.74889 -0.00102 0.00002 -0.00134 -0.00133 2.74756 R16 2.75365 -0.00340 0.00002 -0.00687 -0.00685 2.74680 R17 2.06437 0.00083 -0.00001 0.00311 0.00310 2.06746 R18 2.06623 0.00060 0.00000 0.00264 0.00263 2.06886 R19 2.06918 0.00016 -0.00005 0.00055 0.00050 2.06968 R20 2.06848 -0.00004 -0.00005 -0.00006 -0.00012 2.06836 R21 2.06370 0.00120 -0.00002 0.00379 0.00377 2.06747 R22 2.06700 0.00074 0.00001 0.00330 0.00331 2.07030 A1 1.64193 0.00084 0.00003 0.00690 0.00434 1.64627 A2 2.23796 -0.00024 0.00007 -0.00410 -0.00457 2.23339 A3 2.40314 -0.00060 -0.00009 -0.00130 -0.00186 2.40127 A4 1.50064 -0.00106 -0.00003 -0.00393 -0.00552 1.49512 A5 1.95151 0.00058 0.00020 0.01162 0.01220 1.96371 A6 2.04199 -0.00012 -0.00014 -0.01349 -0.01287 2.02912 A7 1.94482 0.00028 0.00013 0.00314 0.00370 1.94853 A8 2.12510 0.00063 -0.00002 0.00947 0.00988 2.13499 A9 1.87786 -0.00031 -0.00008 -0.00506 -0.00562 1.87224 A10 1.49455 -0.00119 0.00003 -0.00245 -0.00421 1.49034 A11 1.96107 0.00095 0.00004 0.00635 0.00670 1.96777 A12 2.08031 -0.00005 -0.00006 0.00097 0.00162 2.08193 A13 2.00587 0.00057 0.00001 0.00300 0.00325 2.00913 A14 2.01149 0.00085 0.00004 0.00505 0.00601 2.01750 A15 1.89028 -0.00096 -0.00004 -0.01005 -0.01057 1.87971 A16 1.64421 0.00144 -0.00001 0.00725 0.00502 1.64924 A17 2.39790 -0.00102 -0.00006 -0.00263 -0.00258 2.39532 A18 2.24091 -0.00042 0.00008 -0.00348 -0.00333 2.23759 A19 2.20924 0.00159 -0.00003 0.00707 0.00672 2.21596 A20 1.94230 -0.00199 0.00026 -0.00631 -0.00638 1.93592 A21 2.12881 0.00042 0.00000 0.00223 0.00190 2.13071 A22 2.21305 0.00293 -0.00013 0.00718 0.00626 2.21931 A23 1.93334 -0.00152 0.00029 -0.00338 -0.00384 1.92950 A24 2.13554 -0.00143 -0.00005 -0.00720 -0.00799 2.12755 A25 2.03185 -0.00074 -0.00006 -0.00022 -0.00028 2.03156 A26 2.04459 -0.00262 0.00001 -0.00629 -0.00628 2.03830 A27 1.90253 -0.00001 0.00006 0.00117 0.00122 1.90375 A28 1.92113 -0.00038 0.00007 -0.00091 -0.00086 1.92027 A29 1.79522 -0.00182 0.00008 -0.01523 -0.01517 1.78005 A30 1.93180 0.00059 -0.00003 0.00543 0.00539 1.93719 A31 1.95419 0.00074 -0.00007 0.00475 0.00467 1.95886 A32 1.95392 0.00068 -0.00009 0.00328 0.00315 1.95707 A33 1.79936 -0.00158 0.00010 -0.01297 -0.01289 1.78648 A34 1.89327 0.00057 0.00001 0.00346 0.00346 1.89673 A35 1.92789 -0.00037 0.00007 -0.00037 -0.00032 1.92758 A36 1.95156 0.00053 -0.00006 0.00355 0.00348 1.95504 A37 1.95539 0.00041 -0.00009 0.00113 0.00102 1.95641 A38 1.93142 0.00032 -0.00002 0.00419 0.00416 1.93558 D1 0.04424 -0.00032 -0.00012 -0.09252 -0.09252 -0.04827 D2 -1.90168 -0.00024 -0.00027 -0.09529 -0.09528 -1.99695 D3 2.20507 -0.00023 -0.00021 -0.08730 -0.08746 2.11760 D4 -3.11374 -0.00002 -0.00020 -0.01398 -0.01401 -3.12774 D5 1.22353 0.00006 -0.00034 -0.01674 -0.01677 1.20676 D6 -0.95291 0.00007 -0.00028 -0.00875 -0.00895 -0.96187 D7 -0.04534 0.00027 0.00012 0.09446 0.09520 0.04985 D8 3.11572 0.00030 -0.00022 0.02643 0.02651 -3.14096 D9 3.11537 -0.00008 0.00021 0.00282 0.00345 3.11882 D10 -0.00675 -0.00006 -0.00013 -0.06521 -0.06525 -0.07199 D11 -0.03892 0.00033 0.00010 0.08147 0.08130 0.04238 D12 -2.04939 0.00011 0.00008 0.07854 0.07880 -1.97060 D13 1.99570 0.00060 0.00015 0.08609 0.08613 2.08183 D14 1.91367 0.00056 0.00031 0.09270 0.09257 2.00623 D15 -0.09681 0.00033 0.00029 0.08977 0.09007 -0.00674 D16 -2.33490 0.00083 0.00036 0.09731 0.09740 -2.23750 D17 -2.12376 0.00102 0.00031 0.09783 0.09798 -2.02578 D18 2.14895 0.00080 0.00028 0.09490 0.09548 2.24443 D19 -0.08914 0.00129 0.00036 0.10245 0.10281 0.01367 D20 0.83605 0.00038 -0.00121 -0.07159 -0.07202 0.76403 D21 -2.35880 -0.00010 -0.00016 -0.14385 -0.14335 -2.50215 D22 2.63159 -0.00072 -0.00138 -0.08074 -0.08270 2.54889 D23 -0.56326 -0.00120 -0.00033 -0.15299 -0.15403 -0.71729 D24 -1.37704 -0.00004 -0.00129 -0.07255 -0.07385 -1.45089 D25 1.71130 -0.00052 -0.00024 -0.14481 -0.14518 1.56612 D26 0.04418 -0.00031 -0.00012 -0.09235 -0.09242 -0.04825 D27 -3.11424 -0.00034 0.00017 -0.03358 -0.03308 3.13587 D28 2.01044 0.00025 -0.00006 -0.08613 -0.08662 1.92382 D29 -1.14797 0.00022 0.00022 -0.02737 -0.02728 -1.17525 D30 -2.05579 0.00019 -0.00007 -0.09315 -0.09325 -2.14903 D31 1.06898 0.00016 0.00021 -0.03438 -0.03391 1.03508 D32 1.95668 0.00044 -0.00117 0.00472 0.00416 1.96084 D33 -1.26503 0.00079 0.00027 0.04685 0.04777 -1.21726 D34 -2.58789 -0.00057 -0.00114 0.00539 0.00359 -2.58429 D35 0.47358 -0.00022 0.00029 0.04753 0.04721 0.52079 D36 -0.31363 0.00006 -0.00113 0.00473 0.00358 -0.31005 D37 2.74784 0.00042 0.00031 0.04686 0.04720 2.79503 D38 -3.13504 -0.00039 0.00005 -0.02807 -0.02797 3.12018 D39 -0.06928 0.00002 0.00140 0.01210 0.01344 -0.05584 D40 -3.11781 0.00003 -0.00011 0.02574 0.02534 -3.09246 D41 -0.02669 -0.00027 0.00087 -0.04225 -0.04110 -0.06779 D42 2.92794 -0.00022 0.00001 -0.00053 -0.00050 2.92743 D43 -1.28378 -0.00016 -0.00001 -0.00151 -0.00152 -1.28530 D44 0.83592 0.00037 0.00002 0.00565 0.00565 0.84158 D45 -1.19612 -0.00020 -0.00004 -0.00328 -0.00331 -1.19943 D46 0.92576 0.00028 0.00001 0.00361 0.00360 0.92936 D47 3.01053 -0.00010 -0.00002 -0.00136 -0.00137 3.00916 Item Value Threshold Converged? Maximum Force 0.005935 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.253354 0.001800 NO RMS Displacement 0.077853 0.001200 NO Predicted change in Energy=-9.877317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615235 -0.280223 -0.059118 2 6 0 -0.092206 -0.271399 0.095057 3 6 0 -0.218053 1.305653 0.059994 4 6 0 -1.728449 1.059652 -0.024486 5 1 0 0.432171 -0.663537 -0.811416 6 1 0 0.238994 1.753455 -0.849965 7 6 0 0.245773 2.109554 1.249226 8 6 0 0.459320 -1.006235 1.281635 9 8 0 1.187572 2.862701 1.293250 10 8 0 0.122704 -2.091431 1.687784 11 8 0 -0.588042 1.918734 2.326451 12 8 0 1.547589 -0.345240 1.794652 13 6 0 2.228721 -0.974837 2.913783 14 1 0 1.576985 -0.944384 3.792002 15 1 0 2.495124 -2.005611 2.658623 16 1 0 3.111597 -0.337330 3.030586 17 6 0 -0.233909 2.619460 3.550186 18 1 0 -1.135579 2.498416 4.158737 19 1 0 0.632951 2.125079 3.998629 20 1 0 -0.017470 3.672493 3.339189 21 1 0 -2.264704 -1.123453 -0.101295 22 1 0 -2.510415 1.779266 -0.078283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530839 0.000000 3 C 2.116910 1.582454 0.000000 4 C 1.345095 2.112648 1.532628 0.000000 5 H 2.214669 1.118230 2.249413 2.873486 0.000000 6 H 2.863468 2.258937 1.112405 2.243571 2.425006 7 C 3.299416 2.667447 1.508531 2.573361 3.459917 8 C 2.574586 1.500710 2.701124 3.280270 2.121095 9 O 4.422962 3.591112 2.433331 3.672954 4.175477 10 O 3.058198 2.428061 3.782327 4.035834 2.894935 11 O 3.403157 3.165700 2.376886 2.750537 4.189889 12 O 3.666627 2.362838 2.975228 4.001926 2.852554 13 C 4.908832 3.718433 4.396755 5.332144 4.147482 14 H 5.046039 4.111753 4.713037 5.432093 4.751940 15 H 5.220932 4.034060 5.007861 5.868005 4.254187 16 H 5.647342 4.345806 4.755038 5.891610 4.695393 17 C 4.831490 4.507223 3.729314 4.176713 5.499573 18 H 5.073579 5.027326 4.366261 4.463283 6.095754 19 H 5.225431 4.637546 4.111997 4.785060 5.563563 20 H 5.452092 5.107276 4.049109 4.590065 6.019208 21 H 1.065188 2.341857 3.180463 2.249314 2.826469 22 H 2.245709 3.175375 2.344856 1.064053 3.894045 6 7 8 9 10 6 H 0.000000 7 C 2.129191 0.000000 8 C 3.494017 3.123267 0.000000 9 O 2.592990 1.206712 3.936897 0.000000 10 O 4.608345 4.225607 1.206614 5.082620 0.000000 11 O 3.286476 1.375526 3.277812 2.260836 4.122436 12 O 3.620904 2.831648 1.372746 3.266788 2.256303 13 C 5.056520 4.026947 2.407421 4.293811 2.680516 14 H 5.533210 4.190987 2.748626 4.570481 2.803281 15 H 5.615237 4.896995 2.653177 5.222489 2.564814 16 H 5.261360 4.168145 3.246665 4.118302 3.716647 17 C 4.509427 2.405102 4.332731 2.678346 5.078209 18 H 5.247049 3.244164 4.806662 3.706852 5.362423 19 H 4.878747 2.776575 4.149378 2.858456 4.835216 20 H 4.614921 2.622979 5.133357 2.508736 5.997467 21 H 3.886593 4.310305 3.057211 5.454574 3.136479 22 H 2.855768 3.077001 4.292751 4.090237 5.003458 11 12 13 14 15 11 O 0.000000 12 O 3.157421 0.000000 13 C 4.080670 1.453543 0.000000 14 H 3.877193 2.085484 1.094055 0.000000 15 H 5.001673 2.097880 1.094793 1.803810 0.000000 16 H 4.390098 1.993418 1.095229 1.817499 1.817018 17 C 1.453944 3.878799 4.403240 4.004846 5.443692 18 H 1.998275 4.568881 4.993187 4.398337 5.976505 19 H 2.080765 3.434611 3.651418 3.217995 4.725029 20 H 2.104010 4.580086 5.179191 4.905393 6.246372 21 H 4.237929 4.328257 5.413284 5.472513 5.572370 22 H 3.081836 4.948616 6.244754 6.253336 6.846266 16 17 18 19 20 16 H 0.000000 17 C 4.494997 0.000000 18 H 5.229980 1.094530 0.000000 19 H 3.625500 1.094056 1.814583 0.000000 20 H 5.095584 1.095557 1.816668 1.803441 0.000000 21 H 6.271465 5.609531 5.704448 5.979861 6.315701 22 H 6.764027 4.365111 4.512171 5.159607 4.634457 21 22 21 H 0.000000 22 H 2.913190 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.481896 2.390435 -0.504060 2 6 0 0.845398 1.293072 0.499497 3 6 0 -0.708036 1.210835 0.789737 4 6 0 -0.843299 2.275903 -0.304011 5 1 0 1.409214 1.688333 1.380586 6 1 0 -0.972556 1.551007 1.815289 7 6 0 -1.439192 -0.083444 0.532996 8 6 0 1.623335 0.129480 -0.041796 9 8 0 -1.933922 -0.813164 1.356953 10 8 0 2.563761 0.169454 -0.796724 11 8 0 -1.527199 -0.338638 -0.815783 12 8 0 1.226563 -1.037994 0.561536 13 6 0 1.939226 -2.246620 0.181901 14 1 0 1.694729 -2.495083 -0.855134 15 1 0 3.017101 -2.101065 0.306680 16 1 0 1.537195 -2.979554 0.889506 17 6 0 -2.188142 -1.576033 -1.197834 18 1 0 -2.332829 -1.441593 -2.274396 19 1 0 -1.519984 -2.413272 -0.975229 20 1 0 -3.139111 -1.682391 -0.664363 21 1 0 1.136728 2.941545 -1.138172 22 1 0 -1.731223 2.733036 -0.671203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1308794 0.9074215 0.6379116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6486555648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.008388 0.011267 -0.009829 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204335617195 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9949 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 0.000552386 0.004686732 0.008628781 2 6 -0.000610255 0.003135420 -0.008215133 3 6 -0.004140517 -0.001279322 0.007197001 4 6 0.003206606 -0.004271254 -0.007908080 5 1 0.000755865 0.000954320 0.001068505 6 1 -0.000934474 -0.001120851 -0.000298043 7 6 0.002057474 -0.003970825 0.000407669 8 6 0.001105443 -0.001406945 -0.002898065 9 8 0.000557043 0.001709589 -0.000282119 10 8 -0.002354915 -0.000898320 0.002513102 11 8 -0.000398690 0.000416765 -0.000624760 12 8 -0.000026680 0.002041928 -0.000070181 13 6 0.000041644 0.000319982 0.000110343 14 1 0.000105578 -0.000136489 -0.000059543 15 1 -0.000089944 -0.000069698 0.000077671 16 1 0.000531534 0.000029464 0.000447892 17 6 -0.000259214 -0.000086085 0.000035189 18 1 -0.000202489 0.000126314 0.000400915 19 1 0.000081595 0.000118423 -0.000140200 20 1 0.000019070 -0.000294436 -0.000071909 21 1 0.000057496 0.000277409 -0.001059092 22 1 -0.000054556 -0.000282121 0.000740055 ------------------------------------------------------------------- Cartesian Forces: Max 0.008628781 RMS 0.002450907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559435 RMS 0.001138554 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.24D-05 DEPred=-9.88D-04 R= 4.29D-02 Trust test= 4.29D-02 RLast= 4.89D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00234 0.00240 0.00276 0.00421 Eigenvalues --- 0.01237 0.01293 0.01295 0.01339 0.01452 Eigenvalues --- 0.03128 0.03529 0.03712 0.04158 0.06272 Eigenvalues --- 0.07054 0.07443 0.08943 0.10372 0.10494 Eigenvalues --- 0.11038 0.11069 0.12478 0.13396 0.15734 Eigenvalues --- 0.15932 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16208 0.19616 0.20342 0.24481 0.24779 Eigenvalues --- 0.24969 0.25073 0.25161 0.25736 0.27211 Eigenvalues --- 0.27976 0.28524 0.32154 0.32415 0.34017 Eigenvalues --- 0.36525 0.37035 0.37203 0.37224 0.37230 Eigenvalues --- 0.37230 0.37232 0.37813 0.40207 0.40914 Eigenvalues --- 0.40996 0.41138 0.61788 0.80793 0.84934 RFO step: Lambda=-1.24369492D-03 EMin= 1.71855550D-03 Quartic linear search produced a step of -0.48654. Iteration 1 RMS(Cart)= 0.07048278 RMS(Int)= 0.00405848 Iteration 2 RMS(Cart)= 0.00437715 RMS(Int)= 0.00030875 Iteration 3 RMS(Cart)= 0.00002082 RMS(Int)= 0.00030843 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 -0.00186 -0.00458 0.01033 0.00585 2.89872 R2 2.54186 -0.00453 -0.00047 -0.01159 -0.01183 2.53003 R3 2.01291 -0.00021 -0.00067 0.00098 0.00031 2.01322 R4 2.99040 -0.00456 -0.01446 0.02374 0.00905 2.99945 R5 2.11315 -0.00085 0.00169 -0.00480 -0.00311 2.11004 R6 2.83593 -0.00010 -0.00273 0.00976 0.00703 2.84296 R7 2.89625 -0.00201 -0.00324 0.00219 -0.00112 2.89513 R8 2.10214 -0.00059 -0.00054 0.00022 -0.00032 2.10182 R9 2.85071 -0.00070 0.00006 -0.00160 -0.00154 2.84917 R10 2.01077 -0.00019 -0.00056 0.00080 0.00024 2.01100 R11 2.28036 0.00149 0.00275 -0.00535 -0.00260 2.27775 R12 2.59937 0.00011 0.00191 -0.00602 -0.00410 2.59526 R13 2.28017 0.00231 0.00243 -0.00579 -0.00336 2.27681 R14 2.59411 0.00169 0.00603 -0.01430 -0.00828 2.58584 R15 2.74756 0.00004 0.00065 -0.00268 -0.00203 2.74552 R16 2.74680 0.00066 0.00333 -0.00973 -0.00640 2.74040 R17 2.06746 -0.00011 -0.00151 0.00261 0.00110 2.06857 R18 2.06886 0.00003 -0.00128 0.00240 0.00112 2.06998 R19 2.06968 0.00049 -0.00024 0.00130 0.00105 2.07074 R20 2.06836 0.00038 0.00006 0.00028 0.00034 2.06870 R21 2.06747 -0.00005 -0.00183 0.00377 0.00193 2.06940 R22 2.07030 -0.00027 -0.00161 0.00291 0.00131 2.07161 A1 1.64627 -0.00011 -0.00211 0.00690 0.00472 1.65099 A2 2.23339 0.00030 0.00222 -0.00337 -0.00205 2.23134 A3 2.40127 -0.00009 0.00091 -0.00059 -0.00058 2.40069 A4 1.49512 0.00014 0.00269 -0.00847 -0.00604 1.48907 A5 1.96371 0.00103 -0.00594 0.02665 0.02060 1.98431 A6 2.02912 -0.00064 0.00626 -0.02320 -0.01701 2.01211 A7 1.94853 0.00103 -0.00180 0.00947 0.00767 1.95619 A8 2.13499 -0.00212 -0.00481 -0.00908 -0.01406 2.12093 A9 1.87224 0.00062 0.00273 0.00547 0.00836 1.88060 A10 1.49034 -0.00014 0.00205 -0.00241 -0.00024 1.49011 A11 1.96777 -0.00095 -0.00326 0.00755 0.00423 1.97200 A12 2.08193 -0.00029 -0.00079 -0.01266 -0.01344 2.06849 A13 2.00913 -0.00122 -0.00158 -0.00773 -0.00918 1.99994 A14 2.01750 0.00151 -0.00293 0.02419 0.02113 2.03864 A15 1.87971 0.00076 0.00514 -0.00748 -0.00238 1.87733 A16 1.64924 0.00032 -0.00244 0.00621 0.00336 1.65259 A17 2.39532 -0.00029 0.00125 -0.00127 -0.00104 2.39428 A18 2.23759 0.00006 0.00162 -0.00256 -0.00198 2.23561 A19 2.21596 0.00044 -0.00327 0.01288 0.00962 2.22558 A20 1.93592 -0.00100 0.00310 -0.01663 -0.01351 1.92241 A21 2.13071 0.00053 -0.00093 0.00350 0.00259 2.13330 A22 2.21931 0.00142 -0.00305 0.02472 0.02057 2.23988 A23 1.92950 -0.00229 0.00187 -0.01477 -0.01401 1.91549 A24 2.12755 0.00109 0.00389 -0.00277 0.00000 2.12754 A25 2.03156 0.00032 0.00014 -0.00121 -0.00107 2.03049 A26 2.03830 0.00040 0.00306 -0.01021 -0.00715 2.03115 A27 1.90375 0.00000 -0.00059 0.00010 -0.00049 1.90326 A28 1.92027 -0.00011 0.00042 -0.00343 -0.00301 1.91726 A29 1.78005 0.00083 0.00738 -0.01317 -0.00579 1.77426 A30 1.93719 -0.00025 -0.00262 0.00507 0.00245 1.93964 A31 1.95886 -0.00023 -0.00227 0.00565 0.00338 1.96224 A32 1.95707 -0.00017 -0.00153 0.00404 0.00251 1.95958 A33 1.78648 0.00056 0.00627 -0.01158 -0.00531 1.78117 A34 1.89673 -0.00010 -0.00168 0.00386 0.00217 1.89891 A35 1.92758 -0.00030 0.00015 -0.00397 -0.00381 1.92377 A36 1.95504 0.00003 -0.00169 0.00520 0.00351 1.95855 A37 1.95641 -0.00004 -0.00049 0.00197 0.00147 1.95788 A38 1.93558 -0.00011 -0.00202 0.00337 0.00135 1.93693 D1 -0.04827 0.00223 0.04501 0.02436 0.06932 0.02105 D2 -1.99695 0.00097 0.04636 0.01538 0.06177 -1.93518 D3 2.11760 -0.00027 0.04256 0.00376 0.04639 2.16400 D4 -3.12774 0.00091 0.00682 -0.01626 -0.00960 -3.13734 D5 1.20676 -0.00035 0.00816 -0.02523 -0.01715 1.18961 D6 -0.96187 -0.00159 0.00436 -0.03686 -0.03253 -0.99440 D7 0.04985 -0.00234 -0.04632 -0.02480 -0.07166 -0.02181 D8 -3.14096 -0.00023 -0.01290 0.03123 0.01806 -3.12290 D9 3.11882 -0.00078 -0.00168 0.02255 0.02062 3.13944 D10 -0.07199 0.00133 0.03174 0.07859 0.11034 0.03835 D11 0.04238 -0.00200 -0.03955 -0.02162 -0.06078 -0.01840 D12 -1.97060 -0.00051 -0.03834 -0.01299 -0.05111 -2.02171 D13 2.08183 -0.00038 -0.04191 0.00264 -0.03905 2.04278 D14 2.00623 -0.00075 -0.04504 0.00455 -0.04028 1.96595 D15 -0.00674 0.00074 -0.04382 0.01317 -0.03062 -0.03736 D16 -2.23750 0.00087 -0.04739 0.02881 -0.01856 -2.25606 D17 -2.02578 -0.00077 -0.04767 0.01457 -0.03298 -2.05876 D18 2.24443 0.00072 -0.04646 0.02319 -0.02332 2.22112 D19 0.01367 0.00085 -0.05002 0.03883 -0.01126 0.00242 D20 0.76403 -0.00031 0.03504 -0.19052 -0.15589 0.60814 D21 -2.50215 0.00165 0.06975 -0.12597 -0.05620 -2.55835 D22 2.54889 -0.00197 0.04024 -0.22528 -0.18510 2.36378 D23 -0.71729 -0.00001 0.07494 -0.16073 -0.08541 -0.80271 D24 -1.45089 -0.00174 0.03593 -0.21351 -0.17775 -1.62865 D25 1.56612 0.00022 0.07064 -0.14896 -0.07807 1.48805 D26 -0.04825 0.00222 0.04497 0.02423 0.06932 0.02108 D27 3.13587 0.00041 0.01610 -0.02420 -0.00817 3.12769 D28 1.92382 0.00096 0.04214 0.03060 0.07289 1.99671 D29 -1.17525 -0.00085 0.01327 -0.01782 -0.00461 -1.17986 D30 -2.14903 0.00233 0.04537 0.03516 0.08060 -2.06844 D31 1.03508 0.00053 0.01650 -0.01326 0.00310 1.03818 D32 1.96084 0.00001 -0.00202 0.01663 0.01473 1.97557 D33 -1.21726 -0.00097 -0.02324 0.00887 -0.01431 -1.23157 D34 -2.58429 0.00064 -0.00175 0.02190 0.02007 -2.56423 D35 0.52079 -0.00033 -0.02297 0.01414 -0.00897 0.51182 D36 -0.31005 0.00089 -0.00174 0.02444 0.02275 -0.28730 D37 2.79503 -0.00009 -0.02296 0.01668 -0.00629 2.78875 D38 3.12018 0.00052 0.01361 -0.01172 0.00180 3.12198 D39 -0.05584 -0.00040 -0.00654 -0.01878 -0.02523 -0.08107 D40 -3.09246 -0.00107 -0.01233 -0.04429 -0.05595 3.13478 D41 -0.06779 0.00082 0.02000 0.01865 0.03797 -0.02982 D42 2.92743 0.00000 0.00024 -0.00064 -0.00040 2.92704 D43 -1.28530 0.00027 0.00074 0.00112 0.00187 -1.28343 D44 0.84158 -0.00013 -0.00275 0.00530 0.00255 0.84413 D45 -1.19943 0.00018 0.00161 -0.00230 -0.00069 -1.20012 D46 0.92936 -0.00019 -0.00175 0.00187 0.00012 0.92948 D47 3.00916 0.00001 0.00067 -0.00206 -0.00139 3.00777 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.290320 0.001800 NO RMS Displacement 0.071766 0.001200 NO Predicted change in Energy=-1.133768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617506 -0.262131 -0.016405 2 6 0 -0.087585 -0.273075 0.093957 3 6 0 -0.203735 1.309551 0.060143 4 6 0 -1.711429 1.072216 -0.072792 5 1 0 0.424792 -0.675822 -0.812698 6 1 0 0.274531 1.761111 -0.836756 7 6 0 0.257996 2.091047 1.264003 8 6 0 0.465079 -0.995723 1.292143 9 8 0 1.196072 2.844638 1.334321 10 8 0 0.035889 -1.983148 1.832898 11 8 0 -0.606954 1.898375 2.313212 12 8 0 1.611504 -0.380010 1.715269 13 6 0 2.262793 -0.957838 2.874964 14 1 0 1.636212 -0.790753 3.756844 15 1 0 2.435851 -2.026854 2.710256 16 1 0 3.197191 -0.386613 2.911700 17 6 0 -0.273682 2.573633 3.555703 18 1 0 -1.195971 2.457008 4.133774 19 1 0 0.574104 2.059360 4.020443 20 1 0 -0.036388 3.626404 3.363025 21 1 0 -2.276649 -1.098540 -0.046842 22 1 0 -2.486675 1.797947 -0.141940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533936 0.000000 3 C 2.115371 1.587242 0.000000 4 C 1.338836 2.115296 1.532038 0.000000 5 H 2.230742 1.116584 2.258009 2.857715 0.000000 6 H 2.888995 2.266112 1.112237 2.236572 2.441680 7 C 3.270229 2.660358 1.507717 2.589145 3.463535 8 C 2.566635 1.504430 2.698041 3.297969 2.129393 9 O 4.403715 3.592550 2.437105 3.684428 4.195022 10 O 3.019195 2.442031 3.747259 4.002502 2.976496 11 O 3.334084 3.148020 2.363392 2.755979 4.178793 12 O 3.665937 2.350955 2.981468 4.043266 2.808274 13 C 4.888838 3.705020 4.375846 5.348347 4.129967 14 H 5.010343 4.081202 4.632740 5.416961 4.728791 15 H 5.194096 4.035900 5.012197 5.877884 4.275611 16 H 5.636542 4.329240 4.751279 5.927050 4.651987 17 C 4.754722 4.485763 3.717760 4.181788 5.489058 18 H 4.979498 5.000199 4.346914 4.458536 6.075285 19 H 5.146709 4.614691 4.105024 4.790896 5.555427 20 H 5.388987 5.088748 4.037926 4.597225 6.013194 21 H 1.065352 2.343762 3.179202 2.243285 2.839544 22 H 2.239450 3.178114 2.343328 1.064178 3.878929 6 7 8 9 10 6 H 0.000000 7 C 2.126574 0.000000 8 C 3.488360 3.093837 0.000000 9 O 2.595543 1.205335 3.909541 0.000000 10 O 4.604724 4.119714 1.204836 4.990203 0.000000 11 O 3.273860 1.373354 3.250791 2.259325 3.963606 12 O 3.589530 2.853375 1.368367 3.273540 2.250878 13 C 5.012258 3.988748 2.395523 4.239139 2.663881 14 H 5.428383 4.051976 2.736479 4.390718 2.772077 15 H 5.621501 4.877685 2.637844 5.211688 2.555677 16 H 5.215897 4.182413 3.233948 4.115044 3.702239 17 C 4.500492 2.401554 4.290662 2.677342 4.881408 18 H 5.229992 3.237828 4.770252 3.702575 5.150388 19 H 4.875559 2.774687 4.097443 2.866837 4.627839 20 H 4.605882 2.617227 5.089605 2.499151 5.814945 21 H 3.912811 4.279744 3.052953 5.432869 3.108663 22 H 2.847523 3.097709 4.309761 4.103357 4.955804 11 12 13 14 15 11 O 0.000000 12 O 3.235758 0.000000 13 C 4.087660 1.450157 0.000000 14 H 3.787780 2.082630 1.094639 0.000000 15 H 4.982342 2.093237 1.095387 1.806299 0.000000 16 H 4.477820 1.986428 1.095786 1.820509 1.819508 17 C 1.452869 3.957920 4.400954 3.873918 5.405630 18 H 1.993353 4.666878 5.020839 4.325654 5.943194 19 H 2.082174 3.512912 3.642427 3.052982 4.677589 20 H 2.100889 4.634868 5.151671 4.739616 6.204627 21 H 4.164041 4.328863 5.400304 5.465642 5.538142 22 H 3.093737 4.998779 6.265262 6.236993 6.855318 16 17 18 19 20 16 H 0.000000 17 C 4.607033 0.000000 18 H 5.373966 1.094707 0.000000 19 H 3.754021 1.095080 1.817727 0.000000 20 H 5.173397 1.096248 1.818288 1.805692 0.000000 21 H 6.262806 5.520423 5.593509 5.885739 6.242680 22 H 6.812001 4.378538 4.514644 5.173213 4.651015 21 22 21 H 0.000000 22 H 2.905648 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.289392 2.393690 -0.510084 2 6 0 0.759265 1.350360 0.511504 3 6 0 -0.784551 1.146352 0.818671 4 6 0 -1.010768 2.240174 -0.229909 5 1 0 1.305961 1.788315 1.381031 6 1 0 -1.062869 1.435096 1.856090 7 6 0 -1.402001 -0.200644 0.540164 8 6 0 1.603570 0.237986 -0.048033 9 8 0 -1.838935 -0.987705 1.341697 10 8 0 2.410964 0.289193 -0.940849 11 8 0 -1.488351 -0.410448 -0.814321 12 8 0 1.357541 -0.919625 0.638869 13 6 0 2.093789 -2.092709 0.209023 14 1 0 1.737675 -2.395116 -0.780911 15 1 0 3.166806 -1.873079 0.192629 16 1 0 1.829961 -2.817289 0.987565 17 6 0 -2.043516 -1.685451 -1.235017 18 1 0 -2.215262 -1.518692 -2.303230 19 1 0 -1.302272 -2.470576 -1.052430 20 1 0 -2.974215 -1.890755 -0.693345 21 1 0 0.888881 2.991092 -1.157154 22 1 0 -1.935501 2.641146 -0.571325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1212189 0.9200322 0.6521773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4881160011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.002974 -0.005654 -0.035994 Ang= -4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204984129067 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9949 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 0.003304993 -0.003337285 -0.002045996 2 6 -0.002184691 0.001654187 -0.003069306 3 6 -0.000403721 -0.004036859 0.000220581 4 6 0.002488393 0.003289709 0.002678611 5 1 -0.000720817 0.001541310 0.000982090 6 1 -0.000282523 -0.001365272 -0.000558530 7 6 -0.002809029 -0.002388373 -0.001915732 8 6 -0.006527995 0.005282637 -0.001034738 9 8 0.002777630 0.001578789 -0.000231442 10 8 -0.001925638 -0.004470313 0.000326580 11 8 0.000020251 -0.000568993 0.001494994 12 8 0.003485028 0.002769049 -0.001490148 13 6 0.002320213 0.000074709 0.001228172 14 1 0.000458964 -0.000332942 -0.000067857 15 1 0.000193577 0.000085295 0.000743848 16 1 0.000771166 -0.000372573 0.001273460 17 6 -0.000469512 0.000245926 0.000514416 18 1 0.000045588 0.000330764 0.001017299 19 1 -0.000550551 0.000427729 -0.000315923 20 1 0.000030596 -0.000421533 0.000392756 21 1 -0.000008246 0.000017003 0.000622448 22 1 -0.000013677 -0.000002965 -0.000765580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527995 RMS 0.001951145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007578758 RMS 0.001498128 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.49D-04 DEPred=-1.13D-03 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.0091D+00 1.2596D+00 Trust test= 5.72D-01 RLast= 4.20D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00232 0.00237 0.00275 0.00377 Eigenvalues --- 0.01291 0.01294 0.01303 0.01449 0.01769 Eigenvalues --- 0.03249 0.03541 0.03830 0.04507 0.06242 Eigenvalues --- 0.06953 0.07564 0.08518 0.10385 0.10449 Eigenvalues --- 0.11067 0.11105 0.12393 0.13738 0.15875 Eigenvalues --- 0.15985 0.15999 0.16000 0.16008 0.16042 Eigenvalues --- 0.16142 0.19843 0.20319 0.24399 0.24908 Eigenvalues --- 0.24986 0.25106 0.25514 0.25752 0.27002 Eigenvalues --- 0.28310 0.28526 0.32146 0.32407 0.34247 Eigenvalues --- 0.36420 0.36965 0.37207 0.37227 0.37230 Eigenvalues --- 0.37230 0.37231 0.37768 0.40186 0.40959 Eigenvalues --- 0.41111 0.42451 0.59309 0.80732 0.85844 RFO step: Lambda=-1.02470249D-03 EMin= 1.72464161D-03 Quartic linear search produced a step of -0.26640. Iteration 1 RMS(Cart)= 0.07921144 RMS(Int)= 0.00284670 Iteration 2 RMS(Cart)= 0.00572720 RMS(Int)= 0.00017934 Iteration 3 RMS(Cart)= 0.00002521 RMS(Int)= 0.00017921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89872 -0.00329 -0.00156 -0.00969 -0.01129 2.88743 R2 2.53003 0.00204 0.00315 -0.00143 0.00159 2.53163 R3 2.01322 -0.00003 -0.00008 -0.00101 -0.00110 2.01213 R4 2.99945 -0.00509 -0.00241 -0.02195 -0.02424 2.97521 R5 2.11004 -0.00168 0.00083 -0.00580 -0.00498 2.10506 R6 2.84296 -0.00113 -0.00187 -0.00106 -0.00293 2.84003 R7 2.89513 -0.00267 0.00030 -0.01237 -0.01205 2.88308 R8 2.10182 -0.00023 0.00008 -0.00224 -0.00216 2.09967 R9 2.84917 0.00006 0.00041 -0.00031 0.00010 2.84927 R10 2.01100 0.00006 -0.00006 -0.00061 -0.00067 2.01033 R11 2.27775 0.00314 0.00069 0.00433 0.00503 2.28278 R12 2.59526 0.00295 0.00109 0.00638 0.00747 2.60274 R13 2.27681 0.00450 0.00090 0.00471 0.00560 2.28241 R14 2.58584 0.00758 0.00220 0.01677 0.01897 2.60481 R15 2.74552 0.00143 0.00054 0.00126 0.00180 2.74732 R16 2.74040 0.00444 0.00170 0.00587 0.00758 2.74797 R17 2.06857 -0.00037 -0.00029 -0.00216 -0.00246 2.06611 R18 2.06998 -0.00016 -0.00030 -0.00134 -0.00164 2.06834 R19 2.07074 0.00051 -0.00028 0.00038 0.00010 2.07084 R20 2.06870 0.00046 -0.00009 0.00000 -0.00009 2.06860 R21 2.06940 -0.00076 -0.00052 -0.00279 -0.00330 2.06610 R22 2.07161 -0.00047 -0.00035 -0.00192 -0.00227 2.06934 A1 1.65099 -0.00133 -0.00126 -0.00392 -0.00489 1.64610 A2 2.23134 0.00062 0.00055 0.00312 0.00400 2.23534 A3 2.40069 0.00072 0.00016 0.00034 0.00083 2.40153 A4 1.48907 0.00151 0.00161 0.00223 0.00401 1.49309 A5 1.98431 -0.00047 -0.00549 0.01006 0.00457 1.98888 A6 2.01211 -0.00040 0.00453 -0.00609 -0.00172 2.01038 A7 1.95619 -0.00038 -0.00204 0.00305 0.00097 1.95716 A8 2.12093 -0.00192 0.00375 -0.02801 -0.02425 2.09668 A9 1.88060 0.00145 -0.00223 0.01619 0.01392 1.89452 A10 1.49011 0.00079 0.00006 0.00357 0.00380 1.49391 A11 1.97200 -0.00071 -0.00113 -0.00601 -0.00716 1.96484 A12 2.06849 -0.00061 0.00358 -0.01517 -0.01166 2.05683 A13 1.99994 -0.00035 0.00245 -0.00858 -0.00627 1.99368 A14 2.03864 -0.00039 -0.00563 0.01227 0.00663 2.04527 A15 1.87733 0.00102 0.00063 0.01055 0.01120 1.88852 A16 1.65259 -0.00097 -0.00089 -0.00338 -0.00403 1.64856 A17 2.39428 0.00046 0.00028 0.00052 0.00099 2.39527 A18 2.23561 0.00051 0.00053 0.00292 0.00365 2.23926 A19 2.22558 -0.00130 -0.00256 0.00056 -0.00231 2.22328 A20 1.92241 0.00136 0.00360 0.00026 0.00356 1.92597 A21 2.13330 -0.00004 -0.00069 0.00149 0.00050 2.13380 A22 2.23988 -0.00111 -0.00548 0.00522 -0.00116 2.23872 A23 1.91549 -0.00095 0.00373 -0.01246 -0.00962 1.90588 A24 2.12754 0.00203 0.00000 0.00579 0.00490 2.13244 A25 2.03049 0.00186 0.00029 0.00288 0.00317 2.03366 A26 2.03115 0.00400 0.00191 0.00826 0.01017 2.04132 A27 1.90326 0.00008 0.00013 -0.00011 0.00001 1.90326 A28 1.91726 0.00077 0.00080 0.00239 0.00316 1.92042 A29 1.77426 0.00216 0.00154 0.01502 0.01653 1.79079 A30 1.93964 -0.00087 -0.00065 -0.00585 -0.00652 1.93312 A31 1.96224 -0.00095 -0.00090 -0.00506 -0.00599 1.95625 A32 1.95958 -0.00086 -0.00067 -0.00434 -0.00506 1.95452 A33 1.78117 0.00154 0.00142 0.01165 0.01306 1.79422 A34 1.89891 -0.00030 -0.00058 -0.00154 -0.00213 1.89678 A35 1.92377 0.00030 0.00102 -0.00054 0.00046 1.92422 A36 1.95855 -0.00051 -0.00094 -0.00231 -0.00326 1.95529 A37 1.95788 -0.00047 -0.00039 -0.00222 -0.00263 1.95525 A38 1.93693 -0.00040 -0.00036 -0.00384 -0.00421 1.93272 D1 0.02105 -0.00010 -0.01847 0.03743 0.01894 0.03999 D2 -1.93518 -0.00031 -0.01646 0.03220 0.01567 -1.91951 D3 2.16400 -0.00158 -0.01236 0.00579 -0.00662 2.15738 D4 -3.13734 0.00042 0.00256 0.01377 0.01638 -3.12097 D5 1.18961 0.00021 0.00457 0.00854 0.01310 1.20271 D6 -0.99440 -0.00106 0.00867 -0.01787 -0.00919 -1.00358 D7 -0.02181 0.00012 0.01909 -0.03871 -0.01946 -0.04127 D8 -3.12290 -0.00012 -0.00481 -0.04038 -0.04509 3.11520 D9 3.13944 -0.00048 -0.00549 -0.01106 -0.01651 3.12293 D10 0.03835 -0.00072 -0.02940 -0.01274 -0.04213 -0.00378 D11 -0.01840 0.00006 0.01619 -0.03277 -0.01672 -0.03512 D12 -2.02171 0.00017 0.01362 -0.02430 -0.01076 -2.03247 D13 2.04278 -0.00005 0.01040 -0.01957 -0.00925 2.03352 D14 1.96595 0.00013 0.01073 -0.02070 -0.01005 1.95591 D15 -0.03736 0.00024 0.00816 -0.01223 -0.00408 -0.04144 D16 -2.25606 0.00002 0.00494 -0.00749 -0.00258 -2.25863 D17 -2.05876 -0.00002 0.00879 -0.02081 -0.01207 -2.07083 D18 2.22112 0.00010 0.00621 -0.01234 -0.00611 2.21501 D19 0.00242 -0.00013 0.00300 -0.00760 -0.00460 -0.00219 D20 0.60814 0.00051 0.04153 -0.06980 -0.02829 0.57985 D21 -2.55835 -0.00113 0.01497 -0.13679 -0.12181 -2.68016 D22 2.36378 0.00107 0.04931 -0.08786 -0.03850 2.32529 D23 -0.80271 -0.00057 0.02275 -0.15486 -0.13201 -0.93472 D24 -1.62865 0.00023 0.04735 -0.09247 -0.04519 -1.67384 D25 1.48805 -0.00141 0.02080 -0.15946 -0.13871 1.34934 D26 0.02108 -0.00011 -0.01847 0.03749 0.01898 0.04006 D27 3.12769 0.00011 0.00218 0.03888 0.04108 -3.11441 D28 1.99671 -0.00056 -0.01942 0.03157 0.01216 2.00887 D29 -1.17986 -0.00035 0.00123 0.03296 0.03426 -1.14560 D30 -2.06844 0.00024 -0.02147 0.05043 0.02891 -2.03953 D31 1.03818 0.00045 -0.00083 0.05182 0.05101 1.08919 D32 1.97557 -0.00042 -0.00392 -0.05180 -0.05582 1.91975 D33 -1.23157 -0.00006 0.00381 -0.01171 -0.00800 -1.23958 D34 -2.56423 -0.00002 -0.00535 -0.04856 -0.05385 -2.61807 D35 0.51182 0.00035 0.00239 -0.00847 -0.00603 0.50579 D36 -0.28730 0.00012 -0.00606 -0.04036 -0.04637 -0.33367 D37 2.78875 0.00049 0.00168 -0.00027 0.00144 2.79019 D38 3.12198 0.00011 -0.00048 -0.00688 -0.00738 3.11460 D39 -0.08107 0.00039 0.00672 0.03067 0.03742 -0.04365 D40 3.13478 0.00098 0.01490 0.03863 0.05348 -3.09493 D41 -0.02982 -0.00058 -0.01012 -0.02325 -0.03332 -0.06314 D42 2.92704 0.00018 0.00011 0.00458 0.00470 2.93173 D43 -1.28343 0.00025 -0.00050 0.00717 0.00667 -1.27676 D44 0.84413 -0.00024 -0.00068 0.00108 0.00039 0.84452 D45 -1.20012 0.00029 0.00018 0.00683 0.00703 -1.19309 D46 0.92948 -0.00025 -0.00003 0.00103 0.00096 0.93044 D47 3.00777 0.00023 0.00037 0.00501 0.00540 3.01317 Item Value Threshold Converged? Maximum Force 0.007579 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.306869 0.001800 NO RMS Displacement 0.078759 0.001200 NO Predicted change in Energy=-6.750394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620588 -0.247643 -0.014048 2 6 0 -0.098836 -0.263250 0.122693 3 6 0 -0.200482 1.306904 0.067329 4 6 0 -1.699131 1.085989 -0.114023 5 1 0 0.430658 -0.681135 -0.763815 6 1 0 0.308100 1.736191 -0.822385 7 6 0 0.239175 2.084424 1.282043 8 6 0 0.425503 -0.942253 1.356657 9 8 0 1.216661 2.786000 1.389572 10 8 0 -0.037990 -1.891374 1.942425 11 8 0 -0.660503 1.914490 2.310967 12 8 0 1.654705 -0.408814 1.679936 13 6 0 2.346004 -0.989213 2.820041 14 1 0 1.798600 -0.741136 3.733385 15 1 0 2.425405 -2.073992 2.697863 16 1 0 3.325368 -0.499152 2.780701 17 6 0 -0.346909 2.581256 3.564233 18 1 0 -1.280726 2.489583 4.128023 19 1 0 0.477483 2.049556 4.046986 20 1 0 -0.079062 3.627025 3.380505 21 1 0 -2.286824 -1.078035 -0.031884 22 1 0 -2.461170 1.815360 -0.251983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527963 0.000000 3 C 2.107116 1.574415 0.000000 4 C 1.339678 2.106520 1.525661 0.000000 5 H 2.226584 1.113951 2.245314 2.842702 0.000000 6 H 2.882507 2.248674 1.111096 2.225650 2.421139 7 C 3.252246 2.640060 1.507768 2.588997 3.445361 8 C 2.558868 1.502879 2.667009 3.284926 2.136495 9 O 4.384418 3.554356 2.438103 3.694954 4.156429 10 O 3.005704 2.442522 3.710980 3.981590 3.001340 11 O 3.316967 3.137924 2.369534 2.765093 4.169194 12 O 3.690949 2.349703 2.997651 4.086679 2.746702 13 C 4.931109 3.712136 4.397064 5.410944 4.075228 14 H 5.096826 4.106792 4.650889 5.511358 4.701029 15 H 5.201930 4.035106 5.024485 5.907960 4.231109 16 H 5.686507 4.341179 4.801650 6.011464 4.579963 17 C 4.735929 4.471796 3.724749 4.194508 5.475381 18 H 4.976410 5.001762 4.365191 4.487772 6.075554 19 H 5.115762 4.591437 4.104734 4.793757 5.531968 20 H 5.377020 5.074246 4.046584 4.614457 5.999620 21 H 1.064771 2.339884 3.170268 2.243909 2.842175 22 H 2.240351 3.168852 2.339059 1.063822 3.854494 6 7 8 9 10 6 H 0.000000 7 C 2.134159 0.000000 8 C 3.454862 3.033325 0.000000 9 O 2.611578 1.207995 3.811416 0.000000 10 O 4.574186 4.039788 1.207799 4.874179 0.000000 11 O 3.284490 1.377310 3.201733 2.265446 3.874008 12 O 3.560337 2.894525 1.378407 3.237751 2.265414 13 C 4.984792 4.031304 2.414958 4.192123 2.695835 14 H 5.395719 4.052736 2.752214 4.274670 2.811343 15 H 5.602912 4.906788 2.660691 5.176119 2.583090 16 H 5.204122 4.294814 3.260898 4.144165 3.735393 17 C 4.515041 2.408055 4.229081 2.686229 4.767610 18 H 5.253428 3.251746 4.729607 3.718053 5.051139 19 H 4.882383 2.775413 4.023866 2.854923 4.497312 20 H 4.624872 2.623821 5.022833 2.519928 5.702849 21 H 3.908758 4.255375 3.050114 5.406081 3.101076 22 H 2.828513 3.117290 4.304072 4.142860 4.942379 11 12 13 14 15 11 O 0.000000 12 O 3.340079 0.000000 13 C 4.210669 1.454165 0.000000 14 H 3.888806 2.085137 1.093339 0.000000 15 H 5.057717 2.098326 1.094521 1.800471 0.000000 16 H 4.683320 2.002738 1.095839 1.815815 1.815741 17 C 1.453821 4.061717 4.533635 3.958548 5.487044 18 H 2.004271 4.796935 5.192880 4.480572 6.050370 19 H 2.080149 3.610036 3.772384 3.103491 4.755857 20 H 2.101134 4.710189 5.244494 4.767701 6.264180 21 H 4.133892 4.349004 5.440997 5.566097 5.536114 22 H 3.133838 5.061590 6.357034 6.369025 6.907045 16 17 18 19 20 16 H 0.000000 17 C 4.856794 0.000000 18 H 5.653663 1.094658 0.000000 19 H 4.026145 1.093333 1.814246 0.000000 20 H 5.382866 1.095048 1.815641 1.800652 0.000000 21 H 6.304160 5.485046 5.571799 5.836128 6.217410 22 H 6.930957 4.429470 4.586118 5.212645 4.706542 21 22 21 H 0.000000 22 H 2.906987 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.022667 2.416448 -0.478849 2 6 0 0.624310 1.404859 0.495515 3 6 0 -0.866598 1.051983 0.858082 4 6 0 -1.243425 2.151495 -0.130206 5 1 0 1.166036 1.868336 1.351440 6 1 0 -1.114970 1.284817 1.915737 7 6 0 -1.353812 -0.342515 0.555818 8 6 0 1.514783 0.367391 -0.128475 9 8 0 -1.623158 -1.213269 1.348594 10 8 0 2.244441 0.484606 -1.083796 11 8 0 -1.486732 -0.519283 -0.803619 12 8 0 1.507757 -0.766579 0.655150 13 6 0 2.366014 -1.863013 0.235837 14 1 0 1.975584 -2.286497 -0.693472 15 1 0 3.391243 -1.505217 0.098491 16 1 0 2.285020 -2.564160 1.074107 17 6 0 -1.917784 -1.834658 -1.248115 18 1 0 -2.160018 -1.667081 -2.302400 19 1 0 -1.087743 -2.535447 -1.124413 20 1 0 -2.790444 -2.161869 -0.673198 21 1 0 0.534216 3.070729 -1.145160 22 1 0 -2.214314 2.500649 -0.389405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1087234 0.9206957 0.6579393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3363837753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998561 -0.004917 -0.014530 -0.051395 Ang= -6.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205163287450 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9948 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 -0.000749034 -0.003456292 -0.003660819 2 6 -0.000390088 -0.000867411 0.002488926 3 6 0.001793728 0.003363728 -0.001167856 4 6 -0.001986698 0.002978935 0.002138905 5 1 0.000199516 -0.000062742 0.000565716 6 1 0.000770255 0.000578427 -0.000614849 7 6 0.002000784 -0.001194729 0.001521186 8 6 0.003174526 -0.005864313 -0.000760372 9 8 -0.002874097 -0.000059152 -0.000561366 10 8 0.000410067 0.003783089 0.000322389 11 8 0.000668046 0.000863024 -0.000709573 12 8 -0.001424851 -0.000317576 0.000523708 13 6 -0.000728378 -0.000040737 -0.000245584 14 1 -0.000033729 0.000158861 0.000247487 15 1 -0.000078010 -0.000132468 -0.000205280 16 1 -0.000304140 0.000303493 -0.000304045 17 6 0.000321638 0.000330170 -0.000403649 18 1 -0.000256639 -0.000244110 -0.000192637 19 1 0.000220814 -0.000190056 0.000220085 20 1 -0.000031135 0.000164319 0.000044789 21 1 -0.000321313 -0.000208403 0.000446867 22 1 -0.000381263 0.000113945 0.000305972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005864313 RMS 0.001509291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581225 RMS 0.000854302 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.79D-04 DEPred=-6.75D-04 R= 2.65D-01 Trust test= 2.65D-01 RLast= 2.94D-01 DXMaxT set to 1.01D+00 ITU= 0 1 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00231 0.00239 0.00272 0.01116 Eigenvalues --- 0.01289 0.01294 0.01309 0.01433 0.01540 Eigenvalues --- 0.03234 0.03557 0.03988 0.04591 0.06307 Eigenvalues --- 0.06971 0.07597 0.08436 0.10384 0.10459 Eigenvalues --- 0.11007 0.11018 0.12318 0.13815 0.15930 Eigenvalues --- 0.15988 0.15997 0.16001 0.16014 0.16049 Eigenvalues --- 0.16257 0.20051 0.20289 0.24190 0.24932 Eigenvalues --- 0.24997 0.25232 0.25365 0.25792 0.26905 Eigenvalues --- 0.28253 0.28674 0.32105 0.32486 0.34056 Eigenvalues --- 0.36729 0.36943 0.37208 0.37226 0.37230 Eigenvalues --- 0.37230 0.37233 0.38033 0.40338 0.40928 Eigenvalues --- 0.41014 0.42642 0.61861 0.80736 0.86091 RFO step: Lambda=-7.12618683D-04 EMin= 1.15594517D-03 Quartic linear search produced a step of -0.41668. Iteration 1 RMS(Cart)= 0.04838922 RMS(Int)= 0.00222493 Iteration 2 RMS(Cart)= 0.00300128 RMS(Int)= 0.00036254 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00036251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88743 0.00150 0.00470 -0.00894 -0.00415 2.88328 R2 2.53163 0.00299 -0.00066 0.00501 0.00445 2.53608 R3 2.01213 0.00036 0.00046 -0.00034 0.00012 2.01225 R4 2.97521 0.00358 0.01010 -0.01406 -0.00407 2.97114 R5 2.10506 -0.00033 0.00207 -0.00717 -0.00510 2.09996 R6 2.84003 0.00096 0.00122 0.00000 0.00122 2.84125 R7 2.88308 0.00194 0.00502 -0.00951 -0.00456 2.87852 R8 2.09967 0.00107 0.00090 -0.00075 0.00015 2.09982 R9 2.84927 -0.00022 -0.00004 -0.00020 -0.00024 2.84903 R10 2.01033 0.00031 0.00028 0.00002 0.00030 2.01064 R11 2.28278 -0.00241 -0.00209 0.00295 0.00086 2.28364 R12 2.60274 -0.00149 -0.00311 0.00563 0.00252 2.60526 R13 2.28241 -0.00297 -0.00233 0.00368 0.00135 2.28376 R14 2.60481 -0.00230 -0.00791 0.01591 0.00801 2.61282 R15 2.74732 -0.00020 -0.00075 0.00190 0.00115 2.74848 R16 2.74797 -0.00106 -0.00316 0.00658 0.00342 2.75140 R17 2.06611 0.00026 0.00102 -0.00149 -0.00047 2.06564 R18 2.06834 0.00015 0.00068 -0.00077 -0.00009 2.06826 R19 2.07084 -0.00013 -0.00004 0.00062 0.00058 2.07141 R20 2.06860 0.00014 0.00004 0.00054 0.00058 2.06918 R21 2.06610 0.00036 0.00138 -0.00216 -0.00078 2.06532 R22 2.06934 0.00014 0.00094 -0.00148 -0.00053 2.06881 A1 1.64610 0.00004 0.00204 -0.00311 -0.00150 1.64460 A2 2.23534 0.00006 -0.00167 0.00314 0.00104 2.23638 A3 2.40153 -0.00008 -0.00035 0.00101 0.00023 2.40176 A4 1.49309 0.00014 -0.00167 0.00385 0.00203 1.49512 A5 1.98888 -0.00023 -0.00190 0.00885 0.00694 1.99582 A6 2.01038 0.00018 0.00072 -0.00456 -0.00372 2.00666 A7 1.95716 -0.00024 -0.00040 0.00132 0.00095 1.95812 A8 2.09668 0.00045 0.01010 -0.02270 -0.01258 2.08410 A9 1.89452 -0.00024 -0.00580 0.01151 0.00569 1.90021 A10 1.49391 -0.00022 -0.00158 0.00322 0.00139 1.49530 A11 1.96484 0.00052 0.00298 -0.00746 -0.00444 1.96040 A12 2.05683 0.00024 0.00486 -0.00829 -0.00331 2.05352 A13 1.99368 0.00053 0.00261 -0.00557 -0.00286 1.99082 A14 2.04527 -0.00040 -0.00276 0.00656 0.00385 2.04911 A15 1.88852 -0.00049 -0.00467 0.00871 0.00399 1.89251 A16 1.64856 0.00012 0.00168 -0.00192 -0.00042 1.64814 A17 2.39527 -0.00022 -0.00041 -0.00017 -0.00056 2.39472 A18 2.23926 0.00011 -0.00152 0.00253 0.00104 2.24029 A19 2.22328 -0.00014 0.00096 -0.00238 -0.00274 2.22053 A20 1.92597 0.00069 -0.00148 0.00231 -0.00050 1.92548 A21 2.13380 -0.00056 -0.00021 -0.00118 -0.00272 2.13108 A22 2.23872 0.00089 0.00048 0.00677 0.00563 2.24435 A23 1.90588 -0.00010 0.00401 -0.00640 -0.00402 1.90186 A24 2.13244 -0.00058 -0.00204 0.00820 0.00454 2.13698 A25 2.03366 -0.00006 -0.00132 0.00466 0.00334 2.03700 A26 2.04132 -0.00082 -0.00424 0.00989 0.00565 2.04697 A27 1.90326 0.00022 0.00000 0.00083 0.00083 1.90409 A28 1.92042 -0.00017 -0.00132 0.00293 0.00162 1.92204 A29 1.79079 -0.00080 -0.00689 0.01258 0.00571 1.79650 A30 1.93312 0.00023 0.00272 -0.00537 -0.00265 1.93047 A31 1.95625 0.00008 0.00250 -0.00558 -0.00307 1.95317 A32 1.95452 0.00036 0.00211 -0.00381 -0.00168 1.95284 A33 1.79422 -0.00068 -0.00544 0.00926 0.00382 1.79804 A34 1.89678 0.00015 0.00089 -0.00139 -0.00050 1.89628 A35 1.92422 0.00022 -0.00019 0.00096 0.00077 1.92500 A36 1.95529 0.00007 0.00136 -0.00250 -0.00114 1.95415 A37 1.95525 0.00013 0.00110 -0.00219 -0.00108 1.95416 A38 1.93272 0.00008 0.00175 -0.00322 -0.00146 1.93126 D1 0.03999 -0.00093 -0.00789 -0.02680 -0.03464 0.00535 D2 -1.91951 -0.00071 -0.00653 -0.03084 -0.03732 -1.95683 D3 2.15738 -0.00032 0.00276 -0.05122 -0.04844 2.10894 D4 -3.12097 -0.00020 -0.00682 0.01911 0.01230 -3.10867 D5 1.20271 0.00002 -0.00546 0.01507 0.00963 1.21234 D6 -1.00358 0.00041 0.00383 -0.00531 -0.00149 -1.00508 D7 -0.04127 0.00094 0.00811 0.02771 0.03575 -0.00552 D8 3.11520 0.00033 0.01879 -0.00702 0.01173 3.12693 D9 3.12293 0.00009 0.00688 -0.02592 -0.01904 3.10389 D10 -0.00378 -0.00052 0.01756 -0.06065 -0.04306 -0.04684 D11 -0.03512 0.00080 0.00697 0.02335 0.03041 -0.00471 D12 -2.03247 0.00026 0.00448 0.02883 0.03339 -1.99908 D13 2.03352 0.00026 0.00386 0.03102 0.03493 2.06845 D14 1.95591 0.00058 0.00419 0.03465 0.03886 1.99477 D15 -0.04144 0.00005 0.00170 0.04013 0.04184 0.00040 D16 -2.25863 0.00004 0.00107 0.04233 0.04339 -2.21525 D17 -2.07083 0.00041 0.00503 0.03098 0.03605 -2.03479 D18 2.21501 -0.00012 0.00255 0.03646 0.03903 2.25403 D19 -0.00219 -0.00013 0.00192 0.03865 0.04057 0.03838 D20 0.57985 -0.00149 0.01179 -0.18589 -0.17408 0.40577 D21 -2.68016 0.00046 0.05076 -0.10325 -0.05247 -2.73263 D22 2.32529 -0.00093 0.01604 -0.19714 -0.18114 2.14414 D23 -0.93472 0.00103 0.05501 -0.11449 -0.05953 -0.99426 D24 -1.67384 -0.00111 0.01883 -0.20445 -0.18560 -1.85944 D25 1.34934 0.00085 0.05780 -0.12181 -0.06399 1.28535 D26 0.04006 -0.00094 -0.00791 -0.02683 -0.03470 0.00536 D27 -3.11441 -0.00041 -0.01712 0.00319 -0.01391 -3.12832 D28 2.00887 -0.00041 -0.00507 -0.03417 -0.03926 1.96961 D29 -1.14560 0.00011 -0.01428 -0.00415 -0.01847 -1.16406 D30 -2.03953 -0.00101 -0.01205 -0.02042 -0.03244 -2.07197 D31 1.08919 -0.00048 -0.02125 0.00959 -0.01165 1.07754 D32 1.91975 0.00115 0.02326 0.04971 0.07303 1.99278 D33 -1.23958 -0.00002 0.00333 -0.03031 -0.02683 -1.26641 D34 -2.61807 0.00076 0.02244 0.05287 0.07517 -2.54290 D35 0.50579 -0.00041 0.00251 -0.02715 -0.02468 0.48110 D36 -0.33367 0.00068 0.01932 0.05909 0.07837 -0.25531 D37 2.79019 -0.00049 -0.00060 -0.02093 -0.02149 2.76870 D38 3.11460 0.00066 0.00307 0.05243 0.05549 -3.11310 D39 -0.04365 -0.00043 -0.01559 -0.02278 -0.03835 -0.08201 D40 -3.09493 -0.00124 -0.02229 -0.04240 -0.06468 3.12358 D41 -0.06314 0.00069 0.01388 0.03421 0.04809 -0.01505 D42 2.93173 0.00007 -0.00196 0.00768 0.00572 2.93746 D43 -1.27676 -0.00014 -0.00278 0.00893 0.00615 -1.27061 D44 0.84452 0.00019 -0.00016 0.00466 0.00450 0.84901 D45 -1.19309 -0.00016 -0.00293 0.00747 0.00454 -1.18855 D46 0.93044 0.00015 -0.00040 0.00321 0.00281 0.93326 D47 3.01317 0.00006 -0.00225 0.00699 0.00473 3.01790 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.166384 0.001800 NO RMS Displacement 0.048184 0.001200 NO Predicted change in Energy=-6.155798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604247 -0.264610 -0.061099 2 6 0 -0.086248 -0.266225 0.092671 3 6 0 -0.202093 1.301642 0.073245 4 6 0 -1.699916 1.073804 -0.084551 5 1 0 0.463343 -0.657463 -0.790370 6 1 0 0.284602 1.749770 -0.819514 7 6 0 0.260572 2.052769 1.295835 8 6 0 0.425912 -0.953458 1.327980 9 8 0 1.196295 2.813254 1.376046 10 8 0 -0.113547 -1.803851 1.996048 11 8 0 -0.632599 1.878319 2.331436 12 8 0 1.679475 -0.455704 1.632167 13 6 0 2.337640 -0.984349 2.818429 14 1 0 1.793651 -0.653089 3.706793 15 1 0 2.373239 -2.077334 2.773795 16 1 0 3.338216 -0.540249 2.762277 17 6 0 -0.338385 2.576259 3.573083 18 1 0 -1.265896 2.465094 4.144317 19 1 0 0.504372 2.080514 4.061417 20 1 0 -0.104702 3.626725 3.372016 21 1 0 -2.262527 -1.100867 -0.095960 22 1 0 -2.471717 1.799829 -0.180841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525769 0.000000 3 C 2.106473 1.572261 0.000000 4 C 1.342033 2.104997 1.523248 0.000000 5 H 2.227353 1.111252 2.242037 2.859223 0.000000 6 H 2.863681 2.243624 1.111174 2.221578 2.414036 7 C 3.269414 2.635455 1.507640 2.589856 3.426183 8 C 2.554525 1.503524 2.655979 3.259475 2.139258 9 O 4.402461 3.574236 2.436750 3.680634 4.156496 10 O 2.970405 2.447015 3.653642 3.889262 3.067758 11 O 3.355662 3.147958 2.370088 2.761051 4.168568 12 O 3.699526 2.350261 3.009783 4.087395 2.718156 13 C 4.934388 3.717619 4.383153 5.381928 4.079617 14 H 5.088579 4.092134 4.583300 5.437045 4.689799 15 H 5.209893 4.064187 5.034162 5.889856 4.285675 16 H 5.698716 4.350728 4.812197 6.007692 4.571645 17 C 4.783327 4.500729 3.727210 4.182036 5.489941 18 H 5.025066 5.026680 4.365653 4.472962 6.090302 19 H 5.190474 4.648329 4.124470 4.802229 5.571180 20 H 5.401611 5.090138 4.037002 4.583663 6.000200 21 H 1.064835 2.338460 3.169554 2.246298 2.847662 22 H 2.242487 3.167625 2.337508 1.063983 3.876130 6 7 8 9 10 6 H 0.000000 7 C 2.137075 0.000000 8 C 3.455306 3.010942 0.000000 9 O 2.604355 1.208449 3.844986 0.000000 10 O 4.551278 3.937484 1.208511 4.839189 0.000000 11 O 3.284245 1.378643 3.185330 2.265331 3.733668 12 O 3.580576 2.901524 1.382645 3.314385 2.272628 13 C 4.992495 3.982034 2.424272 4.219589 2.712234 14 H 5.342136 3.935063 2.760377 4.219568 2.808613 15 H 5.649868 4.868827 2.673118 5.220800 2.619883 16 H 5.234307 4.283233 3.272531 4.213721 3.754792 17 C 4.512882 2.412188 4.252474 2.690424 4.660790 18 H 5.249319 3.257908 4.741357 3.721146 4.915980 19 H 4.897058 2.776446 4.084461 2.868255 4.442507 20 H 4.609061 2.630834 5.043581 2.517583 5.602189 21 H 3.890697 4.271831 3.045823 5.426840 3.080389 22 H 2.829788 3.116080 4.272397 4.111598 4.825590 11 12 13 14 15 11 O 0.000000 12 O 3.358917 0.000000 13 C 4.153836 1.455976 0.000000 14 H 3.766474 2.087120 1.093090 0.000000 15 H 4.987778 2.101026 1.094475 1.798577 0.000000 16 H 4.669311 2.008910 1.096143 1.813980 1.814922 17 C 1.454431 4.126949 4.517581 3.871969 5.444970 18 H 2.007961 4.849450 5.161599 4.390367 5.979572 19 H 2.080005 3.703312 3.781438 3.043121 4.736912 20 H 2.102000 4.782947 5.247237 4.693893 6.247748 21 H 4.174262 4.352244 5.446905 5.577994 5.538890 22 H 3.114491 5.060317 6.314838 6.270874 6.872835 16 17 18 19 20 16 H 0.000000 17 C 4.887476 0.000000 18 H 5.669212 1.094963 0.000000 19 H 4.072694 1.092919 1.813456 0.000000 20 H 5.439590 1.094767 1.814996 1.799170 0.000000 21 H 6.312854 5.539446 5.629325 5.921208 6.247655 22 H 6.920493 4.387014 4.539116 5.189667 4.643609 21 22 21 H 0.000000 22 H 2.909468 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.103547 2.439267 -0.457919 2 6 0 0.667022 1.404909 0.511910 3 6 0 -0.833706 1.076003 0.846036 4 6 0 -1.176580 2.161701 -0.165884 5 1 0 1.205521 1.838214 1.382051 6 1 0 -1.098932 1.333246 1.893981 7 6 0 -1.324799 -0.320215 0.559014 8 6 0 1.531696 0.348648 -0.118358 9 8 0 -1.685838 -1.147771 1.362227 10 8 0 2.144660 0.398174 -1.158704 11 8 0 -1.458862 -0.510726 -0.799805 12 8 0 1.538438 -0.770232 0.693905 13 6 0 2.307779 -1.919937 0.239855 14 1 0 1.827258 -2.344807 -0.645262 15 1 0 3.335604 -1.619627 0.013439 16 1 0 2.260516 -2.600925 1.097498 17 6 0 -1.961766 -1.805200 -1.232003 18 1 0 -2.181460 -1.642992 -2.292365 19 1 0 -1.176575 -2.551416 -1.086715 20 1 0 -2.858715 -2.072919 -0.664268 21 1 0 0.638268 3.084740 -1.114662 22 1 0 -2.137826 2.509868 -0.460580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1001882 0.9277478 0.6640858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5265020332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.004499 -0.002450 0.012117 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205096899018 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9948 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 -0.002397704 -0.000571058 0.000511914 2 6 0.003144882 -0.004907432 -0.001191267 3 6 0.004336127 0.001475430 0.002188604 4 6 -0.003047499 0.000141671 -0.000769708 5 1 0.000465050 -0.000550052 -0.000647746 6 1 0.000920473 0.001196108 -0.000419627 7 6 -0.003869194 0.008025093 -0.000497846 8 6 -0.001334255 0.000857196 