Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7900. 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\ TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=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; ---------------------------------------------------------------------- TRIAL 4 extension optimisation to a minimum frozen transition state jj r115 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12182 2.44251 -0.47774 C 0.80984 1.53508 0.42448 C -1.25031 0.91868 0.88906 C -1.37849 2.06889 -0.19113 H 1.31548 2.0041 1.297 H -1.53485 1.1526 1.93963 C -1.66303 -0.50114 0.59928 C 1.74617 0.53695 -0.2016 O -2.05887 -1.3187 1.39475 O 2.31715 0.5839 -1.26167 O -1.57496 -0.77206 -0.7452 O 1.94372 -0.49242 0.69413 C 2.8403 -1.55787 0.27981 H 2.50844 -1.97288 -0.67706 H 3.85745 -1.16256 0.20021 H 2.74209 -2.28013 1.09784 C -1.95152 -2.11217 -1.16498 H -1.66672 -2.11513 -2.22292 H -1.39545 -2.85651 -0.58627 H -3.02955 -2.24053 -1.02901 H 0.36099 3.13997 -1.12177 H -2.36111 2.33967 -0.49687 The following ModRedundant input section has been read: B 2 3 F A 1 4 3 F A 2 1 4 F A 1 2 3 F A 2 3 4 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5828 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,21) 1.065 estimate D2E/DX2 ! ! R4 R(2,3) 2.2 Frozen ! ! R5 R(2,5) 1.1122 estimate D2E/DX2 ! ! R6 R(2,8) 1.505 estimate D2E/DX2 ! ! R7 R(3,4) 1.5831 estimate D2E/DX2 ! ! R8 R(3,6) 1.1133 estimate D2E/DX2 ! ! R9 R(3,7) 1.5067 estimate D2E/DX2 ! ! R10 R(4,22) 1.0641 estimate D2E/DX2 ! ! R11 R(7,9) 1.2074 estimate D2E/DX2 ! ! R12 R(7,11) 1.3743 estimate D2E/DX2 ! ! R13 R(8,10) 1.205 estimate D2E/DX2 ! ! R14 R(8,12) 1.3788 estimate D2E/DX2 ! ! R15 R(11,17) 1.4539 estimate D2E/DX2 ! ! R16 R(12,13) 1.4528 estimate D2E/DX2 ! ! R17 R(13,14) 1.0945 estimate D2E/DX2 ! ! R18 R(13,15) 1.0942 estimate D2E/DX2 ! ! R19 R(13,16) 1.0957 estimate D2E/DX2 ! ! R20 R(17,18) 1.0956 estimate D2E/DX2 ! ! R21 R(17,19) 1.0946 estimate D2E/DX2 ! ! R22 R(17,20) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,4) 105.654 Frozen ! ! A2 A(2,1,21) 116.9542 estimate D2E/DX2 ! ! A3 A(4,1,21) 137.3884 estimate D2E/DX2 ! ! A4 A(1,2,3) 74.3247 Frozen ! ! A5 A(1,2,5) 118.2295 estimate D2E/DX2 ! ! A6 A(1,2,8) 120.6167 estimate D2E/DX2 ! ! A7 A(5,2,8) 108.8561 estimate D2E/DX2 ! ! A8 A(2,3,4) 74.2264 Frozen ! ! A9 A(4,3,6) 118.0694 estimate D2E/DX2 ! ! A10 A(4,3,7) 122.0894 estimate D2E/DX2 ! ! A11 A(6,3,7) 108.028 estimate D2E/DX2 ! ! A12 A(1,4,3) 105.7943 Frozen ! ! A13 A(1,4,22) 137.0957 estimate D2E/DX2 ! ! A14 A(3,4,22) 117.1095 estimate D2E/DX2 ! ! A15 A(3,7,9) 126.9528 estimate D2E/DX2 ! ! A16 A(3,7,11) 110.8766 estimate D2E/DX2 ! ! A17 A(9,7,11) 122.1432 estimate D2E/DX2 ! ! A18 A(2,8,10) 129.4164 estimate D2E/DX2 ! ! A19 A(2,8,12) 108.3021 estimate D2E/DX2 ! ! A20 A(10,8,12) 122.1906 estimate D2E/DX2 ! ! A21 A(7,11,17) 116.5865 estimate D2E/DX2 ! ! A22 A(8,12,13) 116.7866 estimate D2E/DX2 ! ! A23 A(12,13,14) 109.8933 estimate D2E/DX2 ! ! A24 A(12,13,15) 109.2372 estimate D2E/DX2 ! ! A25 A(12,13,16) 102.4268 estimate D2E/DX2 ! ! A26 A(14,13,15) 110.8091 estimate D2E/DX2 ! ! A27 A(14,13,16) 112.0609 estimate D2E/DX2 ! ! A28 A(15,13,16) 112.074 estimate D2E/DX2 ! ! A29 A(11,17,18) 102.3544 estimate D2E/DX2 ! ! A30 A(11,17,19) 110.033 estimate D2E/DX2 ! ! A31 A(11,17,20) 109.1131 estimate D2E/DX2 ! ! A32 A(18,17,19) 112.125 estimate D2E/DX2 ! ! A33 A(18,17,20) 112.0737 estimate D2E/DX2 ! ! A34 A(19,17,20) 110.7971 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -106.9943 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 114.9366 estimate D2E/DX2 ! ! D3 D(21,1,2,5) 73.5593 estimate D2E/DX2 ! ! D4 D(21,1,2,8) -64.5098 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.2449 estimate D2E/DX2 ! ! D6 D(2,1,4,22) -179.9963 estimate D2E/DX2 ! ! D7 D(21,1,4,3) 179.0263 estimate D2E/DX2 ! ! D8 D(21,1,4,22) -0.7251 estimate D2E/DX2 ! ! D9 D(1,2,8,10) 31.2727 estimate D2E/DX2 ! ! D10 D(1,2,8,12) -152.1951 estimate D2E/DX2 ! ! D11 D(5,2,8,10) -110.2546 estimate D2E/DX2 ! ! D12 D(5,2,8,12) 66.2776 estimate D2E/DX2 ! ! D13 D(6,3,4,1) 107.4283 estimate D2E/DX2 ! ! D14 D(6,3,4,22) -72.7618 estimate D2E/DX2 ! ! D15 D(7,3,4,1) -114.1229 estimate D2E/DX2 ! ! D16 D(7,3,4,22) 65.687 estimate D2E/DX2 ! ! D17 D(4,3,7,9) -151.6043 estimate D2E/DX2 ! ! D18 D(4,3,7,11) 26.5045 estimate D2E/DX2 ! ! D19 D(6,3,7,9) -9.5918 estimate D2E/DX2 ! ! D20 D(6,3,7,11) 168.517 estimate D2E/DX2 ! ! D21 D(3,7,11,17) -179.7527 estimate D2E/DX2 ! ! D22 D(9,7,11,17) -1.5376 estimate D2E/DX2 ! ! D23 D(2,8,12,13) -179.1838 estimate D2E/DX2 ! ! D24 D(10,8,12,13) -2.3491 estimate D2E/DX2 ! ! D25 D(7,11,17,18) -172.5016 estimate D2E/DX2 ! ! D26 D(7,11,17,19) -53.1445 estimate D2E/DX2 ! ! D27 D(7,11,17,20) 68.6133 estimate D2E/DX2 ! ! D28 D(8,12,13,14) -54.9832 estimate D2E/DX2 ! ! D29 D(8,12,13,15) 66.7806 estimate D2E/DX2 ! ! D30 D(8,12,13,16) -174.2414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121818 2.442509 -0.477738 2 6 0 0.809838 1.535081 0.424478 3 6 0 -1.250310 0.918681 0.889063 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 1.315482 2.004104 1.297001 6 1 0 -1.534846 1.152597 1.939633 7 6 0 -1.663029 -0.501136 0.599281 8 6 0 1.746173 0.536953 -0.201604 9 8 0 -2.058868 -1.318697 1.394747 10 8 0 2.317147 0.583896 -1.261666 11 8 0 -1.574958 -0.772056 -0.745201 12 8 0 1.943716 -0.492417 0.694132 13 6 0 2.840301 -1.557871 0.279808 14 1 0 2.508436 -1.972876 -0.677062 15 1 0 3.857448 -1.162560 0.200210 16 1 0 2.742088 -2.280131 1.097844 17 6 0 -1.951515 -2.112172 -1.164978 18 1 0 -1.666716 -2.115131 -2.222922 19 1 0 -1.395450 -2.856511 -0.586265 20 1 0 -3.029548 -2.240528 -1.029014 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582847 0.000000 3 C 2.337454 2.200000 0.000000 4 C 1.341998 2.335098 1.583101 0.000000 5 H 2.325453 1.112185 2.815644 3.078342 0.000000 6 H 3.082889 2.817718 1.113272 2.324686 3.043421 7 C 3.492899 3.208085 1.506715 2.703835 3.954058 8 C 2.682683 1.504979 3.211570 3.480005 2.140991 9 O 4.626557 4.161123 2.432148 3.801793 4.736750 10 O 3.165049 2.453531 4.179051 4.124193 3.093073 11 O 3.537878 3.518279 2.373775 2.901130 4.498033 12 O 3.775381 2.338619 3.497285 4.287306 2.644002 13 C 5.034985 3.702710 4.820540 5.583308 4.005923 14 H 5.143306 4.050233 4.994199 5.628513 4.597438 15 H 5.412088 4.076210 5.558353 6.165259 4.206222 16 H 5.743496 4.329302 5.120082 6.128176 4.519905 17 C 4.956330 4.842923 3.727847 4.331051 5.803305 18 H 5.119029 5.144521 4.365989 4.660181 6.184777 19 H 5.451012 5.017069 4.055827 4.941252 5.875494 20 H 5.539823 5.577522 4.101866 4.690322 6.504348 21 H 1.065044 2.273323 3.402031 2.244788 2.837548 22 H 2.241736 3.398701 2.274619 1.064121 4.104622 6 7 8 9 10 6 H 0.000000 7 C 2.132559 0.000000 8 C 3.965980 3.652630 0.000000 9 O 2.584336 1.207419 4.524391 0.000000 10 O 5.040792 4.525729 1.204967 5.461309 0.000000 11 O 3.303669 1.374331 3.610944 2.261053 4.153773 12 O 4.044471 3.608003 1.378756 4.146599 2.263415 13 C 5.407733 4.636673 2.411879 5.030125 2.690167 14 H 5.741412 4.603933 2.665773 5.057728 2.629722 15 H 6.120652 5.574264 2.739942 6.037723 2.749494 16 H 5.548369 4.776866 3.258278 4.905272 3.735039 17 C 4.524482 2.406506 4.649608 2.682036 5.049714 18 H 5.293609 3.251126 4.771488 3.724999 4.907131 19 H 4.740521 2.650455 4.640405 2.594109 5.106461 20 H 4.749768 2.746671 5.586280 2.768864 6.051335 21 H 4.112904 4.507357 3.088870 5.662880 3.221743 22 H 2.833443 3.123945 4.495193 4.129552 5.055073 11 12 13 14 15 11 O 0.000000 12 O 3.811949 0.000000 13 C 4.600290 1.452832 0.000000 14 H 4.256845 2.095433 1.094515 0.000000 15 H 5.527870 2.086964 1.094164 1.801680 0.000000 16 H 4.930315 1.999075 1.095668 1.816395 1.816243 17 C 1.453932 4.610068 5.035491 4.488723 6.042314 18 H 1.998982 4.917076 5.185307 4.454416 6.106993 19 H 2.098198 4.287003 4.514216 4.003672 5.575030 20 H 2.086335 5.546034 6.052617 5.555608 7.078399 21 H 4.381050 4.358524 5.493731 5.563313 5.699526 22 H 3.219089 5.288737 6.545895 6.507151 7.170915 16 17 18 19 20 16 H 0.000000 17 C 5.213300 0.000000 18 H 5.521981 1.095612 0.000000 19 H 4.504183 1.094604 1.817106 0.000000 20 H 6.151170 1.094128 1.816164 1.801593 0.000000 21 H 6.322481 5.738858 5.739353 6.271329 6.360350 22 H 7.065997 4.520289 4.827699 5.285903 4.659204 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 -0.316163 2.429390 0.455002 2 6 0 -1.043047 1.371886 -0.471674 3 6 0 1.108698 1.115232 -0.851310 4 6 0 0.996099 2.275160 0.220183 5 1 0 -1.586910 1.743562 -1.367790 6 1 0 1.389916 1.389765 -1.892906 7 6 0 1.746342 -0.211673 -0.530495 8 6 0 -1.818775 0.230971 0.129591 9 8 0 2.306864 -0.952903 -1.301374 10 8 0 -2.430365 0.184153 1.166757 11 8 0 1.653381 -0.487730 0.812612 12 8 0 -1.802329 -0.820967 -0.761546 13 6 0 -2.519140 -2.022344 -0.369631 14 1 0 -2.158893 -2.370178 0.603610 15 1 0 -3.591203 -1.806654 -0.332863 16 1 0 -2.267039 -2.720733 -1.175352 17 6 0 2.236721 -1.741729 1.261077 18 1 0 1.915485 -1.788729 2.307481 19 1 0 1.839095 -2.572825 0.670034 20 1 0 3.325309 -1.684233 1.167337 21 1 0 -0.935858 3.036733 1.072603 22 1 0 1.905279 2.711514 0.559801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0972755 0.7196430 0.5512404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.597460814788 4.590882502127 0.859829487331 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 -1.971072872824 2.592488785997 -0.891333850409 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 2.095135277535 2.107483889954 -1.608742811478 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 1.882354041387 4.299430064648 0.416084755303 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 -2.998824709983 3.294853840751 -2.584749145093 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 2.626561316826 2.626274451772 -3.577074681680 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 3.300107980282 -0.400004359290 -1.002490070126 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 -3.436987071035 0.436471221590 0.244891439901 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 4.359340249225 -1.800725651221 -2.459240505796 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 -4.592724247694 0.347998419720 2.204850341917 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 3.124437570583 -0.921676683267 1.535614574291 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 -3.405907960742 -1.551403390722 -1.439113175980 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 -4.760484183881 -3.821676723490 -0.698502087499 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 -4.079716753658 -4.478986884441 1.140656746716 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 -6.786391016275 -3.414082111901 -0.629019185551 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 -4.284083547752 -5.141440896148 -2.221094015399 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 4.226790626518 -3.291390914472 2.383089253099 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 3.619742932008 -3.380207203124 4.360508044911 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 3.475385748319 -4.861933905010 1.266181107028 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 6.283923728016 -3.182739163751 2.205947232179 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 -1.768516088100 5.738594266777 2.026925871008 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 3.600455600459 5.124019246611 1.057871453694 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 418.4030045811 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) = -0.120936225558 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9969 ********************************************************************** 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 -- -1.18677 -1.18317 -1.12484 -1.12405 -1.05235 Alpha occ. eigenvalues -- -0.98194 -0.96492 -0.89257 -0.87322 -0.78065 Alpha occ. eigenvalues -- -0.75573 -0.70572 -0.65226 -0.64038 -0.62071 Alpha occ. eigenvalues -- -0.61562 -0.61239 -0.59516 -0.59247 -0.54655 Alpha occ. eigenvalues -- -0.53329 -0.52677 -0.52134 -0.51870 -0.48735 Alpha occ. eigenvalues -- -0.48323 -0.46303 -0.42475 -0.42047 -0.41858 Alpha occ. eigenvalues -- -0.40870 -0.38857 -0.36967 Alpha virt. eigenvalues -- -0.05356 0.01091 0.02443 0.03502 0.04410 Alpha virt. eigenvalues -- 0.04583 0.09304 0.10506 0.11146 0.12068 Alpha virt. eigenvalues -- 0.12851 0.12995 0.16343 0.16983 0.17778 Alpha virt. eigenvalues -- 0.18361 0.18884 0.19015 0.19067 0.19158 Alpha virt. eigenvalues -- 0.19309 0.20498 0.20640 0.20696 0.20942 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18677 -1.18317 -1.12484 -1.12405 -1.05235 1 1 C 1S 0.02220 -0.00519 -0.01446 0.03338 0.47604 2 1PX -0.01290 -0.00145 0.00508 0.01093 0.11798 3 1PY -0.01561 -0.00230 0.00080 -0.00877 -0.08390 4 1PZ -0.00156 0.00007 -0.00165 -0.00514 -0.08407 5 2 C 1S 0.08667 0.00386 0.03054 0.01409 0.35436 6 1PX -0.05159 -0.00057 -0.00986 0.01066 0.07366 7 1PY -0.05384 -0.00622 -0.04245 0.01008 0.04732 8 1PZ 0.04872 0.00137 -0.02464 0.00988 0.06398 9 3 C 1S -0.00246 0.08715 0.00809 0.02863 0.35218 10 1PX -0.00595 0.04706 -0.00455 -0.00384 -0.03260 11 1PY 0.00419 -0.08153 -0.00436 -0.00518 0.06107 12 1PZ 0.00318 -0.00387 0.00801 0.05121 0.09022 13 4 C 1S 0.00448 -0.00008 -0.00075 0.04376 0.47937 14 1PX -0.00645 0.00648 0.00407 -0.00710 -0.15265 15 1PY -0.00262 -0.00993 -0.00382 -0.01480 -0.05304 16 1PZ 0.00096 -0.00388 -0.00218 -0.00224 -0.03491 17 5 H 1S 0.02772 0.00118 0.02030 0.00165 0.12816 18 6 H 1S -0.00230 0.04179 -0.00090 -0.01099 0.12382 19 7 C 1S -0.02591 0.49207 0.01456 0.07881 0.13044 20 1PX -0.00955 0.14450 -0.01831 -0.07993 -0.05956 21 1PY 0.01215 -0.20977 0.00707 0.02746 0.11827 22 1PZ 0.00896 -0.12887 0.06633 0.34874 -0.00240 23 8 C 1S 0.48992 0.02755 0.08981 -0.01363 0.11839 24 1PX -0.16525 -0.00806 0.07014 -0.00635 0.08715 25 1PY -0.06649 -0.00508 -0.19815 0.04182 0.08303 26 1PZ 0.22904 0.01132 -0.28664 0.05003 -0.07552 27 9 O 1S -0.03755 0.65649 -0.06587 -0.32665 -0.04753 28 1PX 0.00845 -0.15303 0.00884 0.04633 -0.01569 29 1PY -0.01131 0.19811 -0.01640 -0.08279 0.03341 30 1PZ -0.01258 0.22792 -0.00137 -0.00072 -0.00350 31 10 O 1S 0.66441 0.03559 -0.31921 0.05284 -0.09080 32 1PX 0.16636 0.00904 -0.05172 0.01009 0.01688 33 1PY -0.00100 -0.00045 -0.05831 0.01208 0.02545 34 1PZ -0.29593 -0.01608 0.04378 -0.00660 -0.00532 35 11 O 1S -0.01059 0.24831 0.14078 0.75298 -0.06304 36 1PX -0.00338 0.05563 0.01226 0.07093 -0.03626 37 1PY 0.00309 -0.05436 -0.01707 -0.09398 0.09134 38 1PZ 0.00681 -0.14116 -0.02269 -0.11896 -0.06167 39 12 O 1S 0.23369 0.01596 0.75728 -0.14513 -0.01179 40 1PX -0.05419 -0.00280 -0.07648 0.01674 0.03568 41 1PY 0.04965 0.00300 0.00685 0.00131 0.08098 42 1PZ 0.13843 0.00836 0.15159 -0.02899 0.00273 43 13 C 1S 0.09660 0.00627 0.24753 -0.04947 -0.07754 44 1PX 0.02180 0.00163 0.08004 -0.01538 -0.00816 45 1PY 0.06924 0.00433 0.15065 -0.02956 -0.01252 46 1PZ 0.01400 0.00074 -0.03042 0.00606 0.00626 47 14 H 1S 0.04765 0.00317 0.09001 -0.01774 -0.03089 48 15 H 1S 0.04427 0.00274 0.08965 -0.01811 -0.03122 49 16 H 1S 0.02262 0.00164 0.08512 -0.01702 -0.03285 50 17 C 1S -0.00491 0.10215 0.04521 0.24463 -0.11402 51 1PX 0.00059 -0.01684 -0.01204 -0.06347 0.01374 52 1PY -0.00240 0.05074 0.02652 0.14361 -0.02768 53 1PZ 0.00282 -0.05603 -0.01288 -0.06944 0.00674 54 18 H 1S -0.00103 0.02447 0.01566 0.08441 -0.04780 55 19 H 1S -0.00236 0.05060 0.01663 0.08852 -0.04431 56 20 H 1S -0.00230 0.04566 0.01619 0.08834 -0.04439 57 21 H 1S 0.01136 -0.00195 -0.00823 0.00948 0.14956 58 22 H 1S -0.00008 0.00195 0.00033 0.01525 0.15266 6 7 8 9 10 O O O O O Eigenvalues -- -0.98194 -0.96492 -0.89257 -0.87322 -0.78065 1 1 C 1S -0.01712 0.28160 -0.16076 -0.21696 -0.27800 2 1PX 0.08962 0.07527 0.13890 -0.14317 0.22224 3 1PY 0.02764 0.00789 0.02923 -0.07955 -0.01531 4 1PZ 0.01247 -0.01422 0.01227 -0.05354 -0.01790 5 2 C 1S -0.29044 0.00241 -0.32375 0.27737 -0.13048 6 1PX 0.11261 0.06862 0.08516 -0.08333 -0.04821 7 1PY 0.09424 0.11541 -0.02306 -0.08986 -0.19222 8 1PZ -0.02061 0.03463 -0.05036 -0.02753 -0.03852 9 3 C 1S 0.21517 -0.13479 0.34280 0.29641 0.09158 10 1PX 0.06807 -0.07064 0.09164 0.04796 0.01215 11 1PY -0.03548 0.14754 0.00046 -0.12016 0.19212 12 1PZ 0.03877 0.00310 -0.00622 -0.06726 0.02882 13 4 C 1S 0.13862 0.21465 0.17871 -0.22410 0.31100 14 1PX 0.03000 -0.11515 0.10627 0.08932 0.19927 15 1PY -0.03240 0.05733 -0.05085 -0.10681 -0.00112 16 1PZ -0.02255 0.03384 -0.05942 -0.09674 -0.03360 17 5 H 1S -0.13206 -0.00880 -0.15011 0.14276 -0.06964 18 6 H 1S 0.08104 -0.04975 0.16921 0.15708 0.05962 19 7 C 1S 0.18886 -0.26244 0.10313 0.16887 -0.20706 20 1PX -0.06158 0.08692 -0.05137 -0.08400 0.04779 21 1PY 0.12116 -0.12499 0.16490 0.17049 -0.01155 22 1PZ 0.05758 -0.10964 -0.08929 -0.07130 -0.04848 23 8 C 1S -0.30257 -0.14177 -0.10736 0.15742 0.21953 24 1PX -0.11162 -0.03410 -0.07188 0.07854 0.01428 25 1PY -0.07115 0.01480 -0.17312 0.15691 -0.06145 26 1PZ 0.18622 0.08873 0.02922 -0.05056 -0.07376 27 9 O 1S -0.10613 0.15073 -0.11556 -0.16815 0.19619 28 1PX -0.01999 0.03273 -0.02003 -0.04258 0.07196 29 1PY 0.04282 -0.05348 0.05853 0.07586 -0.06276 30 1PZ 0.01076 -0.02523 -0.01749 -0.00302 -0.09834 31 10 O 1S 0.16348 0.05433 0.11635 -0.12897 -0.18261 32 1PX -0.03891 -0.01678 -0.02848 0.03749 0.05501 33 1PY -0.03523 -0.00338 -0.05341 0.04623 -0.04459 34 1PZ 0.05757 0.03432 0.02363 -0.04575 -0.13071 35 11 O 1S 0.01943 -0.07753 -0.17716 -0.17242 0.16924 36 1PX -0.05038 0.08324 0.03510 0.01586 0.00158 37 1PY 0.15192 -0.23642 -0.07122 -0.03617 -0.03396 38 1PZ -0.14109 0.23505 0.06306 0.00244 0.19155 39 12 O 1S -0.02868 -0.03654 0.17476 -0.21539 -0.22528 40 1PX -0.11651 -0.07183 0.04121 -0.02558 0.00483 41 1PY -0.33212 -0.20398 0.08347 -0.02618 0.19599 42 1PZ -0.03549 -0.02525 0.00373 0.01609 0.15125 43 13 C 1S 0.41104 0.28235 -0.31554 0.30052 0.13597 44 1PX 0.02038 0.00794 0.03837 -0.05485 -0.09943 45 1PY 0.00915 -0.00482 0.07378 -0.09444 -0.10425 46 1PZ -0.02927 -0.01804 -0.00825 0.02479 0.10420 47 14 H 1S 0.17115 0.11976 -0.15140 0.15451 0.11648 48 15 H 1S 0.17263 0.12090 -0.15529 0.15631 0.10998 49 16 H 1S 0.19176 0.13463 -0.16078 0.15394 0.04681 50 17 C 1S -0.24484 0.43498 0.33217 0.26800 -0.10499 51 1PX 0.01116 -0.00990 0.03095 0.03463 -0.05943 52 1PY -0.01618 0.00961 -0.06726 -0.07853 0.11747 53 1PZ -0.00964 0.02619 0.04194 0.03490 0.01381 54 18 H 1S -0.11400 0.20714 0.16928 0.13739 -0.03593 55 19 H 1S -0.10179 0.18475 0.15823 0.13621 -0.09117 56 20 H 1S -0.10292 0.18771 0.16310 0.13667 -0.08001 57 21 H 1S -0.02189 0.10881 -0.10382 -0.09851 -0.21574 58 22 H 1S 0.06729 0.07005 0.10996 -0.10508 0.23911 11 12 13 14 15 O O O O O Eigenvalues -- -0.75573 -0.70572 -0.65226 -0.64038 -0.62071 1 1 C 1S -0.10658 0.28644 0.02285 -0.02762 -0.03378 2 1PX -0.10451 -0.12717 -0.04481 0.03291 0.12537 3 1PY -0.09492 0.12259 0.11697 -0.19299 -0.04043 4 1PZ -0.12601 0.13328 0.20623 -0.07834 -0.00046 5 2 C 1S 0.21240 -0.22087 -0.08232 -0.05793 0.03211 6 1PX 0.03515 0.10402 -0.17161 0.18876 0.04155 7 1PY 0.09334 0.04292 -0.17059 -0.09052 -0.13362 8 1PZ -0.08950 0.12719 0.17729 0.26137 0.01101 9 3 C 1S 0.26785 0.13598 -0.06729 0.07672 -0.07836 10 1PX -0.03411 0.05406 0.15665 -0.10051 -0.07298 11 1PY 0.09928 -0.13817 -0.13466 0.06490 -0.12049 12 1PZ -0.13893 -0.17266 -0.01303 0.09659 0.02504 13 4 C 1S -0.11929 -0.22690 0.08299 -0.06478 0.05074 14 1PX 0.02066 -0.21155 0.18778 -0.13944 -0.04009 15 1PY -0.11102 0.00440 0.13274 -0.18772 0.05340 16 1PZ -0.15777 0.01574 0.17288 -0.10342 0.08877 17 5 H 1S 0.15333 -0.18886 -0.12006 -0.24720 -0.03286 18 6 H 1S 0.21369 0.14811 -0.02294 -0.02541 -0.08625 19 7 C 1S -0.20930 0.00118 0.06836 -0.07549 0.07638 20 1PX -0.01380 -0.06435 0.02297 -0.07215 -0.19999 21 1PY 0.08103 0.14326 0.12615 -0.03395 -0.11125 22 1PZ -0.15799 -0.18500 -0.13728 0.11146 -0.16458 23 8 C 1S -0.17065 0.07099 0.13582 0.10223 -0.03106 24 1PX 0.00185 -0.02840 0.06666 0.21837 0.25695 25 1PY 0.10518 -0.21903 0.30326 0.00805 -0.02915 26 1PZ 0.03806 0.01343 0.10326 0.23615 -0.02875 27 9 O 1S 0.19355 -0.00985 -0.09024 0.17707 -0.15764 28 1PX 0.05119 -0.04476 -0.03820 0.06229 -0.30875 29 1PY -0.02441 0.10025 0.17680 -0.19305 0.06192 30 1PZ -0.18196 -0.12364 -0.03121 -0.07453 0.03243 31 10 O 1S 0.18171 -0.13938 -0.17752 -0.20501 0.21639 32 1PX -0.06013 0.05293 0.17850 0.34528 0.04623 33 1PY 0.05907 -0.13177 0.25425 0.01277 -0.03727 34 1PZ 0.12589 -0.10333 -0.13064 -0.07165 0.30464 35 11 O 1S 0.25080 0.13568 0.05787 -0.00510 0.00018 36 1PX -0.01818 -0.03097 0.03115 -0.09925 -0.22607 37 1PY -0.07642 -0.06055 -0.00868 0.08065 -0.24361 38 1PZ 0.33004 0.24518 0.18096 -0.10396 0.07650 39 12 O 1S 0.16964 -0.13267 0.09907 0.00914 0.06936 40 1PX -0.00375 -0.00054 -0.00468 0.15772 0.35470 41 1PY -0.17844 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-0.54655 1 1 C 1S 0.04031 0.00755 0.05659 -0.02643 0.00701 2 1PX -0.07270 -0.04513 -0.21011 -0.19390 0.30912 3 1PY 0.06555 -0.01191 0.21423 0.10830 0.14256 4 1PZ 0.13466 -0.00259 0.16606 0.01954 -0.03965 5 2 C 1S -0.01874 0.03064 -0.08170 0.14304 -0.06570 6 1PX -0.04735 0.02581 -0.06732 -0.08717 -0.10257 7 1PY -0.07935 -0.02306 -0.06361 0.18726 0.02304 8 1PZ 0.02183 0.04025 0.02373 -0.19475 -0.30600 9 3 C 1S -0.00269 -0.01465 0.17580 -0.04844 -0.01562 10 1PX 0.05377 0.05183 0.04886 0.05720 -0.01986 11 1PY -0.14281 0.07524 0.19226 -0.04289 -0.05273 12 1PZ 0.12751 -0.02901 -0.28946 -0.01306 -0.19589 13 4 C 1S -0.01901 -0.01485 -0.03497 0.04083 -0.00567 14 1PX 0.07083 0.02707 0.18239 0.29472 -0.29068 15 1PY -0.01225 -0.00630 0.07785 0.12683 0.15126 16 1PZ 0.08595 -0.02126 -0.06192 0.05425 0.04113 17 5 H 1S -0.02276 -0.02006 -0.04618 0.25232 0.18338 18 6 H 1S -0.09230 0.03039 0.31266 -0.01234 0.10945 19 7 C 1S -0.03547 0.00445 -0.12424 0.01054 -0.00527 20 1PX -0.08639 0.32581 -0.02704 -0.05556 -0.04613 21 1PY 0.22307 0.08548 -0.14182 0.02224 -0.00561 22 1PZ 0.09320 0.02843 0.12820 -0.00498 0.00022 23 8 C 1S -0.03387 -0.02174 0.02365 -0.05553 0.03075 24 1PX 0.08303 0.21508 0.05549 0.02486 -0.20100 25 1PY 0.02187 -0.07128 0.04269 -0.15070 -0.02060 26 1PZ -0.10497 0.02529 -0.01995 0.11265 -0.00904 27 9 O 1S 0.32018 -0.10223 0.08504 0.03390 0.01843 28 1PX 0.18378 0.22314 0.05912 -0.02619 -0.04113 29 1PY -0.13598 0.19604 -0.26229 -0.01392 -0.02652 30 1PZ -0.29316 0.14963 0.01263 -0.06038 -0.06146 31 10 O 1S 0.18697 0.11803 0.03693 -0.06747 -0.10580 32 1PX -0.09218 0.09704 0.02305 0.09349 -0.09063 33 1PY 0.02178 -0.07170 0.06322 -0.18175 0.02168 34 1PZ 0.20169 0.21827 0.05286 -0.01221 -0.30440 35 11 O 1S 0.12299 -0.04134 -0.07469 0.03519 0.04289 36 1PX -0.15736 0.43941 -0.01098 -0.11855 -0.01375 37 1PY 0.40951 0.07378 -0.18480 0.06026 0.10784 38 1PZ 0.02066 0.06148 -0.23756 0.00198 -0.02540 39 12 O 1S 0.06276 0.03318 0.05513 -0.11076 0.00388 40 1PX 0.14743 0.30358 0.13517 0.04409 0.15400 41 1PY 0.16679 0.01137 0.06755 -0.26181 -0.01519 42 1PZ -0.10042 0.07591 -0.08838 0.34371 -0.06869 43 13 C 1S 0.04480 0.02559 0.02299 -0.04449 -0.00257 44 1PX -0.05969 0.14485 0.01953 0.28962 0.32063 45 1PY -0.16957 -0.17224 -0.14420 0.14786 -0.28084 46 1PZ 0.01184 0.12117 -0.03399 0.25328 -0.10562 47 14 H 1S 0.05476 0.15222 0.02798 0.15789 0.07013 48 15 H 1S 0.04234 -0.09837 -0.01908 -0.19094 -0.26188 49 16 H 1S 0.08148 0.04967 0.09524 -0.17052 0.23672 50 17 C 1S 0.08012 -0.02533 -0.01822 0.01459 0.00740 51 1PX 0.11818 0.28399 -0.04432 -0.05900 0.12210 52 1PY -0.20140 0.23376 -0.10116 -0.08541 -0.03092 53 1PZ 0.22513 -0.01727 -0.31247 0.06190 0.03389 54 18 H 1S 0.16956 -0.08640 -0.20062 0.06272 0.00277 55 19 H 1S 0.03768 -0.19260 0.16491 0.04421 -0.02224 56 20 H 1S 0.10326 0.17997 -0.02582 -0.03716 0.08686 57 21 H 1S 0.12548 0.01543 0.26081 0.11006 -0.08262 58 22 H 1S 0.04524 0.00254 0.09360 0.24128 -0.12885 21 22 23 24 25 O O O O O Eigenvalues -- -0.53329 -0.52677 -0.52134 -0.51870 -0.48735 1 1 C 1S -0.01719 -0.00529 -0.00953 -0.00233 0.00503 2 1PX 0.12482 -0.12863 0.29092 0.08504 -0.09287 3 1PY 0.01607 0.05351 0.07530 0.05328 -0.11326 4 1PZ 0.04877 -0.06566 -0.00523 0.01603 -0.18466 5 2 C 1S 0.03499 0.02395 0.03198 -0.03693 0.00496 6 1PX -0.00868 0.08465 -0.08010 -0.04728 0.09314 7 1PY -0.12010 0.13624 -0.10846 -0.14704 0.21022 8 1PZ -0.03128 -0.10308 -0.15089 0.08137 0.11604 9 3 C 1S 0.00662 -0.01189 -0.05830 0.01046 -0.10343 10 1PX -0.06600 -0.06374 0.04215 -0.03303 0.01651 11 1PY -0.17995 0.11466 -0.09087 0.21128 0.07319 12 1PZ -0.09939 -0.08403 -0.27153 -0.29078 -0.10934 13 4 C 1S 0.01016 -0.00281 -0.00756 -0.00512 0.00728 14 1PX -0.04846 0.12448 -0.21901 -0.08289 0.08488 15 1PY 0.11073 0.05746 0.21492 0.08183 0.08407 16 1PZ 0.13985 -0.07549 0.14075 -0.04245 -0.02923 17 5 H 1S 0.01059 0.08236 0.10885 -0.09191 -0.04796 18 6 H 1S 0.02692 0.06156 0.14588 0.23950 0.04017 19 7 C 1S -0.01014 -0.00326 -0.01812 -0.03371 -0.06690 20 1PX -0.30968 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Eigenvalues -- -0.48323 -0.46303 -0.42475 -0.42047 -0.41858 1 1 C 1S -0.00949 -0.02721 0.00893 -0.00590 0.00570 2 1PX 0.05572 0.04224 -0.04664 0.00152 0.01085 3 1PY 0.10623 0.27251 0.20513 0.03651 -0.01383 4 1PZ 0.00956 0.23963 -0.29676 0.00379 -0.01047 5 2 C 1S -0.06268 -0.10905 -0.09837 0.00699 -0.00546 6 1PX -0.05628 -0.18719 -0.05319 0.02088 -0.01511 7 1PY 0.10260 -0.16901 0.16175 -0.02035 0.02884 8 1PZ -0.20469 -0.28503 0.00956 -0.03944 0.00293 9 3 C 1S 0.04361 0.09667 -0.08309 0.00892 -0.00704 10 1PX 0.02047 -0.04358 0.08176 -0.02929 0.04228 11 1PY -0.07727 0.22442 0.13953 -0.00941 -0.00450 12 1PZ 0.11299 0.32672 0.05705 0.01282 -0.00587 13 4 C 1S 0.00136 0.03088 0.02259 -0.00135 -0.00362 14 1PX -0.05678 -0.09042 -0.02087 0.00206 -0.01373 15 1PY -0.01482 -0.29263 0.16124 0.00966 -0.00296 16 1PZ -0.02952 -0.22694 -0.33086 -0.01300 0.01322 17 5 H 1S 0.14342 0.14534 -0.00919 0.01375 0.00817 18 6 H 1S -0.07070 -0.14704 -0.05233 -0.01201 0.00608 19 7 C 1S 0.06259 -0.04637 0.01933 0.00046 0.00454 20 1PX -0.05547 0.03467 -0.02119 0.00017 0.02013 21 1PY 0.06087 -0.05983 0.01835 0.00106 0.01929 22 1PZ 0.09670 -0.10297 0.00941 -0.00250 0.00601 23 8 C 1S -0.08498 0.01891 0.01612 -0.00261 -0.00203 24 1PX -0.03157 0.05650 0.01936 0.02095 0.00233 25 1PY 0.05666 0.02968 -0.00800 -0.01044 -0.00611 26 1PZ 0.19984 0.00806 -0.02195 0.01780 0.00212 27 9 O 1S 0.08307 -0.07692 0.01670 -0.00103 0.00291 28 1PX 0.09253 -0.14639 -0.09555 0.05129 -0.38328 29 1PY -0.15479 0.08329 0.23698 0.01840 -0.23306 30 1PZ -0.05694 0.15548 -0.37852 0.03042 -0.07771 31 10 O 1S -0.12653 0.00896 0.01970 -0.00359 0.00052 32 1PX 0.29569 0.13523 0.13382 -0.34680 -0.01450 33 1PY 0.13237 0.05575 0.45949 0.14812 0.04987 34 1PZ -0.14957 0.09331 0.18818 -0.22248 -0.00103 35 11 O 1S -0.12781 0.08911 -0.01755 0.00176 -0.00356 36 1PX 0.11739 -0.10744 0.02893 -0.06245 0.66469 37 1PY -0.18738 0.12714 -0.08921 -0.02570 0.34655 38 1PZ -0.11773 0.21015 -0.21939 0.00619 0.11611 39 12 O 1S 0.19433 -0.02132 -0.02325 0.00336 -0.00040 40 1PX 0.20490 -0.01971 -0.05882 0.64044 0.06071 41 1PY 0.04500 -0.05268 0.10176 -0.27934 -0.01552 42 1PZ -0.32814 0.01944 0.28083 0.31077 0.05866 43 13 C 1S -0.00411 0.00698 0.01397 -0.00078 0.00045 44 1PX -0.20511 0.00105 0.00763 -0.25676 -0.02695 45 1PY -0.01299 0.06451 -0.03669 0.11290 0.00477 46 1PZ 0.33030 0.00745 -0.07906 -0.12220 -0.02032 47 14 H 1S 0.18017 -0.00748 -0.05563 -0.21765 -0.02755 48 15 H 1S 0.16270 0.01116 -0.01724 0.25387 0.02441 49 16 H 1S -0.22050 -0.03375 0.07341 -0.03633 0.00465 50 17 C 1S 0.00466 -0.00745 0.01317 -0.00039 0.00058 51 1PX -0.10331 0.08216 0.00170 0.02350 -0.26552 52 1PY 0.17137 -0.09453 0.01955 0.01061 -0.13351 53 1PZ 0.11875 -0.13444 0.05747 -0.00192 -0.04285 54 18 H 1S 0.10774 -0.12119 0.04807 -0.00800 0.03799 55 19 H 1S -0.12068 0.09305 -0.04686 -0.01497 0.21166 56 20 H 1S -0.08018 0.06977 -0.00219 0.02305 -0.25147 57 21 H 1S 0.02341 0.21270 -0.01606 0.01583 -0.01424 58 22 H 1S -0.05293 -0.21060 -0.03819 0.00001 -0.00776 31 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0.00000 0.83206 58 22 H 1S 0.00000 0.00000 0.83674 Gross orbital populations: 1 1 1 C 1S 1.12781 2 1PX 0.98504 3 1PY 0.99894 4 1PZ 1.00591 5 2 C 1S 1.18956 6 1PX 0.95317 7 1PY 0.98151 8 1PZ 1.05095 9 3 C 1S 1.19161 10 1PX 0.95202 11 1PY 0.97553 12 1PZ 1.07633 13 4 C 1S 1.12618 14 1PX 1.02546 15 1PY 0.97664 16 1PZ 0.98064 17 5 H 1S 0.82689 18 6 H 1S 0.82491 19 7 C 1S 1.09944 20 1PX 0.72148 21 1PY 0.82712 22 1PZ 0.75395 23 8 C 1S 1.10002 24 1PX 0.73730 25 1PY 0.80129 26 1PZ 0.76158 27 9 O 1S 1.85153 28 1PX 1.48434 29 1PY 1.56165 30 1PZ 1.60486 31 10 O 1S 1.85061 32 1PX 1.48882 33 1PY 1.78725 34 1PZ 1.36283 35 11 O 1S 1.84928 36 1PX 1.73162 37 1PY 1.45169 38 1PZ 1.38410 39 12 O 1S 1.84990 40 1PX 1.70016 41 1PY 1.32698 42 1PZ 1.55168 43 13 C 1S 1.10493 44 1PX 1.06596 45 1PY 0.86729 46 1PZ 1.13758 47 14 H 1S 0.85019 48 15 H 1S 0.85362 49 16 H 1S 0.84039 50 17 C 1S 1.10522 51 1PX 1.09780 52 1PY 0.87757 53 1PZ 1.09812 54 18 H 1S 0.84106 55 19 H 1S 0.84954 56 20 H 1S 0.85337 57 21 H 1S 0.83206 58 22 H 1S 0.83674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.175189 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826886 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824914 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 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6.416692 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.428727 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 4.175750 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850194 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 0.840388 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.178703 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841059 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 0.849540 0.000000 0.000000 0.000000 20 H 0.000000 0.853370 0.000000 0.000000 21 H 0.000000 0.000000 0.832058 0.000000 22 H 0.000000 0.000000 0.000000 0.836742 Mulliken charges: 1 1 C -0.117702 2 C -0.175189 3 C -0.195490 4 C -0.108912 5 H 0.173114 6 H 0.175086 7 C 0.598008 8 C 0.599809 9 O -0.502385 10 O -0.489496 11 O -0.416692 12 O -0.428727 13 C -0.175750 14 H 0.149806 15 H 0.146379 16 H 0.159612 17 C -0.178703 18 H 0.158941 19 H 0.150460 20 H 0.146630 21 H 0.167942 22 H 0.163258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050241 2 C -0.002075 3 C -0.020404 4 C 0.054346 7 C 0.598008 8 C 0.599809 9 O -0.502385 10 O -0.489496 11 O -0.416692 12 O -0.428727 13 C 0.280047 17 C 0.277329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1164 Y= 0.4759 Z= 0.0882 Tot= 0.4978 N-N= 4.184030045811D+02 E-N=-7.528401629647D+02 KE=-3.927586616450D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186765 -0.971470 2 O -1.183171 -0.971601 3 O -1.124845 -0.919089 4 O -1.124049 -0.921141 5 O -1.052346 -1.042260 6 O -0.981937 -0.921587 7 O -0.964917 -0.912113 8 O -0.892566 -0.880314 9 O -0.873225 -0.849426 10 O -0.780653 -0.727030 11 O -0.755726 -0.676087 12 O -0.705724 -0.655389 13 O -0.652261 -0.563756 14 O -0.640380 -0.555860 15 O -0.620714 -0.506483 16 O -0.615618 -0.487810 17 O -0.612392 -0.504436 18 O -0.595156 -0.554339 19 O -0.592468 -0.534583 20 O -0.546547 -0.504076 21 O -0.533286 -0.474128 22 O -0.526774 -0.459720 23 O -0.521343 -0.455565 24 O -0.518703 -0.466840 25 O -0.487346 -0.411718 26 O -0.483229 -0.400747 27 O -0.463030 -0.429591 28 O -0.424751 -0.313957 29 O -0.420473 -0.284281 30 O -0.418582 -0.284140 31 O -0.408705 -0.261081 32 O -0.388575 -0.358585 33 O -0.369670 -0.378729 34 V -0.053560 -0.309543 35 V 0.010906 -0.285085 36 V 0.024430 -0.207017 37 V 0.035022 -0.212825 38 V 0.044104 -0.204263 39 V 0.045830 -0.203160 40 V 0.093036 -0.231265 41 V 0.105057 -0.182557 42 V 0.111462 -0.173693 43 V 0.120681 -0.175376 44 V 0.128514 -0.113905 45 V 0.129952 -0.143444 46 V 0.163434 -0.083377 47 V 0.169834 -0.062866 48 V 0.177779 -0.247683 49 V 0.183610 -0.252225 50 V 0.188842 -0.249740 51 V 0.190147 -0.250421 52 V 0.190672 -0.246619 53 V 0.191583 -0.234002 54 V 0.193086 -0.232821 55 V 0.204980 -0.269372 56 V 0.206400 -0.269722 57 V 0.206956 -0.247033 58 V 0.209421 -0.221822 Total kinetic energy from orbitals=-3.927586616450D+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 0.017866031 -0.041083207 0.035945489 2 6 -0.068106170 0.004645909 -0.010777696 3 6 0.044001261 0.036789813 -0.036178271 4 6 0.023286783 -0.039956563 0.035658503 5 1 -0.016753605 -0.003996063 -0.005316503 6 1 0.012048152 0.004915748 -0.012133524 7 6 0.012852518 0.021592967 -0.006273226 8 6 -0.020775661 0.006566835 0.006918801 9 8 0.000084060 -0.001430655 0.002634141 10 8 0.000424611 0.000866783 -0.002820649 11 8 0.001087229 0.000584613 0.000342582 12 8 -0.001835546 0.001232045 -0.000051574 13 6 0.000203016 0.000389587 -0.000054209 14 1 0.000001588 -0.000063053 -0.000029344 15 1 0.000039996 -0.000072392 -0.000038222 16 1 -0.000038371 0.000036491 -0.000056948 17 6 -0.000057452 0.000497208 -0.000200235 18 1 -0.000045346 -0.000149234 0.000088343 19 1 -0.000002801 0.000007587 -0.000004552 20 1 0.000038859 -0.000067714 0.000013587 21 1 -0.004693938 0.003620816 -0.003237773 22 1 0.000374785 0.005072480 -0.004428721 ------------------------------------------------------------------- Cartesian Forces: Max 0.068106170 RMS 0.016530523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.078500147 RMS 0.013157457 Search for a local minimum. Step number 1 out of a maximum of 96 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 0.00677 0.00700 0.00978 Eigenvalues --- 0.00993 0.01090 0.01099 0.01495 0.01570 Eigenvalues --- 0.01891 0.01973 0.02031 0.02430 0.10259 Eigenvalues --- 0.10266 0.10929 0.10930 0.14124 0.14244 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22620 0.22624 Eigenvalues --- 0.24973 0.24992 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29092 0.31683 0.31861 0.32256 Eigenvalues --- 0.32370 0.34166 0.34172 0.34286 0.34296 Eigenvalues --- 0.34336 0.34340 0.37734 0.37864 0.37876 Eigenvalues --- 0.37983 0.49330 0.50153 1.01182 1.02366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.78685644D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.31741333 RMS(Int)= 0.00890857 Iteration 2 RMS(Cart)= 0.02087668 RMS(Int)= 0.00177426 Iteration 3 RMS(Cart)= 0.00012503 RMS(Int)= 0.00177320 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00177320 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99115 -0.05404 0.00000 -0.13185 -0.13185 2.85930 R2 2.53601 -0.02134 0.00000 0.07149 0.07150 2.60751 R3 2.01264 0.00220 0.00000 0.00541 0.00541 2.01806 R4 4.15740 -0.07850 0.00000 0.00000 0.00000 4.15740 R5 2.10172 -0.01347 0.00000 -0.03832 -0.03832 2.06340 R6 2.84400 -0.02122 0.00000 -0.06126 -0.06126 2.78274 R7 2.99163 -0.05397 0.00000 -0.13194 -0.13193 2.85969 R8 2.10378 -0.01350 0.00000 -0.03851 -0.03851 2.06526 R9 2.84728 -0.02299 0.00000 -0.06670 -0.06670 2.78058 R10 2.01090 0.00222 0.00000 0.00544 0.00544 2.01634 R11 2.28169 0.00268 0.00000 0.00257 0.00257 2.28427 R12 2.59711 -0.00034 0.00000 -0.00064 -0.00064 2.59647 R13 2.27706 0.00272 0.00000 0.00258 0.00258 2.27964 R14 2.60547 -0.00152 0.00000 -0.00292 -0.00292 2.60256 R15 2.74753 -0.00022 0.00000 -0.00054 -0.00054 2.74699 R16 2.74545 -0.00003 0.00000 -0.00009 -0.00009 2.74537 R17 2.06833 0.00005 0.00000 0.00013 0.00013 2.06847 R18 2.06767 0.00001 0.00000 0.00004 0.00004 2.06771 R19 2.07051 -0.00006 0.00000 -0.00017 -0.00017 2.07034 R20 2.07041 -0.00010 0.00000 -0.00026 -0.00026 2.07014 R21 2.06850 -0.00001 0.00000 -0.00002 -0.00002 2.06848 R22 2.06760 -0.00003 0.00000 -0.00008 -0.00008 2.06753 A1 1.84401 -0.00520 0.00000 0.00000 0.00000 1.84401 A2 2.04124 0.00902 0.00000 0.03413 0.03407 2.07531 A3 2.39788 -0.00383 0.00000 -0.03429 -0.03433 2.36355 A4 1.29721 0.00509 0.00000 0.00000 0.00000 1.29721 A5 2.06349 -0.00257 0.00000 0.01490 0.00807 2.07157 A6 2.10516 -0.00688 0.00000 -0.00450 -0.00983 2.09533 A7 1.89990 0.01348 0.00000 0.11125 0.10645 2.00634 A8 1.29549 0.00460 0.00000 0.00000 0.00000 1.29550 A9 2.06070 -0.00364 0.00000 0.00999 0.00290 2.06360 A10 2.13086 -0.00512 0.00000 0.00226 -0.00330 2.12756 A11 1.88544 0.01293 0.00000 0.10879 0.10374 1.98918 A12 1.84646 -0.00448 0.00000 0.00000 0.00000 1.84646 A13 2.39277 -0.00417 0.00000 -0.03413 -0.03421 2.35856 A14 2.04395 0.00865 0.00000 0.03406 0.03397 2.07792 A15 2.21574 -0.00051 0.00000 -0.00163 -0.00174 2.21400 A16 1.93516 -0.00123 0.00000 -0.00420 -0.00430 1.93086 A17 2.13180 0.00177 0.00000 0.00661 0.00651 2.13831 A18 2.25874 -0.00062 0.00000 -0.00199 -0.00203 2.25671 A19 1.89023 -0.00132 0.00000 -0.00451 -0.00455 1.88568 A20 2.13263 0.00197 0.00000 0.00733 0.00730 2.13993 A21 2.03482 0.00013 0.00000 0.00048 0.00048 2.03530 A22 2.03831 -0.00071 0.00000 -0.00257 -0.00257 2.03574 A23 1.91800 0.00004 0.00000 0.00019 0.00019 1.91819 A24 1.90655 0.00016 0.00000 0.00088 0.00088 1.90743 A25 1.78768 -0.00007 0.00000 -0.00043 -0.00043 1.78726 A26 1.93398 -0.00005 0.00000 -0.00019 -0.00019 1.93379 A27 1.95583 -0.00005 0.00000 -0.00042 -0.00042 1.95541 A28 1.95606 -0.00001 0.00000 0.00001 0.00001 1.95607 A29 1.78642 0.00024 0.00000 0.00135 0.00135 1.78777 A30 1.92044 -0.00008 0.00000 -0.00047 -0.00047 1.91997 A31 1.90438 0.00007 0.00000 0.00037 0.00037 1.90475 A32 1.95695 -0.00009 0.00000 -0.00048 -0.00048 1.95647 A33 1.95606 -0.00005 0.00000 -0.00012 -0.00012 1.95593 A34 1.93377 -0.00007 0.00000 -0.00050 -0.00050 1.93327 D1 -1.86740 0.00421 0.00000 0.07379 0.07241 -1.79499 D2 2.00602 -0.00709 0.00000 -0.14951 -0.14857 1.85745 D3 1.28385 0.00521 0.00000 0.08695 0.08600 1.36986 D4 -1.12591 -0.00610 0.00000 -0.13635 -0.13498 -1.26088 D5 -0.00427 0.00079 0.00000 -0.00007 -0.00002 -0.00430 D6 -3.14153 0.00135 0.00000 0.02137 0.02098 -3.12055 D7 3.12460 -0.00041 0.00000 -0.01670 -0.01631 3.10829 D8 -0.01266 0.00016 0.00000 0.00474 0.00469 -0.00796 D9 0.54581 0.00244 0.00000 0.08279 0.08531 0.63112 D10 -2.65631 0.00308 0.00000 0.09876 0.10125 -2.55506 D11 -1.92431 -0.00281 0.00000 -0.09093 -0.09342 -2.01772 D12 1.15676 -0.00216 0.00000 -0.07496 -0.07748 1.07928 D13 1.87498 -0.00407 0.00000 -0.05864 -0.05709 1.81789 D14 -1.26993 -0.00453 0.00000 -0.07522 -0.07421 -1.34415 D15 -1.99182 0.00736 0.00000 0.16886 0.16786 -1.82396 D16 1.14645 0.00690 0.00000 0.15228 0.15073 1.29718 D17 -2.64599 -0.00315 0.00000 -0.10166 -0.10427 -2.75026 D18 0.46259 -0.00209 0.00000 -0.07469 -0.07735 0.38524 D19 -0.16741 0.00211 0.00000 0.07530 0.07796 -0.08945 D20 2.94118 0.00317 0.00000 0.10227 0.10488 3.04605 D21 -3.13728 -0.00033 0.00000 -0.00956 -0.00960 3.13631 D22 -0.02684 0.00063 0.00000 0.01572 0.01577 -0.01107 D23 -3.12735 -0.00002 0.00000 -0.00240 -0.00243 -3.12978 D24 -0.04100 0.00047 0.00000 0.01183 0.01186 -0.02914 D25 -3.01072 0.00003 0.00000 0.00006 0.00006 -3.01066 D26 -0.92755 0.00002 0.00000 0.00001 0.00001 -0.92753 D27 1.19753 -0.00007 0.00000 -0.00066 -0.00066 1.19686 D28 -0.95964 -0.00005 0.00000 -0.00033 -0.00033 -0.95997 D29 1.16554 0.00001 0.00000 0.00012 0.00012 1.16566 D30 -3.04109 0.00004 0.00000 0.00030 0.00030 -3.04079 Item Value Threshold Converged? Maximum Force 0.042060 0.000450 NO RMS Force 0.008870 0.000300 NO Maximum Displacement 1.054376 0.001800 NO RMS Displacement 0.325029 0.001200 NO Predicted change in Energy=-1.768836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151449 2.452656 -0.467850 2 6 0 0.789279 1.610660 0.366101 3 6 0 -1.239148 0.985527 0.944630 4 6 0 -1.423514 2.062979 -0.101859 5 1 0 1.274174 2.067323 1.231314 6 1 0 -1.416150 1.245602 1.991264 7 6 0 -1.446867 -0.438773 0.639184 8 6 0 1.540259 0.507648 -0.256663 9 8 0 -1.697447 -1.320246 1.427454 10 8 0 2.023426 0.439437 -1.359903 11 8 0 -1.325799 -0.667150 -0.710273 12 8 0 1.676610 -0.495889 0.676631 13 6 0 2.408832 -1.679012 0.258708 14 1 0 1.962250 -2.091442 -0.651558 15 1 0 3.457447 -1.414866 0.091760 16 1 0 2.284455 -2.348179 1.117215 17 6 0 -1.500837 -2.039402 -1.156789 18 1 0 -1.223843 -1.980216 -2.215010 19 1 0 -0.837498 -2.703816 -0.594058 20 1 0 -2.546912 -2.329933 -1.021348 21 1 0 0.259764 3.144567 -1.169701 22 1 0 -2.412072 2.332782 -0.399262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513077 0.000000 3 C 2.308822 2.200001 0.000000 4 C 1.379836 2.306520 1.513285 0.000000 5 H 2.251231 1.091905 2.751229 3.009135 0.000000 6 H 3.017232 2.763755 1.092891 2.247070 2.913863 7 C 3.356188 3.045505 1.471420 2.609301 3.746358 8 C 2.586413 1.472563 3.065384 3.350667 2.171972 9 O 4.496340 3.987541 2.399947 3.722908 4.510502 10 O 3.094979 2.423628 4.031561 4.012476 3.150523 11 O 3.342312 3.289461 2.340417 2.798806 4.243461 12 O 3.653157 2.306802 3.281473 4.094463 2.653240 13 C 4.914632 3.668300 4.569247 5.368369 4.033415 14 H 5.015008 4.014605 4.718529 5.387466 4.616707 15 H 5.319306 4.043289 5.342965 5.996388 4.265079 16 H 5.611959 4.297922 4.853779 5.890119 4.531043 17 C 4.740682 4.570205 3.692511 4.236553 5.501718 18 H 4.883949 4.858929 4.333497 4.566476 5.873654 19 H 5.203441 4.709885 4.017479 4.827837 5.527650 20 H 5.377524 5.346350 4.070331 4.626571 6.245883 21 H 1.067910 2.234266 3.373216 2.267938 2.820346 22 H 2.264837 3.369850 2.235372 1.066999 4.039511 6 7 8 9 10 6 H 0.000000 7 C 2.160135 0.000000 8 C 3.786569 3.259015 0.000000 9 O 2.642080 1.208781 4.081689 0.000000 10 O 4.869385 4.100066 1.206334 4.970989 0.000000 11 O 3.311357 1.373990 3.130527 2.265951 3.586623 12 O 3.784999 3.124224 1.377213 3.553528 2.267727 13 C 5.117187 4.068091 2.408632 4.284414 2.693745 14 H 5.434516 4.002426 2.662572 4.279067 2.628848 15 H 5.868403 5.030380 2.737346 5.325970 2.757204 16 H 5.231989 4.218662 3.255322 4.124129 3.738322 17 C 4.550676 2.406334 4.067671 2.689637 4.313505 18 H 5.304303 3.251494 4.202958 3.731944 4.138924 19 H 4.755695 2.650026 4.010121 2.596207 4.318732 20 H 4.810292 2.746626 5.034042 2.781671 5.354626 21 H 4.050488 4.361763 3.070284 5.523625 3.234874 22 H 2.808635 3.113119 4.355728 4.146346 4.917441 11 12 13 14 15 11 O 0.000000 12 O 3.311690 0.000000 13 C 3.988766 1.452787 0.000000 14 H 3.583759 2.095583 1.094585 0.000000 15 H 4.907318 2.087576 1.094184 1.801635 0.000000 16 H 4.381725 1.998642 1.095578 1.816119 1.816189 17 C 1.453647 3.979953 4.173610 3.500134 5.151067 18 H 1.999693 4.356311 4.405262 3.550767 5.249313 19 H 2.097607 3.579153 3.509429 2.866514 4.536330 20 H 2.086321 4.907646 5.159616 4.530582 6.174843 21 H 4.153825 4.320800 5.470444 5.530165 5.710068 22 H 3.205668 5.086870 6.306229 6.226725 6.981204 16 17 18 19 20 16 H 0.000000 17 C 4.426609 0.000000 18 H 4.852554 1.095473 0.000000 19 H 3.577922 1.094591 1.816685 0.000000 20 H 5.283550 1.094087 1.815941 1.801239 0.000000 21 H 6.284872 5.474797 5.436650 5.978204 6.153827 22 H 6.802093 4.529921 4.828124 5.280582 4.705963 21 22 21 H 0.000000 22 H 2.896770 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 0.039086 2.455237 0.457330 2 6 0 -0.792514 1.581562 -0.456199 3 6 0 1.298956 1.009710 -0.828685 4 6 0 1.350933 2.098951 0.220545 5 1 0 -1.202992 2.018587 -1.368764 6 1 0 1.570026 1.267578 -1.855543 7 6 0 1.514662 -0.406106 -0.491028 8 6 0 -1.570285 0.462139 0.100939 9 8 0 1.864868 -1.285500 -1.242809 10 8 0 -2.156700 0.387844 1.152529 11 8 0 1.268842 -0.628675 0.842345 12 8 0 -1.587549 -0.551107 -0.831665 13 6 0 -2.324497 -1.751464 -0.475803 14 1 0 -1.957735 -2.145045 0.477453 15 1 0 -3.391207 -1.515729 -0.414181 16 1 0 -2.098786 -2.422658 -1.311772 17 6 0 1.436858 -1.992429 1.316724 18 1 0 1.056474 -1.933898 2.342367 19 1 0 0.849930 -2.678981 0.698428 20 1 0 2.498689 -2.254397 1.286460 21 1 0 -0.457330 3.140058 1.109268 22 1 0 2.298046 2.398391 0.610158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724002 0.9086719 0.6501676 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 430.6598558495 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997078 -0.004350 0.020267 0.073525 Ang= -8.76 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) = -0.137186159835 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9965 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 -0.032765361 -0.028875957 0.025041237 2 6 -0.070122248 -0.004475497 0.012851518 3 6 0.056894253 0.033587766 -0.025016653 4 6 0.051505738 -0.003711419 0.001580923 5 1 -0.005650136 -0.001378631 0.000300301 6 1 0.003978362 0.001511683 -0.002630594 7 6 0.001820194 0.003631742 0.000044070 8 6 -0.002093748 0.000673155 -0.001333896 9 8 -0.000651940 -0.004031452 0.001008455 10 8 0.001298816 -0.001570825 -0.002474108 11 8 -0.000975945 -0.002458636 -0.003149240 12 8 0.001585411 -0.002187963 0.000667869 13 6 0.000001737 -0.000263805 0.000066209 14 1 0.000014344 0.000058039 0.000024370 15 1 -0.000028771 0.000044976 0.000017848 16 1 -0.000023194 -0.000134872 0.000130758 17 6 0.000174495 0.000211605 0.000063597 18 1 0.000008338 0.000045541 -0.000085071 19 1 -0.000044245 0.000044589 0.000057638 20 1 -0.000021575 0.000031574 0.000020213 21 1 -0.005844904 0.003455535 -0.002744630 22 1 0.000940381 0.005792854 -0.004440815 ------------------------------------------------------------------- Cartesian Forces: Max 0.070122248 RMS 0.015344296 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 0.067704253 RMS 0.010045811 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-02 DEPred=-1.77D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 5.0454D-01 1.5245D+00 Trust test= 9.19D-01 RLast= 5.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00676 0.00700 0.00978 Eigenvalues --- 0.00993 0.00998 0.01086 0.01095 0.01387 Eigenvalues --- 0.01899 0.01974 0.02032 0.02392 0.10260 Eigenvalues --- 0.10261 0.10923 0.10929 0.13108 0.14947 Eigenvalues --- 0.15532 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.22302 Eigenvalues --- 0.24866 0.24989 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.28233 0.31728 0.31999 0.32321 Eigenvalues --- 0.33648 0.34168 0.34173 0.34286 0.34296 Eigenvalues --- 0.34336 0.34340 0.37736 0.37875 0.37882 Eigenvalues --- 0.38008 0.49409 0.50269 1.01173 1.02345 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.22277617D-03 EMin= 2.29969806D-03 Quartic linear search produced a step of 0.10721. Iteration 1 RMS(Cart)= 0.34121634 RMS(Int)= 0.02187610 Iteration 2 RMS(Cart)= 0.07808355 RMS(Int)= 0.00159518 Iteration 3 RMS(Cart)= 0.00189929 RMS(Int)= 0.00115766 Iteration 4 RMS(Cart)= 0.00000303 RMS(Int)= 0.00115766 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115766 Iteration 1 RMS(Cart)= 0.00020521 RMS(Int)= 0.00002293 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00001165 RMS(Int)= 0.00002613 Iteration 4 RMS(Cart)= 0.00001045 RMS(Int)= 0.00002868 Iteration 5 RMS(Cart)= 0.00000930 RMS(Int)= 0.00003136 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00003400 Iteration 7 RMS(Cart)= 0.00000727 RMS(Int)= 0.00003649 Iteration 8 RMS(Cart)= 0.00000641 RMS(Int)= 0.00003880 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00004090 Iteration 10 RMS(Cart)= 0.00000499 RMS(Int)= 0.00004280 Iteration 11 RMS(Cart)= 0.00000441 RMS(Int)= 0.00004451 Iteration 12 RMS(Cart)= 0.00000389 RMS(Int)= 0.00004604 Iteration 13 RMS(Cart)= 0.00000343 RMS(Int)= 0.00004740 Iteration 14 RMS(Cart)= 0.00000303 RMS(Int)= 0.00004861 Iteration 15 RMS(Cart)= 0.00000267 RMS(Int)= 0.00004969 Iteration 16 RMS(Cart)= 0.00000236 RMS(Int)= 0.00005065 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00005150 Iteration 18 RMS(Cart)= 0.00000183 RMS(Int)= 0.00005225 Iteration 19 RMS(Cart)= 0.00000162 RMS(Int)= 0.00005292 Iteration 20 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005351 Iteration 21 RMS(Cart)= 0.00000126 RMS(Int)= 0.00005403 Iteration 22 RMS(Cart)= 0.00000111 RMS(Int)= 0.00005449 Iteration 23 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85930 -0.01755 -0.01413 -0.02548 -0.03961 2.81969 R2 2.60751 -0.05547 0.00767 0.01381 0.02149 2.62900 R3 2.01806 0.00179 0.00058 0.00584 0.00642 2.02448 R4 4.15740 -0.06770 0.00000 0.00000 0.00000 4.15740 R5 2.06340 -0.00285 -0.00411 -0.01447 -0.01857 2.04483 R6 2.78274 0.00414 -0.00657 0.00612 -0.00044 2.78230 R7 2.85969 -0.01787 -0.01414 -0.02550 -0.03964 2.82006 R8 2.06526 -0.00280 -0.00413 -0.01437 -0.01850 2.04676 R9 2.78058 0.00282 -0.00715 0.00101 -0.00615 2.77444 R10 2.01634 0.00183 0.00058 0.00594 0.00652 2.02286 R11 2.28427 0.00373 0.00028 0.00440 0.00468 2.28894 R12 2.59647 0.00332 -0.00007 0.00710 0.00703 2.60350 R13 2.27964 0.00287 0.00028 0.00343 0.00371 2.28335 R14 2.60256 0.00258 -0.00031 0.00528 0.00497 2.60753 R15 2.74699 -0.00035 -0.00006 -0.00106 -0.00112 2.74587 R16 2.74537 0.00015 -0.00001 0.00043 0.00042 2.74579 R17 2.06847 -0.00005 0.00001 -0.00013 -0.00012 2.06835 R18 2.06771 -0.00002 0.00000 -0.00006 -0.00005 2.06765 R19 2.07034 0.00019 -0.00002 0.00057 0.00055 2.07089 R20 2.07014 0.00009 -0.00003 0.00024 0.00021 2.07036 R21 2.06848 -0.00002 0.00000 -0.00008 -0.00008 2.06840 R22 2.06753 0.00001 -0.00001 0.00004 0.00003 2.06755 A1 1.84401 -0.00063 0.00000 0.00000 0.00000 1.84401 A2 2.07531 0.00746 0.00365 0.05180 0.05384 2.12914 A3 2.36355 -0.00678 -0.00368 -0.04981 -0.05484 2.30871 A4 1.29721 0.00049 0.00000 0.00000 0.00000 1.29722 A5 2.07157 -0.00092 0.00087 0.00142 -0.00073 2.07084 A6 2.09533 -0.00190 -0.00105 -0.00482 -0.00837 2.08696 A7 2.00634 0.00357 0.01141 0.04503 0.05426 2.06060 A8 