0.008801073 9 8 -0.000825139 -0.003659395 0.000758083 10 8 0.004916289 0.002520954 -0.003861779 11 8 0.002124894 -0.000764010 -0.000276358 12 8 -0.001733854 -0.003434519 -0.000664999 13 6 -0.001630138 -0.000497518 -0.001232089 14 1 -0.000415369 0.000393531 0.000127808 15 1 -0.000159839 0.000014003 -0.000482335 16 1 -0.000781045 0.000391052 -0.000909342 17 6 0.000918797 -0.000143703 -0.000750193 18 1 -0.000230621 -0.000480183 -0.000702740 19 1 0.000301618 -0.000284948 0.000428697 20 1 -0.000087397 0.000283655 -0.000272556 21 1 -0.000256094 -0.000020231 -0.000610250 22 1 -0.000359982 0.000014355 0.000472657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008801073 RMS 0.002239521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103268 RMS 0.001415468 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 6.64D-05 DEPred=-6.16D-04 R=-1.08D-01 Trust test=-1.08D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= -1 0 1 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52959. Iteration 1 RMS(Cart)= 0.02546440 RMS(Int)= 0.00064004 Iteration 2 RMS(Cart)= 0.00084929 RMS(Int)= 0.00011134 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88328 0.00268 0.00220 0.00000 0.00217 2.88546 R2 2.53608 0.00088 -0.00236 0.00000 -0.00238 2.53369 R3 2.01225 0.00019 -0.00006 0.00000 -0.00006 2.01218 R4 2.97114 0.00489 0.00216 0.00000 0.00218 2.97333 R5 2.09996 0.00094 0.00270 0.00000 0.00270 2.10266 R6 2.84125 0.00096 -0.00065 0.00000 -0.00065 2.84060 R7 2.87852 0.00346 0.00241 0.00000 0.00243 2.88096 R8 2.09982 0.00122 -0.00008 0.00000 -0.00008 2.09974 R9 2.84903 -0.00009 0.00013 0.00000 0.00013 2.84915 R10 2.01064 0.00023 -0.00016 0.00000 -0.00016 2.01048 R11 2.28364 -0.00289 -0.00045 0.00000 -0.00045 2.28318 R12 2.60526 -0.00297 -0.00133 0.00000 -0.00133 2.60392 R13 2.28376 -0.00610 -0.00071 0.00000 -0.00071 2.28304 R14 2.61282 -0.00610 -0.00424 0.00000 -0.00424 2.60858 R15 2.74848 -0.00122 -0.00061 0.00000 -0.00061 2.74787 R16 2.75140 -0.00349 -0.00181 0.00000 -0.00181 2.74958 R17 2.06564 0.00043 0.00025 0.00000 0.00025 2.06589 R18 2.06826 0.00000 0.00005 0.00000 0.00005 2.06830 R19 2.07141 -0.00051 -0.00030 0.00000 -0.00030 2.07111 R20 2.06918 -0.00012 -0.00030 0.00000 -0.00030 2.06887 R21 2.06532 0.00055 0.00041 0.00000 0.00041 2.06573 R22 2.06881 0.00030 0.00028 0.00000 0.00028 2.06909 A1 1.64460 0.00057 0.00079 0.00000 0.00091 1.64551 A2 2.23638 -0.00004 -0.00055 0.00000 -0.00045 2.23593 A3 2.40176 -0.00052 -0.00012 0.00000 -0.00002 2.40174 A4 1.49512 -0.00032 -0.00108 0.00000 -0.00103 1.49409 A5 1.99582 0.00014 -0.00367 0.00000 -0.00367 1.99214 A6 2.00666 0.00003 0.00197 0.00000 0.00195 2.00861 A7 1.95812 0.00011 -0.00050 0.00000 -0.00052 1.95760 A8 2.08410 0.00032 0.00666 0.00000 0.00666 2.09076 A9 1.90021 -0.00025 -0.00301 0.00000 -0.00300 1.89721 A10 1.49530 -0.00092 -0.00074 0.00000 -0.00067 1.49463 A11 1.96040 0.00036 0.00235 0.00000 0.00234 1.96274 A12 2.05352 0.00138 0.00176 0.00000 0.00173 2.05524 A13 1.99082 0.00048 0.00151 0.00000 0.00149 1.99231 A14 2.04911 0.00000 -0.00204 0.00000 -0.00206 2.04705 A15 1.89251 -0.00107 -0.00211 0.00000 -0.00209 1.89042 A16 1.64814 0.00066 0.00022 0.00000 0.00029 1.64842 A17 2.39472 -0.00054 0.00029 0.00000 0.00029 2.39501 A18 2.24029 -0.00013 -0.00055 0.00000 -0.00055 2.23974 A19 2.22053 0.00019 0.00145 0.00000 0.00182 2.22235 A20 1.92548 0.00058 0.00026 0.00000 0.00063 1.92610 A21 2.13108 -0.00048 0.00144 0.00000 0.00181 2.13288 A22 2.24435 0.00190 -0.00298 0.00000 -0.00244 2.24191 A23 1.90186 -0.00043 0.00213 0.00000 0.00267 1.90452 A24 2.13698 -0.00147 -0.00240 0.00000 -0.00186 2.13511 A25 2.03700 -0.00115 -0.00177 0.00000 -0.00177 2.03523 A26 2.04697 -0.00323 -0.00299 0.00000 -0.00299 2.04397 A27 1.90409 -0.00020 -0.00044 0.00000 -0.00044 1.90365 A28 1.92204 -0.00038 -0.00086 0.00000 -0.00086 1.92119 A29 1.79650 -0.00173 -0.00302 0.00000 -0.00302 1.79348 A30 1.93047 0.00068 0.00141 0.00000 0.00141 1.93187 A31 1.95317 0.00065 0.00163 0.00000 0.00163 1.95480 A32 1.95284 0.00077 0.00089 0.00000 0.00089 1.95373 A33 1.79804 -0.00149 -0.00203 0.00000 -0.00202 1.79602 A34 1.89628 0.00051 0.00027 0.00000 0.00027 1.89654 A35 1.92500 -0.00014 -0.00041 0.00000 -0.00041 1.92459 A36 1.95415 0.00024 0.00061 0.00000 0.00061 1.95475 A37 1.95416 0.00043 0.00057 0.00000 0.00058 1.95474 A38 1.93126 0.00033 0.00077 0.00000 0.00077 1.93204 D1 0.00535 -0.00001 0.01835 0.00000 0.01834 0.02369 D2 -1.95683 0.00000 0.01976 0.00000 0.01975 -1.93708 D3 2.10894 0.00020 0.02565 0.00000 0.02565 2.13459 D4 -3.10867 -0.00022 -0.00652 0.00000 -0.00652 -3.11519 D5 1.21234 -0.00021 -0.00510 0.00000 -0.00511 1.20724 D6 -1.00508 -0.00001 0.00079 0.00000 0.00079 -1.00429 D7 -0.00552 0.00000 -0.01893 0.00000 -0.01893 -0.02445 D8 3.12693 -0.00011 -0.00621 0.00000 -0.00621 3.12072 D9 3.10389 0.00027 0.01008 0.00000 0.01008 3.11397 D10 -0.04684 0.00015 0.02280 0.00000 0.02279 -0.02404 D11 -0.00471 0.00001 -0.01610 0.00000 -0.01612 -0.02083 D12 -1.99908 -0.00017 -0.01768 0.00000 -0.01770 -2.01678 D13 2.06845 -0.00022 -0.01850 0.00000 -0.01851 2.04995 D14 1.99477 0.00005 -0.02058 0.00000 -0.02058 1.97419 D15 0.00040 -0.00013 -0.02216 0.00000 -0.02216 -0.02176 D16 -2.21525 -0.00018 -0.02298 0.00000 -0.02297 -2.23822 D17 -2.03479 0.00011 -0.01909 0.00000 -0.01910 -2.05388 D18 2.25403 -0.00007 -0.02067 0.00000 -0.02068 2.23335 D19 0.03838 -0.00012 -0.02148 0.00000 -0.02148 0.01690 D20 0.40577 0.00120 0.09219 0.00000 0.09219 0.49796 D21 -2.73263 -0.00123 0.02779 0.00000 0.02776 -2.70486 D22 2.14414 0.00100 0.09593 0.00000 0.09595 2.24009 D23 -0.99426 -0.00143 0.03153 0.00000 0.03153 -0.96273 D24 -1.85944 0.00121 0.09829 0.00000 0.09830 -1.76114 D25 1.28535 -0.00122 0.03389 0.00000 0.03388 1.31923 D26 0.00536 -0.00001 0.01838 0.00000 0.01837 0.02373 D27 -3.12832 0.00010 0.00737 0.00000 0.00736 -3.12096 D28 1.96961 0.00002 0.02079 0.00000 0.02080 1.99041 D29 -1.16406 0.00013 0.00978 0.00000 0.00978 -1.15428 D30 -2.07197 -0.00109 0.01718 0.00000 0.01718 -2.05479 D31 1.07754 -0.00098 0.00617 0.00000 0.00616 1.08370 D32 1.99278 -0.00087 -0.03867 0.00000 -0.03869 1.95408 D33 -1.26641 0.00181 0.01421 0.00000 0.01418 -1.25223 D34 -2.54290 -0.00119 -0.03981 0.00000 -0.03978 -2.58268 D35 0.48110 0.00149 0.01307 0.00000 0.01310 0.49420 D36 -0.25531 -0.00154 -0.04150 0.00000 -0.04150 -0.29681 D37 2.76870 0.00113 0.01138 0.00000 0.01137 2.78007 D38 -3.11310 -0.00154 -0.02938 0.00000 -0.02938 3.14071 D39 -0.08201 0.00103 0.02031 0.00000 0.02031 -0.06170 D40 3.12358 0.00121 0.03425 0.00000 0.03425 -3.12536 D41 -0.01505 -0.00104 -0.02547 0.00000 -0.02546 -0.04051 D42 2.93746 -0.00006 -0.00303 0.00000 -0.00303 2.93442 D43 -1.27061 -0.00031 -0.00325 0.00000 -0.00325 -1.27387 D44 0.84901 0.00034 -0.00238 0.00000 -0.00238 0.84663 D45 -1.18855 -0.00019 -0.00241 0.00000 -0.00241 -1.19096 D46 0.93326 0.00028 -0.00149 0.00000 -0.00149 0.93177 D47 3.01790 0.00005 -0.00251 0.00000 -0.00251 3.01539 Item Value Threshold Converged? Maximum Force 0.006103 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.090506 0.001800 NO RMS Displacement 0.025492 0.001200 NO Predicted change in Energy=-2.553267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612763 -0.256155 -0.036355 2 6 0 -0.092718 -0.264456 0.108121 3 6 0 -0.201628 1.304720 0.069824 4 6 0 -1.699926 1.080254 -0.100254 5 1 0 0.446331 -0.669514 -0.776985 6 1 0 0.296440 1.743121 -0.821438 7 6 0 0.248748 2.069785 1.288438 8 6 0 0.426392 -0.947164 1.342622 9 8 0 1.207060 2.799535 1.382619 10 8 0 -0.074233 -1.851745 1.967679 11 8 0 -0.647469 1.897595 2.320841 12 8 0 1.667066 -0.430273 1.657355 13 6 0 2.341979 -0.987260 2.819823 14 1 0 1.795240 -0.700149 3.721920 15 1 0 2.401009 -2.076774 2.733770 16 1 0 3.331563 -0.518548 2.772821 17 6 0 -0.342516 2.579225 3.568564 18 1 0 -1.273227 2.478211 4.136159 19 1 0 0.490913 2.064498 4.053748 20 1 0 -0.090945 3.627405 3.376546 21 1 0 -2.274991 -1.089576 -0.062162 22 1 0 -2.466886 1.808048 -0.218435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526919 0.000000 3 C 2.106871 1.573416 0.000000 4 C 1.340772 2.105893 1.524536 0.000000 5 H 2.226942 1.112681 2.243777 2.850627 0.000000 6 H 2.873764 2.246305 1.111133 2.223731 2.417696 7 C 3.260413 2.637883 1.507708 2.589396 3.436389 8 C 2.556799 1.503182 2.661842 3.273155 2.137807 9 O 4.393419 3.563959 2.437684 3.688551 4.156549 10 O 2.988165 2.444950 3.685288 3.939015 3.033452 11 O 3.335686 3.142983 2.370095 2.763587 4.169289 12 O 3.695436 2.350417 3.003742 4.087483 2.733759 13 C 4.932773 3.715309 4.391537 5.398005 4.078170 14 H 5.092764 4.100457 4.620041 5.476772 4.696875 15 H 5.205632 4.049346 5.030390 5.900524 4.257528 16 H 5.692686 4.346364 4.807695 6.010542 4.576950 17 C 4.759028 4.485932 3.726311 4.189237 5.482735 18 H 5.000191 5.014071 4.365831 4.481468 6.083094 19 H 5.151681 4.618725 4.114428 4.798359 5.550927 20 H 5.389421 5.082242 4.042466 4.600537 6.000334 21 H 1.064801 2.339260 3.170001 2.245063 2.844823 22 H 2.241342 3.168373 2.338339 1.063898 3.864858 6 7 8 9 10 6 H 0.000000 7 C 2.135547 0.000000 8 C 3.455094 3.022660 0.000000 9 O 2.608276 1.208208 3.827374 0.000000 10 O 4.565044 3.993004 1.208134 4.859877 0.000000 11 O 3.284622 1.377937 3.194173 2.265620 3.809314 12 O 3.570248 2.897932 1.380401 3.273949 2.269143 13 C 4.989789 4.009025 2.419339 4.206354 2.703990 14 H 5.371970 3.998250 2.756051 4.250420 2.810421 15 H 5.626749 4.890312 2.666538 5.198991 2.600838 16 H 5.219752 4.290292 3.266374 4.178019 3.745012 17 C 4.514361 2.409999 4.240455 2.688509 4.718930 18 H 5.251855 3.254648 4.735583 3.719819 4.988828 19 H 4.889635 2.775898 4.052712 2.861481 4.473034 20 H 4.617755 2.627122 5.033008 2.519113 5.657409 21 H 3.900375 4.263208 3.048142 5.416388 3.089416 22 H 2.829099 3.116704 4.289423 4.128475 4.888554 11 12 13 14 15 11 O 0.000000 12 O 3.349068 0.000000 13 C 4.184277 1.455017 0.000000 14 H 3.831204 2.086070 1.093222 0.000000 15 H 5.025866 2.099597 1.094499 1.799581 0.000000 16 H 4.677043 2.005644 1.095982 1.814953 1.815357 17 C 1.454108 4.092459 4.526251 3.917628 5.468284 18 H 2.006008 4.821729 5.178025 4.437235 6.017855 19 H 2.080081 3.653754 3.776539 3.074842 4.747730 20 H 2.101542 4.744573 5.246351 4.733360 6.257847 21 H 4.153398 4.351004 5.443594 5.571150 5.536855 22 H 3.125095 5.061446 6.337976 6.323225 6.892297 16 17 18 19 20 16 H 0.000000 17 C 4.871166 0.000000 18 H 5.660684 1.094801 0.000000 19 H 4.047492 1.093138 1.813874 0.000000 20 H 5.409895 1.094916 1.815338 1.799955 0.000000 21 H 6.308458 5.511509 5.599869 5.876999 6.232550 22 H 6.926953 4.410105 4.564694 5.202489 4.677505 21 22 21 H 0.000000 22 H 2.908172 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.060116 2.427652 -0.468696 2 6 0 0.643398 1.405364 0.504028 3 6 0 -0.852399 1.063252 0.852150 4 6 0 -1.213030 2.156306 -0.147544 5 1 0 1.182999 1.854771 1.367118 6 1 0 -1.109626 1.307389 1.905168 7 6 0 -1.340624 -0.332256 0.556552 8 6 0 1.522526 0.359187 -0.122235 9 8 0 -1.653505 -1.183485 1.354851 10 8 0 2.199288 0.445287 -1.119314 11 8 0 -1.473142 -0.515882 -0.802650 12 8 0 1.521927 -0.768010 0.674593 13 6 0 2.339930 -1.889241 0.237801 14 1 0 1.907411 -2.313911 -0.671989 15 1 0 3.367506 -1.557479 0.059056 16 1 0 2.274553 -2.581165 1.085235 17 6 0 -1.937337 -1.822262 -1.241200 18 1 0 -2.168402 -1.657348 -2.298557 19 1 0 -1.127797 -2.544426 -1.106762 20 1 0 -2.822053 -2.121905 -0.669944 21 1 0 0.582841 3.078055 -1.130161 22 1 0 -2.179456 2.504725 -0.424135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1043980 0.9238086 0.6606591 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3971177860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002089 -0.000944 0.005477 Ang= 0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002410 0.001507 -0.006641 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205421032335 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9948 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 -0.001513575 -0.002037574 -0.001724889 2 6 0.001364033 -0.002737211 0.000807738 3 6 0.002953897 0.002495400 0.000465305 4 6 -0.002461829 0.001602734 0.000807357 5 1 0.000313205 -0.000298935 -0.000002622 6 1 0.000838771 0.000872531 -0.000521884 7 6 -0.000655409 0.003182352 0.000523330 8 6 0.000898553 -0.002940384 0.003820654 9 8 -0.002018982 -0.001814714 0.000080653 10 8 0.002628772 0.003426737 -0.001690391 11 8 0.001375005 0.000083595 -0.000548760 12 8 -0.001600122 -0.001813262 -0.000119714 13 6 -0.001159648 -0.000254970 -0.000718088 14 1 -0.000215816 0.000267701 0.000196383 15 1 -0.000119618 -0.000057890 -0.000332953 16 1 -0.000532318 0.000350236 -0.000586348 17 6 0.000603844 0.000105390 -0.000571607 18 1 -0.000246001 -0.000352926 -0.000433964 19 1 0.000257657 -0.000236154 0.000318562 20 1 -0.000056719 0.000222360 -0.000104115 21 1 -0.000283075 -0.000133035 -0.000049015 22 1 -0.000370626 0.000068022 0.000384367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820654 RMS 0.001361488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529613 RMS 0.001012836 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 0 1 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00232 0.00242 0.00309 0.01272 Eigenvalues --- 0.01291 0.01296 0.01302 0.01465 0.03261 Eigenvalues --- 0.03551 0.03613 0.03992 0.04670 0.06288 Eigenvalues --- 0.07005 0.07561 0.08506 0.10383 0.10487 Eigenvalues --- 0.10997 0.10998 0.12380 0.13913 0.15975 Eigenvalues --- 0.15997 0.16001 0.16008 0.16015 0.16082 Eigenvalues --- 0.16447 0.20091 0.20311 0.24121 0.24828 Eigenvalues --- 0.24981 0.25143 0.25474 0.25989 0.27439 Eigenvalues --- 0.28468 0.29330 0.32146 0.32534 0.33899 Eigenvalues --- 0.36680 0.36985 0.37208 0.37224 0.37230 Eigenvalues --- 0.37231 0.37236 0.38084 0.40284 0.40943 Eigenvalues --- 0.41030 0.47412 0.63062 0.81125 0.88436 RFO step: Lambda=-4.77405580D-04 EMin= 1.14464263D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.05644397 RMS(Int)= 0.00184705 Iteration 2 RMS(Cart)= 0.00278298 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00002324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88546 0.00204 0.00000 0.00338 0.00337 2.88883 R2 2.53369 0.00199 0.00000 0.00286 0.00288 2.53657 R3 2.01218 0.00028 0.00000 0.00055 0.00055 2.01274 R4 2.97333 0.00417 0.00000 0.01144 0.01142 2.98475 R5 2.10266 0.00026 0.00000 -0.00183 -0.00183 2.10083 R6 2.84060 0.00090 0.00000 0.00265 0.00265 2.84325 R7 2.88096 0.00264 0.00000 0.00408 0.00410 2.88505 R8 2.09974 0.00114 0.00000 0.00216 0.00216 2.10190 R9 2.84915 -0.00021 0.00000 -0.00074 -0.00074 2.84842 R10 2.01048 0.00027 0.00000 0.00058 0.00058 2.01106 R11 2.28318 -0.00269 0.00000 -0.00291 -0.00291 2.28028 R12 2.60392 -0.00224 0.00000 -0.00333 -0.00333 2.60059 R13 2.28304 -0.00453 0.00000 -0.00391 -0.00391 2.27913 R14 2.60858 -0.00418 0.00000 -0.00530 -0.00530 2.60328 R15 2.74787 -0.00068 0.00000 -0.00040 -0.00040 2.74746 R16 2.74958 -0.00221 0.00000 -0.00230 -0.00230 2.74728 R17 2.06589 0.00034 0.00000 0.00104 0.00104 2.06693 R18 2.06830 0.00008 0.00000 0.00068 0.00068 2.06898 R19 2.07111 -0.00031 0.00000 0.00005 0.00005 2.07116 R20 2.06887 0.00002 0.00000 0.00051 0.00051 2.06939 R21 2.06573 0.00045 0.00000 0.00116 0.00116 2.06689 R22 2.06909 0.00022 0.00000 0.00078 0.00078 2.06987 A1 1.64551 0.00028 0.00000 0.00143 0.00135 1.64686 A2 2.23593 0.00000 0.00000 -0.00031 -0.00028 2.23565 A3 2.40174 -0.00028 0.00000 -0.00113 -0.00110 2.40064 A4 1.49409 -0.00007 0.00000 -0.00079 -0.00087 1.49322 A5 1.99214 -0.00006 0.00000 0.00594 0.00596 1.99810 A6 2.00861 0.00011 0.00000 -0.00305 -0.00302 2.00559 A7 1.95760 -0.00007 0.00000 0.00138 0.00140 1.95900 A8 2.09076 0.00038 0.00000 -0.00160 -0.00159 2.08916 A9 1.89721 -0.00024 0.00000 -0.00117 -0.00119 1.89602 A10 1.49463 -0.00055 0.00000 -0.00160 -0.00166 1.49296 A11 1.96274 0.00045 0.00000 0.00028 0.00029 1.96303 A12 2.05524 0.00077 0.00000 0.00581 0.00584 2.06108 A13 1.99231 0.00051 0.00000 0.00005 0.00006 1.99237 A14 2.04705 -0.00021 0.00000 0.00020 0.00023 2.04729 A15 1.89042 -0.00076 0.00000 -0.00379 -0.00381 1.88661 A16 1.64842 0.00037 0.00000 0.00182 0.00170 1.65012 A17 2.39501 -0.00037 0.00000 -0.00174 -0.00178 2.39323 A18 2.23974 0.00000 0.00000 -0.00014 -0.00018 2.23957 A19 2.22235 -0.00003 0.00000 0.00031 0.00027 2.22262 A20 1.92610 0.00058 0.00000 0.00182 0.00177 1.92788 A21 2.13288 -0.00051 0.00000 -0.00113 -0.00117 2.13171 A22 2.24191 0.00130 0.00000 0.00455 0.00455 2.24645 A23 1.90452 -0.00032 0.00000 -0.00225 -0.00226 1.90227 A24 2.13511 -0.00099 0.00000 -0.00260 -0.00261 2.13251 A25 2.03523 -0.00059 0.00000 0.00033 0.00033 2.03556 A26 2.04397 -0.00198 0.00000 -0.00283 -0.00283 2.04114 A27 1.90365 0.00002 0.00000 0.00054 0.00054 1.90420 A28 1.92119 -0.00027 0.00000 -0.00025 -0.00025 1.92093 A29 1.79348 -0.00124 0.00000 -0.00478 -0.00478 1.78870 A30 1.93187 0.00044 0.00000 0.00172 0.00172 1.93360 A31 1.95480 0.00035 0.00000 0.00054 0.00054 1.95534 A32 1.95373 0.00056 0.00000 0.00175 0.00174 1.95548 A33 1.79602 -0.00106 0.00000 -0.00471 -0.00471 1.79131 A34 1.89654 0.00032 0.00000 0.00149 0.00149 1.89803 A35 1.92459 0.00005 0.00000 0.00061 0.00061 1.92520 A36 1.95475 0.00015 0.00000 0.00041 0.00041 1.95517 A37 1.95474 0.00027 0.00000 0.00052 0.00052 1.95526 A38 1.93204 0.00020 0.00000 0.00134 0.00134 1.93337 D1 0.02369 -0.00049 0.00000 -0.01891 -0.01890 0.00479 D2 -1.93708 -0.00038 0.00000 -0.02067 -0.02066 -1.95774 D3 2.13459 -0.00008 0.00000 -0.02168 -0.02168 2.11290 D4 -3.11519 -0.00021 0.00000 -0.01364 -0.01362 -3.12881 D5 1.20724 -0.00009 0.00000 -0.01540 -0.01538 1.19185 D6 -1.00429 0.00021 0.00000 -0.01641 -0.01640 -1.02069 D7 -0.02445 0.00050 0.00000 0.01945 0.01950 -0.00495 D8 3.12072 0.00013 0.00000 0.04055 0.04055 -3.12191 D9 3.11397 0.00016 0.00000 0.01330 0.01334 3.12732 D10 -0.02404 -0.00021 0.00000 0.03440 0.03440 0.01035 D11 -0.02083 0.00044 0.00000 0.01663 0.01663 -0.00421 D12 -2.01678 0.00007 0.00000 0.01722 0.01723 -1.99956 D13 2.04995 0.00004 0.00000 0.01714 0.01713 2.06708 D14 1.97419 0.00034 0.00000 0.02289 0.02287 1.99706 D15 -0.02176 -0.00003 0.00000 0.02347 0.02347 0.00171 D16 -2.23822 -0.00006 0.00000 0.02339 0.02338 -2.21484 D17 -2.05388 0.00028 0.00000 0.02100 0.02099 -2.03289 D18 2.23335 -0.00009 0.00000 0.02158 0.02159 2.25495 D19 0.01690 -0.00012 0.00000 0.02150 0.02150 0.03840 D20 0.49796 -0.00021 0.00000 -0.09156 -0.09152 0.40644 D21 -2.70486 -0.00034 0.00000 -0.09728 -0.09725 -2.80212 D22 2.24009 -0.00001 0.00000 -0.09552 -0.09554 2.14455 D23 -0.96273 -0.00014 0.00000 -0.10124 -0.10127 -1.06400 D24 -1.76114 -0.00001 0.00000 -0.09619 -0.09619 -1.85732 D25 1.31923 -0.00014 0.00000 -0.10192 -0.10192 1.21731 D26 0.02373 -0.00050 0.00000 -0.01894 -0.01894 0.00479 D27 -3.12096 -0.00018 0.00000 -0.03721 -0.03720 3.12503 D28 1.99041 -0.00020 0.00000 -0.01936 -0.01936 1.97105 D29 -1.15428 0.00012 0.00000 -0.03762 -0.03763 -1.19190 D30 -2.05479 -0.00103 0.00000 -0.02475 -0.02474 -2.07953 D31 1.08370 -0.00071 0.00000 -0.04301 -0.04300 1.04070 D32 1.95408 0.00021 0.00000 0.05088 0.05090 2.00498 D33 -1.25223 0.00085 0.00000 0.06843 0.06845 -1.18378 D34 -2.58268 -0.00017 0.00000 0.05253 0.05251 -2.53017 D35 0.49420 0.00048 0.00000 0.07008 0.07006 0.56426 D36 -0.29681 -0.00036 0.00000 0.04912 0.04912 -0.24769 D37 2.78007 0.00028 0.00000 0.06666 0.06667 2.84674 D38 3.14071 -0.00037 0.00000 -0.00718 -0.00718 3.13353 D39 -0.06170 0.00025 0.00000 0.00936 0.00936 -0.05234 D40 -3.12536 -0.00009 0.00000 -0.00329 -0.00330 -3.12865 D41 -0.04051 -0.00012 0.00000 -0.00829 -0.00828 -0.04879 D42 2.93442 0.00001 0.00000 0.00314 0.00314 2.93757 D43 -1.27387 -0.00022 0.00000 0.00187 0.00187 -1.27200 D44 0.84663 0.00026 0.00000 0.00485 0.00485 0.85149 D45 -1.19096 -0.00017 0.00000 0.00183 0.00183 -1.18913 D46 0.93177 0.00021 0.00000 0.00415 0.00415 0.93592 D47 3.01539 0.00006 0.00000 0.00345 0.00345 3.01885 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.196399 0.001800 NO RMS Displacement 0.056917 0.001200 NO Predicted change in Energy=-2.612850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596031 -0.264303 -0.064457 2 6 0 -0.078179 -0.252008 0.116928 3 6 0 -0.207682 1.321189 0.062327 4 6 0 -1.703314 1.072665 -0.116979 5 1 0 0.492326 -0.657513 -0.746779 6 1 0 0.291351 1.758149 -0.830529 7 6 0 0.221735 2.111112 1.272134 8 6 0 0.415334 -0.916204 1.373534 9 8 0 1.137907 2.892666 1.348664 10 8 0 -0.127665 -1.758289 2.044829 11 8 0 -0.628506 1.874143 2.327969 12 8 0 1.691672 -0.473407 1.643107 13 6 0 2.344693 -1.022543 2.820200 14 1 0 1.833708 -0.657887 3.715891 15 1 0 2.329139 -2.116634 2.782269 16 1 0 3.361543 -0.622478 2.735348 17 6 0 -0.330340 2.564372 3.572352 18 1 0 -1.235929 2.393623 4.163907 19 1 0 0.550327 2.102827 4.028089 20 1 0 -0.157282 3.629455 3.384218 21 1 0 -2.245508 -1.107208 -0.110456 22 1 0 -2.483860 1.789053 -0.217345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528701 0.000000 3 C 2.111249 1.579462 0.000000 4 C 1.342293 2.109629 1.526705 0.000000 5 H 2.231908 1.111711 2.249428 2.865484 0.000000 6 H 2.870434 2.252767 1.112278 2.226596 2.425454 7 C 3.276178 2.647411 1.507319 2.591104 3.437224 8 C 2.557026 1.504583 2.667084 3.265869 2.137423 9 O 4.408830 3.589570 2.436147 3.678729 4.172700 10 O 2.972740 2.447067 3.663318 3.894918 3.064176 11 O 3.351530 3.116421 2.369807 2.788431 4.137587 12 O 3.710591 2.347469 3.054011 4.124823 2.680276 13 C 4.942214 3.711026 4.428720 5.422479 4.035821 14 H 5.119477 4.095434 4.629529 5.495109 4.659906 15 H 5.190562 4.046733 5.064797 5.902367 4.237581 16 H 5.704799 4.338785 4.864386 6.054920 4.512077 17 C 4.778049 4.464922 3.725697 4.209680 5.450891 18 H 5.007325 4.971698 4.362380 4.504371 6.034164 19 H 5.192214 4.608411 4.112518 4.829256 5.515633 20 H 5.396731 5.074170 4.045441 4.602800 5.988758 21 H 1.065094 2.341022 3.174854 2.246300 2.846554 22 H 2.242294 3.172533 2.340534 1.064207 3.888916 6 7 8 9 10 6 H 0.000000 7 C 2.133218 0.000000 8 C 3.467770 3.035195 0.000000 9 O 2.598590 1.206671 3.876883 0.000000 10 O 4.561644 3.961238 1.206065 4.870083 0.000000 11 O 3.291763 1.376173 3.128352 2.262000 3.677714 12 O 3.613809 2.996344 1.377598 3.424004 2.263248 13 C 5.027553 4.089408 2.413830 4.353230 2.693525 14 H 5.374572 4.029611 2.750482 4.323694 2.801842 15 H 5.676163 4.959385 2.662370 5.344843 2.590003 16 H 5.273419 4.412699 3.258981 4.384483 3.733826 17 C 4.519055 2.408575 4.183926 2.684830 4.589096 18 H 5.261255 3.250684 4.633337 3.716145 4.791359 19 H 4.877709 2.775488 4.022367 2.854543 4.393315 20 H 4.633266 2.628673 5.003375 2.522668 5.551813 21 H 3.894153 4.284440 3.052669 5.438338 3.091022 22 H 2.842314 3.105240 4.272545 4.097261 4.822108 11 12 13 14 15 11 O 0.000000 12 O 3.370943 0.000000 13 C 4.180072 1.453800 0.000000 14 H 3.794733 2.085819 1.093775 0.000000 15 H 4.988021 2.098630 1.094859 1.801401 0.000000 16 H 4.724359 2.000920 1.096009 1.815763 1.816745 17 C 1.453894 4.127786 4.537344 3.884154 5.441403 18 H 2.002371 4.810940 5.128021 4.351448 5.912787 19 H 2.081430 3.691584 3.800880 3.060404 4.745534 20 H 2.102102 4.825306 5.312164 4.738707 6.289846 21 H 4.177208 4.356383 5.446637 5.610956 5.505833 22 H 3.150905 5.100497 6.359770 6.332397 6.886002 16 17 18 19 20 16 H 0.000000 17 C 4.948392 0.000000 18 H 5.681056 1.095072 0.000000 19 H 4.123276 1.093752 1.814860 0.000000 20 H 5.557166 1.095329 1.816225 1.801630 0.000000 21 H 6.306551 5.541790 5.616516 5.937051 6.245752 22 H 6.978726 4.427253 4.595455 5.227663 4.665973 21 22 21 H 0.000000 22 H 2.908017 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.025194 2.437484 -0.465894 2 6 0 0.577415 1.422157 0.505136 3 6 0 -0.917821 1.035990 0.836566 4 6 0 -1.295341 2.112308 -0.178248 5 1 0 1.099022 1.872419 1.377541 6 1 0 -1.197757 1.280610 1.884878 7 6 0 -1.367289 -0.373675 0.548756 8 6 0 1.487774 0.404243 -0.126424 9 8 0 -1.714731 -1.208704 1.347545 10 8 0 2.102018 0.480891 -1.161519 11 8 0 -1.394754 -0.602254 -0.808024 12 8 0 1.608862 -0.675550 0.720430 13 6 0 2.469970 -1.762302 0.283394 14 1 0 2.011950 -2.257903 -0.577384 15 1 0 3.461684 -1.375755 0.026878 16 1 0 2.497394 -2.412254 1.165463 17 6 0 -1.801758 -1.930466 -1.236986 18 1 0 -1.951570 -1.798995 -2.313765 19 1 0 -0.993124 -2.633718 -1.018259 20 1 0 -2.724296 -2.228485 -0.727227 21 1 0 0.486129 3.115384 -1.108876 22 1 0 -2.267128 2.409203 -0.494507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1022483 0.9166891 0.6600725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0484191696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.007158 0.005047 -0.022294 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205698317329 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9948 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 -0.000123435 0.000406943 -0.000902503 2 6 0.000129563 -0.000153138 -0.000228231 3 6 0.001453984 -0.000110472 0.000821053 4 6 -0.000813362 -0.000401113 0.001361733 5 1 0.000126695 -0.000000290 -0.000340041 6 1 0.000334737 0.000079372 -0.000276824 7 6 -0.001679010 -0.000032756 0.000375814 8 6 -0.000308488 -0.000793503 0.001110858 9 8 0.000388244 0.000116479 -0.000182340 10 8 0.000579467 0.000601324 -0.000075552 11 8 0.000501303 0.000117053 -0.000079747 12 8 0.000075865 0.000077088 -0.000253865 13 6 -0.000310682 -0.000078997 -0.000240817 14 1 -0.000050743 0.000079045 0.000015349 15 1 -0.000084331 0.000093305 -0.000150604 16 1 -0.000264782 0.000097209 -0.000134780 17 6 0.000315044 0.000184221 -0.000236220 18 1 -0.000127169 -0.000193730 -0.000111490 19 1 0.000030330 -0.000045996 0.000064194 20 1 -0.000050962 -0.000075763 -0.000056180 21 1 -0.000111381 0.000115139 0.000059848 22 1 -0.000010887 -0.000081422 -0.000539658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679010 RMS 0.000460021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150704 RMS 0.000298231 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 13 DE= -2.77D-04 DEPred=-2.61D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 8.4853D-01 9.2269D-01 Trust test= 1.06D+00 RLast= 3.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00232 0.00263 0.00346 0.01203 Eigenvalues --- 0.01293 0.01294 0.01299 0.01461 0.03237 Eigenvalues --- 0.03562 0.03609 0.03856 0.04541 0.06290 Eigenvalues --- 0.06867 0.07580 0.08781 0.10375 0.10470 Eigenvalues --- 0.11015 0.11022 0.12365 0.13858 0.15944 Eigenvalues --- 0.15993 0.15997 0.16006 0.16014 0.16061 Eigenvalues --- 0.16324 0.19810 0.20232 0.24158 0.24643 Eigenvalues --- 0.24997 0.25133 0.25445 0.25895 0.27524 Eigenvalues --- 0.28445 0.28675 0.32152 0.32428 0.33890 Eigenvalues --- 0.36731 0.37000 0.37205 0.37221 0.37230 Eigenvalues --- 0.37231 0.37231 0.37978 0.40389 0.40949 Eigenvalues --- 0.41071 0.45020 0.64837 0.80792 0.87274 RFO step: Lambda=-1.50752319D-04 EMin= 1.08167375D-03 Quartic linear search produced a step of 0.19659. Iteration 1 RMS(Cart)= 0.03850778 RMS(Int)= 0.00099156 Iteration 2 RMS(Cart)= 0.00115094 RMS(Int)= 0.00019213 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00019213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88883 0.00031 0.00066 0.00222 0.00269 2.89152 R2 2.53657 -0.00043 0.00057 -0.00006 0.00070 2.53727 R3 2.01274 -0.00003 0.00011 0.00050 0.00060 2.01334 R4 2.98475 -0.00008 0.00225 0.00138 0.00343 2.98818 R5 2.10083 0.00033 -0.00036 0.00085 0.00049 2.10132 R6 2.84325 0.00007 0.00052 0.00102 0.00154 2.84479 R7 2.88505 0.00074 0.00081 0.00440 0.00543 2.89049 R8 2.10190 0.00040 0.00043 0.00200 0.00243 2.10433 R9 2.84842 -0.00032 -0.00014 -0.00155 -0.00170 2.84672 R10 2.01106 0.00000 0.00011 0.00057 0.00068 2.01174 R11 2.28028 0.00036 -0.00057 0.00071 0.00014 2.28042 R12 2.60059 -0.00073 -0.00066 -0.00281 -0.00346 2.59713 R13 2.27913 -0.00072 -0.00077 -0.00099 -0.00176 2.27738 R14 2.60328 -0.00065 -0.00104 -0.00239 -0.00343 2.59985 R15 2.74746 -0.00032 -0.00008 -0.00110 -0.00118 2.74628 R16 2.74728 -0.00080 -0.00045 -0.00267 -0.00312 2.74416 R17 2.06693 0.00006 0.00021 0.00045 0.00066 2.06759 R18 2.06898 -0.00009 0.00013 -0.00006 0.00007 2.06906 R19 2.07116 -0.00020 0.00001 -0.00019 -0.00018 2.07098 R20 2.06939 0.00008 0.00010 0.00072 0.00082 2.07020 R21 2.06689 0.00007 0.00023 0.00055 0.00077 2.06767 R22 2.06987 -0.00007 0.00015 -0.00008 0.00007 2.06994 A1 1.64686 0.00004 0.00027 -0.00026 0.00022 1.64708 A2 2.23565 0.00013 -0.00005 0.00040 0.00020 2.23585 A3 2.40064 -0.00018 -0.00022 -0.00003 -0.00039 2.40024 A4 1.49322 0.00010 -0.00017 0.00094 0.00068 1.49389 A5 1.99810 -0.00010 0.00117 0.00061 0.00180 1.99990 A6 2.00559 0.00019 -0.00059 0.00335 0.00278 2.00838 A7 1.95900 0.00001 0.00028 -0.00140 -0.00111 1.95790 A8 2.08916 -0.00049 -0.00031 -0.00725 -0.00753 2.08164 A9 1.89602 0.00024 -0.00023 0.00310 0.00281 1.89884 A10 1.49296 -0.00019 -0.00033 -0.00124 -0.00140 1.49156 A11 1.96303 -0.00005 0.00006 -0.00317 -0.00315 1.95989 A12 2.06108 0.00033 0.00115 0.00564 0.00672 2.06780 A13 1.99237 0.00007 0.00001 0.00022 0.00018 1.99255 A14 2.04729 -0.00002 0.00005 -0.00099 -0.00101 2.04628 A15 1.88661 -0.00012 -0.00075 -0.00054 -0.00124 1.88538 A16 1.65012 0.00005 0.00033 0.00060 0.00051 1.65064 A17 2.39323 -0.00012 -0.00035 0.00059 -0.00106 2.39217 A18 2.23957 0.00007 -0.00004 0.00067 -0.00068 2.23889 A19 2.22262 -0.00052 0.00005 -0.00128 -0.00124 2.22138 A20 1.92788 0.00049 0.00035 0.00044 0.00078 1.92866 A21 2.13171 0.00004 -0.00023 0.00088 0.00064 2.13235 A22 2.24645 0.00104 0.00089 0.00782 0.00870 2.25516 A23 1.90227 -0.00115 -0.00044 -0.00899 -0.00945 1.89282 A24 2.13251 0.00012 -0.00051 0.00166 0.00114 2.13365 A25 2.03556 -0.00017 0.00006 0.00021 0.00028 2.03584 A26 2.04114 -0.00080 -0.00056 -0.00350 -0.00406 2.03708 A27 1.90420 -0.00001 0.00011 -0.00031 -0.00020 1.90399 A28 1.92093 -0.00019 -0.00005 -0.00166 -0.00171 1.91922 A29 1.78870 -0.00032 -0.00094 -0.00378 -0.00472 1.78398 A30 1.93360 0.00016 0.00034 0.00173 0.00207 1.93566 A31 1.95534 0.00009 0.00011 0.00104 0.00114 1.95648 A32 1.95548 0.00022 0.00034 0.00243 0.00277 1.95824 A33 1.79131 -0.00039 -0.00093 -0.00462 -0.00554 1.78577 A34 1.89803 0.00010 0.00029 0.00089 0.00118 1.89921 A35 1.92520 -0.00004 0.00012 -0.00057 -0.00045 1.92475 A36 1.95517 0.00005 0.00008 0.00071 0.00079 1.95596 A37 1.95526 0.00015 0.00010 0.00161 0.00171 1.95697 A38 1.93337 0.00010 0.00026 0.00150 0.00176 1.93513 D1 0.00479 -0.00006 -0.00372 -0.00490 -0.00863 -0.00385 D2 -1.95774 -0.00010 -0.00406 -0.00386 -0.00791 -1.96565 D3 2.11290 -0.00052 -0.00426 -0.01192 -0.01620 2.09671 D4 -3.12881 0.00005 -0.00268 -0.01761 -0.02028 3.13409 D5 1.19185 0.00001 -0.00302 -0.01656 -0.01956 1.17229 D6 -1.02069 -0.00042 -0.00322 -0.02463 -0.02785 -1.04854 D7 -0.00495 0.00006 0.00383 0.00508 0.00893 0.00398 D8 -3.12191 -0.00023 0.00797 -0.08242 -0.07440 3.08688 D9 3.12732 -0.00006 0.00262 0.01989 0.02251 -3.13336 D10 0.01035 -0.00035 0.00676 -0.06760 -0.06081 -0.05046 D11 -0.00421 0.00005 0.00327 0.00432 0.00758 0.00338 D12 -1.99956 0.00006 0.00339 0.00492 0.00829 -1.99127 D13 2.06708 -0.00001 0.00337 0.00362 0.00699 2.07408 D14 1.99706 -0.00002 0.00450 0.00523 0.00971 2.00676 D15 0.00171 -0.00001 0.00461 0.00583 0.01041 0.01212 D16 -2.21484 -0.00008 0.00460 0.00453 0.00912 -2.20572 D17 -2.03289 -0.00014 0.00413 0.00126 0.00539 -2.02750 D18 2.25495 -0.00013 0.00424 0.00186 0.00610 2.26104 D19 0.03840 -0.00020 0.00423 0.00056 0.00480 0.04320 D20 0.40644 0.00001 -0.01799 -0.05060 -0.06855 0.33789 D21 -2.80212 0.00013 -0.01912 -0.04244 -0.06150 -2.86362 D22 2.14455 -0.00001 -0.01878 -0.05131 -0.07014 2.07442 D23 -1.06400 0.00010 -0.01991 -0.04315 -0.06309 -1.12709 D24 -1.85732 -0.00022 -0.01891 -0.05694 -0.07586 -1.93318 D25 1.21731 -0.00010 -0.02004 -0.04878 -0.06882 1.14849 D26 0.00479 -0.00006 -0.00372 -0.00491 -0.00864 -0.00385 D27 3.12503 0.00019 -0.00731 0.07096 0.06364 -3.09452 D28 1.97105 -0.00019 -0.00381 -0.00894 -0.01272 1.95833 D29 -1.19190 0.00006 -0.00740 0.06693 0.05956 -1.13234 D30 -2.07953 -0.00032 -0.00486 -0.01048 -0.01535 -2.09489 D31 1.04070 -0.00007 -0.00845 0.06540 0.05693 1.09763 D32 2.00498 0.00002 0.01001 0.02672 0.03667 2.04165 D33 -1.18378 0.00028 0.01346 0.02792 0.04131 -1.14246 D34 -2.53017 -0.00003 0.01032 0.02799 0.03838 -2.49179 D35 0.56426 0.00022 0.01377 0.02919 0.04303 0.60729 D36 -0.24769 -0.00007 0.00966 0.02691 0.03657 -0.21112 D37 2.84674 0.00018 0.01311 0.02811 0.04121 2.88795 D38 3.13353 -0.00010 -0.00141 -0.00460 -0.00601 3.12752 D39 -0.05234 0.00011 0.00184 -0.00354 -0.00170 -0.05404 D40 -3.12865 -0.00012 -0.00065 -0.01186 -0.01250 -3.14115 D41 -0.04879 0.00003 -0.00163 -0.00402 -0.00566 -0.05445 D42 2.93757 0.00005 0.00062 0.00478 0.00540 2.94297 D43 -1.27200 -0.00005 0.00037 0.00364 0.00400 -1.26799 D44 0.85149 0.00011 0.00095 0.00572 0.00667 0.85816 D45 -1.18913 -0.00001 0.00036 0.00324 0.00361 -1.18552 D46 0.93592 0.00006 0.00082 0.00414 0.00495 0.94087 D47 3.01885 0.00005 0.00068 0.00414 0.00482 3.02367 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.130311 0.001800 NO RMS Displacement 0.038490 0.001200 NO Predicted change in Energy=-8.648902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592739 -0.267053 -0.075666 2 6 0 -0.076215 -0.249381 0.127131 3 6 0 -0.209157 1.325169 0.067445 4 6 0 -1.705482 1.070096 -0.121137 5 1 0 0.509531 -0.653876 -0.727131 6 1 0 0.295584 1.758159 -0.825739 7 6 0 0.207122 2.127325 1.272666 8 6 0 0.405242 -0.899764 1.396550 9 8 0 1.097266 2.939472 1.338199 10 8 0 -0.160352 -1.689332 2.110019 11 8 0 -0.616607 1.856705 2.338990 12 8 0 1.703432 -0.504554 1.623028 13 6 0 2.348605 -1.032554 2.812019 14 1 0 1.867505 -0.608443 3.698462 15 1 0 2.284536 -2.125559 2.817964 16 1 0 3.379028 -0.678817 2.693152 17 6 0 -0.321801 2.548853 3.582379 18 1 0 -1.211909 2.336623 4.184704 19 1 0 0.583362 2.117524 4.020356 20 1 0 -0.193863 3.621136 3.398893 21 1 0 -2.236866 -1.112796 -0.145858 22 1 0 -2.480782 1.781849 -0.281207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530126 0.000000 3 C 2.114226 1.581279 0.000000 4 C 1.342664 2.111201 1.529580 0.000000 5 H 2.234632 1.111971 2.250440 2.871514 0.000000 6 H 2.868773 2.253089 1.113563 2.230283 2.423511 7 C 3.284897 2.653537 1.506420 2.592002 3.438854 8 C 2.561186 1.505398 2.663519 3.261730 2.140411 9 O 4.417798 3.607287 2.434652 3.671460 4.186068 10 O 2.975203 2.452016 3.641662 3.870391 3.093596 11 O 3.360617 3.101603 2.368220 2.802968 4.119746 12 O 3.715739 2.338795 3.070134 4.140330 2.640255 13 C 4.945596 3.701585 4.430992 5.427722 4.006392 14 H 5.131655 4.081835 4.608217 5.493002 4.629475 15 H 5.182702 4.041505 5.068666 5.896674 4.228971 16 H 5.705644 4.325226 4.877024 6.068868 4.464636 17 C 4.788100 4.452994 3.723554 4.221057 5.433274 18 H 5.007486 4.943795 4.356647 4.515304 6.002713 19 H 5.215268 4.603746 4.108700 4.846429 5.497703 20 H 5.398836 5.069435 4.046016 4.602544 5.982856 21 H 1.065414 2.342738 3.178172 2.246775 2.844501 22 H 2.242513 3.174048 2.343159 1.064568 3.882470 6 7 8 9 10 6 H 0.000000 7 C 2.132467 0.000000 8 C 3.466287 3.036094 0.000000 9 O 2.592455 1.206745 3.901543 0.000000 10 O 4.551016 3.924674 1.205136 4.858305 0.000000 11 O 3.295044 1.374341 3.087150 2.260825 3.582593 12 O 3.619166 3.047701 1.375783 3.508544 2.261537 13 C 5.023570 4.115870 2.407871 4.417577 2.686825 14 H 5.342297 4.015692 2.742605 4.330336 2.793506 15 H 5.684695 4.979017 2.656075 5.408683 2.582432 16 H 5.275326 4.466900 3.251676 4.487132 3.726714 17 C 4.520826 2.406703 4.147216 2.683780 4.489556 18 H 5.264190 3.246139 4.567623 3.714607 4.649559 19 H 4.867915 2.773347 4.002513 2.851957 4.323731 20 H 4.643034 2.629278 4.980647 2.525498 5.464740 21 H 3.888177 4.299264 3.066780 5.453415 3.119821 22 H 2.829361 3.123893 4.281945 4.094507 4.811596 11 12 13 14 15 11 O 0.000000 12 O 3.386847 0.000000 13 C 4.167020 1.452147 0.000000 14 H 3.754456 2.084500 1.094124 0.000000 15 H 4.950199 2.095998 1.094897 1.803006 0.000000 16 H 4.745462 1.995784 1.095916 1.816674 1.818393 17 C 1.453270 4.154987 4.533320 3.843833 5.406241 18 H 1.997840 4.809749 5.090468 4.288663 5.831309 19 H 2.082053 3.725189 3.807774 3.030434 4.726889 20 H 2.101267 4.875936 5.335297 4.714692 6.285256 21 H 4.197338 4.361750 5.457290 5.646152 5.500273 22 H 3.216549 5.134335 6.388418 6.360728 6.897895 16 17 18 19 20 16 H 0.000000 17 C 4.990462 0.000000 18 H 5.691600 1.095504 0.000000 19 H 4.170940 1.094161 1.816043 0.000000 20 H 5.635000 1.095366 1.817661 1.803094 0.000000 21 H 6.307660 5.565509 5.630523 5.978795 6.256935 22 H 7.017055 4.491859 4.675701 5.291985 4.707028 21 22 21 H 0.000000 22 H 2.908055 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.082265 2.443265 -0.469282 2 6 0 0.541430 1.434721 0.497739 3 6 0 -0.946964 1.014569 0.827280 4 6 0 -1.345614 2.082440 -0.192693 5 1 0 1.053061 1.889450 1.374058 6 1 0 -1.231970 1.257001 1.876099 7 6 0 -1.372703 -0.402448 0.544243 8 6 0 1.466355 0.430600 -0.136672 9 8 0 -1.739490 -1.228866 1.343451 10 8 0 2.030210 0.479996 -1.200618 11 8 0 -1.345829 -0.652403 -0.806909 12 8 0 1.661414 -0.602883 0.750257 13 6 0 2.533212 -1.680009 0.316089 14 1 0 2.049932 -2.224350 -0.500759 15 1 0 3.498857 -1.274001 -0.002482 16 1 0 2.618993 -2.288839 1.223281 17 6 0 -1.717095 -1.992453 -1.229312 18 1 0 -1.821057 -1.875317 -2.313563 19 1 0 -0.909418 -2.681988 -0.965895 20 1 0 -2.657407 -2.293248 -0.754800 21 1 0 0.414645 3.146893 -1.096255 22 1 0 -2.324223 2.393538 -0.473487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1006082 0.9156341 0.6618439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0489079342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.005112 0.001566 -0.013387 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205649749615 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9948 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 0.001065641 0.001065603 -0.000541053 2 6 -0.001028417 0.000436193 -0.000011119 3 6 -0.000359022 -0.001148319 0.000678432 4 6 0.001349412 -0.000849362 -0.003428787 5 1 -0.000269249 0.000073494 -0.000111361 6 1 -0.000200660 -0.000176606 0.000122724 7 6 -0.001270990 -0.000623391 -0.000087034 8 6 -0.001951625 0.000469907 -0.000502266 9 8 0.000763890 0.000401192 -0.000196496 10 8 -0.000089661 -0.000374717 0.000196566 11 8 0.000221220 -0.000193708 0.000164418 12 8 0.001032774 0.000643876 -0.000192050 13 6 0.000653477 0.000030806 0.000187599 14 1 0.000130763 -0.000120085 0.000021317 15 1 0.000107852 0.000059711 0.000148698 16 1 0.000105722 -0.000164465 0.000399821 17 6 -0.000037044 0.000146191 0.000184554 18 1 0.000058765 0.000070756 0.000261755 19 1 -0.000168132 0.000120409 -0.000045413 20 1 -0.000010793 -0.000127802 0.000088814 21 1 -0.000015739 0.000362385 0.000750619 22 1 -0.000088184 -0.000102068 0.001910263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428787 RMS 0.000721808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138359 RMS 0.000436053 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= 4.86D-05 DEPred=-8.65D-05 R=-5.62D-01 Trust test=-5.62D-01 RLast= 2.49D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00080 0.00228 0.00304 0.00737 0.01257 Eigenvalues --- 0.01291 0.01295 0.01338 0.01462 0.02995 Eigenvalues --- 0.03264 0.03620 0.03819 0.04530 0.06282 Eigenvalues --- 0.06615 0.07546 0.08683 0.10375 0.10478 Eigenvalues --- 0.11040 0.11048 0.12569 0.13931 0.15834 Eigenvalues --- 0.15955 0.15996 0.16007 0.16014 0.16072 Eigenvalues --- 0.16326 0.19437 0.20192 0.23227 0.24576 Eigenvalues --- 0.24991 0.25133 0.25542 0.25917 0.27550 Eigenvalues --- 0.28468 0.28897 0.32108 0.32403 0.33953 Eigenvalues --- 0.36772 0.36982 0.37194 0.37216 0.37230 Eigenvalues --- 0.37231 0.37232 0.38213 0.40410 0.40906 Eigenvalues --- 0.41040 0.46587 0.67088 0.80315 0.86139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.88394195D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38710 0.61290 Iteration 1 RMS(Cart)= 0.03279084 RMS(Int)= 0.00065243 Iteration 2 RMS(Cart)= 0.00095831 RMS(Int)= 0.00011571 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89152 -0.00107 -0.00165 0.00179 0.00020 2.89172 R2 2.53727 -0.00115 -0.00043 -0.00129 -0.00159 2.53568 R3 2.01334 -0.00033 -0.00037 -0.00003 -0.00040 2.01294 R4 2.98818 -0.00134 -0.00210 0.00445 0.00221 2.99039 R5 2.10132 -0.00008 -0.00030 0.00000 -0.00031 2.10101 R6 2.84479 -0.00002 -0.00094 0.00315 0.00221 2.84700 R7 2.89049 -0.00107 -0.00333 0.00403 0.00065 2.89114 R8 2.10433 -0.00026 -0.00149 0.00272 0.00123 2.10556 R9 2.84672 0.00006 0.00104 -0.00145 -0.00041 2.84631 R10 2.01174 -0.00029 -0.00042 0.00017 -0.00024 2.01150 R11 2.28042 0.00082 -0.00009 0.00025 0.00016 2.28058 R12 2.59713 0.00047 0.00212 -0.00357 -0.00145 2.59568 R13 2.27738 0.00040 0.00108 -0.00262 -0.00154 2.27583 R14 2.59985 0.00214 0.00210 -0.00226 -0.00016 2.59970 R15 2.74628 0.00049 0.00072 -0.00094 -0.00021 2.74607 R16 2.74416 0.00113 0.00191 -0.00287 -0.00095 2.74321 R17 2.06759 -0.00009 -0.00040 0.00053 0.00013 2.06772 R18 2.06906 -0.00007 -0.00004 -0.00024 -0.00028 2.06878 R19 2.07098 0.00000 0.00011 -0.00074 -0.00063 2.07035 R20 2.07020 0.00008 -0.00050 0.00073 0.00023 2.07043 R21 2.06767 -0.00020 -0.00047 0.00048 0.00001 2.06767 R22 2.06994 -0.00014 -0.00004 -0.00029 -0.00033 2.06961 A1 1.64708 0.00004 -0.00014 0.00108 0.00082 1.64790 A2 2.23585 0.00012 -0.00012 0.00172 0.00089 2.23675 A3 2.40024 -0.00017 0.00024 -0.00262 -0.00307 2.39718 A4 1.49389 -0.00004 -0.00041 -0.00032 -0.00064 1.49325 A5 1.99990 -0.00009 -0.00111 0.00300 0.00188 2.00178 A6 2.00838 0.00021 -0.00171 0.00428 0.00253 2.01091 A7 1.95790 0.00025 0.00068 0.00043 0.00111 1.95901 A8 2.08164 -0.00060 0.00461 -0.01035 -0.00580 2.07584 A9 1.89884 0.00020 -0.00172 0.00245 0.00075 1.89958 A10 1.49156 0.00004 0.00086 -0.00152 -0.00064 1.49092 A11 1.95989 0.00015 0.00193 -0.00337 -0.00143 1.95846 A12 2.06780 -0.00026 -0.00412 0.01131 0.00718 2.07498 A13 1.99255 -0.00021 -0.00011 -0.00014 -0.00025 1.99230 A14 2.04628 0.00015 0.00062 -0.00368 -0.00307 2.04320 A15 1.88538 0.00010 0.00076 -0.00218 -0.00144 1.88394 A16 1.65064 -0.00005 -0.00031 0.00074 0.00048 1.65111 A17 2.39217 0.00005 0.00065 -0.00115 -0.00087 2.39131 A18 2.23889 0.00005 0.00042 0.00170 0.00174 2.24063 A19 2.22138 -0.00071 0.00076 -0.00472 -0.00407 2.21732 A20 1.92866 0.00076 -0.00048 0.00638 0.00581 1.93446 A21 2.13235 -0.00004 -0.00039 -0.00057 -0.00106 2.13129 A22 2.25516 0.00017 -0.00533 0.00874 0.00338 2.25854 A23 1.89282 -0.00023 0.00579 -0.00797 -0.00220 1.89062 A24 2.13365 0.00005 -0.00070 -0.00131 -0.00203 2.13161 A25 2.03584 0.00026 -0.00017 -0.00027 -0.00044 2.03540 A26 2.03708 0.00097 0.00249 -0.00466 -0.00217 2.03491 A27 1.90399 0.00009 0.00012 0.00027 0.00039 1.90439 A28 1.91922 0.00015 0.00105 -0.00160 -0.00055 1.91867 A29 1.78398 0.00065 0.00289 -0.00292 -0.00002 1.78396 A30 1.93566 -0.00022 -0.00127 0.00163 0.00037 1.93603 A31 1.95648 -0.00030 -0.00070 -0.00007 -0.00076 1.95572 A32 1.95824 -0.00028 -0.00170 0.00222 0.00053 1.95878 A33 1.78577 0.00040 0.00340 -0.00474 -0.00135 1.78442 A34 1.89921 -0.00001 -0.00073 0.00179 0.00107 1.90028 A35 1.92475 0.00004 0.00028 -0.00017 0.00011 1.92486 A36 1.95596 -0.00017 -0.00049 -0.00015 -0.00063 1.95532 A37 1.95697 -0.00012 -0.00105 0.00126 0.00022 1.95719 A38 1.93513 -0.00010 -0.00108 0.00158 0.00050 1.93563 D1 -0.00385 0.00016 0.00529 -0.00306 0.00224 -0.00161 D2 -1.96565 -0.00009 0.00485 -0.00371 0.00111 -1.96454 D3 2.09671 -0.00049 0.00993 -0.01402 -0.00411 2.09259 D4 3.13409 0.00057 0.01243 0.04179 0.05430 -3.09479 D5 1.17229 0.00032 0.01199 0.04115 0.05317 1.22547 D6 -1.04854 -0.00008 0.01707 0.03084 0.04795 -1.00059 D7 0.00398 -0.00016 -0.00547 0.00317 -0.00231 0.00167 D8 3.08688 0.00081 0.04560 0.02866 0.07412 -3.12219 D9 -3.13336 -0.00065 -0.01380 -0.04912 -0.06276 3.08706 D10 -0.05046 0.00033 0.03727 -0.02363 0.01367 -0.03680 D11 0.00338 -0.00014 -0.00465 0.00268 -0.00196 0.00141 D12 -1.99127 0.00006 -0.00508 0.00380 -0.00129 -1.99256 D13 2.07408 0.00001 -0.00429 -0.00012 -0.00441 2.06967 D14 2.00676 -0.00023 -0.00595 0.00585 -0.00008 2.00668 D15 0.01212 -0.00003 -0.00638 0.00696 0.00060 0.01271 D16 -2.20572 -0.00008 -0.00559 0.00304 -0.00253 -2.20825 D17 -2.02750 -0.00025 -0.00331 -0.00011 -0.00342 -2.03092 D18 2.26104 -0.00005 -0.00374 0.00100 -0.00274 2.25830 D19 0.04320 -0.00010 -0.00294 -0.00292 -0.00587 0.03733 D20 0.33789 0.00026 0.04201 -0.07824 -0.03626 0.30163 D21 -2.86362 0.00017 0.03769 -0.08868 -0.05103 -2.91465 D22 2.07442 0.00001 0.04299 -0.08177 -0.03875 2.03567 D23 -1.12709 -0.00008 0.03867 -0.09221 -0.05352 -1.18062 D24 -1.93318 0.00003 0.04649 -0.08819 -0.04168 -1.97486 D25 1.14849 -0.00006 0.04218 -0.09863 -0.05645 1.09204 D26 -0.00385 0.00016 0.00530 -0.00306 0.00224 -0.00161 D27 -3.09452 -0.00069 -0.03901 -0.02505 -0.06411 3.12456 D28 1.95833 0.00032 0.00780 -0.00747 0.00035 1.95868 D29 -1.13234 -0.00053 -0.03651 -0.02946 -0.06600 -1.19834 D30 -2.09489 0.00040 0.00941 -0.01441 -0.00498 -2.09986 D31 1.09763 -0.00045 -0.03489 -0.03640 -0.07133 1.02630 D32 2.04165 0.00000 -0.02247 0.04707 0.02461 2.06626 D33 -1.14246 0.00018 -0.02532 0.07615 0.05083 -1.09163 D34 -2.49179 -0.00001 -0.02352 0.04975 0.02623 -2.46556 D35 0.60729 0.00018 -0.02637 0.07884 0.05245 0.65974 D36 -0.21112 -0.00008 -0.02241 0.04425 0.02184 -0.18928 D37 2.88795 0.00010 -0.02526 0.07333 0.04807 2.93602 D38 3.12752 0.00005 0.00368 -0.00485 -0.00119 3.12633 D39 -0.05404 0.00020 0.00104 0.02236 0.02342 -0.03062 D40 -3.14115 0.00011 0.00766 0.00030 0.00792 -3.13323 D41 -0.05445 0.00004 0.00347 -0.00883 -0.00533 -0.05977 D42 2.94297 0.00008 -0.00331 0.00867 0.00536 2.94833 D43 -1.26799 0.00009 -0.00245 0.00687 0.00441 -1.26358 D44 0.85816 -0.00002 -0.00409 0.00988 0.00579 0.86395 D45 -1.18552 0.00009 -0.00221 0.00646 0.00425 -1.18127 D46 0.94087 -0.00003 -0.00304 0.00764 0.00461 0.94548 D47 3.02367 0.00006 -0.00296 0.00792 0.00496 3.02863 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.127251 0.001800 NO RMS Displacement 0.032843 0.001200 NO Predicted change in Energy=-1.425477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581388 -0.265613 -0.092495 2 6 0 -0.067678 -0.243898 0.130730 3 6 0 -0.204084 1.331166 0.062113 4 6 0 -1.696785 1.070068 -0.148465 5 1 0 0.532004 -0.651512 -0.712093 6 1 0 0.313398 1.760449 -0.826369 7 6 0 0.185621 2.148397 1.265820 8 6 0 0.401131 -0.879778 1.413545 9 8 0 1.055909 2.982189 1.327687 10 8 0 -0.179795 -1.636501 2.148582 11 8 0 -0.610727 1.842832 2.342463 12 8 0 1.716631 -0.530635 1.613815 13 6 0 2.355578 -1.060754 2.804607 14 1 0 1.900407 -0.604350 3.688785 15 1 0 2.252242 -2.150320 2.829948 16 1 0 3.396198 -0.746156 2.668831 17 6 0 -0.329197 2.547945 3.581504 18 1 0 -1.198791 2.292279 4.197003 19 1 0 0.602038 2.160476 4.005613 20 1 0 -0.256264 3.625064 3.397293 21 1 0 -2.230073 -1.109972 -0.122841 22 1 0 -2.480936 1.779403 -0.270853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530235 0.000000 3 C 2.114373 1.582447 0.000000 4 C 1.341825 2.111503 1.529925 0.000000 5 H 2.235899 1.111809 2.252161 2.872110 0.000000 6 H 2.869444 2.253589 1.114213 2.230922 2.424542 7 C 3.285542 2.660012 1.506203 2.589680 3.445520 8 C 2.564320 1.506565 2.661000 3.262365 2.141862 9 O 4.418198 3.619778 2.432106 3.662315 4.199876 10 O 2.977621 2.454311 3.627808 3.860466 3.108106 11 O 3.364037 3.088868 2.372163 2.825138 4.105837 12 O 3.722722 2.337845 3.092447 4.161645 2.613006 13 C 4.952288 3.699871 4.449092 5.448181 3.982472 14 H 5.151283 4.082039 4.618209 5.519778 4.608956 15 H 5.175859 4.037605 5.080865 5.902258 4.213277 16 H 5.712461 4.323501 4.906351 6.097073 4.432067 17 C 4.793992 4.446417 3.725898 4.238759 5.423391 18 H 5.008891 4.924041 4.360103 4.541463 5.980032 19 H 5.239060 4.609149 4.109596 4.871338 5.492625 20 H 5.391841 5.067037 4.048225 4.601685 5.983104 21 H 1.065202 2.343146 3.177734 2.244466 2.861202 22 H 2.241225 3.174717 2.344321 1.064438 3.896389 6 7 8 9 10 6 H 0.000000 7 C 2.131686 0.000000 8 C 3.463482 3.039426 0.000000 9 O 2.585330 1.206829 3.918022 0.000000 10 O 4.542339 3.903620 1.204319 4.851096 0.000000 11 O 3.301861 1.373572 3.049483 2.259553 3.511275 12 O 3.629411 3.105206 1.375700 3.585855 2.259502 13 C 5.031270 4.168361 2.405758 4.496201 2.681412 14 H 5.338304 4.048317 2.738687 4.376211 2.786539 15 H 5.694022 5.019601 2.654635 5.480023 2.577415 16 H 5.291800 4.544742 3.250235 4.601758 3.721707 17 C 4.523541 2.405633 4.121008 2.680817 4.425514 18 H 5.272933 3.244863 4.513239 3.713842 4.546393 19 H 4.857096 2.771284 4.000291 2.837692 4.298472 20 H 4.651949 2.630397 4.965987 2.533447 5.408253 21 H 3.899168 4.287298 3.055602 5.444951 3.104873 22 H 2.849080 3.099685 4.267874 4.063409 4.776748 11 12 13 14 15 11 O 0.000000 12 O 3.403067 0.000000 13 C 4.176524 1.451642 0.000000 14 H 3.755939 2.084396 1.094191 0.000000 15 H 4.937560 2.095051 1.094749 1.803167 0.000000 16 H 4.781717 1.995107 1.095581 1.815986 1.818316 17 C 1.453157 4.187466 4.564460 3.862591 5.413166 18 H 1.996783 4.810549 5.080859 4.272443 5.789227 19 H 2.082730 3.768964 3.859228 3.070897 4.763226 20 H 2.101110 4.933857 5.397211 4.756485 6.322147 21 H 4.173614 4.350642 5.440641 5.643139 5.467398 22 H 3.214207 5.148575 6.396625 6.368452 6.889170 16 17 18 19 20 16 H 0.000000 17 C 5.055951 0.000000 18 H 5.716758 1.095626 0.000000 19 H 4.247685 1.094166 1.815761 0.000000 20 H 5.742709 1.095189 1.817749 1.803262 0.000000 21 H 6.291322 5.542189 5.594632 5.980035 6.221562 22 H 7.039950 4.478983 4.676396 