1.29550 0.00046 0.00000 0.00000 0.00000 1.29550 A9 2.06360 -0.00046 0.00031 0.00523 0.00231 2.06591 A10 2.12756 -0.00137 -0.00035 -0.00115 -0.00427 2.12329 A11 1.98918 0.00263 0.01112 0.03907 0.04765 2.03683 A12 1.84646 -0.00033 0.00000 0.00000 0.00000 1.84645 A13 2.35856 -0.00690 -0.00367 -0.04972 -0.05500 2.30356 A14 2.07792 0.00727 0.00364 0.05164 0.05332 2.13124 A15 2.21400 0.00145 -0.00019 0.00594 0.00556 2.21956 A16 1.93086 0.00151 -0.00046 0.00585 0.00519 1.93605 A17 2.13831 -0.00296 0.00070 -0.01201 -0.01151 2.12680 A18 2.25671 0.00102 -0.00022 0.00395 0.00370 2.26042 A19 1.88568 0.00110 -0.00049 0.00396 0.00345 1.88913 A20 2.13993 -0.00213 0.00078 -0.00845 -0.00769 2.13224 A21 2.03530 0.00011 0.00005 0.00055 0.00061 2.03591 A22 2.03574 0.00080 -0.00028 0.00310 0.00282 2.03856 A23 1.91819 -0.00005 0.00002 -0.00032 -0.00030 1.91789 A24 1.90743 -0.00009 0.00009 -0.00052 -0.00042 1.90701 A25 1.78726 0.00006 -0.00005 0.00043 0.00039 1.78764 A26 1.93379 0.00002 -0.00002 0.00002 0.00000 1.93379 A27 1.95541 0.00002 -0.00005 0.00016 0.00012 1.95552 A28 1.95607 0.00002 0.00000 0.00022 0.00022 1.95628 A29 1.78777 -0.00002 0.00014 0.00006 0.00021 1.78798 A30 1.91997 -0.00006 -0.00005 -0.00045 -0.00050 1.91947 A31 1.90475 -0.00006 0.00004 -0.00044 -0.00040 1.90435 A32 1.95647 0.00009 -0.00005 0.00066 0.00061 1.95708 A33 1.95593 0.00003 -0.00001 0.00019 0.00018 1.95611 A34 1.93327 0.00002 -0.00005 -0.00007 -0.00012 1.93315 D1 -1.79499 0.00355 0.00776 0.27699 0.28573 -1.50926 D2 1.85745 0.00089 -0.01593 0.17432 0.16083 2.01829 D3 1.36986 0.00180 0.00922 0.20661 0.21339 1.58325 D4 -1.26088 -0.00086 -0.01447 0.10394 0.08849 -1.17240 D5 -0.00430 -0.00079 0.00000 -0.00001 -0.00016 -0.00446 D6 -3.12055 -0.00264 0.00225 -0.09857 -0.09312 3.06951 D7 3.10829 0.00170 -0.00175 0.09007 0.08512 -3.08977 D8 -0.00796 -0.00014 0.00050 -0.00848 -0.00784 -0.01580 D9 0.63112 0.00029 0.00915 0.00796 0.01830 0.64942 D10 -2.55506 0.00009 0.01085 -0.00604 0.00597 -2.54909 D11 -2.01772 -0.00109 -0.01001 -0.07956 -0.09074 -2.10846 D12 1.07928 -0.00129 -0.00831 -0.09357 -0.10307 0.97622 D13 1.81789 -0.00347 -0.00612 -0.32030 -0.32763 1.49026 D14 -1.34415 -0.00221 -0.00796 -0.24239 -0.24786 -1.59200 D15 -1.82396 -0.00092 0.01800 -0.21146 -0.19595 -2.01991 D16 1.29718 0.00035 0.01616 -0.13354 -0.11617 1.18101 D17 -2.75026 -0.00115 -0.01118 -0.07678 -0.08900 -2.83927 D18 0.38524 -0.00168 -0.00829 -0.11547 -0.12493 0.26031 D19 -0.08945 0.00055 0.00836 0.01948 0.02901 -0.06045 D20 3.04605 0.00002 0.01124 -0.01921 -0.00692 3.03913 D21 3.13631 0.00019 -0.00103 0.01582 0.01464 -3.13224 D22 -0.01107 -0.00030 0.00169 -0.02083 -0.01899 -0.03006 D23 -3.12978 0.00000 -0.00026 0.00381 0.00351 -3.12627 D24 -0.02914 -0.00009 0.00127 -0.00871 -0.00740 -0.03654 D25 -3.01066 0.00000 0.00001 0.00161 0.00162 -3.00904 D26 -0.92753 0.00007 0.00000 0.00221 0.00221 -0.92532 D27 1.19686 0.00001 -0.00007 0.00156 0.00149 1.19835 D28 -0.95997 0.00006 -0.00004 0.00230 0.00227 -0.95770 D29 1.16566 0.00000 0.00001 0.00179 0.00180 1.16746 D30 -3.04079 0.00003 0.00003 0.00203 0.00206 -3.03872 Item Value Threshold Converged? Maximum Force 0.007131 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 1.487341 0.001800 NO RMS Displacement 0.412069 0.001200 NO Predicted change in Energy=-4.807400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044433 2.351349 -0.494395 2 6 0 0.829989 1.555401 0.415695 3 6 0 -1.223244 0.876910 0.820532 4 6 0 -1.343024 1.924815 -0.235183 5 1 0 1.000771 1.919186 1.420376 6 1 0 -1.190781 1.191409 1.856457 7 6 0 -1.599374 -0.519330 0.566450 8 6 0 1.806999 0.613547 -0.155368 9 8 0 -1.822603 -1.378672 1.390368 10 8 0 2.483463 0.717269 -1.151171 11 8 0 -1.730047 -0.755735 -0.784521 12 8 0 1.914298 -0.466700 0.696408 13 6 0 2.852665 -1.509281 0.317295 14 1 0 2.624349 -1.866762 -0.691693 15 1 0 3.871569 -1.113760 0.368047 16 1 0 2.670695 -2.277888 1.076940 17 6 0 -2.112701 -2.101538 -1.176635 18 1 0 -2.010910 -2.067693 -2.266956 19 1 0 -1.434857 -2.830599 -0.721626 20 1 0 -3.145424 -2.285298 -0.865550 21 1 0 0.349603 3.110133 -1.139904 22 1 0 -2.292044 2.253496 -0.605580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492116 0.000000 3 C 2.300565 2.200002 0.000000 4 C 1.391208 2.298281 1.492309 0.000000 5 H 2.223862 1.082076 2.528319 2.869543 0.000000 6 H 2.861132 2.508345 1.083100 2.221715 2.350048 7 C 3.432788 3.198287 1.468168 2.584991 3.665556 8 C 2.561776 1.472328 3.194388 3.412981 2.199468 9 O 4.541726 4.073698 2.402414 3.712875 4.341452 10 O 3.080881 2.427243 4.201520 4.115726 3.202472 11 O 3.546750 3.651801 2.344903 2.763495 4.412951 12 O 3.632635 2.311583 3.415386 4.146969 2.655393 13 C 4.894536 3.673306 4.749756 5.449959 4.049775 14 H 4.995376 4.019606 4.961707 5.506769 4.629281 15 H 5.299609 4.046961 5.488590 6.065377 4.306696 16 H 5.592034 4.303434 5.018093 5.957711 4.530124 17 C 4.956953 4.956626 3.694720 4.205979 5.710025 18 H 5.151402 5.328615 4.338627 4.529272 6.209818 19 H 5.370056 5.065572 4.021026 4.781111 5.751601 20 H 5.590385 5.674193 4.066596 4.622885 6.331988 21 H 1.071307 2.251189 3.362208 2.255767 2.897828 22 H 2.252486 3.358189 2.251915 1.070451 3.880579 6 7 8 9 10 6 H 0.000000 7 C 2.181214 0.000000 8 C 3.656234 3.661668 0.000000 9 O 2.687333 1.211256 4.419530 0.000000 10 O 4.771866 4.598800 1.208299 5.421678 0.000000 11 O 3.325198 1.377710 3.844667 2.264235 4.478598 12 O 3.706286 3.516468 1.379844 3.908670 2.266998 13 C 5.100216 4.567574 2.413136 4.798612 2.692624 14 H 5.513683 4.608507 2.666016 4.934430 2.628342 15 H 5.758173 5.506716 2.742262 5.791279 2.754546 16 H 5.249254 4.646140 3.259594 4.593098 3.737713 17 C 4.570896 2.409405 4.876343 2.682573 5.391757 18 H 5.319483 3.254994 5.120966 3.726424 5.403738 19 H 4.783580 2.651070 4.763657 2.592095 5.303311 20 H 4.828814 2.749461 5.782228 2.767850 6.386028 21 H 3.877172 4.459054 3.053892 5.591970 3.206132 22 H 2.898695 3.089015 4.437824 4.170951 5.046100 11 12 13 14 15 11 O 0.000000 12 O 3.944355 0.000000 13 C 4.773162 1.453009 0.000000 14 H 4.494860 2.095512 1.094522 0.000000 15 H 5.730156 2.087443 1.094156 1.801560 0.000000 16 H 5.014829 1.999336 1.095870 1.816380 1.816542 17 C 1.453053 4.732621 5.218951 4.767592 6.258852 18 H 1.999434 5.172230 5.535751 4.899740 6.515887 19 H 2.096701 4.337704 4.605224 4.172174 5.682700 20 H 2.085527 5.598910 6.162662 5.787546 7.220280 21 H 4.404109 4.314400 5.452314 5.490432 5.702580 22 H 3.066485 5.175708 6.440359 6.415206 7.090591 16 17 18 19 20 16 H 0.000000 17 C 5.290611 0.000000 18 H 5.757017 1.095585 0.000000 19 H 4.516181 1.094548 1.817115 0.000000 20 H 6.131929 1.094102 1.816154 1.801140 0.000000 21 H 6.271573 5.764183 5.801048 6.217037 6.434374 22 H 6.927705 4.395974 4.638091 5.157156 4.625635 21 22 21 H 0.000000 22 H 2.828008 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 -0.482263 2.318802 0.403232 2 6 0 -1.145369 1.305876 -0.468938 3 6 0 1.010127 1.109823 -0.863159 4 6 0 0.880407 2.197195 0.150637 5 1 0 -1.394829 1.580228 -1.485496 6 1 0 0.906716 1.367337 -1.910105 7 6 0 1.701385 -0.149113 -0.558596 8 6 0 -1.876411 0.185140 0.145292 9 8 0 2.120275 -0.964191 -1.350631 10 8 0 -2.559903 0.167023 1.141534 11 8 0 1.881588 -0.295523 0.799408 12 8 0 -1.727314 -0.922773 -0.663576 13 6 0 -2.396980 -2.139864 -0.237580 14 1 0 -2.093054 -2.394500 0.782600 15 1 0 -3.479981 -1.995254 -0.295664 16 1 0 -2.039485 -2.873896 -0.968556 17 6 0 2.567209 -1.498537 1.239913 18 1 0 2.458683 -1.446786 2.328882 19 1 0 2.078951 -2.382827 0.818406 20 1 0 3.614767 -1.448313 0.928209 21 1 0 -1.043500 2.989355 1.022159 22 1 0 1.725933 2.752425 0.500880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504475 0.7043816 0.5507776 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 420.1014315470 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993856 0.023126 -0.038551 -0.101140 Ang= 12.71 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) = -0.134141087882 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051047237 -0.019545072 0.018383483 2 6 -0.064663447 -0.018030935 0.003394521 3 6 0.060536776 0.023434102 -0.020215713 4 6 0.056754467 0.015749226 -0.001755540 5 1 0.005356404 0.002964812 0.001157551 6 1 -0.007154914 -0.000338185 0.003597505 7 6 0.001844762 -0.000957898 0.000926971 8 6 -0.000125406 -0.002754327 0.001725893 9 8 0.001083047 -0.001054443 -0.000537478 10 8 -0.001538926 -0.000540372 0.000012799 11 8 0.001114647 0.000481715 -0.000629814 12 8 -0.000425554 -0.000309019 -0.000570882 13 6 -0.000070157 0.000180254 -0.000002747 14 1 0.000010889 -0.000090661 -0.000057512 15 1 -0.000012579 0.000037784 0.000014486 16 1 -0.000028300 0.000047828 -0.000047912 17 6 -0.000092256 0.000222037 0.000398374 18 1 0.000036383 0.000008823 0.000164129 19 1 0.000034671 -0.000186441 -0.000014189 20 1 -0.000072389 -0.000086166 0.000043954 21 1 -0.002604886 -0.000062065 -0.002387958 22 1 0.001064004 0.000829004 -0.003599921 ------------------------------------------------------------------- Cartesian Forces: Max 0.064663447 RMS 0.015615001 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 0.061651897 RMS 0.009752363 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.05D-03 DEPred=-4.81D-03 R=-6.33D-01 Trust test=-6.33D-01 RLast= 6.81D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66753. Iteration 1 RMS(Cart)= 0.26483899 RMS(Int)= 0.00921805 Iteration 2 RMS(Cart)= 0.02019528 RMS(Int)= 0.00024701 Iteration 3 RMS(Cart)= 0.00016745 RMS(Int)= 0.00022967 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00022967 Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000472 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000512 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000555 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000597 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000637 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000675 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81969 -0.00591 0.02644 0.00000 0.02643 2.84612 R2 2.62900 -0.06154 -0.01435 0.00000 -0.01439 2.61461 R3 2.02448 0.00044 -0.00429 0.00000 -0.00429 2.02019 R4 4.15740 -0.06165 0.00000 0.00000 -0.00001 4.15739 R5 2.04483 0.00292 0.01240 0.00000 0.01240 2.05723 R6 2.78230 0.00032 0.00030 0.00000 0.00030 2.78259 R7 2.82006 -0.00543 0.02646 0.00000 0.02644 2.84650 R8 2.04676 0.00313 0.01235 0.00000 0.01235 2.05911 R9 2.77444 0.00042 0.00410 0.00000 0.00410 2.77854 R10 2.02286 0.00056 -0.00435 0.00000 -0.00435 2.01850 R11 2.28894 0.00018 -0.00312 0.00000 -0.00312 2.28582 R12 2.60350 -0.00014 -0.00469 0.00000 -0.00469 2.59880 R13 2.28335 -0.00092 -0.00248 0.00000 -0.00248 2.28088 R14 2.60753 -0.00035 -0.00332 0.00000 -0.00332 2.60421 R15 2.74587 -0.00010 0.00075 0.00000 0.00075 2.74662 R16 2.74579 -0.00017 -0.00028 0.00000 -0.00028 2.74551 R17 2.06835 0.00008 0.00008 0.00000 0.00008 2.06843 R18 2.06765 0.00000 0.00003 0.00000 0.00003 2.06769 R19 2.07089 -0.00006 -0.00037 0.00000 -0.00037 2.07053 R20 2.07036 -0.00016 -0.00014 0.00000 -0.00014 2.07021 R21 2.06840 0.00014 0.00005 0.00000 0.00005 2.06845 R22 2.06755 0.00010 -0.00002 0.00000 -0.00002 2.06753 A1 1.84401 0.00012 0.00000 0.00000 0.00001 1.84402 A2 2.12914 0.00312 -0.03594 0.00000 -0.03561 2.09353 A3 2.30871 -0.00288 0.03661 0.00000 0.03693 2.34564 A4 1.29722 -0.00017 0.00000 0.00000 -0.00001 1.29721 A5 2.07084 0.00085 0.00049 0.00000 0.00101 2.07185 A6 2.08696 0.00017 0.00558 0.00000 0.00599 2.09295 A7 2.06060 -0.00086 -0.03622 0.00000 -0.03586 2.02474 A8 1.29550 -0.00092 0.00000 0.00000 -0.00001 1.29549 A9 2.06591 0.00015 -0.00154 0.00000 -0.00097 2.06494 A10 2.12329 0.00154 0.00285 0.00000 0.00332 2.12661 A11 2.03683 -0.00166 -0.03181 0.00000 -0.03138 2.00545 A12 1.84645 0.00097 0.00000 0.00000 0.00001 1.84647 A13 2.30356 -0.00312 0.03671 0.00000 0.03710 2.34067 A14 2.13124 0.00253 -0.03559 0.00000 -0.03520 2.09604 A15 2.21956 0.00148 -0.00371 0.00000 -0.00367 2.21589 A16 1.93605 -0.00091 -0.00347 0.00000 -0.00342 1.93263 A17 2.12680 -0.00051 0.00768 0.00000 0.00772 2.13452 A18 2.26042 -0.00038 -0.00247 0.00000 -0.00247 2.25795 A19 1.88913 0.00049 -0.00230 0.00000 -0.00230 1.88683 A20 2.13224 -0.00004 0.00513 0.00000 0.00514 2.13737 A21 2.03591 -0.00136 -0.00040 0.00000 -0.00040 2.03550 A22 2.03856 -0.00028 -0.00189 0.00000 -0.00189 2.03668 A23 1.91789 0.00012 0.00020 0.00000 0.00020 1.91809 A24 1.90701 -0.00007 0.00028 0.00000 0.00028 1.90729 A25 1.78764 -0.00006 -0.00026 0.00000 -0.00026 1.78739 A26 1.93379 0.00001 0.00000 0.00000 0.00000 1.93379 A27 1.95552 -0.00004 -0.00008 0.00000 -0.00008 1.95545 A28 1.95628 0.00003 -0.00015 0.00000 -0.00015 1.95614 A29 1.78798 -0.00009 -0.00014 0.00000 -0.00014 1.78784 A30 1.91947 0.00018 0.00033 0.00000 0.00033 1.91980 A31 1.90435 0.00008 0.00027 0.00000 0.00027 1.90462 A32 1.95708 -0.00008 -0.00041 0.00000 -0.00041 1.95667 A33 1.95611 0.00002 -0.00012 0.00000 -0.00012 1.95599 A34 1.93315 -0.00009 0.00008 0.00000 0.00008 1.93323 D1 -1.50926 -0.00838 -0.19074 0.00000 -0.19102 -1.70027 D2 2.01829 -0.00865 -0.10736 0.00000 -0.10787 1.91041 D3 1.58325 -0.00186 -0.14244 0.00000 -0.14193 1.44132 D4 -1.17240 -0.00213 -0.05907 0.00000 -0.05879 -1.23118 D5 -0.00446 0.00138 0.00011 0.00000 0.00014 -0.00432 D6 3.06951 0.00832 0.06216 0.00000 0.06147 3.13099 D7 -3.08977 -0.00635 -0.05682 0.00000 -0.05613 3.13728 D8 -0.01580 0.00059 0.00523 0.00000 0.00520 -0.01060 D9 0.64942 -0.00054 -0.01222 0.00000 -0.01243 0.63699 D10 -2.54909 0.00096 -0.00399 0.00000 -0.00419 -2.55328 D11 -2.10846 -0.00119 0.06057 0.00000 0.06078 -2.04768 D12 0.97622 0.00032 0.06880 0.00000 0.06901 1.04523 D13 1.49026 0.00922 0.21870 0.00000 0.21904 1.70930 D14 -1.59200 0.00339 0.16545 0.00000 0.16493 -1.42707 D15 -2.01991 0.00894 0.13080 0.00000 0.13132 -1.88859 D16 1.18101 0.00312 0.07755 0.00000 0.07721 1.25822 D17 -2.83927 -0.00086 0.05941 0.00000 0.05959 -2.77968 D18 0.26031 0.00060 0.08339 0.00000 0.08360 0.34391 D19 -0.06045 -0.00078 -0.01936 0.00000 -0.01957 -0.08001 D20 3.03913 0.00068 0.00462 0.00000 0.00444 3.04357 D21 -3.13224 -0.00056 -0.00978 0.00000 -0.00975 3.14120 D22 -0.03006 0.00085 0.01268 0.00000 0.01265 -0.01741 D23 -3.12627 -0.00065 -0.00234 0.00000 -0.00234 -3.12860 D24 -0.03654 0.00070 0.00494 0.00000 0.00493 -0.03161 D25 -3.00904 0.00001 -0.00108 0.00000 -0.00108 -3.01012 D26 -0.92532 -0.00005 -0.00148 0.00000 -0.00148 -0.92680 D27 1.19835 0.00000 -0.00099 0.00000 -0.00099 1.19736 D28 -0.95770 -0.00002 -0.00151 0.00000 -0.00151 -0.95921 D29 1.16746 0.00002 -0.00120 0.00000 -0.00120 1.16626 D30 -3.03872 0.00000 -0.00138 0.00000 -0.00138 -3.04010 Item Value Threshold Converged? Maximum Force 0.009600 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.998574 0.001800 NO RMS Displacement 0.276192 0.001200 NO Predicted change in Energy=-8.861264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115620 2.423304 -0.475121 2 6 0 0.803009 1.596798 0.385899 3 6 0 -1.236073 0.954438 0.905039 4 6 0 -1.397968 2.021743 -0.145484 5 1 0 1.184960 2.029843 1.308784 6 1 0 -1.345299 1.238374 1.951345 7 6 0 -1.499041 -0.463335 0.617528 8 6 0 1.631471 0.543528 -0.224417 9 8 0 -1.741070 -1.335451 1.420011 10 8 0 2.184713 0.529852 -1.297057 11 8 0 -1.459779 -0.700902 -0.736454 12 8 0 1.752752 -0.486002 0.683594 13 6 0 2.554982 -1.626058 0.274325 14 1 0 2.180395 -2.023937 -0.674067 15 1 0 3.600382 -1.317038 0.180175 16 1 0 2.406025 -2.328144 1.102208 17 6 0 -1.703197 -2.068173 -1.165215 18 1 0 -1.482488 -2.022062 -2.237271 19 1 0 -1.032136 -2.751662 -0.635481 20 1 0 -2.749219 -2.323784 -0.971469 21 1 0 0.292092 3.137830 -1.157814 22 1 0 -2.373931 2.311096 -0.469070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506103 0.000000 3 C 2.306041 2.199998 0.000000 4 C 1.383593 2.303746 1.506303 0.000000 5 H 2.242462 1.088637 2.679721 2.964199 0.000000 6 H 2.967138 2.682223 1.089636 2.239002 2.727915 7 C 3.382370 3.097941 1.470339 2.601541 3.727953 8 C 2.578514 1.472484 3.109233 3.371772 2.181561 9 O 4.512411 4.017439 2.400794 3.720114 4.460855 10 O 3.090674 2.424833 4.090388 4.048142 3.168578 11 O 3.411118 3.414574 2.341943 2.786730 4.316783 12 O 3.646573 2.308395 3.325204 4.111349 2.653814 13 C 4.908270 3.669967 4.629132 5.395230 4.038896 14 H 5.008914 4.016272 4.799641 5.426934 4.621226 15 H 5.313025 4.044509 5.392247 6.019718 4.278976 16 H 5.605615 4.299759 4.907046 5.911735 4.530533 17 C 4.813522 4.703088 3.693282 4.226160 5.590693 18 H 4.973407 5.020026 4.335249 4.553578 6.008970 19 H 5.257946 4.829087 4.018703 4.812414 5.617693 20 H 5.451335 5.461844 4.069107 4.625120 6.295347 21 H 1.069039 2.240282 3.370141 2.264236 2.847622 22 H 2.261106 3.366622 2.241297 1.068147 3.988179 6 7 8 9 10 6 H 0.000000 7 C 2.167606 0.000000 8 C 3.752054 3.394518 0.000000 9 O 2.657730 1.209604 4.196277 0.000000 10 O 4.849237 4.268735 1.206987 5.125776 0.000000 11 O 3.316348 1.375227 3.371441 2.265418 3.887332 12 O 3.765447 3.252543 1.378088 3.670241 2.267493 13 C 5.121481 4.231409 2.410129 4.455684 2.693378 14 H 5.474120 4.200232 2.663716 4.498563 2.628683 15 H 5.841826 5.188854 2.738980 5.483488 2.756326 16 H 5.245333 4.354534 3.256742 4.276077 3.738126 17 C 4.557882 2.407355 4.338904 2.687323 4.677922 18 H 5.309780 3.252658 4.508944 3.730148 4.565592 19 H 4.765515 2.650372 4.257001 2.594858 4.642643 20 H 4.816929 2.747568 5.288669 2.777110 5.709022 21 H 3.994477 4.396406 3.065219 5.548799 3.225361 22 H 2.840285 3.105414 4.384905 4.155291 4.963832 11 12 13 14 15 11 O 0.000000 12 O 3.518960 0.000000 13 C 4.242157 1.452861 0.000000 14 H 3.873652 2.095559 1.094564 0.000000 15 H 5.179292 2.087531 1.094174 1.801610 0.000000 16 H 4.579632 1.998873 1.095675 1.816206 1.816306 17 C 1.453450 4.226694 4.516617 3.914776 5.522882 18 H 1.999607 4.621440 4.771383 3.982502 5.672448 19 H 2.097305 3.824759 3.868094 3.294151 4.917689 20 H 2.086057 5.136577 5.493030 4.947672 6.531252 21 H 4.240573 4.319313 5.465009 5.517566 5.707963 22 H 3.159003 5.116826 6.352008 6.290980 7.019779 16 17 18 19 20 16 H 0.000000 17 C 4.700477 0.000000 18 H 5.134815 1.095510 0.000000 19 H 3.875549 1.094577 1.816828 0.000000 20 H 5.556680 1.094092 1.816012 1.801206 0.000000 21 H 6.281185 5.575275 5.562269 6.059086 6.254081 22 H 6.843934 4.484696 4.764186 5.240193 4.677110 21 22 21 H 0.000000 22 H 2.874985 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 -0.302902 2.408783 0.450812 2 6 0 -1.020687 1.439777 -0.451495 3 6 0 1.123328 1.140401 -0.843368 4 6 0 1.045228 2.222877 0.201187 5 1 0 -1.413174 1.801309 -1.400379 6 1 0 1.246274 1.435371 -1.885089 7 6 0 1.598004 -0.213873 -0.523179 8 6 0 -1.699665 0.266272 0.123037 9 8 0 2.027076 -1.036589 -1.299180 10 8 0 -2.305743 0.164842 1.161882 11 8 0 1.518099 -0.450683 0.829147 12 8 0 -1.596224 -0.771839 -0.777380 13 6 0 -2.223207 -2.027217 -0.400921 14 1 0 -1.845256 -2.355201 0.572552 15 1 0 -3.308875 -1.894267 -0.371460 16 1 0 -1.912190 -2.697624 -1.209826 17 6 0 1.956860 -1.757948 1.288563 18 1 0 1.668426 -1.745657 2.345350 19 1 0 1.439724 -2.544154 0.729503 20 1 0 3.040275 -1.838409 1.159042 21 1 0 -0.862136 3.048429 1.099622 22 1 0 1.939519 2.669925 0.577127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0906809 0.8335417 0.6157970 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 426.7700075886 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997549 0.004126 -0.015438 -0.068121 Ang= 8.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 -0.020057 0.021952 0.033440 Ang= -5.13 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) = -0.138253803573 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9965 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 -0.038728281 -0.025798271 0.023238341 2 6 -0.069714452 -0.009208676 0.010202698 3 6 0.059345430 0.030912992 -0.023098105 4 6 0.053190936 0.002596862 0.000530887 5 1 -0.002063125 -0.000297732 -0.000247610 6 1 0.000295986 0.000621834 -0.001122673 7 6 0.002122890 0.002130906 0.000051269 8 6 -0.001591699 -0.000428698 -0.000153591 9 8 -0.000051560 -0.002966937 0.000545017 10 8 0.000356169 -0.001152951 -0.001573810 11 8 -0.000068493 -0.001283961 -0.002082492 12 8 0.000667560 -0.001505705 0.000133944 13 6 0.000000015 -0.000118987 0.000035716 14 1 0.000011763 -0.000004370 -0.000001144 15 1 -0.000024669 0.000039632 0.000014267 16 1 -0.000024014 -0.000072787 0.000059748 17 6 0.000063734 0.000218564 0.000168668 18 1 0.000002360 0.000014927 0.000027002 19 1 -0.000007878 -0.000040449 0.000022610 20 1 -0.000034810 -0.000013435 0.000025881 21 1 -0.004829479 0.002214655 -0.002644352 22 1 0.001081618 0.004142587 -0.004132272 ------------------------------------------------------------------- Cartesian Forces: Max 0.069714452 RMS 0.015429309 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 0.067432881 RMS 0.009921658 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00607 0.00690 0.00891 0.00922 Eigenvalues --- 0.00978 0.00993 0.01079 0.01158 0.01182 Eigenvalues --- 0.01973 0.02031 0.02365 0.05653 0.08495 Eigenvalues --- 0.10262 0.10263 0.10923 0.10929 0.15077 Eigenvalues --- 0.15162 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21928 0.22298 Eigenvalues --- 0.24761 0.24986 0.24999 0.25000 0.25000 Eigenvalues --- 0.25068 0.28435 0.31724 0.31894 0.32006 Eigenvalues --- 0.32321 0.34166 0.34173 0.34286 0.34296 Eigenvalues --- 0.34336 0.34340 0.37727 0.37777 0.37877 Eigenvalues --- 0.37946 0.49224 0.49998 1.00794 1.02234 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.16617439D-03 EMin= 2.29894887D-03 Quartic linear search produced a step of -0.00679. Iteration 1 RMS(Cart)= 0.20367149 RMS(Int)= 0.00631669 Iteration 2 RMS(Cart)= 0.00879464 RMS(Int)= 0.00099004 Iteration 3 RMS(Cart)= 0.00003998 RMS(Int)= 0.00098983 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098983 Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000358 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84612 -0.01399 0.00009 0.00728 0.00738 2.85350 R2 2.61461 -0.05749 -0.00005 -0.00395 -0.00394 2.61067 R3 2.02019 0.00133 -0.00001 0.00869 0.00868 2.02887 R4 4.15739 -0.06743 0.00000 0.00000 0.00001 4.15740 R5 2.05723 -0.00105 0.00004 -0.01042 -0.01038 2.04684 R6 2.78259 0.00260 0.00000 0.02942 0.02942 2.81201 R7 2.84650 -0.01387 0.00009 0.00728 0.00739 2.85389 R8 2.05911 -0.00095 0.00004 -0.00997 -0.00993 2.04918 R9 2.77854 0.00175 0.00001 0.02241 0.02242 2.80096 R10 2.01850 0.00139 -0.00001 0.00893 0.00892 2.02742 R11 2.28582 0.00251 -0.00001 0.00681 0.00680 2.29262 R12 2.59880 0.00200 -0.00002 0.01206 0.01204 2.61084 R13 2.28088 0.00157 -0.00001 0.00480 0.00480 2.28567 R14 2.60421 0.00146 -0.00001 0.00954 0.00953 2.61374 R15 2.74662 -0.00024 0.00000 -0.00170 -0.00169 2.74493 R16 2.74551 0.00007 0.00000 0.00070 0.00070 2.74621 R17 2.06843 0.00000 0.00000 -0.00019 -0.00019 2.06824 R18 2.06769 -0.00001 0.00000 -0.00011 -0.00011 2.06758 R19 2.07053 0.00010 0.00000 0.00096 0.00095 2.07148 R20 2.07021 -0.00003 0.00000 0.00026 0.00026 2.07048 R21 2.06845 0.00003 0.00000 0.00000 0.00000 2.06845 R22 2.06753 0.00004 0.00000 0.00017 0.00017 2.06771 A1 1.84402 -0.00073 0.00000 0.00000 -0.00001 1.84401 A2 2.09353 0.00620 -0.00012 0.08302 0.08262 2.17615 A3 2.34564 -0.00548 0.00012 -0.08302 -0.08308 2.26256 A4 1.29721 0.00065 0.00000 0.00000 0.00001 1.29722 A5 2.07185 -0.00038 0.00000 0.00810 0.00468 2.07652 A6 2.09295 -0.00154 0.00002 -0.00283 -0.00586 2.08710 A7 2.02474 0.00259 -0.00012 0.05379 0.05084 2.07557 A8 1.29549 0.00023 0.00000 0.00000 0.00001 1.29550 A9 2.06494 -0.00076 -0.00001 0.01078 0.00747 2.07241 A10 2.12661 -0.00015 0.00001 0.00468 0.00165 2.12826 A11 2.00545 0.00158 -0.00011 0.04091 0.03785 2.04331 A12 1.84647 -0.00014 0.00000 0.00000 -0.00001 1.84645 A13 2.34067 -0.00576 0.00012 -0.08292 -0.08303 2.25764 A14 2.09604 0.00591 -0.00012 0.08273 0.08224 2.17827 A15 2.21589 0.00157 -0.00001 0.01313 0.01309 2.22899 A16 1.93263 0.00046 -0.00001 0.00939 0.00935 1.94198 A17 2.13452 -0.00201 0.00003 -0.02274 -0.02274 2.11178 A18 2.25795 0.00057 -0.00001 0.00775 0.00763 2.26558 A19 1.88683 0.00087 -0.00001 0.00948 0.00936 1.89619 A20 2.13737 -0.00141 0.00002 -0.01606 -0.01616 2.12121 A21 2.03550 -0.00046 0.00000 -0.00122 -0.00122 2.03428 A22 2.03668 0.00043 -0.00001 0.00577 0.00576 2.04244 A23 1.91809 0.00003 0.00000 -0.00025 -0.00024 1.91784 A24 1.90729 -0.00008 0.00000 -0.00129 -0.00129 1.90601 A25 1.78739 0.00002 0.00000 0.00073 0.00073 1.78812 A26 1.93379 0.00001 0.00000 0.00011 0.00011 1.93391 A27 1.95545 -0.00001 0.00000 0.00027 0.00027 1.95572 A28 1.95614 0.00002 0.00000 0.00038 0.00038 1.95652 A29 1.78784 -0.00002 0.00000 -0.00036 -0.00036 1.78748 A30 1.91980 0.00004 0.00000 -0.00017 -0.00017 1.91964 A31 1.90462 -0.00001 0.00000 -0.00068 -0.00068 1.90394 A32 1.95667 0.00001 0.00000 0.00095 0.00095 1.95762 A33 1.95599 0.00002 0.00000 0.00034 0.00034 1.95633 A34 1.93323 -0.00003 0.00000 -0.00015 -0.00015 1.93308 D1 -1.70027 -0.00054 -0.00064 0.04742 0.04719 -1.65308 D2 1.91041 -0.00280 -0.00036 -0.10567 -0.10441 1.80601 D3 1.44132 0.00067 -0.00049 0.01890 0.01680 1.45811 D4 -1.23118 -0.00158 -0.00020 -0.13418 -0.13480 -1.36599 D5 -0.00432 0.00036 0.00000 0.00000 -0.00012 -0.00444 D6 3.13099 0.00161 0.00022 -0.03853 -0.03628 3.09471 D7 3.13728 -0.00111 -0.00020 0.03458 0.03234 -3.11357 D8 -0.01060 0.00014 0.00002 -0.00396 -0.00382 -0.01442 D9 0.63699 0.00012 -0.00004 -0.00352 -0.00259 0.63440 D10 -2.55328 0.00078 -0.00001 0.02352 0.02461 -2.52867 D11 -2.04768 -0.00135 0.00020 -0.14129 -0.14219 -2.18988 D12 1.04523 -0.00069 0.00023 -0.11425 -0.11499 0.93024 D13 1.70930 0.00091 0.00074 -0.01297 -0.01305 1.69625 D14 -1.42707 -0.00008 0.00056 0.01968 0.02171 -1.40537 D15 -1.88859 0.00299 0.00044 0.13831 0.13729 -1.75130 D16 1.25822 0.00200 0.00026 0.17096 0.17204 1.43027 D17 -2.77968 -0.00117 0.00020 -0.11877 -0.11926 -2.89893 D18 0.34391 -0.00075 0.00028 -0.13288 -0.13339 0.21053 D19 -0.08001 0.00030 -0.00006 0.02082 0.02154 -0.05847 D20 3.04357 0.00071 0.00002 0.00671 0.00741 3.05099 D21 3.14120 -0.00020 -0.00003 0.00393 0.00379 -3.13819 D22 -0.01741 0.00024 0.00004 -0.00900 -0.00885 -0.02626 D23 -3.12860 -0.00034 -0.00001 -0.01689 -0.01675 3.13783 D24 -0.03161 0.00032 0.00002 0.00862 0.00849 -0.02312 D25 -3.01012 0.00000 0.00000 0.00174 0.00174 -3.00839 D26 -0.92680 0.00002 0.00000 0.00257 0.00256 -0.92423 D27 1.19736 0.00000 0.00000 0.00184 0.00184 1.19920 D28 -0.95921 0.00003 -0.00001 0.00335 0.00334 -0.95587 D29 1.16626 0.00001 0.00000 0.00251 0.00250 1.16877 D30 -3.04010 0.00001 0.00000 0.00275 0.00275 -3.03735 Item Value Threshold Converged? Maximum Force 0.005841 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.686897 0.001800 NO RMS Displacement 0.206576 0.001200 NO Predicted change in Energy=-2.490026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157053 2.469631 -0.477898 2 6 0 0.790691 1.649198 0.364000 3 6 0 -1.230747 1.002395 0.943173 4 6 0 -1.426312 2.065987 -0.110995 5 1 0 1.162395 2.065437 1.292321 6 1 0 -1.297752 1.285168 1.987888 7 6 0 -1.331336 -0.442322 0.627566 8 6 0 1.510782 0.500173 -0.248791 9 8 0 -1.425770 -1.367341 1.406848 10 8 0 1.965283 0.376285 -1.362807 11 8 0 -1.347483 -0.657203 -0.737124 12 8 0 1.636762 -0.499081 0.699195 13 6 0 2.314023 -1.717430 0.288315 14 1 0 1.832896 -2.127616 -0.605058 15 1 0 3.367875 -1.495756 0.095067 16 1 0 2.182593 -2.366898 1.161544 17 6 0 -1.448189 -2.038229 -1.175913 18 1 0 -1.299888 -1.952950 -2.258124 19 1 0 -0.668646 -2.640281 -0.698478 20 1 0 -2.442008 -2.421592 -0.925725 21 1 0 0.145739 3.222612 -1.180762 22 1 0 -2.378898 2.430070 -0.444254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510007 0.000000 3 C 2.307605 2.200002 0.000000 4 C 1.381508 2.305305 1.510213 0.000000 5 H 2.244547 1.083143 2.641797 2.944605 0.000000 6 H 2.963823 2.670416 1.084381 2.243104 2.673005 7 C 3.328732 2.991140 1.482205 2.616506 3.598534 8 C 2.590932 1.488054 3.031334 3.331258 2.224062 9 O 4.459178 3.885838 2.422536 3.753877 4.300661 10 O 3.109577 2.445779 3.990510 3.990619 3.247702 11 O 3.355803 3.332229 2.364591 2.795356 4.222666 12 O 3.662864 2.333087 3.246008 4.076568 2.674618 13 C 4.921868 3.696005 4.515715 5.335147 4.079750 14 H 5.011062 4.036037 4.645417 5.334120 4.650948 15 H 5.336451 4.074916 5.301639 5.976011 4.356566 16 H 5.617270 4.324639 4.801116 5.856110 4.550111 17 C 4.740787 4.580506 3.712573 4.240179 5.454118 18 H 4.902500 4.921537 4.357424 4.558289 5.900503 19 H 5.140193 4.653832 4.034856 4.802931 5.427686 20 H 5.417160 5.355844 4.084558 4.672664 6.168053 21 H 1.073630 2.297364 3.366776 2.225652 2.913551 22 H 2.222452 3.362935 2.298143 1.072865 3.960986 6 7 8 9 10 6 H 0.000000 7 C 2.199052 0.000000 8 C 3.675162 3.119925 0.000000 9 O 2.718420 1.213202 3.853840 0.000000 10 O 4.764517 3.936927 1.209525 4.712798 0.000000 11 O 3.346786 1.381598 3.122125 2.259877 3.526187 12 O 3.668195 2.969505 1.383133 3.260943 2.264076 13 C 4.994904 3.876807 2.418975 3.919149 2.689139 14 H 5.307676 3.791034 2.671321 3.904444 2.619396 15 H 5.751903 4.845190 2.747866 4.971548 2.756302 16 H 5.112068 4.041884 3.265038 3.752276 3.734250 17 C 4.590996 2.411039 4.007312 2.668567 4.185284 18 H 5.339854 3.257329 4.237346 3.713597 4.109535 19 H 4.798072 2.651146 3.848971 2.574104 4.059383 20 H 4.851653 2.750239 4.961804 2.754103 5.238642 21 H 3.984683 4.345520 3.184900 5.498458 3.383113 22 H 2.897412 3.239880 4.346530 4.330747 4.892206 11 12 13 14 15 11 O 0.000000 12 O 3.315680 0.000000 13 C 3.947434 1.453230 0.000000 14 H 3.506332 2.095631 1.094464 0.000000 15 H 4.861103 2.086884 1.094116 1.801550 0.000000 16 H 4.357687 2.000110 1.096180 1.816707 1.816908 17 C 1.452553 3.924529 4.049829 3.331574 5.010403 18 H 1.998666 4.413999 4.427209 3.546473 5.247338 19 H 2.096405 3.442838 3.274405 2.555242 4.270030 20 H 2.084856 4.792992 4.958787 4.296981 5.971091 21 H 4.180848 4.428136 5.591391 5.639404 5.854306 22 H 3.268156 5.100288 6.305706 6.207864 6.980572 16 17 18 19 20 16 H 0.000000 17 C 4.330624 0.000000 18 H 4.898281 1.095649 0.000000 19 H 3.415258 1.094577 1.817522 0.000000 20 H 5.074112 1.094183 1.816411 1.801188 0.000000 21 H 6.393574 5.497006 5.480602 5.938799 6.214380 22 H 6.811512 4.622471 4.864695 5.357056 4.875902 21 22 21 H 0.000000 22 H 2.746700 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 0.856335 2.329748 0.454576 2 6 0 -0.233387 1.792976 -0.442365 3 6 0 1.543696 0.567714 -0.867473 4 6 0 1.973098 1.562674 0.184387 5 1 0 -0.406418 2.268448 -1.400064 6 1 0 1.757760 0.784182 -1.908242 7 6 0 1.196990 -0.832619 -0.527184 8 6 0 -1.295900 0.923781 0.131975 9 8 0 1.067038 -1.770312 -1.285935 10 8 0 -1.837724 0.974182 1.212178 11 8 0 1.061443 -0.997787 0.837792 12 8 0 -1.646961 -0.026385 -0.809830 13 6 0 -2.675830 -0.980980 -0.432932 14 1 0 -2.394367 -1.483627 0.497647 15 1 0 -3.629040 -0.456263 -0.318251 16 1 0 -2.683870 -1.669033 -1.286236 17 6 0 0.725510 -2.333188 1.300138 18 1 0 0.539040 -2.172839 2.367829 19 1 0 -0.163430 -2.698014 0.775939 20 1 0 1.577855 -2.996944 1.126433 21 1 0 0.742131 3.160984 1.124415 22 1 0 2.966899 1.644884 0.580165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462649 0.9674381 0.6749500 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 432.8276131719 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973169 -0.001370 0.000093 0.230086 Ang= -26.60 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) = -0.138104480960 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9965 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 -0.034679056 -0.023098742 0.023867166 2 6 -0.069746744 -0.019001710 0.004699029 3 6 0.061128553 0.023098076 -0.034306334 4 6 0.049231285 0.003500419 0.000975823 5 1 0.002183176 -0.000031575 -0.001670183 6 1 -0.003132764 -0.001199405 -0.000421068 7 6 -0.005865829 0.002959679 0.003552745 8 6 0.000451016 0.006038337 -0.000930850 9 8 0.001127611 0.004065731 -0.001676680 10 8 -0.002019784 0.001242865 0.003736033 11 8 -0.000078732 0.002628505 0.001211197 12 8 0.000205361 0.003198105 0.000329515 13 6 -0.000113083 0.000916944 -0.000651825 14 1 0.000064023 0.000064951 0.000016312 15 1 -0.000004095 0.000030784 0.000016502 16 1 -0.000285510 0.000302723 0.000090165 17 6 0.000134349 0.000039476 0.000623466 18 1 0.000078009 0.000152633 0.000027073 19 1 -0.000116936 -0.000122884 -0.000052921 20 1 -0.000034036 -0.000067153 0.000033968 21 1 0.001495115 -0.002260237 -0.000037828 22 1 -0.000021928 -0.002457522 0.000568696 ------------------------------------------------------------------- Cartesian Forces: Max 0.069746744 RMS 0.015386227 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 0.058963038 RMS 0.009361418 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.49D-04 DEPred=-2.49D-03 R=-6.00D-02 Trust test=-6.00D-02 RLast= 4.30D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50758. Iteration 1 RMS(Cart)= 0.10448771 RMS(Int)= 0.00166180 Iteration 2 RMS(Cart)= 0.00215738 RMS(Int)= 0.00024702 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00024702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024702 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85350 -0.02049 -0.00374 0.00000 -0.00375 2.84975 R2 2.61067 -0.05251 0.00200 0.00000 0.00198 2.61266 R3 2.02887 -0.00114 -0.00440 0.00000 -0.00440 2.02446 R4 4.15740 -0.05896 0.00000 0.00000 -0.00001 4.15740 R5 2.04684 -0.00069 0.00527 0.00000 0.00527 2.05211 R6 2.81201 -0.01100 -0.01493 0.00000 -0.01493 2.79708 R7 2.85389 -0.02093 -0.00375 0.00000 -0.00376 2.85013 R8 2.04918 -0.00052 0.00504 0.00000 0.00504 2.05422 R9 2.80096 -0.00988 -0.01138 0.00000 -0.01138 2.78958 R10 2.02742 -0.00099 -0.00453 0.00000 -0.00453 2.02290 R11 2.29262 -0.00426 -0.00345 0.00000 -0.00345 2.28917 R12 2.61084 -0.00223 -0.00611 0.00000 -0.00611 2.60473 R13 2.28567 -0.00433 -0.00243 0.00000 -0.00243 2.28324 R14 2.61374 -0.00341 -0.00484 0.00000 -0.00484 2.60890 R15 2.74493 -0.00020 0.00086 0.00000 0.00086 2.74579 R16 2.74621 -0.00111 -0.00035 0.00000 -0.00035 2.74585 R17 2.06824 -0.00007 0.00010 0.00000 0.00010 2.06833 R18 2.06758 0.00000 0.00006 0.00000 0.00006 2.06764 R19 2.07148 -0.00007 -0.00048 0.00000 -0.00048 2.07100 R20 2.07048 0.00000 -0.00013 0.00000 -0.00013 2.07034 R21 2.06845 -0.00004 0.00000 0.00000 0.00000 2.06845 R22 2.06771 0.00006 -0.00009 0.00000 -0.00009 2.06762 A1 1.84401 0.00075 0.00000 0.00000 0.00001 1.84401 A2 2.17615 -0.00225 -0.04193 0.00000 -0.04187 2.13428 A3 2.26256 0.00147 0.04217 0.00000 0.04222 2.30478 A4 1.29722 -0.00091 -0.00001 0.00000 -0.00001 1.29721 A5 2.07652 0.00093 -0.00237 0.00000 -0.00150 2.07502 A6 2.08710 -0.00033 0.00297 0.00000 0.00372 2.09082 A7 2.07557 -0.00186 -0.02580 0.00000 -0.02511 2.05046 A8 1.29550 -0.00083 0.00000 0.00000 -0.00001 1.29549 A9 2.07241 0.00113 -0.00379 0.00000 -0.00296 2.06945 A10 2.12826 -0.00082 -0.00084 0.00000 -0.00009 2.12816 A11 2.04331 -0.00146 -0.01921 0.00000 -0.01849 2.02482 A12 1.84645 0.00098 0.00001 0.00000 0.00001 1.84646 A13 2.25764 0.00139 0.04214 0.00000 0.04221 2.29985 A14 2.17827 -0.00236 -0.04174 0.00000 -0.04166 2.13662 A15 2.22899 -0.00045 -0.00665 0.00000 -0.00664 2.22235 A16 1.94198 -0.00221 -0.00475 0.00000 -0.00474 1.93724 A17 2.11178 0.00267 0.01154 0.00000 0.01155 2.12333 A18 2.26558 0.00018 -0.00387 0.00000 -0.00385 2.26173 A19 1.89619 -0.00247 -0.00475 0.00000 -0.00473 1.89147 A20 2.12121 0.00226 0.00820 0.00000 0.00823 2.12945 A21 2.03428 -0.00114 0.00062 0.00000 0.00062 2.03490 A22 2.04244 -0.00182 -0.00293 0.00000 -0.00293 2.03952 A23 1.91784 0.00008 0.00012 0.00000 0.00012 1.91797 A24 1.90601 0.00005 0.00065 0.00000 0.00065 1.90666 A25 1.78812 -0.00065 -0.00037 0.00000 -0.00037 1.78775 A26 1.93391 0.00006 -0.00006 0.00000 -0.00006 1.93385 A27 1.95572 0.00017 -0.00014 0.00000 -0.00014 1.95558 A28 1.95652 0.00024 -0.00019 0.00000 -0.00019 1.95633 A29 1.78748 -0.00030 0.00018 0.00000 0.00018 1.78766 A30 1.91964 0.00028 0.00009 0.00000 0.00009 1.91972 A31 1.90394 0.00005 0.00035 0.00000 0.00035 1.90428 A32 1.95762 0.00000 -0.00048 0.00000 -0.00048 1.95714 A33 1.95633 0.00008 -0.00017 0.00000 -0.00017 1.95616 A34 1.93308 -0.00011 0.00008 0.00000 0.00008 1.93316 D1 -1.65308 -0.00041 -0.02395 0.00000 -0.02408 -1.67716 D2 1.80601 0.00435 0.05299 0.00000 0.05259 1.85860 D3 1.45811 -0.00132 -0.00853 0.00000 -0.00812 1.44999 D4 -1.36599 0.00344 0.06842 0.00000 0.06855 -1.29744 D5 -0.00444 -0.00136 0.00006 0.00000 0.00009 -0.00435 D6 3.09471 -0.00133 0.01841 0.00000 0.01792 3.11263 D7 -3.11357 -0.00029 -0.01642 0.00000 -0.01592 -3.12949 D8 -0.01442 -0.00026 0.00194 0.00000 0.00191 -0.01251 D9 0.63440 -0.00242 0.00132 0.00000 0.00106 0.63546 D10 -2.52867 -0.00373 -0.01249 0.00000 -0.01279 -2.54145 D11 -2.18988 0.00183 0.07217 0.00000 0.07247 -2.11741 D12 0.93024 0.00053 0.05836 0.00000 0.05862 0.98887 D13 1.69625 0.00052 0.00662 0.00000 0.00685 1.70310 D14 -1.40537 0.00038 -0.01102 0.00000 -0.01138 -1.41675 D15 -1.75130 -0.00408 -0.06968 0.00000 -0.06932 -1.82062 D16 1.43027 -0.00422 -0.08733 0.00000 -0.08755 1.34272 D17 -2.89893 0.00146 0.06053 0.00000 0.06072 -2.83821 D18 0.21053 0.00178 0.06770 0.00000 0.06791 0.27844 D19 -0.05847 -0.00264 -0.01094 0.00000 -0.01115 -0.06962 D20 3.05099 -0.00232 -0.00376 0.00000 -0.00395 3.04704 D21 -3.13819 -0.00010 -0.00192 0.00000 -0.00190 -3.14009 D22 -0.02626 0.00014 0.00449 0.00000 0.00446 -0.02179 D23 3.13783 0.00073 0.00850 0.00000 0.00847 -3.13689 D24 -0.02312 -0.00047 -0.00431 0.00000 -0.00428 -0.02739 D25 -3.00839 0.00005 -0.00088 0.00000 -0.00088 -3.00927 D26 -0.92423 0.00002 -0.00130 0.00000 -0.00130 -0.92553 D27 1.19920 0.00009 -0.00093 0.00000 -0.00093 1.19826 D28 -0.95587 0.00003 -0.00170 0.00000 -0.00170 -0.95757 D29 1.16877 0.00018 -0.00127 0.00000 -0.00127 1.16750 D30 -3.03735 0.00015 -0.00139 0.00000 -0.00139 -3.03875 Item Value Threshold Converged? Maximum Force 0.011004 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.345343 0.001800 NO RMS Displacement 0.104811 0.001200 NO Predicted change in Energy=-1.128335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136146 2.447639 -0.476182 2 6 0 0.796558 1.624107 0.375871 3 6 0 -1.234271 0.979846 0.924195 4 6 0 -1.412310 2.045215 -0.128437 5 1 0 1.173700 2.048350 1.301630 6 1 0 -1.322973 1.262457 1.970109 7 6 0 -1.417407 -0.453655 0.623113 8 6 0 1.572430 0.522389 -0.236573 9 8 0 -1.588259 -1.354562 1.414697 10 8 0 2.078600 0.453074 -1.331481 11 8 0 -1.403938 -0.678323 -0.736752 12 8 0 1.695367 -0.491847 0.691970 13 6 0 2.436656 -1.671978 0.280734 14 1 0 2.009015 -2.077765 -0.641450 15 1 0 3.488080 -1.405478 0.137069 16 1 0 2.295373 -2.347763 1.131852 17 6 0 -1.577046 -2.054269 -1.170388 18 1 0 -1.390490 -1.987102 -2.247875 19 1 0 -0.851394 -2.699824 -0.665627 20 1 0 -2.599938 -2.373497 -0.949203 21 1 0 0.220714 3.181654 -1.170125 22 1 0 -2.377363 2.371589 -0.457163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 C 2.306805 2.199999 0.000000 4 C 1.382558 2.304508 1.508225 0.000000 5 H 2.244046 1.085932 2.661293 2.955089 0.000000 6 H 2.966067 2.676714 1.087048 2.241559 2.701457 7 C 3.356722 3.046286 1.476182 2.609445 3.665276 8 C 2.585195 1.480151 3.071517 3.352516 2.203091 9 O 4.487850 3.954616 2.411506 3.737741 4.384179 10 O 3.100795 2.435159 4.042360 4.021030 3.208897 11 O 3.383317 3.373618 2.353095 2.790659 4.270125 12 O 3.655078 2.320568 3.286729 4.094803 2.663911 13 C 4.915636 3.682818 4.574048 5.366515 4.059326 14 H 5.010819 4.026021 4.724312 5.382156 4.636608 15 H 5.325186 4.059520 5.348825 5.999300 4.317579 16 H 5.611946 4.312042 4.855356 5.885023 4.540130 17 C 4.777582 4.642775 3.702786 4.233033 5.523492 18 H 4.937531 4.970719 4.346172 4.555444 5.954740 19 H 5.200370 4.743084 4.026673 4.808180 5.524153 20 H 5.434830 5.410438 4.076712 4.648562 6.233725 21 H 1.071300 2.268844 3.369141 2.245746 2.881342 22 H 2.242587 3.365478 2.269748 1.070470 3.975913 6 7 8 9 10 6 H 0.000000 7 C 2.183656 0.000000 8 C 3.714903 3.260497 0.000000 9 O 2.688429 1.211376 4.029838 0.000000 10 O 4.808981 4.106660 1.208237 4.924926 0.000000 11 O 3.331708 1.378364 3.248177 2.262743 3.709694 12 O 3.717741 3.113769 1.380572 3.471140 2.265854 13 C 5.059615 4.056517 2.414485 4.193634 2.691335 14 H 5.392538 3.997151 2.667458 4.206084 2.624143 15 H 5.798633 5.020558 2.743355 5.234897 2.756354 16 H 5.179651 4.198951 3.260829 4.018588 3.736266 17 C 4.574707 2.409169 4.174970 2.678130 4.435816 18 H 5.324996 3.254958 4.372845 3.722049 4.339218 19 H 4.782171 2.650754 4.054833 2.584656 4.355340 20 H 4.834582 2.748882 5.128611 2.765817 5.479448 21 H 3.990910 4.372026 3.125755 5.525482 3.304985 22 H 2.869418 3.173407 4.366813 4.243907 4.929577 11 12 13 14 15 11 O 0.000000 12 O 3.417852 0.000000 13 C 4.095459 1.453043 0.000000 14 H 3.689955 2.095595 1.094515 0.000000 15 H 5.022365 2.087213 1.094145 1.801581 0.000000 16 H 4.468065 1.999482 1.095923 1.816453 1.816602 17 C 1.453008 4.076546 4.285056 3.624936 5.271231 18 H 1.999144 4.516745 4.597848 3.761044 5.461381 19 H 2.096862 3.633761 3.572581 2.927367 4.598987 20 H 2.085465 4.968269 5.231840 4.628673 6.259473 21 H 4.210312 4.374541 5.529298 5.580233 5.781541 22 H 3.213672 5.109491 6.330063 6.250681 7.001626 16 17 18 19 20 16 H 0.000000 17 C 4.514652 0.000000 18 H 5.013802 1.095579 0.000000 19 H 3.641019 1.094577 1.817170 0.000000 20 H 5.319353 1.094137 1.816208 1.801197 0.000000 21 H 6.338593 5.535957 5.520286 5.999643 6.234146 22 H 6.828741 4.553835 4.814432 5.300120 4.775718 21 22 21 H 0.000000 22 H 2.813276 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 -0.103681 2.453782 0.452248 2 6 0 -0.900777 1.543544 -0.447886 3 6 0 1.211265 1.081769 -0.855363 4 6 0 1.223508 2.165999 0.192987 5 1 0 -1.252908 1.925659 -1.401426 6 1 0 1.342687 1.364124 -1.896841 7 6 0 1.502165 -0.327231 -0.524894 8 6 0 -1.613149 0.380395 0.126970 9 8 0 1.804760 -1.214368 -1.292264 10 8 0 -2.181809 0.273056 1.187602 11 8 0 1.419707 -0.542949 0.833986 12 8 0 -1.583364 -0.647089 -0.794642 13 6 0 -2.241126 -1.886570 -0.417323 14 1 0 -1.840231 -2.245765 0.535686 15 1 0 -3.319377 -1.715226 -0.345422 16 1 0 -1.984215 -2.552588 -1.248867 17 6 0 1.686778 -1.894636 1.295340 18 1 0 1.424643 -1.837285 2.357549 19 1 0 1.056686 -2.606555 0.752889 20 1 0 2.746493 -2.121598 1.144911 21 1 0 -0.569744 3.157236 1.112264 22 1 0 2.131714 2.580493 0.579335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0662582 0.8966612 0.6440996 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 429.6033190273 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 -0.000626 0.000138 0.038173 Ang= -4.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981243 0.000791 0.000142 -0.192773 Ang= 22.23 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) = -0.139291057966 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9965 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 -0.036632733 -0.024411820 0.023535883 2 6 -0.069480771 -0.014095267 0.007418868 3 6 0.060125812 0.026807977 -0.028664374 4 6 0.051112214 0.003052463 0.000752139 5 1 0.000014577 -0.000156122 -0.001040438 6 1 -0.001456612 -0.000257279 -0.000886981 7 6 -0.001729229 0.002951042 0.001721241 8 6 -0.000839938 0.002932669 -0.000384843 9 8 0.000910696 0.000476307 -0.000643333 10 8 -0.001027347 -0.000142513 0.001053169 11 8 0.000095176 0.000677407 -0.000400985 12 8 0.000212184 0.000789743 0.000245302 13 6 -0.000098378 0.000393236 -0.000299861 14 1 0.000002511 0.000027117 0.000012184 15 1 -0.000013336 0.000033332 0.000013617 16 1 -0.000143151 0.000112947 0.000066629 17 6 0.000116448 0.000122489 0.000401542 18 1 0.000034276 0.000078141 0.000032204 19 1 -0.000033725 -0.000065760 -0.000016229 20 1 -0.000035417 -0.000040934 0.000030811 21 1 -0.001850228 -0.000138994 -0.001175129 22 1 0.000716969 0.000853817 -0.001771415 ------------------------------------------------------------------- Cartesian Forces: Max 0.069480771 RMS 0.015272183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063922683 RMS 0.009513826 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00610 0.00688 0.00782 0.00906 Eigenvalues --- 0.00978 0.00993 0.01085 0.01127 0.01972 Eigenvalues --- 0.02029 0.02234 0.02314 0.05596 0.07421 Eigenvalues --- 0.10265 0.10267 0.10924 0.10928 0.15307 Eigenvalues --- 0.15412 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21901 0.22182 Eigenvalues --- 0.24799 0.24994 0.24999 0.25000 0.25017 Eigenvalues --- 0.25117 0.29316 0.31729 0.32002 0.32320 Eigenvalues --- 0.34165 0.34172 0.34286 0.34296 0.34336 Eigenvalues --- 0.34340 0.35808 0.37727 0.37841 0.37930 Eigenvalues --- 0.38128 0.49499 0.50105 1.01211 1.02550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21085419D-03 EMin= 2.30093627D-03 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.06843017 RMS(Int)= 0.00209810 Iteration 2 RMS(Cart)= 0.00298318 RMS(Int)= 0.00024401 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00024399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024399 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84975 -0.01730 0.00000 -0.01964 -0.01963 2.83013 R2 2.61266 -0.05497 0.00000 0.01065 0.01068 2.62333 R3 2.02446 0.00005 0.00000 0.00393 0.00393 2.02839 R4 4.15740 -0.06392 0.00000 0.00000 0.00000 4.15740 R5 2.05211 -0.00094 0.00000 -0.01108 -0.01108 2.04103 R6 2.79708 -0.00438 0.00001 -0.00959 -0.00958 2.78750 R7 2.85013 -0.01739 0.00000 -0.01965 -0.01964 2.83049 R8 2.05422 -0.00080 0.00000 -0.01052 -0.01052 2.04370 R9 2.78958 -0.00423 0.00001 -0.01239 -0.01238 2.77720 R10 2.02290 0.00016 0.00000 0.00430 0.00430 2.02720 R11 2.28917 -0.00090 0.00000 0.00192 0.00192 2.29109 R12 2.60473 -0.00017 0.00000 0.00405 0.00405 2.60878 R13 2.28324 -0.00138 0.00000 0.00074 0.00074 2.28398 R14 2.60890 -0.00097 0.00000 0.00125 0.00125 2.61015 R15 2.74579 -0.00023 0.00000 -0.00129 -0.00129 2.74449 R16 2.74585 -0.00053 0.00000 -0.00113 -0.00113 2.74472 R17 2.06833 -0.00002 0.00000 -0.00012 -0.00012 2.06821 R18 2.06764 -0.00001 0.00000 -0.00006 -0.00006 2.06758 R19 2.07100 0.00000 0.00000 0.00034 0.00034 2.07133 R20 2.07034 -0.00002 0.00000 0.00002 0.00002 2.07036 R21 2.06845 0.00001 0.00000 0.00002 0.00002 2.06847 R22 2.06762 0.00005 0.00000 0.00020 0.00020 2.06782 A1 1.84401 -0.00014 0.00000 0.00000 -0.00001 1.84401 A2 2.13428 0.00210 0.00002 0.04661 0.04648 2.18076 A3 2.30478 -0.00196 -0.00002 -0.04624 -0.04640 2.25838 A4 1.29721 0.00003 0.00000 0.00000 0.00000 1.29721 A5 2.07502 0.00044 0.00000 -0.01278 -0.01311 2.06192 A6 2.09082 -0.00144 0.00000 -0.02021 -0.02062 2.07020 A7 2.05046 0.00061 0.00001 0.01536 0.01484 2.06530 A8 1.29549 -0.00020 0.00000 0.00000 0.00001 1.29550 A9 2.06945 0.00021 0.00000 -0.01310 -0.01356 2.05589 A10 2.12816 -0.00068 0.00000 -0.01370 -0.01420 2.11396 A11 2.02482 0.00013 0.00001 0.00790 0.00731 2.03212 A12 1.84646 0.00030 0.00000 0.00000 -0.00001 1.84646 A13 2.29985 -0.00213 -0.00002 -0.04579 -0.04592 2.25392 A14 2.13662 0.00185 0.00002 0.04628 0.04619 2.18280 A15 2.22235 0.00059 0.00000 0.00717 0.00689 2.22924 A16 1.93724 -0.00087 0.00000 -0.00009 -0.00036 1.93687 A17 2.12333 0.00030 -0.00001 -0.00612 -0.00641 2.11692 A18 2.26173 0.00046 0.00000 0.00428 0.00428 2.26601 A19 1.89147 -0.00089 0.00000 -0.00069 -0.00069 1.89078 A20 2.12945 0.00043 0.00000 -0.00356 -0.00356 2.12588 A21 2.03490 -0.00084 0.00000 -0.00362 -0.00362 2.03128 A22 2.03952 -0.00071 0.00000 -0.00097 -0.00097 2.03855 A23 1.91797 0.00002 0.00000 0.00007 0.00007 1.91804 A24 1.90666 0.00000 0.00000 -0.00033 -0.00033 1.90633 A25 1.78775 -0.00030 0.00000 -0.00169 -0.00169 1.78606 A26 1.93385 0.00005 0.00000 0.00050 0.00050 1.93435 A27 1.95558 0.00008 0.00000 0.00040 0.00040 1.95598 A28 1.95633 0.00012 0.00000 0.00086 0.00086 1.95718 A29 1.78766 -0.00015 0.00000 -0.00096 -0.00096 1.78670 A30 1.91972 0.00012 0.00000 0.00066 0.00066 1.92038 A31 1.90428 0.00003 0.00000 -0.00002 -0.00002 1.90426 A32 1.95714 0.00000 0.00000 0.00029 0.00029 1.95743 A33 1.95616 0.00005 0.00000 0.00038 0.00038 1.95654 A34 1.93316 -0.00005 0.00000 -0.00036 -0.00036 1.93280 D1 -1.67716 -0.00081 0.00001 -0.03086 -0.03106 -1.70821 D2 1.85860 0.00016 -0.00003 0.01530 0.01457 1.87317 D3 1.44999 -0.00030 0.00000 -0.00806 -0.00735 1.44264 D4 -1.29744 0.00067 -0.00004 0.03811 0.03828 -1.25916 D5 -0.00435 -0.00036 0.00000 -0.00001 -0.00006 -0.00441 D6 3.11263 0.00063 -0.00001 0.02446 0.02364 3.13627 D7 -3.12949 -0.00099 0.00001 -0.02715 -0.02633 3.12736 D8 -0.01251 0.00000 0.00000 -0.00268 -0.00263 -0.01514 D9 0.63546 -0.00099 0.00000 -0.11112 -0.11129 0.52417 D10 -2.54145 -0.00106 0.00001 -0.11018 -0.11034 -2.65180 D11 -2.11741 0.00000 -0.00004 -0.05950 -0.05937 -2.17678 D12 0.98887 -0.00007 -0.00003 -0.05856 -0.05843 0.93044 D13 1.70310 0.00107 0.00000 0.06130 0.06149 1.76459 D14 -1.41675 0.00026 0.00001 0.04121 0.04061 -1.37614 D15 -1.82062 0.00008 0.00004 0.00595 0.00660 -1.81402 D16 1.34272 -0.00073 0.00004 -0.01414 -0.01428 1.32843 D17 -2.83821 -0.00015 -0.00003 -0.05116 -0.05114 -2.88936 D18 0.27844 0.00048 -0.00003 -0.00716 -0.00702 0.27142 D19 -0.06962 -0.00109 0.00001 -0.10935 -0.10952 -0.17914 D20 3.04704 -0.00047 0.00000 -0.06535 -0.06540 2.98164 D21 -3.14009 -0.00037 0.00000 -0.02457 -0.02444 3.11866 D22 -0.02179 0.00022 0.00000 0.01675 0.01661 -0.00518 D23 -3.13689 -0.00001 0.00000 -0.00340 -0.00340 -3.14029 D24 -0.02739 -0.00007 0.00000 -0.00236 -0.00236 -0.02975 D25 -3.00927 0.00001 0.00000 0.00164 0.00164 -3.00763 D26 -0.92553 -0.00001 0.00000 0.00175 0.00175 -0.92378 D27 1.19826 0.00002 0.00000 0.00171 0.00171 1.19997 D28 -0.95757 0.00000 0.00000 0.00446 0.00447 -0.95310 D29 1.16750 0.00007 0.00000 0.00492 0.00492 1.17242 D30 -3.03875 0.00006 0.00000 0.00488 0.00488 -3.03387 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.310137 0.001800 NO RMS Displacement 0.068825 0.001200 NO Predicted change in Energy=-6.394930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114762 2.414808 -0.455576 2 6 0 0.788774 1.583085 0.401616 3 6 0 -1.258441 0.981122 0.936926 4 6 0 -1.406457 2.037461 -0.114613 5 1 0 1.181308 2.024314 1.305929 6 1 0 -1.409102 1.271181 1.967832 7 6 0 -1.462493 -0.439466 0.620528 8 6 0 1.547014 0.485693 -0.228196 9 8 0 -1.612620 -1.358317 1.397102 10 8 0 1.968869 0.383931 -1.356234 11 8 0 -1.443316 -0.649579 -0.743762 12 8 0 1.775236 -0.487617 0.724898 13 6 0 2.515954 -1.661662 0.297645 14 1 0 2.030013 -2.111998 -0.573494 15 1 0 3.544892 -1.372865 0.063184 16 1 0 2.459490 -2.308344 1.180852 17 6 0 -1.605213 -2.022914 -1.187590 18 1 0 -1.414608 -1.945817 -2.263711 19 1 0 -0.877553 -2.667686 -0.684700 20 1 0 -2.626915 -2.350624 -0.972884 21 1 0 0.215856 3.135789 -1.178779 22 1 0 -2.340968 2.399764 -0.496988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497638 0.000000 3 C 2.302720 2.200001 0.000000 4 C 1.388208 2.300432 1.497830 0.000000 5 H 2.221528 1.080068 2.678953 2.952057 0.000000 6 H 2.975921 2.716795 1.081481 2.218957 2.777687 7 C 3.334855 3.034277 1.469631 2.584326 3.678270 8 C 2.556303 1.475080 3.077911 3.338244 2.203324 9 O 4.462339 3.925497 2.410431 3.722780 4.388227 10 O 3.045844 2.433235 4.003842 3.958360 3.224627 11 O 3.352397 3.358408 2.349059 2.759958 4.270783 12 O 3.659192 2.316339 3.377180 4.147767 2.645779 13 C 4.909747 3.677274 4.651778 5.407289 4.047757 14 H 5.010582 4.018103 4.760534 5.407209 4.621862 15 H 5.292320 4.055658 5.420026 6.014798 4.321084 16 H 5.622530 4.306010 4.970221 5.959010 4.518996 17 C 4.738213 4.610855 3.695680 4.204454 5.510208 18 H 4.896324 4.940851 4.339981 4.526057 5.936585 19 H 5.144520 4.693164 4.011053 4.768978 5.496942 20 H 5.411825 5.387972 4.076840 4.634807 6.231824 21 H 1.073380 2.288400 3.360410 2.229501 2.888122 22 H 2.226642 3.357043 2.289219 1.072746 3.974657 6 7 8 9 10 6 H 0.000000 7 C 2.178163 0.000000 8 C 3.765388 3.260886 0.000000 9 O 2.698409 1.212392 4.003155 0.000000 10 O 4.821547 4.044727 1.208630 4.841834 0.000000 11 O 3.323136 1.380508 3.239864 2.261477 3.617495 12 O 3.844251 3.239769 1.381234 3.561958 2.264553 13 C 5.176597 4.174452 2.413812 4.283216 2.686832 14 H 5.452683 4.052240 2.664680 4.209520 2.616502 15 H 5.929647 5.124038 2.744204 5.327239 2.754074 16 H 5.329010 4.380482 3.259551 4.187051 3.731737 17 C 4.565765 2.407689 4.141265 2.668779 4.312240 18 H 5.315549 3.254261 4.338981 3.712939 4.207036 19 H 4.778404 2.647779 4.003838 2.566840 4.226754 20 H 4.821654 2.747246 5.101071 2.762300 5.361528 21 H 4.002301 4.340139 3.114257 5.493221 3.267609 22 H 2.866604 3.175183 4.341926 4.270977 4.834934 11 12 13 14 15 11 O 0.000000 12 O 3.541507 0.000000 13 C 4.217186 1.452443 0.000000 14 H 3.772489 2.095077 1.094451 0.000000 15 H 5.104559 2.086435 1.094116 1.801814 0.000000 16 H 4.656988 1.997785 1.096102 1.816792 1.817251 17 C 1.452324 4.176385 4.395502 3.687807 5.339530 18 H 1.997824 4.607954 4.700064 3.840555 5.508117 19 H 2.096744 3.711733 3.673279 2.962279 4.668395 20 H 2.084936 5.072691 5.342098 4.680110 6.334086 21 H 4.155851 4.380037 5.521396 5.585410 5.740463 22 H 3.188286 5.174274 6.380933 6.282302 7.013549 16 17 18 19 20 16 H 0.000000 17 C 4.713046 0.000000 18 H 5.196641 1.095587 0.000000 19 H 3.839957 1.094586 1.817361 0.000000 20 H 5.523756 1.094243 1.816533 1.801067 0.000000 21 H 6.343528 5.470703 5.445935 5.926212 6.182594 22 H 6.930067 4.536336 4.781582 5.277866 4.782722 21 22 21 H 0.000000 22 H 2.746620 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 0.082004 2.423870 0.449409 2 6 0 -0.774644 1.582387 -0.445567 3 6 0 1.299294 0.990089 -0.879123 4 6 0 1.390699 2.052605 0.172638 5 1 0 -1.125992 2.016662 -1.369962 6 1 0 1.497442 1.275836 -1.903177 7 6 0 1.496183 -0.427624 -0.545747 8 6 0 -1.555797 0.483638 0.153107 9 8 0 1.688619 -1.349467 -1.309336 10 8 0 -2.030563 0.385037 1.260203 11 8 0 1.412947 -0.630948 0.817166 12 8 0 -1.732507 -0.495837 -0.804603 13 6 0 -2.486020 -1.672155 -0.407006 14 1 0 -2.039734 -2.115141 0.488770 15 1 0 -3.526655 -1.388390 -0.223573 16 1 0 -2.383610 -2.322942 -1.283036 17 6 0 1.561359 -2.001021 1.275555 18 1 0 1.319024 -1.919635 2.340900 19 1 0 0.862344 -2.652706 0.741885 20 1 0 2.594044 -2.323641 1.111715 21 1 0 -0.287015 3.146490 1.152111 22 1 0 2.303726 2.422468 0.597334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0748929 0.8821191 0.6448555 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 429.4019226123 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.002449 -0.009785 0.040544 Ang= -4.79 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) = -0.139449626497 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9965 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 -0.047907226 -0.020733127 0.018800933 2 6 -0.067493599 -0.009445554 0.006092529 3 6 0.055689218 0.026553946 -0.027319354 4 6 0.055264671 0.009302354 -0.007177799 5 1 0.000732069 -0.000898386 0.003142425 6 1 0.000718140 -0.000168598 0.002972054 7 6 0.002801570 -0.004333777 0.001156553 8 6 0.001826257 -0.001777378 -0.000419396 9 8 -0.000501341 0.001884570 -0.000998306 10 8 -0.000969114 0.000114297 0.001103121 11 8 -0.000825560 0.000953607 0.000706643 12 8 -0.000198911 0.000966682 0.000121333 13 6 -0.000144485 0.000186075 -0.000056169 14 1 0.000040973 -0.000082936 -0.000006513 15 1 0.000008921 -0.000024242 -0.000004539 16 1 -0.000026702 -0.000024919 -0.000095770 17 6 -0.000253088 -0.000112978 0.000011915 18 1 0.000070430 -0.000018596 -0.000048424 19 1 0.000024418 -0.000082210 -0.000016213 20 1 0.000019592 -0.000103337 -0.000042138 21 1 0.001283659 -0.001042530 0.000672881 22 1 -0.000159893 -0.001112961 0.001404235 ------------------------------------------------------------------- Cartesian Forces: Max 0.067493599 RMS 0.015362803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064867063 RMS 0.009435365 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 7 DE= -1.59D-04 DEPred=-6.39D-04 R= 2.48D-01 Trust test= 2.48D-01 RLast= 2.69D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00533 0.00685 0.00872 0.00898 Eigenvalues --- 0.00978 0.00992 0.01087 0.01178 0.01972 Eigenvalues --- 0.02032 0.02245 0.03212 0.05919 0.09834 Eigenvalues --- 0.10263 0.10268 0.10928 0.10938 0.15082 Eigenvalues --- 0.15192 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.22079 0.22273 Eigenvalues --- 0.24836 0.24880 0.24996 0.25000 0.25001 Eigenvalues --- 0.25042 0.29891 0.31770 0.32071 0.32323 Eigenvalues --- 0.34165 0.34173 0.34285 0.34296 0.34336 Eigenvalues --- 0.34340 0.37037 0.37761 0.37822 0.37939 Eigenvalues --- 0.38008 0.49313 0.50021 1.01056 1.02283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89531353D-04 EMin= 2.30506409D-03 Quartic linear search produced a step of -0.42370. Iteration 1 RMS(Cart)= 0.04189271 RMS(Int)= 0.00067426 Iteration 2 RMS(Cart)= 0.00114467 RMS(Int)= 0.00012141 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00012141 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83013 -0.01059 0.00832 0.00292 0.01123 2.84136 R2 2.62333 -0.05625 -0.00452 -0.00158 -0.00611 2.61722 R3 2.02839 -0.00076 -0.00167 -0.00076 -0.00242 2.02597 R4 4.15740 -0.06487 0.00000 0.00000 0.00000 4.15740 R5 2.04103 0.00253 0.00469 0.00211 0.00680 2.04783 R6 2.78750 0.00048 0.00406 -0.00729 -0.00323 2.78427 R7 2.83049 -0.01062 0.00832 0.00292 0.01124 2.84173 R8 2.04370 0.00269 0.00446 0.00269 0.00715 2.05085 R9 2.77720 0.00140 0.00525 -0.00561 -0.00036 2.77684 R10 2.02720 -0.00074 -0.00182 -0.00053 -0.00235 2.02484 R11 2.29109 -0.00201 -0.00081 -0.00148 -0.00229 2.28880 R12 2.60878 -0.00071 -0.00172 -0.00065 -0.00237 2.60642 R13 2.28398 -0.00138 -0.00031 -0.00147 -0.00178 2.28220 R14 2.61015 -0.00080 -0.00053 -0.00191 -0.00244 2.60772 R15 2.74449 0.00034 0.00055 0.00007 0.00062 2.74511 R16 2.74472 -0.00006 0.00048 -0.00096 -0.00048 2.74424 R17 2.06821 0.00002 0.00005 -0.00001 0.00004 2.06825 R18 2.06758 0.00000 0.00002 -0.00001 0.00001 2.06759 R19 2.07133 -0.00006 -0.00014 -0.00007 -0.00021 2.07112 R20 2.07036 0.00006 -0.00001 0.00006 0.00006 2.07042 R21 2.06847 0.00006 -0.00001 0.00011 0.00011 2.06857 R22 2.06782 0.00000 -0.00008 0.00011 0.00002 2.06784 A1 1.84401 -0.00082 0.00000 0.00000 0.00000 1.84401 A2 2.18076 -0.00120 -0.01969 0.00511 -0.01457 2.16619 A3 2.25838 0.00202 0.01966 -0.00535 0.01431 2.27269 A4 1.29721 0.00070 0.00000 0.00000 0.00000 1.29721 A5 2.06192 0.00110 0.00555 0.00692 0.01247 2.07439 A6 2.07020 0.00104 0.00874 -0.00114 0.00759 2.07778 A7 2.06530 -0.00163 -0.00629 -0.00080 -0.00710 2.05820 A8 1.29550 0.00035 0.00000 0.00000 0.00000 1.29549 A9 2.05589 0.00051 0.00574 0.00439 0.01014 2.06603 A10 2.11396 0.00159 0.00602 0.00275 0.00877 2.12273 A11 2.03212 -0.00158 -0.00310 -0.00224 -0.00534 2.02679 A12 1.84646 -0.00024 0.00000 0.00000 0.00000 1.84646 A13 2.25392 0.00177 0.01946 -0.00491 0.01457 2.26850 A14 2.18280 -0.00153 -0.01957 0.00493 -0.01461 2.16819 A15 2.22924 -0.00023 -0.00292 0.00157 -0.00166 2.22758 A16 1.93687 -0.00043 0.00015 -0.00278 -0.00294 1.93393 A17 2.11692 0.00068 0.00272 0.00181 0.00421 2.12113 A18 2.26601 0.00012 -0.00181 0.00178 -0.00005 2.26597 A19 1.89078 -0.00075 0.00029 -0.00365 -0.00337 1.88741 A20 2.12588 0.00064 0.00151 0.00216 0.00365 2.12954 A21 2.03128 0.00010 0.00153 -0.00195 -0.00042 2.03086 A22 2.03855 -0.00041 0.00041 -0.00260 -0.00219 2.03636 A23 1.91804 0.00011 -0.00003 0.00050 0.00047 1.91851 A24 1.90633 0.00002 0.00014 0.00010 0.00024 1.90657 A25 1.78606 0.00005 0.00072 -0.00107 -0.00036 1.78570 A26 1.93435 -0.00005 -0.00021 0.00017 -0.00005 1.93430 A27 1.95598 -0.00011 -0.00017 -0.00021 -0.00038 1.95560 A28 1.95718 -0.00001 -0.00036 0.00046 0.00009 1.95727 A29 1.78670 -0.00003 0.00041 -0.00078 -0.00037 1.78633 A30 1.92038 0.00006 -0.00028 0.00070 0.00042 1.92080 A31 1.90426 0.00018 0.00001 0.00082 0.00083 1.90509 A32 1.95743 -0.00009 -0.00012 -0.00042 -0.00055 1.95688 A33 1.95654 -0.00003 -0.00016 0.00013 -0.00003 1.95651 A34 1.93280 -0.00008 0.00015 -0.00039 -0.00024 1.93256 D1 -1.70821 0.00075 0.01316 0.00755 0.02099 -1.68722 D2 1.87317 -0.00006 -0.00617 -0.00428 -0.01017 1.86300 D3 1.44264 0.00036 0.00311 0.03265 0.03549 1.47813 D4 -1.25916 -0.00045 -0.01622 0.02082 0.00432 -1.25484 D5 -0.00441 -0.00071 0.00003 0.00000 0.00008 -0.00433 D6 3.13627 -0.00061 -0.01002 0.01991 0.01036 -3.13655 D7 3.12736 -0.00032 0.01116 -0.02654 -0.01586 3.11151 D8 -0.01514 -0.00022 0.00111 -0.00664 -0.00557 -0.02071 D9 0.52417 0.00035 0.04715 -0.06629 -0.01914 0.50503 D10 -2.65180 0.00059 0.04675 -0.05650 -0.00975 -2.66155 D11 -2.17678 -0.00115 0.02516 -0.08009 -0.05493 -2.23171 D12 0.93044 -0.00091 0.02475 -0.07030 -0.04554 0.88490 D13 1.76459 -0.00064 -0.02605 0.00046 -0.02583 1.73876 D14 -1.37614 -0.00073 -0.01720 -0.01840 -0.03538 -1.41152 D15 -1.81402 0.00031 -0.00280 0.01238 0.00937 -1.80465 D16 1.32843 0.00021 0.00605 -0.00647 -0.00018 1.32825 D17 -2.88936 -0.00025 0.02167 -0.03641 -0.01475 -2.90410 D18 0.27142 -0.00165 0.00298 -0.07242 -0.06942 0.20199 D19 -0.17914 0.00116 0.04640 -0.02309 0.02330 -0.15584 D20 2.98164 -0.00024 0.02771 -0.05909 -0.03138 2.95026 D21 3.11866 0.00072 0.01035 0.01669 0.02705 -3.13748 D22 -0.00518 -0.00056 -0.00704 -0.01664 -0.02368 -0.02887 D23 -3.14029 -0.00020 0.00144 -0.00842 -0.00699 3.13591 D24 -0.02975 0.00001 0.00100 0.00044 0.00144 -0.02830 D25 -3.00763 0.00008 -0.00069 0.00275 0.00206 -3.00558 D26 -0.92378 -0.00002 -0.00074 0.00216 0.00141 -0.92237 D27 1.19997 0.00004 -0.00072 0.00264 0.00192 1.20189 D28 -0.95310 0.00001 -0.00189 0.00405 0.00216 -0.95095 D29 1.17242 0.00003 -0.00209 0.00464 0.00255 1.17497 D30 -3.03387 0.00005 -0.00207 0.00464 0.00258 -3.03129 Item Value Threshold Converged? Maximum Force 0.004044 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.203113 0.001800 NO RMS Displacement 0.041596 0.001200 NO Predicted change in Energy=-3.397751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113145 2.422627 -0.459374 2 6 0 0.796324 1.588941 0.400041 3 6 0 -1.248722 0.968506 0.922388 4 6 0 -1.400497 2.034475 -0.127387 5 1 0 1.173670 2.010298 1.324380 6 1 0 -1.380595 1.246943 1.963004 7 6 0 -1.426783 -0.455373 0.605977 8 6 0 1.559263 0.491638 -0.220184 9 8 0 -1.556051 -1.375124 1.383346 10 8 0 1.969967 0.377207 -1.350110 11 8 0 -1.478257 -0.651361 -0.758313 12 8 0 1.795416 -0.466365 0.744549 13 6 0 2.534990 -1.644119 0.326490 14 1 0 2.044612 -2.105639 -0.536296 15 1 0 3.562205 -1.357009 0.082559 16 1 0 2.484379 -2.280346 1.217470 17 6 0 -1.657913 -2.021320 -1.206792 18 1 0 -1.522090 -1.932875 -2.290354 19 1 0 -0.903408 -2.668390 -0.748247 20 1 0 -2.666181 -2.355751 -0.944215 21 1 0 0.229948 3.137355 -1.181071 22 1 0 -2.342169 2.375937 -0.507876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503583 0.000000 3 C 2.305053 2.200000 0.000000 4 C 1.384974 2.302760 1.503779 0.000000 5 H 2.237786 1.083668 2.667379 2.955427 0.000000 6 H 2.976000 2.701628 1.085265 2.233906 2.741317 7 C 3.338188 3.027182 1.469439 2.595738 3.654858 8 C 2.565713 1.473373 3.068819 3.339032 2.200157 9 O 4.460999 3.909762 2.408222 3.732542 4.349245 10 O 3.052296 2.430795 3.984198 3.949888 3.233261 11 O 3.376729 3.396241 2.345508 2.760041 4.295900 12 O 3.665831 2.311093 3.370053 4.150703 2.618517 13 C 4.916160 3.671654 4.636526 5.406118 4.025387 14 H 5.016675 4.010594 4.735416 5.401529 4.600173 15 H 5.299768 4.053333 5.409098 6.014536 4.311146 16 H 5.628223 4.299895 4.957636 5.959746 4.487651 17 C 4.763781 4.651792 3.693223 4.204860 5.538830 18 H 4.930316 5.001645 4.337562 4.520296 5.990162 19 H 5.160080 4.725730 4.017122 4.769644 5.522695 20 H 5.439298 5.418169 4.067441 4.641470 6.241263 21 H 1.072098 2.284356 3.363764 2.232699 2.904850 22 H 2.230041 3.360627 2.285201 1.071501 3.981454 6 7 8 9 10 6 H 0.000000 7 C 2.177507 0.000000 8 C 3.738925 3.239728 0.000000 9 O 2.691101 1.211179 3.970049 0.000000 10 O 4.791600 4.007165 1.207686 4.793250 0.000000 11 O 3.319437 1.379256 3.289766 2.261987 3.646701 12 O 3.808819 3.225196 1.379945 3.530756 2.264879 13 C 5.135000 4.145705 2.410882 4.233901 2.686261 14 H 5.405400 4.009831 2.661078 4.145292 2.613883 15 H 5.894735 5.096755 2.742430 5.280996 2.755951 16 H 5.285415 4.359086 3.256775 4.143913 3.730908 17 C 4.561365 2.406604 4.199830 2.671471 4.351434 18 H 5.312468 3.252819 4.433803 3.715954 4.291270 19 H 4.786274 2.646750 4.040962 2.577240 4.230152 20 H 4.804587 2.747843 5.146476 2.758905 5.397006 21 H 4.006583 4.341197 3.112909 5.488943 3.267210 22 H 2.881753 3.177250 4.342180 4.273776 4.826883 11 12 13 14 15 11 O 0.000000 12 O 3.606904 0.000000 13 C 4.274169 1.452187 0.000000 14 H 3.817698 2.095204 1.094473 0.000000 15 H 5.158610 2.086389 1.094123 1.801810 0.000000 16 H 4.718029 1.997211 1.095989 1.816484 1.817218 17 C 1.452652 4.260410 4.480365 3.763690 5.417874 18 H 1.997836 4.729391 4.836440 3.978433 5.640248 19 H 2.097370 3.789592 3.745234 3.008726 4.727754 20 H 2.085825 5.131038 5.401230 4.735031 6.390973 21 H 4.177446 4.375557 5.518012 5.585492 5.735853 22 H 3.158100 5.173670 6.375241 6.271298 7.010359 16 17 18 19 20 16 H 0.000000 17 C 4.806529 0.000000 18 H 5.336418 1.095618 0.000000 19 H 3.935953 1.094642 1.817098 0.000000 20 H 5.586307 1.094255 1.816551 1.800975 0.000000 21 H 6.339317 5.493323 5.477899 5.931147 6.214328 22 H 6.924836 4.504726 4.734514 5.251005 4.762799 21 22 21 H 0.000000 22 H 2.765634 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 0.014377 2.434640 0.443154 2 6 0 -0.840195 1.559597 -0.431356 3 6 0 1.239917 1.017545 -0.899664 4 6 0 1.323784 2.095806 0.145167 5 1 0 -1.211388 1.959320 -1.367718 6 1 0 1.385880 1.293949 -1.938940 7 6 0 1.466540 -0.395937 -0.568059 8 6 0 -1.573876 0.437021 0.178859 9 8 0 1.651002 -1.315063 -1.334959 10 8 0 -2.007039 0.313995 1.299457 11 8 0 1.492598 -0.580464 0.798549 12 8 0 -1.748375 -0.536144 -0.783818 13 6 0 -2.450618 -1.739547 -0.374521 14 1 0 -1.963428 -2.175316 0.503331 15 1 0 -3.494026 -1.491913 -0.157538 16 1 0 -2.353208 -2.379282 -1.259078 17 6 0 1.715470 -1.939111 1.261801 18 1 0 1.549976 -1.848798 2.341075 19 1 0 0.998564 -2.618802 0.790307 20 1 0 2.742280 -2.234909 1.026090 21 1 0 -0.374200 3.140019 1.150857 22 1 0 2.241664 2.477060 0.545487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0736676 0.8763917 0.6435602 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 429.1019616994 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.001370 -0.011609 -0.015943 Ang= 2.27 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) = -0.139779292920 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9965 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 -0.042125612 -0.023635985 0.020133467 2 6 -0.069711197 -0.008385686 0.007274208 3 6 0.059001368 0.029337190 -0.026305804 4 6 0.052990767 0.005165342 -0.003068714 5 1 -0.000006479 -0.000205678 0.000714056 6 1 -0.000287894 0.000075427 0.000545184 7 6 -0.002936321 -0.000906611 0.000220238 8 6 0.000324837 -0.000113546 -0.000741487 9 8 0.001287821 -0.000131198 0.000005769 10 8 0.000026242 -0.000375206 -0.000430847 11 8 0.000502204 0.000001798 0.000066989 12 8 0.000375758 0.000017404 0.000416988 13 6 0.000076150 -0.000186233 0.000134168 14 1 0.000024489 -0.000080648 -0.000010736 15 1 0.000011960 -0.000019082 0.000002572 16 1 0.000009496 -0.000150515 -0.000044331 17 6 0.000039245 -0.000104124 -0.000151893 18 1 0.000058435 -0.000077230 -0.000055160 19 1 -0.000022669 -0.000031711 -0.000076442 20 1 0.000014925 0.000030358 0.000025830 21 1 0.000487772 -0.000105957 0.000477938 22 1 -0.000141297 -0.000118111 0.000868007 ------------------------------------------------------------------- Cartesian Forces: Max 0.069711197 RMS 0.015381266 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 0.064059198 RMS 0.009366109 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 5 4 6 7 8 DE= -3.30D-04 DEPred=-3.40D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.1213D-01 4.1906D-01 Trust test= 9.70D-01 RLast= 1.40D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00284 0.00683 0.00815 0.00844 Eigenvalues --- 0.00978 0.00992 0.01089 0.01969 0.02023 Eigenvalues --- 0.02173 0.02283 0.03465 0.06067 0.09212 Eigenvalues --- 0.10256 0.10264 0.10926 0.10937 0.15224 Eigenvalues --- 0.15309 0.15992 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16043 0.22043 0.22077 Eigenvalues --- 0.24646 0.24847 0.24996 0.25000 0.25024 Eigenvalues --- 0.25291 0.31571 0.31821 0.32306 0.32447 Eigenvalues --- 0.34168 0.34174 0.34289 0.34296 0.34336 Eigenvalues --- 0.34340 0.36511 0.37726 0.37819 0.37949 Eigenvalues --- 0.38158 0.49796 0.50190 1.01029 1.02676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.68339793D-04 EMin= 2.26191160D-03 Quartic linear search produced a step of -0.01579. Iteration 1 RMS(Cart)= 0.05395827 RMS(Int)= 0.00159657 Iteration 2 RMS(Cart)= 0.00191537 RMS(Int)= 0.00017163 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00017163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017163 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84136 -0.01481 -0.00018 0.00717 0.00699 2.84835 R2 2.61722 -0.05467 0.00010 -0.00389 -0.00379 2.61343 R3 2.02597 -0.00024 0.00004 -0.00200 -0.00196 2.02401 R4 4.15740 -0.06406 0.00000 0.00000 0.00000 4.15740 R5 2.04783 0.00053 -0.00011 0.00568 0.00557 2.05341 R6 2.78427 0.00140 0.00005 -0.00201 -0.00196 2.78231 R7 2.84173 -0.01480 -0.00018 0.00717 0.00699 2.84873 R8 2.05085 0.00058 -0.00011 0.00640 0.00629 2.05714 R9 2.77684 0.00130 0.00001 -0.00004 -0.00003 2.77681 R10 2.02484 -0.00022 0.00004 -0.00176 -0.00172 2.02312 R11 2.28880 -0.00003 0.00004 -0.00193 -0.00190 2.28690 R12 2.60642 0.00019 0.00004 -0.00089 -0.00085 2.60556 R13 2.28220 0.00045 0.00003 -0.00133 -0.00130 2.28090 R14 2.60772 0.00072 0.00004 -0.00084 -0.00080 2.60692 R15 2.74511 0.00024 -0.00001 0.00085 0.00084 2.74595 R16 2.74424 0.00039 0.00001 0.00007 0.00008 2.74432 R17 2.06825 0.00003 0.00000 0.00009 0.00009 2.06835 R18 2.06759 0.00001 0.00000 0.00001 0.00001 2.06760 R19 2.07112 0.00005 0.00000 0.00002 0.00002 2.07114 R20 2.07042 0.00006 0.00000 0.00022 0.00022 2.07064 R21 2.06857 -0.00003 0.00000 0.00004 0.00004 2.06861 R22 2.06784 -0.00002 0.00000 0.00005 0.00005 2.06789 A1 1.84401 -0.00055 0.00000 0.00000 0.00000 1.84401 A2 2.16619 -0.00032 0.00023 -0.00446 -0.00424 2.16195 A3 2.27269 0.00088 -0.00023 0.00427 0.00402 2.27671 A4 1.29721 0.00044 0.00000 0.00000 0.00000 1.29721 A5 2.07439 0.00015 -0.00020 0.01190 0.01158 2.08596 A6 2.07778 0.00004 -0.00012 0.00289 0.00262 2.08040 A7 2.05820 -0.00016 0.00011 -0.00317 -0.00323 2.05497 A8 1.29549 0.00006 0.00000 0.00000 0.00000 1.29550 A9 2.06603 -0.00010 -0.00016 0.00685 0.00662 2.07265 A10 2.12273 0.00046 -0.00014 0.00727 0.00705 2.12978 A11 2.02679 -0.00034 0.00008 -0.00571 -0.00573 2.02106 A12 1.84646 0.00005 0.00000 0.00000 0.00000 1.84646 A13 2.26850 0.00066 -0.00023 0.00506 0.00483 2.27333 A14 2.16819 -0.00070 0.00023 -0.00504 -0.00481 2.16338 A15 2.22758 0.00006 0.00003 0.00156 0.00069 2.22827 A16 1.93393 -0.00013 0.00005 -0.00295 -0.00379 1.93014 A17 2.12113 0.00011 -0.00007 0.00379 0.00283 2.12396 A18 2.26597 0.00041 0.00000 0.00289 0.00289 2.26885 A19 1.88741 -0.00026 0.00005 -0.00493 -0.00487 1.88254 A20 2.12954 -0.00015 -0.00006 0.00211 0.00205 2.13159 A21 2.03086 0.00044 0.00001 -0.00002 -0.00002 2.03084 A22 2.03636 0.00048 0.00003 -0.00087 -0.00084 2.03553 A23 1.91851 0.00007 -0.00001 0.00093 0.00092 1.91943 A24 1.90657 0.00000 0.00000 0.00015 0.00015 1.90672 A25 1.78570 0.00019 0.00001 0.00016 0.00017 1.78586 A26 1.93430 -0.00005 0.00000 -0.00020 -0.00020 1.93411 A27 1.95560 -0.00014 0.00001 -0.00115 -0.00114 1.95445 A28 1.95727 -0.00005 0.00000 0.00020 0.00020 1.95748 A29 1.78633 0.00011 0.00001 -0.00010 -0.00009 1.78624 A30 1.92080 0.00009 -0.00001 0.00122 0.00121 1.92201 A31 1.90509 -0.00008 -0.00001 0.00044 0.00043 1.90552 A32 1.95688 -0.00011 0.00001 -0.00118 -0.00117 1.95571 A33 1.95651 0.00001 0.00000 0.00025 0.00025 1.95675 A34 1.93256 -0.00002 0.00000 -0.00050 -0.00049 1.93207 D1 -1.68722 0.00039 -0.00033 0.02936 0.02912 -1.65810 D2 1.86300 0.00034 0.00016 -0.00091 -0.00081 1.86219 D3 1.47813 -0.00023 -0.00056 0.03706 0.03657 1.51469 D4 -1.25484 -0.00028 -0.00007 0.00679 0.00664 -1.24821 D5 -0.00433 -0.00065 0.00000 0.00000 0.00002 -0.00432 D6 -3.13655 -0.00073 -0.00016 -0.00243 -0.00259 -3.13914 D7 3.11151 0.00000 0.00025 -0.00852 -0.00827 3.10324 D8 -0.02071 -0.00008 0.00009 -0.01095 -0.01088 -0.03159 D9 0.50503 -0.00020 0.00030 -0.08418 -0.08393 0.42110 D10 -2.66155 -0.00029 0.00015 -0.08072 -0.08062 -2.74216 D11 -2.23171 -0.00032 0.00087 -0.11767 -0.11676 -2.34847 D12 0.88490 -0.00041 0.00072 -0.11422 -0.11345 0.77146 D13 1.73876 -0.00006 0.00041 -0.00836 -0.00800 1.73076 D14 -1.41152 0.00002 0.00056 -0.00604 -0.00553 -1.41706 D15 -1.80465 -0.00008 -0.00015 0.01422 0.01413 -1.79053 D16 1.32825 0.00001 0.00000 0.01655 0.01659 1.34484 D17 -2.90410 -0.00092 0.00023 -0.12021 -0.11991 -3.02402 D18 0.20199 0.00048 0.00110 -0.04221 -0.04111 0.16088 D19 -0.15584 -0.00089 -0.00037 -0.09545 -0.09582 -0.25166 D20 2.95026 0.00051 0.00050 -0.01746 -0.01702 2.93324 D21 -3.13748 -0.00072 -0.00043 -0.03905 -0.03950 3.10621 D22 -0.02887 0.00058 0.00037 0.03337 0.03377 0.00490 D23 3.13591 0.00001 0.00011 -0.00696 -0.00685 3.12906 D24 -0.02830 -0.00007 -0.00002 -0.00380 -0.00383 -0.03213 D25 -3.00558 0.00003 -0.00003 0.00335 0.00332 -3.00226 D26 -0.92237 0.00000 -0.00002 0.00249 0.00247 -0.91990 D27 1.20189 -0.00001 -0.00003 0.00293 0.00290 1.20479 D28 -0.95095 0.00003 -0.00003 0.00692 0.00688 -0.94406 D29 1.17497 0.00002 -0.00004 0.00736 0.00732 1.18229 D30 -3.03129 0.00006 -0.00004 0.00774 0.00770 -3.02359 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.169231 0.001800 NO RMS Displacement 0.054143 0.001200 NO Predicted change in Energy=-1.969476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109423 2.421900 -0.459309 2 6 0 0.787198 1.566886 0.399132 3 6 0 -1.268456 0.975669 0.913670 4 6 0 -1.401549 2.052651 -0.132701 5 1 0 1.154210 1.957157 1.344501 6 1 0 -1.389879 1.245496 1.961277 7 6 0 -1.449108 -0.447301 0.594727 8 6 0 1.534313 0.460607 -0.221942 9 8 0 -1.477451 -1.380097 1.365191 10 8 0 1.881105 0.305523 -1.367598 11 8 0 -1.537626 -0.631116 -0.768900 12 8 0 1.840025 -0.451287 0.767035 13 6 0 2.569654 -1.637582 0.355553 14 1 0 2.039548 -2.138206 -0.460744 15 1 0 3.578987 -1.350779 0.045539 16 1 0 2.573932 -2.239077 1.271742 17 6 0 -1.672848 -2.003302 -1.227494 18 1 0 -1.573745 -1.898122 -2.313657 19 1 0 -0.878118 -2.623181 -0.800365 20 1 0 -2.657441 -2.383504 -0.938579 21 1 0 0.250313 3.128889 -1.178980 22 1 0 -2.338683 2.409031 -0.508113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507282 0.000000 3 C 2.306515 2.200000 0.000000 4 C 1.382970 2.304219 1.507481 0.000000 5 H 2.250885 1.086615 2.649197 2.953498 0.000000 6 H 2.980391 2.698750 1.088591 2.244188 2.712796 7 C 3.337374 3.016003 1.469423 2.604069 3.622271 8 C 2.569997 1.472334 3.067640 3.340936 2.199519 9 O 4.433450 3.840132 2.407734 3.746091 4.250098 10 O 3.044051 2.430844 3.946266 3.918322 3.257569 11 O 3.384748 3.405924 2.342062 2.761498 4.290874 12 O 3.682318 2.305823 3.423501 4.193689 2.569905 13 C 4.931617 3.667105 4.676715 5.443038 3.987938 14 H 5.041096 4.004432 4.746380 5.432499 4.562317 15 H 5.300221 4.053626 5.446440 6.034968 4.302242 16 H 5.649924 4.294092 5.022624 6.016298 4.430495 17 C 4.755714 4.630764 3.690852 4.209861 5.503876 18 H 4.923965 4.993951 4.332149 4.516063 5.973862 19 H 5.114690 4.665697 4.005246 4.752174 5.450716 20 H 5.460220 5.409306 4.079724 4.680403 6.211480 21 H 1.071060 2.284411 3.364848 2.231958 2.925396 22 H 2.229831 3.362058 2.285035 1.070589 3.979531 6 7 8 9 10 6 H 0.000000 7 C 2.176357 0.000000 8 C 3.732746 3.223670 0.000000 9 O 2.693831 1.210176 3.870130 0.000000 10 O 4.760703 3.937992 1.206998 4.646433 0.000000 11 O 3.316228 1.378805 3.305727 2.262506 3.594920 12 O 3.838954 3.293646 1.379523 3.496588 2.265194 13 C 5.154453 4.198144 2.409943 4.179081 2.686820 14 H 5.392272 4.017947 2.658217 4.034606 2.611379 15 H 5.924552 5.138055 2.744696 5.225887 2.760995 16 H 5.322547 4.455745 3.255794 4.142497 3.731101 17 C 4.561033 2.406593 4.167477 2.673683 4.240386 18 H 5.309539 3.252555 4.427064 3.716388 4.205599 19 H 4.780714 2.647029 3.957795 2.567896 4.063541 20 H 4.815135 2.749541 5.115989 2.776068 5.292761 21 H 4.012308 4.338572 3.111962 5.457923 3.265954 22 H 2.889971 3.188454 4.344922 4.313755 4.792710 11 12 13 14 15 11 O 0.000000 12 O 3.714829 0.000000 13 C 4.375741 1.452230 0.000000 14 H 3.893899 2.095936 1.094521 0.000000 15 H 5.230769 2.086535 1.094128 1.801731 0.000000 16 H 4.863606 1.997384 1.096001 1.815833 1.817356 17 C 1.453096 4.327490 4.542973 3.793150 5.443176 18 H 1.998220 4.820562 4.935616 4.067777 5.693508 19 H 2.098633 3.816041 3.767582 2.977132 4.711723 20 H 2.086538 5.183607 5.436331 4.727600 6.397502 21 H 4.183602 4.373993 5.518458 5.608879 5.713750 22 H 3.154711 5.221975 6.419717 6.312568 7.032888 16 17 18 19 20 16 H 0.000000 17 C 4.933245 0.000000 18 H 5.493137 1.095734 0.000000 19 H 4.044479 1.094662 1.816496 0.000000 20 H 5.680989 1.094281 1.816819 1.800705 0.000000 21 H 6.341948 5.480901 5.466765 5.873926 6.236930 22 H 6.993324 4.519904 4.732514 5.248030 4.822375 21 22 21 H 0.000000 22 H 2.769685 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 0.186799 2.428269 0.445951 2 6 0 -0.735457 1.597152 -0.408793 3 6 0 1.301267 0.941919 -0.921067 4 6 0 1.467097 2.018766 0.120757 5 1 0 -1.090728 1.994368 -1.355754 6 1 0 1.430544 1.203555 -1.969811 7 6 0 1.438904 -0.484511 -0.596169 8 6 0 -1.515522 0.516576 0.217002 9 8 0 1.438859 -1.420961 -1.362710 10 8 0 -1.866573 0.376852 1.363337 11 8 0 1.522146 -0.665195 0.768209 12 8 0 -1.848888 -0.389802 -0.768102 13 6 0 -2.613941 -1.551766 -0.351561 14 1 0 -2.099017 -2.064755 0.466773 15 1 0 -3.614072 -1.233289 -0.042646 16 1 0 -2.636613 -2.156695 -1.265216 17 6 0 1.615940 -2.038904 1.232549 18 1 0 1.520317 -1.926221 2.318271 19 1 0 0.802737 -2.636266 0.808113 20 1 0 2.588524 -2.449901 0.945126 21 1 0 -0.151235 3.148821 1.162685 22 1 0 2.414662 2.348231 0.494568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0730871 0.8758863 0.6467595 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 429.1824772403 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.002718 -0.013789 0.034507 Ang= -4.27 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) = -0.139817427002 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9965 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 -0.039128707 -0.024484211 0.021335672 2 6 -0.071158082 -0.006323674 0.007880850 3 6 0.057345753 0.029594323 -0.025335059 4 6 0.051615010 0.001981542 -0.000090678 5 1 -0.000304356 0.000502028 -0.001253530 6 1 -0.000656156 0.000419456 -0.001401315 7 6 0.004439706 0.000521508 -0.001488527 8 6 -0.000257826 0.000648504 -0.000190083 9 8 -0.001806401 -0.001115606 0.001091046 10 8 0.000531311 -0.000758171 -0.001638480 11 8 -0.001541321 -0.000617407 -0.000119762 12 8 0.000871212 -0.000650992 0.000348302 13 6 0.000132053 -0.000290060 0.000255839 14 1 -0.000018773 -0.000033345 0.000033242 15 1 -0.000027030 0.000037403 0.000032878 16 1 0.000002241 -0.000155712 -0.000039918 17 6 -0.000314643 0.000042637 -0.000198750 18 1 0.000068092 -0.000039648 -0.000018362 19 1 0.000060412 0.000135303 0.000005065 20 1 0.000072862 0.000105570 -0.000048644 21 1 0.000449290 0.000347188 0.000277081 22 1 -0.000374649 0.000133365 0.000563135 ------------------------------------------------------------------- Cartesian Forces: Max 0.071158082 RMS 0.015209330 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 0.063176661 RMS 0.009329705 Search for a local minimum. Step number 9 out of a maximum of 96 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 5 6 7 8 9 DE= -3.81D-05 DEPred=-1.97D-04 R= 1.94D-01 Trust test= 1.94D-01 RLast= 2.69D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00096 0.00234 0.00683 0.00767 0.00978 Eigenvalues --- 0.00992 0.01059 0.01256 0.01969 0.02028 Eigenvalues --- 0.02262 0.03143 0.04694 0.06346 0.09029 Eigenvalues --- 0.10248 0.10259 0.10925 0.10934 0.15353 Eigenvalues --- 0.15801 0.15991 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16141 0.22029 0.22058 Eigenvalues --- 0.24572 0.24851 0.24997 0.25000 0.25024 Eigenvalues --- 0.25529 0.31461 0.31786 0.32319 0.34164 Eigenvalues --- 0.34171 0.34284 0.34296 0.34336 0.34337 Eigenvalues --- 0.36289 0.37625 0.37724 0.37799 0.37944 Eigenvalues --- 0.41166 0.49936 0.52612 1.01471 1.05442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.47282420D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55460 0.44540 Iteration 1 RMS(Cart)= 0.17669187 RMS(Int)= 0.00783785 Iteration 2 RMS(Cart)= 0.01135628 RMS(Int)= 0.00003745 Iteration 3 RMS(Cart)= 0.00007104 RMS(Int)= 0.00002137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002137 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84835 -0.01758 -0.00311 -0.00071 -0.00382 2.84453 R2 2.61343 -0.05328 0.00169 0.00032 0.00204 2.61547 R3 2.02401 0.00019 0.00087 -0.00260 -0.00172 2.02229 R4 4.15740 -0.06318 0.00000 0.00000 0.00000 4.15739 R5 2.05341 -0.00101 -0.00248 0.00550 0.00302 2.05642 R6 2.78231 0.00203 0.00087 -0.00461 -0.00373 2.77858 R7 2.84873 -0.01763 -0.00312 -0.00071 -0.00382 2.84491 R8 2.05714 -0.00117 -0.00280 0.00671 0.00391 2.06104 R9 2.77681 0.00099 0.00001 -0.00345 -0.00343 2.77337 R10 2.02312 0.00017 0.00077 -0.00208 -0.00132 2.02180 R11 2.28690 0.00160 0.00084 -0.00238 -0.00153 2.28537 R12 2.60556 0.00053 0.00038 -0.00032 0.00006 2.60562 R13 2.28090 0.00181 0.00058 -0.00134 -0.00076 2.28014 R14 2.60692 0.00139 0.00036 0.00008 0.00043 2.60735 R15 2.74595 -0.00014 -0.00037 0.00110 0.00073 2.74668 R16 2.74432 0.00033 -0.00004 0.00030 0.00027 2.74458 R17 2.06835 0.00000 -0.00004 0.00015 0.00011 2.06845 R18 2.06760 -0.00002 0.00000 -0.00004 -0.00004 2.06756 R19 2.07114 0.00005 -0.00001 0.00018 0.00017 2.07131 R20 2.07064 0.00002 -0.00010 0.00047 0.00037 2.07101 R21 2.06861 -0.00003 -0.00002 0.00004 0.00002 2.06864 R22 2.06789 -0.00012 -0.00002 -0.00008 -0.00010 2.06779 A1 1.84401 -0.00026 0.00000 0.00000 0.00001 1.84402 A2 2.16195 -0.00026 0.00189 0.00055 0.00243 2.16438 A3 2.27671 0.00054 -0.00179 -0.00092 -0.00273 2.27398 A4 1.29721 0.00017 0.00000 0.00000 0.00000 1.29721 A5 2.08596 -0.00091 -0.00516 0.01025 0.00514 2.09110 A6 2.08040 0.00002 -0.00117 -0.00348 -0.00459 2.07581 A7 2.05497 0.00065 0.00144 -0.00430 -0.00279 2.05218 A8 1.29550 -0.00005 0.00000 0.00000 -0.00001 1.29549 A9 2.07265 -0.00070 -0.00295 0.00264 -0.00029 2.07237 A10 2.12978 -0.00027 -0.00314 0.00678 0.00367 2.13345 A11 2.02106 0.00077 0.00255 -0.00869 -0.00609 2.01496 A12 1.84646 0.00013 0.00000 0.00000 0.00000 1.84646 A13 2.27333 0.00038 -0.00215 0.00083 -0.00136 2.27197 A14 2.16338 -0.00051 0.00214 -0.00075 0.00136 2.16474 A15 2.22827 -0.00003 -0.00031 0.00277 0.00250 2.23077 A16 1.93014 0.00035 0.00169 -0.00655 -0.00483 1.92531 A17 2.12396 -0.00023 -0.00126 0.00434 0.00312 2.12708 A18 2.26885 0.00046 -0.00129 0.00752 0.00623 2.27509 A19 1.88254 0.00018 0.00217 -0.00968 -0.00751 1.87503 A20 2.13159 -0.00064 -0.00091 0.00214 0.00123 2.13282 A21 2.03084 0.00068 0.00001 0.00084 0.00084 2.03169 A22 2.03553 0.00087 0.00037 -0.00010 0.00027 2.03580 A23 1.91943 -0.00001 -0.00041 0.00173 0.00132 1.92076 A24 1.90672 -0.00009 -0.00006 -0.00008 -0.00014 1.90657 A25 1.78586 0.00021 -0.00007 0.00068 0.00061 1.78647 A26 1.93411 0.00003 0.00009 -0.00018 -0.00009 1.93402 A27 1.95445 -0.00012 0.00051 -0.00264 -0.00213 1.95232 A28 1.95748 -0.00001 -0.00009 0.00065 0.00057 1.95804 A29 1.78624 0.00008 0.00004 -0.00016 -0.00012 1.78612 A30 1.92201 -0.00021 -0.00054 0.00153 0.00099 1.92300 A31 1.90552 -0.00003 -0.00019 0.00093 0.00074 1.90626 A32 1.95571 -0.00002 0.00052 -0.00241 -0.00189 1.95382 A33 1.95675 0.00004 -0.00011 0.00080 0.00069 1.95744 A34 1.93207 0.00013 0.00022 -0.00051 -0.00029 1.93178 D1 -1.65810 -0.00011 -0.01297 -0.01337 -0.02639 -1.68449 D2 1.86219 0.00044 0.00036 -0.01966 -0.01927 1.84291 D3 1.51469 -0.00083 -0.01629 -0.00197 -0.01828 1.49641 D4 -1.24821 -0.00028 -0.00296 -0.00826 -0.01116 -1.25937 D5 -0.00432 -0.00104 -0.00001 0.00000 -0.00003 -0.00435 D6 -3.13914 -0.00082 0.00115 -0.01307 -0.01192 3.13212 D7 3.10324 -0.00028 0.00368 -0.01240 -0.00871 3.09452 D8 -0.03159 -0.00006 0.00484 -0.02547 -0.02060 -0.05219 D9 0.42110 -0.00069 0.03738 -0.23859 -0.20118 0.21992 D10 -2.74216 -0.00084 0.03591 -0.23974 -0.20380 -2.94596 D11 -2.34847 0.00019 0.05200 -0.24791 -0.19594 -2.54441 D12 0.77146 0.00003 0.05053 -0.24906 -0.19856 0.57289 D13 1.73076 0.00036 0.00356 0.00604 0.00962 1.74038 D14 -1.41706 0.00016 0.00246 0.01807 0.02057 -1.39649 D15 -1.79053 -0.00007 -0.00629 0.00640 0.00007 -1.79045 D16 1.34484 -0.00027 -0.00739 0.01843 0.01103 1.35586 D17 -3.02402 0.00147 0.05341 -0.15699 -0.10360 -3.12762 D18 0.16088 -0.00104 0.01831 -0.17210 -0.15381 0.00708 D19 -0.25166 0.00076 0.04268 -0.15445 -0.11176 -0.36342 D20 2.93324 -0.00175 0.00758 -0.16957 -0.16196 2.77128 D21 3.10621 0.00128 0.01759 0.00477 0.02238 3.12859 D22 0.00490 -0.00106 -0.01504 -0.00927 -0.02432 -0.01942 D23 3.12906 0.00002 0.00305 -0.01231 -0.00927 3.11980 D24 -0.03213 -0.00011 0.00170 -0.01325 -0.01154 -0.04367 D25 -3.00226 0.00009 -0.00148 0.01026 0.00878 -2.99348 D26 -0.91990 0.00001 -0.00110 0.00807 0.00697 -0.91293 D27 1.20479 0.00002 -0.00129 0.00901 0.00772 1.21251 D28 -0.94406 0.00003 -0.00307 0.01643 0.01336 -0.93070 D29 1.18229 0.00000 -0.00326 0.01726 0.01400 1.19629 D30 -3.02359 0.00006 -0.00343 0.01833 0.01490 -3.00869 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.659822 0.001800 NO RMS Displacement 0.177898 0.001200 NO Predicted change in Energy=-2.768836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066158 2.396309 -0.440319 2 6 0 0.795336 1.523300 0.432318 3 6 0 -1.279861 0.940411 0.872532 4 6 0 -1.371673 2.031980 -0.160163 5 1 0 1.158419 1.901842 1.385776 6 1 0 -1.441992 1.195067 1.920577 7 6 0 -1.459373 -0.475963 0.532636 8 6 0 1.531129 0.408469 -0.182268 9 8 0 -1.420593 -1.427909 1.277523 10 8 0 1.739811 0.155981 -1.343551 11 8 0 -1.701914 -0.617221 -0.817330 12 8 0 2.025779 -0.374153 0.840737 13 6 0 2.770204 -1.559277 0.452543 14 1 0 2.176065 -2.166241 -0.237887 15 1 0 3.714421 -1.256505 -0.009899 16 1 0 2.923095 -2.065234 1.412774 17 6 0 -1.884012 -1.975079 -1.302782 18 1 0 -1.900126 -1.835011 -2.389605 19 1 0 -1.047802 -2.605452 -0.983885 20 1 0 -2.831702 -2.369194 -0.923454 21 1 0 0.318697 3.105852 -1.142923 22 1 0 -2.292791 2.408284 -0.553365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505261 0.000000 3 C 2.305709 2.199998 0.000000 4 C 1.384049 2.303414 1.505461 0.000000 5 H 2.253599 1.088212 2.670764 2.967866 0.000000 6 H 2.984917 2.707081 1.090658 2.243846 2.747304 7 C 3.337310 3.015100 1.467606 2.603352 3.637944 8 C 2.563089 1.470359 3.049136 3.326039 2.197234 9 O 4.405692 3.786073 2.406815 3.747021 4.213106 10 O 3.016027 2.432140 3.826849 3.821140 3.291698 11 O 3.449521 3.518480 2.336659 2.749399 4.402369 12 O 3.700374 2.298070 3.557576 4.281818 2.495904 13 C 4.948618 3.660983 4.777851 5.516130 3.930410 14 H 5.087770 3.996036 4.777839 5.497049 4.496797 15 H 5.274570 4.055112 5.527022 6.058471 4.296070 16 H 5.681105 4.285584 5.195248 6.140548 4.341947 17 C 4.812221 4.735835 3.687421 4.198165 5.613845 18 H 5.006718 5.148496 4.327728 4.494807 6.129622 19 H 5.126080 4.738078 4.009149 4.721142 5.549631 20 H 5.530974 5.490449 4.072746 4.699429 6.284533 21 H 1.070148 2.283207 3.362526 2.230778 2.923882 22 H 2.229533 3.360252 2.283388 1.069892 3.990939 6 7 8 9 10 6 H 0.000000 7 C 2.172332 0.000000 8 C 3.725606 3.199439 0.000000 9 O 2.700737 1.209364 3.770403 0.000000 10 O 4.675265 3.762208 1.206597 4.400783 0.000000 11 O 3.293642 1.378836 3.450784 2.263794 3.566541 12 O 3.956507 3.500225 1.379752 3.630243 2.265819 13 C 5.242531 4.366842 2.410460 4.273246 2.688824 14 H 5.389592 4.082543 2.654839 3.972097 2.608740 15 H 6.027067 5.260393 2.751111 5.296716 2.769988 16 H 5.471874 4.744096 3.255908 4.392278 3.732464 17 C 4.542604 2.407577 4.312777 2.678083 4.204185 18 H 5.288566 3.252809 4.656077 3.720687 4.278717 19 H 4.799503 2.646497 4.046875 2.576732 3.940260 20 H 4.766945 2.754598 5.224851 2.778766 5.239439 21 H 4.016983 4.335716 3.109457 5.425742 3.280481 22 H 2.883772 3.192627 4.331205 4.339269 4.686058 11 12 13 14 15 11 O 0.000000 12 O 4.087048 0.000000 13 C 4.743404 1.452371 0.000000 14 H 4.215915 2.097044 1.094577 0.000000 15 H 5.513375 2.086537 1.094106 1.801703 0.000000 16 H 5.334867 1.998038 1.096090 1.814645 1.817756 17 C 1.453480 4.737521 4.991572 4.201759 5.790540 18 H 1.998587 5.289796 5.474104 4.621140 6.125423 19 H 2.099682 4.213649 4.211291 3.338074 5.044509 20 H 2.087365 5.539646 5.825005 5.058549 6.702565 21 H 4.248547 4.354247 5.506253 5.662497 5.643123 22 H 3.093945 5.323113 6.510554 6.402849 7.057806 16 17 18 19 20 16 H 0.000000 17 C 5.521834 0.000000 18 H 6.146100 1.095930 0.000000 19 H 4.669457 1.094675 1.815512 0.000000 20 H 6.218363 1.094227 1.817356 1.800491 0.000000 21 H 6.328870 5.540157 5.557834 5.874657 6.320547 22 H 7.147274 4.465714 4.640207 5.183907 4.822001 21 22 21 H 0.000000 22 H 2.766595 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 0.071290 2.413205 0.464476 2 6 0 -0.848074 1.540680 -0.347486 3 6 0 1.190919 0.994587 -0.967393 4 6 0 1.353730 2.072072 0.071323 5 1 0 -1.294132 1.927880 -1.261441 6 1 0 1.261995 1.266962 -2.021099 7 6 0 1.416851 -0.423870 -0.666059 8 6 0 -1.515376 0.406343 0.308213 9 8 0 1.328948 -1.365221 -1.420174 10 8 0 -1.623455 0.133794 1.478645 11 8 0 1.772596 -0.581421 0.656746 12 8 0 -2.082894 -0.368266 -0.682555 13 6 0 -2.776677 -1.569678 -0.252839 14 1 0 -2.119207 -2.178019 0.376250 15 1 0 -3.683134 -1.287512 0.291023 16 1 0 -3.002106 -2.063630 -1.204998 17 6 0 2.012426 -1.943477 1.103832 18 1 0 2.116942 -1.819188 2.187663 19 1 0 1.161052 -2.581194 0.845387 20 1 0 2.930463 -2.318139 0.641049 21 1 0 -0.263234 3.106663 1.207729 22 1 0 2.299259 2.455917 0.392739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1008912 0.8220497 0.6260644 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 427.0384306384 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998880 -0.010377 -0.040304 -0.022493 Ang= -5.42 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) = -0.140169853016 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9965 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 -0.041915591 -0.024515517 0.019514628 2 6 -0.070460107 -0.005469935 0.005892395 3 6 0.059216758 0.030301623 -0.020489092 4 6 0.052567528 0.003084134 0.001225647 5 1 -0.001385114 0.000362110 -0.001488459 6 1 0.000233739 0.000646749 -0.001983627 7 6 -0.000585782 0.000725915 -0.003759418 8 6 0.000950137 0.000755391 0.000686076 9 8 0.000366175 -0.002414702 0.001634145 10 8 0.000330771 -0.001589823 -0.002425055 11 8 -0.000267706 -0.001126175 0.000488088 12 8 0.000992878 -0.001673720 0.000145755 13 6 0.000195654 -0.000261032 0.000516369 14 1 -0.000118669 -0.000002649 0.000027186 15 1 -0.000078679 0.000110373 0.000073542 16 1 0.000054337 -0.000089311 -0.000155250 17 6 -0.000210879 0.000066543 -0.000208218 18 1 0.000078752 -0.000040318 0.000081286 19 1 0.000140770 0.000196097 -0.000047519 20 1 0.000070761 0.000269892 -0.000013190 21 1 0.000633074 0.000822034 0.000249267 22 1 -0.000808805 -0.000157681 0.000035444 ------------------------------------------------------------------- Cartesian Forces: Max 0.070460107 RMS 0.015293919 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 0.063799535 RMS 0.009370162 Search for a local minimum. Step number 10 out of a maximum of 96 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 9 10 DE= -3.52D-04 DEPred=-2.77D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 3.5676D-01 1.4642D+00 Trust test= 1.27D+00 RLast= 4.88D-01 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00048 0.00234 0.00686 0.00779 0.00978 Eigenvalues --- 0.00992 0.01107 0.01269 0.01968 0.02026 Eigenvalues --- 0.02267 0.03274 0.05605 0.06310 0.09031 Eigenvalues --- 0.10238 0.10252 0.10921 0.10930 0.15342 Eigenvalues --- 0.15734 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16008 0.16026 0.16133 0.22059 0.22997 Eigenvalues --- 0.24625 0.24869 0.25000 0.25023 0.25151 Eigenvalues --- 0.25490 0.31663 0.32181 0.32360 0.33258 Eigenvalues --- 0.34170 0.34192 0.34292 0.34296 0.34337 Eigenvalues --- 0.34340 0.37670 0.37753 0.37919 0.38047 Eigenvalues --- 0.41984 0.50255 0.51770 1.01574 1.04887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.58027713D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31905 -0.55802 0.23897 Iteration 1 RMS(Cart)= 0.17978688 RMS(Int)= 0.03968995 Iteration 2 RMS(Cart)= 0.10522431 RMS(Int)= 0.00348998 Iteration 3 RMS(Cart)= 0.00457699 RMS(Int)= 0.00018711 Iteration 4 RMS(Cart)= 0.00001324 RMS(Int)= 0.00018687 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018687 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000362 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000407 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000455 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000501 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000544 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000583 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 -0.01611 -0.00289 -0.00476 -0.00763 2.83690 R2 2.61547 -0.05368 0.00156 0.00252 0.00414 2.61961 R3 2.02229 0.00061 -0.00008 -0.00098 -0.00106 2.02122 R4 4.15739 -0.06380 0.00000 0.00000 0.00000 4.15739 R5 2.05642 -0.00164 -0.00037 0.00048 0.00011 2.05653 R6 2.77858 0.00372 -0.00072 0.00233 0.00161 2.78018 R7 2.84491 -0.01646 -0.00289 -0.00476 -0.00763 2.83727 R8 2.06104 -0.00179 -0.00026 0.00159 0.00134 2.06238 R9 2.77337 0.00271 -0.00109 0.00137 0.00028 2.77365 R10 2.02180 0.00063 -0.00001 -0.00022 -0.00023 2.02157 R11 2.28537 0.00292 -0.00004 -0.00001 -0.00005 2.28531 R12 2.60562 -0.00020 0.00022 -0.00162 -0.00140 2.60422 R13 2.28014 0.00272 0.00007 0.00061 0.00068 2.28082 R14 2.60735 0.00191 0.00033 0.00284 0.00317 2.61052 R15 2.74668 -0.00041 0.00003 -0.00030 -0.00027 2.74641 R16 2.74458 0.00010 0.00007 -0.00046 -0.00039 2.74419 R17 2.06845 0.00005 0.00001 0.00031 0.00032 2.06877 R18 2.06756 -0.00007 -0.00002 -0.00030 -0.00031 2.06725 R19 2.07131 -0.00009 0.00005 -0.00027 -0.00022 2.07109 R20 2.07101 -0.00009 0.00007 0.00015 0.00021 2.07122 R21 2.06864 -0.00002 0.00000 0.00008 0.00008 2.06872 R22 2.06779 -0.00016 -0.00004 -0.00054 -0.00059 2.06720 A1 1.84402 -0.00031 0.00000 0.00000 0.00000 1.84402 A2 2.16438 -0.00029 0.00179 0.00207 0.00385 2.16823 A3 2.27398 0.00064 -0.00183 -0.00239 -0.00423 2.26975 A4 1.29721 0.00020 0.00000 0.00000 0.00000 1.29721 A5 2.09110 -0.00196 -0.00113 -0.00067 -0.00179 2.08931 A6 2.07581 0.00140 -0.00209 0.00282 0.00075 2.07656 A7 2.05218 0.00061 -0.00012 -0.00012 -0.00021 2.05197 A8 1.29549 0.00027 0.00000 0.00000 0.00000 1.29549 A9 2.07237 -0.00054 -0.00167 0.00108 -0.00060 2.07177 A10 2.13345 -0.00104 -0.00051 0.00239 0.00187 2.13532 A11 2.01496 0.00156 -0.00058 0.00142 0.00085 2.01582 A12 1.84646 -0.00017 0.00000 0.00000 0.00000 1.84646 A13 2.27197 0.00062 -0.00159 -0.00010 -0.00171 2.27027 A14 2.16474 -0.00045 0.00159 0.00009 0.00166 2.16640 A15 2.23077 -0.00015 0.00063 0.00278 0.00300 2.23377 A16 1.92531 0.00065 -0.00063 -0.00586 -0.00691 1.91840 A17 2.12708 -0.00050 0.00032 0.00305 0.00295 2.13003 A18 2.27509 0.00049 0.00130 0.01119 0.01162 2.28670 A19 1.87503 0.00088 -0.00123 -0.00742 -0.00951 1.86552 A20 2.13282 -0.00136 -0.00010 -0.00212 -0.00307 2.12975 A21 2.03169 0.00061 0.00027 0.00169 0.00197 2.03365 A22 2.03580 0.00090 0.00029 0.00153 0.00182 2.03762 A23 1.92076 -0.00014 0.00020 0.00087 0.00108 1.92183 A24 1.90657 -0.00022 -0.00008 -0.00176 -0.00184 1.90474 A25 1.78647 0.00031 0.00015 0.00198 0.00213 1.78860 A26 1.93402 0.00013 0.00002 0.00078 0.00080 1.93482 A27 1.95232 -0.00006 -0.00041 -0.00290 -0.00330 1.94902 A28 1.95804 -0.00001 0.00013 0.00109 0.00122 1.95926 A29 1.78612 0.00008 -0.00002 -0.00040 -0.00042 1.78570 A30 1.92300 -0.00025 0.00003 0.00020 0.00023 1.92323 A31 1.90626 -0.00025 0.00013 -0.00027 -0.00014 1.90612 A32 1.95382 -0.00002 -0.00032 -0.00303 -0.00336 1.95046 A33 1.95744 0.00011 0.00016 0.00182 0.00198 1.95942 A34 1.93178 0.00029 0.00003 0.00155 0.00158 1.93335 D1 -1.68449 0.00061 -0.01538 -0.00703 -0.02245 -1.70694 D2 1.84291 0.00033 -0.00595 -0.01286 -0.01882 1.82410 D3 1.49641 -0.00031 -0.01457 0.00074 -0.01384 1.48257 D4 -1.25937 -0.00060 -0.00515 -0.00510 -0.01020 -1.26957 D5 -0.00435 -0.00102 -0.00001 0.00000 -0.00005 -0.00439 D6 3.13212 -0.00064 -0.00319 -0.00326 -0.00646 3.12567 D7 3.09452 -0.00004 -0.00080 -0.00829 -0.00909 3.08544 D8 -0.05219 0.00034 -0.00397 -0.01155 -0.01550 -0.06769 D9 0.21992 -0.00063 -0.04413 -0.35390 -0.39812 -0.17821 D10 -2.94596 -0.00005 -0.04576 -0.27474 -0.32036 3.01686 D11 -2.54441 -0.00034 -0.03461 -0.35947 -0.39422 -2.93862 D12 0.57289 0.00024 -0.03624 -0.28031 -0.31645 0.25644 D13 1.74038 0.00001 0.00498 -0.00373 0.00125 1.74163 D14 -1.39649 -0.00035 0.00788 -0.00072 0.00719 -1.38930 D15 -1.79045 0.00028 -0.00335 0.01121 0.00783 -1.78262 D16 1.35586 -0.00008 -0.00045 0.01422 0.01377 1.36963 D17 -3.12762 -0.00022 -0.00440 -0.24240 -0.24682 2.90874 D18 0.00708 -0.00012 -0.03925 -0.24802 -0.28728 -0.28020 D19 -0.36342 -0.00037 -0.01276 -0.22800 -0.24075 -0.60417 D20 2.77128 -0.00027 -0.04761 -0.23362 -0.28120 2.49007 D21 3.12859 -0.00012 0.01658 -0.00460 0.01197 3.14055 D22 -0.01942 -0.00003 -0.01583 -0.00983 -0.02565 -0.04507 D23 3.11980 -0.00033 -0.00132 -0.05389 -0.05490 3.06490 D24 -0.04367 0.00022 -0.00277 0.01763 0.01456 -0.02911 D25 -2.99348 0.00005 0.00201 0.01230 0.01431 -2.97917 D26 -0.91293 -0.00005 0.00163 0.00866 0.01030 -0.90263 D27 1.21251 0.00000 0.00177 0.01054 0.01231 1.22482 D28 -0.93070 0.00002 0.00262 0.01734 0.01996 -0.91074 D29 1.19629 -0.00005 0.00272 0.01774 0.02045 1.21674 D30 -3.00869 -0.00001 0.00291 0.01923 0.02215 -2.98654 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 1.005083 0.001800 NO RMS Displacement 0.277747 0.001200 NO Predicted change in Energy=-3.462701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011013 2.357449 -0.401716 2 6 0 0.803330 1.452904 0.497008 3 6 0 -1.302425 0.888611 0.792584 4 6 0 -1.315994 2.004203 -0.212173 5 1 0 1.128307 1.811080 1.471909 6 1 0 -1.527581 1.119479 1.835216 7 6 0 -1.468503 -0.517754 0.406765 8 6 0 1.543243 0.328332 -0.096561 9 8 0 -1.258567 -1.502927 1.075986 10 8 0 1.521246 -0.134112 -1.211195 11 8 0 -1.978950 -0.596914 -0.870858 12 8 0 2.302764 -0.229918 0.913306 13 6 0 3.050914 -1.429488 0.581516 14 1 0 2.387338 -2.174354 0.130615 15 1 0 3.863834 -1.167484 -0.102020 16 1 0 3.420509 -1.756348 1.560145 17 6 0 -2.200038 -1.932427 -1.399733 18 1 0 -2.431993 -1.731686 -2.451971 19 1 0 -1.293308 -2.536324 -1.292217 20 1 0 -3.038926 -2.394588 -0.871219 21 1 0 0.444048 3.074487 -1.066811 22 1 0 -2.205301 2.408034 -0.648592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501224 0.000000 3 C 2.304117 2.199998 0.000000 4 C 1.386239 2.301826 1.501421 0.000000 5 H 2.248852 1.088271 2.687171 2.974566 0.000000 6 H 2.983908 2.708342 1.091365 2.240381 2.768402 7 C 3.333077 3.008797 1.467754 2.601271 3.647112 8 C 2.560892 1.471210 3.033532 3.316195 2.197911 9 O 4.324112 3.650147 2.408671 3.736658 4.103239 10 O 3.023894 2.439667 3.610292 3.690578 3.337247 11 O 3.592814 3.716704 2.330560 2.763907 4.576248 12 O 3.698091 2.292051 3.776647 4.399251 2.420136 13 C 4.954658 3.656085 4.936566 5.611600 3.871756 14 H 5.144661 3.974962 4.840899 5.593971 4.389523 15 H 5.230602 4.073322 5.631880 6.074730 4.339608 16 H 5.691827 4.275417 5.467272 6.302168 4.241288 17 C 4.928268 4.906965 3.683778 4.205816 5.773912 18 H 5.185832 5.413447 4.320767 4.496556 6.373678 19 H 5.142301 4.848830 4.009571 4.667268 5.692498 20 H 5.666076 5.606975 4.069776 4.769926 6.367396 21 H 1.069586 2.281259 3.359400 2.230171 2.917106 22 H 2.230595 3.358055 2.280531 1.069770 3.995726 6 7 8 9 10 6 H 0.000000 7 C 2.173591 0.000000 8 C 3.713171 3.168566 0.000000 9 O 2.743322 1.209336 3.546620 0.000000 10 O 4.488592 3.421049 1.206957 3.851261 0.000000 11 O 3.236136 1.378094 3.723098 2.264953 3.547026 12 O 4.164413 3.816004 1.381429 3.785511 2.265712 13 C 5.388099 4.613775 2.413045 4.338377 2.689181 14 H 5.392735 4.205720 2.650951 3.825854 2.590976 15 H 6.168504 5.395815 2.760912 5.266802 2.790312 16 H 5.729716 5.173667 3.258020 4.710880 3.730841 17 C 4.497914 2.408293 4.563052 2.683285 4.137323 18 H 5.227531 3.251818 5.059065 3.725016 4.440707 19 H 4.816702 2.644212 4.204981 2.584086 3.701203 20 H 4.685896 2.760793 5.386154 2.785021 5.101030 21 H 4.016359 4.328218 3.113034 5.333216 3.387670 22 H 2.879059 3.196387 4.322208 4.377910 4.546008 11 12 13 14 15 11 O 0.000000 12 O 4.653064 0.000000 13 C 5.301142 1.452164 0.000000 14 H 4.749288 2.097758 1.094747 0.000000 15 H 5.920708 2.084912 1.093940 1.802206 0.000000 16 H 6.033923 1.999436 1.095971 1.812658 1.818265 17 C 1.453336 5.340778 5.634784 4.841953 6.248179 18 H 1.998219 5.999860 6.273407 5.485586 6.743740 19 H 2.099752 4.807866 4.858830 3.962654 5.466846 20 H 2.086907 6.033571 6.334667 5.522365 7.053052 21 H 4.403237 4.277240 5.458802 5.723682 5.533541 22 H 3.021647 5.451694 6.623257 6.534354 7.065230 16 17 18 19 20 16 H 0.000000 17 C 6.354717 0.000000 18 H 7.095736 1.096041 0.000000 19 H 5.564567 1.094719 1.813581 0.000000 20 H 6.931319 1.093916 1.818402 1.801253 0.000000 21 H 6.252774 5.671967 5.769712 5.877959 6.486921 22 H 7.339642 4.404980 4.521156 5.068793 4.879516 21 22 21 H 0.000000 22 H 2.763715 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 -0.063193 2.377826 0.519717 2 6 0 -0.957291 1.469159 -0.273117 3 6 0 1.086387 1.049190 -0.970970 4 6 0 1.223978 2.115674 0.076859 5 1 0 -1.471738 1.851633 -1.152544 6 1 0 1.106533 1.341560 -2.022250 7 6 0 1.392372 -0.360759 -0.701301 8 6 0 -1.518006 0.275054 0.378165 9 8 0 1.115995 -1.324809 -1.377110 10 8 0 -1.270368 -0.236416 1.442975 11 8 0 2.129364 -0.467735 0.458242 12 8 0 -2.418005 -0.281174 -0.510068 13 6 0 -3.030372 -1.538407 -0.118722 14 1 0 -2.258326 -2.261372 0.163659 15 1 0 -3.718398 -1.358682 0.712556 16 1 0 -3.553779 -1.841505 -1.032687 17 6 0 2.511629 -1.810313 0.862646 18 1 0 2.919750 -1.644807 1.866315 19 1 0 1.632997 -2.462953 0.884490 20 1 0 3.263641 -2.195210 0.167674 21 1 0 -0.405094 3.035356 1.290932 22 1 0 2.155498 2.552506 0.369876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1857632 0.7538544 0.5849851 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 424.7474373058 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998508 -0.018685 -0.046465 -0.021780 Ang= -6.26 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) = -0.140577241217 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9964 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 -0.046539643 -0.024404038 0.014764823 2 6 -0.067212833 -0.005274967 0.000598298 3 6 0.062231600 0.029410664 -0.013834296 4 6 0.053691190 0.004801924 0.002948986 5 1 -0.001390953 0.000397326 -0.001179142 6 1 0.000634818 0.000513369 -0.002017718 7 6 -0.004537066 -0.000401597 -0.003931031 8 6 -0.002888676 -0.003030150 0.003584535 9 8 0.001979371 -0.002129550 0.001097111 10 8 0.001438285 0.000068631 -0.002474668 11 8 0.000689477 -0.000559880 0.000713632 12 8 0.001731816 -0.000750379 -0.000388813 13 6 0.000669316 0.000120162 0.000425181 14 1 -0.000412823 0.000005598 -0.000111192 15 1 -0.000010945 -0.000021521 0.000101257 16 1 0.000080537 0.000100612 -0.000257723 17 6 -0.000262928 -0.000098827 -0.000442856 18 1 0.000012582 -0.000106167 0.000204250 19 1 0.000421111 0.000129858 0.000013217 20 1 0.000035165 0.000276575 0.000008054 21 1 0.000691315 0.001236500 0.000506649 22 1 -0.001050713 -0.000284143 -0.000328554 ------------------------------------------------------------------- Cartesian Forces: Max 0.067212833 RMS 0.015310734 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 0.064088804 RMS 0.009407207 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.07D-04 DEPred=-3.46D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 6.0000D-01 2.6922D+00 Trust test= 1.18D+00 RLast= 8.97D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00236 0.00682 0.00776 0.00978 Eigenvalues --- 0.00992 0.01242 0.01958 0.02013 0.02223 Eigenvalues --- 0.03024 0.03359 0.05817 0.06562 0.09126 Eigenvalues --- 0.10237 0.10253 0.10923 0.10926 0.15238 Eigenvalues --- 0.15366 0.15986 0.15992 0.16000 0.16001 Eigenvalues --- 0.16024 0.16045 0.16061 0.22076 0.22680 Eigenvalues --- 0.24666 0.24917 0.24994 0.25003 0.25057 Eigenvalues --- 0.25540 0.31442 0.31745 0.32337 0.33902 Eigenvalues --- 0.34170 0.34234 0.34293 0.34335 0.34338 Eigenvalues --- 0.34769 0.37660 0.37745 0.37922 0.38248 Eigenvalues --- 0.41187 0.50032 0.51019 1.01160 1.03019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.89315750D-04 EMin= 1.92613282D-04 Quartic linear search produced a step of 0.02807. Iteration 1 RMS(Cart)= 0.17052249 RMS(Int)= 0.00750929 Iteration 2 RMS(Cart)= 0.01203657 RMS(Int)= 0.00012378 Iteration 3 RMS(Cart)= 0.00011752 RMS(Int)= 0.00011922 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011922 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83690 -0.01348 -0.00021 -0.00354 -0.00375 2.83316 R2 2.61961 -0.05506 0.00012 0.00192 0.00204 2.62165 R3 2.02122 0.00079 -0.00003 0.00154 0.00151 2.02274 R4 4.15739 -0.06409 0.00000 0.00000 0.00000 4.15740 R5 2.05653 -0.00134 0.00000 -0.00478 -0.00478 2.05176 R6 2.78018 0.00263 0.00005 0.00761 0.00765 2.78784 R7 2.83727 -0.01415 -0.00021 -0.00354 -0.00375 2.83352 R8 2.06238 -0.00195 0.00004 -0.00551 -0.00547 2.05691 R9 2.77365 0.00357 0.00001 0.00770 0.00770 2.78136 R10 2.02157 0.00090 -0.00001 0.00212 0.00211 2.02369 R11 2.28531 0.00269 0.00000 0.00254 0.00254 2.28785 R12 2.60422 -0.00077 -0.00004 -0.00193 -0.00197 2.60225 R13 2.28082 0.00223 0.00002 0.00232 0.00234 2.28316 R14 2.61052 0.00118 0.00009 0.00362 0.00371 2.61423 R15 2.74641 -0.00014 -0.00001 -0.00106 -0.00107 2.74534 R16 2.74419 -0.00004 -0.00001 -0.00070 -0.00071 2.74348 R17 2.06877 0.00029 0.00001 0.00066 0.00066 2.06944 R18 2.06725 -0.00008 -0.00001 -0.00037 -0.00038 2.06687 R19 2.07109 -0.00023 -0.00001 -0.00067 -0.00068 2.07041 R20 2.07122 -0.00022 0.00001 -0.00043 -0.00042 2.07080 R21 2.06872 0.00028 0.00000 0.00054 0.00054 2.06926 R22 2.06720 -0.00014 -0.00002 -0.00068 -0.00070 2.06650 A1 1.84402 -0.00006 0.00000 0.00000 0.00000 1.84401 A2 2.16823 -0.00041 0.00011 0.00112 0.00119 2.16942 A3 2.26975 0.00054 -0.00012 -0.00054 -0.00069 2.26906 A4 1.29721 -0.00002 0.00000 0.00000 0.00000 1.29721 A5 2.08931 -0.00234 -0.00005 -0.01236 -0.01242 2.07689 A6 2.07656 0.00238 0.00002 0.00937 0.00939 2.08595 A7 2.05197 0.00019 -0.00001 0.00467 0.00467 2.05664 A8 1.29549 0.00058 0.00000 0.00000 0.00000 1.29549 A9 2.07177 0.00016 -0.00002 -0.00160 -0.00163 2.07014 A10 2.13532 -0.00208 0.00005 -0.00669 -0.00664 2.12868 A11 2.01582 0.00187 0.00002 0.01073 0.01075 2.02657 A12 1.84646 -0.00050 0.00000 0.00000 0.00000 1.84646 A13 2.27027 0.00085 -0.00005 0.00060 0.00055 2.27082 A14 2.16640 -0.00034 0.00005 -0.00061 -0.00056 2.16584 A15 2.23377 -0.00058 0.00008 -0.00014 -0.00007 2.23370 A16 1.91840 0.00085 -0.00019 -0.00033 -0.00054 1.91787 A17 2.13003 -0.00019 0.00008 0.00021 0.00028 2.13031 A18 2.28670 -0.00061 0.00033 0.00537 0.00508 2.29178 A19 1.86552 0.00189 -0.00027 0.00237 0.00148 1.86699 A20 2.12975 -0.00117 -0.00009 -0.00469 -0.00539 2.12436 A21 2.03365 -0.00001 0.00006 0.00096 0.00102 2.03467 A22 2.03762 0.00022 0.00005 0.00172 0.00177 2.03939 A23 1.92183 -0.00050 0.00003 -0.00178 -0.00175 1.92009 A24 1.90474 0.00007 -0.00005 -0.00125 -0.00130 1.90343 A25 1.78860 0.00018 0.00006 0.00189 0.00195 1.79055 A26 1.93482 0.00015 0.00002 0.00124 0.00126 1.93608 A27 1.94902 0.00018 -0.00009 -0.00059 -0.00068 1.94833 A28 1.95926 -0.00010 0.00003 0.00039 0.00043 1.95969 A29 1.78570 0.00019 -0.00001 0.00028 0.00026 1.78596 A30 1.92323 -0.00043 0.00001 -0.00231 -0.00231 1.92092 A31 1.90612 -0.00027 0.00000 -0.00127 -0.00127 1.90485 A32 1.95046 0.00006 -0.00009 -0.00130 -0.00140 1.94907 A33 1.95942 0.00005 0.00006 0.00144 0.00150 1.96092 A34 1.93335 0.00035 0.00004 0.00279 0.00284 1.93619 D1 -1.70694 0.00106 -0.00063 -0.02703 -0.02767 -1.73461 D2 1.82410 0.00037 -0.00053 -0.03291 -0.03342 1.79068 D3 1.48257 -0.00036 -0.00039 -0.03855 -0.03896 1.44362 D4 -1.26957 -0.00104 -0.00029 -0.04443 -0.04470 -1.31428 D5 -0.00439 -0.00153 0.00000 0.00000 0.00000 -0.00439 D6 3.12567 -0.00091 -0.00018 -0.00068 -0.00086 3.12481 D7 3.08544 -0.00004 -0.00026 0.01250 0.01224 3.09768 D8 -0.06769 0.00058 -0.00043 0.01183 0.01139 -0.05630 D9 -0.17821 0.00119 -0.01117 -0.13098 -0.14207 -0.32028 D10 3.01686 -0.00127 -0.00899 -0.19774 -0.20678 2.81008 D11 -2.93862 0.00110 -0.01106 -0.13292 -0.14394 -3.08256 D12 0.25644 -0.00137 -0.00888 -0.19969 -0.20865 0.04779 D13 1.74163 -0.00005 0.00004 -0.01723 -0.01719 1.72445 D14 -1.38930 -0.00064 0.00020 -0.01662 -0.01641 -1.40571 D15 -1.78262 0.00025 0.00022 -0.00745 -0.00723 -1.78985 D16 1.36963 -0.00033 0.00039 -0.00683 -0.00645 1.36318 D17 2.90874 -0.00121 -0.00693 -0.14812 -0.15506 2.75369 D18 -0.28020 0.00056 -0.00806 -0.15428 -0.16235 -0.44255 D19 -0.60417 -0.00123 -0.00676 -0.14099 -0.14774 -0.75190 D20 2.49007 0.00054 -0.00789 -0.14715 -0.15503 2.33504 D21 3.14055 -0.00122 0.00034 -0.01059 -0.01026 3.13030 D22 -0.04507 0.00041 -0.00072 -0.01633 -0.01705 -0.06212 D23 3.06490 0.00128 -0.00154 0.02497 0.02328 3.08817 D24 -0.02911 -0.00092 0.00041 -0.03479 -0.03423 -0.06334 D25 -2.97917 -0.00005 0.00040 0.00329 0.00369 -2.97548 D26 -0.90263 -0.00007 0.00029 0.00088 0.00117 -0.90146 D27 1.22482 -0.00009 0.00035 0.00205 0.00239 1.22722 D28 -0.91074 0.00001 0.00056 0.00567 0.00623 -0.90452 D29 1.21674 -0.00008 0.00057 0.00526 0.00584 1.22258 D30 -2.98654 -0.00007 0.00062 0.00614 0.00676 -2.97978 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.589365 0.001800 NO RMS Displacement 0.169727 0.001200 NO Predicted change in Energy=-4.252301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063126 2.324547 -0.377319 2 6 0 0.802169 1.401654 0.544532 3 6 0 -1.321667 0.862298 0.740516 4 6 0 -1.276434 1.986713 -0.250419 5 1 0 1.104627 1.765101 1.521908 6 1 0 -1.573512 1.088974 1.774904 7 6 0 -1.498180 -0.537893 0.322672 8 6 0 1.524117 0.242190 -0.012986 9 8 0 -1.194773 -1.540480 0.929720 10 8 0 1.430074 -0.318551 -1.079036 11 8 0 -2.150437 -0.586402 -0.889136 12 8 0 2.438080 -0.162388 0.943446 13 6 0 3.224987 -1.344072 0.639992 14 1 0 2.566068 -2.167643 0.345378 15 1 0 3.933630 -1.105935 -0.158371 16 1 0 3.725874 -1.548592 1.592697 17 6 0 -2.388503 -1.906592 -1.446777 18 1 0 -2.743872 -1.673349 -2.456791 19 1 0 -1.455277 -2.479001 -1.468560 20 1 0 -3.146555 -2.417825 -0.846910 21 1 0 0.532990 3.050257 -1.008427 22 1 0 -2.141573 2.407244 -0.721047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499241 0.000000 3 C 2.303340 2.199999 0.000000 4 C 1.387320 2.301050 1.499435 0.000000 5 H 2.237133 1.085743 2.704169 2.976526 0.000000 6 H 2.972757 2.693593 1.088470 2.235201 2.773731 7 C 3.334850 3.017063 1.471831 2.598315 3.676486 8 C 2.569716 1.475259 3.008452 3.307993 2.202528 9 O 4.269554 3.576632 2.413554 3.720280 4.069987 10 O 3.057273 2.447313 3.503891 3.650484 3.348497 11 O 3.692619 3.837402 2.332671 2.791551 4.683817 12 O 3.683703 2.298165 3.902161 4.454387 2.414111 13 C 4.948843 3.663082 5.054724 5.670075 3.865315 14 H 5.192954 3.986337 4.944812 5.690208 4.357351 15 H 5.176576 4.072852 5.683317 6.059514 4.366857 16 H 5.683123 4.283766 5.658293 6.396760 4.225696 17 C 5.005674 5.009012 3.686346 4.222061 5.873362 18 H 5.309107 5.571175 4.321452 4.518573 6.516435 19 H 5.154650 4.920171 4.007760 4.632326 5.788644 20 H 5.745664 5.667182 4.075456 4.822147 6.417220 21 H 1.070386 2.280796 3.359422 2.231528 2.894993 22 H 2.232865 3.358351 2.279313 1.070888 3.997625 6 7 8 9 10 6 H 0.000000 7 C 2.182051 0.000000 8 C 3.675445 3.139342 0.000000 9 O 2.787795 1.210679 3.385110 0.000000 10 O 4.375800 3.253854 1.208196 3.523923 0.000000 11 O 3.199505 1.377052 3.867369 2.265347 3.595533 12 O 4.283701 4.002562 1.383392 3.885479 2.265148 13 C 5.498484 4.801970 2.415692 4.433599 2.688580 14 H 5.457583 4.378893 2.649789 3.857294 2.595877 15 H 6.235686 5.482575 2.764839 5.260541 2.781257 16 H 5.922283 5.470394 3.260806 4.965115 3.731201 17 C 4.474020 2.407689 4.688456 2.684543 4.151944 18 H 5.187236 3.250604 5.277992 3.726368 4.599512 19 H 4.823326 2.641638 4.289564 2.588519 3.625537 20 H 4.652527 2.760291 5.439328 2.781295 5.040473 21 H 4.003862 4.332701 3.139821 5.274130 3.486920 22 H 2.879288 3.190162 4.315795 4.382463 4.507191 11 12 13 14 15 11 O 0.000000 12 O 4.959096 0.000000 13 C 5.639811 1.451786 0.000000 14 H 5.125404 2.096452 1.095099 0.000000 15 H 6.149780 2.083495 1.093741 1.803112 0.000000 16 H 6.451072 2.000375 1.095611 1.812230 1.818062 17 C 1.452771 5.661389 6.015173 5.275201 6.501570 18 H 1.997790 6.379439 6.732441 6.024279 7.084753 19 H 2.097834 5.132513 5.257274 4.422503 5.713338 20 H 2.085221 6.283353 6.630262 5.841079 7.233544 21 H 4.521095 4.214293 5.410569 5.761308 5.436991 22 H 2.998374 5.508790 6.687657 6.650468 7.040392 16 17 18 19 20 16 H 0.000000 17 C 6.837557 0.000000 18 H 7.633579 1.095818 0.000000 19 H 6.089440 1.095005 1.812775 0.000000 20 H 7.344217 1.093546 1.818823 1.802945 0.000000 21 H 6.173311 5.770410 5.928579 5.893863 6.592804 22 H 7.445064 4.381420 4.475132 4.990507 4.930225 21 22 21 H 0.000000 22 H 2.765744 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 -0.142853 2.347871 0.556245 2 6 0 -1.001247 1.427678 -0.258695 3 6 0 1.060805 1.076001 -0.940061 4 6 0 1.156873 2.128605 0.123472 5 1 0 -1.531143 1.825979 -1.118581 6 1 0 1.067555 1.386860 -1.983175 7 6 0 1.415375 -0.328680 -0.680373 8 6 0 -1.507555 0.180700 0.345533 9 8 0 1.054657 -1.312516 -1.286750 10 8 0 -1.148505 -0.436348 1.320249 11 8 0 2.315945 -0.400005 0.358933 12 8 0 -2.577982 -0.235956 -0.425413 13 6 0 -3.201032 -1.494366 -0.056774 14 1 0 -2.441187 -2.278551 0.026478 15 1 0 -3.734425 -1.365163 0.889305 16 1 0 -3.881453 -1.678700 -0.895471 17 6 0 2.755428 -1.728881 0.748143 18 1 0 3.304594 -1.531395 1.675631 19 1 0 1.888790 -2.375443 0.921154 20 1 0 3.397866 -2.138183 -0.036451 21 1 0 -0.511943 2.991967 1.327373 22 1 0 2.073656 2.587655 0.432638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583200 0.7132357 0.5560413 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 423.3730080823 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.010308 -0.014381 -0.009667 Ang= -2.31 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) = -0.140833157720 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9964 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 -0.048806135 -0.023413172 0.011224479 2 6 -0.068026755 -0.009856514 -0.003287659 3 6 0.064263039 0.026541702 -0.011702362 4 6 0.053855870 0.005333927 0.003826210 5 1 -0.000250785 0.000090986 -0.000007107 6 1 0.000177665 -0.000026453 -0.000967556 7 6 -0.004510675 -0.001249158 -0.000812904 8 6 0.002724260 0.001564809 0.001486770 9 8 0.001351632 0.000465309 -0.000224329 10 8 -0.000866713 0.000338529 0.000217625 11 8 0.001132881 0.000798863 0.000544197 12 8 -0.001068533 -0.000336573 0.000023161 13 6 0.000201188 -0.000025067 0.000064640 14 1 -0.000276475 -0.000096008 -0.000203974 15 1 0.000065498 -0.000092948 -0.000022578 16 1 0.000077102 0.000227415 -0.000217945 17 6 -0.000231958 -0.000366209 -0.000541381 18 1 -0.000104055 -0.000130001 0.000194425 19 1 0.000440746 -0.000100751 0.000066971 20 1 -0.000025952 -0.000000558 0.000001190 21 1 0.000456422 0.000946761 0.000869343 22 1 -0.000578265 -0.000614889 -0.000531220 ------------------------------------------------------------------- Cartesian Forces: Max 0.068026755 RMS 0.015449117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063871343 RMS 0.009395453 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.56D-04 DEPred=-4.25D-04 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.0091D+00 1.4475D+00 Trust test= 6.02D-01 RLast= 4.83D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00254 0.00640 0.00768 0.00974 Eigenvalues --- 0.00988 0.01211 0.01838 0.01966 0.02046 Eigenvalues --- 0.03210 0.03664 0.05833 0.06044 0.09097 Eigenvalues --- 0.10252 0.10264 0.10919 0.10935 0.13892 Eigenvalues --- 0.15383 0.15968 0.15992 0.16000 0.16002 Eigenvalues --- 0.16014 0.16027 0.16065 0.20237 0.22208 Eigenvalues --- 0.24336 0.24873 0.24998 0.25029 0.25049 Eigenvalues --- 0.25573 0.30698 0.31675 0.32344 0.34080 Eigenvalues --- 0.34170 0.34242 0.34294 0.34336 0.34337 Eigenvalues --- 0.35218 0.37690 0.37780 0.37847 0.37947 Eigenvalues --- 0.39510 0.49777 0.51464 1.00729 1.02742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.26658037D-04 EMin= 5.11765506D-04 Quartic linear search produced a step of -0.22515. Iteration 1 RMS(Cart)= 0.10909039 RMS(Int)= 0.00528427 Iteration 2 RMS(Cart)= 0.00718276 RMS(Int)= 0.00012624 Iteration 3 RMS(Cart)= 0.00003777 RMS(Int)= 0.00012456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012456 Iteration 1 RMS(Cart)= 0.00008985 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00002078 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00002125 Iteration 5 RMS(Cart)= 0.00000194 RMS(Int)= 0.00002158 Iteration 6 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002187 Iteration 7 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002215 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00002242 Iteration 9 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002267 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002290 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83316 -0.01228 0.00084 0.00519 0.00606 2.83922 R2 2.62165 -0.05631 -0.00046 -0.00282 -0.00324 2.61842 R3 2.02274 0.00033 -0.00034 0.00358 0.00324 2.02597 R4 4.15740 -0.06387 0.00000 0.00000 0.00000 4.15740 R5 2.05176 -0.00005 0.00108 -0.00697 -0.00590 2.04586 R6 2.78784 -0.00133 -0.00172 0.00638 0.00465 2.79249 R7 2.83352 -0.01271 0.00084 0.00520 0.00604 2.83956 R8 2.05691 -0.00097 0.00123 -0.01149 -0.01026 2.04665 R9 2.78136 0.00101 -0.00173 0.01217 0.01043 2.79179 R10 2.02369 0.00046 -0.00048 0.00375 0.00327 2.02696 R11 2.28785 -0.00016 -0.00057 0.00354 0.00297 2.29082 R12 2.60225 -0.00081 0.00044 -0.00230 -0.00186 2.60039 R13 2.28316 -0.00028 -0.00053 0.00265 0.00212 2.28528 R14 2.61423 -0.00081 -0.00084 0.00106 0.00023 2.61446 R15 2.74534 0.00064 0.00024 0.00021 0.00045 2.74578 R16 2.74348 0.00010 0.00016 0.00010 0.00026 2.74374 R17 2.06944 0.00029 -0.00015 0.00118 0.00103 2.07046 R18 2.06687 0.00004 0.00009 -0.00009 -0.00001 2.06686 R19 2.07041 -0.00020 0.00015 -0.00106 -0.00090 2.06950 R20 2.07080 -0.00017 0.00009 -0.00112 -0.00102 2.06977 R21 2.06926 0.00043 -0.00012 0.00155 0.00143 2.07069 R22 2.06650 0.00002 0.00016 -0.00041 -0.00025 2.06625 A1 1.84401 0.00017 0.00000 0.00000 -0.00001 1.84400 A2 2.16942 -0.00057 -0.00027 -0.00735 -0.00834 2.16108 A3 2.26906 0.00044 0.00016 0.00947 0.00890 2.27796 A4 1.29721 -0.00016 0.00000 0.00000 0.00000 1.29721 A5 2.07689 -0.00027 0.00280 -0.01889 -0.01610 2.06080 A6 2.08595 0.00039 -0.00211 0.01074 0.00861 2.09456 A7 2.05664 -0.00019 -0.00105 0.00435 0.00327 2.05991 A8 1.29549 0.00045 0.00000 0.00000 0.00001 1.29550 A9 2.07014 0.00038 0.00037 -0.00497 -0.00464 2.06550 A10 2.12868 -0.00113 0.00150 -0.01502 -0.01358 2.11510 A11 2.02657 0.00059 -0.00242 0.01417 0.01167 2.03823 A12 1.84646 -0.00046 0.00000 0.00000 0.00000 1.84646 A13 2.27082 0.00071 -0.00012 0.00780 0.00767 2.27849 A14 2.16584 -0.00025 0.00013 -0.00778 -0.00765 2.15819 A15 2.23370 -0.00091 0.00001 -0.00608 -0.00620 2.22750 A16 1.91787 0.00059 0.00012 0.00830 0.00829 1.92615 A17 2.13031 0.00041 -0.00006 -0.00084 -0.00103 2.12928 A18 2.29178 -0.00161 -0.00114 -0.01054 -0.01177 2.28001 A19 1.86699 0.00144 -0.00033 0.01459 0.01417 1.88116 A20 2.12436 0.00018 0.00121 -0.00458 -0.00346 2.12090 A21 2.03467 -0.00057 -0.00023 -0.00122 -0.00145 2.03322 A22 2.03939 -0.00088 -0.00040 -0.00105 -0.00145 2.03794 A23 1.92009 -0.00020 0.00039 -0.00403 -0.00364 1.91645 A24 1.90343 0.00015 0.00029 0.00048 0.00077 1.90420 A25 1.79055 -0.00005 -0.00044 0.00084 0.00041 1.79095 A26 1.93608 -0.00005 -0.00028 0.00041 0.00013 1.93621 A27 1.94833 0.00027 0.00015 0.00355 0.00371 1.95204 A28 1.95969 -0.00013 -0.00010 -0.00143 -0.00153 1.95816 A29 1.78596 0.00021 -0.00006 0.00204 0.00198 1.78794 A30 1.92092 -0.00026 0.00052 -0.00503 -0.00451 1.91641 A31 1.90485 -0.00001 0.00029 -0.00143 -0.00115 1.90370 A32 1.94907 0.00011 0.00031 0.00205 0.00237 1.95144 A33 1.96092 -0.00011 -0.00034 -0.00051 -0.00085 1.96008 A34 1.93619 0.00006 -0.00064 0.00249 0.00185 1.93804 D1 -1.73461 0.00103 0.00623 0.05433 0.06040 -1.67421 D2 1.79068 0.00130 0.00752 0.06436 0.07166 1.86234 D3 1.44362 0.00000 0.00877 -0.00167 0.00732 1.45094 D4 -1.31428 0.00026 0.01006 0.00835 0.01858 -1.29570 D5 -0.00439 0.00013 0.00000 0.00000 -0.00017 -0.00457 D6 3.12481 -0.00015 0.00019 0.00153 0.00155 3.12636 D7 3.09768 0.00122 -0.00276 0.05990 0.05731 -3.12819 D8 -0.05630 0.00094 -0.00256 0.06143 0.05904 0.00274 D9 -0.32028 -0.00034 0.03199 0.14655 0.17845 -0.14182 D10 2.81008 0.00048 0.04656 0.09169 0.13828 2.94836 D11 -3.08256 -0.00007 0.03241 0.16154 0.19391 -2.88865 D12 0.04779 0.00076 0.04698 0.10667 0.15374 0.20153 D13 1.72445 -0.00025 0.00387 0.03395 0.03776 1.76220 D14 -1.40571 -0.00001 0.00369 0.03240 0.03605 -1.36966 D15 -1.78985 -0.00063 0.00163 0.01897 0.02065 -1.76920 D16 1.36318 -0.00039 0.00145 0.01743 0.01894 1.38212 D17 2.75369 -0.00076 0.03491 0.04089 0.07586 2.82955 D18 -0.44255 0.00104 0.03655 0.06972 0.10630 -0.33625 D19 -0.75190 -0.00117 0.03326 0.02262 0.05585 -0.69605 D20 2.33504 0.00064 0.03490 0.05145 0.08629 2.42133 D21 3.13030 -0.00116 0.00231 -0.03253 -0.03026 3.10004 D22 -0.06212 0.00047 0.00384 -0.00593 -0.00205 -0.06417 D23 3.08817 -0.00026 -0.00524 0.03800 0.03290 3.12107 D24 -0.06334 0.00045 0.00771 -0.01051 -0.00294 -0.06629 D25 -2.97548 -0.00014 -0.00083 -0.01390 -0.01472 -2.99021 D26 -0.90146 -0.00002 -0.00026 -0.01269 -0.01296 -0.91442 D27 1.22722 -0.00011 -0.00054 -0.01373 -0.01427 1.21295 D28 -0.90452 0.00002 -0.00140 -0.01501 -0.01642 -0.92093 D29 1.22258 -0.00007 -0.00131 -0.01675 -0.01806 1.20452 D30 -2.97978 -0.00017 -0.00152 -0.01774 -0.01927 -2.99905 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.331937 0.001800 NO RMS Displacement 0.111330 0.001200 NO Predicted change in Energy=-3.385599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022396 2.313223 -0.419370 2 6 0 0.786490 1.397749 0.494642 3 6 0 -1.335399 0.897763 0.790622 4 6 0 -1.314117 2.000788 -0.229566 5 1 0 1.077346 1.774966 1.466845 6 1 0 -1.574820 1.150461 1.816194 7 6 0 -1.527303 -0.511222 0.389994 8 6 0 1.546737 0.260783 -0.064816 9 8 0 -1.275037 -1.505336 1.036252 10 8 0 1.583628 -0.185343 -1.188230 11 8 0 -2.086315 -0.580092 -0.865525 12 8 0 2.343403 -0.251830 0.943480 13 6 0 3.161217 -1.403890 0.608789 14 1 0 2.535182 -2.188578 