5.285651 4.670217 21 22 21 H 0.000000 22 H 2.904019 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.131099 2.441880 -0.474439 2 6 0 0.512344 1.442607 0.489436 3 6 0 -0.969369 0.999433 0.824492 4 6 0 -1.387216 2.064227 -0.191523 5 1 0 1.021879 1.902889 1.363869 6 1 0 -1.252385 1.236490 1.875766 7 6 0 -1.386181 -0.419825 0.540549 8 6 0 1.444961 0.445624 -0.147737 9 8 0 -1.763005 -1.240811 1.340813 10 8 0 1.976022 0.477660 -1.228169 11 8 0 -1.307085 -0.692708 -0.803318 12 8 0 1.708090 -0.546925 0.767774 13 6 0 2.605133 -1.604816 0.339467 14 1 0 2.117607 -2.192570 -0.444189 15 1 0 3.544440 -1.174087 -0.021990 16 1 0 2.741006 -2.180899 1.261403 17 6 0 -1.663917 -2.039458 -1.216358 18 1 0 -1.719536 -1.941123 -2.306144 19 1 0 -0.870988 -2.726670 -0.906191 20 1 0 -2.625161 -2.328777 -0.778473 21 1 0 0.352129 3.122421 -1.136261 22 1 0 -2.369105 2.326560 -0.507916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1025996 0.9088120 0.6607354 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8690364711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.004857 0.000467 -0.010838 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205664536322 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 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 0.001025025 0.000204138 0.002379407 2 6 -0.000854128 0.001448135 0.000223701 3 6 -0.001136153 -0.000958762 -0.001214126 4 6 0.000898667 0.000171937 0.000475612 5 1 -0.000288692 0.000142831 -0.000085714 6 1 -0.000228972 -0.000312042 0.000285706 7 6 0.000819524 -0.002626823 0.000265393 8 6 -0.001627259 0.000163290 -0.002597463 9 8 0.000363921 0.001319369 -0.000413346 10 8 -0.001256977 -0.000819835 0.001105221 11 8 -0.000612159 0.000089205 -0.000255115 12 8 0.001179037 0.001279891 -0.000325778 13 6 0.000853402 0.000133627 0.000471204 14 1 0.000121958 -0.000169337 0.000055603 15 1 0.000132889 -0.000045530 0.000205270 16 1 0.000288893 -0.000175170 0.000409064 17 6 -0.000165432 0.000076143 0.000465145 18 1 0.000042467 0.000111508 0.000318836 19 1 -0.000105964 0.000124509 -0.000112096 20 1 0.000030707 -0.000106145 0.000082369 21 1 0.000231338 -0.000012111 -0.001237864 22 1 0.000287906 -0.000038830 -0.000501031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626823 RMS 0.000821929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841898 RMS 0.000557182 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 DE= -1.48D-05 DEPred=-1.43D-04 R= 1.04D-01 Trust test= 1.04D-01 RLast= 2.35D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00096 0.00247 0.00340 0.01140 0.01254 Eigenvalues --- 0.01294 0.01304 0.01351 0.01462 0.03175 Eigenvalues --- 0.03272 0.03618 0.03799 0.04478 0.06327 Eigenvalues --- 0.06647 0.07528 0.08660 0.10374 0.10487 Eigenvalues --- 0.11043 0.11050 0.12526 0.13912 0.15855 Eigenvalues --- 0.15959 0.15996 0.16005 0.16013 0.16100 Eigenvalues --- 0.16540 0.19304 0.20218 0.22921 0.24613 Eigenvalues --- 0.24994 0.25134 0.25569 0.25973 0.27534 Eigenvalues --- 0.28508 0.29472 0.32074 0.32469 0.34013 Eigenvalues --- 0.36768 0.36992 0.37190 0.37216 0.37230 Eigenvalues --- 0.37231 0.37234 0.38197 0.40429 0.40865 Eigenvalues --- 0.41028 0.49767 0.69201 0.80427 0.87067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.96064285D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33594 0.26922 0.39484 Iteration 1 RMS(Cart)= 0.02477409 RMS(Int)= 0.00034660 Iteration 2 RMS(Cart)= 0.00052675 RMS(Int)= 0.00004373 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89172 -0.00133 -0.00120 -0.00101 -0.00215 2.88958 R2 2.53568 -0.00022 0.00078 0.00047 0.00122 2.53690 R3 2.01294 -0.00010 0.00003 -0.00012 -0.00010 2.01284 R4 2.99039 -0.00191 -0.00282 -0.00090 -0.00369 2.98670 R5 2.10101 -0.00014 0.00001 0.00022 0.00023 2.10124 R6 2.84700 -0.00083 -0.00207 0.00066 -0.00141 2.84559 R7 2.89114 -0.00129 -0.00258 0.00013 -0.00251 2.88863 R8 2.10556 -0.00045 -0.00178 0.00062 -0.00116 2.10440 R9 2.84631 -0.00017 0.00094 -0.00025 0.00069 2.84700 R10 2.01150 -0.00018 -0.00011 -0.00008 -0.00019 2.01131 R11 2.28058 0.00115 -0.00016 0.00107 0.00091 2.28149 R12 2.59568 0.00080 0.00233 -0.00041 0.00192 2.59759 R13 2.27583 0.00180 0.00172 -0.00007 0.00165 2.27748 R14 2.59970 0.00284 0.00146 0.00210 0.00356 2.60326 R15 2.74607 0.00070 0.00061 0.00022 0.00083 2.74690 R16 2.74321 0.00164 0.00187 0.00045 0.00232 2.74552 R17 2.06772 -0.00008 -0.00035 -0.00010 -0.00045 2.06727 R18 2.06878 0.00004 0.00016 -0.00030 -0.00014 2.06863 R19 2.07035 0.00017 0.00049 -0.00024 0.00025 2.07059 R20 2.07043 0.00012 -0.00048 0.00035 -0.00013 2.07031 R21 2.06767 -0.00018 -0.00031 -0.00026 -0.00058 2.06710 R22 2.06961 -0.00012 0.00019 -0.00045 -0.00026 2.06935 A1 1.64790 -0.00022 -0.00063 0.00002 -0.00070 1.64720 A2 2.23675 0.00010 -0.00067 0.00108 0.00032 2.23707 A3 2.39718 0.00014 0.00219 -0.00039 0.00171 2.39889 A4 1.49325 0.00023 0.00016 0.00040 0.00059 1.49384 A5 2.00178 -0.00014 -0.00196 -0.00091 -0.00287 1.99891 A6 2.01091 -0.00006 -0.00278 0.00311 0.00032 2.01122 A7 1.95901 -0.00021 -0.00030 -0.00104 -0.00135 1.95766 A8 2.07584 -0.00020 0.00682 -0.00411 0.00269 2.07854 A9 1.89958 0.00031 -0.00161 0.00195 0.00039 1.89997 A10 1.49092 0.00028 0.00098 0.00005 0.00098 1.49190 A11 1.95846 -0.00011 0.00219 -0.00174 0.00046 1.95892 A12 2.07498 -0.00040 -0.00742 0.00397 -0.00344 2.07154 A13 1.99230 -0.00015 0.00010 -0.00006 0.00006 1.99236 A14 2.04320 0.00004 0.00244 -0.00239 0.00007 2.04327 A15 1.88394 0.00029 0.00144 0.00011 0.00155 1.88549 A16 1.65111 -0.00030 -0.00052 -0.00047 -0.00088 1.65023 A17 2.39131 0.00027 0.00099 0.00001 0.00127 2.39258 A18 2.24063 0.00003 -0.00089 0.00034 -0.00028 2.24035 A19 2.21732 -0.00032 0.00319 -0.00293 0.00028 2.21760 A20 1.93446 0.00003 -0.00416 0.00316 -0.00098 1.93348 A21 2.13129 0.00029 0.00045 -0.00024 0.00024 2.13153 A22 2.25854 -0.00012 -0.00568 0.00301 -0.00267 2.25587 A23 1.89062 -0.00047 0.00519 -0.00313 0.00206 1.89268 A24 2.13161 0.00062 0.00090 0.00020 0.00110 2.13272 A25 2.03540 0.00044 0.00018 0.00046 0.00064 2.03604 A26 2.03491 0.00155 0.00304 0.00043 0.00347 2.03838 A27 1.90439 0.00013 -0.00018 0.00021 0.00003 1.90441 A28 1.91867 0.00021 0.00104 -0.00024 0.00081 1.91948 A29 1.78396 0.00073 0.00188 0.00120 0.00307 1.78703 A30 1.93603 -0.00030 -0.00106 -0.00029 -0.00135 1.93468 A31 1.95572 -0.00031 0.00006 -0.00081 -0.00075 1.95497 A32 1.95878 -0.00036 -0.00145 0.00005 -0.00140 1.95738 A33 1.78442 0.00054 0.00308 -0.00009 0.00299 1.78741 A34 1.90028 -0.00011 -0.00118 0.00030 -0.00087 1.89941 A35 1.92486 0.00002 0.00011 -0.00013 -0.00002 1.92484 A36 1.95532 -0.00012 0.00011 -0.00047 -0.00036 1.95497 A37 1.95719 -0.00013 -0.00082 0.00033 -0.00049 1.95669 A38 1.93563 -0.00014 -0.00103 0.00005 -0.00098 1.93466 D1 -0.00161 0.00003 0.00192 -0.00148 0.00046 -0.00115 D2 -1.96454 0.00017 0.00239 -0.00042 0.00197 -1.96257 D3 2.09259 -0.00008 0.00913 -0.00532 0.00383 2.09642 D4 -3.09479 -0.00039 -0.02805 -0.01417 -0.04225 -3.13704 D5 1.22547 -0.00025 -0.02759 -0.01312 -0.04073 1.18473 D6 -1.00059 -0.00051 -0.02085 -0.01801 -0.03888 -1.03946 D7 0.00167 -0.00003 -0.00199 0.00153 -0.00047 0.00119 D8 -3.12219 -0.00022 -0.01984 0.00911 -0.01071 -3.13291 D9 3.08706 0.00045 0.03279 0.01634 0.04909 3.13615 D10 -0.03680 0.00026 0.01494 0.02392 0.03884 0.00205 D11 0.00141 -0.00003 -0.00169 0.00129 -0.00040 0.00101 D12 -1.99256 0.00004 -0.00242 0.00150 -0.00091 -1.99347 D13 2.06967 0.00009 0.00017 -0.00062 -0.00046 2.06921 D14 2.00668 -0.00011 -0.00378 0.00036 -0.00341 2.00327 D15 0.01271 -0.00005 -0.00451 0.00057 -0.00392 0.00879 D16 -2.20825 0.00001 -0.00192 -0.00155 -0.00347 -2.21172 D17 -2.03092 -0.00005 0.00014 -0.00176 -0.00162 -2.03254 D18 2.25830 0.00001 -0.00058 -0.00155 -0.00213 2.25616 D19 0.03733 0.00007 0.00200 -0.00368 -0.00168 0.03565 D20 0.30163 -0.00019 0.05114 -0.01535 0.03576 0.33739 D21 -2.91465 0.00032 0.05817 -0.01415 0.04399 -2.87066 D22 2.03567 -0.00004 0.05343 -0.01520 0.03825 2.07392 D23 -1.18062 0.00047 0.06045 -0.01400 0.04648 -1.13413 D24 -1.97486 -0.00022 0.05763 -0.01849 0.03914 -1.93572 D25 1.09204 0.00030 0.06466 -0.01730 0.04737 1.13941 D26 -0.00161 0.00003 0.00193 -0.00148 0.00046 -0.00115 D27 3.12456 0.00020 0.01745 -0.00808 0.00937 3.13393 D28 1.95868 0.00002 0.00479 -0.00337 0.00141 1.96009 D29 -1.19834 0.00019 0.02031 -0.00997 0.01033 -1.18801 D30 -2.09986 0.00033 0.00937 -0.00554 0.00383 -2.09604 D31 1.02630 0.00050 0.02489 -0.01215 0.01274 1.03905 D32 2.06626 0.00027 -0.03082 0.02280 -0.00802 2.05823 D33 -1.09163 -0.00044 -0.05007 0.02209 -0.02797 -1.11960 D34 -2.46556 0.00040 -0.03257 0.02376 -0.00883 -2.47438 D35 0.65974 -0.00031 -0.05182 0.02305 -0.02877 0.63097 D36 -0.18928 0.00050 -0.02894 0.02173 -0.00722 -0.19649 D37 2.93602 -0.00021 -0.04819 0.02102 -0.02716 2.90886 D38 3.12633 0.00037 0.00316 0.00132 0.00450 3.13084 D39 -0.03062 -0.00031 -0.01488 0.00062 -0.01429 -0.04490 D40 -3.13323 -0.00022 -0.00033 -0.00298 -0.00330 -3.13653 D41 -0.05977 0.00021 0.00577 -0.00173 0.00404 -0.05574 D42 2.94833 0.00009 -0.00569 0.00544 -0.00025 2.94807 D43 -1.26358 0.00017 -0.00451 0.00499 0.00048 -1.26310 D44 0.86395 -0.00006 -0.00648 0.00517 -0.00131 0.86264 D45 -1.18127 0.00011 -0.00425 0.00416 -0.00009 -1.18136 D46 0.94548 -0.00004 -0.00502 0.00379 -0.00123 0.94425 D47 3.02863 0.00003 -0.00520 0.00438 -0.00082 3.02781 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.107689 0.001800 NO RMS Displacement 0.024786 0.001200 NO Predicted change in Energy=-1.001804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590791 -0.264482 -0.083609 2 6 0 -0.076210 -0.250773 0.126156 3 6 0 -0.204493 1.323273 0.063804 4 6 0 -1.699243 1.072615 -0.134942 5 1 0 0.511470 -0.657849 -0.725493 6 1 0 0.307850 1.752924 -0.826707 7 6 0 0.200998 2.130321 1.269625 8 6 0 0.401350 -0.896531 1.399901 9 8 0 1.082612 2.952818 1.331704 10 8 0 -0.166812 -1.681561 2.116426 11 8 0 -0.612140 1.847988 2.341346 12 8 0 1.704460 -0.509318 1.622852 13 6 0 2.350497 -1.038278 2.811827 14 1 0 1.872505 -0.612248 3.698819 15 1 0 2.282769 -2.130828 2.819579 16 1 0 3.382369 -0.689169 2.693730 17 6 0 -0.323658 2.549363 3.581423 18 1 0 -1.203476 2.319162 4.192304 19 1 0 0.593987 2.139711 4.013449 20 1 0 -0.220914 3.623527 3.394997 21 1 0 -2.239177 -1.107254 -0.145868 22 1 0 -2.478514 1.787369 -0.256100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529099 0.000000 3 C 2.112941 1.580495 0.000000 4 C 1.342469 2.110394 1.528597 0.000000 5 H 2.232992 1.111928 2.249542 2.868886 0.000000 6 H 2.868268 2.251722 1.113600 2.229301 2.421473 7 C 3.282808 2.655932 1.506570 2.588912 3.442496 8 C 2.562989 1.505820 2.660776 3.262785 2.141587 9 O 4.416018 3.613753 2.433028 3.664005 4.194661 10 O 2.979260 2.452864 3.639191 3.873305 3.095894 11 O 3.361651 3.098240 2.372488 2.813361 4.116701 12 O 3.718956 2.340455 3.071338 4.144580 2.638183 13 C 4.951370 3.704309 4.433568 5.435045 4.004919 14 H 5.140246 4.085594 4.612320 5.503987 4.629150 15 H 5.188084 4.043998 5.070658 5.903190 4.227848 16 H 5.711943 4.329711 4.881804 6.076845 4.464765 17 C 4.791223 4.454309 3.727082 4.228994 5.434444 18 H 5.010855 4.940532 4.362829 4.530422 5.999030 19 H 5.228698 4.612442 4.111427 4.858677 5.503701 20 H 5.393874 5.071140 4.048245 4.599248 5.987070 21 H 1.065151 2.342218 3.176691 2.245769 2.846751 22 H 2.242297 3.173516 2.342839 1.064338 3.890941 6 7 8 9 10 6 H 0.000000 7 C 2.132711 0.000000 8 C 3.462100 3.036272 0.000000 9 O 2.588193 1.207311 3.909764 0.000000 10 O 4.547860 3.922092 1.205192 4.863571 0.000000 11 O 3.300300 1.374588 3.073413 2.261020 3.564636 12 O 3.615051 3.058245 1.377584 3.529567 2.262616 13 C 5.020174 4.127803 2.410976 4.441525 2.689654 14 H 5.340653 4.026985 2.744110 4.351650 2.793960 15 H 5.681482 4.989341 2.660585 5.431170 2.587800 16 H 5.273515 4.483160 3.256297 4.517529 3.730255 17 C 4.523797 2.407337 4.142326 2.683581 4.480127 18 H 5.272116 3.248117 4.551226 3.716282 4.624903 19 H 4.864010 2.771840 4.010799 2.844583 4.333548 20 H 4.647745 2.631517 4.979813 2.531049 5.457255 21 H 3.889924 4.294179 3.066951 5.449926 3.121298 22 H 2.844399 3.102456 4.270746 4.069522 4.796491 11 12 13 14 15 11 O 0.000000 12 O 3.382272 0.000000 13 C 4.162825 1.452868 0.000000 14 H 3.750861 2.085299 1.093953 0.000000 15 H 4.943701 2.096638 1.094674 1.802073 0.000000 16 H 4.745255 1.998626 1.095711 1.815436 1.817509 17 C 1.453596 4.159903 4.540326 3.851324 5.410920 18 H 1.999432 4.801924 5.080241 4.277658 5.817275 19 H 2.082252 3.737039 3.824767 3.050718 4.744978 20 H 2.101374 4.891622 5.355807 4.734606 6.301756 21 H 4.191294 4.363275 5.460570 5.650892 5.503596 22 H 3.199024 5.128596 6.380894 6.350662 6.890709 16 17 18 19 20 16 H 0.000000 17 C 5.001072 0.000000 18 H 5.685574 1.095558 0.000000 19 H 4.185606 1.093861 1.815232 0.000000 20 H 5.663459 1.095051 1.817276 1.802291 0.000000 21 H 6.311885 5.561724 5.624300 5.989117 6.244310 22 H 7.013179 4.466612 4.657985 5.271949 4.668913 21 22 21 H 0.000000 22 H 2.906592 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.094992 2.443776 -0.471475 2 6 0 0.535733 1.439121 0.493408 3 6 0 -0.949023 1.012244 0.826934 4 6 0 -1.355841 2.079636 -0.188832 5 1 0 1.046987 1.897469 1.368005 6 1 0 -1.230608 1.251966 1.877339 7 6 0 -1.375878 -0.404087 0.541361 8 6 0 1.461521 0.434681 -0.140241 9 8 0 -1.753100 -1.225669 1.341552 10 8 0 2.022129 0.480595 -1.206120 11 8 0 -1.329879 -0.664735 -0.807505 12 8 0 1.669135 -0.591858 0.754663 13 6 0 2.548331 -1.666266 0.326309 14 1 0 2.068800 -2.218829 -0.486992 15 1 0 3.510752 -1.256030 0.004187 16 1 0 2.640508 -2.271127 1.235280 17 6 0 -1.704960 -2.005358 -1.225816 18 1 0 -1.786203 -1.898661 -2.313135 19 1 0 -0.909465 -2.699774 -0.940322 20 1 0 -2.656886 -2.293611 -0.767685 21 1 0 0.395903 3.142961 -1.107642 22 1 0 -2.335413 2.356502 -0.499636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1004444 0.9139840 0.6612254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9632325462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.003321 0.000243 0.008580 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205766555317 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9948 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 0.000460786 0.000686302 -0.000349033 2 6 -0.000099378 0.000401674 0.000214650 3 6 -0.000269127 -0.000380239 0.000133021 4 6 0.000251450 -0.000611184 0.000151917 5 1 -0.000065960 -0.000061107 -0.000041777 6 1 -0.000067246 -0.000057763 0.000134533 7 6 0.000029041 -0.000495087 0.000237062 8 6 -0.000895892 -0.000141250 -0.000473320 9 8 0.000009753 0.000117540 -0.000145920 10 8 0.000033945 0.000100442 0.000060643 11 8 -0.000002020 -0.000065045 -0.000241674 12 8 0.000337909 0.000401182 -0.000088593 13 6 0.000090097 0.000077021 -0.000007954 14 1 0.000008026 -0.000030354 0.000039977 15 1 0.000039902 -0.000025554 0.000018572 16 1 0.000012277 -0.000036992 0.000072658 17 6 0.000013768 0.000043736 0.000097946 18 1 0.000011466 -0.000004951 0.000048279 19 1 0.000012059 0.000033964 -0.000009089 20 1 -0.000015965 -0.000008909 -0.000000912 21 1 -0.000015126 0.000146954 0.000267319 22 1 0.000120235 -0.000090379 -0.000118304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895892 RMS 0.000235783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809596 RMS 0.000176514 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.02D-04 DEPred=-1.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 7.1352D-01 4.5487D-01 Trust test= 1.02D+00 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00106 0.00232 0.00557 0.01231 0.01238 Eigenvalues --- 0.01294 0.01295 0.01344 0.01464 0.03271 Eigenvalues --- 0.03528 0.03624 0.03787 0.04428 0.06355 Eigenvalues --- 0.06616 0.07530 0.08571 0.10375 0.10479 Eigenvalues --- 0.11031 0.11034 0.12483 0.13964 0.15871 Eigenvalues --- 0.15986 0.15999 0.16007 0.16014 0.16103 Eigenvalues --- 0.16441 0.19253 0.20235 0.22255 0.24623 Eigenvalues --- 0.24959 0.25142 0.25600 0.25976 0.27654 Eigenvalues --- 0.28536 0.29195 0.32062 0.32432 0.33918 Eigenvalues --- 0.36753 0.37000 0.37184 0.37215 0.37230 Eigenvalues --- 0.37231 0.37233 0.38235 0.40459 0.40692 Eigenvalues --- 0.41014 0.47884 0.63460 0.80563 0.88611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.70737976D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84751 0.02224 0.03526 0.09500 Iteration 1 RMS(Cart)= 0.00856611 RMS(Int)= 0.00003840 Iteration 2 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88958 -0.00044 0.00004 -0.00097 -0.00092 2.88866 R2 2.53690 -0.00072 -0.00005 0.00019 0.00014 2.53704 R3 2.01284 -0.00012 0.00001 -0.00019 -0.00018 2.01267 R4 2.98670 -0.00081 -0.00005 -0.00063 -0.00067 2.98603 R5 2.10124 0.00002 -0.00004 0.00041 0.00037 2.10161 R6 2.84559 -0.00059 -0.00022 -0.00080 -0.00102 2.84457 R7 2.88863 -0.00036 -0.00022 -0.00040 -0.00063 2.88800 R8 2.10440 -0.00016 -0.00021 -0.00006 -0.00027 2.10412 R9 2.84700 -0.00020 0.00011 -0.00008 0.00003 2.84704 R10 2.01131 -0.00014 0.00000 -0.00021 -0.00022 2.01109 R11 2.28149 0.00008 -0.00017 0.00048 0.00031 2.28180 R12 2.59759 -0.00009 0.00023 -0.00039 -0.00016 2.59743 R13 2.27748 -0.00005 0.00012 -0.00026 -0.00014 2.27734 R14 2.60326 0.00058 -0.00020 0.00150 0.00130 2.60456 R15 2.74690 0.00015 0.00001 0.00035 0.00036 2.74726 R16 2.74552 0.00017 0.00007 0.00034 0.00041 2.74593 R17 2.06727 0.00002 -0.00001 -0.00008 -0.00009 2.06718 R18 2.06863 0.00002 0.00005 -0.00016 -0.00010 2.06853 R19 2.07059 -0.00001 0.00006 -0.00020 -0.00014 2.07045 R20 2.07031 0.00002 -0.00009 0.00010 0.00001 2.07032 R21 2.06710 -0.00001 0.00001 -0.00019 -0.00018 2.06692 R22 2.06935 -0.00001 0.00008 -0.00026 -0.00018 2.06916 A1 1.64720 0.00001 -0.00002 0.00014 0.00011 1.64731 A2 2.23707 0.00006 -0.00018 0.00043 0.00025 2.23732 A3 2.39889 -0.00008 0.00018 -0.00060 -0.00042 2.39847 A4 1.49384 0.00002 -0.00007 0.00009 0.00002 1.49386 A5 1.99891 -0.00004 0.00002 -0.00142 -0.00139 1.99751 A6 2.01122 0.00007 -0.00064 0.00188 0.00124 2.01246 A7 1.95766 0.00011 0.00017 0.00020 0.00037 1.95803 A8 2.07854 -0.00029 0.00106 -0.00120 -0.00014 2.07840 A9 1.89997 0.00011 -0.00042 0.00028 -0.00014 1.89984 A10 1.49190 -0.00001 0.00007 0.00016 0.00022 1.49212 A11 1.95892 0.00005 0.00041 -0.00055 -0.00013 1.95879 A12 2.07154 -0.00017 -0.00105 0.00227 0.00122 2.07276 A13 1.99236 -0.00006 0.00001 0.00009 0.00010 1.99246 A14 2.04327 0.00013 0.00049 -0.00159 -0.00111 2.04217 A15 1.88549 0.00004 0.00007 -0.00026 -0.00019 1.88530 A16 1.65023 -0.00002 0.00002 -0.00038 -0.00035 1.64988 A17 2.39258 0.00002 0.00002 0.00033 0.00039 2.39296 A18 2.24035 0.00001 -0.00012 0.00007 -0.00001 2.24033 A19 2.21760 -0.00016 0.00060 -0.00193 -0.00132 2.21628 A20 1.93348 0.00004 -0.00068 0.00194 0.00126 1.93474 A21 2.13153 0.00012 0.00004 -0.00012 -0.00008 2.13145 A22 2.25587 0.00029 -0.00086 0.00151 0.00065 2.25652 A23 1.89268 -0.00045 0.00087 -0.00105 -0.00018 1.89250 A24 2.13272 0.00016 -0.00001 -0.00028 -0.00029 2.13243 A25 2.03604 -0.00005 -0.00007 -0.00024 -0.00030 2.03573 A26 2.03838 0.00016 0.00014 0.00031 0.00044 2.03883 A27 1.90441 0.00005 -0.00004 0.00026 0.00022 1.90464 A28 1.91948 0.00002 0.00011 -0.00009 0.00002 1.91950 A29 1.78703 0.00011 -0.00002 0.00097 0.00095 1.78798 A30 1.93468 -0.00005 -0.00004 -0.00027 -0.00030 1.93438 A31 1.95497 -0.00005 0.00011 -0.00046 -0.00035 1.95462 A32 1.95738 -0.00007 -0.00012 -0.00031 -0.00043 1.95695 A33 1.78741 0.00007 0.00025 0.00033 0.00058 1.78799 A34 1.89941 0.00001 -0.00012 0.00020 0.00008 1.89949 A35 1.92484 -0.00002 0.00003 -0.00030 -0.00027 1.92457 A36 1.95497 -0.00002 0.00006 -0.00024 -0.00018 1.95479 A37 1.95669 -0.00001 -0.00012 0.00014 0.00002 1.95672 A38 1.93466 -0.00002 -0.00008 -0.00010 -0.00019 1.93447 D1 -0.00115 0.00005 0.00046 0.00343 0.00389 0.00274 D2 -1.96257 -0.00008 0.00031 0.00331 0.00362 -1.95895 D3 2.09642 -0.00025 0.00149 0.00248 0.00398 2.10040 D4 -3.13704 0.00017 0.00130 0.00871 0.01001 -3.12703 D5 1.18473 0.00005 0.00114 0.00859 0.00974 1.19447 D6 -1.03946 -0.00013 0.00233 0.00776 0.01009 -1.02937 D7 0.00119 -0.00005 -0.00048 -0.00355 -0.00403 -0.00283 D8 -3.13291 0.00004 -0.00095 -0.00712 -0.00808 -3.14099 D9 3.13615 -0.00019 -0.00145 -0.00968 -0.01113 3.12502 D10 0.00205 -0.00010 -0.00193 -0.01325 -0.01518 -0.01313 D11 0.00101 -0.00004 -0.00040 -0.00302 -0.00342 -0.00241 D12 -1.99347 0.00003 -0.00048 -0.00313 -0.00361 -1.99707 D13 2.06921 0.00007 -0.00002 -0.00430 -0.00432 2.06489 D14 2.00327 -0.00007 -0.00039 -0.00449 -0.00489 1.99839 D15 0.00879 0.00000 -0.00047 -0.00461 -0.00507 0.00372 D16 -2.21172 0.00005 -0.00001 -0.00578 -0.00579 -2.21751 D17 -2.03254 -0.00008 0.00018 -0.00502 -0.00484 -2.03738 D18 2.25616 -0.00001 0.00010 -0.00513 -0.00502 2.25114 D19 0.03565 0.00004 0.00056 -0.00630 -0.00574 0.02991 D20 0.33739 0.00004 0.00578 0.00580 0.01158 0.34897 D21 -2.87066 0.00020 0.00578 0.00903 0.01481 -2.85585 D22 2.07392 -0.00006 0.00588 0.00644 0.01232 2.08623 D23 -1.13413 0.00010 0.00588 0.00967 0.01555 -1.11859 D24 -1.93572 -0.00005 0.00667 0.00593 0.01259 -1.92313 D25 1.13941 0.00010 0.00667 0.00916 0.01582 1.15524 D26 -0.00115 0.00005 0.00046 0.00344 0.00390 0.00274 D27 3.13393 -0.00003 0.00088 0.00654 0.00742 3.14135 D28 1.96009 0.00009 0.00095 0.00291 0.00386 1.96395 D29 -1.18801 0.00002 0.00136 0.00601 0.00738 -1.18063 D30 -2.09604 0.00022 0.00152 0.00108 0.00261 -2.09343 D31 1.03905 0.00015 0.00194 0.00419 0.00613 1.04518 D32 2.05823 0.00007 -0.00546 0.01585 0.01039 2.06862 D33 -1.11960 0.00003 -0.00628 0.01231 0.00603 -1.11356 D34 -2.47438 0.00004 -0.00572 0.01643 0.01071 -2.46368 D35 0.63097 0.00000 -0.00653 0.01289 0.00635 0.63732 D36 -0.19649 0.00011 -0.00522 0.01493 0.00971 -0.18678 D37 2.90886 0.00006 -0.00603 0.01139 0.00536 2.91422 D38 3.13084 0.00006 0.00004 0.00221 0.00225 3.13309 D39 -0.04490 0.00001 -0.00071 -0.00117 -0.00189 -0.04679 D40 -3.13653 -0.00005 0.00066 -0.00116 -0.00050 -3.13703 D41 -0.05574 0.00010 0.00062 0.00188 0.00249 -0.05324 D42 2.94807 0.00005 -0.00117 0.00533 0.00416 2.95223 D43 -1.26310 0.00007 -0.00103 0.00531 0.00428 -1.25882 D44 0.86264 0.00003 -0.00119 0.00512 0.00393 0.86657 D45 -1.18136 0.00004 -0.00088 0.00384 0.00295 -1.17841 D46 0.94425 0.00003 -0.00088 0.00362 0.00273 0.94699 D47 3.02781 0.00002 -0.00098 0.00374 0.00276 3.03058 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.037164 0.001800 NO RMS Displacement 0.008565 0.001200 NO Predicted change in Energy=-9.540430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593862 -0.261737 -0.082135 2 6 0 -0.079322 -0.253725 0.124663 3 6 0 -0.201873 1.320466 0.063490 4 6 0 -1.696937 1.075689 -0.137667 5 1 0 0.503994 -0.663052 -0.729159 6 1 0 0.313460 1.748873 -0.825713 7 6 0 0.203151 2.126523 1.270152 8 6 0 0.399895 -0.901463 1.396142 9 8 0 1.081109 2.953318 1.330102 10 8 0 -0.163728 -1.693294 2.108629 11 8 0 -0.607737 1.842410 2.342998 12 8 0 1.699185 -0.502839 1.625440 13 6 0 2.346857 -1.031092 2.814105 14 1 0 1.860331 -0.616291 3.701720 15 1 0 2.292148 -2.124342 2.815271 16 1 0 3.375135 -0.669503 2.703125 17 6 0 -0.319571 2.545862 3.582197 18 1 0 -1.195499 2.310249 4.196605 19 1 0 0.602229 2.142485 4.011035 20 1 0 -0.224400 3.620500 3.395055 21 1 0 -2.246747 -1.101532 -0.135371 22 1 0 -2.472377 1.793277 -0.265464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528614 0.000000 3 C 2.112394 1.580139 0.000000 4 C 1.342542 2.110175 1.528266 0.000000 5 H 2.231747 1.112123 2.249641 2.866563 0.000000 6 H 2.869379 2.251197 1.113455 2.228963 2.421365 7 C 3.280506 2.656599 1.506586 2.587767 3.445211 8 C 2.563127 1.505281 2.659897 3.264721 2.141163 9 O 4.414348 3.617293 2.432397 3.660242 4.201399 10 O 2.982295 2.452673 3.642361 3.881216 3.091973 11 O 3.358743 3.097421 2.373459 2.815655 4.117212 12 O 3.717271 2.340401 3.062376 4.139316 2.645428 13 C 4.950695 3.704557 4.426255 5.431736 4.010776 14 H 5.135632 4.085222 4.608734 5.500713 4.634061 15 H 5.192816 4.045052 5.065485 5.905323 4.230349 16 H 5.710943 4.330659 4.870588 6.069736 4.474825 17 C 4.788921 4.455328 3.727834 4.230358 5.437203 18 H 5.008136 4.939688 4.364584 4.534477 5.999329 19 H 5.230406 4.616300 4.111618 4.861681 5.509095 20 H 5.388696 5.072093 4.048454 4.596144 5.990702 21 H 1.065057 2.341820 3.176024 2.245571 2.848056 22 H 2.242427 3.173189 2.342424 1.064223 3.886817 6 7 8 9 10 6 H 0.000000 7 C 2.132472 0.000000 8 C 3.459536 3.036985 0.000000 9 O 2.586023 1.207475 3.915067 0.000000 10 O 4.548250 3.927931 1.205117 4.873062 0.000000 11 O 3.301224 1.374503 3.072572 2.261034 3.571173 12 O 3.605356 3.045963 1.378272 3.523388 2.262985 13 C 5.011106 4.117014 2.412071 4.436204 2.690585 14 H 5.337083 4.022661 2.744064 4.355901 2.791897 15 H 5.672192 4.982084 2.662702 5.427245 2.591616 16 H 5.260711 4.464600 3.257923 4.502508 3.731638 17 C 4.523891 2.407205 4.144939 2.683255 4.490671 18 H 5.274066 3.248708 4.550051 3.716627 4.631689 19 H 4.861322 2.769831 4.017988 2.841510 4.349602 20 H 4.648350 2.632485 4.983326 2.532492 5.467629 21 H 3.893075 4.289269 3.064355 5.446471 3.118442 22 H 2.841959 3.102840 4.274635 4.064331 4.808570 11 12 13 14 15 11 O 0.000000 12 O 3.367041 0.000000 13 C 4.148322 1.453085 0.000000 14 H 3.739344 2.085612 1.093904 0.000000 15 H 4.936345 2.096802 1.094619 1.801798 0.000000 16 H 4.722569 1.999497 1.095636 1.815119 1.817139 17 C 1.453788 4.147149 4.527074 3.842586 5.405558 18 H 2.000049 4.785764 5.062030 4.260005 5.808387 19 H 2.082405 3.727213 3.814179 3.047843 4.742520 20 H 2.101279 4.881970 5.346603 4.731865 6.298601 21 H 4.182757 4.362254 5.459447 5.641525 5.509446 22 H 3.206769 5.123435 6.378543 6.349561 6.894880 16 17 18 19 20 16 H 0.000000 17 C 4.976161 0.000000 18 H 5.656862 1.095564 0.000000 19 H 4.160158 1.093768 1.815049 0.000000 20 H 5.642653 1.094955 1.817215 1.802019 0.000000 21 H 6.312626 5.553179 5.613500 5.986066 6.233087 22 H 7.005083 4.472746 4.669875 5.278597 4.668141 21 22 21 H 0.000000 22 H 2.906502 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.088992 2.442958 -0.474524 2 6 0 0.540458 1.440177 0.492371 3 6 0 -0.944371 1.014919 0.825954 4 6 0 -1.350477 2.083770 -0.188063 5 1 0 1.051496 1.901469 1.365795 6 1 0 -1.224950 1.253581 1.876714 7 6 0 -1.375221 -0.399816 0.538383 8 6 0 1.466030 0.433595 -0.136899 9 8 0 -1.763062 -1.217700 1.337532 10 8 0 2.036805 0.480120 -1.197256 11 8 0 -1.324478 -0.662241 -0.809881 12 8 0 1.656450 -0.600250 0.754469 13 6 0 2.532463 -1.678993 0.329768 14 1 0 2.059476 -2.221635 -0.493912 15 1 0 3.502358 -1.274524 0.023338 16 1 0 2.608249 -2.291791 1.234839 17 6 0 -1.705876 -2.001315 -1.228113 18 1 0 -1.777328 -1.897373 -2.316392 19 1 0 -0.918092 -2.700823 -0.934152 20 1 0 -2.663533 -2.281262 -0.777060 21 1 0 0.402549 3.134852 -1.117964 22 1 0 -2.330029 2.366301 -0.493389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003553 0.9157354 0.6614566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0361064086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000100 0.001336 0.001793 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205777328808 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9948 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 0.000083600 0.000728459 -0.000072228 2 6 0.000051823 0.000281597 0.000257732 3 6 -0.000053535 -0.000268365 -0.000127314 4 6 0.000120940 -0.000720403 0.000044861 5 1 -0.000033085 -0.000006428 -0.000007852 6 1 0.000018278 0.000016784 0.000065830 7 6 0.000048755 -0.000052383 0.000111869 8 6 -0.000377840 0.000082533 0.000037473 9 8 -0.000035380 -0.000092311 -0.000061959 10 8 0.000038395 -0.000003491 -0.000007044 11 8 -0.000009266 -0.000130284 -0.000129913 12 8 0.000182654 0.000129694 -0.000058889 13 6 -0.000080101 0.000067836 -0.000084249 14 1 -0.000034902 -0.000003994 0.000042100 15 1 0.000014521 -0.000036830 -0.000020203 16 1 -0.000008456 0.000011607 -0.000027781 17 6 0.000019482 -0.000018210 0.000050252 18 1 0.000001594 -0.000023717 -0.000027035 19 1 0.000060740 0.000011745 0.000013078 20 1 -0.000025517 0.000035199 -0.000021589 21 1 -0.000016987 0.000062516 -0.000011215 22 1 0.000034287 -0.000071555 0.000034076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728459 RMS 0.000157741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710918 RMS 0.000125364 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.08D-05 DEPred=-9.54D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 7.6500D-01 1.6029D-01 Trust test= 1.13D+00 RLast= 5.34D-02 DXMaxT set to 4.55D-01 ITU= 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00114 0.00198 0.00662 0.01085 0.01236 Eigenvalues --- 0.01288 0.01294 0.01341 0.01462 0.03260 Eigenvalues --- 0.03596 0.03628 0.03865 0.04402 0.06405 Eigenvalues --- 0.06566 0.07532 0.09063 0.10371 0.10473 Eigenvalues --- 0.11018 0.11036 0.11986 0.13988 0.15731 Eigenvalues --- 0.15989 0.15995 0.16009 0.16014 0.16110 Eigenvalues --- 0.16646 0.18744 0.20197 0.21528 0.24534 Eigenvalues --- 0.24887 0.25127 0.25686 0.26027 0.27753 Eigenvalues --- 0.28495 0.29861 0.31866 0.32359 0.33459 Eigenvalues --- 0.36666 0.36978 0.37184 0.37218 0.37230 Eigenvalues --- 0.37232 0.37235 0.38314 0.39468 0.40755 Eigenvalues --- 0.41021 0.47345 0.57045 0.80656 0.89625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.02352216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35788 -0.08331 -0.07240 -0.07686 -0.12531 Iteration 1 RMS(Cart)= 0.00892819 RMS(Int)= 0.00006131 Iteration 2 RMS(Cart)= 0.00006686 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88866 -0.00012 -0.00054 -0.00011 -0.00065 2.88801 R2 2.53704 -0.00071 0.00015 -0.00096 -0.00080 2.53624 R3 2.01267 -0.00004 -0.00010 0.00001 -0.00008 2.01258 R4 2.98603 -0.00061 -0.00038 -0.00097 -0.00137 2.98466 R5 2.10161 -0.00001 0.00019 0.00005 0.00025 2.10185 R6 2.84457 -0.00029 -0.00011 -0.00080 -0.00091 2.84366 R7 2.88800 -0.00009 -0.00010 0.00000 -0.00009 2.88791 R8 2.10412 -0.00004 0.00014 -0.00020 -0.00006 2.10406 R9 2.84704 -0.00018 -0.00009 -0.00016 -0.00025 2.84679 R10 2.01109 -0.00008 -0.00009 -0.00012 -0.00022 2.01087 R11 2.28180 -0.00009 0.00041 0.00005 0.00046 2.28226 R12 2.59743 -0.00009 -0.00026 -0.00012 -0.00038 2.59705 R13 2.27734 -0.00002 -0.00013 -0.00001 -0.00014 2.27720 R14 2.60456 0.00009 0.00098 0.00051 0.00149 2.60605 R15 2.74726 0.00003 0.00017 0.00006 0.00023 2.74749 R16 2.74593 -0.00014 0.00020 -0.00059 -0.00039 2.74554 R17 2.06718 0.00005 -0.00005 0.00001 -0.00003 2.06715 R18 2.06853 0.00004 -0.00012 0.00000 -0.00012 2.06841 R19 2.07045 0.00000 -0.00013 -0.00010 -0.00023 2.07022 R20 2.07032 -0.00001 0.00012 -0.00013 -0.00001 2.07030 R21 2.06692 0.00005 -0.00012 0.00002 -0.00010 2.06682 R22 2.06916 0.00004 -0.00020 0.00002 -0.00018 2.06899 A1 1.64731 0.00001 0.00004 -0.00002 0.00002 1.64733 A2 2.23732 0.00005 0.00038 0.00023 0.00057 2.23789 A3 2.39847 -0.00006 -0.00035 -0.00020 -0.00058 2.39789 A4 1.49386 0.00000 0.00012 0.00006 0.00018 1.49404 A5 1.99751 -0.00004 -0.00068 -0.00083 -0.00152 1.99599 A6 2.01246 0.00007 0.00139 0.00087 0.00226 2.01472 A7 1.95803 0.00002 -0.00015 0.00006 -0.00009 1.95795 A8 2.07840 -0.00016 -0.00143 -0.00004 -0.00146 2.07694 A9 1.89984 0.00008 0.00056 -0.00013 0.00043 1.90026 A10 1.49212 -0.00004 0.00004 -0.00006 -0.00001 1.49211 A11 1.95879 0.00012 -0.00060 0.00091 0.00031 1.95909 A12 2.07276 -0.00022 0.00179 -0.00138 0.00040 2.07317 A13 1.99246 0.00000 0.00002 0.00087 0.00089 1.99335 A14 2.04217 0.00010 -0.00112 -0.00036 -0.00149 2.04068 A15 1.88530 0.00002 -0.00009 0.00007 -0.00002 1.88528 A16 1.64988 0.00003 -0.00021 0.00003 -0.00020 1.64969 A17 2.39296 -0.00004 0.00018 0.00010 0.00020 2.39317 A18 2.24033 0.00001 0.00018 -0.00012 -0.00001 2.24032 A19 2.21628 -0.00002 -0.00137 -0.00024 -0.00162 2.21465 A20 1.93474 -0.00012 0.00145 -0.00022 0.00122 1.93596 A21 2.13145 0.00014 -0.00010 0.00050 0.00039 2.13184 A22 2.25652 0.00020 0.00128 0.00090 0.00217 2.25869 A23 1.89250 -0.00034 -0.00113 -0.00089 -0.00201 1.89049 A24 2.13243 0.00014 -0.00007 -0.00005 -0.00012 2.13230 A25 2.03573 -0.00007 0.00001 -0.00054 -0.00052 2.03521 A26 2.03883 -0.00008 0.00017 -0.00067 -0.00051 2.03832 A27 1.90464 0.00002 0.00014 0.00019 0.00033 1.90497 A28 1.91950 -0.00001 -0.00010 -0.00030 -0.00040 1.91910 A29 1.78798 -0.00005 0.00059 -0.00020 0.00039 1.78837 A30 1.93438 0.00001 -0.00015 0.00009 -0.00005 1.93432 A31 1.95462 0.00003 -0.00034 0.00029 -0.00005 1.95456 A32 1.95695 0.00000 -0.00008 -0.00010 -0.00018 1.95677 A33 1.78799 -0.00005 0.00006 -0.00018 -0.00011 1.78788 A34 1.89949 0.00004 0.00015 0.00028 0.00044 1.89992 A35 1.92457 -0.00003 -0.00014 -0.00053 -0.00066 1.92391 A36 1.95479 0.00002 -0.00019 0.00029 0.00010 1.95489 A37 1.95672 0.00001 0.00013 0.00008 0.00021 1.95693 A38 1.93447 0.00000 -0.00001 0.00003 0.00001 1.93449 D1 0.00274 -0.00004 0.00089 -0.00031 0.00057 0.00331 D2 -1.95895 -0.00006 0.00107 -0.00032 0.00074 -1.95820 D3 2.10040 -0.00020 -0.00039 -0.00016 -0.00055 2.09984 D4 -3.12703 0.00004 0.00042 -0.00046 -0.00003 -3.12706 D5 1.19447 0.00002 0.00060 -0.00047 0.00014 1.19461 D6 -1.02937 -0.00012 -0.00086 -0.00031 -0.00116 -1.03053 D7 -0.00283 0.00004 -0.00092 0.00033 -0.00059 -0.00342 D8 -3.14099 0.00010 -0.00017 0.00011 -0.00006 -3.14104 D9 3.12502 -0.00005 -0.00037 0.00050 0.00013 3.12515 D10 -0.01313 0.00001 0.00038 0.00028 0.00066 -0.01247 D11 -0.00241 0.00004 -0.00078 0.00028 -0.00050 -0.00291 D12 -1.99707 0.00003 -0.00076 -0.00073 -0.00149 -1.99857 D13 2.06489 0.00009 -0.00169 -0.00046 -0.00215 2.06274 D14 1.99839 -0.00001 -0.00148 -0.00060 -0.00208 1.99630 D15 0.00372 -0.00001 -0.00147 -0.00161 -0.00308 0.00065 D16 -2.21751 0.00004 -0.00239 -0.00134 -0.00373 -2.22124 D17 -2.03738 -0.00001 -0.00219 -0.00075 -0.00295 -2.04033 D18 2.25114 -0.00001 -0.00218 -0.00176 -0.00394 2.24720 D19 0.02991 0.00004 -0.00310 -0.00149 -0.00459 0.02532 D20 0.34897 0.00007 -0.00196 0.00251 0.00056 0.34953 D21 -2.85585 0.00008 -0.00065 0.00177 0.00113 -2.85472 D22 2.08623 0.00002 -0.00171 0.00312 0.00140 2.08764 D23 -1.11859 0.00003 -0.00040 0.00238 0.00198 -1.11661 D24 -1.92313 -0.00001 -0.00268 0.00305 0.00037 -1.92275 D25 1.15524 0.00001 -0.00137 0.00232 0.00095 1.15619 D26 0.00274 -0.00004 0.00089 -0.00031 0.00057 0.00331 D27 3.14135 -0.00009 0.00024 -0.00013 0.00011 3.14146 D28 1.96395 0.00007 0.00024 0.00075 0.00100 1.96495 D29 -1.18063 0.00002 -0.00040 0.00094 0.00053 -1.18010 D30 -2.09343 0.00021 -0.00095 0.00137 0.00042 -2.09301 D31 1.04518 0.00016 -0.00159 0.00155 -0.00004 1.04513 D32 2.06862 0.00004 0.01108 0.00357 0.01465 2.08327 D33 -1.11356 0.00013 0.00993 0.00450 0.01443 -1.09913 D34 -2.46368 -0.00007 0.01152 0.00241 0.01393 -2.44975 D35 0.63732 0.00002 0.01037 0.00333 0.01370 0.65103 D36 -0.18678 0.00005 0.01049 0.00339 0.01388 -0.17290 D37 2.91422 0.00014 0.00934 0.00432 0.01366 2.92788 D38 3.13309 -0.00002 0.00105 0.00051 0.00156 3.13465 D39 -0.04679 0.00007 -0.00008 0.00137 0.00130 -0.04549 D40 -3.13703 0.00001 -0.00105 0.00178 0.00073 -3.13630 D41 -0.05324 0.00003 0.00021 0.00115 0.00136 -0.05188 D42 2.95223 0.00003 0.00318 0.00547 0.00865 2.96088 D43 -1.25882 0.00005 0.00306 0.00584 0.00889 -1.24993 D44 0.86657 0.00006 0.00305 0.00572 0.00877 0.87534 D45 -1.17841 0.00003 0.00234 0.00385 0.00619 -1.17222 D46 0.94699 0.00005 0.00219 0.00389 0.00608 0.95307 D47 3.03058 0.00002 0.00237 0.00353 0.00590 3.03648 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.042387 0.001800 NO RMS Displacement 0.008919 0.001200 NO Predicted change in Energy=-4.935292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595808 -0.259037 -0.084083 2 6 0 -0.082056 -0.255246 0.126024 3 6 0 -0.199409 1.318513 0.062236 4 6 0 -1.694635 1.078158 -0.142637 5 1 0 0.500565 -0.667812 -0.726883 6 1 0 0.320450 1.744367 -0.825518 7 6 0 0.202663 2.125386 1.269173 8 6 0 0.395353 -0.900205 1.399026 9 8 0 1.074116 2.959607 1.326048 10 8 0 -0.167778 -1.689249 2.114866 11 8 0 -0.601183 1.833163 2.344878 12 8 0 1.695609 -0.500737 1.626104 13 6 0 2.343865 -1.026370 2.815358 14 1 0 1.854169 -0.614572 3.702605 15 1 0 2.294145 -2.119796 2.815570 16 1 0 3.370619 -0.660234 2.706406 17 6 0 -0.314276 2.539200 3.583040 18 1 0 -1.180939 2.287819 4.204286 19 1 0 0.617788 2.151032 4.003509 20 1 0 -0.238932 3.615417 3.396486 21 1 0 -2.251532 -1.096544 -0.137592 22 1 0 -2.467353 1.797922 -0.273681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528269 0.000000 3 C 2.111872 1.579417 0.000000 4 C 1.342120 2.109634 1.528216 0.000000 5 H 2.230486 1.112253 2.249035 2.865075 0.000000 6 H 2.869738 2.250754 1.113423 2.229512 2.420904 7 C 3.278913 2.656175 1.506454 2.586432 3.446004 8 C 2.564260 1.504801 2.657717 3.264765 2.141159 9 O 4.413233 3.621059 2.431517 3.655525 4.207333 10 O 2.986662 2.453407 3.641555 3.884089 3.092823 11 O 3.356550 3.090996 2.374183 2.820177 4.111501 12 O 3.717067 2.338932 3.057196 4.137041 2.644352 13 C 4.951422 3.703004 4.421131 5.430308 4.009213 14 H 5.134954 4.082894 4.605029 5.499567 4.632003 15 H 5.196359 4.044322 5.061682 5.906629 4.227784 16 H 5.710795 4.329359 4.863350 6.065958 4.474902 17 C 4.787509 4.451271 3.728181 4.233285 5.433629 18 H 5.004867 4.930207 4.365723 4.541244 5.989961 19 H 5.236110 4.616801 4.110297 4.867123 5.507834 20 H 5.382087 5.069769 4.049019 4.591529 5.991250 21 H 1.065014 2.341773 3.175475 2.244881 2.846948 22 H 2.242012 3.172523 2.342274 1.064108 3.885070 6 7 8 9 10 6 H 0.000000 7 C 2.132318 0.000000 8 C 3.456583 3.034501 0.000000 9 O 2.583420 1.207720 3.919719 0.000000 10 O 4.546860 3.924776 1.205045 4.876104 0.000000 11 O 3.302833 1.374301 3.059252 2.261308 3.556421 12 O 3.597500 3.041843 1.379061 3.528493 2.263551 13 C 5.002716 4.112056 2.412180 4.440531 2.690436 14 H 5.331116 4.019508 2.741571 4.362484 2.786417 15 H 5.664340 4.978676 2.664472 5.432079 2.595655 16 H 5.249774 4.456598 3.258687 4.503617 3.732164 17 C 4.524381 2.406751 4.135577 2.682981 4.478479 18 H 5.277162 3.248942 4.529644 3.717637 4.605348 19 H 4.855234 2.765788 4.017818 2.833871 4.351074 20 H 4.651780 2.634513 4.978254 2.537892 5.457755 21 H 3.893469 4.287528 3.066878 5.445597 3.125203 22 H 2.842400 3.101067 4.274684 4.055940 4.811815 11 12 13 14 15 11 O 0.000000 12 O 3.352459 0.000000 13 C 4.131778 1.452876 0.000000 14 H 3.723384 2.085655 1.093886 0.000000 15 H 4.922435 2.096289 1.094556 1.801697 0.000000 16 H 4.703503 1.999537 1.095514 1.814970 1.816875 17 C 1.453908 4.136478 4.513130 3.829195 5.394360 18 H 2.000057 4.764199 5.033608 4.229355 5.782025 19 H 2.082784 3.720972 3.806170 3.044297 4.739340 20 H 2.100841 4.880515 5.343664 4.729439 6.296556 21 H 4.179652 4.364119 5.462830 5.642357 5.516465 22 H 3.215694 5.120866 6.377037 6.348743 6.896655 16 17 18 19 20 16 H 0.000000 17 C 4.958156 0.000000 18 H 5.625952 1.095556 0.000000 19 H 4.142918 1.093715 1.815060 0.000000 20 H 5.637931 1.094862 1.817260 1.801908 0.000000 21 H 6.315637 5.551098 5.608206 5.994036 6.224374 22 H 7.000384 4.478787 4.684768 5.285560 4.662539 21 22 21 H 0.000000 22 H 2.905689 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.104863 2.443183 -0.476968 2 6 0 0.531228 1.444836 0.489622 3 6 0 -0.949958 1.010474 0.824248 4 6 0 -1.363563 2.076917 -0.189199 5 1 0 1.039404 1.911126 1.362226 6 1 0 -1.231086 1.246146 1.875504 7 6 0 -1.373373 -0.406029 0.535036 8 6 0 1.461747 0.441810 -0.136873 9 8 0 -1.768729 -1.221795 1.333038 10 8 0 2.033805 0.486535 -1.196535 11 8 0 -1.306084 -0.673173 -0.811371 12 8 0 1.654712 -0.588857 0.758838 13 6 0 2.536431 -1.664627 0.339147 14 1 0 2.070776 -2.208078 -0.488146 15 1 0 3.506987 -1.256800 0.039564 16 1 0 2.608368 -2.278040 1.243967 17 6 0 -1.681137 -2.014455 -1.228681 18 1 0 -1.730750 -1.917196 -2.318783 19 1 0 -0.900811 -2.713533 -0.914685 20 1 0 -2.648008 -2.289496 -0.794819 21 1 0 0.381430 3.138111 -1.121056 22 1 0 -2.345017 2.353423 -0.493533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1000528 0.9181012 0.6625026 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.1727487229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000800 0.001511 -0.002916 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205783613311 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9948 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 -0.000141933 0.000148242 -0.000010212 2 6 0.000151141 0.000028924 0.000043271 3 6 -0.000091116 -0.000007876 -0.000175334 4 6 0.000007703 -0.000164985 0.000008368 5 1 0.000039060 -0.000038323 0.000025255 6 1 -0.000007013 0.000044390 0.000030862 7 6 0.000406458 0.000325177 0.000014775 8 6 0.000032739 0.000057307 0.000278200 9 8 -0.000262548 -0.000277510 0.000051155 10 8 0.000078782 0.000058634 -0.000136433 11 8 -0.000030557 -0.000059975 -0.000074016 12 8 -0.000129298 -0.000089703 -0.000068925 13 6 -0.000089269 0.000055804 -0.000029687 14 1 -0.000040375 -0.000002310 0.000074331 15 1 0.000017222 -0.000069170 -0.000007287 16 1 0.000040347 0.000037896 -0.000047468 17 6 0.000004049 -0.000073440 0.000032155 18 1 -0.000008778 -0.000022418 -0.000034402 19 1 0.000091931 0.000008788 0.000035938 20 1 -0.000027700 0.000067535 -0.000012486 21 1 -0.000018059 -0.000008728 0.000000229 22 1 -0.000022785 -0.000018260 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406458 RMS 0.000107622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378725 RMS 0.000070307 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -6.28D-06 DEPred=-4.94D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 7.6500D-01 1.2225D-01 Trust test= 1.27D+00 RLast= 4.08D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00109 0.00137 0.00661 0.00946 0.01242 Eigenvalues --- 0.01294 0.01296 0.01359 0.01466 0.03284 Eigenvalues --- 0.03627 0.03703 0.03851 0.04787 0.06369 Eigenvalues --- 0.06706 0.07546 0.09233 0.10373 0.10509 Eigenvalues --- 0.10941 0.11034 0.11501 0.13993 0.15672 Eigenvalues --- 0.15993 0.16001 0.16013 0.16019 0.16138 Eigenvalues --- 0.16732 0.18774 0.20196 0.23823 0.24541 Eigenvalues --- 0.25055 0.25164 0.25715 0.26020 0.27947 Eigenvalues --- 0.28440 0.30035 0.31841 0.32405 0.33596 Eigenvalues --- 0.36902 0.37082 0.37194 0.37228 0.37230 Eigenvalues --- 0.37235 0.37253 0.38079 0.40753 0.40866 Eigenvalues --- 0.41131 0.49450 0.57337 0.81094 0.89936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.05489860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41238 -0.34394 -0.08537 0.01447 0.00246 Iteration 1 RMS(Cart)= 0.01268385 RMS(Int)= 0.00010874 Iteration 2 RMS(Cart)= 0.00011827 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88801 0.00012 -0.00030 0.00029 -0.00001 2.88800 R2 2.53624 -0.00012 -0.00034 0.00033 0.00000 2.53624 R3 2.01258 0.00002 -0.00004 0.00004 0.00000 2.01258 R4 2.98466 -0.00005 -0.00055 0.00058 0.00003 2.98469 R5 2.10185 0.00002 0.00012 0.00015 0.00028 2.10213 R6 2.84366 0.00000 -0.00043 0.00039 -0.00003 2.84363 R7 2.88791 0.00007 -0.00004 0.00000 -0.00004 2.88787 R8 2.10406 -0.00001 -0.00003 -0.00013 -0.00016 2.10391 R9 2.84679 0.00004 -0.00011 0.00064 0.00053 2.84731 R10 2.01087 0.00000 -0.00010 -0.00001 -0.00011 2.01077 R11 2.28226 -0.00038 0.00020 -0.00024 -0.00005 2.28221 R12 2.59705 -0.00004 -0.00020 0.00002 -0.00017 2.59688 R13 2.27720 -0.00016 -0.00009 -0.00020 -0.00029 2.27691 R14 2.60605 -0.00022 0.00064 0.00025 0.00089 2.60694 R15 2.74749 0.00002 0.00011 0.00026 0.00037 2.74786 R16 2.74554 -0.00005 -0.00017 0.00010 -0.00007 2.74547 R17 2.06715 0.00008 -0.00001 0.00014 0.00012 2.06727 R18 2.06841 0.00007 -0.00005 0.00011 0.00006 2.06847 R19 2.07022 0.00006 -0.00011 0.00009 -0.00001 2.07021 R20 2.07030 -0.00001 0.00000 -0.00001 -0.00002 2.07029 R21 2.06682 0.00009 -0.00004 0.00012 0.00008 2.06690 R22 2.06899 0.00007 -0.00008 0.00007 -0.00001 2.06898 A1 1.64733 -0.00001 0.00002 0.00010 0.00012 1.64746 A2 2.23789 0.00001 0.00025 0.00006 0.00031 2.23820 A3 2.39789 0.00000 -0.00029 -0.00014 -0.00043 2.39746 A4 1.49404 -0.00001 0.00007 -0.00019 -0.00012 1.49392 A5 1.99599 0.00001 -0.00068 0.00016 -0.00052 1.99547 A6 2.01472 -0.00001 0.00100 0.00004 0.00105 2.01576 A7 1.95795 0.00001 0.00001 0.00011 0.00012 1.95806 A8 2.07694 -0.00002 -0.00064 0.00033 -0.00032 2.07662 A9 1.90026 0.00001 0.00016 -0.00036 -0.00020 1.90007 A10 1.49211 -0.00001 0.00000 0.00011 0.00011 1.49222 A11 1.95909 0.00009 0.00011 0.00044 0.00055 1.95965 A12 2.07317 -0.00016 0.00029 -0.00030 -0.00001 2.07316 A13 1.99335 0.00001 0.00037 0.00014 0.00051 1.99386 A14 2.04068 0.00007 -0.00068 -0.00025 -0.00093 2.03975 A15 1.88528 0.00000 -0.00004 -0.00008 -0.00012 1.88515 A16 1.64969 0.00003 -0.00009 -0.00002 -0.00012 1.64957 A17 2.39317 -0.00004 0.00009 0.00003 0.00012 2.39329 A18 2.24032 0.00001 0.00000 0.00000 -0.00001 2.24032 A19 2.21465 0.00016 -0.00076 -0.00012 -0.00087 2.21378 A20 1.93596 -0.00017 0.00059 0.00026 0.00085 1.93681 A21 2.13184 0.00002 0.00015 -0.00011 0.00005 2.13189 A22 2.25869 -0.00001 0.00098 0.00022 0.00119 2.25989 A23 1.89049 -0.00003 -0.00087 0.00015 -0.00072 1.88976 A24 2.13230 0.00004 -0.00008 -0.00045 -0.00053 2.13177 A25 2.03521 0.00002 -0.00025 0.00012 -0.00012 2.03508 A26 2.03832 -0.00001 -0.00023 0.00021 -0.00002 2.03830 A27 1.90497 0.00005 0.00015 0.00050 0.00065 1.90562 A28 1.91910 0.00001 -0.00017 -0.00005 -0.00022 1.91888 A29 1.78837 -0.00008 0.00017 0.00001 0.00019 1.78856 A30 1.93432 -0.00001 -0.00002 -0.00018 -0.00020 1.93412 A31 1.95456 0.00003 -0.00003 0.00001 -0.00002 1.95454 A32 1.95677 0.00001 -0.00008 -0.00025 -0.00033 1.95644 A33 1.78788 -0.00007 -0.00005 -0.00022 -0.00028 1.78760 A34 1.89992 0.00006 0.00020 0.00051 0.00070 1.90062 A35 1.92391 -0.00001 -0.00029 -0.00033 -0.00062 1.92328 A36 1.95489 0.00003 0.00004 0.00017 0.00020 1.95509 A37 1.95693 0.00000 0.00010 -0.00005 0.00005 1.95697 A38 1.93449 0.00000 0.00001 -0.00007 -0.00006 1.93443 D1 0.00331 -0.00003 0.00049 0.00070 0.00119 0.00450 D2 -1.95820 -0.00004 0.00052 0.00065 0.00117 -1.95704 D3 2.09984 -0.00005 -0.00001 0.00097 0.00096 2.10081 D4 -3.12706 0.00001 0.00125 -0.00047 0.00079 -3.12627 D5 1.19461 0.00000 0.00128 -0.00051 0.00077 1.19538 D6 -1.03053 -0.00001 0.00075 -0.00019 0.00057 -1.02996 D7 -0.00342 0.00003 -0.00051 -0.00072 -0.00123 -0.00465 D8 -3.14104 0.00007 -0.00058 -0.00092 -0.00150 3.14064 D9 3.12515 -0.00002 -0.00139 0.00063 -0.00075 3.12440 D10 -0.01247 0.00002 -0.00146 0.00043 -0.00103 -0.01350 D11 -0.00291 0.00002 -0.00043 -0.00061 -0.00104 -0.00395 D12 -1.99857 0.00001 -0.00084 -0.00085 -0.00169 -2.00026 D13 2.06274 0.00006 -0.00116 -0.00090 -0.00206 2.06068 D14 1.99630 0.00003 -0.00114 -0.00051 -0.00164 1.99466 D15 0.00065 0.00002 -0.00155 -0.00074 -0.00229 -0.00165 D16 -2.22124 0.00007 -0.00187 -0.00079 -0.00266 -2.22390 D17 -2.04033 0.00004 -0.00151 -0.00061 -0.00213 -2.04245 D18 2.24720 0.00003 -0.00192 -0.00085 -0.00278 2.24442 D19 0.02532 0.00008 -0.00224 -0.00090 -0.00314 0.02218 D20 0.34953 0.00005 0.00051 0.00443 0.00494 0.35446 D21 -2.85472 0.00002 0.00086 0.00288 0.00375 -2.85097 D22 2.08764 0.00002 0.00087 0.00440 0.00527 2.09291 D23 -1.11661 0.00000 0.00123 0.00286 0.00408 -1.11252 D24 -1.92275 0.00003 0.00046 0.00450 0.00495 -1.91780 D25 1.15619 0.00001 0.00081 0.00295 0.00376 1.15995 D26 0.00331 -0.00003 0.00049 0.00070 0.00119 0.00450 D27 3.14146 -0.00006 0.00055 0.00087 0.00143 -3.14030 D28 1.96495 0.00007 0.00065 0.00125 0.00190 1.96684 D29 -1.18010 0.00004 0.00071 0.00142 0.00214 -1.17796 D30 -2.09301 0.00015 0.00030 0.00102 0.00132 -2.09168 D31 1.04513 0.00011 0.00036 0.00120 0.00157 1.04670 D32 2.08327 0.00001 0.00683 0.01129 0.01812 2.10139 D33 -1.09913 0.00010 0.00671 0.01219 0.01890 -1.08023 D34 -2.44975 -0.00005 0.00656 0.01109 0.01765 -2.43210 D35 0.65103 0.00004 0.00644 0.01199 0.01843 0.66946 D36 -0.17290 0.00002 0.00646 0.01099 0.01745 -0.15545 D37 2.92788 0.00011 0.00634 0.01189 0.01823 2.94611 D38 3.13465 -0.00004 0.00073 -0.00090 -0.00017 3.13448 D39 -0.04549 0.00005 0.00059 -0.00005 0.00054 -0.04495 D40 -3.13630 0.00001 0.00030 0.00019 0.00049 -3.13581 D41 -0.05188 -0.00001 0.00068 -0.00120 -0.00052 -0.05240 D42 2.96088 0.00002 0.00384 0.00677 0.01062 2.97149 D43 -1.24993 0.00004 0.00394 0.00707 0.01101 -1.23891 D44 0.87534 0.00007 0.00390 0.00711 0.01100 0.88635 D45 -1.17222 0.00003 0.00275 0.00476 0.00751 -1.16471 D46 0.95307 0.00005 0.00270 0.00483 0.00754 0.96061 D47 3.03648 0.00002 0.00262 0.00452 0.00715 3.04363 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.059790 0.001800 NO RMS Displacement 0.012687 0.001200 NO Predicted change in Energy=-3.029114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598237 -0.256365 -0.086048 2 6 0 -0.084806 -0.255959 0.126355 3 6 0 -0.198210 1.317940 0.058648 4 6 0 -1.693484 1.080866 -0.149499 5 1 0 0.497631 -0.672203 -0.725080 6 1 0 0.325293 1.741090 -0.828150 7 6 0 0.201538 2.126697 1.265445 8 6 0 0.390480 -0.898538 1.401332 9 8 0 1.063326 2.971133 1.318154 10 8 0 -0.171738 -1.687891 2.117287 11 8 0 -0.590765 1.822037 2.346134 12 8 0 1.690233 -0.496665 1.629926 13 6 0 2.337478 -1.019828 2.820773 14 1 0 1.841330 -0.614019 3.707275 15 1 0 2.296052 -2.113627 2.818260 16 1 0 3.361984 -0.646017 2.716908 17 6 0 -0.303514 2.528890 3.583980 18 1 0 -1.156868 2.256179 4.214568 19 1 0 0.642000 2.159771 3.991481 20 1 0 -0.254067 3.607176 3.400780 21 1 0 -2.256373 -1.092075 -0.137974 22 1 0 -2.463841 1.802188 -0.285335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528263 0.000000 3 C 2.111741 1.579431 0.000000 4 C 1.342119 2.109749 1.528193 0.000000 5 H 2.230234 1.112399 2.249242 2.864529 0.000000 6 H 2.870629 2.251104 1.113339 2.229781 2.421633 7 C 3.277912 2.656421 1.506733 2.585911 3.447274 8 C 2.565089 1.504783 2.657467 3.265888 2.141106 9 O 4.412759 3.626667 2.431229 3.650632 4.215295 10 O 2.989791 2.453935 3.643310 3.888450 3.091719 11 O 3.354141 3.082448 2.375038 2.827279 4.103437 12 O 3.717034 2.338681 3.054164 4.135758 2.645594 13 C 4.952003 3.702816 4.418620 5.429925 4.009857 14 H 5.133014 4.081813 4.604853 5.499296 4.631920 15 H 5.200953 4.045463 5.060875 5.910058 4.226971 16 H 5.710708 4.329373 4.857824 6.062687 4.478000 17 C 4.785714 4.445041 3.729002 4.238827 5.427414 18 H 5.000298 4.916670 4.367034 4.551307 5.976027 19 H 5.242386 4.615539 4.108747 4.875063 5.503350 20 H 5.375100 5.066983 4.051365 4.588969 5.991732 21 H 1.065012 2.341935 3.175353 2.244694 2.847019 22 H 2.242014 3.172580 2.342201 1.064052 3.884109 6 7 8 9 10 6 H 0.000000 7 C 2.132405 0.000000 8 C 3.455789 3.034174 0.000000 9 O 2.581535 1.207696 3.928612 0.000000 10 O 4.547587 3.926328 1.204889 4.885744 0.000000 11 O 3.304814 1.374209 3.042536 2.261235 3.542252 12 O 3.593431 3.038270 1.379534 3.537772 2.263510 13 C 4.998620 4.108760 2.412535 4.450741 2.690235 14 H 5.330572 4.020321 2.739214 4.377956 2.780954 15 H 5.660305 4.977808 2.667458 5.442859 2.600500 16 H 5.242825 4.447821 3.259500 4.508227 3.732592 17 C 4.525806 2.406749 4.122238 2.682871 4.466519 18 H 5.281205 3.249516 4.501202 3.718822 4.574358 19 H 4.848138 2.761589 4.015643 2.825332 4.356521 20 H 4.658517 2.638001 4.971387 2.545075 5.449024 21 H 3.894633 4.286187 3.068021 5.445215 3.128402 22 H 2.842120 3.100721 4.276203 4.047038 4.817362 11 12 13 14 15 11 O 0.000000 12 O 3.330508 0.000000 13 C 4.108052 1.452839 0.000000 14 H 3.701643 2.086141 1.093952 0.000000 15 H 4.903679 2.096121 1.094586 1.801651 0.000000 16 H 4.674719 1.999647 1.095507 1.815005 1.816690 17 C 1.454103 4.116714 4.488956 3.807024 5.375596 18 H 1.999999 4.729112 4.988521 4.181456 5.741736 19 H 2.083492 3.705723 3.788807 3.035305 4.730145 20 H 2.100563 4.874190 5.334949 4.722617 6.290471 21 H 4.175774 4.365281 5.464693 5.639650 5.523356 22 H 3.230083 5.119500 6.376860 6.349290 6.900905 16 17 18 19 20 16 H 0.000000 17 C 4.926229 0.000000 18 H 5.575460 1.095548 0.000000 19 H 4.110390 1.093755 1.815210 0.000000 20 H 5.624337 1.094855 1.817276 1.801900 0.000000 21 H 6.317852 5.547791 5.600387 6.002288 6.214094 22 H 6.996243 4.490736 4.707803 5.297666 4.661386 21 22 21 H 0.000000 22 H 2.905429 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.125732 2.442620 -0.481303 2 6 0 0.516320 1.451052 0.488311 3 6 0 -0.962090 1.005162 0.820107 4 6 0 -1.382155 2.067656 -0.194795 5 1 0 1.018567 1.923453 1.361247 6 1 0 -1.247585 1.238348 1.870650 7 6 0 -1.374122 -0.414717 0.529563 8 6 0 1.456525 0.453929 -0.133085 9 8 0 -1.780954 -1.227745 1.324550 10 8 0 2.035272 0.501397 -1.188811 11 8 0 -1.279750 -0.689160 -0.813652 12 8 0 1.650773 -0.575282 0.764749 13 6 0 2.541872 -1.645583 0.351058 14 1 0 2.088678 -2.188171 -0.483774 15 1 0 3.514016 -1.232208 0.064397 16 1 0 2.606421 -2.262208 1.254243 17 6 0 -1.641270 -2.034565 -1.230314 18 1 0 -1.659179 -1.946319 -2.322155 19 1 0 -0.870299 -2.730678 -0.887779 20 1 0 -2.620298 -2.306323 -0.822442 21 1 0 0.356036 3.140169 -1.125955 22 1 0 -2.365171 2.336920 -0.500382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0995626 0.9210352 0.6632009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2979733917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000963 0.002933 -0.004238 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205787655387 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9948 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 -0.000155143 0.000114512 -0.000026671 2 6 0.000099076 0.000045066 0.000074172 3 6 -0.000037353 0.000006327 -0.000058840 4 6 0.000054557 -0.000152613 0.000064762 5 1 0.000017001 -0.000008208 0.000077307 6 1 -0.000010246 0.000034993 0.000008593 7 6 0.000373804 0.000264748 -0.000115529 8 6 0.000382409 0.000138528 0.000204901 9 8 -0.000214187 -0.000223569 0.000073436 10 8 -0.000068685 -0.000003764 -0.000101571 11 8 -0.000075468 0.000012477 0.000017665 12 8 -0.000229206 -0.000150725 -0.000063978 13 6 -0.000105023 0.000036240 -0.000011568 14 1 -0.000045202 -0.000005246 0.000035672 15 1 -0.000003484 -0.000042920 -0.000025444 16 1 0.000028323 0.000049759 -0.000066653 17 6 0.000009669 -0.000105625 -0.000049955 18 1 -0.000014883 -0.000024262 -0.000038720 19 1 0.000076480 0.000014134 0.000017328 20 1 -0.000029957 0.000042018 -0.000018496 21 1 -0.000001611 -0.000034855 -0.000003839 22 1 -0.000050871 -0.000007014 0.000007428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382409 RMS 0.000109136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388840 RMS 0.000072709 Search for a local minimum. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -4.04D-06 DEPred=-3.03D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 7.6500D-01 1.5581D-01 Trust test= 1.33D+00 RLast= 5.19D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00105 0.00121 0.00632 0.00832 0.01255 Eigenvalues --- 0.01294 0.01302 0.01362 0.01468 0.03290 Eigenvalues --- 0.03622 0.03637 0.03850 0.04665 0.06305 Eigenvalues --- 0.06754 0.07557 0.08841 0.10380 0.10496 Eigenvalues --- 0.10930 0.11031 0.12362 0.13952 0.15640 Eigenvalues --- 0.15991 0.16003 0.16012 0.16053 0.16163 Eigenvalues --- 0.16614 0.19313 0.20182 0.24017 0.24535 Eigenvalues --- 0.25100 0.25473 0.25786 0.26201 0.28081 Eigenvalues --- 0.28544 0.29847 0.31816 0.32402 0.33665 Eigenvalues --- 0.36910 0.37102 0.37193 0.37210 0.37231 Eigenvalues --- 0.37235 0.37246 0.37720 0.40924 0.41051 Eigenvalues --- 0.41382 0.52390 0.57270 0.81197 0.87211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.01026250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56937 -0.48394 -0.23454 0.13869 0.01042 Iteration 1 RMS(Cart)= 0.01065057 RMS(Int)= 0.00008059 Iteration 2 RMS(Cart)= 0.00008480 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88800 0.00009 0.00010 -0.00006 0.00003 2.88803 R2 2.53624 -0.00011 -0.00010 -0.00028 -0.00038 2.53586 R3 2.01258 0.00003 0.00002 0.00003 0.00005 2.01263 R4 2.98469 -0.00003 0.00004 -0.00030 -0.00026 2.98443 R5 2.10213 -0.00005 0.00012 -0.00005 0.00007 2.10220 R6 2.84363 -0.00005 0.00007 -0.00050 -0.00043 2.84320 R7 2.88787 0.00006 0.00009 -0.00010 -0.00001 2.88785 R8 2.10391 0.00000 -0.00004 -0.00018 -0.00022 2.10368 R9 2.84731 -0.00007 0.00027 -0.00020 0.00007 2.84738 R10 2.01077 0.00003 -0.00004 0.00004 0.00000 2.01076 R11 2.28221 -0.00031 -0.00004 -0.00019 -0.00023 2.28198 R12 2.59688 -0.00002 -0.00013 0.00005 -0.00008 2.59680 R13 2.27691 -0.00003 -0.00017 0.00009 -0.00008 2.27683 R14 2.60694 -0.00039 0.00041 -0.00045 -0.00005 2.60690 R15 2.74786 -0.00010 0.00017 -0.00019 -0.00002 2.74783 R16 2.74547 -0.00013 -0.00016 -0.00013 -0.00029 2.74518 R17 2.06727 0.00005 0.00009 0.00007 0.00015 2.06742 R18 2.06847 0.00004 0.00004 0.00007 0.00011 2.06858 R19 2.07021 0.00005 -0.00001 0.00011 0.00010 2.07031 R20 2.07029 0.00000 -0.00001 -0.00001 -0.00002 2.07026 R21 2.06690 0.00007 0.00007 0.00010 0.00016 2.06706 R22 2.06898 0.00004 0.00001 0.00004 0.00004 2.06902 A1 1.64746 -0.00002 0.00006 -0.00008 -0.00002 1.64744 A2 2.23820 -0.00001 0.00018 -0.00010 0.00009 2.23829 A3 2.39746 0.00003 -0.00025 0.00017 -0.00007 2.39739 A4 1.49392 0.00000 -0.00006 0.00006 0.00000 1.49392 A5 1.99547 0.00002 -0.00019 -0.00004 -0.00023 1.99524 A6 2.01576 -0.00004 0.00060 -0.00050 0.00011 2.01587 A7 1.95806 -0.00001 0.00002 0.00014 0.00016 1.95822 A8 2.07662 0.00005 -0.00031 0.00097 0.00066 2.07728 A9 1.90007 -0.00001 -0.00006 -0.00048 -0.00055 1.89952 A10 1.49222 -0.00002 0.00002 -0.00005 -0.00004 1.49218 A11 1.95965 0.00006 0.00036 0.00045 0.00080 1.96045 A12 2.07316 -0.00008 -0.00012 -0.00027 -0.00038 2.07278 A13 1.99386 0.00003 0.00035 0.00006 0.00041 1.99426 A14 2.03975 0.00002 -0.00049 -0.00014 -0.00064 2.03911 A15 1.88515 -0.00001 -0.00006 -0.00002 -0.00008 1.88508 A16 1.64957 0.00004 -0.00002 0.00008 0.00006 1.64963 A17 2.39329 -0.00006 0.00002 -0.00016 -0.00014 2.39315 A18 2.24032 0.00002 0.00000 0.00008 0.00008 2.24040 A19 2.21378 0.00020 -0.00044 0.00048 0.00003 2.21381 A20 1.93681 -0.00022 0.00041 -0.00057 -0.00016 1.93666 A21 2.13189 0.00002 0.00007 0.00009 0.00016 2.13205 A22 2.25989 -0.00016 0.00080 -0.00076 0.00003 2.25992 A23 1.88976 0.00005 -0.00058 0.00037 -0.00021 1.88956 A24 2.13177 0.00011 -0.00028 0.00038 0.00010 2.13187 A25 2.03508 -0.00002 -0.00008 -0.00017 -0.00024 2.03484 A26 2.03830 -0.00009 -0.00016 -0.00013 -0.00029 2.03801 A27 1.90562 0.00002 0.00037 0.00018 0.00055 1.90616 A28 1.91888 -0.00003 -0.00017 -0.00025 -0.00042 1.91846 A29 1.78856 -0.00011 -0.00003 -0.00028 -0.00031 1.78825 A30 1.93412 0.00001 -0.00006 -0.00003 -0.00009 1.93404 A31 1.95454 0.00005 0.00004 0.00031 0.00035 1.95489 A32 1.95644 0.00004 -0.00013 0.00004 -0.00009 1.95635 A33 1.78760 -0.00008 -0.00029 -0.00020 -0.00049 1.78711 A34 1.90062 0.00005 0.00044 0.00034 0.00077 1.90140 A35 1.92328 -0.00003 -0.00037 -0.00041 -0.00078 1.92250 A36 1.95509 0.00004 0.00015 0.00030 0.00045 1.95554 A37 1.95697 0.00001 0.00005 -0.00001 0.00004 1.95701 A38 1.93443 0.00000 0.00001 -0.00003 -0.00003 1.93440 D1 0.00450 -0.00003 0.00014 -0.00052 -0.00038 0.00412 D2 -1.95704 -0.00003 0.00017 -0.00069 -0.00053 -1.95757 D3 2.10081 0.00001 -0.00013 0.00051 0.00038 2.10119 D4 -3.12627 -0.00001 -0.00061 0.00023 -0.00038 -3.12666 D5 1.19538 -0.00001 -0.00058 0.00005 -0.00053 1.19484 D6 -1.02996 0.00004 -0.00088 0.00125 0.00038 -1.02959 D7 -0.00465 0.00004 -0.00014 0.00053 0.00039 -0.00426 D8 3.14064 0.00004 0.00046 -0.00029 0.00016 3.14080 D9 3.12440 0.00001 0.00073 -0.00033 0.00040 3.12479 D10 -0.01350 0.00001 0.00133 -0.00116 0.00017 -0.01333 D11 -0.00395 0.00003 -0.00012 0.00045 0.00033 -0.00362 D12 -2.00026 0.00001 -0.00054 0.00037 -0.00017 -2.00043 D13 2.06068 0.00003 -0.00071 0.00020 -0.00051 2.06017 D14 1.99466 0.00005 -0.00035 0.00045 0.00010 1.99476 D15 -0.00165 0.00002 -0.00077 0.00036 -0.00041 -0.00206 D16 -2.22390 0.00004 -0.00093 0.00019 -0.00074 -2.22464 D17 -2.04245 0.00007 -0.00072 0.00081 0.00008 -2.04237 D18 2.24442 0.00004 -0.00115 0.00072 -0.00042 2.24400 D19 0.02218 0.00006 -0.00131 0.00055 -0.00076 0.02142 D20 0.35446 0.00001 0.00076 0.00498 0.00574 0.36020 D21 -2.85097 -0.00001 -0.00044 0.00494 0.00450 -2.84647 D22 2.09291 0.00001 0.00089 0.00530 0.00619 2.09910 D23 -1.11252 -0.00001 -0.00031 0.00526 0.00495 -1.10757 D24 -1.91780 0.00003 0.00057 0.00590 0.00647 -1.91134 D25 1.15995 0.00002 -0.00063 0.00586 0.00523 1.16518 D26 0.00450 -0.00003 0.00014 -0.00052 -0.00038 0.00412 D27 -3.14030 -0.00004 -0.00038 0.00020 -0.00018 -3.14048 D28 1.96684 0.00003 0.00057 -0.00004 0.00053 1.96737 D29 -1.17796 0.00002 0.00005 0.00067 0.00073 -1.17723 D30 -2.09168 0.00006 0.00036 -0.00015 0.00021 -2.09148 D31 1.04670 0.00006 -0.00016 0.00056 0.00040 1.04710 D32 2.10139 0.00002 0.01010 0.00104 0.01115 2.11254 D33 -1.08023 0.00006 0.01139 0.00096 0.01235 -1.06788 D34 -2.43210 -0.00005 0.00973 0.00072 0.01045 -2.42165 D35 0.66946 0.00000 0.01102 0.00064 0.01165 0.68111 D36 -0.15545 0.00000 0.00975 0.00066 0.01041 -0.14505 D37 2.94611 0.00005 0.01103 0.00058 0.01161 2.95772 D38 3.13448 -0.00002 -0.00035 0.00041 0.00006 3.13454 D39 -0.04495 0.00003 0.00085 0.00035 0.00120 -0.04376 D40 -3.13581 0.00001 0.00045 0.00061 0.00106 -3.13475 D41 -0.05240 -0.00001 -0.00059 0.00053 -0.00007 -0.05247 D42 2.97149 0.00002 0.00617 0.00514 0.01130 2.98280 D43 -1.23891 0.00005 0.00639 0.00553 0.01191 -1.22700 D44 0.88635 0.00006 0.00644 0.00544 0.01189 0.89823 D45 -1.16471 0.00003 0.00436 0.00361 0.00797 -1.15673 D46 0.96061 0.00004 0.00442 0.00353 0.00795 0.96855 D47 3.04363 0.00002 0.00417 0.00332 0.00749 3.05111 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.047672 0.001800 NO RMS Displacement 0.010659 0.001200 NO Predicted change in Energy=-2.054356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599599 -0.254619 -0.087125 2 6 0 -0.086330 -0.255882 0.126555 3 6 0 -0.197513 1.317900 0.055774 4 6 0 -1.692992 1.082441 -0.152679 5 1 0 0.496043 -0.674733 -0.723692 6 1 0 0.327167 1.739445 -0.830946 7 6 0 0.201842 2.127896 1.261914 8 6 0 0.387152 -0.897473 1.402434 9 8 0 1.057462 2.978572 1.311887 10 8 0 -0.174412 -1.689320 2.116073 11 8 0 -0.582199 1.814555 2.346086 12 8 0 1.685211 -0.492132 1.634360 13 6 0 2.330934 -1.015015 2.825967 14 1 0 1.826716 -0.618412 3.712182 15 1 0 2.299436 -2.109173 2.817574 16 1 0 3.352560 -0.631490 2.728792 17 6 0 -0.294284 2.521748 3.583569 18 1 0 -1.135851 2.230952 4.221846 19 1 0 0.662415 2.169180 3.979693 20 1 0 -0.267049 3.601368 3.403462 21 1 0 -2.258882 -1.089503 -0.138353 22 1 0 -2.462387 1.804477 -0.290153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528281 0.000000 3 C 2.111654 1.579292 0.000000 4 C 1.341919 2.109607 1.528186 0.000000 5 H 2.230118 1.112435 2.249260 2.864540 0.000000 6 H 2.870886 2.251470 1.113222 2.229965 2.422452 7 C 3.277418 2.656028 1.506768 2.585429 3.447305 8 C 2.565001 1.504557 2.657669 3.265798 2.140534 9 O 4.412565 3.629734 2.431175 3.647638 4.219646 10 O 2.990586 2.453709 3.645372 3.890498 3.089201 11 O 3.352178 3.075536 2.374906 2.830844 4.096669 12 O 3.716167 2.338300 3.051688 4.133406 2.647239 13 C 4.951101 3.702199 4.416956 5.428041 4.010324 14 H 5.129007 4.080183 4.606096 5.497126 4.631505 15 H 5.203760 4.045757 5.060348 5.911707 4.224974 16 H 5.709229 4.328820 4.852645 6.057889 4.481206 17 C 4.783937 4.439530 3.728800 4.241172 5.421679 18 H 4.996034 4.904820 4.366956 4.556967 5.963592 19 H 5.246953 4.613917 4.106251 4.879082 5.498850 20 H 5.369220 5.064500 4.052910 4.585242 5.991723 21 H 1.065040 2.342025 3.175298 2.244499 2.846799 22 H 2.241762 3.172439 2.342238 1.064051 3.884166 6 7 8 9 10 6 H 0.000000 7 C 2.132291 0.000000 8 C 3.456142 3.034294 0.000000 9 O 2.580795 1.207573 3.934621 0.000000 10 O 4.548948 3.929668 1.204847 4.894226 0.000000 11 O 3.305469 1.374166 3.030712 2.261192 3.535016 12 O 3.591929 3.033752 1.379509 3.541730 2.263516 13 C 4.997514 4.105751 2.412167 4.456783 2.689869 14 H 5.333681 4.023213 2.735900 4.392205 2.774692 15 H 5.658039 4.977222 2.669769 5.449289 2.605437 16 H 5.238900 4.437676 3.259388 4.506400 3.732822 17 C 4.526162 2.406521 4.112514 2.682619 4.461054 18 H 5.283249 3.249807 4.478355 3.719869 4.552711 19 H 4.841417 2.756838 4.015270 2.815736 4.365934 20 H 4.663697 2.641441 4.967057 2.552820 5.445854 21 H 3.894904 4.285740 3.067963 5.445234 3.128455 22 H 2.842235 3.100262 4.276126 4.041580 4.819892 11 12 13 14 15 11 O 0.000000 12 O 3.311874 0.000000 13 C 4.089388 1.452685 0.000000 14 H 3.686247 2.086460 1.094032 0.000000 15 H 4.890988 2.095731 1.094643 1.801709 0.000000 16 H 4.648863 1.999313 1.095561 1.815331 1.816728 17 C 1.454091 4.098938 4.469276 3.791542 5.362795 18 H 1.999598 4.697730 4.950089 4.141912 5.710505 19 H 2.084105 3.691787 3.775466 3.032793 4.725957 20 H 2.100015 4.868037 5.328603 4.720774 6.288115 21 H 4.173399 4.365230 5.464353 5.633884 5.527702 22 H 3.238049 5.116711 6.374611 6.347084 6.902867 16 17 18 19 20 16 H 0.000000 17 C 4.896226 0.000000 18 H 5.528890 1.095535 0.000000 19 H 4.079877 1.093842 1.815548 0.000000 20 H 5.610155 1.094878 1.817308 1.801973 0.000000 21 H 6.318115 5.545583 5.594458 6.009268 6.206136 22 H 6.990105 4.496762 4.722257 5.303676 4.657372 21 22 21 H 0.000000 22 H 2.905095 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.136724 2.442127 -0.483415 2 6 0 0.506737 1.453990 0.488793 3 6 0 -0.970601 1.002277 0.816802 4 6 0 -1.392157 2.061876 -0.200495 5 1 0 1.004666 1.929419 1.362605 6 1 0 -1.260705 1.234576 1.866154 7 6 0 -1.375602 -0.419493 0.525437 8 6 0 1.453464 0.461022 -0.128796 9 8 0 -1.791096 -1.230817 1.317493 10 8 0 2.039618 0.512963 -1.180168 11 8 0 -1.261295 -0.698303 -0.815283 12 8 0 1.644704 -0.569538 0.768098 13 6 0 2.542344 -1.635590 0.358138 14 1 0 2.101118 -2.172931 -0.486546 15 1 0 3.517478 -1.218519 0.087194 16 1 0 2.596192 -2.258335 1.257884 17 6 0 -1.614215 -2.045906 -1.232171 18 1 0 -1.604738 -1.964151 -2.324610 19 1 0 -0.853642 -2.741523 -0.865925 20 1 0 -2.603784 -2.312854 -0.847138 21 1 0 0.343858 3.141425 -1.127102 22 1 0 -2.375358 2.326637 -0.509398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996434 0.9235135 0.6637664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4246567076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000380 0.002418 -0.002399 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205790629458 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9948 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 -0.000165061 -0.000130938 0.000007202 2 6 0.000037127 0.000005617 -0.000138425 3 6 -0.000027497 0.000033810 0.000050264 4 6 0.000004070 0.000112047 0.000004940 5 1 0.000020025 0.000009126 0.000053392 6 1 -0.000006986 0.000007522 -0.000042370 7 6 0.000295425 0.000110230 -0.000141723 8 6 0.000428930 0.000110535 0.000186339 9 8 -0.000104604 -0.000076250 0.000075270 10 8 -0.000115268 -0.000034304 -0.000038573 11 8 -0.000118775 0.000084745 0.000074364 12 8 -0.000196101 -0.000153068 -0.000067021 13 6 -0.000023523 0.000011416 0.000053028 14 1 -0.000020130 -0.000016085 0.000012306 15 1 -0.000002679 -0.000009686 -0.000017997 16 1 0.000016219 0.000035056 -0.000028493 17 6 0.000014777 -0.000095063 -0.000053476 18 1 -0.000007832 -0.000015455 -0.000002446 19 1 0.000037535 0.000029678 0.000010697 20 1 -0.000024566 0.000012683 -0.000000252 21 1 0.000009332 -0.000042491 0.000004352 22 1 -0.000050419 0.000010875 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428930 RMS 0.000095066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259850 RMS 0.000053657 Search for a local minimum. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.97D-06 DEPred=-2.05D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 7.6500D-01 1.1836D-01 Trust test= 1.45D+00 RLast= 3.95D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00093 0.00126 0.00583 0.00727 0.01248 Eigenvalues --- 0.01294 0.01301 0.01356 0.01470 0.03296 Eigenvalues --- 0.03582 0.03643 0.03902 0.04552 0.06283 Eigenvalues --- 0.06650 0.07541 0.08623 0.10380 0.10486 Eigenvalues --- 0.10933 0.11030 0.12574 0.13944 0.15653 Eigenvalues --- 0.15978 0.16006 0.16011 0.16074 0.16171 Eigenvalues --- 0.16489 0.19516 0.20206 0.22718 0.24554 Eigenvalues --- 0.25086 0.25324 0.25818 0.26162 0.28178 Eigenvalues --- 0.28818 0.29635 0.32053 0.32540 0.33880 Eigenvalues --- 0.36713 0.37118 0.37189 0.37203 0.37231 Eigenvalues --- 0.37236 0.37242 0.37723 0.40910 0.41170 Eigenvalues --- 0.41622 0.48822 0.63421 0.79780 0.87420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.41785693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73598 -0.69675 -0.31791 0.24912 0.02955 Iteration 1 RMS(Cart)= 0.00777107 RMS(Int)= 0.00005151 Iteration 2 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88803 0.00012 0.00023 0.00010 0.00033 2.88837 R2 2.53586 0.00013 -0.00006 -0.00003 -0.00009 2.53577 R3 2.01263 0.00003 0.00007 -0.00001 0.00006 2.01269 R4 2.98443 0.00008 0.00021 -0.00032 -0.00011 2.98432 R5 2.10220 -0.00003 -0.00002 -0.00016 -0.00017 2.10203 R6 2.84320 0.00014 -0.00003 0.00033 0.00029 2.84350 R7 2.88785 0.00008 0.00003 -0.00001 0.00003 2.88788 R8 2.10368 0.00003 -0.00014 0.00006 -0.00009 2.10360 R9 2.84738 0.00002 0.00014 -0.00002 0.00012 2.84750 R10 2.01076 0.00004 0.00006 0.00002 0.00009 2.01085 R11 2.28198 -0.00012 -0.00031 -0.00001 -0.00032 2.28167 R12 2.59680 0.00008 0.00004 0.00023 0.00027 2.59707 R13 2.27683 0.00005 -0.00003 0.00007 0.00004 2.27687 R14 2.60690 -0.00026 -0.00045 -0.00009 -0.00054 2.60635 R15 2.74783 -0.00007 -0.00008 -0.00006 -0.00014 2.74769 R16 2.74518 -0.00001 -0.00012 0.00007 -0.00005 2.74513 R17 2.06742 0.00001 0.00013 0.00000 0.00013 2.06755 R18 2.06858 0.00001 0.00012 -0.00002 0.00010 2.06868 R19 2.07031 0.00003 0.00014 0.00002 0.00016 2.07047 R20 2.07026 0.00001 -0.00002 0.00003 0.00002 2.07028 R21 2.06706 0.00003 0.00016 0.00001 0.00017 2.06723 R22 2.06902 0.00001 0.00009 -0.00002 0.00006 2.06908 A1 1.64744 -0.00003 -0.00002 -0.00008 -0.00010 1.64734 A2 2.23829 -0.00002 -0.00009 -0.00004 -0.00013 2.23816 A3 2.39739 0.00005 0.00011 0.00012 0.00022 2.39761 A4 1.49392 0.00002 -0.00006 0.00004 -0.00002 1.49390 A5 1.99524 0.00002 0.00027 0.00038 0.00065 1.99590 A6 2.01587 -0.00005 -0.00055 -0.00044 -0.00099 2.01489 A7 1.95822 -0.00001 0.00013 0.00022 0.00035 1.95857 A8 2.07728 0.00004 0.00088 -0.00050 0.00039 2.07767 A9 1.89952 -0.00001 -0.00052 0.00026 -0.00027 1.89926 A10 1.49218 0.00001 -0.00003 0.00006 0.00004 1.49222 A11 1.96045 0.00000 0.00053 -0.00007 0.00046 1.96091 A12 2.07278 -0.00001 -0.00043 -0.00030 -0.00073 2.07204 A13 1.99426 0.00001 0.00007 -0.00022 -0.00015 1.99411 A14 2.03911 -0.00001 -0.00006 0.00028 0.00022 2.03934 A15 1.88508 0.00001 -0.00005 0.00018 0.00013 1.88521 A16 1.64963 0.00001 0.00010 -0.00002 0.00008 1.64971 A17 2.39315 -0.00003 -0.00017 -0.00015 -0.00032 2.39283 A18 2.24040 0.00002 0.00006 0.00018 0.00024 2.24064 A19 2.21381 0.00016 0.00048 0.00032 0.00080 2.21462 A20 1.93666 -0.00012 -0.00046 -0.00027 -0.00073 1.93593 A21 2.13205 -0.00003 0.00002 -0.00007 -0.00006 2.13199 A22 2.25992 -0.00020 -0.00055 -0.00028 -0.00083 2.25909 A23 1.88956 0.00014 0.00039 0.00001 0.00040 1.88995 A24 2.13187 0.00006 0.00010 0.00029 0.00039 2.13226 A25 2.03484 0.00003 -0.00003 0.00007 0.00004 2.03488 A26 2.03801 -0.00001 -0.00008 0.00009 0.00000 2.03802 A27 1.90616 0.00002 0.00033 0.00019 0.00052 1.90668 A28 1.91846 -0.00002 -0.00021 -0.00019 -0.00040 1.91806 A29 1.78825 -0.00005 -0.00036 -0.00001 -0.00037 1.78788 A30 1.93404 0.00000 -0.00005 -0.00006 -0.00011 1.93392 A31 1.95489 0.00002 0.00028 0.00006 0.00034 1.95524 A32 1.95635 0.00002 -0.00002 0.00002 0.00000 1.95635 A33 1.78711 -0.00003 -0.00036 0.00005 -0.00031 1.78680 A34 1.90140 0.00005 0.00047 0.00042 0.00089 1.90229 A35 1.92250 -0.00001 -0.00040 -0.00020 -0.00061 1.92189 A36 1.95554 0.00001 0.00032 0.00003 0.00035 1.95589 A37 1.95701 0.00000 -0.00003 -0.00012 -0.00015 1.95687 A38 1.93440 -0.00001 -0.00002 -0.00015 -0.00017 1.93423 D1 0.00412 0.00000 -0.00051 -0.00009 -0.00059 0.00353 D2 -1.95757 0.00000 -0.00066 -0.00039 -0.00104 -1.95861 D3 2.10119 0.00004 0.00036 -0.00071 -0.00035 2.10084 D4 -3.12666 -0.00001 -0.00054 0.00025 -0.00028 -3.12694 D5 1.19484 -0.00001 -0.00069 -0.00005 -0.00073 1.19411 D6 -1.02959 0.00004 0.00032 -0.00037 -0.00004 -1.02963 D7 -0.00426 0.00000 0.00052 0.00009 0.00061 -0.00364 D8 3.14080 0.00000 0.00032 0.00001 0.00033 3.14113 D9 3.12479 0.00001 0.00056 -0.00031 0.00025 3.12505 D10 -0.01333 0.00001 0.00035 -0.00039 -0.00004 -0.01337 D11 -0.00362 0.00000 0.00045 0.00008 0.00052 -0.00310 D12 -2.00043 0.00000 0.00033 0.00030 0.00062 -1.99981 D13 2.06017 -0.00001 0.00027 0.00038 0.00065 2.06082 D14 1.99476 0.00003 0.00073 0.00053 0.00126 1.99602 D15 -0.00206 0.00002 0.00062 0.00074 0.00136 -0.00070 D16 -2.22464 0.00002 0.00056 0.00083 0.00139 -2.22325 D17 -2.04237 0.00004 0.00094 0.00066 0.00160 -2.04077 D18 2.24400 0.00003 0.00083 0.00088 0.00170 2.24571 D19 0.02142 0.00003 0.00077 0.00096 0.00173 0.02315 D20 0.36020 -0.00002 0.00392 -0.00232 0.00160 0.36180 D21 -2.84647 -0.00002 0.00271 -0.00186 0.00084 -2.84563 D22 2.09910 0.00000 0.00400 -0.00284 0.00117 2.10026 D23 -1.10757 -0.00001 0.00279 -0.00238 0.00041 -1.10717 D24 -1.91134 0.00001 0.00448 -0.00271 0.00177 -1.90957 D25 1.16518 0.00000 0.00327 -0.00226 0.00101 1.16619 D26 0.00412 0.00000 -0.00051 -0.00009 -0.00059 0.00353 D27 -3.14048 0.00000 -0.00033 -0.00002 -0.00035 -3.14083 D28 1.96737 0.00000 0.00007 -0.00016 -0.00009 1.96728 D29 -1.17723 0.00000 0.00025 -0.00009 0.00016 -1.17707 D30 -2.09148 0.00000 0.00001 0.00017 0.00018 -2.09130 D31 1.04710 0.00000 0.00019 0.00024 0.00043 1.04753 D32 2.11254 0.00000 0.00452 0.00088 0.00540 2.11794 D33 -1.06788 -0.00001 0.00563 0.00036 0.00599 -1.06189 D34 -2.42165 0.00000 0.00419 0.00095 0.00514 -2.41651 D35 0.68111 -0.00001 0.00529 0.00043 0.00573 0.68684 D36 -0.14505 0.00000 0.00419 0.00106 0.00525 -0.13980 D37 2.95772 -0.00001 0.00529 0.00054 0.00584 2.96356 D38 3.13454 0.00000 -0.00046 0.00074 0.00027 3.13481 D39 -0.04376 0.00000 0.00060 0.00026 0.00085 -0.04290 D40 -3.13475 0.00000 0.00061 -0.00009 0.00053 -3.13422 D41 -0.05247 -0.00001 -0.00052 0.00030 -0.00022 -0.05269 D42 2.98280 0.00003 0.00620 0.00516 0.01137 2.99417 D43 -1.22700 0.00005 0.00659 0.00541 0.01201 -1.21499 D44 0.89823 0.00005 0.00662 0.00536 0.01198 0.91022 D45 -1.15673 0.00003 0.00435 0.00354 0.00789 -1.14884 D46 0.96855 0.00003 0.00437 0.00346 0.00783 0.97639 D47 3.05111 0.00002 0.00406 0.00339 0.00746 3.05857 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.035708 0.001800 NO RMS Displacement 0.007776 0.001200 NO Predicted change in Energy=-1.303201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599991 -0.253838 -0.087800 2 6 0 -0.086591 -0.255042 0.126211 3 6 0 -0.197574 1.318608 0.053490 4 6 0 -1.693175 1.083146 -0.154194 5 1 0 0.496440 -0.675261 -0.722788 6 1 0 0.326633 1.739410 -0.833805 7 6 0 0.202704 2.129178 1.259016 8 6 0 0.385213 -0.895794 1.403317 9 8 0 1.054835 2.983183 1.307758 10 8 0 -0.177770 -1.687797 2.115698 11 8 0 -0.576511 1.810609 2.345325 12 8 0 1.682616 -0.490485 1.637246 13 6 0 2.326459 -1.013305 2.829867 14 1 0 1.816088 -0.623353 3.715593 15 1 0 2.301875 -2.107651 2.817191 16 1 0 3.346084 -0.622974 2.737964 17 6 0 -0.288183 2.517477 3.582811 18 1 0 -1.120035 2.212056 4.226984 19 1 0 0.677199 2.178470 3.969846 20 1 0 -0.278890 3.597966 3.405919 21 1 0 -2.259253 -1.088818 -0.138362 22 1 0 -2.462734 1.804996 -0.292067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528458 0.000000 3 C 2.111711 1.579234 0.000000 4 C 1.341871 2.109617 1.528200 0.000000 5 H 2.230657 1.112344 2.249395 2.865258 0.000000 6 H 2.870791 2.251715 1.113176 2.229838 2.423178 7 C 3.277558 2.655455 1.506830 2.585672 3.446550 8 C 2.564483 1.504713 2.658054 3.265232 2.140405 9 O 4.412934 3.631116 2.431568 3.646780 4.221272 10 O 2.989039 2.453397 3.645760 3.889343 3.088170 11 O 3.351053 3.071059 2.374482 2.832621 4.091955 12 O 3.715818 2.338537 3.052248 4.132982 2.647814 13 C 4.950412 3.702368 4.417785 5.427447 4.010562 14 H 5.125616 4.079155 4.608367 5.495664 4.630702 15 H 5.205781 4.047012 5.062069 5.913606 4.224073 16 H 5.708316 4.328959 4.851150 6.055539 4.483304 17 C 4.782720 4.435717 3.728485 4.242230 5.417323 18 H 4.992830 4.896010 4.366604 4.560444 5.953976 19 H 5.250353 4.612904 4.103953 4.881200 5.495204 20 H 5.365424 5.063510 4.054733 4.582458 5.992314 21 H 1.065070 2.342145 3.175379 2.244576 2.847179 22 H 2.241618 3.172503 2.342421 1.064096 3.885088 6 7 8 9 10 6 H 0.000000 7 C 2.132412 0.000000 8 C 3.457231 3.033906 0.000000 9 O 2.581384 1.207406 3.937510 0.000000 10 O 4.549696 3.930389 1.204867 4.897972 0.000000 11 O 3.305694 1.374310 3.022732 2.261142 3.528537 12 O 3.594053 3.032463 1.379222 3.545284 2.263517 13 C 4.999924 4.105253 2.411905 4.461586 2.690007 14 H 5.338366 4.026687 2.732809 4.402758 2.769147 15 H 5.659614 4.978468 2.672308 5.454364 2.610940 16 H 5.239797 4.431982 3.259213 4.505516 3.733445 17 C 4.526575 2.406609 4.105371 2.682619 4.455215 18 H 5.284679 3.250436 4.460672 3.721098 4.533679 19 H 4.836397 2.752485 4.015398 2.806578 4.372283 20 H 4.668635 2.645461 4.964405 2.561066 5.441891 21 H 3.894781 4.285953 3.067122 5.445699 3.126041 22 H 2.842244 3.100889 4.275441 4.039908 4.818506 11 12 13 14 15 11 O 0.000000 12 O 3.301525 0.000000 13 C 4.078787 1.452659 0.000000 14 H 3.677817 2.086863 1.094098 0.000000 15 H 4.884724 2.095466 1.094696 1.801737 0.000000 16 H 4.632844 1.999064 1.095646 1.815667 1.816843 17 C 1.454017 4.088656 4.457544 3.782909 5.355968 18 H 1.999304 4.676037 4.922723 4.113622 5.688309 19 H 2.084749 3.684455 3.769222 3.035116 4.726418 20 H 2.099543 4.867354 5.327616 4.722750 6.289755 21 H 4.172170 4.364530 5.463043 5.628324 5.529666 22 H 3.242485 5.116192 6.373827 6.345592 6.904911 16 17 18 19 20 16 H 0.000000 17 C 4.876894 0.000000 18 H 5.495524 1.095544 0.000000 19 H 4.060612 1.093931 1.815846 0.000000 20 H 5.603832 1.094912 1.817255 1.801967 0.000000 21 H 6.317441 5.544150 5.590155 6.014590 6.200783 22 H 6.987024 4.500109 4.731845 5.306841 4.653924 21 22 21 H 0.000000 22 H 2.905029 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.145688 2.441599 -0.484395 2 6 0 0.498651 1.456075 0.490158 3 6 0 -0.977962 0.999657 0.814623 4 6 0 -1.400436 2.056704 -0.204967 5 1 0 0.993288 1.933008 1.364903 6 1 0 -1.272206 1.231965 1.862771 7 6 0 -1.376234 -0.424122 0.523469 8 6 0 1.450366 0.466613 -0.125767 9 8 0 -1.795605 -1.235359 1.313311 10 8 0 2.039256 0.522524 -1.175427 11 8 0 -1.249221 -0.705137 -0.815795 12 8 0 1.642927 -0.564053 0.770281 13 6 0 2.545746 -1.626199 0.361646 14 1 0 2.113099 -2.159465 -0.490114 15 1 0 3.522397 -1.205568 0.101678 16 1 0 2.592941 -2.253851 1.258454 17 6 0 -1.594603 -2.054423 -1.233290 18 1 0 -1.563774 -1.977342 -2.325684 19 1 0 -0.842396 -2.749536 -0.848990 20 1 0 -2.591938 -2.318398 -0.866584 21 1 0 0.334331 3.142262 -1.127066 22 1 0 -2.383640 2.317716 -0.517190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996339 0.9250516 0.6641526 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4993691682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000199 0.001462 -0.002106 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205792907913 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9948 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 -0.000063872 -0.000179860 0.000006626 2 6 -0.000031436 -0.000041671 -0.000135182 3 6 0.000036101 0.000032537 0.000125440 4 6 -0.000024126 0.000177268 -0.000015148 5 1 -0.000002171 0.000015836 0.000017307 6 1 0.000002219 -0.000007321 -0.000050457 7 6 0.000031036 -0.000047024 -0.000080475 8 6 0.000254585 0.000059641 0.000057868 9 8 0.000034593 0.000044201 0.000034575 10 8 -0.000085296 -0.000037492 0.000016038 11 8 -0.000104114 0.000140438 0.000061743 12 8 -0.000073630 -0.000103143 -0.000055497 13 6 0.000025066 -0.000004749 0.000073258 14 1 0.000001776 -0.000019494 -0.000012494 15 1 -0.000002707 0.000027302 -0.000020047 16 1 -0.000013835 0.000013882 0.000005502 17 6 0.000039341 -0.000054951 -0.000045812 18 1 0.000003663 -0.000017464 0.000013892 19 1 -0.000004116 0.000034264 -0.000001544 20 1 -0.000020514 -0.000024716 -0.000001123 21 1 0.000016203 -0.000023472 0.000004410 22 1 -0.000018767 0.000015987 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254585 RMS 0.000064913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173009 RMS 0.000039260 Search for a local minimum. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -2.28D-06 DEPred=-1.30D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 7.6500D-01 8.5829D-02 Trust test= 1.75D+00 RLast= 2.86D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00092 0.00120 0.00369 0.00685 0.01237 Eigenvalues --- 0.01294 0.01298 0.01374 0.01473 0.03298 Eigenvalues --- 0.03648 0.03718 0.03870 0.04567 0.06475 Eigenvalues --- 0.06526 0.07569 0.09342 0.10377 0.10483 Eigenvalues --- 0.10943 0.11029 0.12721 0.14043 0.15599 Eigenvalues --- 0.15782 0.16000 0.16012 0.16020 0.16182 Eigenvalues --- 0.16663 0.18553 0.20346 0.21747 0.24572 Eigenvalues --- 0.24937 0.25199 0.25847 0.26192 0.28236 Eigenvalues --- 0.28698 0.29841 0.31960 0.32483 0.33983 Eigenvalues --- 0.36776 0.37131 0.37195 0.37222 0.37231 Eigenvalues --- 0.37239 0.37251 0.38328 0.40075 0.41199 Eigenvalues --- 0.41439 0.48014 0.63957 0.80828 0.91204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.59300782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76574 -0.70807 -0.24267 0.20048 -0.01547 Iteration 1 RMS(Cart)= 0.00703087 RMS(Int)= 0.00004426 Iteration 2 RMS(Cart)= 0.00004570 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88837 0.00004 0.00025 0.00003 0.00028 2.88865 R2 2.53577 0.00017 -0.00010 0.00005 -0.00005 2.53572 R3 2.01269 0.00001 0.00005 -0.00002 0.00002 2.01271 R4 2.98432 0.00012 -0.00012 -0.00008 -0.00021 2.98411 R5 2.10203 -0.00002 -0.00018 0.00000 -0.00017 2.10185 R6 2.84350 0.00012 0.00019 0.00013 0.00033 2.84382 R7 2.88788 0.00004 0.00003 0.00006 0.00009 2.88797 R8 2.10360 0.00004 -0.00005 0.00009 0.00004 2.10364 R9 2.84750 0.00002 -0.00001 -0.00003 -0.00004 2.84746 R10 2.01085 0.00002 0.00008 -0.00001 0.00007 2.01092 R11 2.28167 0.00006 -0.00024 0.00000 -0.00024 2.28143 R12 2.59707 0.00005 0.00023 -0.00001 0.00022 2.59729 R13 2.27687 0.00007 0.00008 0.00001 0.00009 2.27696 R14 2.60635 -0.00009 -0.00056 -0.00013 -0.00069 2.60567 R15 2.74769 -0.00006 -0.00017 -0.00008 -0.00026 2.74744 R16 2.74513 0.00004 -0.00005 0.00011 0.00006 2.74519 R17 2.06755 -0.00002 0.00008 0.00001 0.00010 2.06764 R18 2.06868 -0.00003 0.00007 -0.00004 0.00003 2.06870 R19 2.07047 -0.00001 0.00013 -0.00002 0.00011 2.07058 R20 2.07028 0.00001 0.00002 0.00004 0.00006 2.07033 R21 2.06723 -0.00001 0.00012 0.00002 0.00014 2.06737 R22 2.06908 -0.00002 0.00005 -0.00005 0.00000 2.06909 A1 1.64734 -0.00001 -0.00010 -0.00003 -0.00013 1.64722 A2 2.23816 -0.00002 -0.00014 -0.00005 -0.00019 2.23797 A3 2.39761 0.00003 0.00024 0.00007 0.00031 2.39792 A4 1.49390 0.00001 0.00001 0.00004 0.00005 1.49395 A5 1.99590 0.00001 0.00056 -0.00003 0.00053 1.99642 A6 2.01489 -0.00002 -0.00091 0.00004 -0.00087 2.01401 A7 1.95857 -0.00001 0.00026 0.00005 0.00030 1.95888 A8 2.07767 0.00003 0.00037 -0.00018 0.00019 2.07786 A9 1.89926 -0.00001 -0.00019 0.00007 -0.00012 1.89914 A10 1.49222 0.00001 0.00001 0.00001 0.00002 1.49223 A11 1.96091 -0.00004 0.00030 -0.00015 0.00015 1.96106 A12 2.07204 0.00007 -0.00058 0.00032 -0.00025 2.07179 A13 1.99411 0.00000 -0.00017 -0.00012 -0.00029 1.99382 A14 2.03934 -0.00003 0.00028 -0.00007 0.00022 2.03956 A15 1.88521 0.00000 0.00012 -0.00001 0.00012 1.88533 A16 1.64971 -0.00001 0.00009 -0.00002 0.00006 1.64977 A17 2.39283 0.00000 -0.00027 -0.00003 -0.00030 2.39253 A18 2.24064 0.00000 0.00019 0.00005 0.00024 2.24088 A19 2.21462 0.00003 0.00075 0.00003 0.00079 2.21540 A20 1.93593 0.00001 -0.00070 0.00007 -0.00064 1.93529 A21 2.13199 -0.00005 -0.00004 -0.00010 -0.00014 2.13185 A22 2.25909 -0.00012 -0.00082 -0.00016 -0.00098 2.25811 A23 1.88995 0.00011 0.00040 0.00002 0.00042 1.89037 A24 2.13226 0.00001 0.00040 0.00016 0.00056 2.13282 A25 2.03488 0.00000 0.00003 -0.00007 -0.00003 2.03485 A26 2.03802 0.00001 -0.00002 0.00003 0.00002 2.03803 A27 1.90668 0.00001 0.00032 0.00024 0.00056 1.90724 A28 1.91806 -0.00003 -0.00029 -0.00027 -0.00056 1.91751 A29 1.78788 0.00000 -0.00033 -0.00005 -0.00038 1.78750 A30 1.93392 0.00000 -0.00006 -0.00001 -0.00006 1.93386 A31 1.95524 0.00000 0.00029 0.00003 0.00032 1.95556 A32 1.95635 0.00002 0.00005 0.00005 0.00010 1.95645 A33 1.78680 0.00000 -0.00021 -0.00012 -0.00033 1.78647 A34 1.90229 0.00004 0.00060 0.00047 0.00107 1.90336 A35 1.92189 -0.00002 -0.00041 -0.00030 -0.00071 1.92119 A36 1.95589 -0.00001 0.00026 0.00002 0.00028 1.95618 A37 1.95687 0.00000 -0.00011 0.00000 -0.00012 1.95675 A38 1.93423 -0.00001 -0.00012 -0.00006 -0.00018 1.93405 D1 0.00353 0.00001 -0.00069 -0.00006 -0.00074 0.00278 D2 -1.95861 0.00002 -0.00103 -0.00012 -0.00115 -1.95976 D3 2.10084 0.00005 -0.00044 -0.00023 -0.00066 2.10017 D4 -3.12694 -0.00001 -0.00039 0.00024 -0.00014 -3.12708 D5 1.19411 -0.00001 -0.00073 0.00018 -0.00055 1.19356 D6 -1.02963 0.00003 -0.00014 0.00007 -0.00006 -1.02969 D7 -0.00364 -0.00001 0.00071 0.00006 0.00077 -0.00288 D8 3.14113 -0.00003 0.00054 0.00011 0.00064 -3.14141 D9 3.12505 0.00001 0.00036 -0.00029 0.00006 3.12511 D10 -0.01337 0.00000 0.00018 -0.00024 -0.00006 -0.01343 D11 -0.00310 -0.00001 0.00060 0.00005 0.00065 -0.00244 D12 -1.99981 -0.00001 0.00076 0.00019 0.00095 -1.99886 D13 2.06082 -0.00003 0.00082 0.00004 0.00086 2.06169 D14 1.99602 0.00000 0.00124 0.00003 0.00127 1.99729 D15 -0.00070 0.00001 0.00140 0.00017 0.00157 0.00087 D16 -2.22325 -0.00002 0.00145 0.00003 0.00148 -2.22177 D17 -2.04077 0.00000 0.00158 0.00002 0.00160 -2.03917 D18 2.24571 0.00001 0.00173 0.00016 0.00189 2.24760 D19 0.02315 -0.00002 0.00179 0.00002 0.00181 0.02496 D20 0.36180 -0.00002 0.00065 0.00173 0.00239 0.36419 D21 -2.84563 -0.00002 0.00023 0.00210 0.00233 -2.84330 D22 2.10026 0.00000 0.00030 0.00170 0.00200 2.10226 D23 -1.10717 -0.00001 -0.00013 0.00207 0.00194 -1.10523 D24 -1.90957 0.00000 0.00082 0.00168 0.00250 -1.90707 D25 1.16619 0.00000 0.00039 0.00205 0.00244 1.16863 D26 0.00353 0.00001 -0.00069 -0.00006 -0.00074 0.00278 D27 -3.14083 0.00003 -0.00054 -0.00010 -0.00063 -3.14146 D28 1.96728 -0.00003 -0.00037 -0.00023 -0.00060 1.96668 D29 -1.17707 -0.00002 -0.00022 -0.00027 -0.00049 -1.17756 D30 -2.09130 -0.00007 -0.00009 -0.00042 -0.00051 -2.09181 D31 1.04753 -0.00006 0.00006 -0.00046 -0.00040 1.04713 D32 2.11794 -0.00002 0.00165 -0.00063 0.00103 2.11897 D33 -1.06189 -0.00005 0.00202 -0.00064 0.00138 -1.06051 D34 -2.41651 0.00002 0.00149 -0.00046 0.00103 -2.41548 D35 0.68684 -0.00001 0.00186 -0.00047 0.00139 0.68823 D36 -0.13980 -0.00002 0.00160 -0.00069 0.00092 -0.13888 D37 2.96356 -0.00005 0.00198 -0.00070 0.00127 2.96483 D38 3.13481 0.00001 0.00027 0.00009 0.00036 3.13517 D39 -0.04290 -0.00002 0.00064 0.00008 0.00072 -0.04218 D40 -3.13422 0.00000 0.00038 -0.00024 0.00015 -3.13408 D41 -0.05269 -0.00001 -0.00006 0.00008 0.00002 -0.05267 D42 2.99417 0.00003 0.00753 0.00603 0.01355 3.00772 D43 -1.21499 0.00004 0.00798 0.00619 0.01418 -1.20082 D44 0.91022 0.00004 0.00796 0.00623 0.01419 0.92441 D45 -1.14884 0.00003 0.00521 0.00403 0.00924 -1.13960 D46 0.97639 0.00002 0.00516 0.00401 0.00917 0.98556 D47 3.05857 0.00002 0.00491 0.00392 0.00883 3.06740 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.026891 0.001800 NO RMS Displacement 0.007032 0.001200 NO Predicted change in Energy=-1.123240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600409 -0.253357 -0.088202 2 6 0 -0.086806 -0.254812 0.125451 3 6 0 -0.197389 1.318735 0.052252 4 6 0 -1.693295 1.083649 -0.154008 5 1 0 0.496347 -0.675680 -0.723022 6 1 0 0.325853 1.739191 -0.835805 7 6 0 0.204549 2.129316 1.257191 8 6 0 0.384000 -0.895673 1.403073 9 8 0 1.056115 2.983729 1.305531 10 8 0 -0.179909 -1.688886 2.113451 11 8 0 -0.572916 1.809342 2.344489 12 8 0 1.680163 -0.489139 1.639599 13 6 0 2.322510 -1.012172 2.832970 14 1 0 1.804595 -0.631361 3.718356 15 1 0 2.307251 -2.106618 2.814330 16 1 0 3.339195 -0.612631 2.747617 17 6 0 -0.283761 2.515969 3.581760 18 1 0 -1.106677 2.197826 4.231280 19 1 0 0.689132 2.189242 3.960671 20 1 0 -0.290384 3.596921 3.407601 21 1 0 -2.259695 -1.088354 -0.138411 22 1 0 -2.463031 1.805545 -0.290954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528609 0.000000 3 C 2.111792 1.579126 0.000000 4 C 1.341843 2.109593 1.528248 0.000000 5 H 2.231085 1.112252 2.249447 2.865928 0.000000 6 H 2.870478 2.251744 1.113199 2.229695 2.423508 7 C 3.277970 2.655144 1.506809 2.585868 3.445925 8 C 2.564050 1.504885 2.658258 3.264563 2.140397 9 O 4.413426 3.631391 2.431909 3.646891 4.221332 10 O 2.987614 2.453035 3.646180 3.888272 3.086987 11 O 3.350888 3.069391 2.374039 2.832731 4.090022 12 O 3.715244 2.338745 3.051766 4.131695 2.649187 13 C 4.949579 3.702574 4.417625 5.425973 4.011630 14 H 5.121213 4.077763 4.609895 5.492877 4.630261 15 H 5.208557 4.048550 5.063135 5.915505 4.223720 16 H 5.707068 4.329119 4.847947 6.051673 4.486769 17 C 4.782399 4.434195 3.728036 4.241968 5.415380 18 H 4.990991 4.890133 4.366220 4.562484 5.947422 19 H 5.253728 4.613501 4.101151 4.881483 5.493808 20 H 5.362970 5.064564 4.056741 4.579275 5.994674 21 H 1.065082 2.342192 3.175458 2.244694 2.847426 22 H 2.241496 3.172525 2.342628 1.064135 3.886011 6 7 8 9 10 6 H 0.000000 7 C 2.132497 0.000000 8 C 3.458102 3.033817 0.000000 9 O 2.582145 1.207279 3.938402 0.000000 10 O 4.550342 3.931877 1.204913 4.900389 0.000000 11 O 3.305597 1.374427 3.019778 2.261053 3.527808 12 O 3.595446 3.029848 1.378859 3.544270 2.263580 13 C 5.001654 4.103387 2.411637 4.461395 2.690306 14 H 5.342900 4.029742 2.729191 4.410309 2.762668 15 H 5.660359 4.978873 2.675243 5.454672 2.617574 16 H 5.239485 4.423307 3.259001 4.497318 3.734244 17 C 4.526576 2.406567 4.102667 2.682403 4.455055 18 H 5.285625 3.251032 4.448664 3.722273 4.522237 19 H 4.831221 2.747219 4.018845 2.795649 4.382617 20 H 4.673051 2.650111 4.965515 2.570558 5.443049 21 H 3.894410 4.286444 3.066337 5.446230 3.123624 22 H 2.842383 3.101220 4.274564 4.039959 4.817142 11 12 13 14 15 11 O 0.000000 12 O 3.294882 0.000000 13 C 4.072229 1.452690 0.000000 14 H 3.673840 2.087330 1.094149 0.000000 15 H 4.883734 2.095107 1.094711 1.801752 0.000000 16 H 4.618774 1.998835 1.095704 1.815952 1.816964 17 C 1.453882 4.081624 4.449844 3.779626 5.354493 18 H 1.998950 4.658655 4.900885 4.091808 5.673701 19 H 2.085458 3.680115 3.766787 3.042823 4.731471 20 H 2.098922 4.868755 5.329274 4.729046 6.295240 21 H 4.172129 4.363812 5.461822 5.621561 5.532859 22 H 3.243163 5.114554 6.371800 6.342374 6.906765 16 17 18 19 20 16 H 0.000000 17 C 4.858985 0.000000 18 H 5.464951 1.095573 0.000000 19 H 4.042873 1.094004 1.816104 0.000000 20 H 5.597299 1.094913 1.817209 1.801916 0.000000 21 H 6.316885 5.543927 5.587721 6.020024 6.197112 22 H 6.981856 4.500204 4.737529 5.306569 4.648520 21 22 21 H 0.000000 22 H 2.905042 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.145730 2.441814 -0.484336 2 6 0 0.496863 1.456444 0.491761 3 6 0 -0.980198 0.999799 0.813323 4 6 0 -1.400841 2.055957 -0.208015 5 1 0 0.990111 1.933043 1.367354 6 1 0 -1.277067 1.233009 1.860554 7 6 0 -1.376913 -0.424462 0.522509 8 6 0 1.449971 0.467539 -0.123327 9 8 0 -1.798557 -1.235523 1.311127 10 8 0 2.041669 0.526299 -1.171304 11 8 0 -1.244669 -0.706305 -0.816194 12 8 0 1.639486 -0.565037 0.770610 13 6 0 2.543168 -1.626556 0.362144 14 1 0 2.117749 -2.152019 -0.498129 15 1 0 3.523306 -1.206181 0.115149 16 1 0 2.579894 -2.261118 1.254640 17 6 0 -1.588277 -2.055766 -1.234117 18 1 0 -1.539105 -1.982690 -2.326144 19 1 0 -0.846031 -2.753224 -0.834783 20 1 0 -2.592832 -2.313617 -0.883094 21 1 0 0.335654 3.142496 -1.125986 22 1 0 -2.383367 2.316208 -0.523124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996128 0.9261911 0.6643842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5507096017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000868 -0.000196 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205794717975 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9948 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 0.000029755 -0.000198469 0.000042206 2 6 -0.000063002 -0.000098637 -0.000116711 3 6 0.000043193 0.000066074 0.000113633 4 6 -0.000045554 0.000205583 -0.000045434 5 1 -0.000013147 0.000014090 -0.000009832 6 1 0.000004951 -0.000017735 -0.000037473 7 6 -0.000145176 -0.000165503 -0.000014920 8 6 0.000013861 0.000017336 -0.000062277 9 8 0.000141565 0.000135653 -0.000006492 10 8 -0.000020903 -0.000027427 0.000054143 11 8 -0.000101379 0.000147866 0.000029511 12 8 0.000070570 -0.000069493 -0.000015698 13 6 0.000050055 -0.000009581 0.000067982 14 1 0.000019612 -0.000020481 -0.000028214 15 1 0.000002726 0.000048678 -0.000017104 16 1 -0.000030565 -0.000005557 0.000034789 17 6 0.000046979 -0.000013351 0.000002749 18 1 0.000019451 -0.000012516 0.000027990 19 1 -0.000033873 0.000034999 -0.000010006 20 1 -0.000015998 -0.000046354 -0.000002018 21 1 0.000014450 -0.000006527 -0.000005735 22 1 0.000012429 0.000021353 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205583 RMS 0.000067310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195599 RMS 0.000049589 Search for a local minimum. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.81D-06 DEPred=-1.12D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 7.6500D-01 9.0251D-02 Trust test= 1.61D+00 RLast= 3.01D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00072 0.00120 0.00210 0.00681 0.01246 Eigenvalues --- 0.01294 0.01303 0.01405 0.01473 0.03299 Eigenvalues --- 0.03654 0.03703 0.03899 0.04718 0.06410 Eigenvalues --- 0.06670 0.07582 0.09898 0.10374 0.10499 Eigenvalues --- 0.10974 0.11023 0.11703 0.14029 0.15599 Eigenvalues --- 0.15779 0.15997 0.16013 0.16027 0.16182 Eigenvalues --- 0.16876 0.18023 0.20247 0.23444 0.24662 Eigenvalues --- 0.24992 0.25181 0.25869 0.26220 0.28431 Eigenvalues --- 0.29226 0.30538 0.31930 0.32432 0.34279 Eigenvalues --- 0.36948 0.37136 0.37197 0.37225 0.37231 Eigenvalues --- 0.37240 0.37271 0.39066 0.40337 0.41199 Eigenvalues --- 0.41655 0.49000 0.64520 0.82753 0.95730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.39369362D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23720 -1.24710 -0.26122 0.30701 -0.03589 Iteration 1 RMS(Cart)= 0.00924827 RMS(Int)= 0.00008848 Iteration 2 RMS(Cart)= 0.00009107 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88865 -0.00001 0.00034 -0.00013 0.00021 2.88886 R2 2.53572 0.00019 0.00004 -0.00007 -0.00003 2.53568 R3 2.01271 0.00000 0.00001 -0.00003 -0.00001 2.01270 R4 2.98411 0.00016 -0.00018 0.00000 -0.00019 2.98393 R5 2.10185 0.00000 -0.00022 -0.00011 -0.00033 2.10152 R6 2.84382 0.00009 0.00051 -0.00011 0.00040 2.84422 R7 2.88797 0.00000 0.00011 -0.00010 0.00002 2.88799 R8 2.10364 0.00003 0.00011 0.00002 0.00013 2.10377 R9 2.84746 0.00004 -0.00005 -0.00012 -0.00017 2.84729 R10 2.01092 0.00001 0.00009 -0.00003 0.00006 2.01098 R11 2.28143 0.00020 -0.00023 0.00003 -0.00020 2.28123 R12 2.59729 0.00006 0.00029 0.00007 0.00035 2.59764 R13 2.27696 0.00006 0.00012 -0.00003 0.00009 2.27704 R14 2.60567 0.00010 -0.00080 0.00006 -0.00074 2.60493 R15 2.74744 0.00000 -0.00029 -0.00001 -0.00030 2.74714 R16 2.74519 0.00006 0.00015 0.00001 0.00016 2.74535 R17 2.06764 -0.00004 0.00008 0.00000 0.00008 2.06772 R18 2.06870 -0.00005 0.00001 -0.00006 -0.00005 2.06866 R19 2.07058 -0.00003 0.00011 -0.00003 0.00008 2.07066 R20 2.07033 0.00001 0.00007 0.00002 0.00009 2.07042 R21 2.06737 -0.00004 0.00013 0.00001 0.00013 2.06750 R22 2.06909 -0.00005 -0.00001 -0.00007 -0.00008 2.06901 A1 1.64722 0.00001 -0.00014 0.00002 -0.00012 1.64710 A2 2.23797 -0.00002 -0.00025 -0.00001 -0.00026 2.23771 A3 2.39792 0.00001 0.00038 -0.00001 0.00037 2.39829 A4 1.49395 0.00000 0.00006 -0.00001 0.00005 1.49400 A5 1.99642 0.00001 0.00069 0.00005 0.00073 1.99716 A6 2.01401 0.00000 -0.00106 -0.00009 -0.00115 2.01286 A7 1.95888 0.00000 0.00033 0.00022 0.00056 1.95943 A8 2.07786 0.00003 0.00005 -0.00028 -0.00023 2.07763 A9 1.89914 -0.00002 0.00000 0.00009 0.00009 1.89922 A10 1.49223 0.00001 0.00003 -0.00002 0.00001 1.49225 A11 1.96106 -0.00006 -0.00002 -0.00001 -0.00002 1.96103 A12 2.07179 0.00011 -0.00020 0.00003 -0.00018 2.07161 A13 1.99382 -0.00001 -0.00045 -0.00009 -0.00054 1.99328 A14 2.03956 -0.00004 0.00041 0.00011 0.00051 2.04007 A15 1.88533 -0.00001 0.00016 -0.00002 0.00014 1.88547 A16 1.64977 -0.00002 0.00006 0.00000 0.00006 1.64984 A17 2.39253 0.00003 -0.00033 0.00001 -0.00032 2.39221 A18 2.24088 -0.00001 0.00027 -0.00001 0.00026 2.24114 A19 2.21540 -0.00007 0.00092 -0.00004 0.00088 2.21628 A20 1.93529 0.00011 -0.00071 0.00005 -0.00066 1.93463 A21 2.13185 -0.00004 -0.00021 0.00001 -0.00020 2.13165 A22 2.25811 -0.00003 -0.00118 0.00009 -0.00108 2.25702 A23 1.89037 0.00009 0.00055 -0.00011 0.00043 1.89081 A24 2.13282 -0.00007 0.00064 0.00002 0.00066 2.13349 A25 2.03485 0.00000 0.00002 -0.00011 -0.00009 2.03476 A26 2.03803 0.00002 0.00010 -0.00005 0.00005 2.03808 A27 1.90724 0.00001 0.00056 0.00030 0.00086 1.90810 A28 1.91751 -0.00003 -0.00058 -0.00034 -0.00092 1.91659 A29 1.78750 0.00004 -0.00038 0.00000 -0.00037 1.78712 A30 1.93386 0.00000 -0.00006 0.00001 -0.00005 1.93381 A31 1.95556 -0.00002 0.00029 0.00001 0.00031 1.95586 A32 1.95645 0.00000 0.00014 0.00001 0.00015 1.95660 A33 1.78647 0.00003 -0.00029 -0.00003 -0.00032 1.78615 A34 1.90336 0.00002 0.00113 0.00057 0.00170 1.90505 A35 1.92119 -0.00003 -0.00068 -0.00048 -0.00116 1.92002 A36 1.95618 -0.00002 0.00023 0.00003 0.00026 1.95643 A37 1.95675 0.00000 -0.00015 0.00000 -0.00015 1.95660 A38 1.93405 -0.00001 -0.00022 -0.00007 -0.00029 1.93376 D1 0.00278 0.00002 -0.00077 0.00008 -0.00068 0.00210 D2 -1.95976 0.00003 -0.00123 -0.00016 -0.00139 -1.96116 D3 2.10017 0.00006 -0.00089 -0.00025 -0.00114 2.09904 D4 -3.12708 -0.00001 -0.00004 -0.00022 -0.00026 -3.12735 D5 1.19356 -0.00001 -0.00050 -0.00047 -0.00097 1.19259 D6 -1.02969 0.00002 -0.00016 -0.00055 -0.00071 -1.03041 D7 -0.00288 -0.00003 0.00079 -0.00009 0.00071 -0.00217 D8 -3.14141 -0.00005 0.00069 0.00000 0.00069 -3.14072 D9 3.12511 0.00002 -0.00006 0.00027 0.00021 3.12532 D10 -0.01343 -0.00001 -0.00016 0.00035 0.00019 -0.01323 D11 -0.00244 -0.00002 0.00067 -0.00007 0.00060 -0.00184 D12 -1.99886 -0.00001 0.00115 0.00004 0.00119 -1.99767 D13 2.06169 -0.00004 0.00112 0.00005 0.00117 2.06286 D14 1.99729 -0.00002 0.00148 -0.00001 0.00147 1.99876 D15 0.00087 -0.00001 0.00196 0.00010 0.00206 0.00293 D16 -2.22177 -0.00004 0.00193 0.00011 0.00204 -2.21972 D17 -2.03917 -0.00003 0.00186 0.00009 0.00196 -2.03722 D18 2.24760 -0.00002 0.00234 0.00020 0.00254 2.25014 D19 0.02496 -0.00005 0.00231 0.00021 0.00252 0.02748 D20 0.36419 -0.00002 0.00156 -0.00149 0.00007 0.36426 D21 -2.84330 -0.00003 0.00179 -0.00145 0.00034 -2.84296 D22 2.10226 -0.00001 0.00097 -0.00172 -0.00074 2.10152 D23 -1.10523 -0.00002 0.00120 -0.00168 -0.00048 -1.10570 D24 -1.90707 -0.00001 0.00150 -0.00155 -0.00005 -1.90712 D25 1.16863 -0.00002 0.00173 -0.00151 0.00021 1.16884 D26 0.00278 0.00002 -0.00077 0.00008 -0.00068 0.00210 D27 -3.14146 0.00004 -0.00068 0.00001 -0.00067 3.14105 D28 1.96668 -0.00004 -0.00082 0.00006 -0.00076 1.96592 D29 -1.17756 -0.00002 -0.00073 -0.00002 -0.00075 -1.17831 D30 -2.09181 -0.00010 -0.00064 0.00004 -0.00060 -2.09240 D31 1.04713 -0.00008 -0.00055 -0.00003 -0.00058 1.04655 D32 2.11897 -0.00003 -0.00116 -0.00030 -0.00146 2.11751 D33 -1.06051 -0.00007 -0.00102 -0.00005 -0.00107 -1.06159 D34 -2.41548 0.00003 -0.00097 -0.00024 -0.00121 -2.41669 D35 0.68823 -0.00001 -0.00084 0.00001 -0.00083 0.68740 D36 -0.13888 -0.00003 -0.00111 -0.00030 -0.00140 -0.14028 D37 2.96483 -0.00007 -0.00097 -0.00005 -0.00102 2.96381 D38 3.13517 0.00001 0.00042 0.00045 0.00087 3.13604 D39 -0.04218 -0.00003 0.00057 0.00068 0.00125 -0.04093 D40 -3.13408 0.00000 -0.00010 0.00038 0.00028 -3.13379 D41 -0.05267 -0.00001 0.00003 0.00042 0.00045 -0.05222 D42 3.00772 0.00004 0.01397 0.00826 0.02223 3.02995 D43 -1.20082 0.00004 0.01458 0.00852 0.02311 -1.17771 D44 0.92441 0.00003 0.01461 0.00849 0.02310 0.94751 D45 -1.13960 0.00003 0.00946 0.00554 0.01500 -1.12460 D46 0.98556 0.00002 0.00938 0.00553 0.01491 1.00047 D47 3.06740 0.00003 0.00907 0.00539 0.01447 3.08186 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.037568 0.001800 NO RMS Displacement 0.009250 0.001200 NO Predicted change in Energy=-1.341126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600568 -0.252804 -0.088423 2 6 0 -0.086797 -0.254635 0.124816 3 6 0 -0.196911 1.318841 0.051504 4 6 0 -1.693089 1.084249 -0.153409 5 1 0 0.496563 -0.676190 -0.722941 6 1 0 0.325222 1.738951 -0.837457 7 6 0 0.207099 2.129218 1.255776 8 6 0 0.382587 -0.895387 1.403266 9 8 0 1.059770 2.982374 1.304227 10 8 0 -0.183552 -1.687843 2.112793 11 8 0 -0.570383 1.809918 2.343494 12 8 0 1.678417 -0.489950 1.641211 13 6 0 2.319113 -1.013515 2.835342 14 1 0 1.791674 -0.645118 3.720411 15 1 0 2.316143 -2.107867 2.808521 16 1 0 3.331718 -0.601930 2.758638 17 6 0 -0.280614 2.516846 3.580262 18 1 0 -1.090419 2.180796 4.237281 19 1 0 0.702554 2.208468 3.948071 20 1 0 -0.310265 3.597932 3.409620 21 1 0 -2.259841 -1.087808 -0.138539 22 1 0 -2.462982 1.806236 -0.289243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528718 0.000000 3 C 2.111848 1.579028 0.000000 4 C 1.341825 2.109548 1.528257 0.000000 5 H 2.231552 1.112074 2.249627 2.866720 0.000000 6 H 2.869984 2.251692 1.113269 2.229380 2.423918 7 C 3.278500 2.654845 1.506720 2.586209 3.445203 8 C 2.563387 1.505097 2.658173 3.263529 2.140513 9 O 4.413983 3.630958 2.432263 3.647713 4.220391 10 O 2.985402 2.452651 3.645441 3.885726 3.086646 11 O 3.351167 3.069000 2.373574 2.832240 4.089270 12 O 3.714784 2.338976 3.052172 4.131080 2.649657 13 C 4.948837 3.702871 4.418146 5.425036 4.012089 14 H 5.115509 4.075467 4.612210 5.490061 4.628354 15 H 5.212885 4.051032 5.065463 5.919170 4.222771 16 H 5.705706 4.329419 4.844497 6.047470 4.490547 17 C 4.782519 4.433822 3.727513 4.241193 5.414521 18 H 4.989426 4.883743 4.366010 4.565499 5.940091 19 H 5.258851 4.615975 4.096792 4.881097 5.493818 20 H 5.359977 5.067756 4.060055 4.574493 5.999763 21 H 1.065075 2.342148 3.175493 2.244830 2.847581 22 H 2.241368 3.172521 2.342806 1.064167 3.887085 6 7 8 9 10 6 H 0.000000 7 C 2.132577 0.000000 8 C 3.458882 3.033279 0.000000 9 O 2.583113 1.207174 3.937691 0.000000 10 O 4.550356 3.931544 1.204960 4.900056 0.000000 11 O 3.305388 1.374613 3.018419 2.261002 3.526640 12 O 3.597629 3.028759 1.378468 3.543066 2.263684 13 C 5.004111 4.102731 2.411417 4.460649 2.690748 14 H 5.348685 4.035127 2.723476 4.419539 2.751949 15 H 5.661708 4.981162 2.680204 5.454533 2.628484 16 H 5.239335 4.413729 3.258914 4.486010 3.735430 17 C 4.526411 2.406523 4.101521 2.682103 4.454469 18 H 5.286987 3.252012 4.434443 3.724062 4.505798 19 H 4.823287 2.738650 4.026453 2.777848 4.397120 20 H 4.679457 2.657787 4.969448 2.586230 5.444009 21 H 3.893791 4.287093 3.065390 5.446813 3.120820 22 H 2.842384 3.101731 4.273243 4.041315 4.813955 11 12 13 14 15 11 O 0.000000 12 O 3.292370 0.000000 13 C 4.069751 1.452776 0.000000 14 H 3.674564 2.088055 1.094191 0.000000 15 H 4.888489 2.094507 1.094685 1.801734 0.000000 16 H 4.606055 1.998645 1.095743 1.816206 1.817066 17 C 1.453722 4.079037 4.447126 3.783126 5.359730 18 H 1.998604 4.641003 4.877905 4.069325 5.660270 19 H 2.086595 3.681762 3.772612 3.062837 4.746893 20 H 2.097924 4.877797 5.339370 4.745337 6.309952 21 H 4.172717 4.362892 5.460432 5.612686 5.537627 22 H 3.242413 5.113737 6.370436 6.339444 6.910599 16 17 18 19 20 16 H 0.000000 17 C 4.842599 0.000000 18 H 5.430031 1.095622 0.000000 19 H 4.028100 1.094075 1.816359 0.000000 20 H 5.597022 1.094873 1.817124 1.801761 0.000000 21 H 6.316268 5.544398 5.585617 6.028399 6.192451 22 H 6.976201 4.498973 4.744854 5.304454 4.639607 21 22 21 H 0.000000 22 H 2.905076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.143853 2.442098 -0.483732 2 6 0 0.496771 1.456278 0.493375 3 6 0 -0.980905 1.000377 0.812681 4 6 0 -1.399468 2.056159 -0.209913 5 1 0 0.989677 1.931805 1.369518 6 1 0 -1.279640 1.234809 1.859183 7 6 0 -1.377183 -0.424054 0.522566 8 6 0 1.449685 0.467064 -0.122032 9 8 0 -1.799111 -1.235354 1.310626 10 8 0 2.041484 0.527398 -1.169917 11 8 0 -1.243434 -0.706035 -0.816149 12 8 0 1.638055 -0.566472 0.770433 13 6 0 2.541625 -1.627935 0.361267 14 1 0 2.124650 -2.142841 -0.509512 15 1 0 3.526133 -1.208689 0.130371 16 1 0 2.565137 -2.271541 1.247762 17 6 0 -1.587359 -2.055167 -1.234320 18 1 0 -1.513755 -1.988025 -2.325402 19 1 0 -0.860333 -2.757160 -0.815226 20 1 0 -2.601541 -2.302615 -0.904243 21 1 0 0.339112 3.142617 -1.124358 22 1 0 -2.381269 2.316412 -0.527383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0995817 0.9268324 0.6645765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5803368811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000379 0.000196 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205797250742 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9948 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 0.000107414 -0.000205907 0.000039884 2 6 -0.000083352 -0.000140208 -0.000016874 3 6 0.000074360 0.000101996 0.000023025 4 6 -0.000091934 0.000216427 -0.000053628 5 1 -0.000010496 0.000011173 -0.000057638 6 1 0.000012907 -0.000025209 -0.000009745 7 6 -0.000323668 -0.000239989 0.000108214 8 6 -0.000238976 -0.000048090 -0.000187417 9 8 0.000218395 0.000189187 -0.000047197 10 8 0.000064573 -0.000020165 0.000101062 11 8 -0.000068807 0.000151802 -0.000042975 12 8 0.000226290 -0.000036936 0.000043794 13 6 0.000047777 -0.000002556 0.000038279 14 1 0.000033477 -0.000018157 -0.000033862 15 1 0.000009297 0.000060852 -0.000014394 16 1 -0.000041292 -0.000023347 0.000056700 17 6 0.000054452 0.000034795 0.000065041 18 1 0.000036142 -0.000009205 0.000028110 19 1 -0.000054244 0.000027298 -0.000016223 20 1 -0.000013397 -0.000062108 -0.000009126 21 1 0.000000134 0.000008010 -0.000012105 22 1 0.000040949 0.000030336 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323668 RMS 0.000099394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286072 RMS 0.000070817 Search for a local minimum. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 20 21 22 23 DE= -2.53D-06 DEPred=-1.34D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 7.6500D-01 1.4336D-01 Trust test= 1.89D+00 RLast= 4.78D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00045 0.00118 0.00151 0.00675 0.01256 Eigenvalues --- 0.01294 0.01308 0.01419 0.01472 0.03301 Eigenvalues --- 0.03664 0.03675 0.03911 0.04834 0.06336 Eigenvalues --- 0.06755 0.07578 0.09338 0.10381 0.10500 Eigenvalues --- 0.10957 0.11032 0.11434 0.13975 0.15599 Eigenvalues --- 0.15878 0.15995 0.16014 0.16046 0.16187 Eigenvalues --- 0.16774 0.18187 0.20207 0.23988 0.24617 Eigenvalues --- 0.25157 0.25425 0.25862 0.26246 0.28398 Eigenvalues --- 0.29624 0.31370 0.31844 0.32430 0.34808 Eigenvalues --- 0.37047 0.37136 0.37198 0.37220 0.37231 Eigenvalues --- 0.37239 0.37278 0.38449 0.41103 0.41213 Eigenvalues --- 0.44338 0.50362 0.65067 0.83837 0.96347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.60169991D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.22296 -2.50119 -0.67511 1.17814 -0.22480 Iteration 1 RMS(Cart)= 0.01921522 RMS(Int)= 0.00037801 Iteration 2 RMS(Cart)= 0.00038904 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88886 -0.00004 0.00007 0.00018 0.00025 2.88911 R2 2.53568 0.00021 -0.00006 0.00008 0.00003 2.53571 R3 2.01270 -0.00001 -0.00008 0.00003 -0.00004 2.01266 R4 2.98393 0.00021 -0.00031 0.00019 -0.00012 2.98381 R5 2.10152 0.00003 -0.00052 0.00013 -0.00039 2.10113 R6 2.84422 0.00007 0.00042 0.00029 0.00071 2.84493 R7 2.88799 -0.00002 -0.00002 0.00014 0.00013 2.88812 R8 2.10377 0.00000 0.00032 0.00000 0.00031 2.10409 R9 2.84729 0.00008 -0.00046 0.00019 -0.00027 2.84702 R10 2.01098 -0.00001 0.00003 0.00001 0.00004 2.01103 R11 2.28123 0.00029 -0.00012 0.00002 -0.00011 2.28112 R12 2.59764 0.00001 0.00044 -0.00008 0.00036 2.59801 R13 2.27704 0.00004 0.00012 0.00001 0.00013 2.27717 R14 2.60493 0.00027 -0.00094 0.00019 -0.00075 2.60418 R15 2.74714 0.00006 -0.00047 0.00012 -0.00035 2.74679 R16 2.74535 0.00005 0.00033 0.00000 0.00032 2.74567 R17 2.06772 -0.00005 0.00006 0.00005 0.00011 2.06783 R18 2.06866 -0.00006 -0.00019 -0.00004 -0.00023 2.06843 R19 2.07066 -0.00005 0.00001 0.00001 0.00002 2.07067 R20 2.07042 -0.00001 0.00016 -0.00001 0.00016 2.07058 R21 2.06750 -0.00006 0.00014 0.00005 0.00019 2.06769 R22 2.06901 -0.00006 -0.00022 -0.00007 -0.00029 2.06872 A1 1.64710 0.00003 -0.00015 0.00003 -0.00011 1.64699 A2 2.23771 -0.00001 -0.00037 0.00007 -0.00030 2.23741 A3 2.39829 -0.00002 0.00051 -0.00010 0.00041 2.39870 A4 1.49400 -0.00002 0.00010 -0.00004 0.00006 1.49406 A5 1.99716 0.00000 0.00081 -0.00003 0.00078 1.99794 A6 2.01286 0.00003 -0.00135 0.00031 -0.00105 2.01182 A7 1.95943 -0.00001 0.00085 -0.00029 0.00056 1.95999 A8 2.07763 0.00004 -0.00079 0.00009 -0.00070 2.07693 A9 1.89922 -0.00004 0.00035 -0.00003 0.00032 1.89954 A10 1.49225 0.00002 -0.00001 0.00002 0.00000 1.49225 A11 1.96103 -0.00008 -0.00035 -0.00010 -0.00046 1.96057 A12 2.07161 0.00013 0.00029 -0.00004 0.00025 2.07186 A13 1.99328 -0.00001 -0.00089 0.00017 -0.00072 1.99255 A14 2.04007 -0.00005 0.00073 -0.00001 0.00072 2.04079 A15 1.88547 -0.00001 0.00014 -0.00002 0.00012 1.88559 A16 1.64984 -0.00003 0.00006 -0.00001 0.00005 1.64989 A17 2.39221 0.00006 -0.00036 0.00009 -0.00027 2.39193 A18 2.24114 -0.00004 0.00030 -0.00008 0.00022 2.24136 A19 2.21628 -0.00017 0.00098 -0.00013 0.00085 2.21714 A20 1.93463 0.00021 -0.00064 0.00019 -0.00045 1.93418 A21 2.13165 -0.00003 -0.00033 -0.00006 -0.00038 2.13127 A22 2.25702 0.00010 -0.00134 0.00027 -0.00107 2.25596 A23 1.89081 0.00006 0.00042 0.00003 0.00045 1.89126 A24 2.13349 -0.00016 0.00098 -0.00030 0.00068 2.13416 A25 2.03476 -0.00002 -0.00028 -0.00006 -0.00033 2.03443 A26 2.03808 0.00002 0.00003 0.00000 0.00003 2.03811 A27 1.90810 0.00001 0.00138 0.00054 0.00192 1.91003 A28 1.91659 -0.00003 -0.00160 -0.00044 -0.00204 1.91455 A29 1.78712 0.00008 -0.00044 -0.00003 -0.00047 1.78665 A30 1.93381 0.00000 -0.00001 0.00000 -0.00001 1.93380 A31 1.95586 -0.00004 0.00034 -0.00001 0.00033 1.95619 A32 1.95660 -0.00002 0.00028 -0.00006 0.00022 1.95682 A33 1.78615 0.00005 -0.00043 -0.00015 -0.00058 1.78558 A34 1.90505 0.00001 0.00280 0.00079 0.00359 1.90865 A35 1.92002 -0.00004 -0.00198 -0.00072 -0.00270 1.91732 A36 1.95643 -0.00003 0.00025 0.00005 0.00031 1.95674 A37 1.95660 0.00001 -0.00015 0.00003 -0.00012 1.95648 A38 1.93376 0.00000 -0.00044 -0.00001 -0.00045 1.93331 D1 0.00210 0.00002 -0.00083 0.00011 -0.00072 0.00137 D2 -1.96116 0.00004 -0.00190 0.00046 -0.00145 -1.96260 D3 2.09904 0.00007 -0.00192 0.00025 -0.00167 2.09737 D4 -3.12735 -0.00002 -0.00036 -0.00001 -0.00036 -3.12771 D5 1.19259 0.00000 -0.00143 0.00034 -0.00109 1.19150 D6 -1.03041 0.00002 -0.00144 0.00013 -0.00131 -1.03172 D7 -0.00217 -0.00002 0.00086 -0.00011 0.00075 -0.00142 D8 -3.14072 -0.00006 0.00109 -0.00014 0.00095 -3.13977 D9 3.12532 0.00003 0.00030 0.00002 0.00032 3.12564 D10 -0.01323 -0.00001 0.00052 0.00000 0.00052 -0.01271 D11 -0.00184 -0.00002 0.00073 -0.00010 0.00064 -0.00121 D12 -1.99767 -0.00001 0.00174 -0.00028 0.00147 -1.99621 D13 2.06286 -0.00005 0.00162 -0.00011 0.00152 2.06437 D14 1.99876 -0.00003 0.00174 -0.00018 0.00157 2.00033 D15 0.00293 -0.00003 0.00275 -0.00036 0.00239 0.00533 D16 -2.21972 -0.00006 0.00264 -0.00019 0.00245 -2.21728 D17 -2.03722 -0.00005 0.00239 -0.00045 0.00195 -2.03527 D18 2.25014 -0.00005 0.00340 -0.00063 0.00278 2.25292 D19 0.02748 -0.00008 0.00329 -0.00046 0.00283 0.03031 D20 0.36426 -0.00002 -0.00074 0.00060 -0.00014 0.36413 D21 -2.84296 -0.00003 0.00032 0.00064 0.00096 -2.84200 D22 2.10152 0.00000 -0.00193 0.00080 -0.00113 2.10039 D23 -1.10570 -0.00002 -0.00087 0.00084 -0.00004 -1.10574 D24 -1.90712 -0.00001 -0.00105 0.00042 -0.00063 -1.90775 D25 1.16884 -0.00003 0.00001 0.00046 0.00046 1.16931 D26 0.00210 0.00002 -0.00083 0.00011 -0.00072 0.00138 D27 3.14105 0.00005 -0.00103 0.00013 -0.00090 3.14015 D28 1.96592 -0.00005 -0.00132 0.00002 -0.00130 1.96462 D29 -1.17831 -0.00002 -0.00152 0.00004 -0.00148 -1.17979 D30 -2.09240 -0.00013 -0.00131 0.00015 -0.00115 -2.09356 D31 1.04655 -0.00010 -0.00150 0.00017 -0.00133 1.04521 D32 2.11751 -0.00004 -0.00616 0.00044 -0.00573 2.11178 D33 -1.06159 -0.00008 -0.00571 0.00064 -0.00506 -1.06665 D34 -2.41669 0.00003 -0.00553 0.00042 -0.00511 -2.42180 D35 0.68740 -0.00001 -0.00507 0.00063 -0.00444 0.68296 D36 -0.14028 -0.00003 -0.00604 0.00064 -0.00540 -0.14569 D37 2.96381 -0.00008 -0.00558 0.00085 -0.00474 2.95907 D38 3.13604 0.00001 0.00158 0.00033 0.00190 3.13794 D39 -0.04093 -0.00003 0.00204 0.00052 0.00256 -0.03837 D40 -3.13379 0.00000 0.00032 0.00030 0.00063 -3.13317 D41 -0.05222 0.00000 0.00118 0.00036 0.00155 -0.05067 D42 3.02995 0.00004 0.03734 0.01196 0.04930 3.07925 D43 -1.17771 0.00004 0.03865 0.01230 0.05095 -1.12676 D44 0.94751 0.00002 0.03865 0.01233 0.05098 0.99849 D45 -1.12460 0.00002 0.02505 0.00802 0.03307 -1.09152 D46 1.00047 0.00002 0.02491 0.00808 0.03300 1.03347 D47 3.08186 0.00003 0.02428 0.00781 0.03208 3.11394 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.083877 0.001800 NO RMS Displacement 0.019229 0.001200 NO Predicted change in Energy=-1.163258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601453 -0.251324 -0.088475 2 6 0 -0.087481 -0.255486 0.124248 3 6 0 -0.195160 1.318115 0.051425 4 6 0 -1.691977 1.085947 -0.152081 5 1 0 0.495531 -0.678121 -0.722939 6 1 0 0.326260 1.737131 -0.838678 7 6 0 0.212291 2.127851 1.254790 8 6 0 0.379934 -0.896630 1.403663 9 8 0 1.069867 2.975955 1.303934 10 8 0 -0.189380 -1.687394 2.112652 11 8 0 -0.568328 1.813989 2.342088 12 8 0 1.675698 -0.493271 1.643205 13 6 0 2.314389 -1.018323 2.837965 14 1 0 1.767579 -0.678072 3.722617 15 1 0 2.338980 -2.111685 2.792942 16 1 0 3.317125 -0.580363 2.779804 17 6 0 -0.277447 2.522638 3.577393 18 1 0 -1.059110 2.151122 4.249367 19 1 0 0.725103 2.252854 3.922829 20 1 0 -0.354156 3.602307 3.413573 21 1 0 -2.261692 -1.085520 -0.138844 22 1 0 -2.461133 1.809061 -0.286258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528849 0.000000 3 C 2.111959 1.578962 0.000000 4 C 1.341839 2.109552 1.528325 0.000000 5 H 2.232049 1.111868 2.249812 2.867579 0.000000 6 H 2.869292 2.251429 1.113435 2.229067 2.423941 7 C 3.279406 2.654861 1.506577 2.586714 3.444578 8 C 2.562965 1.505471 2.657890 3.262479 2.140922 9 O 4.414757 3.629508 2.432592 3.649643 4.217861 10 O 2.983489 2.452446 3.644417 3.883070 3.086797 11 O 3.352685 3.071279 2.373242 2.830814 4.091064 12 O 3.714427 2.339352 3.052048 4.130159 2.650585 13 C 4.948349 3.703398 4.418324 5.423956 4.012982 14 H 5.104597 4.070391 4.616791 5.485761 4.623968 15 H 5.224032 4.056489 5.069646 5.928458 4.220761 16 H 5.703306 4.329995 4.835744 6.038513 4.498906 17 C 4.783978 4.436020 3.726942 4.239570 5.416199 18 H 4.988262 4.873647 4.366123 4.572512 5.928352 19 H 5.270136 4.623989 4.087589 4.879430 5.497862 20 H 5.354490 5.076745 4.067782 4.564616 6.012883 21 H 1.065052 2.342086 3.175566 2.244998 2.847704 22 H 2.241284 3.172554 2.343009 1.064189 3.888268 6 7 8 9 10 6 H 0.000000 7 C 2.132665 0.000000 8 C 3.459432 3.032780 0.000000 9 O 2.584265 1.207117 3.934828 0.000000 10 O 4.550121 3.931076 1.205027 4.897607 0.000000 11 O 3.305067 1.374806 3.021142 2.260887 3.529295 12 O 3.599364 3.026996 1.378071 3.538032 2.263807 13 C 5.006285 4.101667 2.411254 4.456046 2.691206 14 H 5.358733 4.047505 2.711249 4.437201 2.727711 15 H 5.661545 4.986219 2.691526 5.450860 2.652436 16 H 5.235405 4.393186 3.258969 4.458224 3.737136 17 C 4.525834 2.406280 4.104710 2.681299 4.458430 18 H 5.289504 3.253382 4.411085 3.726724 4.478414 19 H 4.805934 2.719749 4.047788 2.738677 4.431543 20 H 4.692919 2.674925 4.981873 2.621208 5.449815 21 H 3.892893 4.288188 3.064832 5.447611 3.118648 22 H 2.842517 3.102202 4.271798 4.044541 4.810492 11 12 13 14 15 11 O 0.000000 12 O 3.293560 0.000000 13 C 4.071602 1.452948 0.000000 14 H 3.684114 2.089629 1.094249 0.000000 15 H 4.905775 2.093108 1.094565 1.801677 0.000000 16 H 4.584895 1.998431 1.095752 1.816463 1.817109 17 C 1.453539 4.080633 4.450031 3.801022 5.379405 18 H 1.998059 4.611298 4.839208 4.033854 5.642669 19 H 2.089093 3.693443 3.795175 3.117237 4.788574 20 H 2.095717 4.901864 5.366812 4.787370 6.347272 21 H 4.174884 4.362281 5.459526 5.595705 5.551086 22 H 3.238971 5.112429 6.368711 6.335528 6.920607 16 17 18 19 20 16 H 0.000000 17 C 4.815154 0.000000 18 H 5.363960 1.095706 0.000000 19 H 4.006520 1.094174 1.816698 0.000000 20 H 5.601312 1.094717 1.816989 1.801434 0.000000 21 H 6.316398 5.546751 5.583767 6.046724 6.183371 22 H 6.964076 4.495050 4.759682 5.297685 4.619939 21 22 21 H 0.000000 22 H 2.905186 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.134242 2.443250 -0.482134 2 6 0 0.502336 1.454743 0.495109 3 6 0 -0.977012 1.003446 0.812885 4 6 0 -1.391268 2.060492 -0.210259 5 1 0 0.996754 1.927359 1.371713 6 1 0 -1.275987 1.239870 1.859047 7 6 0 -1.377362 -0.419878 0.523675 8 6 0 1.451582 0.462326 -0.121726 9 8 0 -1.797696 -1.231417 1.312254 10 8 0 2.042617 0.522532 -1.170126 11 8 0 -1.248761 -0.701101 -0.815902 12 8 0 1.635809 -0.573321 0.768542 13 6 0 2.535953 -1.637293 0.357737 14 1 0 2.135939 -2.128451 -0.534527 15 1 0 3.530221 -1.223963 0.161116 16 1 0 2.529816 -2.299923 1.230408 17 6 0 -1.599342 -2.048395 -1.233835 18 1 0 -1.478043 -1.994519 -2.321473 19 1 0 -0.906671 -2.761628 -0.776976 20 1 0 -2.631679 -2.270458 -0.945090 21 1 0 0.351846 3.142628 -1.121605 22 1 0 -2.371819 2.323404 -0.529469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0994578 0.9269708 0.6645825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5753391842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000366 -0.000090 0.001910 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205802669440 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9948 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 0.000217192 -0.000172769 0.000047909 2 6 -0.000081643 -0.000172575 0.000206593 3 6 0.000062261 0.000138722 -0.000157709 4 6 -0.000093641 0.000178874 -0.000040777 5 1 -0.000004746 -0.000002731 -0.000091248 6 1 0.000004958 -0.000026442 0.000051646 7 6 -0.000446728 -0.000268038 0.000234667 8 6 -0.000527488 -0.000099309 -0.000359953 9 8 0.000256632 0.000196815 -0.000092317 10 8 0.000171464 0.000016955 0.000114418 11 8 -0.000018911 0.000119969 -0.000146243 12 8 0.000363472 -0.000020172 0.000120701 13 6 0.000008734 0.000026318 -0.000033244 14 1 0.000040485 -0.000012602 -0.000030125 15 1 0.000018464 0.000054653 -0.000007747 16 1 -0.000033907 -0.000040766 0.000071877 17 6 0.000032414 0.000071949 0.000162581 18 1 0.000056486 0.000008596 0.000023806 19 1 -0.000059455 0.000006799 -0.000024015 20 1 -0.000013528 -0.000063767 -0.000023433 21 1 -0.000019963 0.000021626 -0.000018090 22 1 0.000067450 0.000037896 -0.000009298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527488 RMS 0.000146295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396808 RMS 0.000088084 Search for a local minimum. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.42D-06 DEPred=-1.16D-06 R= 4.66D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 7.6500D-01 3.1615D-01 Trust test= 4.66D+00 RLast= 1.05D-01 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00022 0.00113 0.00141 0.00681 0.01257 Eigenvalues --- 0.01294 0.01311 0.01438 0.01468 0.03302 Eigenvalues --- 0.03638 0.03662 0.03923 0.04839 0.06209 Eigenvalues --- 0.06708 0.07583 0.08689 0.10382 0.10491 Eigenvalues --- 0.10941 0.11034 0.11463 0.13944 0.15610 Eigenvalues --- 0.15920 0.15995 0.16017 0.16069 0.16202 Eigenvalues --- 0.16720 0.18305 0.20205 0.23748 0.24562 Eigenvalues --- 0.25141 0.25671 0.25794 0.26234 0.28346 Eigenvalues --- 0.29659 0.31643 0.32142 0.32866 0.35074 Eigenvalues --- 0.37111 0.37137 0.37181 0.37202 0.37232 Eigenvalues --- 0.37234 0.37276 0.37826 0.41144 0.41238 Eigenvalues --- 0.46528 0.51492 0.63513 0.84673 0.89153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.18638784D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.75357 -3.82068 -1.58952 3.73170 -1.07507 Iteration 1 RMS(Cart)= 0.03863989 RMS(Int)= 0.00152321 Iteration 2 RMS(Cart)= 0.00157348 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88911 -0.00009 0.00007 -0.00033 -0.00026 2.88885 R2 2.53571 0.00018 0.00015 0.00002 0.00017 2.53588 R3 2.01266 0.00000 -0.00011 0.00005 -0.00006 2.01260 R4 2.98381 0.00024 0.00028 -0.00010 0.00018 2.98399 R5 2.10113 0.00007 -0.00044 0.00017 -0.00027 2.10086 R6 2.84493 -0.00006 0.00098 -0.00101 -0.00003 2.84490 R7 2.88812 -0.00008 0.00012 -0.00020 -0.00008 2.88804 R8 2.10409 -0.00005 0.00051 -0.00022 0.00029 2.10438 R9 2.84702 0.00009 -0.00033 -0.00009 -0.00043 2.84659 R10 2.01103 -0.00002 -0.00005 0.00002 -0.00003 2.01099 R11 2.28112 0.00032 0.00021 -0.00005 0.00016 2.28128 R12 2.59801 -0.00004 0.00033 -0.00028 0.00006 2.59806 R13 2.27717 -0.00002 0.00007 -0.00010 -0.00003 2.27714 R14 2.60418 0.00040 -0.00004 -0.00004 -0.00007 2.60411 R15 2.74679 0.00013 -0.00011 0.00010 -0.00001 2.74678 R16 2.74567 0.00001 0.00051 -0.00020 0.00031 2.74599 R17 2.06783 -0.00005 0.00010 0.00009 0.00019 2.06802 R18 2.06843 -0.00005 -0.00054 0.00001 -0.00053 2.06790 R19 2.07067 -0.00005 -0.00016 0.00008 -0.00007 2.07060 R20 2.07058 -0.00003 0.00021 -0.00004 0.00017 2.07075 R21 2.06769 -0.00006 0.00018 0.00012 0.00030 2.06799 R22 2.06872 -0.00006 -0.00066 -0.00006 -0.00072 2.06799 A1 1.64699 0.00006 0.00005 -0.00004 0.00001 1.64700 A2 2.23741 0.00000 -0.00019 0.00009 -0.00010 2.23731 A3 2.39870 -0.00006 0.00015 -0.00005 0.00009 2.39879 A4 1.49406 -0.00005 -0.00003 0.00008 0.00005 1.49411 A5 1.99794 -0.00001 0.00067 -0.00050 0.00017 1.99811 A6 2.01182 0.00006 -0.00039 0.00036 -0.00004 2.01178 A7 1.95999 -0.00001 0.00051 -0.00023 0.00028 1.96027 A8 2.07693 0.00007 -0.00178 0.00066 -0.00111 2.07582 A9 1.89954 -0.00006 0.00082 -0.00030 0.00052 1.90006 A10 1.49225 0.00002 -0.00001 -0.00005 -0.00006 1.49219 A11 1.96057 -0.00006 -0.00114 0.00048 -0.00066 1.95991 A12 2.07186 0.00012 0.00075 -0.00028 0.00047 2.07234 A13 1.99255 0.00000 -0.00080 0.00030 -0.00050 1.99206 A14 2.04079 -0.00006 0.00108 -0.00044 0.00064 2.04142 A15 1.88559 -0.00001 0.00001 0.00002 0.00003 1.88562 A16 1.64989 -0.00003 -0.00001 0.00001 0.00000 1.64989 A17 2.39193 0.00009 0.00005 0.00014 0.00019 2.39213 A18 2.24136 -0.00006 -0.00004 -0.00016 -0.00020 2.24116 A19 2.21714 -0.00025 0.00019 -0.00009 0.00010 2.21724 A20 1.93418 0.00025 0.00038 -0.00012 0.00026 1.93444 A21 2.13127 0.00000 -0.00053 0.00023 -0.00030 2.13097 A22 2.25596 0.00022 -0.00006 0.00038 0.00033 2.25628 A23 1.89126 0.00002 0.00009 -0.00033 -0.00024 1.89102 A24 2.13416 -0.00025 0.00008 -0.00005 0.00003 2.13419 A25 2.03443 -0.00002 -0.00069 0.00009 -0.00061 2.03382 A26 2.03811 0.00000 0.00000 -0.00014 -0.00013 2.03798 A27 1.91003 0.00001 0.00345 0.00065 0.00410 1.91413 A28 1.91455 -0.00002 -0.00358 -0.00059 -0.00417 1.91038 A29 1.78665 0.00011 -0.00028 0.00009 -0.00019 1.78646 A30 1.93380 0.00000 0.00007 -0.00005 0.00002 1.93382 A31 1.95619 -0.00005 0.00011 0.00006 0.00016 1.95635 A32 1.95682 -0.00004 0.00020 -0.00014 0.00005 1.95687 A33 1.78558 0.00008 -0.00069 0.00010 -0.00059 1.78498 A34 1.90865 -0.00002 0.00619 0.00069 0.00689 1.91553 A35 1.91732 -0.00006 -0.00498 -0.00120 -0.00618 1.91114 A36 1.95674 -0.00003 0.00020 0.00022 0.00041 1.95715 A37 1.95648 0.00001 -0.00003 0.00003 0.00000 1.95648 A38 1.93331 0.00002 -0.00063 0.00013 -0.00050 1.93281 D1 0.00137 0.00001 0.00007 -0.00008 -0.00001 0.00137 D2 -1.96260 0.00005 -0.00055 0.00019 -0.00036 -1.96296 D3 2.09737 0.00008 -0.00201 0.00077 -0.00124 2.09613 D4 -3.12771 -0.00003 -0.00065 0.00019 -0.00046 -3.12817 D5 1.19150 0.00001 -0.00128 0.00046 -0.00081 1.19069 D6 -1.03172 0.00004 -0.00273 0.00104 -0.00169 -1.03341 D7 -0.00142 -0.00001 -0.00007 0.00008 0.00001 -0.00141 D8 -3.13977 -0.00006 0.00052 0.00003 0.00056 -3.13921 D9 3.12564 0.00004 0.00076 -0.00023 0.00053 3.12617 D10 -0.01271 0.00000 0.00136 -0.00028 0.00108 -0.01163 D11 -0.00121 -0.00001 -0.00006 0.00007 0.00001 -0.00120 D12 -1.99621 -0.00001 0.00092 -0.00029 0.00064 -1.99557 D13 2.06437 -0.00004 0.00134 -0.00053 0.00081 2.06518 D14 2.00033 -0.00004 0.00071 -0.00046 0.00024 2.00057 D15 0.00533 -0.00004 0.00169 -0.00082 0.00087 0.00620 D16 -2.21728 -0.00007 0.00211 -0.00107 0.00104 -2.21623 D17 -2.03527 -0.00007 0.00075 -0.00052 0.00024 -2.03503 D18 2.25292 -0.00007 0.00174 -0.00087 0.00087 2.25378 D19 0.03031 -0.00010 0.00215 -0.00112 0.00104 0.03135 D20 0.36413 -0.00002 -0.00507 -0.00054 -0.00562 0.35851 D21 -2.84200 -0.00004 -0.00301 -0.00041 -0.00342 -2.84542 D22 2.10039 0.00000 -0.00637 0.00016 -0.00621 2.09418 D23 -1.10574 -0.00003 -0.00431 0.00029 -0.00402 -1.10976 D24 -1.90775 -0.00001 -0.00642 0.00012 -0.00629 -1.91404 D25 1.16931 -0.00003 -0.00435 0.00025 -0.00410 1.16521 D26 0.00138 0.00001 0.00007 -0.00008 -0.00001 0.00137 D27 3.14015 0.00005 -0.00045 -0.00003 -0.00048 3.13966 D28 1.96462 -0.00004 -0.00127 0.00046 -0.00081 1.96381 D29 -1.17979 -0.00001 -0.00179 0.00050 -0.00129 -1.18108 D30 -2.09356 -0.00012 -0.00100 0.00036 -0.00064 -2.09420 D31 1.04521 -0.00008 -0.00152 0.00040 -0.00112 1.04409 D32 2.11178 -0.00004 -0.01114 -0.00036 -0.01150 2.10028 D33 -1.06665 -0.00007 -0.01002 0.00040 -0.00963 -1.07628 D34 -2.42180 0.00003 -0.01000 -0.00088 -0.01088 -2.43267 D35 0.68296 -0.00001 -0.00887 -0.00013 -0.00900 0.67396 D36 -0.14569 -0.00004 -0.01018 -0.00082 -0.01100 -0.15668 D37 2.95907 -0.00007 -0.00906 -0.00006 -0.00912 2.94995 D38 3.13794 0.00001 0.00366 0.00040 0.00406 -3.14119 D39 -0.03837 -0.00003 0.00473 0.00110 0.00583 -0.03254 D40 -3.13317 0.00001 0.00160 0.00069 0.00229 -3.13087 D41 -0.05067 0.00000 0.00349 0.00083 0.00432 -0.04636 D42 3.07925 0.00004 0.08826 0.01407 0.10234 -3.10160 D43 -1.12676 0.00003 0.09089 0.01468 0.10558 -1.02119 D44 0.99849 0.00001 0.09091 0.01452 0.10542 1.10392 D45 -1.09152 0.00002 0.05899 0.00971 0.06870 -1.02282 D46 1.03347 0.00001 0.05901 0.00968 0.06869 1.10216 D47 3.11394 0.00002 0.05747 0.00930 0.06678 -3.10247 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.185336 0.001800 NO RMS Displacement 0.038746 0.001200 NO Predicted change in Energy=-8.200722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603267 -0.247209 -0.087096 2 6 0 -0.089572 -0.257926 0.126394 3 6 0 -0.190225 1.316200 0.052786 4 6 0 -1.687902 1.090506 -0.151371 5 1 0 0.492078 -0.683756 -0.719944 6 1 0 0.333226 1.731806 -0.837918 7 6 0 0.220978 2.125201 1.255085 8 6 0 0.374200 -0.899042 1.407128 9 8 0 1.089667 2.961934 1.306016 10 8 0 -0.200850 -1.682012 2.120097 11 8 0 -0.568495 1.824870 2.339846 12 8 0 1.673129 -0.504585 1.644115 13 6 0 2.310159 -1.033451 2.838281 14 1 0 1.730202 -0.749338 3.721759 15 1 0 2.388074 -2.122013 2.758156 16 1 0 3.291592 -0.546766 2.815602 17 6 0 -0.277600 2.538846 3.572073 18 1 0 -0.997146 2.098820 4.271644 19 1 0 0.757684 2.350929 3.872801 20 1 0 -0.449794 3.609273 3.423409 21 1 0 -2.266985 -1.078579 -0.137779 22 1 0 -2.453714 1.817075 -0.285865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528714 0.000000 3 C 2.111990 1.579057 0.000000 4 C 1.341930 2.109522 1.528285 0.000000 5 H 2.231936 1.111726 2.249994 2.867681 0.000000 6 H 2.868839 2.251153 1.113589 2.228805 2.423653 7 C 3.279886 2.655124 1.506352 2.586994 3.444484 8 C 2.562804 1.505455 2.657087 3.261822 2.141186 9 O 4.414889 3.626239 2.432519 3.652548 4.213393 10 O 2.982806 2.452602 3.641862 3.880431 3.089093 11 O 3.354745 3.076813 2.373285 2.828167 4.096381 12 O 3.714580 2.339109 3.052814 4.130934 2.648728 13 C 4.948828 3.703306 4.419475 5.425284 4.011068 14 H 5.086406 4.059522 4.627727 5.483576 4.611505 15 H 5.247967 4.066906 5.078185 5.949724 4.214329 16 H 5.698687 4.329843 4.819424 6.023201 4.511777 17 C 4.786336 4.441846 3.726645 4.236824 5.422082 18 H 4.986968 4.853972 4.366049 4.588780 5.905630 19 H 5.291994 4.643225 4.069609 4.874784 5.511186 20 H 5.341030 5.094635 4.084932 4.544905 6.040248 21 H 1.065020 2.341877 3.175565 2.245095 2.847320 22 H 2.241437 3.172500 2.342849 1.064171 3.888480 6 7 8 9 10 6 H 0.000000 7 C 2.132609 0.000000 8 C 3.458796 3.031936 0.000000 9 O 2.584931 1.207201 3.928008 0.000000 10 O 4.548543 3.926965 1.205010 4.888189 0.000000 11 O 3.304534 1.374836 3.029576 2.260800 3.532941 12 O 3.599621 3.029168 1.378033 3.531500 2.263778 13 C 5.006930 4.104664 2.411265 4.449779 2.691019 14 H 5.375712 4.077403 2.686758 4.474331 2.676596 15 H 5.657391 4.999436 2.715995 5.444363 2.702453 16 H 5.224177 4.359276 3.258692 4.408889 3.737601 17 C 4.524648 2.405850 4.114717 2.680193 4.464276 18 H 5.292656 3.253329 4.367289 3.727560 4.422435 19 H 4.770153 2.681687 4.097428 2.659309 4.500597 20 H 4.721961 2.711833 5.006921 2.696728 5.455116 21 H 3.892243 4.288850 3.065099 5.447697 3.119463 22 H 2.842370 3.102168 4.270903 4.049732 4.807042 11 12 13 14 15 11 O 0.000000 12 O 3.306853 0.000000 13 C 4.087185 1.453113 0.000000 14 H 3.717559 2.092789 1.094351 0.000000 15 H 4.949159 2.090050 1.094285 1.801544 0.000000 16 H 4.555357 1.998395 1.095713 1.816616 1.816879 17 C 1.453535 4.096930 4.471717 3.855623 5.430643 18 H 1.997657 4.562016 4.775345 3.981559 5.618345 19 H 2.094144 3.736180 3.864511 3.252732 4.889563 20 H 2.091003 4.959488 5.432734 4.882509 6.429907 21 H 4.177740 4.362237 5.459781 5.566143 5.580750 22 H 3.232409 5.113293 6.370264 6.336615 6.944451 16 17 18 19 20 16 H 0.000000 17 C 4.778324 0.000000 18 H 5.245232 1.095796 0.000000 19 H 3.991867 1.094332 1.817158 0.000000 20 H 5.624950 1.094334 1.816746 1.800940 0.000000 21 H 6.316887 5.550353 5.581341 6.082343 6.161185 22 H 6.943730 4.487773 4.792896 5.281342 4.581090 21 22 21 H 0.000000 22 H 2.905445 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.120124 2.444269 -0.479388 2 6 0 0.513747 1.451188 0.494759 3 6 0 -0.967193 1.007359 0.816091 4 6 0 -1.378530 2.067900 -0.204551 5 1 0 1.013388 1.919796 1.370374 6 1 0 -1.261593 1.244940 1.863452 7 6 0 -1.376236 -0.413370 0.527456 8 6 0 1.454654 0.453460 -0.126230 9 8 0 -1.788687 -1.226376 1.318809 10 8 0 2.038420 0.508191 -1.178974 11 8 0 -1.264565 -0.691393 -0.814336 12 8 0 1.638945 -0.581686 0.764548 13 6 0 2.533996 -1.649212 0.351256 14 1 0 2.168974 -2.096853 -0.578249 15 1 0 3.543406 -1.247866 0.219073 16 1 0 2.474035 -2.345408 1.195237 17 6 0 -1.630376 -2.034823 -1.231640 18 1 0 -1.417056 -2.011125 -2.306210 19 1 0 -1.011417 -2.767272 -0.704411 20 1 0 -2.691736 -2.204852 -1.026278 21 1 0 0.368031 3.142057 -1.118969 22 1 0 -2.358563 2.336070 -0.520906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996217 0.9249485 0.6642494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4841698598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000516 -0.001478 0.003231 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205812665188 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9948 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 0.000158718 -0.000060547 -0.000004885 2 6 -0.000055368 -0.000100281 0.000323024 3 6 0.000035476 0.000127239 -0.000388137 4 6 -0.000103246 0.000065822 0.000006908 5 1 0.000031085 -0.000014565 -0.000121206 6 1 0.000000128 -0.000019806 0.000100163 7 6 -0.000358259 -0.000174996 0.000298523 8 6 -0.000487686 -0.000106017 -0.000355648 9 8 0.000194362 0.000128878 -0.000099418 10 8 0.000160045 -0.000009567 0.000131075 11 8 0.000082004 0.000092003 -0.000209975 12 8 0.000353216 -0.000050555 0.000202421 13 6 -0.000024231 0.000086611 -0.000116310 14 1 0.000024280 0.000001852 -0.000007127 15 1 0.000025631 0.000010979 -0.000005853 16 1 -0.000001359 -0.000046717 0.000069220 17 6 -0.000061447 0.000020373 0.000232780 18 1 0.000068213 0.000055415 0.000028281 19 1 -0.000016611 -0.000037155 -0.000020696 20 1 -0.000034393 -0.000020299 -0.000037725 21 1 -0.000041839 0.000024891 -0.000006947 22 1 0.000051279 0.000026443 -0.000018467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487686 RMS 0.000146799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380966 RMS 0.000080535 Search for a local minimum. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.00D-05 DEPred=-8.20D-07 R= 1.22D+01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 7.6500D-01 6.5474D-01 Trust test= 1.22D+01 RLast= 2.18D-01 DXMaxT set to 6.55D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 -1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00015 0.00116 0.00135 0.00691 0.01259 Eigenvalues --- 0.01294 0.01312 0.01401 0.01467 0.03303 Eigenvalues --- 0.03604 0.03683 0.03909 0.04654 0.06081 Eigenvalues --- 0.06637 0.07592 0.08602 0.10382 0.10492 Eigenvalues --- 0.10937 0.11034 0.11529 0.13929 0.15624 Eigenvalues --- 0.15933 0.15993 0.16028 0.16073 0.16258 Eigenvalues --- 0.16729 0.18359 0.20275 0.23122 0.24697 Eigenvalues --- 0.25119 0.25706 0.25800 0.26353 0.28253 Eigenvalues --- 0.29699 0.31253 0.31898 0.32745 0.35279 Eigenvalues --- 0.36846 0.37144 0.37190 0.37213 0.37232 Eigenvalues --- 0.37234 0.37284 0.37444 0.41094 0.41260 Eigenvalues --- 0.46434 0.50025 0.58176 0.80782 0.86452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.11019511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92131 -0.98684 -0.58829 0.38557 0.26825 Iteration 1 RMS(Cart)= 0.03121284 RMS(Int)= 0.00095097 Iteration 2 RMS(Cart)= 0.00098052 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88885 -0.00002 -0.00046 0.00027 -0.00020 2.88865 R2 2.53588 0.00007 0.00019 -0.00026 -0.00007 2.53581 R3 2.01260 0.00001 -0.00005 0.00004 -0.00001 2.01259 R4 2.98399 0.00021 0.00035 0.00019 0.00054 2.98453 R5 2.10086 0.00011 0.00004 0.00027 0.00032 2.10117 R6 2.84490 -0.00001 -0.00042 0.00021 -0.00021 2.84469 R7 2.88804 -0.00005 -0.00011 0.00015 0.00004 2.88808 R8 2.10438 -0.00009 0.00015 -0.00021 -0.00006 2.10432 R9 2.84659 0.00015 -0.00025 0.00037 0.00011 2.84671 R10 2.01099 -0.00002 -0.00009 0.00002 -0.00007 2.01092 R11 2.28128 0.00022 0.00035 -0.00002 0.00033 2.28161 R12 2.59806 -0.00005 -0.00026 -0.00003 -0.00029 2.59777 R13 2.27714 0.00001 -0.00012 0.00010 -0.00002 2.27712 R14 2.60411 0.00038 0.00065 0.00016 0.00081 2.60492 R15 2.74678 0.00017 0.00028 0.00022 0.00050 2.74728 R16 2.74599 -0.00006 0.00014 -0.00019 -0.00004 2.74594 R17 2.06802 -0.00002 0.00009 0.00011 0.00020 2.06822 R18 2.06790 -0.00001 -0.00045 0.00010 -0.00035 2.06755 R19 2.07060 -0.00002 -0.00015 0.00008 -0.00007 2.07053 R20 2.07075 -0.00005 0.00007 -0.00009 -0.00001 2.07074 R21 2.06799 -0.00002 0.00014 0.00019 0.00033 2.06832 R22 2.06799 -0.00001 -0.00060 0.00009 -0.00051 2.06748 A1 1.64700 0.00007 0.00013 0.00009 0.00022 1.64722 A2 2.23731 0.00001 0.00015 0.00010 0.00024 2.23755 A3 2.39879 -0.00008 -0.00027 -0.00019 -0.00045 2.39834 A4 1.49411 -0.00007 0.00000 -0.00012 -0.00012 1.49398 A5 1.99811 0.00000 -0.00051 -0.00013 -0.00065 1.99746 A6 2.01178 0.00007 0.00102 0.00019 0.00121 2.01298 A7 1.96027 -0.00002 -0.00022 -0.00038 -0.00060 1.95967 A8 2.07582 0.00011 -0.00088 0.00074 -0.00014 2.07567 A9 1.90006 -0.00007 0.00043 -0.00024 0.00019 1.90025 A10 1.49219 0.00003 -0.00007 -0.00002 -0.00009 1.49210 A11 1.95991 -0.00002 -0.00060 0.00036 -0.00024 1.95967 A12 2.07234 0.00005 0.00060 -0.00066 -0.00005 2.07228 A13 1.99206 0.00001 0.00002 0.00043 0.00045 1.99250 A14 2.04142 -0.00005 0.00015 -0.00009 0.00006 2.04148 A15 1.88562 -0.00001 -0.00010 0.00001 -0.00009 1.88553 A16 1.64989 -0.00002 -0.00006 0.00006 0.00000 1.64989 A17 2.39213 0.00006 0.00049 -0.00006 0.00043 2.39256 A18 2.24116 -0.00004 -0.00043 0.00000 -0.00043 2.24073 A19 2.21724 -0.00022 -0.00075 -0.00001 -0.00076 2.21648 A20 1.93444 0.00017 0.00087 -0.00027 0.00060 1.93504 A21 2.13097 0.00005 -0.00008 0.00029 0.00021 2.13118 A22 2.25628 0.00022 0.00134 0.00008 0.00142 2.25770 A23 1.89102 0.00003 -0.00064 0.00014 -0.00050 1.89052 A24 2.13419 -0.00025 -0.00060 -0.00023 -0.00083 2.13336 A25 2.03382 0.00011 -0.00047 0.00081 0.00034 2.03416 A26 2.03798 0.00004 -0.00016 0.00032 0.00016 2.03814 A27 1.91413 0.00000 0.00294 0.00037 0.00331 1.91744 A28 1.91038 -0.00001 -0.00296 -0.00046 -0.00342 1.90695 A29 1.78646 0.00012 0.00020 0.00032 0.00052 1.78698 A30 1.93382 0.00000 0.00007 0.00001 0.00009 1.93391 A31 1.95635 -0.00005 -0.00015 -0.00001 -0.00016 1.95619 A32 1.95687 -0.00005 -0.00009 -0.00021 -0.00030 1.95657 A33 1.78498 0.00014 -0.00021 0.00079 0.00057 1.78555 A34 1.91553 -0.00006 0.00471 0.00021 0.00492 1.92045 A35 1.91114 -0.00008 -0.00456 -0.00103 -0.00559 1.90555 A36 1.95715 -0.00003 0.00012 0.00001 0.00012 1.95728 A37 1.95648 -0.00001 0.00014 -0.00025 -0.00012 1.95636 A38 1.93281 0.00005 -0.00019 0.00027 0.00008 1.93289 D1 0.00137 -0.00001 0.00069 0.00024 0.00093 0.00230 D2 -1.96296 0.00005 0.00098 0.00074 0.00172 -1.96124 D3 2.09613 0.00009 -0.00011 0.00104 0.00093 2.09706 D4 -3.12817 -0.00004 -0.00019 0.00065 0.00047 -3.12770 D5 1.19069 0.00002 0.00011 0.00115 0.00126 1.19195 D6 -1.03341 0.00006 -0.00099 0.00145 0.00046 -1.03294 D7 -0.00141 0.00001 -0.00071 -0.00025 -0.00096 -0.00238 D8 -3.13921 -0.00003 -0.00017 -0.00077 -0.00094 -3.14016 D9 3.12617 0.00004 0.00031 -0.00072 -0.00041 3.12575 D10 -0.01163 0.00000 0.00085 -0.00124 -0.00039 -0.01203 D11 -0.00120 0.00001 -0.00060 -0.00021 -0.00082 -0.00202 D12 -1.99557 -0.00001 -0.00054 -0.00070 -0.00124 -1.99681 D13 2.06518 -0.00002 -0.00035 -0.00046 -0.00081 2.06437 D14 2.00057 -0.00003 -0.00118 -0.00045 -0.00163 1.99894 D15 0.00620 -0.00005 -0.00112 -0.00093 -0.00205 0.00415 D16 -2.21623 -0.00006 -0.00093 -0.00070 -0.00163 -2.21786 D17 -2.03503 -0.00005 -0.00162 -0.00050 -0.00211 -2.03715 D18 2.25378 -0.00007 -0.00155 -0.00098 -0.00254 2.25124 D19 0.03135 -0.00008 -0.00136 -0.00075 -0.00211 0.02924 D20 0.35851 -0.00001 -0.00585 -0.00102 -0.00688 0.35164 D21 -2.84542 -0.00004 -0.00406 -0.00119 -0.00525 -2.85067 D22 2.09418 0.00000 -0.00570 -0.00064 -0.00635 2.08783 D23 -1.10976 -0.00003 -0.00391 -0.00081 -0.00472 -1.11448 D24 -1.91404 0.00000 -0.00639 -0.00078 -0.00717 -1.92121 D25 1.16521 -0.00003 -0.00460 -0.00095 -0.00555 1.15966 D26 0.00137 -0.00001 0.00069 0.00024 0.00093 0.00230 D27 3.13966 0.00002 0.00022 0.00069 0.00092 3.14058 D28 1.96381 -0.00002 -0.00001 0.00067 0.00066 1.96447 D29 -1.18108 0.00001 -0.00047 0.00112 0.00065 -1.18043 D30 -2.09420 -0.00007 0.00001 0.00102 0.00103 -2.09317 D31 1.04409 -0.00003 -0.00046 0.00147 0.00102 1.04511 D32 2.10028 -0.00002 -0.00955 0.00024 -0.00930 2.09097 D33 -1.07628 -0.00004 -0.00821 0.00053 -0.00767 -1.08395 D34 -2.43267 0.00001 -0.00917 -0.00025 -0.00942 -2.44209 D35 0.67396 -0.00001 -0.00783 0.00004 -0.00779 0.66617 D36 -0.15668 -0.00002 -0.00911 0.00029 -0.00882 -0.16550 D37 2.94995 -0.00004 -0.00777 0.00058 -0.00719 2.94276 D38 -3.14119 0.00002 0.00295 0.00103 0.00398 -3.13721 D39 -0.03254 -0.00001 0.00419 0.00130 0.00550 -0.02704 D40 -3.13087 0.00002 0.00185 0.00089 0.00274 -3.12813 D41 -0.04636 0.00001 0.00358 0.00075 0.00432 -0.04203 D42 -3.10160 0.00001 0.07289 0.00951 0.08240 -3.01920 D43 -1.02119 0.00002 0.07502 0.01004 0.08507 -0.93611 D44 1.10392 -0.00001 0.07488 0.00984 0.08471 1.18863 D45 -1.02282 0.00001 0.04884 0.00684 0.05569 -0.96713 D46 1.10216 0.00001 0.04891 0.00680 0.05571 1.15786 D47 -3.10247 0.00001 0.04759 0.00651 0.05410 -3.04836 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.157556 0.001800 NO RMS Displacement 0.031268 0.001200 NO Predicted change in Energy=-2.245694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605084 -0.242829 -0.084514 2 6 0 -0.091722 -0.260049 0.130163 3 6 0 -0.185466 1.314686 0.054349 4 6 0 -1.683781 1.095058 -0.151899 5 1 0 0.488203 -0.689062 -0.715970 6 1 0 0.341615 1.726639 -0.835873 7 6 0 0.227359 2.123426 1.256344 8 6 0 0.369861 -0.901142 1.411569 9 8 0 1.105804 2.950053 1.308997 10 8 0 -0.209147 -1.675986 2.130172 11 8 0 -0.570864 1.835598 2.337892 12 8 0 1.673050 -0.516404 1.643594 13 6 0 2.310605 -1.049325 2.835648 14 1 0 1.708417 -0.810446 3.717770 15 1 0 2.429856 -2.131562 2.727974 16 1 0 3.273701 -0.526897 2.840602 17 6 0 -0.282455 2.554713 3.568026 18 1 0 -0.948448 2.064297 4.286844 19 1 0 0.772333 2.434305 3.834241 20 1 0 -0.529811 3.611841 3.432836 21 1 0 -2.272737 -1.071095 -0.134267 22 1 0 -2.445849 1.824962 -0.289278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528610 0.000000 3 C 2.111978 1.579343 0.000000 4 C 1.341892 2.109626 1.528307 0.000000 5 H 2.231527 1.111893 2.249939 2.866840 0.000000 6 H 2.869317 2.251207 1.113559 2.229112 2.423113 7 C 3.279468 2.655381 1.506412 2.587110 3.445018 8 C 2.563601 1.505344 2.657128 3.262927 2.141355 9 O 4.414214 3.623323 2.432271 3.654723 4.210116 10 O 2.984529 2.453305 3.640567 3.880861 3.092061 11 O 3.355223 3.081457 2.373700 2.825959 4.101414 12 O 3.715826 2.338934 3.054943 4.133874 2.645980 13 C 4.950798 3.703212 4.422052 5.429450 4.008107 14 H 5.075317 4.051465 4.639358 5.487467 4.600185 15 H 5.268600 4.075481 5.085746 5.968815 4.208512 16 H 5.695572 4.329407 4.808375 6.013520 4.520453 17 C 4.787132 4.447265 3.727332 4.234637 5.428499 18 H 4.986258 4.838858 4.365555 4.602453 5.888386 19 H 5.308088 4.661150 4.056909 4.869844 5.526352 20 H 5.327892 5.107944 4.099959 4.529477 6.061906 21 H 1.065017 2.341910 3.175568 2.244861 2.847300 22 H 2.241556 3.172556 2.342604 1.064134 3.887293 6 7 8 9 10 6 H 0.000000 7 C 2.132572 0.000000 8 C 3.457893 3.031899 0.000000 9 O 2.584800 1.207374 3.922224 0.000000 10 O 4.547375 3.922964 1.205000 4.878900 0.000000 11 O 3.304130 1.374682 3.038550 2.260940 3.536270 12 O 3.598849 3.034582 1.378463 3.528463 2.263637 13 C 5.006292 4.111017 2.411730 4.447160 2.690641 14 H 5.388935 4.106064 2.668056 4.506294 2.635655 15 H 5.652209 5.012146 2.736866 5.439616 2.743948 16 H 5.214597 4.337543 3.257987 4.374331 3.735685 17 C 4.524322 2.406199 4.125380 2.680815 4.468961 18 H 5.293439 3.251145 4.335778 3.724525 4.380355 19 H 4.743023 2.653148 4.142044 2.598857 4.556495 20 H 4.747129 2.743319 5.026127 2.761139 5.455353 21 H 3.892866 4.288268 3.066238 5.446759 3.122816 22 H 2.842250 3.102268 4.272324 4.053955 4.807620 11 12 13 14 15 11 O 0.000000 12 O 3.324021 0.000000 13 C 4.107724 1.453091 0.000000 14 H 3.755094 2.095214 1.094456 0.000000 15 H 4.989473 2.087432 1.094099 1.801532 0.000000 16 H 4.540350 1.998755 1.095678 1.816573 1.816510 17 C 1.453800 4.118155 4.499936 3.912837 5.479370 18 H 1.998320 4.529794 4.735190 3.955619 5.607873 19 H 2.098020 3.783769 3.936895 3.379087 4.981802 20 H 2.087014 5.009630 5.490998 4.964622 6.499472 21 H 4.178134 4.363222 5.461491 5.545783 5.606371 22 H 3.227647 5.116964 6.375777 6.345056 6.966376 16 17 18 19 20 16 H 0.000000 17 C 4.761482 0.000000 18 H 5.160662 1.095789 0.000000 19 H 4.001609 1.094507 1.817372 0.000000 20 H 5.652131 1.094066 1.816447 1.800915 0.000000 21 H 6.317354 5.551097 5.579484 6.108136 6.139373 22 H 6.931136 4.482366 4.820828 5.266062 4.551733 21 22 21 H 0.000000 22 H 2.905364 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.115122 2.443965 -0.477643 2 6 0 0.521140 1.448437 0.492276 3 6 0 -0.959605 1.008171 0.820740 4 6 0 -1.373181 2.071638 -0.195978 5 1 0 1.025683 1.915646 1.366037 6 1 0 -1.247401 1.244525 1.870179 7 6 0 -1.374129 -0.410981 0.531858 8 6 0 1.456508 0.448198 -0.132760 9 8 0 -1.776242 -1.226441 1.326264 10 8 0 2.031535 0.496918 -1.190585 11 8 0 -1.279875 -0.684787 -0.811979 12 8 0 1.646856 -0.584133 0.760673 13 6 0 2.540622 -1.652227 0.346150 14 1 0 2.205312 -2.067923 -0.609149 15 1 0 3.558381 -1.259371 0.263184 16 1 0 2.442258 -2.372453 1.165972 17 6 0 -1.657695 -2.024913 -1.230131 18 1 0 -1.375662 -2.027365 -2.289001 19 1 0 -1.099953 -2.769017 -0.652915 20 1 0 -2.735113 -2.154500 -1.090999 21 1 0 0.371318 3.140892 -1.119460 22 1 0 -2.354241 2.343375 -0.505914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0999361 0.9215709 0.6635956 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3330631417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000393 -0.001975 0.001675 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205817798500 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9948 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 0.000098654 -0.000115909 -0.000013311 2 6 -0.000026761 -0.000020395 0.000312786 3 6 -0.000002855 0.000032600 -0.000340055 4 6 -0.000016423 0.000123967 0.000033072 5 1 0.000024742 -0.000008452 -0.000058930 6 1 -0.000013046 -0.000008680 0.000094540 7 6 -0.000160823 -0.000049969 0.000232140 8 6 -0.000196408 -0.000038525 -0.000209388 9 8 0.000044156 0.000014203 -0.000062307 10 8 0.000085487 0.000018657 0.000035587 11 8 0.000133008 0.000089937 -0.000170463 12 8 0.000111470 -0.000075301 0.000126881 13 6 -0.000041475 0.000098447 -0.000121515 14 1 0.000002450 0.000009272 0.000012694 15 1 0.000022726 -0.000022321 -0.000009119 16 1 0.000014577 -0.000029936 0.000043347 17 6 -0.000092290 -0.000064626 0.000133345 18 1 0.000055617 0.000068795 0.000012475 19 1 0.000024460 -0.000056638 -0.000007344 20 1 -0.000052144 0.000016182 -0.000035909 21 1 -0.000028634 0.000004561 -0.000001748 22 1 0.000013511 0.000014131 -0.000006779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340055 RMS 0.000096735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123178 RMS 0.000044044 Search for a local minimum. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -5.13D-06 DEPred=-2.25D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.1011D+00 5.2974D-01 Trust test= 2.29D+00 RLast= 1.77D-01 DXMaxT set to 6.55D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 1 ITU= -1 1 1 1 0 0 Eigenvalues --- 0.00017 0.00116 0.00132 0.00674 0.01253 Eigenvalues --- 0.01262 0.01295 0.01314 0.01468 0.03301 Eigenvalues --- 0.03579 0.03689 0.03900 0.04429 0.06050 Eigenvalues --- 0.06630 0.07585 0.08856 0.10378 0.10497 Eigenvalues --- 0.10934 0.11030 0.11503 0.13896 0.15625 Eigenvalues --- 0.15904 0.15955 0.16021 0.16056 0.16249 Eigenvalues --- 0.16387 0.18321 0.20422 0.21727 0.24624 Eigenvalues --- 0.25026 0.25433 0.25886 0.26259 0.27838 Eigenvalues --- 0.28761 0.29827 0.31836 0.32598 0.33871 Eigenvalues --- 0.36551 0.37143 0.37197 0.37226 0.37232 Eigenvalues --- 0.37241 0.37282 0.37397 0.40428 0.41223 Eigenvalues --- 0.41325 0.48407 0.56047 0.79460 0.86520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.38049484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51318 -0.54621 -0.78403 1.20900 -0.39193 Iteration 1 RMS(Cart)= 0.00463032 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88865 -0.00002 -0.00022 -0.00001 -0.00022 2.88843 R2 2.53581 0.00011 -0.00008 0.00035 0.00027 2.53608 R3 2.01259 0.00001 0.00003 0.00002 0.00005 2.01264 R4 2.98453 0.00008 0.00030 -0.00007 0.00023 2.98476 R5 2.10117 0.00006 0.00036 0.00007 0.00043 2.10161 R6 2.84469 -0.00009 -0.00053 -0.00014 -0.00067 2.84402 R7 2.88808 -0.00006 -0.00007 -0.00007 -0.00014 2.88794 R8 2.10432 -0.00008 -0.00024 -0.00013 -0.00037 2.10395 R9 2.84671 0.00008 0.00023 0.00005 0.00028 2.84699 R10 2.01092 0.00000 -0.00005 0.00003 -0.00002 2.01090 R11 2.28161 0.00004 0.00017 -0.00005 0.00012 2.28172 R12 2.59777 -0.00010 -0.00031 -0.00027 -0.00058 2.59719 R13 2.27712 -0.00003 -0.00008 0.00000 -0.00008 2.27704 R14 2.60492 0.00011 0.00074 -0.00025 0.00049 2.60541 R15 2.74728 0.00006 0.00042 -0.00011 0.00031 2.74760 R16 2.74594 -0.00008 -0.00023 -0.00008 -0.00031 2.74563 R17 2.06822 0.00001 0.00004 0.00005 0.00008 2.06830 R18 2.06755 0.00003 0.00000 0.00007 0.00007 2.06762 R19 2.07053 0.00000 -0.00002 0.00001 0.00000 2.07053 R20 2.07074 -0.00006 -0.00011 -0.00011 -0.00021 2.07053 R21 2.06832 0.00003 0.00006 0.00011 0.00017 2.06849 R22 2.06748 0.00003 -0.00003 0.00011 0.00008 2.06757 A1 1.64722 0.00002 0.00015 -0.00009 0.00007 1.64728 A2 2.23755 0.00002 0.00027 -0.00001 0.00026 2.23781 A3 2.39834 -0.00003 -0.00042 0.00010 -0.00033 2.39801 A4 1.49398 -0.00003 -0.00010 0.00007 -0.00003 1.49395 A5 1.99746 0.00000 -0.00069 -0.00006 -0.00075 1.99671 A6 2.01298 0.00003 0.00102 0.00008 0.00111 2.01409 A7 1.95967 -0.00002 -0.00056 -0.00026 -0.00082 1.95885 A8 2.07567 0.00007 0.00044 0.00025 0.00069 2.07637 A9 1.90025 -0.00004 -0.00015 -0.00006 -0.00020 1.90005 A10 1.49210 0.00004 -0.00004 0.00008 0.00003 1.49213 A11 1.95967 0.00001 0.00026 0.00013 0.00039 1.96006 A12 2.07228 -0.00002 -0.00031 -0.00036 -0.00067 2.07161 A13 1.99250 0.00001 0.00062 0.00018 0.00081 1.99331 A14 2.04148 -0.00004 -0.00037 -0.00006 -0.00044 2.04105 A15 1.88553 0.00001 -0.00009 0.00005 -0.00004 1.88549 A16 1.64989 -0.00003 -0.00002 -0.00005 -0.00007 1.64982 A17 2.39256 0.00003 0.00031 0.00003 0.00034 2.39290 A18 2.24073 -0.00001 -0.00029 0.00002 -0.00027 2.24046 A19 2.21648 -0.00009 -0.00075 0.00013 -0.00061 2.21587 A20 1.93504 0.00003 0.00041 -0.00031 0.00010 1.93513 A21 2.13118 0.00006 0.00035 0.00018 0.00052 2.13170 A22 2.25770 0.00010 0.00117 -0.00010 0.00107 2.25877 A23 1.89052 0.00001 -0.00045 0.00003 -0.00041 1.89010 A24 2.13336 -0.00011 -0.00072 0.00008 -0.00064 2.13272 A25 2.03416 0.00012 0.00043 0.00047 0.00090 2.03506 A26 2.03814 0.00003 0.00008 0.00020 0.00028 2.03843 A27 1.91744 0.00000 0.00033 0.00000 0.00033 1.91777 A28 1.90695 -0.00001 -0.00031 -0.00015 -0.00046 1.90650 A29 1.78698 0.00008 0.00051 0.00027 0.00078 1.78776 A30 1.93391 0.00000 0.00003 0.00007 0.00010 1.93401 A31 1.95619 -0.00003 -0.00024 -0.00008 -0.00032 1.95587 A32 1.95657 -0.00004 -0.00028 -0.00010 -0.00038 1.95619 A33 1.78555 0.00012 0.00066 0.00055 0.00121 1.78676 A34 1.92045 -0.00006 0.00003 -0.00020 -0.00018 1.92028 A35 1.90555 -0.00007 -0.00091 -0.00037 -0.00128 1.90427 A36 1.95728 -0.00003 -0.00010 -0.00017 -0.00026 1.95701 A37 1.95636 -0.00003 -0.00002 -0.00019 -0.00020 1.95616 A38 1.93289 0.00006 0.00031 0.00037 0.00067 1.93357 D1 0.00230 -0.00002 0.00080 -0.00022 0.00058 0.00288 D2 -1.96124 0.00002 0.00153 0.00004 0.00157 -1.95967 D3 2.09706 0.00005 0.00144 0.00011 0.00155 2.09860 D4 -3.12770 -0.00002 0.00045 -0.00001 0.00044 -3.12726 D5 1.19195 0.00001 0.00118 0.00026 0.00144 1.19338 D6 -1.03294 0.00005 0.00109 0.00032 0.00141 -1.03153 D7 -0.00238 0.00003 -0.00083 0.00023 -0.00060 -0.00297 D8 -3.14016 0.00000 -0.00101 0.00044 -0.00057 -3.14072 D9 3.12575 0.00003 -0.00041 -0.00002 -0.00043 3.12533 D10 -0.01203 0.00000 -0.00059 0.00019 -0.00040 -0.01242 D11 -0.00202 0.00002 -0.00070 0.00020 -0.00051 -0.00253 D12 -1.99681 -0.00001 -0.00139 -0.00005 -0.00144 -1.99825 D13 2.06437 -0.00001 -0.00123 0.00009 -0.00113 2.06323 D14 1.99894 0.00000 -0.00155 0.00013 -0.00142 1.99752 D15 0.00415 -0.00003 -0.00223 -0.00012 -0.00235 0.00180 D16 -2.21786 -0.00003 -0.00207 0.00003 -0.00204 -2.21991 D17 -2.03715 -0.00001 -0.00192 0.00001 -0.00190 -2.03905 D18 2.25124 -0.00004 -0.00260 -0.00023 -0.00283 2.24841 D19 0.02924 -0.00004 -0.00244 -0.00009 -0.00253 0.02671 D20 0.35164 -0.00001 -0.00320 -0.00034 -0.00354 0.34809 D21 -2.85067 -0.00003 -0.00323 -0.00006 -0.00329 -2.85397 D22 2.08783 0.00001 -0.00242 -0.00005 -0.00247 2.08536 D23 -1.11448 -0.00001 -0.00245 0.00022 -0.00223 -1.11670 D24 -1.92121 0.00000 -0.00298 -0.00027 -0.00325 -1.92446 D25 1.15966 -0.00001 -0.00301 0.00001 -0.00300 1.15667 D26 0.00230 -0.00002 0.00080 -0.00022 0.00058 0.00288 D27 3.14058 -0.00001 0.00096 -0.00041 0.00055 3.14113 D28 1.96447 0.00000 0.00113 -0.00003 0.00110 1.96557 D29 -1.18043 0.00002 0.00129 -0.00021 0.00108 -1.17936 D30 -2.09317 -0.00001 0.00126 0.00016 0.00142 -2.09175 D31 1.04511 0.00001 0.00142 -0.00003 0.00139 1.04650 D32 2.09097 -0.00001 -0.00028 -0.00301 -0.00330 2.08768 D33 -1.08395 -0.00001 0.00010 -0.00309 -0.00300 -1.08695 D34 -2.44209 0.00000 -0.00078 -0.00318 -0.00395 -2.44605 D35 0.66617 -0.00001 -0.00040 -0.00326 -0.00365 0.66252 D36 -0.16550 -0.00001 -0.00030 -0.00293 -0.00323 -0.16873 D37 2.94276 -0.00001 0.00008 -0.00301 -0.00293 2.93983 D38 -3.13721 0.00000 0.00069 -0.00084 -0.00015 -3.13736 D39 -0.02704 -0.00001 0.00102 -0.00092 0.00011 -0.02693 D40 -3.12813 0.00001 0.00093 -0.00025 0.00068 -3.12745 D41 -0.04203 0.00000 0.00098 0.00000 0.00098 -0.04105 D42 -3.01920 -0.00001 0.00733 0.00058 0.00791 -3.01129 D43 -0.93611 0.00000 0.00760 0.00059 0.00818 -0.92793 D44 1.18863 -0.00001 0.00739 0.00068 0.00808 1.19671 D45 -0.96713 0.00001 0.00516 0.00089 0.00605 -0.96108 D46 1.15786 0.00001 0.00520 0.00088 0.00608 1.16395 D47 -3.04836 0.00000 0.00501 0.00084 0.00585 -3.04251 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017870 0.001800 NO RMS Displacement 0.004632 0.001200 NO Predicted change in Energy=-2.922271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605377 -0.241738 -0.082641 2 6 0 -0.092215 -0.260325 0.132503 3 6 0 -0.184333 1.314547 0.055007 4 6 0 -1.682630 1.096263 -0.152228 5 1 0 0.486998 -0.690137 -0.714013 6 1 0 0.344481 1.725471 -0.834416 7 6 0 0.227807 2.123288 1.257422 8 6 0 0.369845 -0.901270 1.413393 9 8 0 1.109441 2.946537 1.311133 10 8 0 -0.209206 -1.673252 2.134963 11 8 0 -0.574458 1.839746 2.336719 12 8 0 1.674977 -0.520069 1.641849 13 6 0 2.314341 -1.053800 2.832368 14 1 0 1.712357 -0.818119 3.715543 15 1 0 2.435761 -2.135570 2.722069 16 1 0 3.276577 -0.529805 2.838367 17 6 0 -0.287902 2.558644 3.567607 18 1 0 -0.951561 2.066235 4.287047 19 1 0 0.767534 2.441462 3.833062 20 1 0 -0.539267 3.614855 3.432282 21 1 0 -2.274167 -1.069178 -0.131415 22 1 0 -2.443563 1.826998 -0.291399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111950 1.579466 0.000000 4 C 1.342034 2.109697 1.528230 0.000000 5 H 2.231081 1.112122 2.249630 2.866028 0.000000 6 H 2.870021 2.251449 1.113363 2.229453 2.422802 7 C 3.278670 2.655084 1.506560 2.586825 3.445155 8 C 2.564099 1.504989 2.657475 3.264041 2.141064 9 O 4.413382 3.621756 2.432097 3.655216 4.208806 10 O 2.986016 2.453547 3.640573 3.882323 3.093198 11 O 3.353904 3.082438 2.373655 2.824122 4.102921 12 O 3.716458 2.338496 3.056292 4.135792 2.643918 13 C 4.951860 3.702754 4.423367 5.431976 4.006027 14 H 5.076000 4.050406 4.641683 5.490942 4.597700 15 H 5.271034 4.075913 5.087379 5.972226 4.206378 16 H 5.696380 4.329328 4.809015 6.015105 4.519608 17 C 4.785623 4.448013 3.727849 4.233319 5.430222 18 H 4.984816 4.838553 4.366215 4.602442 5.888772 19 H 5.306882 4.661862 4.055821 4.867792 5.528245 20 H 5.325840 5.109346 4.101631 4.527614 6.064481 21 H 1.065043 2.341967 3.175579 2.244879 2.847301 22 H 2.241830 3.172609 2.342375 1.064124 3.886226 6 7 8 9 10 6 H 0.000000 7 C 2.132524 0.000000 8 C 3.457319 3.031906 0.000000 9 O 2.584482 1.207436 3.919577 0.000000 10 O 4.546987 3.921068 1.204956 4.874420 0.000000 11 O 3.303574 1.374375 3.042599 2.261046 3.537693 12 O 3.597855 3.037997 1.378723 3.527969 2.263435 13 C 5.004998 4.114361 2.412016 4.446194 2.690425 14 H 5.389161 4.110733 2.666298 4.507475 2.630948 15 H 5.650635 5.015788 2.739368 5.438536 2.748506 16 H 5.212753 4.339734 3.258470 4.371942 3.735362 17 C 4.524587 2.406750 4.128471 2.682295 4.468512 18 H 5.293886 3.251584 4.337060 3.725417 4.377935 19 H 4.740988 2.650747 4.145698 2.594635 4.557239 20 H 4.749262 2.746487 5.029690 2.768422 5.454910 21 H 3.893788 4.287258 3.066827 5.445706 3.124970 22 H 2.842246 3.102073 4.273760 4.055283 4.809504 11 12 13 14 15 11 O 0.000000 12 O 3.333396 0.000000 13 C 4.118670 1.452924 0.000000 14 H 3.767616 2.095336 1.094499 0.000000 15 H 5.001305 2.086986 1.094137 1.801660 0.000000 16 H 4.549384 1.999218 1.095675 1.816410 1.816309 17 C 1.453965 4.127943 4.512427 3.927525 5.492624 18 H 1.999321 4.537041 4.745190 3.967692 5.619455 19 H 2.098106 3.794144 3.951058 3.395787 4.996649 20 H 2.086266 5.020570 5.504481 4.980091 6.513262 21 H 4.176426 4.363683 5.462477 5.545673 5.609188 22 H 3.225015 5.119428 6.379230 6.350110 6.970706 16 17 18 19 20 16 H 0.000000 17 C 4.772402 0.000000 18 H 5.168680 1.095675 0.000000 19 H 4.014117 1.094597 1.817192 0.000000 20 H 5.664945 1.094111 1.816269 1.801445 0.000000 21 H 6.318329 5.548792 5.576998 6.106849 6.135957 22 H 6.933250 4.480414 4.821356 5.263068 4.548470 21 22 21 H 0.000000 22 H 2.905533 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.119625 2.442898 -0.477369 2 6 0 0.520777 1.447893 0.490174 3 6 0 -0.958575 1.006210 0.823563 4 6 0 -1.376574 2.069917 -0.190978 5 1 0 1.026867 1.916247 1.362717 6 1 0 -1.242913 1.240613 1.874174 7 6 0 -1.372328 -0.413207 0.534104 8 6 0 1.456022 0.448998 -0.136337 9 8 0 -1.767585 -1.230816 1.329836 10 8 0 2.026763 0.495562 -1.196528 11 8 0 -1.286115 -0.683911 -0.810587 12 8 0 1.652685 -0.580643 0.759230 13 6 0 2.548062 -1.647159 0.344701 14 1 0 2.214519 -2.062608 -0.611375 15 1 0 3.565314 -1.252552 0.263349 16 1 0 2.450404 -2.368691 1.163454 17 6 0 -1.663709 -2.023736 -1.230475 18 1 0 -1.380868 -2.026510 -2.289011 19 1 0 -1.106852 -2.768392 -0.652944 20 1 0 -2.741480 -2.151900 -1.092413 21 1 0 0.363775 3.140220 -1.121095 22 1 0 -2.359061 2.341155 -0.496772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1002045 0.9198591 0.6634110 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2694417132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000142 -0.001156 -0.000562 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818848952 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9948 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 -0.000001548 0.000045570 -0.000007921 2 6 -0.000018760 0.000019398 0.000045914 3 6 -0.000019207 -0.000018529 -0.000137449 4 6 0.000009382 -0.000037816 0.000019668 5 1 0.000011049 -0.000004603 -0.000014009 6 1 -0.000003921 0.000000628 0.000029170 7 6 0.000034648 0.000062794 0.000112186 8 6 0.000018368 -0.000010943 0.000000874 9 8 -0.000024948 -0.000019378 -0.000002642 10 8 -0.000006449 -0.000009906 0.000011647 11 8 -0.000022881 -0.000030342 0.000027367 12 8 0.000050795 -0.000012953 0.000030255 13 6 -0.000050178 0.000021839 -0.000036801 14 1 0.000003490 -0.000004144 0.000010182 15 1 0.000011660 -0.000010277 0.000003535 16 1 -0.000010236 -0.000000080 -0.000008937 17 6 0.000034106 0.000012327 -0.000050620 18 1 0.000012834 0.000000200 -0.000052584 19 1 -0.000003152 -0.000009209 0.000010789 20 1 -0.000011731 0.000008821 0.000012282 21 1 -0.000005985 0.000008134 -0.000000329 22 1 -0.000007336 -0.000011533 -0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137449 RMS 0.000031531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084450 RMS 0.000019053 Search for a local minimum. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -1.05D-06 DEPred=-2.92D-07 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.1011D+00 6.6507D-02 Trust test= 3.59D+00 RLast= 2.22D-02 DXMaxT set to 6.55D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 -1 ITU= 1 -1 1 1 1 0 0 Eigenvalues --- 0.00015 0.00117 0.00138 0.00625 0.01100 Eigenvalues --- 0.01260 0.01299 0.01313 0.01472 0.03296 Eigenvalues --- 0.03578 0.03679 0.03882 0.04278 0.06088 Eigenvalues --- 0.06631 0.07509 0.08348 0.10395 0.10447 Eigenvalues --- 0.10935 0.11025 0.11418 0.13705 0.15171 Eigenvalues --- 0.15626 0.15991 0.16015 0.16027 0.16288 Eigenvalues --- 0.16583 0.18275 0.19522 0.21198 0.23914 Eigenvalues --- 0.24807 0.25419 0.25783 0.26283 0.27431 Eigenvalues --- 0.28322 0.29879 0.31802 0.32217 0.33976 Eigenvalues --- 0.36546 0.37076 0.37160 0.37200 0.37230 Eigenvalues --- 0.37234 0.37247 0.37387 0.39280 0.41223 Eigenvalues --- 0.41474 0.48564 0.56447 0.79816 0.86572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.94746027D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78461 0.41418 -0.27442 -0.02541 0.10105 Iteration 1 RMS(Cart)= 0.00172497 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000313 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 2.88843 0.00001 0.00000 -0.00004 -0.00003 2.88840 R2 2.53608 -0.00005 -0.00009 0.00002 -0.00007 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98476 0.00001 0.00006 -0.00003 0.00002 2.98478 R5 2.10161 0.00002 0.00003 0.00006 0.00009 2.10169 R6 2.84402 0.00003 0.00003 -0.00006 -0.00003 2.84399 R7 2.88794 0.00000 0.00003 -0.00007 -0.00004 2.88789 R8 2.10395 -0.00002 0.00001 -0.00013 -0.00011 2.10384 R9 2.84699 0.00006 0.00002 0.00019 0.00021 2.84720 R10 2.01090 0.00000 -0.00001 0.00000 -0.00001 2.01089 R11 2.28172 -0.00003 0.00004 -0.00005 -0.00001 2.28172 R12 2.59719 -0.00004 0.00003 -0.00014 -0.00011 2.59708 R13 2.27704 0.00002 0.00000 0.00002 0.00002 2.27706 R14 2.60541 0.00000 0.00014 -0.00003 0.00011 2.60551 R15 2.74760 -0.00006 0.00007 -0.00013 -0.00006 2.74753 R16 2.74563 -0.00005 0.00000 -0.00011 -0.00011 2.74552 R17 2.06830 0.00001 0.00000 0.00003 0.00003 2.06833 R18 2.06762 0.00001 -0.00002 0.00004 0.00002 2.06764 R19 2.07053 -0.00001 -0.00001 -0.00001 -0.00002 2.07050 R20 2.07053 -0.00004 0.00001 -0.00013 -0.00011 2.07041 R21 2.06849 0.00000 -0.00001 0.00004 0.00003 2.06852 R22 2.06757 0.00001 -0.00003 0.00004 0.00001 2.06758 A1 1.64728 0.00001 0.00004 -0.00001 0.00003 1.64731 A2 2.23781 0.00000 0.00003 0.00005 0.00008 2.23789 A3 2.39801 -0.00002 -0.00007 -0.00004 -0.00011 2.39790 A4 1.49395 -0.00002 -0.00003 -0.00001 -0.00003 1.49392 A5 1.99671 0.00000 -0.00006 -0.00006 -0.00011 1.99660 A6 2.01409 0.00000 0.00011 0.00002 0.00013 2.01422 A7 1.95885 -0.00001 -0.00002 -0.00010 -0.00012 1.95872 A8 2.07637 0.00003 -0.00002 0.00027 0.00025 2.07661 A9 1.90005 -0.00001 0.00001 -0.00011 -0.00010 1.89995 A10 1.49213 0.00000 -0.00002 0.00002 0.00000 1.49213 A11 1.96006 0.00001 -0.00004 0.00019 0.00016 1.96022 A12 2.07161 -0.00001 0.00007 -0.00024 -0.00017 2.07144 A13 1.99331 0.00001 0.00003 0.00018 0.00020 1.99352 A14 2.04105 0.00000 -0.00001 -0.00013 -0.00015 2.04090 A15 1.88549 0.00000 -0.00002 0.00000 -0.00002 1.88546 A16 1.64982 0.00001 0.00001 -0.00001 0.00000 1.64982 A17 2.39290 -0.00002 0.00002 -0.00007 -0.00005 2.39286 A18 2.24046 0.00001 -0.00003 0.00008 0.00005 2.24051 A19 2.21587 0.00000 -0.00011 0.00001 -0.00011 2.21577 A20 1.93513 -0.00001 0.00012 -0.00008 0.00005 1.93518 A21 2.13170 0.00000 -0.00001 0.00007 0.00006 2.13176 A22 2.25877 -0.00001 0.00014 -0.00009 0.00005 2.25882 A23 1.89010 0.00002 -0.00004 0.00010 0.00007 1.89017 A24 2.13272 -0.00001 -0.00010 -0.00001 -0.00011 2.13261 A25 2.03506 -0.00008 -0.00005 -0.00014 -0.00019 2.03487 A26 2.03843 -0.00003 -0.00002 -0.00003 -0.00006 2.03837 A27 1.91777 0.00002 0.00008 0.00018 0.00026 1.91803 A28 1.90650 0.00001 -0.00006 -0.00002 -0.00008 1.90641 A29 1.78776 -0.00002 0.00000 -0.00001 -0.00002 1.78774 A30 1.93401 0.00000 0.00000 0.00000 0.00000 1.93400 A31 1.95587 0.00000 -0.00001 -0.00003 -0.00004 1.95583 A32 1.95619 0.00000 -0.00001 -0.00011 -0.00011 1.95608 A33 1.78676 -0.00007 -0.00004 -0.00018 -0.00022 1.78654 A34 1.92028 0.00002 0.00013 0.00014 0.00027 1.92055 A35 1.90427 0.00003 -0.00009 -0.00007 -0.00017 1.90410 A36 1.95701 0.00001 0.00002 -0.00004 -0.00002 1.95699 A37 1.95616 0.00000 0.00003 -0.00010 -0.00006 1.95610 A38 1.93357 0.00001 -0.00005 0.00022 0.00017 1.93374 D1 0.00288 -0.00001 0.00013 -0.00003 0.00011 0.00298 D2 -1.95967 0.00000 0.00018 0.00009 0.00027 -1.95940 D3 2.09860 0.00001 0.00011 0.00028 0.00039 2.09900 D4 -3.12726 -0.00001 0.00007 0.00003 0.00010 -3.12716 D5 1.19338 0.00001 0.00011 0.00015 0.00026 1.19364 D6 -1.03153 0.00001 0.00005 0.00034 0.00039 -1.03115 D7 -0.00297 0.00001 -0.00014 0.00003 -0.00011 -0.00308 D8 -3.14072 0.00000 -0.00020 0.00000 -0.00020 -3.14092 D9 3.12533 0.00001 -0.00006 -0.00004 -0.00010 3.12522 D10 -0.01242 0.00000 -0.00013 -0.00006 -0.00019 -0.01262 D11 -0.00253 0.00001 -0.00012 0.00003 -0.00009 -0.00262 D12 -1.99825 0.00000 -0.00013 -0.00020 -0.00033 -1.99858 D13 2.06323 0.00000 -0.00013 -0.00017 -0.00030 2.06293 D14 1.99752 0.00000 -0.00020 -0.00005 -0.00024 1.99728 D15 0.00180 -0.00001 -0.00021 -0.00027 -0.00048 0.00132 D16 -2.21991 0.00000 -0.00021 -0.00024 -0.00045 -2.22036 D17 -2.03905 0.00001 -0.00022 -0.00005 -0.00027 -2.03933 D18 2.24841 0.00000 -0.00024 -0.00027 -0.00051 2.24790 D19 0.02671 0.00000 -0.00024 -0.00024 -0.00048 0.02623 D20 0.34809 0.00000 -0.00017 0.00003 -0.00013 0.34796 D21 -2.85397 0.00000 -0.00017 0.00004 -0.00014 -2.85410 D22 2.08536 0.00000 -0.00014 0.00020 0.00005 2.08541 D23 -1.11670 0.00000 -0.00015 0.00020 0.00005 -1.11665 D24 -1.92446 0.00000 -0.00019 0.00019 0.00000 -1.92446 D25 1.15667 0.00000 -0.00019 0.00019 0.00000 1.15667 D26 0.00288 -0.00001 0.00013 -0.00003 0.00011 0.00298 D27 3.14113 0.00000 0.00019 -0.00001 0.00018 3.14132 D28 1.96557 0.00000 0.00009 0.00021 0.00030 1.96588 D29 -1.17936 0.00001 0.00014 0.00024 0.00038 -1.17898 D30 -2.09175 0.00000 0.00007 0.00026 0.00032 -2.09143 D31 1.04650 0.00001 0.00012 0.00028 0.00040 1.04691 D32 2.08768 0.00001 0.00031 0.00036 0.00067 2.08835 D33 -1.08695 0.00001 0.00036 0.00040 0.00076 -1.08618 D34 -2.44605 0.00000 0.00032 0.00016 0.00047 -2.44557 D35 0.66252 -0.00001 0.00037 0.00020 0.00057 0.66308 D36 -0.16873 0.00000 0.00032 0.00029 0.00061 -0.16812 D37 2.93983 0.00000 0.00037 0.00033 0.00070 2.94053 D38 -3.13736 0.00000 0.00033 -0.00005 0.00027 -3.13708 D39 -0.02693 0.00000 0.00037 -0.00002 0.00035 -0.02658 D40 -3.12745 0.00000 0.00016 0.00003 0.00019 -3.12726 D41 -0.04105 0.00000 0.00016 0.00003 0.00020 -0.04086 D42 -3.01129 0.00000 0.00195 0.00170 0.00366 -3.00763 D43 -0.92793 -0.00002 0.00201 0.00162 0.00364 -0.92430 D44 1.19671 0.00002 0.00197 0.00194 0.00391 1.20062 D45 -0.96108 0.00000 0.00123 0.00164 0.00287 -0.95821 D46 1.16395 0.00001 0.00123 0.00174 0.00298 1.16693 D47 -3.04251 0.00000 0.00120 0.00161 0.00281 -3.03970 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007840 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-9.284647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605526 -0.241339 -0.082375 2 6 0 -0.092400 -0.260301 0.132860 3 6 0 -0.184102 1.314581 0.054824 4 6 0 -1.682402 1.096618 -0.152558 5 1 0 0.486662 -0.690458 -0.713644 6 1 0 0.345083 1.725232 -0.834431 7 6 0 0.227897 2.123459 1.257338 8 6 0 0.369604 -0.901255 1.413750 9 8 0 1.109364 2.946889 1.310929 10 8 0 -0.209565 -1.672995 2.135503 11 8 0 -0.574148 1.839681 2.336659 12 8 0 1.674934 -0.520468 1.642105 13 6 0 2.314176 -1.054538 2.832466 14 1 0 1.711035 -0.821424 3.715551 15 1 0 2.437943 -2.135899 2.720661 16 1 0 3.275361 -0.528665 2.840085 17 6 0 -0.287710 2.559016 3.567281 18 1 0 -0.948234 2.063810 4.287595 19 1 0 0.768627 2.445610 3.830846 20 1 0 -0.543391 3.614311 3.432856 21 1 0 -2.274634 -1.068539 -0.130839 22 1 0 -2.443133 1.827456 -0.292241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528475 0.000000 3 C 2.111909 1.579479 0.000000 4 C 1.342000 2.109691 1.528208 0.000000 5 H 2.231022 1.112168 2.249589 2.865884 0.000000 6 H 2.870168 2.251530 1.113303 2.229529 2.422848 7 C 3.278496 2.655062 1.506674 2.586784 3.445266 8 C 2.564180 1.504975 2.657669 3.264283 2.141015 9 O 4.413244 3.621899 2.432135 3.655031 4.209151 10 O 2.986190 2.453571 3.640808 3.882683 3.093177 11 O 3.353522 3.082002 2.373739 2.824282 4.102593 12 O 3.716606 2.338585 3.056613 4.136120 2.643944 13 C 4.951934 3.702741 4.423733 5.432354 4.005902 14 H 5.075462 4.050051 4.642735 5.491499 4.597174 15 H 5.272192 4.076422 5.087988 5.973424 4.206096 16 H 5.696173 4.329307 4.808650 6.014721 4.520178 17 C 4.785249 4.447689 3.727828 4.233317 5.430014 18 H 4.984213 4.836917 4.365959 4.603197 5.887046 19 H 5.307503 4.662448 4.055276 4.867734 5.528726 20 H 5.324567 5.109402 4.102310 4.526734 6.065106 21 H 1.065042 2.341992 3.175541 2.244797 2.847343 22 H 2.241772 3.172599 2.342374 1.064118 3.886022 6 7 8 9 10 6 H 0.000000 7 C 2.132561 0.000000 8 C 3.457363 3.032069 0.000000 9 O 2.584404 1.207432 3.919953 0.000000 10 O 4.547097 3.921175 1.204967 4.874713 0.000000 11 O 3.303619 1.374315 3.042229 2.261027 3.537269 12 O 3.597903 3.038472 1.378779 3.528755 2.263425 13 C 5.005056 4.115004 2.411972 4.447254 2.690262 14 H 5.390141 4.112766 2.665351 4.510477 2.628769 15 H 5.650405 5.016747 2.740509 5.439412 2.750633 16 H 5.212356 4.338881 3.258325 4.371423 3.735055 17 C 4.524455 2.406532 4.128345 2.682049 4.468334 18 H 5.293624 3.251046 4.334431 3.724792 4.375025 19 H 4.739530 2.649361 4.147659 2.591788 4.560039 20 H 4.750552 2.747800 5.029979 2.771214 5.454372 21 H 3.893984 4.287021 3.066877 5.445530 3.125090 22 H 2.842281 3.102130 4.274080 4.055060 4.809982 11 12 13 14 15 11 O 0.000000 12 O 3.333328 0.000000 13 C 4.118828 1.452866 0.000000 14 H 3.768936 2.095485 1.094514 0.000000 15 H 5.002538 2.086883 1.094148 1.801679 0.000000 16 H 4.547661 1.999147 1.095664 1.816388 1.816242 17 C 1.453932 4.128135 4.513041 3.929929 5.494377 18 H 1.999081 4.534106 4.741815 3.965289 5.617742 19 H 2.098283 3.795998 3.954304 3.402196 5.000935 20 H 2.086123 5.022366 5.506752 4.983784 6.516172 21 H 4.175876 4.363806 5.462467 5.544488 5.610587 22 H 3.225581 5.119855 6.379786 6.351069 6.972135 16 17 18 19 20 16 H 0.000000 17 C 4.770542 0.000000 18 H 5.162845 1.095616 0.000000 19 H 4.013930 1.094613 1.817142 0.000000 20 H 5.665554 1.094116 1.816186 1.801569 0.000000 21 H 6.318251 5.548253 5.576155 6.107834 6.134021 22 H 6.932816 4.480729 4.823431 5.262829 4.547331 21 22 21 H 0.000000 22 H 2.905379 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.120817 2.442646 -0.477524 2 6 0 0.520090 1.447961 0.489986 3 6 0 -0.959084 1.005868 0.823681 4 6 0 -1.377577 2.069425 -0.190779 5 1 0 1.026050 1.916698 1.362458 6 1 0 -1.243341 1.239908 1.874332 7 6 0 -1.372381 -0.413751 0.533970 8 6 0 1.455857 0.449476 -0.136365 9 8 0 -1.767748 -1.231407 1.329594 10 8 0 2.026585 0.496120 -1.196572 11 8 0 -1.285444 -0.684462 -0.810611 12 8 0 1.653157 -0.579988 0.759351 13 6 0 2.549287 -1.645841 0.344951 14 1 0 2.217998 -2.059800 -0.612570 15 1 0 3.566754 -1.251143 0.266622 16 1 0 2.449818 -2.368722 1.162281 17 6 0 -1.662897 -2.024315 -1.230423 18 1 0 -1.375915 -2.028381 -2.287778 19 1 0 -1.109215 -2.769157 -0.650058 20 1 0 -2.741393 -2.150870 -1.096561 21 1 0 0.362157 3.140025 -1.121506 22 1 0 -2.360183 2.340520 -0.496297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003075 0.9197146 0.6633654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2659308075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000055 -0.000205 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818938948 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9948 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 -0.000015683 -0.000000708 -0.000003979 2 6 0.000001067 0.000008256 0.000018683 3 6 0.000004129 -0.000005476 -0.000046329 4 6 0.000004565 0.000006537 0.000008859 5 1 0.000005572 -0.000000693 -0.000003527 6 1 -0.000000429 0.000001549 0.000011775 7 6 0.000027610 0.000025702 0.000011596 8 6 0.000034167 -0.000002296 0.000019231 9 8 -0.000014624 -0.000010326 -0.000002304 10 8 -0.000006093 0.000002616 -0.000004965 11 8 -0.000017014 -0.000020956 0.000013833 12 8 -0.000001503 -0.000012951 -0.000000400 13 6 -0.000023479 0.000008627 -0.000010124 14 1 -0.000000290 -0.000004565 0.000004034 15 1 0.000003062 -0.000003987 0.000000102 16 1 0.000000416 0.000004897 -0.000004884 17 6 0.000017746 0.000010806 -0.000019203 18 1 -0.000005194 -0.000003612 -0.000005960 19 1 -0.000002963 -0.000000445 0.000005991 20 1 -0.000000134 0.000002772 0.000007746 21 1 -0.000002003 -0.000000649 -0.000000060 22 1 -0.000008922 -0.000005097 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046329 RMS 0.000012137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024704 RMS 0.000006449 Search for a local minimum. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -9.00D-08 DEPred=-9.28D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 8.53D-03 DXMaxT set to 6.55D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 1 ITU= -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00015 0.00115 0.00136 0.00606 0.01024 Eigenvalues --- 0.01262 0.01283 0.01314 0.01480 0.03296 Eigenvalues --- 0.03580 0.03668 0.03885 0.04268 0.06004 Eigenvalues --- 0.06616 0.07253 0.07816 0.10227 0.10407 Eigenvalues --- 0.10933 0.11025 0.11397 0.13682 0.15286 Eigenvalues --- 0.15625 0.15973 0.16000 0.16049 0.16244 Eigenvalues --- 0.16469 0.18293 0.19302 0.21328 0.23759 Eigenvalues --- 0.24863 0.25523 0.25757 0.26208 0.27931 Eigenvalues --- 0.28260 0.29888 0.31775 0.32090 0.34706 Eigenvalues --- 0.36809 0.37108 0.37177 0.37222 0.37231 Eigenvalues --- 0.37239 0.37351 0.37473 0.39564 0.41257 Eigenvalues --- 0.43935 0.47641 0.57514 0.79575 0.86445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.30830352D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32811 -0.33493 -0.03032 0.02559 0.01155 Iteration 1 RMS(Cart)= 0.00103686 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88840 0.00001 0.00000 0.00003 0.00004 2.88843 R2 2.53601 0.00000 -0.00002 0.00002 0.00000 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 -0.00002 0.00001 -0.00001 2.98478 R5 2.10169 0.00001 0.00002 0.00002 0.00003 2.10173 R6 2.84399 0.00001 0.00000 0.00000 0.00001 2.84400 R7 2.88789 0.00001 -0.00001 0.00002 0.00001 2.88790 R8 2.10384 -0.00001 -0.00004 -0.00002 -0.00006 2.10378 R9 2.84720 0.00001 0.00007 0.00001 0.00008 2.84728 R10 2.01089 0.00000 0.00000 0.00001 0.00001 2.01090 R11 2.28172 -0.00002 -0.00002 -0.00001 -0.00002 2.28169 R12 2.59708 0.00001 -0.00002 0.00005 0.00003 2.59711 R13 2.27706 0.00000 0.00001 -0.00001 0.00000 2.27706 R14 2.60551 -0.00002 0.00000 -0.00004 -0.00004 2.60547 R15 2.74753 0.00000 -0.00004 0.00004 0.00000 2.74753 R16 2.74552 -0.00002 -0.00004 -0.00003 -0.00006 2.74545 R17 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R18 2.06764 0.00000 0.00003 0.00000 0.00003 2.06767 R19 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R20 2.07041 0.00000 -0.00004 0.00003 -0.00001 2.07041 R21 2.06852 0.00000 -0.00001 -0.00001 -0.00002 2.06850 R22 2.06758 0.00000 0.00003 -0.00001 0.00002 2.06760 A1 1.64731 0.00000 0.00000 -0.00001 0.00000 1.64731 A2 2.23789 0.00000 0.00002 0.00001 0.00002 2.23792 A3 2.39790 0.00000 -0.00002 0.00000 -0.00002 2.39788 A4 1.49392 0.00000 -0.00001 0.00000 -0.00001 1.49391 A5 1.99660 0.00000 -0.00001 0.00001 0.00000 1.99660 A6 2.01422 0.00000 -0.00001 0.00000 -0.00001 2.01421 A7 1.95872 0.00000 -0.00002 -0.00003 -0.00005 1.95868 A8 2.07661 0.00001 0.00010 0.00004 0.00013 2.07675 A9 1.89995 0.00000 -0.00004 -0.00001 -0.00005 1.89990 A10 1.49213 0.00000 0.00000 0.00000 0.00001 1.49214 A11 1.96022 0.00001 0.00007 0.00004 0.00011 1.96032 A12 2.07144 -0.00001 -0.00005 -0.00004 -0.00009 2.07135 A13 1.99352 0.00000 0.00005 0.00006 0.00011 1.99363 A14 2.04090 0.00000 -0.00006 -0.00004 -0.00010 2.04080 A15 1.88546 0.00000 0.00000 -0.00002 -0.00002 1.88544 A16 1.64982 0.00000 0.00000 0.00000 0.00000 1.64982 A17 2.39286 -0.00001 -0.00004 -0.00005 -0.00008 2.39277 A18 2.24051 0.00001 0.00004 0.00005 0.00008 2.24059 A19 2.21577 0.00000 0.00000 -0.00002 -0.00002 2.21574 A20 1.93518 -0.00001 -0.00001 0.00000 -0.00001 1.93516 A21 2.13176 0.00000 0.00001 0.00002 0.00004 2.13180 A22 2.25882 -0.00001 -0.00005 -0.00003 -0.00008 2.25874 A23 1.89017 0.00001 0.00005 0.00001 0.00006 1.89023 A24 2.13261 0.00001 0.00000 0.00002 0.00001 2.13263 A25 2.03487 -0.00001 -0.00007 0.00002 -0.00005 2.03482 A26 2.03837 -0.00001 -0.00002 -0.00004 -0.00006 2.03831 A27 1.91803 0.00001 -0.00009 0.00005 -0.00003 1.91800 A28 1.90641 0.00000 0.00015 -0.00001 0.00014 1.90655 A29 1.78774 -0.00001 -0.00003 -0.00003 -0.00006 1.78768 A30 1.93400 0.00000 -0.00001 -0.00001 -0.00002 1.93398 A31 1.95583 0.00000 -0.00001 0.00001 0.00000 1.95583 A32 1.95608 0.00000 -0.00002 0.00000 -0.00002 1.95606 A33 1.78654 -0.00002 -0.00009 -0.00003 -0.00012 1.78642 A34 1.92055 0.00001 -0.00017 0.00006 -0.00011 1.92044 A35 1.90410 0.00001 0.00023 0.00005 0.00028 1.90438 A36 1.95699 0.00000 -0.00001 -0.00003 -0.00004 1.95695 A37 1.95610 0.00000 -0.00001 -0.00003 -0.00005 1.95605 A38 1.93374 0.00000 0.00005 -0.00002 0.00003 1.93377 D1 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D2 -1.95940 0.00000 0.00002 0.00003 0.00004 -1.95936 D3 2.09900 0.00000 0.00010 0.00003 0.00013 2.09913 D4 -3.12716 0.00000 0.00002 0.00000 0.00002 -3.12714 D5 1.19364 0.00000 0.00004 0.00004 0.00008 1.19372 D6 -1.03115 0.00001 0.00012 0.00004 0.00016 -1.03099 D7 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D8 -3.14092 0.00000 -0.00003 0.00003 0.00000 -3.14093 D9 3.12522 0.00000 -0.00002 0.00000 -0.00002 3.12520 D10 -0.01262 0.00000 -0.00006 0.00002 -0.00004 -0.01265 D11 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D12 -1.99858 0.00000 -0.00006 -0.00006 -0.00012 -1.99870 D13 2.06293 0.00000 -0.00007 -0.00005 -0.00012 2.06282 D14 1.99728 0.00000 -0.00001 0.00002 0.00000 1.99728 D15 0.00132 0.00000 -0.00008 -0.00006 -0.00013 0.00119 D16 -2.22036 0.00000 -0.00009 -0.00004 -0.00012 -2.22048 D17 -2.03933 0.00001 0.00000 0.00000 0.00000 -2.03933 D18 2.24790 0.00000 -0.00006 -0.00007 -0.00014 2.24776 D19 0.02623 0.00000 -0.00007 -0.00005 -0.00013 0.02610 D20 0.34796 0.00000 0.00030 -0.00021 0.00009 0.34806 D21 -2.85410 0.00000 0.00021 -0.00017 0.00004 -2.85406 D22 2.08541 0.00000 0.00034 -0.00018 0.00016 2.08557 D23 -1.11665 0.00000 0.00025 -0.00015 0.00010 -1.11655 D24 -1.92446 0.00000 0.00036 -0.00021 0.00015 -1.92431 D25 1.15667 0.00000 0.00027 -0.00018 0.00010 1.15676 D26 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D27 3.14132 0.00000 0.00003 -0.00003 0.00000 3.14132 D28 1.96588 0.00000 0.00008 0.00004 0.00012 1.96599 D29 -1.17898 0.00000 0.00011 0.00002 0.00013 -1.17884 D30 -2.09143 0.00000 0.00007 0.00004 0.00010 -2.09132 D31 1.04691 0.00000 0.00010 0.00002 0.00012 1.04702 D32 2.08835 0.00000 0.00072 0.00004 0.00076 2.08912 D33 -1.08618 0.00000 0.00067 0.00003 0.00070 -1.08549 D34 -2.44557 0.00000 0.00066 0.00000 0.00066 -2.44492 D35 0.66308 0.00000 0.00060 -0.00002 0.00059 0.66367 D36 -0.16812 0.00000 0.00068 0.00003 0.00071 -0.16741 D37 2.94053 0.00000 0.00062 0.00002 0.00064 2.94118 D38 -3.13708 0.00000 -0.00010 -0.00009 -0.00019 -3.13728 D39 -0.02658 0.00000 -0.00016 -0.00010 -0.00026 -0.02684 D40 -3.12726 0.00000 -0.00007 -0.00002 -0.00009 -3.12735 D41 -0.04086 0.00000 -0.00015 0.00001 -0.00014 -0.04100 D42 -3.00763 0.00000 -0.00310 0.00001 -0.00309 -3.01072 D43 -0.92430 -0.00001 -0.00324 -0.00001 -0.00325 -0.92755 D44 1.20062 0.00000 -0.00313 0.00004 -0.00309 1.19753 D45 -0.95821 0.00000 -0.00196 0.00054 -0.00143 -0.95964 D46 1.16693 0.00001 -0.00193 0.00054 -0.00138 1.16554 D47 -3.03970 0.00000 -0.00190 0.00052 -0.00138 -3.04109 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005665 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-1.982219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605492 -0.241416 -0.082347 2 6 0 -0.092340 -0.260169 0.132851 3 6 0 -0.184243 1.314688 0.054620 4 6 0 -1.682529 1.096521 -0.152676 5 1 0 0.486764 -0.690316 -0.713653 6 1 0 0.344926 1.725401 -0.834576 7 6 0 0.227584 2.123672 1.257174 8 6 0 0.369777 -0.901082 1.413725 9 8 0 1.108478 2.947707 1.310593 10 8 0 -0.209311 -1.672980 2.135374 11 8 0 -0.573982 1.839183 2.336684 12 8 0 1.675022 -0.520127 1.642154 13 6 0 2.314160 -1.054104 2.832571 14 1 0 1.711604 -0.819757 3.715731 15 1 0 2.436826 -2.135684 2.721528 16 1 0 3.275880 -0.529188 2.839431 17 6 0 -0.287462 2.558361 3.567378 18 1 0 -0.949918 2.064738 4.286999 19 1 0 0.768295 2.442612 3.832212 20 1 0 -0.540658 3.614217 3.432556 21 1 0 -2.274525 -1.068688 -0.130679 22 1 0 -2.443414 1.827190 -0.292428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111912 1.579475 0.000000 4 C 1.341997 2.109700 1.528211 0.000000 5 H 2.231052 1.112186 2.249564 2.865887 0.000000 6 H 2.870253 2.251578 1.113272 2.229585 2.422897 7 C 3.278433 2.655024 1.506715 2.586744 3.445267 8 C 2.564192 1.504978 2.657770 3.264351 2.140992 9 O 4.413210 3.622086 2.432148 3.654828 4.209431 10 O 2.986132 2.453531 3.640924 3.882741 3.093074 11 O 3.353300 3.081580 2.373775 2.824418 4.102207 12 O 3.716632 2.338619 3.056742 4.136195 2.644002 13 C 4.951856 3.702710 4.423822 5.432348 4.005923 14 H 5.075727 4.050232 4.642609 5.491523 4.597437 15 H 5.271651 4.076210 5.087973 5.973046 4.206222 16 H 5.696261 4.329301 4.809106 6.015101 4.519905 17 C 4.785023 4.447264 3.727847 4.233437 5.429600 18 H 4.983905 4.837104 4.365989 4.602703 5.887351 19 H 5.306849 4.661651 4.055828 4.868042 5.528055 20 H 5.324878 5.108807 4.101867 4.527312 6.064293 21 H 1.065044 2.342025 3.175547 2.244788 2.847409 22 H 2.241736 3.172614 2.342425 1.064122 3.886027 6 7 8 9 10 6 H 0.000000 7 C 2.132558 0.000000 8 C 3.457440 3.032139 0.000000 9 O 2.584336 1.207420 3.920395 0.000000 10 O 4.547172 3.921311 1.204968 4.875201 0.000000 11 O 3.303669 1.374331 3.041643 2.261054 3.536778 12 O 3.598019 3.038578 1.378757 3.529416 2.263415 13 C 5.005146 4.115086 2.411879 4.447985 2.690167 14 H 5.389891 4.112249 2.665773 4.510236 2.629721 15 H 5.650654 5.016692 2.739942 5.440230 2.749493 16 H 5.212675 4.339736 3.258278 4.373074 3.735038 17 C 4.524481 2.406505 4.127703 2.682036 4.467772 18 H 5.293609 3.251126 4.335135 3.725000 4.375902 19 H 4.740521 2.650455 4.145864 2.594110 4.557749 20 H 4.749768 2.746672 5.029165 2.768865 5.454074 21 H 3.894089 4.286939 3.066857 5.445494 3.124944 22 H 2.842380 3.102160 4.274163 4.054771 4.810055 11 12 13 14 15 11 O 0.000000 12 O 3.332676 0.000000 13 C 4.118054 1.452832 0.000000 14 H 3.767709 2.095433 1.094515 0.000000 15 H 5.001263 2.086964 1.094163 1.801680 0.000000 16 H 4.547897 1.999075 1.095668 1.816395 1.816243 17 C 1.453931 4.127338 4.512015 3.928098 5.492837 18 H 1.998982 4.535090 4.743073 3.966152 5.618210 19 H 2.098199 3.794250 3.951709 3.398007 4.997840 20 H 2.086335 5.020715 5.504833 4.981265 6.514010 21 H 4.175576 4.363803 5.462334 5.544913 5.609848 22 H 3.226012 5.119962 6.379810 6.351050 6.971732 16 17 18 19 20 16 H 0.000000 17 C 4.770773 0.000000 18 H 5.165392 1.095612 0.000000 19 H 4.013128 1.094604 1.817107 0.000000 20 H 5.664412 1.094129 1.816164 1.801594 0.000000 21 H 6.318197 5.547930 5.575735 6.106758 6.134536 22 H 6.933353 4.481165 4.822666 5.263694 4.548566 21 22 21 H 0.000000 22 H 2.905305 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.121818 2.442509 -0.477738 2 6 0 0.519299 1.448151 0.489998 3 6 0 -0.959771 1.005611 0.823543 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 1.024943 1.917174 1.362521 6 1 0 -1.244307 1.239527 1.874113 7 6 0 -1.372490 -0.414206 0.533761 8 6 0 1.455634 0.450023 -0.136084 9 8 0 -1.768329 -1.231767 1.329227 10 8 0 2.026608 0.496966 -1.196146 11 8 0 -1.284419 -0.685126 -0.810721 12 8 0 1.653177 -0.579347 0.759652 13 6 0 2.549762 -1.644801 0.345328 14 1 0 2.217897 -2.059806 -0.611542 15 1 0 3.566909 -1.249490 0.265730 16 1 0 2.451549 -2.367061 1.163364 17 6 0 -1.660976 -2.025242 -1.230498 18 1 0 -1.376177 -2.028201 -2.288442 19 1 0 -1.104911 -2.769581 -0.651785 20 1 0 -2.739009 -2.153598 -1.094534 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003308 0.9197874 0.6633833 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2702254401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000107 -0.000223 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818964757 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9948 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 -0.000004963 -0.000004038 -0.000000532 2 6 -0.000000608 0.000001735 -0.000001830 3 6 0.000002218 -0.000002184 -0.000001589 4 6 0.000004594 0.000006589 0.000001696 5 1 -0.000000651 0.000000897 0.000000192 6 1 -0.000000081 0.000000207 0.000000776 7 6 0.000004551 0.000008969 -0.000002803 8 6 0.000007533 0.000004497 0.000006644 9 8 -0.000007230 -0.000005055 0.000003249 10 8 -0.000005267 -0.000001262 -0.000000378 11 8 0.000002235 -0.000004683 0.000007874 12 8 -0.000001208 -0.000006440 -0.000009555 13 6 -0.000001317 0.000001953 0.000006281 14 1 -0.000000530 -0.000004412 0.000000655 15 1 0.000000145 0.000001128 -0.000001146 16 1 0.000002324 0.000003531 0.000000146 17 6 0.000007991 0.000007768 -0.000010789 18 1 -0.000007248 -0.000004529 0.000002708 19 1 -0.000005152 0.000000736 -0.000002748 20 1 0.000004508 -0.000002964 0.000000822 21 1 0.000001094 -0.000001355 0.000000093 22 1 -0.000002938 -0.000001088 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010789 RMS 0.000004237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010216 RMS 0.000002619 Search for a local minimum. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 DE= -2.58D-08 DEPred=-1.98D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.24D-03 DXMaxT set to 6.55D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 ITU= 1 -1 1 -1 1 1 1 0 0 Eigenvalues --- 0.00016 0.00115 0.00139 0.00577 0.00788 Eigenvalues --- 0.01154 0.01263 0.01313 0.01483 0.03297 Eigenvalues --- 0.03577 0.03676 0.03885 0.04275 0.06009 Eigenvalues --- 0.06625 0.07475 0.07955 0.10369 0.10726 Eigenvalues --- 0.10934 0.11061 0.11392 0.13714 0.14522 Eigenvalues --- 0.15625 0.15862 0.15988 0.16073 0.16313 Eigenvalues --- 0.16585 0.18174 0.19593 0.21169 0.24133 Eigenvalues --- 0.24872 0.25332 0.25901 0.26316 0.27901 Eigenvalues --- 0.28532 0.29984 0.31779 0.32106 0.34878 Eigenvalues --- 0.36813 0.37135 0.37153 0.37213 0.37231 Eigenvalues --- 0.37239 0.37329 0.38874 0.39601 0.41733 Eigenvalues --- 0.44159 0.48214 0.58619 0.79153 0.86485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.88044026D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18872 -0.07395 -0.12542 0.00351 0.00714 Iteration 1 RMS(Cart)= 0.00029263 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88843 0.00000 0.00001 0.00000 0.00001 2.88844 R2 2.53601 0.00000 -0.00001 0.00002 0.00001 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 0.00000 0.00000 -0.00001 2.98477 R5 2.10173 0.00000 0.00001 0.00000 0.00001 2.10174 R6 2.84400 0.00000 0.00001 0.00000 0.00001 2.84401 R7 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R8 2.10378 0.00000 -0.00002 -0.00001 -0.00003 2.10375 R9 2.84728 0.00000 0.00004 -0.00001 0.00003 2.84731 R10 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 R11 2.28169 -0.00001 -0.00001 -0.00001 -0.00002 2.28167 R12 2.59711 0.00000 0.00000 -0.00001 0.00000 2.59710 R13 2.27706 0.00000 0.00000 0.00000 0.00001 2.27707 R14 2.60547 0.00000 -0.00001 -0.00001 -0.00001 2.60546 R15 2.74753 -0.00001 -0.00001 -0.00001 -0.00002 2.74751 R16 2.74545 0.00000 -0.00002 0.00001 -0.00001 2.74544 R17 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 R18 2.06767 0.00000 0.00001 0.00000 0.00001 2.06768 R19 2.07051 0.00000 0.00000 0.00001 0.00001 2.07053 R20 2.07041 0.00001 -0.00001 0.00003 0.00002 2.07042 R21 2.06850 -0.00001 0.00000 -0.00002 -0.00002 2.06848 R22 2.06760 0.00000 0.00001 -0.00001 0.00000 2.06760 A1 1.64731 0.00000 0.00000 -0.00001 -0.00001 1.64730 A2 2.23792 0.00000 0.00001 0.00000 0.00000 2.23792 A3 2.39788 0.00000 -0.00001 0.00001 0.00000 2.39788 A4 1.49391 0.00000 0.00000 0.00001 0.00000 1.49391 A5 1.99660 0.00000 0.00000 -0.00001 -0.00001 1.99659 A6 2.01421 0.00000 -0.00001 0.00000 -0.00001 2.01421 A7 1.95868 0.00000 -0.00001 -0.00002 -0.00003 1.95865 A8 2.07675 0.00000 0.00005 0.00001 0.00006 2.07680 A9 1.89990 0.00000 -0.00002 0.00001 -0.00002 1.89988 A10 1.49214 0.00000 0.00000 0.00000 0.00000 1.49214 A11 1.96032 0.00000 0.00004 0.00001 0.00005 1.96037 A12 2.07135 0.00000 -0.00003 -0.00001 -0.00004 2.07132 A13 1.99363 0.00000 0.00003 0.00002 0.00005 1.99368 A14 2.04080 0.00000 -0.00003 -0.00002 -0.00005 2.04075 A15 1.88544 0.00000 -0.00001 0.00000 -0.00001 1.88544 A16 1.64982 0.00000 0.00000 0.00000 0.00000 1.64982 A17 2.39277 0.00000 -0.00003 -0.00002 -0.00005 2.39272 A18 2.24059 0.00000 0.00003 0.00002 0.00005 2.24064 A19 2.21574 0.00000 0.00000 0.00001 0.00001 2.21575 A20 1.93516 0.00000 0.00000 0.00000 0.00000 1.93516 A21 2.13180 0.00000 0.00001 -0.00001 0.00000 2.13180 A22 2.25874 -0.00001 -0.00003 -0.00001 -0.00004 2.25870 A23 1.89023 0.00000 0.00003 0.00000 0.00003 1.89025 A24 2.13263 0.00000 0.00000 0.00002 0.00002 2.13265 A25 2.03482 -0.00001 -0.00004 -0.00003 -0.00007 2.03475 A26 2.03831 0.00000 -0.00002 0.00001 -0.00001 2.03830 A27 1.91800 0.00000 0.00000 0.00003 0.00003 1.91803 A28 1.90655 0.00000 0.00005 -0.00003 0.00002 1.90656 A29 1.78768 0.00000 -0.00003 0.00000 -0.00002 1.78766 A30 1.93398 0.00000 -0.00001 -0.00002 -0.00002 1.93396 A31 1.95583 0.00000 0.00000 0.00001 0.00001 1.95584 A32 1.95606 0.00000 -0.00001 0.00000 -0.00001 1.95605 A33 1.78642 0.00000 -0.00007 -0.00001 -0.00007 1.78635 A34 1.92044 0.00000 -0.00002 -0.00001 -0.00004 1.92040 A35 1.90438 0.00000 0.00009 0.00001 0.00009 1.90448 A36 1.95695 0.00000 -0.00001 0.00002 0.00001 1.95696 A37 1.95605 0.00000 -0.00001 0.00001 0.00000 1.95605 A38 1.93377 0.00000 0.00002 -0.00001 0.00001 1.93378 D1 0.00297 0.00000 0.00000 0.00000 -0.00001 0.00296 D2 -1.95936 0.00000 0.00001 0.00001 0.00002 -1.95934 D3 2.09913 0.00000 0.00005 0.00001 0.00006 2.09918 D4 -3.12714 0.00000 0.00001 0.00000 0.00001 -3.12714 D5 1.19372 0.00000 0.00002 0.00001 0.00003 1.19375 D6 -1.03099 0.00000 0.00006 0.00001 0.00007 -1.03092 D7 -0.00307 0.00000 0.00000 0.00000 0.00001 -0.00306 D8 -3.14093 0.00000 -0.00001 0.00002 0.00001 -3.14092 D9 3.12520 0.00000 -0.00001 0.00000 -0.00001 3.12520 D10 -0.01265 0.00000 -0.00002 0.00002 0.00000 -0.01266 D11 -0.00261 0.00000 0.00000 0.00000 0.00001 -0.00260 D12 -1.99870 0.00000 -0.00004 -0.00002 -0.00006 -1.99876 D13 2.06282 0.00000 -0.00004 -0.00002 -0.00006 2.06276 D14 1.99728 0.00000 0.00000 0.00000 0.00000 1.99728 D15 0.00119 0.00000 -0.00004 -0.00003 -0.00007 0.00112 D16 -2.22048 0.00000 -0.00004 -0.00003 -0.00007 -2.22055 D17 -2.03933 0.00000 0.00000 0.00000 0.00000 -2.03933 D18 2.24776 0.00000 -0.00004 -0.00002 -0.00006 2.24770 D19 0.02610 0.00000 -0.00004 -0.00003 -0.00007 0.02603 D20 0.34806 0.00000 0.00009 -0.00010 -0.00001 0.34805 D21 -2.85406 0.00000 0.00006 -0.00007 -0.00001 -2.85407 D22 2.08557 0.00000 0.00011 -0.00008 0.00002 2.08559 D23 -1.11655 0.00000 0.00008 -0.00006 0.00002 -1.11653 D24 -1.92431 0.00000 0.00011 -0.00009 0.00002 -1.92428 D25 1.15676 0.00000 0.00009 -0.00007 0.00002 1.15679 D26 0.00297 0.00000 0.00000 0.00000 -0.00001 0.00296 D27 3.14132 0.00000 0.00001 -0.00002 -0.00001 3.14131 D28 1.96599 0.00000 0.00004 0.00001 0.00005 1.96604 D29 -1.17884 0.00000 0.00005 0.00000 0.00005 -1.17879 D30 -2.09132 0.00000 0.00003 0.00001 0.00004 -2.09128 D31 1.04702 0.00000 0.00005 -0.00001 0.00004 1.04707 D32 2.08912 0.00000 0.00032 -0.00005 0.00027 2.08939 D33 -1.08549 0.00000 0.00031 -0.00005 0.00026 -1.08523 D34 -2.44492 0.00000 0.00029 -0.00007 0.00022 -2.44470 D35 0.66367 0.00000 0.00027 -0.00006 0.00021 0.66387 D36 -0.16741 0.00000 0.00030 -0.00006 0.00024 -0.16717 D37 2.94118 0.00000 0.00028 -0.00006 0.00023 2.94140 D38 -3.13728 0.00000 -0.00003 -0.00001 -0.00004 -3.13732 D39 -0.02684 0.00000 -0.00005 -0.00001 -0.00006 -0.02689 D40 -3.12735 0.00000 -0.00002 0.00001 -0.00001 -3.12736 D41 -0.04100 0.00000 -0.00005 0.00003 -0.00001 -0.04101 D42 -3.01072 0.00000 -0.00084 -0.00016 -0.00100 -3.01172 D43 -0.92755 0.00000 -0.00089 -0.00015 -0.00104 -0.92859 D44 1.19753 0.00000 -0.00083 -0.00017 -0.00100 1.19653 D45 -0.95964 0.00001 -0.00040 0.00049 0.00009 -0.95955 D46 1.16554 0.00000 -0.00038 0.00047 0.00009 1.16563 D47 -3.04109 0.00000 -0.00039 0.00047 0.00008 -3.04101 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-7.109829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,21) 1.065 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5795 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1122 -DE/DX = 0.0 ! ! R6 R(2,8) 1.505 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5282 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1133 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0641 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2074 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(8,10) 1.205 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3788 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4539 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4528 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0957 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0956 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0946 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.3839 -DE/DX = 0.0 ! ! A2 A(2,1,21) 128.2234 -DE/DX = 0.0 ! ! A3 A(4,1,21) 137.3884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.5949 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.3966 -DE/DX = 0.0 ! ! A6 A(1,2,8) 115.4059 -DE/DX = 0.0 ! ! A7 A(3,2,5) 112.2239 -DE/DX = 0.0 ! ! A8 A(3,2,8) 118.9888 -DE/DX = 0.0 ! ! A9 A(5,2,8) 108.8561 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.4932 -DE/DX = 0.0 ! ! A11 A(2,3,6) 112.3181 -DE/DX = 0.0 ! ! A12 A(2,3,7) 118.6798 -DE/DX = 0.0 ! ! A13 A(4,3,6) 114.2264 -DE/DX = 0.0 ! ! A14 A(4,3,7) 116.9292 -DE/DX = 0.0 ! ! A15 A(6,3,7) 108.028 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.5276 -DE/DX = 0.0 ! ! A17 A(1,4,22) 137.0957 -DE/DX = 0.0 ! ! A18 A(3,4,22) 128.3763 -DE/DX = 0.0 ! ! A19 A(3,7,9) 126.9527 -DE/DX = 0.0 ! ! A20 A(3,7,11) 110.8766 -DE/DX = 0.0 ! ! A21 A(9,7,11) 122.1432 -DE/DX = 0.0 ! ! A22 A(2,8,10) 129.4164 -DE/DX = 0.0 ! ! A23 A(2,8,12) 108.3021 -DE/DX = 0.0 ! ! A24 A(10,8,12) 122.1905 -DE/DX = 0.0 ! ! A25 A(7,11,17) 116.5865 -DE/DX = 0.0 ! ! A26 A(8,12,13) 116.7866 -DE/DX = 0.0 ! ! A27 A(12,13,14) 109.8932 -DE/DX = 0.0 ! ! A28 A(12,13,15) 109.2372 -DE/DX = 0.0 ! ! A29 A(12,13,16) 102.4267 -DE/DX = 0.0 ! ! A30 A(14,13,15) 110.8091 -DE/DX = 0.0 ! ! A31 A(14,13,16) 112.0609 -DE/DX = 0.0 ! ! A32 A(15,13,16) 112.074 -DE/DX = 0.0 ! ! A33 A(11,17,18) 102.3544 -DE/DX = 0.0 ! ! A34 A(11,17,19) 110.0331 -DE/DX = 0.0 ! ! A35 A(11,17,20) 109.1131 -DE/DX = 0.0 ! ! A36 A(18,17,19) 112.125 -DE/DX = 0.0 ! ! A37 A(18,17,20) 112.0736 -DE/DX = 0.0 ! ! A38 A(19,17,20) 110.7971 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.1701 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -112.2628 -DE/DX = 0.0 ! ! D3 D(4,1,2,8) 120.271 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -179.1721 -DE/DX = 0.0 ! ! D5 D(21,1,2,5) 68.395 -DE/DX = 0.0 ! ! D6 D(21,1,2,8) -59.0712 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1758 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) -179.9618 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) 179.0609 -DE/DX = 0.0 ! ! D10 D(21,1,4,22) -0.7251 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.1494 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -114.5171 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) 118.1908 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 114.4357 -DE/DX = 0.0 ! ! D15 D(5,2,3,6) 0.068 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) -127.2242 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -116.8449 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 128.7874 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 1.4953 -DE/DX = 0.0 ! ! D20 D(1,2,8,10) 19.9421 -DE/DX = 0.0 ! ! D21 D(1,2,8,12) -163.5257 -DE/DX = 0.0 ! ! D22 D(3,2,8,10) 119.4941 -DE/DX = 0.0 ! ! D23 D(3,2,8,12) -63.9736 -DE/DX = 0.0 ! ! D24 D(5,2,8,10) -110.2546 -DE/DX = 0.0 ! ! D25 D(5,2,8,12) 66.2777 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) 0.1701 -DE/DX = 0.0 ! ! D27 D(2,3,4,22) 179.9843 -DE/DX = 0.0 ! ! D28 D(6,3,4,1) 112.6431 -DE/DX = 0.0 ! ! D29 D(6,3,4,22) -67.5428 -DE/DX = 0.0 ! ! D30 D(7,3,4,1) -119.824 -DE/DX = 0.0 ! ! D31 D(7,3,4,22) 59.9901 -DE/DX = 0.0 ! ! D32 D(2,3,7,9) 119.6976 -DE/DX = 0.0 ! ! D33 D(2,3,7,11) -62.1937 -DE/DX = 0.0 ! ! D34 D(4,3,7,9) -140.0833 -DE/DX = 0.0 ! ! D35 D(4,3,7,11) 38.0254 -DE/DX = 0.0 ! ! D36 D(6,3,7,9) -9.5917 -DE/DX = 0.0 ! ! D37 D(6,3,7,11) 168.517 -DE/DX = 0.0 ! ! D38 D(3,7,11,17) -179.7527 -DE/DX = 0.0 ! ! D39 D(9,7,11,17) -1.5376 -DE/DX = 0.0 ! ! D40 D(2,8,12,13) -179.1838 -DE/DX = 0.0 ! ! D41 D(10,8,12,13) -2.3491 -DE/DX = 0.0 ! ! D42 D(7,11,17,18) -172.5016 -DE/DX = 0.0 ! ! D43 D(7,11,17,19) -53.1445 -DE/DX = 0.0 ! ! D44 D(7,11,17,20) 68.6134 -DE/DX = 0.0 ! ! D45 D(8,12,13,14) -54.9832 -DE/DX = 0.0 ! ! D46 D(8,12,13,15) 66.7806 -DE/DX = 0.0 ! ! D47 D(8,12,13,16) -174.2414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605492 -0.241416 -0.082347 2 6 0 -0.092340 -0.260169 0.132851 3 6 0 -0.184243 1.314688 0.054620 4 6 0 -1.682529 1.096521 -0.152676 5 1 0 0.486764 -0.690316 -0.713653 6 1 0 0.344926 1.725401 -0.834576 7 6 0 0.227584 2.123672 1.257174 8 6 0 0.369777 -0.901082 1.413725 9 8 0 1.108478 2.947707 1.310593 10 8 0 -0.209311 -1.672980 2.135374 11 8 0 -0.573982 1.839183 2.336684 12 8 0 1.675022 -0.520127 1.642154 13 6 0 2.314160 -1.054104 2.832571 14 1 0 1.711604 -0.819757 3.715731 15 1 0 2.436826 -2.135684 2.721528 16 1 0 3.275880 -0.529188 2.839431 17 6 0 -0.287462 2.558361 3.567378 18 1 0 -0.949918 2.064738 4.286999 19 1 0 0.768295 2.442612 3.832212 20 1 0 -0.540658 3.614217 3.432556 21 1 0 -2.274525 -1.068688 -0.130679 22 1 0 -2.443414 1.827190 -0.292428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111912 1.579475 0.000000 4 C 1.341997 2.109700 1.528211 0.000000 5 H 2.231052 1.112186 2.249564 2.865887 0.000000 6 H 2.870253 2.251578 1.113272 2.229585 2.422897 7 C 3.278433 2.655024 1.506715 2.586744 3.445267 8 C 2.564192 1.504978 2.657770 3.264351 2.140992 9 O 4.413210 3.622086 2.432148 3.654828 4.209431 10 O 2.986132 2.453531 3.640924 3.882741 3.093074 11 O 3.353300 3.081580 2.373775 2.824418 4.102207 12 O 3.716632 2.338619 3.056742 4.136195 2.644002 13 C 4.951856 3.702710 4.423822 5.432348 4.005923 14 H 5.075727 4.050232 4.642609 5.491523 4.597437 15 H 5.271651 4.076210 5.087973 5.973046 4.206222 16 H 5.696261 4.329301 4.809106 6.015101 4.519905 17 C 4.785023 4.447264 3.727847 4.233437 5.429600 18 H 4.983905 4.837104 4.365989 4.602703 5.887351 19 H 5.306849 4.661651 4.055828 4.868042 5.528055 20 H 5.324878 5.108807 4.101867 4.527312 6.064293 21 H 1.065044 2.342025 3.175547 2.244788 2.847409 22 H 2.241736 3.172614 2.342425 1.064122 3.886027 6 7 8 9 10 6 H 0.000000 7 C 2.132558 0.000000 8 C 3.457440 3.032139 0.000000 9 O 2.584336 1.207420 3.920395 0.000000 10 O 4.547172 3.921311 1.204968 4.875201 0.000000 11 O 3.303669 1.374331 3.041643 2.261054 3.536778 12 O 3.598019 3.038578 1.378757 3.529416 2.263415 13 C 5.005146 4.115086 2.411879 4.447985 2.690167 14 H 5.389891 4.112249 2.665773 4.510236 2.629721 15 H 5.650654 5.016692 2.739942 5.440230 2.749493 16 H 5.212675 4.339736 3.258278 4.373074 3.735038 17 C 4.524481 2.406505 4.127703 2.682036 4.467772 18 H 5.293609 3.251126 4.335135 3.725000 4.375902 19 H 4.740521 2.650455 4.145864 2.594110 4.557749 20 H 4.749768 2.746672 5.029165 2.768865 5.454074 21 H 3.894089 4.286939 3.066857 5.445494 3.124944 22 H 2.842380 3.102160 4.274163 4.054771 4.810055 11 12 13 14 15 11 O 0.000000 12 O 3.332676 0.000000 13 C 4.118054 1.452832 0.000000 14 H 3.767709 2.095433 1.094515 0.000000 15 H 5.001263 2.086964 1.094163 1.801680 0.000000 16 H 4.547897 1.999075 1.095668 1.816395 1.816243 17 C 1.453931 4.127338 4.512015 3.928098 5.492837 18 H 1.998982 4.535090 4.743073 3.966152 5.618210 19 H 2.098199 3.794250 3.951709 3.398007 4.997840 20 H 2.086335 5.020715 5.504833 4.981265 6.514010 21 H 4.175576 4.363803 5.462334 5.544913 5.609848 22 H 3.226012 5.119962 6.379810 6.351050 6.971732 16 17 18 19 20 16 H 0.000000 17 C 4.770773 0.000000 18 H 5.165392 1.095612 0.000000 19 H 4.013128 1.094604 1.817107 0.000000 20 H 5.664412 1.094129 1.816164 1.801594 0.000000 21 H 6.318197 5.547930 5.575735 6.106758 6.134536 22 H 6.933353 4.481165 4.822666 5.263694 4.548566 21 22 21 H 0.000000 22 H 2.905305 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.121818 2.442509 -0.477738 2 6 0 0.519299 1.448151 0.489998 3 6 0 -0.959771 1.005611 0.823543 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 1.024943 1.917174 1.362521 6 1 0 -1.244307 1.239527 1.874113 7 6 0 -1.372490 -0.414206 0.533761 8 6 0 1.455634 0.450023 -0.136084 9 8 0 -1.768329 -1.231767 1.329227 10 8 0 2.026608 0.496966 -1.196146 11 8 0 -1.284419 -0.685126 -0.810721 12 8 0 1.653177 -0.579347 0.759652 13 6 0 2.549762 -1.644801 0.345328 14 1 0 2.217897 -2.059806 -0.611542 15 1 0 3.566909 -1.249490 0.265730 16 1 0 2.451549 -2.367061 1.163364 17 6 0 -1.660976 -2.025242 -1.230498 18 1 0 -1.376177 -2.028201 -2.288442 19 1 0 -1.104911 -2.769581 -0.651785 20 1 0 -2.739009 -2.153598 -1.094534 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003308 0.9197874 0.6633833 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18566 -1.15207 -1.12502 -1.12328 Alpha occ. eigenvalues -- -0.97935 -0.97020 -0.88998 -0.88666 -0.78058 Alpha occ. eigenvalues -- -0.77201 -0.69828 -0.66860 -0.65611 -0.62979 Alpha occ. eigenvalues -- -0.61826 -0.60722 -0.60099 -0.58569 -0.54785 Alpha occ. eigenvalues -- -0.54477 -0.52883 -0.51790 -0.51266 -0.49783 Alpha occ. eigenvalues -- -0.48043 -0.47136 -0.45760 -0.42200 -0.42017 Alpha occ. eigenvalues -- -0.41715 -0.40627 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02272 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09323 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12572 0.13208 0.16279 0.16846 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18876 0.18914 0.19140 Alpha virt. eigenvalues -- 0.19187 0.20459 0.20573 0.20755 0.21028 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18566 -1.15207 -1.12502 -1.12328 1 1 C 1S 0.10111 0.01861 0.37761 -0.06801 -0.10118 2 1PX 0.00227 -0.01003 -0.08491 0.00571 0.01993 3 1PY -0.04579 -0.01087 -0.12266 0.01586 0.02895 4 1PZ 0.02646 0.00955 0.11261 -0.01122 -0.03250 5 2 C 1S 0.17060 0.02598 0.38796 -0.01235 -0.11762 6 1PX 0.02695 -0.03080 -0.15141 0.03163 0.03097 7 1PY -0.04131 -0.00546 0.03323 -0.04956 -0.00592 8 1PZ -0.06011 0.00872 -0.03792 0.03286 0.00065 9 3 C 1S 0.10017 0.12533 0.39618 -0.02853 -0.11050 10 1PX 0.02450 -0.02711 0.07304 0.00630 -0.02048 11 1PY 0.00355 -0.08141 0.09734 -0.02006 -0.03492 12 1PZ -0.02986 -0.00210 -0.11113 0.00666 -0.01825 13 4 C 1S 0.08013 0.03512 0.38724 -0.05292 -0.09420 14 1PX 0.04324 0.00855 0.16853 -0.02462 -0.04579 15 1PY -0.01707 -0.02050 -0.05417 -0.00011 0.00231 16 1PZ 0.01086 0.01266 0.05574 -0.00287 -0.01773 17 5 H 1S 0.05508 0.00815 0.13042 0.00531 -0.04629 18 6 H 1S 0.03071 0.05434 0.12451 -0.01218 -0.05790 19 7 C 1S 0.09371 0.49650 0.07064 0.00046 0.04349 20 1PX 0.00390 -0.09444 0.07429 0.01638 0.04072 21 1PY -0.00298 -0.21365 0.15937 0.00222 -0.01163 22 1PZ -0.00099 0.12740 -0.12260 -0.05969 -0.33423 23 8 C 1S 0.49674 -0.06292 0.00742 0.08282 -0.03752 24 1PX 0.13798 -0.04012 -0.13249 -0.01478 0.02838 25 1PY -0.02686 0.00532 0.06673 -0.21214 0.01633 26 1PZ -0.21139 0.05044 0.12095 0.28217 -0.07554 27 9 O 1S 0.06318 0.63589 -0.22151 -0.06488 -0.28571 28 1PX 0.01522 0.10646 -0.01522 -0.00536 -0.03127 29 1PY 0.02878 0.21603 -0.03065 -0.02009 -0.09109 30 1PZ -0.02940 -0.23019 0.03760 0.00441 -0.00342 31 10 O 1S 0.62641 -0.11655 -0.21213 -0.30815 0.08518 32 1PX -0.15069 0.02294 0.01423 0.05994 -0.00897 33 1PY -0.02206 0.00396 0.02183 -0.05159 0.00273 34 1PZ 0.29210 -0.04868 -0.06184 -0.04419 0.01121 35 11 O 1S 0.06223 0.25289 0.15626 0.12170 0.73862 36 1PX -0.00109 -0.03884 0.00751 -0.00600 -0.05412 37 1PY 0.00119 -0.05613 0.04128 -0.02086 -0.12430 38 1PZ 0.03393 0.14709 0.05676 0.01674 0.10477 39 12 O 1S 0.23053 -0.02133 -0.03014 0.75825 -0.13425 40 1PX 0.03102 -0.01194 -0.04120 0.07098 -0.00346 41 1PY 0.06423 -0.00307 0.03532 0.01415 -0.01686 42 1PZ -0.13778 0.01815 0.02282 -0.15593 0.02526 43 13 C 1S 0.08845 -0.01423 -0.04887 0.25148 -0.03181 44 1PX -0.03236 0.00342 0.00998 -0.10425 0.01605 45 1PY 0.06136 -0.00878 -0.01758 0.13593 -0.02191 46 1PZ -0.01356 0.00199 0.00026 0.03277 -0.00576 47 14 H 1S 0.04443 -0.00640 -0.02072 0.09189 -0.00995 48 15 H 1S 0.04079 -0.00689 -0.02067 0.09119 -0.01128 49 16 H 1S 0.01996 -0.00316 -0.01625 0.08654 -0.01038 50 17 C 1S 0.01391 0.09905 0.00256 0.04269 0.25840 51 1PX 0.00284 0.00993 0.00530 0.00775 0.04102 52 1PY 0.00999 0.05316 0.01914 0.02496 0.15473 53 1PZ 0.00933 0.05474 0.00715 0.01063 0.06640 54 18 H 1S 0.00320 0.02329 -0.00039 0.01519 0.09005 55 19 H 1S 0.00748 0.04916 -0.00146 0.01649 0.09399 56 20 H 1S 0.00589 0.04433 -0.00086 0.01500 0.09378 57 21 H 1S 0.02943 0.00173 0.09335 -0.02265 -0.02594 58 22 H 1S 0.01795 0.01075 0.09908 -0.01401 -0.02245 6 7 8 9 10 O O O O O Eigenvalues -- -0.97935 -0.97020 -0.88998 -0.88666 -0.78058 1 1 C 1S 0.08156 0.25611 -0.31620 -0.12697 0.14175 2 1PX -0.11449 -0.03790 -0.01630 0.21017 -0.09164 3 1PY 0.01426 -0.00477 -0.02360 -0.05335 0.06314 4 1PZ -0.00572 0.02358 0.02459 0.05176 -0.13624 5 2 C 1S -0.25505 0.07254 -0.08822 0.37733 -0.17271 6 1PX -0.16714 -0.01225 -0.09256 0.11770 0.13079 7 1PY 0.11312 0.10959 -0.10327 -0.05816 -0.10336 8 1PZ 0.00319 -0.04551 0.11150 0.02251 -0.16396 9 3 C 1S 0.11496 -0.18598 0.41832 0.02541 -0.18963 10 1PX -0.09870 0.06063 -0.08371 0.13696 -0.11237 11 1PY 0.02133 0.18808 -0.10590 -0.07366 -0.15061 12 1PZ -0.03973 -0.00064 0.07883 0.06544 -0.14424 13 4 C 1S 0.21044 0.14137 -0.03939 -0.34712 0.17905 14 1PX 0.01578 0.09513 -0.10969 0.00644 -0.04386 15 1PY -0.00780 0.08834 -0.13221 -0.05301 0.07817 16 1PZ 0.00920 -0.04011 0.12142 0.04473 -0.15149 17 5 H 1S -0.12355 0.03298 -0.03595 0.19044 -0.14338 18 6 H 1S 0.04428 -0.06822 0.22096 0.01838 -0.16512 19 7 C 1S 0.08262 -0.31456 0.16030 0.02023 0.23100 20 1PX -0.00484 -0.07525 0.05294 0.03989 0.00304 21 1PY 0.06164 -0.17583 0.23503 0.01060 0.00673 22 1PZ -0.02885 0.12791 0.11090 0.01150 -0.10159 23 8 C 1S -0.32998 -0.04325 -0.04502 0.14984 0.23576 24 1PX 0.11459 0.00787 0.02616 -0.12843 -0.02874 25 1PY -0.04255 0.03085 -0.05924 0.19553 -0.03561 26 1PZ -0.20931 -0.02062 -0.02135 0.04479 0.05761 27 9 O 1S -0.04222 0.18577 -0.18706 -0.02579 -0.19571 28 1PX -0.00201 -0.02641 0.02311 0.01770 0.03544 29 1PY 0.02261 -0.07020 0.08923 0.00533 0.06493 30 1PZ -0.00703 0.02795 0.01962 0.00310 -0.13595 31 10 O 1S 0.17163 -0.00442 0.06839 -0.14306 -0.23070 32 1PX 0.04408 0.00627 0.01342 -0.04678 -0.07133 33 1PY -0.02736 0.00896 -0.02540 0.05520 -0.03007 34 1PZ -0.06683 -0.01175 -0.01257 0.03752 0.13968 35 11 O 1S 0.00899 -0.07472 -0.23045 -0.00992 -0.23887 36 1PX 0.00436 -0.05982 -0.02580 0.01483 -0.01369 37 1PY 0.07320 -0.29244 -0.09211 -0.00779 0.07184 38 1PZ 0.05963 -0.26684 -0.06178 0.00448 0.25079 39 12 O 1S -0.03364 -0.00054 0.01080 -0.27466 -0.19358 40 1PX 0.19958 0.05052 -0.01711 0.06286 -0.04363 41 1PY -0.35348 -0.07405 0.00726 -0.08577 0.16553 42 1PZ 0.03728 0.01022 -0.00008 -0.00206 -0.14931 43 13 C 1S 0.48215 0.11912 -0.04795 0.43603 0.11763 44 1PX -0.02276 -0.00434 -0.00663 0.07960 0.09251 45 1PY 0.00506 0.00036 0.00524 -0.10355 -0.07532 46 1PZ 0.03481 0.00901 -0.00244 -0.02205 -0.09687 47 14 H 1S 0.20113 0.05044 -0.01911 0.21522 0.10373 48 15 H 1S 0.20289 0.05065 -0.02373 0.21822 0.09272 49 16 H 1S 0.22545 0.05642 -0.02410 0.22289 0.03920 50 17 C 1S -0.10747 0.49512 0.41615 0.01601 0.14515 51 1PX -0.00456 0.00990 -0.02611 0.00368 -0.06076 52 1PY -0.00754 0.01841 -0.09741 -0.00679 -0.17835 53 1PZ 0.00455 -0.02756 -0.05061 -0.00098 0.01854 54 18 H 1S -0.05010 0.23418 0.21213 0.00847 0.05144 55 19 H 1S -0.04423 0.20942 0.20097 0.01141 0.12541 56 20 H 1S -0.04456 0.21234 0.20495 0.00556 0.11608 57 21 H 1S 0.01918 0.10170 -0.16679 -0.04563 0.11460 58 22 H 1S 0.08812 0.04009 -0.00275 -0.17996 0.14559 11 12 13 14 15 O O O O O Eigenvalues -- -0.77201 -0.69828 -0.66860 -0.65611 -0.62979 1 1 C 1S -0.27327 0.31090 0.00937 0.04813 0.00635 2 1PX -0.19800 0.11978 0.05148 0.02722 0.10264 3 1PY -0.04836 0.17603 0.07692 0.20257 -0.04280 4 1PZ 0.03203 -0.16392 -0.14410 -0.00638 0.06732 5 2 C 1S -0.10716 -0.18400 0.02538 0.07244 -0.04919 6 1PX 0.02327 -0.08087 0.27920 0.18281 -0.00496 7 1PY -0.16178 0.02914 -0.09054 0.20270 0.14504 8 1PZ 0.05773 -0.08738 -0.10064 0.32392 -0.08818 9 3 C 1S 0.10486 0.14011 -0.02724 -0.02312 0.06201 10 1PX -0.08453 -0.06162 -0.17996 -0.08330 -0.14974 11 1PY 0.15962 -0.17527 -0.17726 0.05801 0.13502 12 1PZ 0.00536 0.17443 0.03304 0.23911 0.00564 13 4 C 1S 0.29691 -0.21895 0.13565 0.06295 -0.07087 14 1PX -0.18598 0.18802 -0.25382 -0.14832 0.05977 15 1PY -0.03421 0.04196 0.05337 0.15385 -0.11711 16 1PZ 0.05011 -0.02629 -0.12005 -0.00128 0.14116 17 5 H 1S -0.05713 -0.13869 0.02120 0.30807 -0.03203 18 6 H 1S 0.08427 0.15101 0.01799 0.15573 0.07397 19 7 C 1S -0.22027 0.02389 0.05888 0.05344 -0.04068 20 1PX -0.04270 0.04799 -0.04084 -0.11696 -0.26542 21 1PY 0.00893 0.18842 0.17278 -0.06422 0.04973 22 1PZ 0.07582 0.21497 0.16004 0.01564 -0.10666 23 8 C 1S 0.20541 0.04150 0.07925 -0.08317 0.08226 24 1PX 0.01390 0.05633 -0.10165 0.25678 0.18038 25 1PY -0.08408 -0.16842 0.33851 -0.00609 0.07047 26 1PZ 0.07140 -0.01283 -0.02392 0.18646 -0.11348 27 9 O 1S 0.20427 -0.02963 -0.06044 -0.18217 0.05276 28 1PX -0.06180 0.03958 -0.00858 -0.01183 -0.26413 29 1PY -0.06742 0.14731 0.17985 0.12100 -0.01197 30 1PZ 0.12714 0.13314 0.07329 -0.14186 -0.03350 31 10 O 1S -0.16749 -0.10002 -0.05440 0.13311 -0.30762 32 1PX -0.03352 -0.01482 -0.10545 0.29174 -0.07709 33 1PY -0.06568 -0.10784 0.25346 0.00549 0.03854 34 1PZ 0.13192 0.07582 0.04026 -0.01025 0.34735 35 11 O 1S 0.19247 0.14698 0.08880 -0.04412 -0.01896 36 1PX -0.00093 0.03625 -0.03814 -0.14027 -0.29192 37 1PY -0.04497 -0.05974 -0.00453 -0.10346 0.11274 38 1PZ -0.23624 -0.28421 -0.22719 0.05800 0.04886 39 12 O 1S -0.21641 -0.09753 0.13440 -0.04341 -0.06509 40 1PX -0.04092 -0.02810 0.06553 0.12708 0.32029 41 1PY 0.20033 0.11910 -0.19484 0.25949 -0.11242 42 1PZ -0.16081 -0.17201 0.27342 0.02152 -0.07690 43 13 C 1S 0.12078 0.01442 -0.01284 0.02504 -0.06150 44 1PX 0.11232 0.04796 -0.07835 0.18583 -0.03658 45 1PY -0.08003 -0.00965 0.01140 0.03098 0.23937 46 1PZ -0.11298 -0.11518 0.22682 -0.04897 0.06973 47 14 H 1S 0.11090 0.06142 -0.11994 -0.00314 -0.12765 48 15 H 1S 0.10515 0.03675 -0.06007 0.13242 -0.00477 49 16 H 1S 0.03462 -0.04383 0.09852 -0.03300 -0.10101 50 17 C 1S -0.10930 -0.03602 -0.01111 -0.03157 0.00767 51 1PX 0.04657 0.07170 0.01579 -0.04778 -0.23179 52 1PY 0.14862 0.15733 0.12368 0.06790 0.01182 53 1PZ -0.02728 -0.09345 -0.10524 0.07763 0.02077 54 18 H 1S -0.03095 0.04742 0.05981 -0.07294 -0.04814 55 19 H 1S -0.10318 -0.09169 -0.08950 -0.03751 -0.07169 56 20 H 1S -0.08960 -0.07949 -0.03279 0.01274 0.15240 57 21 H 1S -0.21027 0.31634 0.10660 0.11927 -0.01126 58 22 H 1S 0.22761 -0.20299 0.24698 0.14513 -0.11790 16 17 18 19 20 O O O O O Eigenvalues -- -0.61826 -0.60722 -0.60099 -0.58569 -0.54785 1 1 C 1S 0.04533 0.01013 -0.04276 0.04698 0.00637 2 1PX 0.06468 0.01515 -0.15455 -0.01595 0.34553 3 1PY 0.04428 0.08292 -0.22914 0.06112 -0.07413 4 1PZ -0.08820 -0.03798 0.11945 -0.10650 -0.00716 5 2 C 1S -0.00311 -0.02903 -0.01300 -0.16602 0.03439 6 1PX 0.04911 0.02489 -0.07910 -0.05421 0.06642 7 1PY -0.02905 0.04188 -0.02872 -0.19208 0.09212 8 1PZ -0.00213 0.08113 -0.12897 -0.14127 -0.27641 9 3 C 1S 0.02283 0.05227 -0.09080 0.15562 0.03488 10 1PX -0.04901 0.01160 0.06599 -0.05487 -0.23126 11 1PY -0.09866 -0.02962 -0.07925 0.13925 0.07188 12 1PZ -0.11495 0.06709 -0.25992 0.14977 -0.18415 13 4 C 1S -0.03598 0.01283 -0.00102 -0.04726 -0.00011 14 1PX -0.00957 -0.05968 0.22990 0.11223 -0.21009 15 1PY -0.06970 0.04031 -0.08165 -0.04166 -0.25052 16 1PZ -0.02740 -0.00963 -0.02661 0.08982 0.14511 17 5 H 1S 0.00717 0.04991 -0.11037 -0.22769 -0.08762 18 6 H 1S -0.06166 0.06351 -0.23447 0.19796 -0.05291 19 7 C 1S -0.05450 -0.03499 0.09192 -0.09396 -0.00945 20 1PX -0.05961 0.29273 0.01146 -0.00707 -0.14269 21 1PY 0.23022 -0.01352 0.01785 -0.09333 0.05718 22 1PZ -0.13092 -0.04709 0.13245 -0.07400 -0.01769 23 8 C 1S -0.05870 0.01965 -0.02168 0.07464 -0.03887 24 1PX 0.02038 0.19217 0.14620 -0.03680 -0.07733 25 1PY 0.02069 0.08093 0.08740 0.11465 0.05151 26 1PZ 0.15324 -0.01877 0.11684 0.05207 0.06731 27 9 O 1S 0.31834 0.16428 -0.14112 0.03731 0.00869 28 1PX -0.23992 0.18358 0.10550 -0.04021 -0.20852 29 1PY -0.16121 -0.22293 0.20478 -0.17801 0.02975 30 1PZ 0.26288 0.17420 -0.07252 -0.03486 -0.03671 31 10 O 1S 0.19571 -0.14630 0.05010 0.01887 0.10802 32 1PX 0.18050 0.05880 0.19673 -0.03849 0.06885 33 1PY 0.04542 0.06156 0.09233 0.16482 0.06769 34 1PZ -0.17159 0.23551 0.02814 0.01249 -0.21495 35 11 O 1S 0.10274 0.04614 0.00529 -0.08368 -0.05315 36 1PX -0.05618 0.41727 0.01225 -0.05558 0.06268 37 1PY 0.43146 0.06854 -0.07012 -0.22534 -0.17856 38 1PZ -0.00925 0.11043 -0.16333 0.14762 0.00769 39 12 O 1S 0.04295 -0.05053 0.01098 0.11422 0.01025 40 1PX -0.04046 0.30510 0.23835 -0.09130 0.04265 41 1PY 0.21878 -0.01244 0.22344 0.20118 0.02746 42 1PZ 0.11278 0.02251 0.14527 0.30739 -0.09882 43 13 C 1S 0.04136 -0.03554 0.00910 0.04050 0.00436 44 1PX 0.17835 0.07212 0.29237 0.22045 0.04222 45 1PY -0.07216 0.21613 0.14054 -0.17321 0.13903 46 1PZ -0.00629 0.10094 0.10726 0.23034 -0.23996 47 14 H 1S 0.00886 -0.14495 -0.15166 -0.11299 0.10345 48 15 H 1S 0.11502 0.07105 0.21438 0.10882 0.07592 49 16 H 1S 0.04040 -0.06803 -0.02077 0.20564 -0.19509 50 17 C 1S 0.07528 0.03547 -0.01075 -0.02537 -0.00823 51 1PX -0.19340 0.27754 0.06273 0.00636 0.32564 52 1PY -0.18568 -0.24607 0.12917 0.02399 -0.01549 53 1PZ -0.18507 0.00013 -0.12029 0.29320 0.14322 54 18 H 1S 0.12667 0.06741 0.08216 -0.20746 -0.04348 55 19 H 1S -0.00376 0.22300 -0.08808 0.08031 0.16955 56 20 H 1S 0.16646 -0.14121 -0.06771 0.00295 -0.21713 57 21 H 1S 0.09786 0.06131 -0.21864 0.09230 0.08609 58 22 H 1S -0.01853 0.05161 -0.15301 -0.12257 0.06489 21 22 23 24 25 O O O O O Eigenvalues -- -0.54477 -0.52883 -0.51790 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57 21 H 1S -0.00466 0.01672 -0.05185 0.20170 0.14883 58 22 H 1S -0.00735 -0.02067 0.00805 -0.21830 -0.15475 51 52 53 54 55 V V V V V Eigenvalues -- 0.18876 0.18914 0.19140 0.19187 0.20459 1 1 C 1S 0.06554 -0.01534 0.06857 -0.05598 -0.00316 2 1PX -0.05435 0.01392 -0.05547 0.03680 -0.00877 3 1PY -0.01215 0.00386 -0.01385 0.00511 0.00035 4 1PZ -0.00124 -0.00122 0.00565 0.00583 -0.00040 5 2 C 1S 0.02812 -0.00618 0.04198 -0.00757 0.02133 6 1PX 0.03737 -0.01027 0.04198 -0.02227 0.00974 7 1PY 0.01172 -0.00242 -0.01053 -0.00943 -0.00134 8 1PZ 0.04997 -0.01292 0.06368 -0.03307 0.01387 9 3 C 1S -0.01568 0.00909 -0.02268 0.02160 0.00153 10 1PX 0.00665 -0.00843 0.00100 -0.01507 -0.00698 11 1PY 0.00494 0.00071 0.00356 0.00860 -0.00357 12 1PZ -0.05099 0.01197 -0.05490 0.08818 -0.01313 13 4 C 1S -0.06767 0.01394 -0.07045 0.06089 -0.02360 14 1PX -0.04489 0.01206 -0.04391 0.02943 0.02174 15 1PY -0.01673 0.00663 -0.01870 0.00821 -0.00416 16 1PZ 0.02229 -0.00717 0.02310 -0.01924 0.00704 17 5 H 1S 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0.00000 56 57 58 56 20 H 1S 0.85308 57 21 H 1S 0.00000 0.82697 58 22 H 1S 0.00000 0.00000 0.83090 Gross orbital populations: 1 1 1 C 1S 1.12511 2 1PX 0.98826 3 1PY 1.00690 4 1PZ 0.99944 5 2 C 1S 1.11401 6 1PX 0.98201 7 1PY 1.02667 8 1PZ 1.08596 9 3 C 1S 1.11608 10 1PX 0.99663 11 1PY 0.98613 12 1PZ 1.10897 13 4 C 1S 1.12336 14 1PX 1.04734 15 1PY 0.97597 16 1PZ 0.98501 17 5 H 1S 0.81545 18 6 H 1S 0.81395 19 7 C 1S 1.09733 20 1PX 0.68993 21 1PY 0.84085 22 1PZ 0.75390 23 8 C 1S 1.09717 24 1PX 0.74898 25 1PY 0.76846 26 1PZ 0.76494 27 9 O 1S 1.85115 28 1PX 1.49760 29 1PY 1.55891 30 1PZ 1.59202 31 10 O 1S 1.85022 32 1PX 1.53082 33 1PY 1.75101 34 1PZ 1.35500 35 11 O 1S 1.84897 36 1PX 1.78606 37 1PY 1.40163 38 1PZ 1.38439 39 12 O 1S 1.84951 40 1PX 1.64203 41 1PY 1.40172 42 1PZ 1.54515 43 13 C 1S 1.10477 44 1PX 1.00992 45 1PY 0.92430 46 1PZ 1.13417 47 14 H 1S 0.85110 48 15 H 1S 0.85362 49 16 H 1S 0.84016 50 17 C 1S 1.10533 51 1PX 1.13174 52 1PY 0.83553 53 1PZ 1.10337 54 18 H 1S 0.83992 55 19 H 1S 0.85011 56 20 H 1S 0.85308 57 21 H 1S 0.82697 58 22 H 1S 0.83090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119708 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131681 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813945 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.382023 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.379550 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.499681 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.487057 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.421049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438413 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.173156 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853621 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840161 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.175966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839918 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.850108 0.000000 0.000000 0.000000 20 H 0.000000 0.853076 0.000000 0.000000 21 H 0.000000 0.000000 0.826971 0.000000 22 H 0.000000 0.000000 0.000000 0.830898 Mulliken charges: 1 1 C -0.119708 2 C -0.208657 3 C -0.207810 4 C -0.131681 5 H 0.184554 6 H 0.186055 7 C 0.617977 8 C 0.620450 9 O -0.499681 10 O -0.487057 11 O -0.421049 12 O -0.438413 13 C -0.173156 14 H 0.148896 15 H 0.146379 16 H 0.159839 17 C -0.175966 18 H 0.160082 19 H 0.149892 20 H 0.146924 21 H 0.173029 22 H 0.169102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053321 2 C -0.024104 3 C -0.021755 4 C 0.037421 7 C 0.617977 8 C 0.620450 9 O -0.499681 10 O -0.487057 11 O -0.421049 12 O -0.438413 13 C 0.281958 17 C 0.280932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0051 Y= 0.3201 Z= -0.0339 Tot= 0.3220 N-N= 4.342702254401D+02 E-N=-7.836855454841D+02 KE=-3.980332407101D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188429 -0.994075 2 O -1.185655 -0.981368 3 O -1.152068 -1.102616 4 O -1.125025 -0.926862 5 O -1.123276 -0.936828 6 O -0.979346 -0.921229 7 O -0.970201 -0.915758 8 O -0.889975 -0.875478 9 O -0.886662 -0.872416 10 O -0.780582 -0.711714 11 O -0.772008 -0.713814 12 O -0.698280 -0.653528 13 O -0.668600 -0.576112 14 O -0.656114 -0.592373 15 O -0.629792 -0.517944 16 O -0.618262 -0.489268 17 O -0.607220 -0.499957 18 O -0.600988 -0.541827 19 O -0.585694 -0.532290 20 O -0.547853 -0.499153 21 O -0.544766 -0.496039 22 O -0.528834 -0.460705 23 O -0.517899 -0.448073 24 O -0.512660 -0.467485 25 O -0.497830 -0.441172 26 O -0.480426 -0.393830 27 O -0.471361 -0.399496 28 O -0.457595 -0.426668 29 O -0.421997 -0.297272 30 O -0.420175 -0.290429 31 O -0.417148 -0.294023 32 O -0.406266 -0.265446 33 O -0.388622 -0.366413 34 V 0.009401 -0.269708 35 V 0.010626 -0.244556 36 V 0.022718 -0.211976 37 V 0.038348 -0.209966 38 V 0.043409 -0.201949 39 V 0.082257 -0.229055 40 V 0.093225 -0.216577 41 V 0.102477 -0.197087 42 V 0.110598 -0.175183 43 V 0.121057 -0.159865 44 V 0.125724 -0.115112 45 V 0.132075 -0.165759 46 V 0.162793 -0.103990 47 V 0.168465 -0.069618 48 V 0.178601 -0.241230 49 V 0.182696 -0.272857 50 V 0.187995 -0.233306 51 V 0.188761 -0.252592 52 V 0.189138 -0.253735 53 V 0.191403 -0.235763 54 V 0.191871 -0.237517 55 V 0.204588 -0.272132 56 V 0.205734 -0.272849 57 V 0.207548 -0.245947 58 V 0.210280 -0.230716 Total kinetic energy from orbitals=-3.980332407101D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Extension PM6 optimisation of product jjr115||0,1|C,-1.60549 21426,-0.2414162289,-0.0823471251|C,-0.0923400923,-0.260168915,0.13285 12228|C,-0.1842429621,1.3146884083,0.0546202738|C,-1.6825285612,1.0965 208792,-0.1526760221|H,0.4867635762,-0.6903159078,-0.7136531872|H,0.34 49260971,1.7254012785,-0.8345755303|C,0.2275836118,2.1236719341,1.2571 740514|C,0.3697772948,-0.9010824655,1.4137246219|O,1.1084784298,2.9477 068662,1.310592806|O,-0.2093114969,-1.6729798025,2.1353743102|O,-0.573 9820843,1.839182599,2.3366844969|O,1.6750217362,-0.5201267659,1.642153 632|C,2.3141595956,-1.05410351,2.8325708098|H,1.7116039465,-0.81975657 12,3.7157308093|H,2.4368258561,-2.1356836657,2.7215282222|H,3.27587961 61,-0.5291881938,2.8394309348|C,-0.2874623055,2.5583607211,3.567377725 2|H,-0.9499184797,2.0647381042,4.2869987883|H,0.7682951612,2.442612431 5,3.8322117765|H,-0.5406580499,3.6142173999,3.4325556059|H,-2.27452524 43,-1.0686875352,-0.1306791215|H,-2.4434136328,1.8271903993,-0.2924281 907||Version=EM64W-G09RevD.01|State=1-A|HF=-0.205819|RMSD=3.601e-009|R MSF=4.237e-006|Dipole=-0.0803519,-0.045337,-0.0867974|PG=C01 [X(C8H10O 4)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:36:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" -------------------------------------------- Extension PM6 optimisation of product jjr115 -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6054921426,-0.2414162289,-0.0823471251 C,0,-0.0923400923,-0.260168915,0.1328512228 C,0,-0.1842429621,1.3146884083,0.0546202738 C,0,-1.6825285612,1.0965208792,-0.1526760221 H,0,0.4867635762,-0.6903159078,-0.7136531872 H,0,0.3449260971,1.7254012785,-0.8345755303 C,0,0.2275836118,2.1236719341,1.2571740514 C,0,0.3697772948,-0.9010824655,1.4137246219 O,0,1.1084784298,2.9477068662,1.310592806 O,0,-0.2093114969,-1.6729798025,2.1353743102 O,0,-0.5739820843,1.839182599,2.3366844969 O,0,1.6750217362,-0.5201267659,1.642153632 C,0,2.3141595956,-1.05410351,2.8325708098 H,0,1.7116039465,-0.8197565712,3.7157308093 H,0,2.4368258561,-2.1356836657,2.7215282222 H,0,3.2758796161,-0.5291881938,2.8394309348 C,0,-0.2874623055,2.5583607211,3.5673777252 H,0,-0.9499184797,2.0647381042,4.2869987883 H,0,0.7682951612,2.4426124315,3.8322117765 H,0,-0.5406580499,3.6142173999,3.4325556059 H,0,-2.2745252443,-1.0686875352,-0.1306791215 H,0,-2.4434136328,1.8271903993,-0.2924281907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.065 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5795 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1122 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.505 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5282 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1133 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0641 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.2074 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.205 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3788 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4528 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.3839 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 128.2234 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 137.3884 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 85.5949 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.3966 calculate D2E/DX2 analytically ! ! A6 A(1,2,8) 115.4059 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 112.2239 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 118.9888 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 108.8561 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 85.4932 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 112.3181 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 118.6798 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 114.2264 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 116.9292 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 108.028 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.5276 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 137.0957 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 128.3763 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 126.9527 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 110.8766 calculate D2E/DX2 analytically ! ! A21 A(9,7,11) 122.1432 calculate D2E/DX2 analytically ! ! A22 A(2,8,10) 129.4164 calculate D2E/DX2 analytically ! ! A23 A(2,8,12) 108.3021 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 122.1905 calculate D2E/DX2 analytically ! ! A25 A(7,11,17) 116.5865 calculate D2E/DX2 analytically ! ! A26 A(8,12,13) 116.7866 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 109.8932 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 109.2372 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 102.4267 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 110.8091 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 112.0609 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 112.074 calculate D2E/DX2 analytically ! ! A33 A(11,17,18) 102.3544 calculate D2E/DX2 analytically ! ! A34 A(11,17,19) 110.0331 calculate D2E/DX2 analytically ! ! A35 A(11,17,20) 109.1131 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 112.125 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 112.0736 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 110.7971 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.1701 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -112.2628 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,8) 120.271 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -179.1721 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,5) 68.395 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,8) -59.0712 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1758 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) -179.9618 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) 179.0609 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,22) -0.7251 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.1494 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -114.5171 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) 118.1908 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 114.4357 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,6) 0.068 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,7) -127.2242 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -116.8449 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 128.7874 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) 1.4953 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,10) 19.9421 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,12) -163.5257 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,10) 119.4941 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,12) -63.9736 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,10) -110.2546 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,12) 66.2777 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,1) 0.1701 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,22) 179.9843 calculate D2E/DX2 analytically ! ! D28 D(6,3,4,1) 112.6431 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,22) -67.5428 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,1) -119.824 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,22) 59.9901 calculate D2E/DX2 analytically ! ! D32 D(2,3,7,9) 119.6976 calculate D2E/DX2 analytically ! ! D33 D(2,3,7,11) -62.1937 calculate D2E/DX2 analytically ! ! D34 D(4,3,7,9) -140.0833 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,11) 38.0254 calculate D2E/DX2 analytically ! ! D36 D(6,3,7,9) -9.5917 calculate D2E/DX2 analytically ! ! D37 D(6,3,7,11) 168.517 calculate D2E/DX2 analytically ! ! D38 D(3,7,11,17) -179.7527 calculate D2E/DX2 analytically ! ! D39 D(9,7,11,17) -1.5376 calculate D2E/DX2 analytically ! ! D40 D(2,8,12,13) -179.1838 calculate D2E/DX2 analytically ! ! D41 D(10,8,12,13) -2.3491 calculate D2E/DX2 analytically ! ! D42 D(7,11,17,18) -172.5016 calculate D2E/DX2 analytically ! ! D43 D(7,11,17,19) -53.1445 calculate D2E/DX2 analytically ! ! D44 D(7,11,17,20) 68.6134 calculate D2E/DX2 analytically ! ! D45 D(8,12,13,14) -54.9832 calculate D2E/DX2 analytically ! ! D46 D(8,12,13,15) 66.7806 calculate D2E/DX2 analytically ! ! D47 D(8,12,13,16) -174.2414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605492 -0.241416 -0.082347 2 6 0 -0.092340 -0.260169 0.132851 3 6 0 -0.184243 1.314688 0.054620 4 6 0 -1.682529 1.096521 -0.152676 5 1 0 0.486764 -0.690316 -0.713653 6 1 0 0.344926 1.725401 -0.834576 7 6 0 0.227584 2.123672 1.257174 8 6 0 0.369777 -0.901082 1.413725 9 8 0 1.108478 2.947707 1.310593 10 8 0 -0.209311 -1.672980 2.135374 11 8 0 -0.573982 1.839183 2.336684 12 8 0 1.675022 -0.520127 1.642154 13 6 0 2.314160 -1.054104 2.832571 14 1 0 1.711604 -0.819757 3.715731 15 1 0 2.436826 -2.135684 2.721528 16 1 0 3.275880 -0.529188 2.839431 17 6 0 -0.287462 2.558361 3.567378 18 1 0 -0.949918 2.064738 4.286999 19 1 0 0.768295 2.442612 3.832212 20 1 0 -0.540658 3.614217 3.432556 21 1 0 -2.274525 -1.068688 -0.130679 22 1 0 -2.443414 1.827190 -0.292428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111912 1.579475 0.000000 4 C 1.341997 2.109700 1.528211 0.000000 5 H 2.231052 1.112186 2.249564 2.865887 0.000000 6 H 2.870253 2.251578 1.113272 2.229585 2.422897 7 C 3.278433 2.655024 1.506715 2.586744 3.445267 8 C 2.564192 1.504978 2.657770 3.264351 2.140992 9 O 4.413210 3.622086 2.432148 3.654828 4.209431 10 O 2.986132 2.453531 3.640924 3.882741 3.093074 11 O 3.353300 3.081580 2.373775 2.824418 4.102207 12 O 3.716632 2.338619 3.056742 4.136195 2.644002 13 C 4.951856 3.702710 4.423822 5.432348 4.005923 14 H 5.075727 4.050232 4.642609 5.491523 4.597437 15 H 5.271651 4.076210 5.087973 5.973046 4.206222 16 H 5.696261 4.329301 4.809106 6.015101 4.519905 17 C 4.785023 4.447264 3.727847 4.233437 5.429600 18 H 4.983905 4.837104 4.365989 4.602703 5.887351 19 H 5.306849 4.661651 4.055828 4.868042 5.528055 20 H 5.324878 5.108807 4.101867 4.527312 6.064293 21 H 1.065044 2.342025 3.175547 2.244788 2.847409 22 H 2.241736 3.172614 2.342425 1.064122 3.886027 6 7 8 9 10 6 H 0.000000 7 C 2.132558 0.000000 8 C 3.457440 3.032139 0.000000 9 O 2.584336 1.207420 3.920395 0.000000 10 O 4.547172 3.921311 1.204968 4.875201 0.000000 11 O 3.303669 1.374331 3.041643 2.261054 3.536778 12 O 3.598019 3.038578 1.378757 3.529416 2.263415 13 C 5.005146 4.115086 2.411879 4.447985 2.690167 14 H 5.389891 4.112249 2.665773 4.510236 2.629721 15 H 5.650654 5.016692 2.739942 5.440230 2.749493 16 H 5.212675 4.339736 3.258278 4.373074 3.735038 17 C 4.524481 2.406505 4.127703 2.682036 4.467772 18 H 5.293609 3.251126 4.335135 3.725000 4.375902 19 H 4.740521 2.650455 4.145864 2.594110 4.557749 20 H 4.749768 2.746672 5.029165 2.768865 5.454074 21 H 3.894089 4.286939 3.066857 5.445494 3.124944 22 H 2.842380 3.102160 4.274163 4.054771 4.810055 11 12 13 14 15 11 O 0.000000 12 O 3.332676 0.000000 13 C 4.118054 1.452832 0.000000 14 H 3.767709 2.095433 1.094515 0.000000 15 H 5.001263 2.086964 1.094163 1.801680 0.000000 16 H 4.547897 1.999075 1.095668 1.816395 1.816243 17 C 1.453931 4.127338 4.512015 3.928098 5.492837 18 H 1.998982 4.535090 4.743073 3.966152 5.618210 19 H 2.098199 3.794250 3.951709 3.398007 4.997840 20 H 2.086335 5.020715 5.504833 4.981265 6.514010 21 H 4.175576 4.363803 5.462334 5.544913 5.609848 22 H 3.226012 5.119962 6.379810 6.351050 6.971732 16 17 18 19 20 16 H 0.000000 17 C 4.770773 0.000000 18 H 5.165392 1.095612 0.000000 19 H 4.013128 1.094604 1.817107 0.000000 20 H 5.664412 1.094129 1.816164 1.801594 0.000000 21 H 6.318197 5.547930 5.575735 6.106758 6.134536 22 H 6.933353 4.481165 4.822666 5.263694 4.548566 21 22 21 H 0.000000 22 H 2.905305 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -0.121818 2.442509 -0.477738 2 6 0 0.519299 1.448151 0.489998 3 6 0 -0.959771 1.005611 0.823543 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 1.024943 1.917174 1.362521 6 1 0 -1.244307 1.239527 1.874113 7 6 0 -1.372490 -0.414206 0.533761 8 6 0 1.455634 0.450023 -0.136084 9 8 0 -1.768329 -1.231767 1.329227 10 8 0 2.026608 0.496966 -1.196146 11 8 0 -1.284419 -0.685126 -0.810721 12 8 0 1.653177 -0.579347 0.759652 13 6 0 2.549762 -1.644801 0.345328 14 1 0 2.217897 -2.059806 -0.611542 15 1 0 3.566909 -1.249490 0.265730 16 1 0 2.451549 -2.367061 1.163364 17 6 0 -1.660976 -2.025242 -1.230498 18 1 0 -1.376177 -2.028201 -2.288442 19 1 0 -1.104911 -2.769581 -0.651785 20 1 0 -2.739009 -2.153598 -1.094534 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003308 0.9197874 0.6633833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.230202118406 4.615672332933 -0.902794006778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.981333176220 2.736607927690 0.925961390731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.813704399578 1.900330311247 1.556270438020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.604961973006 3.909630169089 -0.361173797596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.936862388369 3.622934344818 2.574792440632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.351399472849 2.342365780530 3.541559853393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.593629305663 -0.782735264957 1.008661299183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 2.750749759367 0.850420695195 -0.257161308865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.341658100393 -2.327701873849 2.511875774084 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 3.829734833977 0.939128776113 -2.260388988136 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 -2.427199873006 -1.294700907512 -1.532040287006 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 3.124052180734 -1.094807274609 1.435535061010 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 4.818352522919 -3.108223267645 0.652575618132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 4.191217269462 -3.892468497164 -1.155646085678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 6.740480446507 -2.361194085624 0.502156680668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.632755522996 -4.473096862130 2.198439872058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 -3.138788934726 -3.827151840551 -2.325303470686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -2.600597157815 -3.832743948000 -4.324529066208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -2.087978842066 -5.233750516373 -1.231694639312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -5.175977794707 -4.069709827552 -2.068370261959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 0.682167490278 5.933675188671 -2.119830242639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -4.461854543432 4.421332283665 -0.938948003417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2702254401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\Extension PM6 optimisation of product jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205818964764 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.88D-01 Max=2.30D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-02 Max=2.37D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.03D-03 Max=4.37D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-04 Max=7.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.27D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-06 Max=9.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.15D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.23D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.45D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.22 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18566 -1.15207 -1.12502 -1.12328 Alpha occ. eigenvalues -- -0.97935 -0.97020 -0.88998 -0.88666 -0.78058 Alpha occ. eigenvalues -- -0.77201 -0.69828 -0.66860 -0.65611 -0.62979 Alpha occ. eigenvalues -- -0.61826 -0.60722 -0.60099 -0.58569 -0.54785 Alpha occ. eigenvalues -- -0.54477 -0.52883 -0.51790 -0.51266 -0.49783 Alpha occ. eigenvalues -- -0.48043 -0.47136 -0.45760 -0.42200 -0.42017 Alpha occ. eigenvalues -- -0.41715 -0.40627 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02272 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09323 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12572 0.13208 0.16279 0.16846 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18876 0.18914 0.19140 Alpha virt. eigenvalues -- 0.19187 0.20459 0.20573 0.20755 0.21028 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18566 -1.15207 -1.12502 -1.12328 1 1 C 1S 0.10111 0.01861 0.37761 -0.06801 -0.10118 2 1PX 0.00227 -0.01003 -0.08491 0.00571 0.01993 3 1PY -0.04579 -0.01087 -0.12266 0.01586 0.02895 4 1PZ 0.02646 0.00955 0.11261 -0.01122 -0.03250 5 2 C 1S 0.17060 0.02598 0.38796 -0.01235 -0.11762 6 1PX 0.02695 -0.03080 -0.15141 0.03163 0.03097 7 1PY -0.04131 -0.00546 0.03323 -0.04956 -0.00592 8 1PZ -0.06011 0.00872 -0.03792 0.03286 0.00065 9 3 C 1S 0.10017 0.12533 0.39618 -0.02853 -0.11050 10 1PX 0.02450 -0.02711 0.07304 0.00630 -0.02048 11 1PY 0.00355 -0.08141 0.09734 -0.02006 -0.03492 12 1PZ -0.02986 -0.00210 -0.11113 0.00666 -0.01825 13 4 C 1S 0.08013 0.03512 0.38724 -0.05292 -0.09420 14 1PX 0.04324 0.00855 0.16853 -0.02462 -0.04579 15 1PY -0.01707 -0.02050 -0.05417 -0.00011 0.00231 16 1PZ 0.01086 0.01266 0.05574 -0.00287 -0.01773 17 5 H 1S 0.05508 0.00815 0.13042 0.00531 -0.04629 18 6 H 1S 0.03071 0.05434 0.12451 -0.01218 -0.05790 19 7 C 1S 0.09371 0.49650 0.07064 0.00046 0.04349 20 1PX 0.00390 -0.09444 0.07429 0.01638 0.04072 21 1PY -0.00298 -0.21365 0.15937 0.00222 -0.01163 22 1PZ -0.00099 0.12740 -0.12260 -0.05969 -0.33423 23 8 C 1S 0.49674 -0.06292 0.00742 0.08282 -0.03752 24 1PX 0.13798 -0.04012 -0.13249 -0.01478 0.02838 25 1PY -0.02686 0.00532 0.06673 -0.21214 0.01633 26 1PZ -0.21139 0.05044 0.12095 0.28217 -0.07554 27 9 O 1S 0.06318 0.63589 -0.22151 -0.06488 -0.28571 28 1PX 0.01522 0.10646 -0.01522 -0.00536 -0.03127 29 1PY 0.02878 0.21603 -0.03065 -0.02009 -0.09109 30 1PZ -0.02940 -0.23019 0.03760 0.00441 -0.00342 31 10 O 1S 0.62641 -0.11655 -0.21213 -0.30815 0.08518 32 1PX -0.15069 0.02294 0.01423 0.05994 -0.00897 33 1PY -0.02206 0.00396 0.02183 -0.05159 0.00273 34 1PZ 0.29210 -0.04868 -0.06184 -0.04419 0.01121 35 11 O 1S 0.06223 0.25289 0.15626 0.12170 0.73862 36 1PX -0.00109 -0.03884 0.00751 -0.00600 -0.05412 37 1PY 0.00119 -0.05613 0.04128 -0.02086 -0.12430 38 1PZ 0.03393 0.14709 0.05676 0.01674 0.10477 39 12 O 1S 0.23053 -0.02133 -0.03014 0.75825 -0.13425 40 1PX 0.03102 -0.01194 -0.04120 0.07098 -0.00346 41 1PY 0.06423 -0.00307 0.03532 0.01415 -0.01686 42 1PZ -0.13778 0.01815 0.02282 -0.15593 0.02526 43 13 C 1S 0.08845 -0.01423 -0.04887 0.25148 -0.03181 44 1PX -0.03236 0.00342 0.00998 -0.10425 0.01605 45 1PY 0.06136 -0.00878 -0.01758 0.13593 -0.02191 46 1PZ -0.01356 0.00199 0.00026 0.03277 -0.00576 47 14 H 1S 0.04443 -0.00640 -0.02072 0.09189 -0.00995 48 15 H 1S 0.04079 -0.00689 -0.02067 0.09119 -0.01128 49 16 H 1S 0.01996 -0.00316 -0.01625 0.08654 -0.01038 50 17 C 1S 0.01391 0.09905 0.00256 0.04269 0.25840 51 1PX 0.00284 0.00993 0.00530 0.00775 0.04102 52 1PY 0.00999 0.05316 0.01914 0.02496 0.15473 53 1PZ 0.00933 0.05474 0.00715 0.01063 0.06640 54 18 H 1S 0.00320 0.02329 -0.00039 0.01519 0.09005 55 19 H 1S 0.00748 0.04916 -0.00146 0.01649 0.09399 56 20 H 1S 0.00589 0.04433 -0.00086 0.01500 0.09378 57 21 H 1S 0.02943 0.00173 0.09335 -0.02265 -0.02594 58 22 H 1S 0.01795 0.01075 0.09908 -0.01401 -0.02245 6 7 8 9 10 O O O O O Eigenvalues -- -0.97935 -0.97020 -0.88998 -0.88666 -0.78058 1 1 C 1S 0.08156 0.25611 -0.31620 -0.12697 0.14175 2 1PX -0.11449 -0.03790 -0.01630 0.21017 -0.09164 3 1PY 0.01426 -0.00477 -0.02360 -0.05335 0.06314 4 1PZ -0.00572 0.02358 0.02459 0.05176 -0.13624 5 2 C 1S -0.25505 0.07254 -0.08822 0.37733 -0.17271 6 1PX -0.16714 -0.01225 -0.09256 0.11770 0.13079 7 1PY 0.11312 0.10959 -0.10327 -0.05816 -0.10336 8 1PZ 0.00319 -0.04551 0.11150 0.02251 -0.16396 9 3 C 1S 0.11496 -0.18598 0.41832 0.02541 -0.18963 10 1PX -0.09870 0.06063 -0.08371 0.13696 -0.11237 11 1PY 0.02133 0.18808 -0.10590 -0.07366 -0.15061 12 1PZ -0.03973 -0.00064 0.07883 0.06544 -0.14424 13 4 C 1S 0.21044 0.14137 -0.03939 -0.34712 0.17905 14 1PX 0.01578 0.09513 -0.10969 0.00644 -0.04386 15 1PY -0.00780 0.08834 -0.13221 -0.05301 0.07817 16 1PZ 0.00920 -0.04011 0.12142 0.04473 -0.15149 17 5 H 1S -0.12355 0.03298 -0.03595 0.19044 -0.14338 18 6 H 1S 0.04428 -0.06822 0.22096 0.01838 -0.16512 19 7 C 1S 0.08262 -0.31456 0.16030 0.02023 0.23100 20 1PX -0.00484 -0.07525 0.05294 0.03989 0.00304 21 1PY 0.06164 -0.17583 0.23503 0.01060 0.00673 22 1PZ -0.02885 0.12791 0.11090 0.01150 -0.10159 23 8 C 1S -0.32998 -0.04325 -0.04502 0.14984 0.23576 24 1PX 0.11459 0.00787 0.02616 -0.12843 -0.02874 25 1PY -0.04255 0.03085 -0.05924 0.19553 -0.03561 26 1PZ -0.20931 -0.02062 -0.02135 0.04479 0.05761 27 9 O 1S -0.04222 0.18577 -0.18706 -0.02579 -0.19571 28 1PX -0.00201 -0.02641 0.02311 0.01770 0.03544 29 1PY 0.02261 -0.07020 0.08923 0.00533 0.06493 30 1PZ -0.00703 0.02795 0.01962 0.00310 -0.13595 31 10 O 1S 0.17163 -0.00442 0.06839 -0.14306 -0.23070 32 1PX 0.04408 0.00627 0.01342 -0.04678 -0.07133 33 1PY -0.02736 0.00896 -0.02540 0.05520 -0.03007 34 1PZ -0.06683 -0.01175 -0.01257 0.03752 0.13968 35 11 O 1S 0.00899 -0.07472 -0.23045 -0.00992 -0.23887 36 1PX 0.00436 -0.05982 -0.02580 0.01483 -0.01369 37 1PY 0.07320 -0.29244 -0.09211 -0.00779 0.07184 38 1PZ 0.05963 -0.26684 -0.06178 0.00448 0.25079 39 12 O 1S -0.03364 -0.00054 0.01080 -0.27466 -0.19358 40 1PX 0.19958 0.05052 -0.01711 0.06286 -0.04363 41 1PY -0.35348 -0.07405 0.00726 -0.08577 0.16553 42 1PZ 0.03728 0.01022 -0.00008 -0.00206 -0.14931 43 13 C 1S 0.48215 0.11912 -0.04795 0.43603 0.11763 44 1PX -0.02276 -0.00434 -0.00663 0.07960 0.09251 45 1PY 0.00506 0.00036 0.00524 -0.10355 -0.07532 46 1PZ 0.03481 0.00901 -0.00244 -0.02205 -0.09687 47 14 H 1S 0.20113 0.05044 -0.01911 0.21522 0.10373 48 15 H 1S 0.20289 0.05065 -0.02373 0.21822 0.09272 49 16 H 1S 0.22545 0.05642 -0.02410 0.22289 0.03920 50 17 C 1S -0.10747 0.49512 0.41615 0.01601 0.14515 51 1PX -0.00456 0.00990 -0.02611 0.00368 -0.06076 52 1PY -0.00754 0.01841 -0.09741 -0.00679 -0.17835 53 1PZ 0.00455 -0.02756 -0.05061 -0.00098 0.01854 54 18 H 1S -0.05010 0.23418 0.21213 0.00847 0.05144 55 19 H 1S -0.04423 0.20942 0.20097 0.01141 0.12541 56 20 H 1S -0.04456 0.21234 0.20495 0.00556 0.11608 57 21 H 1S 0.01918 0.10170 -0.16679 -0.04563 0.11460 58 22 H 1S 0.08812 0.04009 -0.00275 -0.17996 0.14559 11 12 13 14 15 O O O O O Eigenvalues -- -0.77201 -0.69828 -0.66860 -0.65611 -0.62979 1 1 C 1S -0.27327 0.31090 0.00937 0.04813 0.00635 2 1PX -0.19800 0.11978 0.05148 0.02722 0.10264 3 1PY -0.04836 0.17603 0.07692 0.20257 -0.04280 4 1PZ 0.03203 -0.16392 -0.14410 -0.00638 0.06732 5 2 C 1S -0.10716 -0.18400 0.02538 0.07244 -0.04919 6 1PX 0.02327 -0.08087 0.27920 0.18281 -0.00496 7 1PY -0.16178 0.02914 -0.09054 0.20270 0.14504 8 1PZ 0.05773 -0.08738 -0.10064 0.32392 -0.08818 9 3 C 1S 0.10486 0.14011 -0.02724 -0.02312 0.06201 10 1PX -0.08453 -0.06162 -0.17996 -0.08330 -0.14974 11 1PY 0.15962 -0.17527 -0.17726 0.05801 0.13502 12 1PZ 0.00536 0.17443 0.03304 0.23911 0.00564 13 4 C 1S 0.29691 -0.21895 0.13565 0.06295 -0.07087 14 1PX -0.18598 0.18802 -0.25382 -0.14832 0.05977 15 1PY -0.03421 0.04196 0.05337 0.15385 -0.11711 16 1PZ 0.05011 -0.02629 -0.12005 -0.00128 0.14116 17 5 H 1S -0.05713 -0.13869 0.02120 0.30807 -0.03203 18 6 H 1S 0.08427 0.15101 0.01799 0.15573 0.07397 19 7 C 1S -0.22027 0.02389 0.05888 0.05344 -0.04068 20 1PX -0.04270 0.04799 -0.04084 -0.11696 -0.26542 21 1PY 0.00893 0.18842 0.17278 -0.06422 0.04973 22 1PZ 0.07582 0.21497 0.16004 0.01564 -0.10666 23 8 C 1S 0.20541 0.04150 0.07925 -0.08317 0.08226 24 1PX 0.01390 0.05633 -0.10165 0.25678 0.18038 25 1PY -0.08408 -0.16842 0.33851 -0.00609 0.07047 26 1PZ 0.07140 -0.01283 -0.02392 0.18646 -0.11348 27 9 O 1S 0.20427 -0.02963 -0.06044 -0.18217 0.05276 28 1PX -0.06180 0.03958 -0.00858 -0.01183 -0.26413 29 1PY -0.06742 0.14731 0.17985 0.12100 -0.01197 30 1PZ 0.12714 0.13314 0.07329 -0.14186 -0.03350 31 10 O 1S -0.16749 -0.10002 -0.05440 0.13311 -0.30762 32 1PX -0.03352 -0.01482 -0.10545 0.29174 -0.07709 33 1PY -0.06568 -0.10784 0.25346 0.00549 0.03854 34 1PZ 0.13192 0.07582 0.04026 -0.01025 0.34735 35 11 O 1S 0.19247 0.14698 0.08880 -0.04412 -0.01896 36 1PX -0.00093 0.03625 -0.03814 -0.14027 -0.29192 37 1PY -0.04497 -0.05974 -0.00453 -0.10346 0.11274 38 1PZ -0.23624 -0.28421 -0.22719 0.05800 0.04886 39 12 O 1S -0.21641 -0.09753 0.13440 -0.04341 -0.06509 40 1PX -0.04092 -0.02810 0.06553 0.12708 0.32029 41 1PY 0.20033 0.11910 -0.19484 0.25949 -0.11242 42 1PZ -0.16081 -0.17201 0.27342 0.02152 -0.07690 43 13 C 1S 0.12078 0.01442 -0.01284 0.02504 -0.06150 44 1PX 0.11232 0.04796 -0.07835 0.18583 -0.03658 45 1PY -0.08003 -0.00965 0.01140 0.03098 0.23937 46 1PZ -0.11298 -0.11518 0.22682 -0.04897 0.06973 47 14 H 1S 0.11090 0.06142 -0.11994 -0.00314 -0.12765 48 15 H 1S 0.10515 0.03675 -0.06007 0.13242 -0.00477 49 16 H 1S 0.03462 -0.04383 0.09852 -0.03300 -0.10101 50 17 C 1S -0.10930 -0.03602 -0.01111 -0.03157 0.00767 51 1PX 0.04657 0.07170 0.01579 -0.04778 -0.23179 52 1PY 0.14862 0.15733 0.12368 0.06790 0.01182 53 1PZ -0.02728 -0.09345 -0.10524 0.07763 0.02077 54 18 H 1S -0.03095 0.04742 0.05981 -0.07294 -0.04814 55 19 H 1S -0.10318 -0.09169 -0.08950 -0.03751 -0.07169 56 20 H 1S -0.08960 -0.07949 -0.03279 0.01274 0.15240 57 21 H 1S -0.21027 0.31634 0.10660 0.11927 -0.01126 58 22 H 1S 0.22761 -0.20299 0.24698 0.14513 -0.11790 16 17 18 19 20 O O O O O Eigenvalues -- -0.61826 -0.60722 -0.60099 -0.58569 -0.54785 1 1 C 1S 0.04533 0.01013 -0.04276 0.04698 0.00637 2 1PX 0.06468 0.01515 -0.15455 -0.01595 0.34553 3 1PY 0.04428 0.08292 -0.22914 0.06112 -0.07413 4 1PZ -0.08820 -0.03798 0.11945 -0.10650 -0.00716 5 2 C 1S -0.00311 -0.02903 -0.01300 -0.16602 0.03439 6 1PX 0.04911 0.02489 -0.07910 -0.05421 0.06642 7 1PY -0.02905 0.04188 -0.02872 -0.19208 0.09212 8 1PZ -0.00213 0.08113 -0.12897 -0.14127 -0.27641 9 3 C 1S 0.02283 0.05227 -0.09080 0.15562 0.03488 10 1PX -0.04901 0.01160 0.06599 -0.05487 -0.23126 11 1PY -0.09866 -0.02962 -0.07925 0.13925 0.07188 12 1PZ -0.11495 0.06709 -0.25992 0.14977 -0.18415 13 4 C 1S -0.03598 0.01283 -0.00102 -0.04726 -0.00011 14 1PX -0.00957 -0.05968 0.22990 0.11223 -0.21009 15 1PY -0.06970 0.04031 -0.08165 -0.04166 -0.25052 16 1PZ -0.02740 -0.00963 -0.02661 0.08982 0.14511 17 5 H 1S 0.00717 0.04991 -0.11037 -0.22769 -0.08762 18 6 H 1S -0.06166 0.06351 -0.23447 0.19796 -0.05291 19 7 C 1S -0.05450 -0.03499 0.09192 -0.09396 -0.00945 20 1PX -0.05961 0.29273 0.01146 -0.00707 -0.14269 21 1PY 0.23022 -0.01352 0.01785 -0.09333 0.05718 22 1PZ -0.13092 -0.04709 0.13245 -0.07400 -0.01769 23 8 C 1S -0.05870 0.01965 -0.02168 0.07464 -0.03887 24 1PX 0.02038 0.19217 0.14620 -0.03680 -0.07733 25 1PY 0.02069 0.08093 0.08740 0.11465 0.05151 26 1PZ 0.15324 -0.01877 0.11684 0.05207 0.06731 27 9 O 1S 0.31834 0.16428 -0.14112 0.03731 0.00869 28 1PX -0.23992 0.18358 0.10550 -0.04021 -0.20852 29 1PY -0.16121 -0.22293 0.20478 -0.17801 0.02975 30 1PZ 0.26288 0.17420 -0.07252 -0.03486 -0.03671 31 10 O 1S 0.19571 -0.14630 0.05010 0.01887 0.10802 32 1PX 0.18050 0.05880 0.19673 -0.03849 0.06885 33 1PY 0.04542 0.06156 0.09233 0.16482 0.06769 34 1PZ -0.17159 0.23551 0.02814 0.01249 -0.21495 35 11 O 1S 0.10274 0.04614 0.00529 -0.08368 -0.05315 36 1PX -0.05618 0.41727 0.01225 -0.05558 0.06268 37 1PY 0.43146 0.06854 -0.07012 -0.22534 -0.17856 38 1PZ -0.00925 0.11043 -0.16333 0.14762 0.00769 39 12 O 1S 0.04295 -0.05053 0.01098 0.11422 0.01025 40 1PX -0.04047 0.30510 0.23835 -0.09130 0.04265 41 1PY 0.21878 -0.01244 0.22344 0.20118 0.02746 42 1PZ 0.11278 0.02251 0.14527 0.30739 -0.09882 43 13 C 1S 0.04136 -0.03554 0.00910 0.04050 0.00436 44 1PX 0.17835 0.07212 0.29237 0.22045 0.04222 45 1PY -0.07216 0.21613 0.14054 -0.17321 0.13903 46 1PZ -0.00629 0.10094 0.10726 0.23034 -0.23996 47 14 H 1S 0.00886 -0.14495 -0.15166 -0.11299 0.10345 48 15 H 1S 0.11502 0.07105 0.21438 0.10882 0.07592 49 16 H 1S 0.04040 -0.06803 -0.02077 0.20564 -0.19509 50 17 C 1S 0.07528 0.03547 -0.01075 -0.02537 -0.00823 51 1PX -0.19340 0.27754 0.06273 0.00636 0.32564 52 1PY -0.18568 -0.24607 0.12917 0.02399 -0.01549 53 1PZ -0.18507 0.00013 -0.12029 0.29320 0.14322 54 18 H 1S 0.12667 0.06741 0.08216 -0.20746 -0.04348 55 19 H 1S -0.00376 0.22300 -0.08808 0.08031 0.16955 56 20 H 1S 0.16646 -0.14121 -0.06771 0.00295 -0.21713 57 21 H 1S 0.09786 0.06131 -0.21864 0.09230 0.08609 58 22 H 1S -0.01853 0.05161 -0.15301 -0.12257 0.06489 21 22 23 24 25 O O O O O Eigenvalues -- -0.54477 -0.52883 -0.51790 -0.51266 -0.49783 1 1 C 1S -0.01277 0.00459 0.00195 -0.00355 0.02037 2 1PX 0.03646 -0.12928 0.32193 -0.20759 -0.00007 3 1PY 0.02007 -0.05704 0.00119 0.01194 -0.12739 4 1PZ -0.13498 -0.01972 0.02288 -0.04474 0.23726 5 2 C 1S 0.07979 -0.02362 -0.02966 -0.06287 -0.03718 6 1PX -0.08861 0.07227 -0.06480 0.07004 0.12534 7 1PY -0.20413 -0.04411 0.12334 -0.21475 0.29282 8 1PZ -0.02975 -0.01057 -0.16511 -0.07212 -0.12680 9 3 C 1S 0.04768 0.01894 0.04712 0.01964 -0.11539 10 1PX 0.19324 -0.02267 -0.07948 -0.00601 -0.22229 11 1PY -0.14361 -0.15988 0.16762 0.14451 0.02515 12 1PZ -0.00064 -0.09107 -0.10056 0.28745 0.12393 13 4 C 1S 0.00250 0.00981 0.00519 -0.00061 0.01915 14 1PX -0.14393 0.13306 -0.21614 0.16768 0.04494 15 1PY 0.04031 -0.01604 -0.18240 0.11946 0.06931 16 1PZ -0.14487 -0.07332 0.18640 -0.01474 0.06204 17 5 H 1S -0.06425 -0.01014 -0.09435 -0.12003 0.03966 18 6 H 1S -0.03086 -0.07251 -0.00632 0.23208 0.07389 19 7 C 1S -0.02215 0.00614 0.00004 -0.03802 -0.03029 20 1PX 0.16731 0.10318 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35 O O O V V Eigenvalues -- -0.41715 -0.40627 -0.38862 0.00940 0.01063 1 1 C 1S 0.02215 0.01737 0.00898 -0.02595 0.00447 2 1PX -0.03762 0.01155 -0.02295 0.01683 0.00600 3 1PY -0.19963 -0.06301 0.39562 -0.37243 0.22185 4 1PZ -0.14370 0.05882 0.43211 -0.42453 0.25285 5 2 C 1S 0.03757 -0.05267 0.01531 -0.00453 -0.12677 6 1PX 0.18834 -0.09800 0.02471 0.15426 0.13908 7 1PY 0.00735 0.22463 -0.10577 -0.00128 0.11930 8 1PZ -0.07127 0.08405 -0.11576 -0.07661 -0.04062 9 3 C 1S 0.03599 0.05165 0.02381 -0.00289 0.08641 10 1PX -0.16537 0.01198 -0.00657 0.12531 0.19381 11 1PY -0.11226 -0.23458 -0.14799 0.04292 -0.05832 12 1PZ 0.05979 -0.01770 -0.09550 0.01928 0.00463 13 4 C 1S 0.00949 -0.02502 -0.00350 0.05309 0.05600 14 1PX 0.06071 -0.02232 -0.02102 -0.00470 0.02260 15 1PY -0.13945 0.02782 0.41019 0.33215 -0.30892 16 1PZ -0.19523 -0.11995 0.41364 0.45866 -0.18688 17 5 H 1S 0.05751 0.07058 -0.11491 0.03940 -0.09533 18 6 H 1S 0.08707 -0.03501 -0.10811 -0.04691 0.04095 19 7 C 1S -0.00041 0.05181 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0.01171 0.01291 -0.01411 -0.01609 0.03675 41 42 43 44 45 V V V V V Eigenvalues -- 0.10248 0.11060 0.12106 0.12572 0.13208 1 1 C 1S 0.05821 -0.09135 -0.03956 0.00731 0.08095 2 1PX 0.05348 -0.00096 -0.30676 0.06333 0.32812 3 1PY -0.06271 0.13315 0.10191 -0.01792 -0.16868 4 1PZ 0.08808 -0.01007 -0.11118 0.03169 0.11417 5 2 C 1S -0.08272 0.17559 0.13637 -0.01657 -0.29979 6 1PX -0.06941 0.22872 -0.23511 0.02630 0.09639 7 1PY -0.02159 -0.10162 0.13285 -0.02306 0.00161 8 1PZ 0.20355 -0.23432 -0.08756 0.06728 0.32725 9 3 C 1S -0.29500 -0.00041 -0.16833 -0.04497 0.15455 10 1PX 0.12525 0.06096 -0.04348 0.00653 0.04546 11 1PY 0.20888 0.37685 -0.24439 0.18391 0.04532 12 1PZ 0.30242 -0.08457 0.21070 0.07167 -0.12903 13 4 C 1S 0.11818 -0.04999 0.06655 0.00383 -0.00882 14 1PX 0.00719 0.03148 -0.13036 0.02593 0.13666 15 1PY -0.25230 0.09517 -0.26301 0.00999 0.17886 16 1PZ 0.09784 -0.19861 0.24195 -0.05128 -0.12344 17 5 H 1S -0.09395 -0.02796 0.01303 -0.05646 -0.08728 18 6 H 1S -0.13467 0.03434 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0.24802 18 6 H 1S -0.06733 -0.01321 0.41371 0.49081 -0.32792 19 7 C 1S -0.06031 -0.16939 0.01142 -0.02917 -0.02431 20 1PX 0.04331 0.21603 0.00116 0.01936 0.00110 21 1PY 0.07331 0.46158 0.10579 0.08502 -0.00679 22 1PZ -0.14156 -0.42911 0.06242 0.01430 -0.07075 23 8 C 1S -0.16632 0.03483 -0.06802 0.04426 -0.03062 24 1PX -0.28318 0.08369 -0.13949 0.03814 -0.02929 25 1PY -0.08735 0.01518 0.07918 -0.00624 0.01139 26 1PZ 0.52196 -0.12987 0.26898 -0.07067 0.08495 27 9 O 1S 0.05962 0.23823 0.00749 0.01918 0.01710 28 1PX 0.04161 0.14882 0.00670 0.01268 0.01441 29 1PY 0.09148 0.29903 -0.02265 0.00681 0.03362 30 1PZ -0.06656 -0.30374 -0.03437 -0.04639 -0.00988 31 10 O 1S 0.21862 -0.05473 0.10418 -0.03090 0.03114 32 1PX -0.19876 0.04429 -0.09016 0.02902 -0.02974 33 1PY 0.00504 0.00220 -0.04137 0.00629 -0.01390 34 1PZ 0.37246 -0.09223 0.16506 -0.05404 0.04995 35 11 O 1S -0.01307 -0.02332 0.01811 0.01020 -0.01371 36 1PX -0.00937 -0.05255 -0.00972 -0.00975 0.00182 37 1PY -0.04274 -0.19151 -0.02823 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57 21 H 1S -0.00466 0.01672 -0.05185 0.20170 0.14883 58 22 H 1S -0.00735 -0.02067 0.00805 -0.21830 -0.15475 51 52 53 54 55 V V V V V Eigenvalues -- 0.18876 0.18914 0.19140 0.19187 0.20459 1 1 C 1S 0.06554 -0.01534 0.06857 -0.05598 -0.00316 2 1PX -0.05435 0.01392 -0.05547 0.03680 -0.00877 3 1PY -0.01215 0.00386 -0.01385 0.00511 0.00035 4 1PZ -0.00124 -0.00122 0.00565 0.00583 -0.00040 5 2 C 1S 0.02812 -0.00618 0.04198 -0.00757 0.02133 6 1PX 0.03737 -0.01027 0.04198 -0.02227 0.00974 7 1PY 0.01172 -0.00242 -0.01053 -0.00943 -0.00134 8 1PZ 0.04997 -0.01292 0.06368 -0.03307 0.01387 9 3 C 1S -0.01568 0.00909 -0.02268 0.02160 0.00153 10 1PX 0.00665 -0.00843 0.00100 -0.01507 -0.00698 11 1PY 0.00494 0.00071 0.00356 0.00860 -0.00357 12 1PZ -0.05099 0.01197 -0.05490 0.08818 -0.01313 13 4 C 1S -0.06767 0.01394 -0.07045 0.06089 -0.02360 14 1PX -0.04489 0.01206 -0.04391 0.02943 0.02174 15 1PY -0.01673 0.00663 -0.01870 0.00821 -0.00416 16 1PZ 0.02229 -0.00717 0.02310 -0.01924 0.00704 17 5 H 1S 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0.01545 37 1PY 0.00687 0.02680 0.00282 -0.05491 0.05302 38 1PZ -0.00894 -0.00651 0.01241 -0.14298 0.02954 39 12 O 1S 0.00102 -0.00023 0.00692 -0.00021 0.01580 40 1PX 0.05351 -0.01682 -0.03993 -0.00836 -0.05023 41 1PY 0.03449 -0.01696 0.12375 0.00923 0.06711 42 1PZ 0.03636 -0.00616 -0.07373 -0.00836 0.01048 43 13 C 1S 0.00037 0.01307 -0.01281 0.01789 0.50161 44 1PX -0.45737 0.16558 -0.18563 0.01135 0.08609 45 1PY -0.27904 0.10368 -0.18661 -0.00835 -0.11704 46 1PZ -0.27829 0.05264 0.56998 0.07192 -0.00367 47 14 H 1S -0.48760 0.12962 0.36779 0.05254 -0.32641 48 15 H 1S 0.50360 -0.19489 0.27927 -0.01442 -0.34297 49 16 H 1S -0.01672 0.03518 -0.53829 -0.06720 -0.36650 50 17 C 1S 0.01106 -0.00010 -0.01784 0.00671 0.36505 51 1PX 0.17747 0.58791 0.04671 -0.14947 -0.03075 52 1PY -0.08521 -0.17490 0.01083 -0.27714 -0.08096 53 1PZ 0.07226 0.05661 -0.02833 0.54484 -0.06176 54 18 H 1S 0.01704 -0.09759 -0.02696 0.54030 -0.26974 55 19 H 1S -0.19136 -0.44964 0.00724 -0.39323 -0.22830 56 20 H 1S 0.14860 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0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.13417 47 14 H 1S 0.00000 0.85110 48 15 H 1S 0.00000 0.00000 0.85362 49 16 H 1S 0.00000 0.00000 0.00000 0.84016 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10533 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.13174 52 1PY 0.00000 0.83553 53 1PZ 0.00000 0.00000 1.10337 54 18 H 1S 0.00000 0.00000 0.00000 0.83992 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85011 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.85308 57 21 H 1S 0.00000 0.82697 58 22 H 1S 0.00000 0.00000 0.83090 Gross orbital populations: 1 1 1 C 1S 1.12511 2 1PX 0.98826 3 1PY 1.00690 4 1PZ 0.99944 5 2 C 1S 1.11401 6 1PX 0.98201 7 1PY 1.02667 8 1PZ 1.08596 9 3 C 1S 1.11608 10 1PX 0.99663 11 1PY 0.98613 12 1PZ 1.10897 13 4 C 1S 1.12336 14 1PX 1.04734 15 1PY 0.97597 16 1PZ 0.98501 17 5 H 1S 0.81545 18 6 H 1S 0.81395 19 7 C 1S 1.09733 20 1PX 0.68993 21 1PY 0.84085 22 1PZ 0.75390 23 8 C 1S 1.09717 24 1PX 0.74898 25 1PY 0.76846 26 1PZ 0.76494 27 9 O 1S 1.85115 28 1PX 1.49760 29 1PY 1.55891 30 1PZ 1.59202 31 10 O 1S 1.85022 32 1PX 1.53082 33 1PY 1.75101 34 1PZ 1.35500 35 11 O 1S 1.84897 36 1PX 1.78606 37 1PY 1.40163 38 1PZ 1.38439 39 12 O 1S 1.84951 40 1PX 1.64203 41 1PY 1.40172 42 1PZ 1.54515 43 13 C 1S 1.10477 44 1PX 1.00992 45 1PY 0.92430 46 1PZ 1.13417 47 14 H 1S 0.85110 48 15 H 1S 0.85362 49 16 H 1S 0.84016 50 17 C 1S 1.10533 51 1PX 1.13174 52 1PY 0.83553 53 1PZ 1.10337 54 18 H 1S 0.83992 55 19 H 1S 0.85011 56 20 H 1S 0.85308 57 21 H 1S 0.82697 58 22 H 1S 0.83090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119708 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131681 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813945 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.382023 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.379550 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.499681 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.487057 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.421049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438413 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.173156 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853621 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840161 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.175966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839918 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.850108 0.000000 0.000000 0.000000 20 H 0.000000 0.853076 0.000000 0.000000 21 H 0.000000 0.000000 0.826971 0.000000 22 H 0.000000 0.000000 0.000000 0.830898 Mulliken charges: 1 1 C -0.119708 2 C -0.208657 3 C -0.207810 4 C -0.131681 5 H 0.184554 6 H 0.186055 7 C 0.617977 8 C 0.620450 9 O -0.499681 10 O -0.487057 11 O -0.421049 12 O -0.438413 13 C -0.173156 14 H 0.148896 15 H 0.146379 16 H 0.159839 17 C -0.175966 18 H 0.160082 19 H 0.149892 20 H 0.146924 21 H 0.173029 22 H 0.169102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053321 2 C -0.024104 3 C -0.021755 4 C 0.037421 7 C 0.617977 8 C 0.620450 9 O -0.499681 10 O -0.487057 11 O -0.421049 12 O -0.438413 13 C 0.281958 17 C 0.280932 APT charges: 1 1 C -0.120923 2 C -0.340498 3 C -0.330401 4 C -0.139462 5 H 0.175331 6 H 0.166253 7 C 1.358745 8 C 1.347898 9 O -0.811563 10 O -0.781564 11 O -0.785388 12 O -0.808135 13 C -0.099830 14 H 0.136567 15 H 0.140389 16 H 0.151818 17 C -0.097329 18 H 0.150041 19 H 0.137690 20 H 0.139526 21 H 0.205954 22 H 0.204880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085032 2 C -0.165167 3 C -0.164148 4 C 0.065418 7 C 1.358745 8 C 1.347898 9 O -0.811563 10 O -0.781564 11 O -0.785388 12 O -0.808135 13 C 0.328944 17 C 0.329927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0051 Y= 0.3201 Z= -0.0339 Tot= 0.3220 N-N= 4.342702254401D+02 E-N=-7.836855454899D+02 KE=-3.980332407146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188429 -0.994075 2 O -1.185655 -0.981368 3 O -1.152068 -1.102616 4 O -1.125025 -0.926862 5 O -1.123276 -0.936828 6 O -0.979346 -0.921229 7 O -0.970201 -0.915758 8 O -0.889975 -0.875478 9 O -0.886662 -0.872416 10 O -0.780582 -0.711714 11 O -0.772008 -0.713814 12 O -0.698280 -0.653528 13 O -0.668600 -0.576112 14 O -0.656114 -0.592373 15 O -0.629792 -0.517944 16 O -0.618262 -0.489268 17 O -0.607220 -0.499957 18 O -0.600988 -0.541827 19 O -0.585694 -0.532290 20 O -0.547853 -0.499153 21 O -0.544766 -0.496039 22 O -0.528834 -0.460705 23 O -0.517899 -0.448073 24 O -0.512660 -0.467485 25 O -0.497830 -0.441172 26 O -0.480426 -0.393830 27 O -0.471361 -0.399496 28 O -0.457595 -0.426668 29 O -0.421997 -0.297272 30 O -0.420175 -0.290429 31 O -0.417148 -0.294023 32 O -0.406266 -0.265446 33 O -0.388622 -0.366413 34 V 0.009401 -0.269708 35 V 0.010626 -0.244556 36 V 0.022718 -0.211976 37 V 0.038348 -0.209966 38 V 0.043409 -0.201949 39 V 0.082257 -0.229055 40 V 0.093225 -0.216577 41 V 0.102477 -0.197087 42 V 0.110598 -0.175183 43 V 0.121057 -0.159865 44 V 0.125724 -0.115112 45 V 0.132075 -0.165759 46 V 0.162793 -0.103990 47 V 0.168465 -0.069618 48 V 0.178601 -0.241230 49 V 0.182696 -0.272857 50 V 0.187995 -0.233306 51 V 0.188761 -0.252592 52 V 0.189138 -0.253735 53 V 0.191403 -0.235763 54 V 0.191871 -0.237517 55 V 0.204588 -0.272132 56 V 0.205734 -0.272849 57 V 0.207548 -0.245947 58 V 0.210280 -0.230716 Total kinetic energy from orbitals=-3.980332407146D+01 Exact polarizability: 74.734 3.557 75.598 -12.015 -11.085 75.323 Approx polarizability: 50.595 4.280 53.061 -12.771 -12.297 64.682 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 --- -0.9740 -0.2607 -0.2536 0.1763 0.2575 0.8155 Low frequencies --- 25.1861 31.8211 34.2359 Diagonal vibrational polarizability: 119.6048793 37.8970873 29.6006515 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 -- 25.1861 31.8210 34.2358 Red. masses -- 1.1895 1.4510 3.1437 Frc consts -- 0.0004 0.0009 0.0022 IR Inten -- 0.4194 0.3790 2.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.03 4 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 -0.06 5 1 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.03 0.02 0.01 6 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.04 0.00 -0.04 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.02 8 6 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.04 9 8 0.07 -0.02 0.01 0.01 -0.02 -0.01 0.22 -0.09 0.01 10 8 0.01 0.00 0.01 -0.07 -0.06 -0.04 0.05 0.00 0.05 11 8 -0.06 0.01 -0.01 -0.02 0.01 -0.01 -0.17 0.05 -0.05 12 8 -0.01 0.00 0.00 0.06 0.03 0.03 0.01 0.02 0.05 13 6 0.02 0.01 0.03 0.08 0.04 0.04 0.02 0.02 0.08 14 1 0.37 0.34 -0.24 0.15 0.08 0.00 -0.24 -0.28 0.30 15 1 0.09 -0.07 0.57 0.09 0.04 0.14 -0.04 0.09 -0.35 16 1 -0.39 -0.23 -0.23 0.02 0.00 0.00 0.35 0.23 0.31 17 6 -0.05 0.01 0.00 -0.06 0.03 -0.04 -0.19 0.05 -0.06 18 1 -0.18 0.06 -0.04 0.43 -0.14 0.10 -0.33 0.10 -0.09 19 1 0.06 0.02 -0.10 -0.48 -0.03 0.30 -0.09 0.04 -0.16 20 1 -0.03 -0.05 0.13 -0.15 0.28 -0.52 -0.16 0.01 0.08 21 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.02 -0.02 -0.02 22 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.05 -0.09 4 5 6 A A A Frequencies -- 38.2113 67.7976 95.6790 Red. masses -- 2.5700 5.0652 3.6702 Frc consts -- 0.0022 0.0137 0.0198 IR Inten -- 2.0220 0.1287 0.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.03 0.03 0.00 0.16 0.10 0.13 2 6 -0.01 0.03 -0.01 0.00 0.05 -0.01 -0.02 -0.01 0.14 3 6 0.00 0.01 -0.01 0.00 0.04 0.03 -0.08 0.03 -0.10 4 6 -0.01 -0.02 -0.04 -0.03 0.03 0.03 0.11 0.05 -0.15 5 1 -0.02 0.06 -0.02 0.03 0.05 -0.04 -0.08 -0.15 0.24 6 1 -0.01 0.03 -0.02 0.01 0.02 0.03 -0.24 0.08 -0.15 7 6 0.03 -0.01 0.02 0.09 0.02 0.01 -0.04 0.01 -0.05 8 6 0.03 0.04 0.01 -0.08 -0.02 -0.02 -0.04 0.01 0.07 9 8 0.09 -0.01 0.05 0.24 -0.07 0.00 0.06 0.02 0.01 10 8 0.15 0.13 0.08 -0.18 -0.15 -0.08 -0.14 0.03 0.01 11 8 0.00 -0.02 0.02 0.04 0.09 -0.01 -0.09 -0.06 -0.04 12 8 -0.12 -0.05 -0.06 -0.06 0.05 0.06 0.05 -0.01 0.02 13 6 -0.13 -0.06 -0.08 -0.24 -0.10 0.07 0.00 0.00 -0.13 14 1 -0.12 0.00 -0.10 -0.31 -0.05 0.07 -0.06 0.10 -0.15 15 1 -0.12 -0.09 -0.03 -0.18 -0.26 0.07 0.01 -0.02 -0.14 16 1 -0.19 -0.09 -0.11 -0.36 -0.08 0.07 0.02 -0.08 -0.19 17 6 -0.01 -0.03 0.04 0.25 0.05 -0.06 0.04 -0.14 0.09 18 1 0.45 -0.22 0.17 0.35 0.10 -0.04 0.09 -0.24 0.10 19 1 -0.38 -0.05 0.38 0.28 0.11 -0.02 0.07 -0.04 0.20 20 1 -0.09 0.18 -0.40 0.25 -0.08 -0.17 0.04 -0.21 0.05 21 1 -0.03 -0.01 -0.05 -0.06 0.03 -0.02 0.28 0.16 0.29 22 1 -0.02 -0.05 -0.05 -0.04 0.03 0.06 0.16 0.05 -0.34 7 8 9 A A A Frequencies -- 124.7354 155.8869 182.1160 Red. masses -- 3.8506 3.9509 4.8111 Frc consts -- 0.0353 0.0566 0.0940 IR Inten -- 6.8774 4.9210 1.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.04 0.00 0.16 0.15 0.05 0.04 0.04 2 6 0.04 0.07 0.02 0.04 0.00 -0.05 -0.01 0.02 0.06 3 6 0.06 -0.05 -0.02 0.05 -0.03 -0.03 -0.02 0.03 -0.02 4 6 0.01 -0.06 -0.01 0.01 0.13 0.16 0.04 -0.03 -0.11 5 1 0.00 0.07 0.04 0.08 -0.11 -0.01 0.01 -0.04 0.07 6 1 0.03 -0.08 -0.02 0.13 -0.15 0.02 -0.12 0.09 -0.06 7 6 0.08 -0.06 -0.03 0.02 -0.01 -0.10 0.10 -0.02 0.04 8 6 0.05 0.09 0.01 0.00 0.01 -0.12 -0.12 -0.04 0.00 9 8 -0.03 -0.01 -0.04 0.03 0.00 -0.07 0.09 0.00 0.04 10 8 -0.04 0.02 -0.03 0.06 -0.01 -0.08 -0.12 -0.01 0.00 11 8 0.17 -0.13 -0.02 -0.04 -0.08 -0.09 0.27 -0.05 0.06 12 8 0.11 0.16 0.08 -0.13 0.01 -0.08 -0.24 -0.13 -0.09 13 6 -0.19 -0.05 0.00 0.00 0.02 0.18 0.09 0.09 0.04 14 1 -0.33 0.09 -0.02 0.12 -0.17 0.22 0.26 -0.06 0.05 15 1 -0.09 -0.31 -0.01 -0.03 0.09 0.22 -0.02 0.37 0.08 16 1 -0.36 -0.07 -0.04 -0.02 0.15 0.30 0.24 0.12 0.08 17 6 -0.20 -0.03 0.00 -0.03 -0.15 0.09 -0.10 0.09 -0.04 18 1 -0.37 -0.05 -0.05 -0.03 -0.30 0.09 -0.24 0.14 -0.08 19 1 -0.27 -0.17 -0.11 -0.02 -0.07 0.20 -0.20 -0.10 -0.20 20 1 -0.21 0.20 0.16 -0.03 -0.14 0.12 -0.12 0.33 0.08 21 1 -0.05 0.12 0.09 -0.03 0.27 0.24 0.09 0.08 0.10 22 1 0.00 -0.13 -0.04 0.00 0.22 0.28 0.06 -0.09 -0.24 10 11 12 A A A Frequencies -- 226.6475 279.9817 289.5126 Red. masses -- 4.1423 4.7114 4.5115 Frc consts -- 0.1254 0.2176 0.2228 IR Inten -- 4.0506 15.2448 10.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.09 0.05 -0.16 -0.07 0.00 -0.05 -0.03 2 6 0.05 -0.02 0.04 0.03 -0.01 0.10 -0.13 -0.15 -0.03 3 6 0.04 -0.07 -0.02 0.04 0.01 0.11 -0.19 0.07 -0.05 4 6 0.08 -0.13 -0.12 0.05 -0.10 -0.02 -0.06 0.20 0.04 5 1 0.05 -0.13 0.09 0.05 0.06 0.04 -0.14 -0.20 0.01 6 1 0.00 0.05 -0.06 -0.01 0.01 0.09 -0.19 0.06 -0.05 7 6 -0.05 -0.08 0.11 0.04 0.06 -0.03 -0.07 0.03 0.00 8 6 0.04 0.05 -0.12 0.00 0.02 0.01 -0.02 -0.07 -0.05 9 8 -0.10 -0.02 0.14 -0.03 -0.09 -0.20 0.10 0.02 0.08 10 8 0.00 0.12 -0.13 -0.15 0.20 -0.06 0.00 0.18 -0.03 11 8 -0.11 0.00 0.10 0.01 0.13 -0.06 0.12 -0.06 0.03 12 8 -0.01 0.07 -0.10 0.00 -0.02 -0.07 0.15 -0.02 -0.04 13 6 -0.05 -0.03 0.15 0.00 -0.07 0.11 0.03 -0.17 0.10 14 1 0.02 -0.18 0.20 0.06 -0.20 0.15 0.02 -0.24 0.14 15 1 -0.01 -0.12 0.19 0.02 -0.11 0.15 0.09 -0.33 0.13 16 1 -0.17 0.11 0.27 -0.07 0.03 0.21 -0.13 -0.06 0.19 17 6 0.06 0.04 -0.14 -0.01 0.03 0.22 -0.02 0.01 -0.05 18 1 0.16 0.25 -0.12 -0.05 -0.22 0.21 -0.07 0.08 -0.07 19 1 0.09 0.00 -0.22 0.00 0.15 0.38 -0.06 -0.08 -0.14 20 1 0.06 -0.09 -0.26 0.00 0.07 0.30 -0.03 0.10 -0.02 21 1 0.09 0.15 0.22 0.08 -0.32 -0.23 0.12 -0.16 -0.06 22 1 0.10 -0.26 -0.28 0.06 -0.16 -0.08 -0.02 0.46 0.15 13 14 15 A A A Frequencies -- 343.8870 384.3583 456.9420 Red. masses -- 4.9032 4.0984 6.1353 Frc consts -- 0.3416 0.3567 0.7548 IR Inten -- 16.5539 3.8157 12.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.12 -0.19 0.12 0.11 -0.02 0.25 -0.14 2 6 0.07 0.07 0.06 0.00 0.06 -0.01 0.05 0.21 -0.16 3 6 0.13 -0.02 0.04 0.04 0.00 -0.02 0.10 0.03 -0.11 4 6 0.06 0.02 0.13 -0.15 -0.15 -0.06 0.04 0.15 -0.02 5 1 0.04 0.24 -0.02 0.03 0.07 -0.04 0.01 0.39 -0.23 6 1 0.14 -0.19 0.09 0.03 0.00 -0.02 0.18 0.09 -0.09 7 6 0.07 -0.01 -0.09 0.07 0.05 -0.07 0.01 -0.07 0.13 8 6 0.01 0.03 0.11 0.01 -0.04 0.05 0.02 0.00 0.13 9 8 0.02 0.21 0.10 0.03 0.19 0.03 -0.09 -0.24 -0.08 10 8 -0.18 0.13 0.02 -0.03 0.01 0.03 -0.13 0.08 0.07 11 8 -0.08 -0.14 -0.07 -0.01 0.05 -0.08 -0.05 -0.05 0.13 12 8 -0.06 -0.05 0.02 0.10 -0.12 -0.04 0.04 -0.13 0.02 13 6 0.00 0.00 0.02 0.10 -0.18 0.04 0.09 -0.14 0.02 14 1 0.02 -0.02 0.02 0.12 -0.24 0.06 0.09 -0.17 0.03 15 1 -0.02 0.06 0.03 0.11 -0.23 0.06 0.08 -0.13 0.03 16 1 0.04 0.00 0.02 0.03 -0.11 0.10 0.08 -0.11 0.04 17 6 -0.01 -0.13 -0.19 0.01 0.02 0.02 0.00 -0.02 -0.01 18 1 0.05 0.01 -0.18 0.00 -0.07 0.01 0.05 0.13 0.00 19 1 0.02 -0.16 -0.26 0.02 0.07 0.07 -0.01 -0.07 -0.07 20 1 -0.01 -0.20 -0.27 0.01 0.02 0.04 0.00 -0.06 -0.07 21 1 0.01 -0.32 -0.36 -0.31 0.35 0.28 -0.12 0.36 -0.10 22 1 0.03 0.09 0.30 -0.19 -0.43 -0.19 -0.01 0.19 0.15 16 17 18 A A A Frequencies -- 554.7807 609.3183 658.6880 Red. masses -- 5.6684 4.5952 7.0687 Frc consts -- 1.0279 1.0052 1.8070 IR Inten -- 15.2389 5.1047 2.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.01 0.01 0.04 0.02 0.02 -0.01 -0.02 2 6 0.02 0.18 0.22 0.01 0.04 0.01 -0.13 0.02 0.10 3 6 -0.13 0.13 0.09 0.02 0.19 0.23 -0.03 0.00 -0.02 4 6 -0.07 0.05 0.00 0.02 -0.04 -0.01 -0.02 0.10 -0.03 5 1 -0.16 0.26 0.25 0.37 -0.02 -0.17 -0.07 -0.07 0.10 6 1 -0.27 0.12 0.04 0.06 0.25 0.21 -0.41 -0.02 -0.12 7 6 -0.07 0.07 0.01 -0.01 0.18 0.04 0.56 -0.20 0.08 8 6 0.20 0.26 0.08 -0.23 -0.14 -0.12 -0.22 0.00 -0.07 9 8 0.01 -0.04 -0.05 0.04 -0.01 -0.14 -0.15 0.05 -0.02 10 8 0.04 -0.22 -0.04 0.07 0.03 0.05 0.06 -0.06 0.09 11 8 -0.01 -0.08 0.04 -0.04 -0.12 0.07 -0.11 0.04 -0.01 12 8 0.01 -0.01 -0.22 0.06 0.04 0.02 0.07 0.06 -0.10 13 6 0.06 -0.08 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 14 1 0.15 -0.25 0.06 -0.01 0.00 0.00 0.06 -0.12 0.03 15 1 0.08 -0.15 0.07 0.02 -0.04 0.00 0.06 -0.13 0.03 16 1 -0.11 0.12 0.17 -0.03 0.00 0.00 -0.13 0.10 0.10 17 6 -0.02 -0.07 -0.05 -0.03 -0.13 -0.09 0.00 0.01 0.01 18 1 0.01 0.07 -0.05 0.05 0.14 -0.08 0.04 -0.01 0.02 19 1 -0.02 -0.12 -0.12 -0.04 -0.21 -0.21 0.01 0.04 0.03 20 1 -0.02 -0.07 -0.09 -0.03 -0.17 -0.19 0.00 -0.03 -0.01 21 1 -0.02 -0.27 -0.22 -0.02 0.03 -0.01 0.16 -0.21 -0.13 22 1 -0.03 0.05 -0.13 0.03 -0.36 -0.32 0.00 0.31 0.11 19 20 21 A A A Frequencies -- 698.7692 815.3945 837.2559 Red. masses -- 5.8305 4.2627 2.4961 Frc consts -- 1.6773 1.6698 1.0309 IR Inten -- 40.6611 12.9217 42.4517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.12 0.06 0.12 -0.12 -0.02 0.05 0.06 2 6 0.08 -0.15 -0.02 -0.18 -0.08 -0.16 0.09 0.12 0.05 3 6 -0.01 0.14 -0.05 -0.17 0.02 0.27 -0.07 0.05 0.03 4 6 -0.18 0.07 -0.08 0.15 -0.03 0.07 -0.04 0.07 0.02 5 1 0.06 -0.18 0.01 -0.27 0.08 -0.16 0.22 0.03 -0.01 6 1 -0.04 0.32 -0.09 -0.21 -0.02 0.24 -0.16 0.03 -0.01 7 6 0.24 0.08 0.08 0.10 -0.04 0.02 -0.01 -0.10 0.02 8 6 0.29 -0.03 0.03 0.16 0.07 0.05 0.01 -0.06 -0.08 9 8 -0.03 0.02 -0.14 -0.02 0.02 0.03 -0.04 -0.05 0.10 10 8 -0.03 0.07 -0.16 -0.02 0.00 -0.06 0.04 0.03 -0.08 11 8 -0.07 -0.05 0.11 0.00 0.02 -0.07 0.02 0.04 -0.11 12 8 -0.09 -0.07 0.15 -0.03 -0.03 0.03 -0.01 -0.04 0.10 13 6 -0.04 0.04 0.01 0.01 -0.02 0.01 0.02 -0.04 0.01 14 1 -0.10 0.20 -0.04 -0.02 0.04 -0.01 -0.03 0.09 -0.03 15 1 -0.09 0.18 -0.06 -0.01 0.02 -0.02 -0.02 0.06 -0.03 16 1 0.21 -0.18 -0.17 0.08 -0.08 -0.05 0.18 -0.19 -0.12 17 6 -0.01 -0.04 -0.01 -0.01 -0.05 -0.03 0.00 -0.02 -0.04 18 1 0.08 0.24 0.00 -0.04 -0.15 -0.03 -0.09 -0.31 -0.04 19 1 -0.02 -0.12 -0.13 -0.01 0.00 0.02 0.01 0.08 0.10 20 1 -0.01 -0.09 -0.13 -0.01 -0.01 0.01 0.00 0.04 0.08 21 1 0.01 -0.03 0.27 0.01 0.44 0.20 -0.08 -0.40 -0.48 22 1 -0.14 0.18 -0.09 0.17 -0.34 -0.29 0.03 -0.15 -0.40 22 23 24 A A A Frequencies -- 871.7723 893.6034 939.5967 Red. masses -- 1.4347 1.8405 2.2817 Frc consts -- 0.6424 0.8659 1.1868 IR Inten -- 43.4912 10.0406 29.6519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 0.00 -0.12 0.00 -0.02 0.10 0.09 2 6 -0.07 -0.06 -0.02 0.03 -0.04 -0.03 -0.05 -0.10 -0.06 3 6 0.05 -0.04 -0.05 0.06 0.04 0.00 0.08 0.05 0.07 4 6 0.00 0.06 0.05 -0.07 0.14 0.02 -0.02 -0.05 -0.13 5 1 -0.18 -0.25 0.16 0.14 0.14 -0.18 0.03 -0.19 -0.02 6 1 0.21 -0.19 0.05 0.36 -0.01 0.08 0.29 0.30 0.07 7 6 0.01 0.02 -0.02 0.00 -0.04 0.03 -0.01 0.02 0.08 8 6 0.02 0.02 0.02 0.00 0.01 0.05 0.04 0.02 0.06 9 8 0.01 0.02 -0.04 -0.02 -0.03 0.04 -0.01 -0.03 0.04 10 8 -0.01 -0.01 0.01 -0.03 -0.01 0.05 -0.03 -0.01 0.04 11 8 -0.01 -0.02 0.05 0.01 0.02 -0.05 0.03 0.04 -0.07 12 8 0.00 0.00 -0.01 0.01 0.02 -0.06 0.01 0.00 -0.04 13 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.02 0.04 -0.01 14 1 0.00 -0.01 0.00 0.02 -0.06 0.02 0.01 -0.04 0.02 15 1 0.00 -0.01 0.00 0.01 -0.04 0.03 0.02 -0.04 0.02 16 1 -0.02 0.02 0.01 -0.14 0.15 0.09 -0.13 0.13 0.07 17 6 0.00 0.03 0.03 0.00 -0.02 -0.03 -0.01 -0.08 -0.07 18 1 0.05 0.16 0.03 -0.05 -0.18 -0.03 -0.10 -0.32 -0.07 19 1 0.00 -0.03 -0.04 0.00 0.04 0.05 0.00 0.04 0.06 20 1 0.00 0.00 -0.03 0.00 0.01 0.04 0.00 -0.01 0.04 21 1 0.06 -0.40 -0.44 0.17 0.15 0.41 0.17 -0.39 -0.31 22 1 -0.01 -0.47 -0.39 0.02 -0.24 -0.59 -0.08 0.28 0.38 25 26 27 A A A Frequencies -- 983.2031 1000.8213 1039.4414 Red. masses -- 2.3913 1.6154 1.1924 Frc consts -- 1.3620 0.9533 0.7591 IR Inten -- 19.2642 26.1608 0.8152 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.14 0.01 -0.01 0.07 -0.02 0.04 0.00 2 6 0.10 0.01 -0.15 -0.07 0.04 -0.03 -0.03 -0.03 0.04 3 6 -0.15 -0.01 -0.01 0.01 -0.05 0.07 0.04 -0.01 0.00 4 6 0.03 -0.07 0.04 -0.03 0.00 -0.09 -0.01 0.03 -0.01 5 1 0.28 0.26 -0.38 0.03 0.36 -0.24 0.17 0.40 -0.32 6 1 -0.18 -0.05 -0.02 0.36 -0.35 0.22 -0.43 0.07 -0.14 7 6 0.03 -0.03 -0.05 -0.01 -0.02 -0.05 -0.02 -0.01 -0.02 8 6 0.04 -0.07 0.07 -0.03 0.06 -0.03 0.03 -0.04 0.01 9 8 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 8 -0.04 0.01 0.05 0.01 0.00 -0.02 0.01 0.00 -0.02 11 8 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.00 12 8 0.03 0.00 -0.05 -0.03 0.02 0.04 0.01 -0.01 -0.01 13 6 -0.04 0.09 -0.03 0.05 -0.08 0.01 -0.02 0.03 0.00 14 1 0.04 -0.10 0.03 -0.01 0.05 -0.02 -0.01 0.01 0.01 15 1 0.03 -0.08 0.05 0.00 0.03 -0.03 0.00 -0.01 0.00 16 1 -0.26 0.28 0.15 0.16 -0.18 -0.09 -0.04 0.04 0.02 17 6 0.01 0.04 0.05 0.00 0.03 0.04 0.00 0.03 0.02 18 1 0.05 0.19 0.04 0.05 0.16 0.03 0.03 0.06 0.02 19 1 -0.01 -0.04 -0.05 0.00 -0.03 -0.04 0.02 0.01 -0.01 20 1 0.00 0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.03 -0.02 21 1 -0.22 -0.20 -0.28 0.37 -0.22 0.11 0.44 -0.18 0.10 22 1 0.19 0.25 -0.23 0.08 0.37 -0.11 -0.19 -0.37 0.25 28 29 30 A A A Frequencies -- 1067.5516 1069.2107 1070.8308 Red. masses -- 1.4585 1.2846 2.2673 Frc consts -- 0.9794 0.8653 1.5318 IR Inten -- 2.1219 7.4350 10.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.01 -0.01 0.02 0.05 -0.07 0.07 2 6 0.01 0.01 -0.05 0.00 0.00 -0.03 0.02 0.03 -0.12 3 6 -0.03 0.00 -0.05 -0.01 0.00 -0.01 -0.05 0.00 -0.09 4 6 0.01 -0.02 0.04 0.00 -0.01 0.02 0.02 -0.04 0.09 5 1 -0.03 0.04 -0.04 -0.04 0.03 -0.01 -0.04 0.01 -0.05 6 1 -0.02 0.11 -0.06 -0.01 0.06 -0.03 -0.09 0.31 -0.15 7 6 0.00 0.02 0.02 0.00 0.01 0.01 0.02 0.04 0.05 8 6 -0.02 0.03 0.00 0.00 0.01 0.01 -0.05 0.08 0.00 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 8 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.03 11 8 -0.05 0.03 0.01 0.01 0.01 0.00 0.04 0.02 0.02 12 8 -0.03 0.04 0.01 0.03 0.04 0.02 -0.08 0.07 0.01 13 6 0.03 -0.05 -0.01 -0.09 -0.08 -0.05 0.12 -0.09 0.00 14 1 0.02 -0.01 -0.02 0.51 -0.33 -0.10 -0.18 0.13 0.00 15 1 0.00 0.03 0.00 -0.27 0.59 0.24 0.13 -0.22 -0.12 16 1 0.05 -0.05 -0.02 0.25 0.05 0.09 0.01 -0.13 -0.08 17 6 0.11 -0.06 -0.01 -0.02 0.00 -0.01 -0.09 -0.01 -0.05 18 1 -0.27 -0.10 -0.09 0.04 -0.03 0.01 0.12 -0.15 0.02 19 1 -0.31 -0.42 -0.14 0.06 0.09 0.04 0.22 0.35 0.17 20 1 0.01 0.65 0.21 0.00 -0.12 -0.03 -0.01 -0.44 -0.09 21 1 0.16 -0.10 0.06 0.05 -0.04 0.01 0.21 -0.17 0.08 22 1 -0.05 -0.18 0.10 -0.01 -0.06 0.03 -0.06 -0.28 0.12 31 32 33 A A A Frequencies -- 1097.9958 1104.4981 1117.4266 Red. masses -- 1.6363 2.9791 1.9620 Frc consts -- 1.1623 2.1412 1.4434 IR Inten -- 21.3703 14.9905 58.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.07 0.08 -0.04 0.00 0.09 0.01 0.02 0.01 -0.02 3 6 -0.11 0.07 0.02 -0.09 -0.05 -0.06 0.01 -0.01 0.00 4 6 -0.02 -0.01 -0.02 0.00 -0.03 0.01 -0.01 0.01 0.00 5 1 -0.04 -0.38 0.26 -0.35 0.29 0.08 0.04 -0.10 0.03 6 1 0.34 -0.11 0.16 0.22 -0.50 0.14 -0.05 0.09 -0.04 7 6 0.02 -0.04 -0.01 0.02 0.04 0.01 -0.01 -0.03 -0.02 8 6 0.00 -0.02 0.00 0.00 -0.07 -0.03 -0.01 0.01 0.00 9 8 -0.01 -0.01 0.02 0.01 0.03 -0.03 -0.01 -0.01 0.03 10 8 0.00 0.01 0.00 0.02 0.01 -0.04 0.00 0.00 0.01 11 8 -0.01 -0.06 -0.05 0.03 0.15 0.15 0.06 0.15 -0.05 12 8 0.01 -0.03 0.02 0.06 -0.10 0.01 0.00 0.00 0.00 13 6 0.00 0.03 -0.03 -0.07 0.11 0.01 0.00 -0.01 0.00 14 1 0.05 -0.12 0.02 0.00 -0.03 0.04 0.00 0.01 0.00 15 1 0.04 -0.08 0.04 0.01 -0.07 0.02 0.00 0.00 0.00 16 1 -0.13 0.15 0.08 -0.11 0.11 0.04 0.01 -0.01 0.00 17 6 0.01 0.07 0.05 -0.05 -0.16 -0.12 -0.06 -0.17 0.09 18 1 0.05 0.13 0.04 -0.05 -0.29 -0.06 0.18 0.67 0.11 19 1 0.01 -0.02 -0.05 0.05 0.14 0.17 -0.02 -0.39 -0.34 20 1 0.01 -0.03 -0.05 -0.02 -0.05 0.11 -0.08 -0.17 -0.32 21 1 0.42 -0.08 0.19 0.31 -0.10 0.12 0.03 -0.01 0.02 22 1 -0.22 -0.29 0.35 -0.03 -0.05 0.07 -0.02 -0.03 0.00 34 35 36 A A A Frequencies -- 1119.3467 1150.6957 1163.0215 Red. masses -- 1.9693 1.6639 1.5948 Frc consts -- 1.4537 1.2981 1.2709 IR Inten -- 46.5262 89.7870 38.4402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.02 -0.04 0.05 0.01 0.02 2 6 -0.03 0.00 0.03 0.04 -0.04 0.01 -0.02 -0.07 0.10 3 6 0.05 -0.03 0.03 -0.03 0.03 0.03 -0.08 0.05 -0.07 4 6 -0.01 0.02 -0.02 -0.01 0.03 -0.06 0.03 0.02 -0.03 5 1 -0.05 0.00 0.04 0.60 -0.41 -0.12 -0.07 0.46 -0.17 6 1 -0.17 -0.08 -0.02 -0.15 -0.49 0.09 0.51 -0.08 0.13 7 6 -0.01 0.01 -0.01 -0.01 -0.05 -0.09 0.03 0.00 0.03 8 6 0.02 -0.04 -0.01 0.03 0.01 0.04 0.02 -0.07 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 10 8 0.02 0.01 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.01 11 8 0.00 0.02 0.02 0.00 0.05 0.09 0.00 0.00 -0.03 12 8 -0.09 0.05 0.12 -0.03 0.07 -0.03 -0.03 0.06 -0.01 13 6 0.10 -0.03 -0.16 0.03 -0.06 0.01 0.03 -0.04 -0.01 14 1 0.18 -0.45 0.05 -0.02 0.09 -0.04 -0.02 0.04 -0.02 15 1 0.19 -0.29 0.15 -0.03 0.07 -0.04 0.00 0.03 -0.03 16 1 -0.42 0.47 0.28 0.06 -0.06 -0.02 -0.03 0.02 0.01 17 6 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.01 0.00 0.02 18 1 -0.01 -0.03 -0.01 0.00 -0.08 -0.01 0.01 0.05 0.01 19 1 0.00 0.01 0.02 0.01 0.10 0.12 0.01 -0.03 -0.05 20 1 0.00 0.00 0.02 0.00 0.03 0.12 -0.01 -0.04 -0.06 21 1 -0.05 0.03 0.00 -0.05 0.07 -0.02 -0.40 0.13 -0.18 22 1 0.04 0.10 -0.09 -0.11 -0.10 0.15 -0.15 -0.30 0.29 37 38 39 A A A Frequencies -- 1189.3457 1205.1422 1236.8518 Red. masses -- 2.6642 2.3532 1.0588 Frc consts -- 2.2205 2.0137 0.9543 IR Inten -- 164.6047 18.4258 45.2010 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.11 -0.12 0.12 0.00 0.00 0.00 2 6 -0.07 -0.05 0.02 -0.01 0.07 -0.12 0.00 0.00 0.00 3 6 -0.03 0.02 -0.06 0.07 -0.04 0.11 0.00 0.00 0.00 4 6 0.03 0.00 0.01 -0.02 0.14 -0.14 0.00 0.00 0.00 5 1 0.59 -0.05 -0.32 -0.39 0.02 0.16 -0.03 0.01 0.01 6 1 0.20 0.11 -0.01 -0.34 -0.17 0.00 0.00 0.02 0.00 7 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 0.00 -0.01 -0.01 8 6 -0.07 0.26 -0.08 -0.02 0.01 -0.01 0.00 -0.01 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 12 8 0.04 -0.15 0.10 0.02 -0.02 0.00 0.00 0.00 0.00 13 6 -0.04 0.07 -0.03 -0.01 0.01 0.01 -0.03 -0.02 -0.02 14 1 0.08 -0.30 0.11 0.00 0.01 0.01 0.04 0.29 -0.16 15 1 0.09 -0.23 0.20 -0.01 0.00 0.00 0.08 -0.22 0.14 16 1 0.05 0.03 0.01 0.02 -0.03 -0.02 0.33 0.22 0.24 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.01 18 1 0.03 -0.01 0.01 0.00 0.01 0.00 0.51 -0.20 0.14 19 1 0.02 0.01 0.00 -0.02 0.01 0.03 0.14 -0.12 -0.33 20 1 0.00 0.03 0.03 0.01 0.01 0.04 0.01 0.12 0.33 21 1 -0.27 0.07 -0.09 -0.49 0.11 -0.12 0.00 0.00 0.00 22 1 -0.06 -0.17 0.15 -0.27 -0.35 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1237.7100 1243.8954 1247.2395 Red. masses -- 1.0571 1.0942 1.0798 Frc consts -- 0.9541 0.9975 0.9897 IR Inten -- 11.8537 10.0065 27.2085 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 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.08 -0.04 -0.02 -0.06 0.02 0.02 6 1 0.00 -0.01 0.00 -0.07 -0.16 0.01 -0.03 -0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 13 6 -0.04 -0.02 -0.02 0.00 0.00 0.01 0.02 0.03 -0.06 14 1 0.01 0.33 -0.17 0.05 0.02 -0.02 -0.53 -0.25 0.27 15 1 0.10 -0.26 0.22 -0.01 0.00 -0.06 0.05 0.04 0.67 16 1 0.43 0.26 0.28 -0.03 0.01 0.01 0.25 -0.16 -0.16 17 6 0.04 -0.01 0.01 -0.02 -0.01 0.06 0.00 0.00 0.01 18 1 -0.43 0.16 -0.12 -0.15 -0.32 0.00 0.02 -0.04 0.01 19 1 -0.10 0.11 0.27 0.52 0.11 -0.33 0.05 0.00 -0.05 20 1 -0.01 -0.08 -0.28 -0.12 0.35 -0.54 -0.01 0.03 -0.03 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1269.8053 1281.0729 1319.6183 Red. masses -- 2.5853 1.8347 4.9800 Frc consts -- 2.4560 1.7740 5.1095 IR Inten -- 165.5829 23.8362 42.6146 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.11 0.10 -0.08 2 6 -0.09 0.10 0.01 -0.05 0.09 0.03 0.35 -0.20 0.02 3 6 -0.04 -0.16 -0.04 -0.06 -0.18 0.06 -0.14 -0.26 0.11 4 6 0.00 0.03 -0.01 0.00 0.07 -0.03 -0.01 0.12 -0.10 5 1 0.50 -0.27 -0.14 0.25 -0.15 -0.03 -0.21 0.27 0.06 6 1 -0.08 -0.36 0.03 0.36 0.76 -0.05 -0.05 0.05 0.05 7 6 0.02 0.17 0.21 0.00 -0.04 -0.06 0.02 0.07 0.08 8 6 0.05 -0.05 0.02 0.04 -0.06 0.02 -0.09 0.12 -0.04 9 8 0.00 0.01 -0.01 0.02 0.04 -0.03 0.02 0.04 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.05 11 8 0.01 -0.01 -0.09 -0.01 0.00 0.05 0.00 0.01 0.00 12 8 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.02 0.02 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 14 1 -0.06 0.06 -0.01 -0.10 0.03 0.01 0.28 -0.22 0.01 15 1 -0.02 0.05 0.06 -0.02 0.07 0.06 0.11 -0.33 -0.11 16 1 0.02 0.04 0.03 -0.02 0.02 0.01 0.19 -0.16 -0.14 17 6 0.01 0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 18 1 0.04 -0.07 0.00 0.01 0.04 0.00 -0.08 -0.20 -0.01 19 1 -0.32 -0.30 -0.11 0.15 0.16 0.08 -0.11 -0.16 -0.12 20 1 0.07 -0.38 0.09 -0.03 0.20 0.01 0.02 -0.21 -0.08 21 1 -0.03 0.02 0.00 -0.02 0.02 -0.02 0.08 0.01 -0.06 22 1 -0.01 -0.01 0.01 -0.04 -0.05 0.02 -0.09 -0.03 -0.02 46 47 48 A A A Frequencies -- 1334.1312 1337.3968 1717.6753 Red. masses -- 1.2413 1.3275 7.0305 Frc consts -- 1.3017 1.3990 12.2212 IR Inten -- 51.9014 95.4995 1.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.48 0.15 -0.12 2 6 -0.04 0.03 0.00 -0.04 0.02 0.00 0.03 -0.04 0.03 3 6 0.01 0.01 -0.01 0.01 0.03 0.00 0.01 -0.05 0.03 4 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.49 -0.14 0.10 5 1 0.04 -0.05 0.00 0.00 -0.03 0.01 0.02 0.08 -0.01 6 1 0.00 -0.03 0.00 0.07 0.16 -0.02 -0.07 0.05 0.01 7 6 0.00 0.01 0.01 -0.01 -0.06 -0.07 -0.02 -0.02 0.03 8 6 0.03 -0.05 0.02 0.01 -0.03 0.01 0.00 0.01 -0.01 9 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 -0.01 -0.02 0.01 0.04 0.06 0.00 0.00 0.00 12 8 -0.03 0.05 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 13 6 -0.05 0.06 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 14 1 0.41 -0.37 0.04 0.10 -0.09 0.01 0.00 0.00 0.00 15 1 0.17 -0.51 -0.12 0.04 -0.13 -0.03 0.00 0.00 0.00 16 1 0.36 -0.30 -0.27 0.09 -0.08 -0.07 0.00 0.00 0.00 17 6 -0.01 -0.02 -0.01 0.02 0.07 0.03 0.00 0.00 0.00 18 1 0.06 0.15 0.00 -0.19 -0.52 -0.01 0.00 0.00 0.00 19 1 0.07 0.11 0.09 -0.23 -0.38 -0.30 0.00 0.00 0.00 20 1 -0.02 0.14 0.07 0.05 -0.49 -0.23 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.15 0.33 -0.30 22 1 0.01 0.01 0.00 0.00 0.00 0.01 -0.40 0.16 -0.18 49 50 51 A A A Frequencies -- 1810.4706 1822.6350 2674.6394 Red. masses -- 12.6574 12.4740 1.0908 Frc consts -- 24.4443 24.4149 4.5975 IR Inten -- 385.7930 438.7087 92.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.05 -0.05 -0.06 0.00 0.00 0.00 3 6 -0.02 -0.09 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.00 -0.01 0.14 -0.10 0.07 0.00 0.00 0.01 6 1 0.02 0.12 0.03 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 6 0.27 0.58 -0.49 -0.02 -0.04 0.05 0.00 0.00 0.00 8 6 -0.04 0.01 0.05 -0.40 0.03 0.70 0.00 0.00 0.00 9 8 -0.17 -0.36 0.35 0.01 0.03 -0.03 0.00 0.00 0.00 10 8 0.02 0.00 -0.04 0.25 0.02 -0.46 0.00 0.00 0.00 11 8 -0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.02 0.02 14 1 0.00 0.00 0.00 0.00 -0.06 0.03 -0.10 -0.15 -0.34 15 1 0.00 0.00 0.00 0.02 -0.04 0.03 -0.35 -0.12 0.04 16 1 0.01 -0.01 0.00 0.07 -0.08 -0.04 0.02 0.01 0.01 17 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.07 -0.03 0.02 18 1 -0.03 -0.11 -0.02 0.00 0.00 -0.01 0.04 -0.01 -0.01 19 1 0.02 -0.03 -0.06 0.00 0.01 0.01 -0.29 0.43 -0.32 20 1 0.00 -0.02 -0.06 0.00 0.00 0.01 -0.56 -0.09 0.08 21 1 0.02 0.03 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 22 1 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2675.4016 2688.7128 2689.4111 Red. masses -- 1.0909 1.0920 1.0923 Frc consts -- 4.6006 4.6513 4.6547 IR Inten -- 21.4959 6.1939 128.1455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 6 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 -0.04 -0.02 -0.03 0.05 -0.02 -0.03 0.05 14 1 0.16 0.24 0.54 -0.11 -0.14 -0.25 -0.09 -0.13 -0.23 15 1 0.54 0.19 -0.06 0.33 0.11 0.00 0.28 0.09 0.00 16 1 -0.03 -0.03 0.00 0.03 0.40 -0.43 0.03 0.35 -0.37 17 6 0.04 -0.02 0.01 0.02 0.02 -0.05 -0.03 -0.02 0.06 18 1 0.03 -0.01 -0.01 -0.12 0.02 0.49 0.14 -0.03 -0.57 19 1 -0.19 0.28 -0.21 0.15 -0.18 0.12 -0.18 0.22 -0.14 20 1 -0.35 -0.06 0.05 -0.31 -0.03 0.01 0.35 0.04 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2690.8146 2703.2277 2756.3329 Red. masses -- 1.0660 1.0663 1.0218 Frc consts -- 4.5475 4.5907 4.5740 IR Inten -- 50.4126 189.5555 16.4486 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 0.02 0.02 0.03 -0.02 -0.02 -0.05 0.00 0.00 0.00 3 6 0.02 -0.01 -0.05 0.01 -0.01 -0.04 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 1 -0.28 -0.26 -0.49 0.35 0.33 0.61 0.00 0.00 0.00 6 1 -0.19 0.17 0.73 -0.16 0.13 0.59 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.10 -0.12 -0.28 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.31 0.12 -0.02 16 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.03 -0.24 0.27 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 18 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.13 0.01 0.48 19 1 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.22 0.30 -0.23 20 1 0.02 0.00 0.00 0.01 0.00 0.00 0.45 0.05 -0.06 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 22 1 -0.02 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2756.8124 2783.1838 2797.5285 Red. masses -- 1.0219 1.0776 1.1025 Frc consts -- 4.5758 4.9181 5.0839 IR Inten -- 31.8947 152.1594 101.9439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 -0.04 -0.03 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.05 -0.01 0.01 0.07 -0.01 0.02 5 1 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 -0.17 -0.39 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.42 0.16 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.04 -0.33 0.37 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.01 -0.35 0.00 0.00 0.01 0.00 0.00 -0.01 19 1 0.16 -0.22 0.17 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 -0.04 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.36 -0.51 0.47 0.28 0.40 -0.37 22 1 0.01 0.00 0.00 -0.57 0.15 -0.17 -0.73 0.20 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1640.180541962.128682720.51033 X 0.99628 -0.08110 0.02922 Y 0.08013 0.99624 0.03284 Z -0.03177 -0.03038 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05281 0.04414 0.03184 Rotational constants (GHZ): 1.10033 0.91979 0.66338 Zero-point vibrational energy 413126.0 (Joules/Mol) 98.73949 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.24 45.78 49.26 54.98 97.55 (Kelvin) 137.66 179.47 224.29 262.02 326.09 402.83 416.54 494.78 553.01 657.44 798.20 876.67 947.70 1005.37 1173.17 1204.62 1254.28 1285.69 1351.87 1414.61 1439.96 1495.52 1535.97 1538.35 1540.68 1579.77 1589.12 1607.73 1610.49 1655.59 1673.33 1711.20 1733.93 1779.55 1780.79 1789.69 1794.50 1826.96 1843.18 1898.63 1919.51 1924.21 2471.35 2604.86 2622.36 3848.20 3849.30 3868.45 3869.46 3871.48 3889.34 3965.74 3966.43 4004.38 4025.01 Zero-point correction= 0.157351 (Hartree/Particle) Thermal correction to Energy= 0.170843 Thermal correction to Enthalpy= 0.171787 Thermal correction to Gibbs Free Energy= 0.113883 Sum of electronic and zero-point Energies= -0.048468 Sum of electronic and thermal Energies= -0.034976 Sum of electronic and thermal Enthalpies= -0.034032 Sum of electronic and thermal Free Energies= -0.091936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.206 45.272 121.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.549 Vibrational 105.428 39.310 50.020 Vibration 1 0.593 1.985 6.176 Vibration 2 0.594 1.983 5.713 Vibration 3 0.594 1.983 5.567 Vibration 4 0.594 1.982 5.350 Vibration 5 0.598 1.970 4.216 Vibration 6 0.603 1.952 3.540 Vibration 7 0.610 1.928 3.026 Vibration 8 0.620 1.896 2.599 Vibration 9 0.630 1.864 2.307 Vibration 10 0.650 1.800 1.905 Vibration 11 0.680 1.711 1.534 Vibration 12 0.686 1.693 1.477 Vibration 13 0.723 1.588 1.194 Vibration 14 0.753 1.504 1.022 Vibration 15 0.815 1.346 0.775 Vibration 16 0.910 1.129 0.534 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.414667D-52 -52.382300 -120.614704 Total V=0 0.986640D+20 19.994159 46.038252 Vib (Bot) 0.449126D-66 -66.347632 -152.771068 Vib (Bot) 1 0.822268D+01 0.915013 2.106896 Vib (Bot) 2 0.650580D+01 0.813301 1.872694 Vib (Bot) 3 0.604598D+01 0.781467 1.799394 Vib (Bot) 4 0.541545D+01 0.733635 1.689257 Vib (Bot) 5 0.304293D+01 0.483292 1.112821 Vib (Bot) 6 0.214672D+01 0.331775 0.763939 Vib (Bot) 7 0.163650D+01 0.213915 0.492558 Vib (Bot) 8 0.129849D+01 0.113440 0.261205 Vib (Bot) 9 0.110206D+01 0.042207 0.097184 Vib (Bot) 10 0.870274D+00 -0.060344 -0.138947 Vib (Bot) 11 0.686701D+00 -0.163232 -0.375856 Vib (Bot) 12 0.660711D+00 -0.179988 -0.414439 Vib (Bot) 13 0.538628D+00 -0.268711 -0.618730 Vib (Bot) 14 0.468971D+00 -0.328854 -0.757215 Vib (Bot) 15 0.373171D+00 -0.428092 -0.985718 Vib (Bot) 16 0.281574D+00 -0.550408 -1.267362 Vib (Bot) 17 0.242709D+00 -0.614914 -1.415893 Vib (V=0) 0.106863D+07 6.028827 13.881887 Vib (V=0) 1 0.873787D+01 0.941406 2.167666 Vib (V=0) 2 0.702499D+01 0.846645 1.949473 Vib (V=0) 3 0.656662D+01 0.817342 1.882000 Vib (V=0) 4 0.593849D+01 0.773676 1.781454 Vib (V=0) 5 0.358374D+01 0.554336 1.276406 Vib (V=0) 6 0.270418D+01 0.432035 0.994797 Vib (V=0) 7 0.221118D+01 0.344623 0.793524 Vib (V=0) 8 0.189143D+01 0.276791 0.637335 Vib (V=0) 9 0.171018D+01 0.233043 0.536601 Vib (V=0) 10 0.150368D+01 0.177156 0.407917 Vib (V=0) 11 0.134945D+01 0.130155 0.299694 Vib (V=0) 12 0.132858D+01 0.123387 0.284108 Vib (V=0) 13 0.123493D+01 0.091642 0.211013 Vib (V=0) 14 0.118552D+01 0.073908 0.170179 Vib (V=0) 15 0.112390D+01 0.050729 0.116809 Vib (V=0) 16 0.107383D+01 0.030937 0.071234 Vib (V=0) 17 0.105579D+01 0.023579 0.054294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.105921D+07 6.024981 13.873032 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004963 -0.000004037 -0.000000534 2 6 -0.000000606 0.000001734 -0.000001829 3 6 0.000002217 -0.000002185 -0.000001591 4 6 0.000004594 0.000006589 0.000001697 5 1 -0.000000650 0.000000897 0.000000193 6 1 -0.000000081 0.000000207 0.000000775 7 6 0.000004551 0.000008969 -0.000002800 8 6 0.000007532 0.000004497 0.000006643 9 8 -0.000007229 -0.000005055 0.000003249 10 8 -0.000005267 -0.000001261 -0.000000378 11 8 0.000002233 -0.000004681 0.000007872 12 8 -0.000001208 -0.000006441 -0.000009555 13 6 -0.000001317 0.000001953 0.000006281 14 1 -0.000000530 -0.000004412 0.000000655 15 1 0.000000145 0.000001128 -0.000001145 16 1 0.000002324 0.000003531 0.000000146 17 6 0.000007992 0.000007768 -0.000010788 18 1 -0.000007248 -0.000004529 0.000002708 19 1 -0.000005152 0.000000736 -0.000002747 20 1 0.000004508 -0.000002964 0.000000821 21 1 0.000001094 -0.000001355 0.000000093 22 1 -0.000002938 -0.000001088 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010788 RMS 0.000004236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010216 RMS 0.000002619 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00011 0.00017 0.00114 0.00158 0.00571 Eigenvalues --- 0.00993 0.01272 0.01451 0.01604 0.02960 Eigenvalues --- 0.03240 0.03554 0.03811 0.03963 0.04279 Eigenvalues --- 0.04986 0.05196 0.05990 0.05997 0.06038 Eigenvalues --- 0.06056 0.06135 0.07924 0.07952 0.08353 Eigenvalues --- 0.11370 0.11410 0.13242 0.13892 0.14244 Eigenvalues --- 0.14260 0.14816 0.14835 0.16316 0.16583 Eigenvalues --- 0.17130 0.21163 0.21278 0.21988 0.23076 Eigenvalues --- 0.25768 0.25891 0.25899 0.26078 0.26307 Eigenvalues --- 0.26326 0.27663 0.27690 0.27727 0.28665 Eigenvalues --- 0.33018 0.36339 0.36719 0.39730 0.42205 Eigenvalues --- 0.49907 0.50286 0.63195 0.91992 0.92523 Angle between quadratic step and forces= 70.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01479444 RMS(Int)= 0.00025862 Iteration 2 RMS(Cart)= 0.00026596 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88843 0.00000 0.00000 0.00001 0.00001 2.88844 R2 2.53601 0.00000 0.00000 0.00001 0.00001 2.53601 R3 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R4 2.98478 0.00000 0.00000 0.00001 0.00001 2.98478 R5 2.10173 0.00000 0.00000 -0.00001 -0.00001 2.10172 R6 2.84400 0.00000 0.00000 0.00002 0.00002 2.84401 R7 2.88790 0.00000 0.00000 -0.00001 -0.00001 2.88789 R8 2.10378 0.00000 0.00000 -0.00001 -0.00001 2.10377 R9 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.01090 0.00000 0.00000 0.00001 0.00001 2.01091 R11 2.28169 -0.00001 0.00000 -0.00001 -0.00001 2.28168 R12 2.59711 0.00000 0.00000 0.00002 0.00002 2.59713 R13 2.27706 0.00000 0.00000 0.00002 0.00002 2.27708 R14 2.60547 0.00000 0.00000 -0.00007 -0.00007 2.60540 R15 2.74753 -0.00001 0.00000 -0.00002 -0.00002 2.74752 R16 2.74545 0.00000 0.00000 0.00002 0.00002 2.74548 R17 2.06833 0.00000 0.00000 0.00022 0.00022 2.06855 R18 2.06767 0.00000 0.00000 -0.00013 -0.00013 2.06754 R19 2.07051 0.00000 0.00000 0.00002 0.00002 2.07053 R20 2.07041 0.00001 0.00000 0.00004 0.00004 2.07044 R21 2.06850 -0.00001 0.00000 -0.00014 -0.00014 2.06837 R22 2.06760 0.00000 0.00000 0.00003 0.00003 2.06764 A1 1.64731 0.00000 0.00000 -0.00001 -0.00001 1.64730 A2 2.23792 0.00000 0.00000 -0.00002 -0.00002 2.23790 A3 2.39788 0.00000 0.00000 0.00003 0.00003 2.39791 A4 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A5 1.99660 0.00000 0.00000 0.00001 0.00001 1.99661 A6 2.01421 0.00000 0.00000 -0.00003 -0.00003 2.01419 A7 1.95868 0.00000 0.00000 0.00000 0.00000 1.95868 A8 2.07675 0.00000 0.00000 0.00000 0.00000 2.07674 A9 1.89990 0.00000 0.00000 0.00001 0.00001 1.89991 A10 1.49214 0.00000 0.00000 0.00000 0.00000 1.49213 A11 1.96032 0.00000 0.00000 0.00002 0.00002 1.96034 A12 2.07135 0.00000 0.00000 -0.00009 -0.00009 2.07127 A13 1.99363 0.00000 0.00000 0.00002 0.00002 1.99365 A14 2.04080 0.00000 0.00000 0.00002 0.00002 2.04082 A15 1.88544 0.00000 0.00000 0.00003 0.00003 1.88547 A16 1.64982 0.00000 0.00000 0.00001 0.00001 1.64983 A17 2.39277 0.00000 0.00000 -0.00004 -0.00004 2.39274 A18 2.24059 0.00000 0.00000 0.00003 0.00003 2.24062 A19 2.21574 0.00000 0.00000 0.00006 0.00006 2.21581 A20 1.93516 0.00000 0.00000 -0.00001 -0.00001 1.93515 A21 2.13180 0.00000 0.00000 -0.00006 -0.00006 2.13174 A22 2.25874 -0.00001 0.00000 -0.00002 -0.00002 2.25872 A23 1.89023 0.00000 0.00000 -0.00003 -0.00003 1.89020 A24 2.13263 0.00000 0.00000 0.00010 0.00010 2.13272 A25 2.03482 -0.00001 0.00000 -0.00023 -0.00023 2.03459 A26 2.03831 0.00000 0.00000 0.00031 0.00031 2.03863 A27 1.91800 0.00000 0.00000 0.00226 0.00226 1.92026 A28 1.90655 0.00000 0.00000 -0.00254 -0.00254 1.90401 A29 1.78768 0.00000 0.00000 0.00034 0.00034 1.78802 A30 1.93398 0.00000 0.00000 0.00003 0.00003 1.93402 A31 1.95583 0.00000 0.00000 0.00012 0.00012 1.95595 A32 1.95606 0.00000 0.00000 -0.00021 -0.00021 1.95585 A33 1.78642 0.00000 0.00000 -0.00025 -0.00025 1.78617 A34 1.92044 0.00000 0.00000 -0.00106 -0.00106 1.91938 A35 1.90438 0.00000 0.00000 0.00126 0.00126 1.90564 A36 1.95695 0.00000 0.00000 -0.00004 -0.00004 1.95691 A37 1.95605 0.00000 0.00000 0.00015 0.00015 1.95621 A38 1.93377 0.00000 0.00000 -0.00006 -0.00006 1.93371 D1 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D2 -1.95936 0.00000 0.00000 -0.00001 -0.00001 -1.95937 D3 2.09913 0.00000 0.00000 -0.00002 -0.00002 2.09911 D4 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12715 D5 1.19372 0.00000 0.00000 -0.00001 -0.00001 1.19371 D6 -1.03099 0.00000 0.00000 -0.00001 -0.00001 -1.03099 D7 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D8 -3.14093 0.00000 0.00000 0.00005 0.00005 -3.14087 D9 3.12520 0.00000 0.00000 0.00000 0.00000 3.12520 D10 -0.01265 0.00000 0.00000 0.00004 0.00004 -0.01261 D11 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D12 -1.99870 0.00000 0.00000 -0.00001 -0.00001 -1.99871 D13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 D14 1.99728 0.00000 0.00000 0.00002 0.00002 1.99730 D15 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D16 -2.22048 0.00000 0.00000 0.00003 0.00003 -2.22045 D17 -2.03933 0.00000 0.00000 0.00004 0.00004 -2.03929 D18 2.24776 0.00000 0.00000 0.00002 0.00002 2.24778 D19 0.02610 0.00000 0.00000 0.00004 0.00004 0.02614 D20 0.34806 0.00000 0.00000 -0.00050 -0.00050 0.34755 D21 -2.85406 0.00000 0.00000 0.00028 0.00028 -2.85378 D22 2.08557 0.00000 0.00000 -0.00052 -0.00052 2.08505 D23 -1.11655 0.00000 0.00000 0.00027 0.00027 -1.11628 D24 -1.92431 0.00000 0.00000 -0.00051 -0.00051 -1.92481 D25 1.15676 0.00000 0.00000 0.00028 0.00028 1.15704 D26 0.00297 0.00000 0.00000 -0.00001 -0.00001 0.00296 D27 3.14132 0.00000 0.00000 -0.00005 -0.00005 3.14127 D28 1.96599 0.00000 0.00000 0.00001 0.00001 1.96600 D29 -1.17884 0.00000 0.00000 -0.00003 -0.00003 -1.17887 D30 -2.09132 0.00000 0.00000 0.00009 0.00009 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0.00000659,-0.00000170,0.00000065,-0.00000090,-0.00000019,0.00000008,- 0.00000021,-0.00000078,-0.00000455,-0.00000897,0.00000280,-0.00000753, -0.00000450,-0.00000664,0.00000723,0.00000506,-0.00000325,0.00000527,0 .00000126,0.00000038,-0.00000223,0.00000468,-0.00000787,0.00000121,0.0 0000644,0.00000956,0.00000132,-0.00000195,-0.00000628,0.00000053,0.000 00441,-0.00000066,-0.00000015,-0.00000113,0.00000115,-0.00000232,-0.00 000353,-0.00000015,-0.00000799,-0.00000777,0.00001079,0.00000725,0.000 00453,-0.00000271,0.00000515,-0.00000074,0.00000275,-0.00000451,0.0000 0296,-0.00000082,-0.00000109,0.00000136,-0.00000009,0.00000294,0.00000 109,-0.00000023|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:36:51 2018.