0.169724 15 1 0 3.946546 -1.095336 -0.087135 16 1 0 3.564778 -1.701649 1.582336 17 6 0 -2.284422 -1.910617 -1.414784 18 1 0 -2.577500 -1.697950 -2.448472 19 1 0 -1.347029 -2.475914 -1.365517 20 1 0 -3.076564 -2.414329 -0.854123 21 1 0 0.483288 3.047403 -1.050208 22 1 0 -2.197546 2.419205 -0.671146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502448 0.000000 3 C 2.304607 2.200002 0.000000 4 C 1.385607 2.302322 1.502631 0.000000 5 H 2.227207 1.082621 2.654826 2.940731 0.000000 6 H 2.983431 2.717248 1.083041 2.230730 2.747005 7 C 3.321765 3.001460 1.477352 2.596054 3.629113 8 C 2.581053 1.477721 3.073146 3.352498 2.204329 9 O 4.287605 3.601547 2.416374 3.727831 4.059494 10 O 3.044901 2.444109 3.689132 3.754348 3.338946 11 O 3.607906 3.743652 2.343236 2.767973 4.582031 12 O 3.718054 2.312259 3.857268 4.452839 2.446368 13 C 4.972548 3.674444 5.054723 5.685357 3.896653 14 H 5.189155 4.003153 4.989230 5.703273 4.417860 15 H 5.208417 4.066926 5.713304 6.105804 4.345780 16 H 5.716161 4.302120 5.603169 6.387069 4.276391 17 C 4.914578 4.901194 3.694789 4.200634 5.760972 18 H 5.192900 5.437068 4.332698 4.494479 6.383475 19 H 5.070143 4.797642 4.003845 4.618693 5.654190 20 H 5.669418 5.592342 4.087394 4.794741 6.339720 21 H 1.072100 2.280318 3.364109 2.235961 2.882283 22 H 2.236686 3.362574 2.279220 1.072619 3.963706 6 7 8 9 10 6 H 0.000000 7 C 2.190318 0.000000 8 C 3.751512 3.201963 0.000000 9 O 2.784140 1.212250 3.506271 0.000000 10 O 4.559247 3.503553 1.209318 3.855213 0.000000 11 O 3.232346 1.376070 3.814089 2.265172 3.705192 12 O 4.252120 3.918673 1.383513 3.830534 2.264038 13 C 5.514760 4.777755 2.414834 4.457955 2.683826 14 H 5.545463 4.400661 2.651679 3.966794 2.600470 15 H 6.257136 5.525564 2.756563 5.356774 2.761137 16 H 5.882575 5.363589 3.261402 4.874480 3.728294 17 C 4.506990 2.405985 4.605993 2.681547 4.241428 18 H 5.225533 3.250866 5.150513 3.725160 4.603388 19 H 4.829676 2.640897 4.189895 2.591467 3.723829 20 H 4.700378 2.751336 5.399457 2.765011 5.176620 21 H 4.006302 4.333644 3.141205 5.307772 3.417666 22 H 2.860832 3.187891 4.364181 4.378156 4.620424 11 12 13 14 15 11 O 0.000000 12 O 4.796109 0.000000 13 C 5.512607 1.451923 0.000000 14 H 5.001720 2.094390 1.095643 0.000000 15 H 6.104652 2.084163 1.093736 1.803636 0.000000 16 H 6.259774 2.000468 1.095132 1.814563 1.816727 17 C 1.453007 5.452500 5.831518 5.080995 6.422795 18 H 1.999147 6.149138 6.508932 5.764997 6.964355 19 H 2.095394 4.888488 5.037004 4.184626 5.618024 20 H 2.084501 6.106048 6.486217 5.708845 7.186938 21 H 4.449235 4.280158 5.453217 5.754476 5.484883 22 H 3.007647 5.510141 6.706014 6.658636 7.102318 16 17 18 19 20 16 H 0.000000 17 C 6.575678 0.000000 18 H 7.346769 1.095278 0.000000 19 H 5.780586 1.095761 1.814409 0.000000 20 H 7.109969 1.093414 1.817750 1.804607 0.000000 21 H 6.243346 5.689912 5.817382 5.827222 6.522385 22 H 7.433976 4.394076 4.500468 5.016744 4.916218 21 22 21 H 0.000000 22 H 2.779423 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 -0.032524 2.341378 0.547207 2 6 0 -0.919497 1.442085 -0.266365 3 6 0 1.127806 1.054599 -0.972348 4 6 0 1.256302 2.099977 0.099367 5 1 0 -1.397034 1.856760 -1.145041 6 1 0 1.165677 1.371778 -2.007211 7 6 0 1.438756 -0.363542 -0.698934 8 6 0 -1.524094 0.243988 0.352252 9 8 0 1.106527 -1.332398 -1.347386 10 8 0 -1.338326 -0.262205 1.434707 11 8 0 2.221136 -0.473534 0.427721 12 8 0 -2.474345 -0.249895 -0.523654 13 6 0 -3.176298 -1.453742 -0.116107 14 1 0 -2.453424 -2.231568 0.153844 15 1 0 -3.830478 -1.218173 0.728176 16 1 0 -3.741433 -1.717418 -1.016336 17 6 0 2.562793 -1.820995 0.850626 18 1 0 3.033400 -1.650368 1.824817 19 1 0 1.652463 -2.424557 0.938406 20 1 0 3.255292 -2.258104 0.126101 21 1 0 -0.394697 3.019610 1.294355 22 1 0 2.190840 2.533809 0.397593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116263 0.7195064 0.5671414 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 422.8809340054 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.007476 0.014128 0.016020 Ang= 2.59 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) = -0.140674076312 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9964 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 -0.046002793 -0.021115850 0.015944828 2 6 -0.068377838 -0.008994412 -0.000887185 3 6 0.061716399 0.020754065 -0.022482821 4 6 0.052524534 0.003441164 0.002479016 5 1 0.001182571 0.000031084 0.001663480 6 1 0.000435996 -0.000445364 0.001225512 7 6 -0.000520782 0.000746218 0.002329285 8 6 0.002532944 0.003808156 -0.000179909 9 8 0.000328290 0.002100318 -0.001415678 10 8 -0.002186994 -0.000342378 0.001819656 11 8 0.000954652 0.001568190 0.000609327 12 8 -0.002523214 0.001041731 0.000066013 13 6 -0.000476521 -0.000176267 -0.000513055 14 1 0.000237187 -0.000109506 0.000042242 15 1 0.000078430 -0.000058510 -0.000140139 16 1 -0.000052383 0.000110122 0.000084975 17 6 0.000123571 -0.000536909 0.000098312 18 1 -0.000039271 0.000060594 -0.000012965 19 1 -0.000161011 -0.000177291 -0.000153768 20 1 -0.000076612 -0.000314825 -0.000008391 21 1 -0.000265146 -0.001174841 -0.000629181 22 1 0.000567991 -0.000215490 0.000060446 ------------------------------------------------------------------- Cartesian Forces: Max 0.068377838 RMS 0.015154800 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 0.064839549 RMS 0.009501102 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 1.59D-04 DEPred=-3.39D-04 R=-4.70D-01 Trust test=-4.70D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62602. Iteration 1 RMS(Cart)= 0.07041173 RMS(Int)= 0.00217395 Iteration 2 RMS(Cart)= 0.00268393 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00003041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003041 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000485 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83922 -0.01394 -0.00379 0.00000 -0.00381 2.83541 R2 2.61842 -0.05536 0.00203 0.00000 0.00201 2.62043 R3 2.02597 -0.00055 -0.00203 0.00000 -0.00203 2.02395 R4 4.15740 -0.06484 0.00000 0.00000 0.00000 4.15740 R5 2.04586 0.00182 0.00369 0.00000 0.00369 2.04955 R6 2.79249 -0.00496 -0.00291 0.00000 -0.00291 2.78958 R7 2.83956 -0.01404 -0.00378 0.00000 -0.00377 2.83579 R8 2.04665 0.00096 0.00642 0.00000 0.00642 2.05307 R9 2.79179 -0.00376 -0.00653 0.00000 -0.00653 2.78526 R10 2.02696 -0.00058 -0.00205 0.00000 -0.00205 2.02491 R11 2.29082 -0.00241 -0.00186 0.00000 -0.00186 2.28896 R12 2.60039 -0.00084 0.00116 0.00000 0.00116 2.60156 R13 2.28528 -0.00163 -0.00133 0.00000 -0.00133 2.28395 R14 2.61446 -0.00221 -0.00014 0.00000 -0.00014 2.61432 R15 2.74578 0.00094 -0.00028 0.00000 -0.00028 2.74551 R16 2.74374 0.00019 -0.00016 0.00000 -0.00016 2.74357 R17 2.07046 -0.00007 -0.00064 0.00000 -0.00064 2.06982 R18 2.06686 0.00013 0.00001 0.00000 0.00001 2.06687 R19 2.06950 0.00003 0.00057 0.00000 0.00057 2.07007 R20 2.06977 0.00003 0.00064 0.00000 0.00064 2.07041 R21 2.07069 -0.00005 -0.00089 0.00000 -0.00089 2.06979 R22 2.06625 0.00020 0.00016 0.00000 0.00016 2.06641 A1 1.84400 -0.00001 0.00001 0.00000 0.00001 1.84401 A2 2.16108 0.00009 0.00522 0.00000 0.00539 2.16647 A3 2.27796 -0.00008 -0.00557 0.00000 -0.00540 2.27256 A4 1.29721 0.00010 0.00000 0.00000 0.00000 1.29721 A5 2.06080 0.00111 0.01008 0.00000 0.01008 2.07088 A6 2.09456 -0.00078 -0.00539 0.00000 -0.00539 2.08917 A7 2.05991 -0.00019 -0.00205 0.00000 -0.00204 2.05787 A8 1.29550 0.00059 -0.00001 0.00000 -0.00001 1.29549 A9 2.06550 0.00100 0.00291 0.00000 0.00292 2.06841 A10 2.11510 -0.00038 0.00850 0.00000 0.00852 2.12362 A11 2.03823 -0.00042 -0.00730 0.00000 -0.00728 2.03095 A12 1.84646 -0.00069 0.00000 0.00000 0.00000 1.84646 A13 2.27849 0.00019 -0.00480 0.00000 -0.00480 2.27369 A14 2.15819 0.00052 0.00479 0.00000 0.00479 2.16298 A15 2.22750 0.00008 0.00388 0.00000 0.00391 2.23141 A16 1.92615 -0.00071 -0.00519 0.00000 -0.00516 1.92100 A17 2.12928 0.00065 0.00065 0.00000 0.00068 2.12996 A18 2.28001 -0.00020 0.00737 0.00000 0.00742 2.28743 A19 1.88116 -0.00103 -0.00887 0.00000 -0.00882 1.87235 A20 2.12090 0.00134 0.00217 0.00000 0.00222 2.12312 A21 2.03322 -0.00010 0.00091 0.00000 0.00091 2.03413 A22 2.03794 -0.00089 0.00091 0.00000 0.00091 2.03885 A23 1.91645 0.00042 0.00228 0.00000 0.00228 1.91873 A24 1.90420 0.00011 -0.00048 0.00000 -0.00048 1.90372 A25 1.79095 -0.00032 -0.00025 0.00000 -0.00025 1.79070 A26 1.93621 -0.00015 -0.00008 0.00000 -0.00008 1.93613 A27 1.95204 -0.00006 -0.00232 0.00000 -0.00232 1.94972 A28 1.95816 0.00002 0.00096 0.00000 0.00096 1.95912 A29 1.78794 -0.00022 -0.00124 0.00000 -0.00124 1.78670 A30 1.91641 0.00040 0.00282 0.00000 0.00282 1.91923 A31 1.90370 0.00035 0.00072 0.00000 0.00072 1.90442 A32 1.95144 -0.00013 -0.00148 0.00000 -0.00148 1.94995 A33 1.96008 -0.00011 0.00053 0.00000 0.00053 1.96060 A34 1.93804 -0.00025 -0.00116 0.00000 -0.00116 1.93688 D1 -1.67421 -0.00081 -0.03781 0.00000 -0.03777 -1.71199 D2 1.86234 -0.00117 -0.04486 0.00000 -0.04481 1.81753 D3 1.45094 -0.00072 -0.00458 0.00000 -0.00463 1.44630 D4 -1.29570 -0.00108 -0.01163 0.00000 -0.01167 -1.30736 D5 -0.00457 -0.00264 0.00011 0.00000 0.00015 -0.00442 D6 3.12636 -0.00071 -0.00097 0.00000 -0.00093 3.12543 D7 -3.12819 -0.00274 -0.03588 0.00000 -0.03592 3.11907 D8 0.00274 -0.00082 -0.03696 0.00000 -0.03700 -0.03426 D9 -0.14182 -0.00117 -0.11171 0.00000 -0.11170 -0.25352 D10 2.94836 0.00149 -0.08656 0.00000 -0.08657 2.86179 D11 -2.88865 -0.00182 -0.12139 0.00000 -0.12139 -3.01004 D12 0.20153 0.00084 -0.09624 0.00000 -0.09626 0.10527 D13 1.76220 0.00054 -0.02364 0.00000 -0.02362 1.73858 D14 -1.36966 -0.00121 -0.02257 0.00000 -0.02256 -1.39221 D15 -1.76920 0.00108 -0.01293 0.00000 -0.01294 -1.78214 D16 1.38212 -0.00068 -0.01186 0.00000 -0.01187 1.37025 D17 2.82955 -0.00094 -0.04749 0.00000 -0.04751 2.78205 D18 -0.33625 -0.00015 -0.06655 0.00000 -0.06655 -0.40280 D19 -0.69605 -0.00011 -0.03496 0.00000 -0.03496 -0.73101 D20 2.42133 0.00067 -0.05402 0.00000 -0.05401 2.36733 D21 3.10004 -0.00028 0.01894 0.00000 0.01895 3.11899 D22 -0.06417 0.00045 0.00128 0.00000 0.00127 -0.06289 D23 3.12107 -0.00133 -0.02059 0.00000 -0.02062 3.10045 D24 -0.06629 0.00099 0.00184 0.00000 0.00187 -0.06442 D25 -2.99021 -0.00009 0.00922 0.00000 0.00922 -2.98099 D26 -0.91442 -0.00017 0.00811 0.00000 0.00812 -0.90631 D27 1.21295 0.00000 0.00893 0.00000 0.00893 1.22188 D28 -0.92093 -0.00015 0.01028 0.00000 0.01028 -0.91065 D29 1.20452 0.00000 0.01131 0.00000 0.01131 1.21582 D30 -2.99905 -0.00010 0.01206 0.00000 0.01206 -2.98699 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.209458 0.001800 NO RMS Displacement 0.070103 0.001200 NO Predicted change in Energy=-7.893158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047847 2.320321 -0.393346 2 6 0 0.796755 1.400341 0.525387 3 6 0 -1.326758 0.875231 0.759789 4 6 0 -1.290821 1.991673 -0.242294 5 1 0 1.095220 1.769121 1.500694 6 1 0 -1.573585 1.111743 1.791045 7 6 0 -1.509075 -0.528322 0.348487 8 6 0 1.533139 0.249251 -0.033040 9 8 0 -1.224335 -1.528023 0.970327 10 8 0 1.486582 -0.269528 -1.123661 11 8 0 -2.127234 -0.583914 -0.880354 12 8 0 2.404350 -0.195041 0.945477 13 6 0 3.202010 -1.366260 0.629539 14 1 0 2.553291 -2.176857 0.280565 15 1 0 3.940254 -1.100970 -0.132616 16 1 0 3.667135 -1.605334 1.592074 17 6 0 -2.350574 -1.907796 -1.435561 18 1 0 -2.683125 -1.681854 -2.454744 19 1 0 -1.415284 -2.477770 -1.431287 20 1 0 -3.121511 -2.416268 -0.850029 21 1 0 0.513852 3.049334 -1.024597 22 1 0 -2.163174 2.411177 -0.701865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500432 0.000000 3 C 2.303811 2.199999 0.000000 4 C 1.386672 2.301518 1.500635 0.000000 5 H 2.233427 1.084575 2.685882 2.963229 0.000000 6 H 2.976787 2.702534 1.086439 2.233539 2.763868 7 C 3.330028 3.011293 1.473896 2.597505 3.658986 8 C 2.573954 1.476180 3.033058 3.324842 2.203206 9 O 4.276424 3.585818 2.414632 3.723323 4.066053 10 O 3.051333 2.446156 3.573897 3.688334 3.346115 11 O 3.660975 3.803037 2.336650 2.782150 4.646544 12 O 3.697647 2.303493 3.886017 4.454976 2.424875 13 C 4.958418 3.667448 5.054798 5.676384 3.876608 14 H 5.191918 3.992705 4.959806 5.694491 4.380117 15 H 5.188838 4.070762 5.695891 6.077880 4.358823 16 H 5.696657 4.290802 5.637807 6.394114 4.243824 17 C 4.971480 4.969383 3.689580 4.213411 5.832222 18 H 5.265451 5.521836 4.325695 4.508686 6.467659 19 H 5.122474 4.874570 4.006403 4.626566 5.738922 20 H 5.717400 5.640131 4.080026 4.811519 6.389382 21 H 1.071027 2.280715 3.361339 2.233269 2.890333 22 H 2.234291 3.359929 2.279288 1.071536 3.985051 6 7 8 9 10 6 H 0.000000 7 C 2.185166 0.000000 8 C 3.704444 3.163107 0.000000 9 O 2.786381 1.211266 3.430614 0.000000 10 O 4.446126 3.347858 1.208616 3.649338 0.000000 11 O 3.212188 1.376684 3.848433 2.265301 3.635616 12 O 4.271608 3.972703 1.383438 3.865852 2.264768 13 C 5.504171 4.793271 2.415371 4.442390 2.686861 14 H 5.488856 4.384643 2.650483 3.894510 2.597618 15 H 6.244917 5.500416 2.761742 5.298286 2.773801 16 H 5.906542 5.431355 3.261046 4.931432 3.730202 17 C 4.486905 2.407052 4.658664 2.683457 4.183895 18 H 5.202114 3.250713 5.231702 3.725970 4.599229 19 H 4.826291 2.641352 4.252638 2.589639 3.659480 20 H 4.670997 2.756942 5.425701 2.775239 5.090961 21 H 4.004933 4.333268 3.140476 5.287080 3.459893 22 H 2.872411 3.189317 4.334049 4.381204 4.548056 11 12 13 14 15 11 O 0.000000 12 O 4.901033 0.000000 13 C 5.593986 1.451837 0.000000 14 H 5.078633 2.095682 1.095302 0.000000 15 H 6.135216 2.083745 1.093739 1.803308 0.000000 16 H 6.382077 2.000410 1.095432 1.813103 1.817563 17 C 1.452859 5.586785 5.948873 5.202439 6.474809 18 H 1.998297 6.297183 6.651858 5.928490 7.042646 19 H 2.096923 5.044745 5.177051 4.332502 5.680133 20 H 2.084952 6.220355 6.578644 5.791281 7.218949 21 H 4.494067 4.240418 5.427691 5.759846 5.455353 22 H 3.000621 5.510752 6.695287 6.652839 7.064776 16 17 18 19 20 16 H 0.000000 17 C 6.743210 0.000000 18 H 7.530498 1.095616 0.000000 19 H 5.977695 1.095288 1.813386 0.000000 20 H 7.259972 1.093497 1.818421 1.803567 0.000000 21 H 6.201298 5.739945 5.886436 5.868205 6.566517 22 H 7.442246 4.384856 4.482839 4.999320 4.923880 21 22 21 H 0.000000 22 H 2.770897 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 -0.101452 2.345638 0.554307 2 6 0 -0.971488 1.433474 -0.259505 3 6 0 1.084288 1.069225 -0.953119 4 6 0 1.193712 2.118585 0.114015 5 1 0 -1.483184 1.838830 -1.125622 6 1 0 1.101219 1.383355 -1.993016 7 6 0 1.423280 -0.340761 -0.689694 8 6 0 -1.513899 0.203515 0.350494 9 8 0 1.072053 -1.318485 -1.312479 10 8 0 -1.216567 -0.375289 1.368988 11 8 0 2.282291 -0.427631 0.382600 12 8 0 -2.541642 -0.239674 -0.462666 13 6 0 -3.192543 -1.479326 -0.078714 14 1 0 -2.442862 -2.263296 0.073129 15 1 0 -3.772227 -1.311077 0.833384 16 1 0 -3.831352 -1.691437 -0.942950 17 6 0 2.686527 -1.764101 0.784147 18 1 0 3.208105 -1.577493 1.729403 19 1 0 1.802713 -2.395180 0.926515 20 1 0 3.347620 -2.182883 0.020399 21 1 0 -0.467204 3.002085 1.317459 22 1 0 2.117549 2.568253 0.418174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399574 0.7153826 0.5602170 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 423.1553353332 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002411 0.004794 0.005860 Ang= 0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.005084 -0.009344 -0.010161 Ang= -1.69 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) = -0.140940814181 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9964 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 -0.047833225 -0.022553973 0.013015159 2 6 -0.068121672 -0.009570418 -0.002311762 3 6 0.063434764 0.024369859 -0.015776482 4 6 0.053396339 0.004657155 0.003261161 5 1 0.000261659 0.000059200 0.000625923 6 1 0.000273202 -0.000194446 -0.000152473 7 6 -0.003040143 -0.000438019 0.000275025 8 6 0.002530293 0.002389952 0.000765659 9 8 0.001013544 0.001071724 -0.000669700 10 8 -0.001372111 0.000076722 0.000900500 11 8 0.001091862 0.001087599 0.000621445 12 8 -0.001619633 0.000196485 0.000047477 13 6 -0.000069513 -0.000094110 -0.000131536 14 1 -0.000080475 -0.000097432 -0.000118879 15 1 0.000066872 -0.000080969 -0.000067001 16 1 0.000034233 0.000188680 -0.000099660 17 6 -0.000093400 -0.000439709 -0.000302927 18 1 -0.000079554 -0.000056982 0.000115307 19 1 0.000215174 -0.000126613 -0.000013332 20 1 -0.000046057 -0.000117409 -0.000003443 21 1 0.000194187 0.000136442 0.000311061 22 1 -0.000156344 -0.000463738 -0.000291523 ------------------------------------------------------------------- Cartesian Forces: Max 0.068121672 RMS 0.015319030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064395299 RMS 0.009429510 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00378 0.00683 0.00780 0.00966 Eigenvalues --- 0.00988 0.01271 0.01957 0.01990 0.02473 Eigenvalues --- 0.03203 0.03882 0.04555 0.07571 0.08910 Eigenvalues --- 0.10269 0.10276 0.10911 0.10935 0.13726 Eigenvalues --- 0.15369 0.15991 0.16000 0.16001 0.16005 Eigenvalues --- 0.16012 0.16028 0.16070 0.19760 0.22238 Eigenvalues --- 0.24497 0.24845 0.25002 0.25026 0.25056 Eigenvalues --- 0.25473 0.30815 0.31660 0.32383 0.33107 Eigenvalues --- 0.34170 0.34174 0.34279 0.34294 0.34337 Eigenvalues --- 0.34340 0.37656 0.37728 0.37927 0.38033 Eigenvalues --- 0.41029 0.49812 0.51819 1.01113 1.02973 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.83288850D-04 EMin= 7.41163064D-04 Quartic linear search produced a step of 0.00276. Iteration 1 RMS(Cart)= 0.04635793 RMS(Int)= 0.00110120 Iteration 2 RMS(Cart)= 0.00142086 RMS(Int)= 0.00009119 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00009118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009118 Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000705 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83541 -0.01285 0.00001 0.00908 0.00911 2.84451 R2 2.62043 -0.05596 0.00000 -0.00492 -0.00490 2.61553 R3 2.02395 -0.00001 0.00000 0.00084 0.00084 2.02479 R4 4.15740 -0.06440 0.00000 0.00000 0.00000 4.15740 R5 2.04955 0.00065 -0.00001 0.00060 0.00059 2.05014 R6 2.78958 -0.00276 0.00000 -0.00786 -0.00785 2.78172 R7 2.83579 -0.01320 0.00001 0.00908 0.00908 2.84487 R8 2.05307 -0.00025 -0.00001 -0.00482 -0.00483 2.04825 R9 2.78526 -0.00082 0.00001 0.00270 0.00271 2.78797 R10 2.02491 0.00007 0.00000 0.00128 0.00128 2.02619 R11 2.28896 -0.00099 0.00000 -0.00008 -0.00007 2.28889 R12 2.60156 -0.00087 0.00000 -0.00299 -0.00299 2.59856 R13 2.28395 -0.00079 0.00000 0.00009 0.00010 2.28405 R14 2.61432 -0.00135 0.00000 -0.00255 -0.00255 2.61177 R15 2.74551 0.00075 0.00000 0.00283 0.00283 2.74833 R16 2.74357 0.00013 0.00000 0.00076 0.00076 2.74433 R17 2.06982 0.00016 0.00000 0.00127 0.00127 2.07109 R18 2.06687 0.00007 0.00000 0.00018 0.00018 2.06705 R19 2.07007 -0.00011 0.00000 -0.00084 -0.00084 2.06923 R20 2.07041 -0.00009 0.00000 -0.00075 -0.00075 2.06966 R21 2.06979 0.00025 0.00000 0.00179 0.00179 2.07159 R22 2.06641 0.00009 0.00000 0.00000 0.00000 2.06641 A1 1.84401 0.00009 0.00000 0.00000 -0.00001 1.84401 A2 2.16647 -0.00028 -0.00001 -0.00821 -0.00846 2.15801 A3 2.27256 0.00020 0.00001 0.00875 0.00851 2.28106 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07088 0.00019 -0.00002 -0.00480 -0.00482 2.06606 A6 2.08917 0.00002 0.00001 0.00448 0.00449 2.09366 A7 2.05787 -0.00017 0.00000 -0.00059 -0.00059 2.05728 A8 1.29549 0.00055 0.00000 0.00000 0.00001 1.29550 A9 2.06841 0.00067 0.00000 0.00154 0.00152 2.06993 A10 2.12362 -0.00097 -0.00001 -0.01009 -0.01012 2.11349 A11 2.03095 0.00028 0.00001 0.00522 0.00521 2.03616 A12 1.84646 -0.00060 0.00000 0.00000 0.00000 1.84646 A13 2.27369 0.00054 0.00001 0.00847 0.00848 2.28217 A14 2.16298 0.00007 -0.00001 -0.00847 -0.00848 2.15450 A15 2.23141 -0.00054 -0.00001 -0.00525 -0.00552 2.22589 A16 1.92100 0.00010 0.00001 0.00314 0.00288 1.92388 A17 2.12996 0.00050 0.00000 0.00373 0.00346 2.13342 A18 2.28743 -0.00109 -0.00001 -0.00867 -0.00895 2.27848 A19 1.87235 0.00049 0.00001 0.00769 0.00742 1.87977 A20 2.12312 0.00064 0.00000 0.00197 0.00168 2.12480 A21 2.03413 -0.00038 0.00000 -0.00194 -0.00195 2.03218 A22 2.03885 -0.00088 0.00000 -0.00435 -0.00435 2.03449 A23 1.91873 0.00003 0.00000 -0.00169 -0.00169 1.91703 A24 1.90372 0.00013 0.00000 0.00157 0.00157 1.90529 A25 1.79070 -0.00015 0.00000 -0.00039 -0.00039 1.79031 A26 1.93613 -0.00008 0.00000 -0.00046 -0.00046 1.93567 A27 1.94972 0.00014 0.00000 0.00237 0.00237 1.95209 A28 1.95912 -0.00007 0.00000 -0.00142 -0.00142 1.95770 A29 1.78670 0.00004 0.00000 0.00164 0.00164 1.78834 A30 1.91923 -0.00001 0.00000 -0.00291 -0.00292 1.91632 A31 1.90442 0.00012 0.00000 0.00068 0.00068 1.90510 A32 1.94995 0.00002 0.00000 0.00074 0.00074 1.95069 A33 1.96060 -0.00011 0.00000 -0.00101 -0.00101 1.95960 A34 1.93688 -0.00005 0.00000 0.00080 0.00080 1.93769 D1 -1.71199 0.00028 0.00006 -0.03238 -0.03242 -1.74441 D2 1.81753 0.00021 0.00007 -0.02964 -0.02967 1.78785 D3 1.44630 -0.00031 0.00001 -0.06356 -0.06345 1.38286 D4 -1.30736 -0.00037 0.00002 -0.06083 -0.06070 -1.36806 D5 -0.00442 -0.00103 0.00000 0.00001 -0.00009 -0.00451 D6 3.12543 -0.00037 0.00000 -0.00026 -0.00036 3.12507 D7 3.11907 -0.00041 0.00006 0.03358 0.03373 -3.13038 D8 -0.03426 0.00025 0.00006 0.03331 0.03347 -0.00079 D9 -0.25352 -0.00068 0.00018 -0.02936 -0.02912 -0.28265 D10 2.86179 0.00089 0.00014 0.01519 0.01527 2.87706 D11 -3.01004 -0.00083 0.00020 -0.02571 -0.02545 -3.03549 D12 0.10527 0.00074 0.00016 0.01884 0.01894 0.12421 D13 1.73858 0.00011 0.00004 -0.03773 -0.03770 1.70088 D14 -1.39221 -0.00051 0.00004 -0.03763 -0.03760 -1.42981 D15 -1.78214 0.00013 0.00002 -0.04660 -0.04657 -1.82871 D16 1.37025 -0.00048 0.00002 -0.04650 -0.04647 1.32378 D17 2.78205 -0.00091 0.00008 -0.05523 -0.05511 2.72694 D18 -0.40280 0.00056 0.00011 -0.01211 -0.01204 -0.41484 D19 -0.73101 -0.00080 0.00006 -0.06458 -0.06449 -0.79550 D20 2.36733 0.00067 0.00009 -0.02146 -0.02142 2.34591 D21 3.11899 -0.00086 -0.00003 -0.03956 -0.03968 3.07931 D22 -0.06289 0.00048 0.00000 0.00034 0.00043 -0.06246 D23 3.10045 -0.00070 0.00003 -0.01484 -0.01493 3.08552 D24 -0.06442 0.00067 0.00000 0.02441 0.02453 -0.03989 D25 -2.98099 -0.00012 -0.00002 -0.01319 -0.01320 -2.99419 D26 -0.90631 -0.00008 -0.00001 -0.01277 -0.01279 -0.91909 D27 1.22188 -0.00007 -0.00001 -0.01319 -0.01320 1.20868 D28 -0.91065 -0.00005 -0.00002 -0.00988 -0.00989 -0.92055 D29 1.21582 -0.00004 -0.00002 -0.01051 -0.01053 1.20530 D30 -2.98699 -0.00014 -0.00002 -0.01164 -0.01166 -2.99864 Item Value Threshold Converged? Maximum Force 0.002756 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.177210 0.001800 NO RMS Displacement 0.046718 0.001200 NO Predicted change in Energy=-1.962815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049193 2.328221 -0.401063 2 6 0 0.815893 1.423005 0.525510 3 6 0 -1.296995 0.853269 0.751590 4 6 0 -1.280358 1.972171 -0.255453 5 1 0 1.126639 1.814442 1.488420 6 1 0 -1.517646 1.089606 1.786125 7 6 0 -1.506902 -0.545707 0.332774 8 6 0 1.548083 0.266505 -0.016027 9 8 0 -1.165824 -1.550124 0.917481 10 8 0 1.464851 -0.283914 -1.088868 11 8 0 -2.173992 -0.587299 -0.868960 12 8 0 2.419976 -0.174199 0.961598 13 6 0 3.194282 -1.363451 0.653178 14 1 0 2.525228 -2.170026 0.332298 15 1 0 3.921753 -1.125639 -0.128297 16 1 0 3.675350 -1.589664 1.610466 17 6 0 -2.381957 -1.904759 -1.448790 18 1 0 -2.776901 -1.666208 -2.442076 19 1 0 -1.426612 -2.439040 -1.508736 20 1 0 -3.102036 -2.456055 -0.837817 21 1 0 0.508022 3.082349 -1.008370 22 1 0 -2.165089 2.366773 -0.714998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505251 0.000000 3 C 2.305712 2.200001 0.000000 4 C 1.384080 2.303422 1.505441 0.000000 5 H 2.234951 1.084888 2.709386 2.976509 0.000000 6 H 2.961915 2.673146 1.083885 2.236799 2.757944 7 C 3.349539 3.050959 1.475331 2.595581 3.720398 8 C 2.577906 1.472025 3.004662 3.311601 2.199338 9 O 4.272749 3.594487 2.412680 3.714223 4.111163 10 O 3.049658 2.437403 3.508313 3.649749 3.340644 11 O 3.696179 3.863325 2.338919 2.779543 4.713785 12 O 3.706692 2.305281 3.862081 4.447538 2.430012 13 C 4.963009 3.665703 5.009501 5.654590 3.882240 14 H 5.186791 3.983595 4.891370 5.655592 4.378203 15 H 5.196179 4.070556 5.650275 6.055952 4.366981 16 H 5.704830 4.292994 5.606229 6.381799 4.254264 17 C 4.992628 5.019772 3.691278 4.203350 5.896601 18 H 5.301698 5.590882 4.328670 4.500973 6.542274 19 H 5.111920 4.907380 3.995645 4.588125 5.796046 20 H 5.745458 5.679431 4.090967 4.823571 6.444394 21 H 1.071474 2.280569 3.365165 2.235550 2.867793 22 H 2.236757 3.363898 2.279290 1.072214 3.999449 6 7 8 9 10 6 H 0.000000 7 C 2.187829 0.000000 8 C 3.650197 3.180296 0.000000 9 O 2.801160 1.211227 3.396597 0.000000 10 O 4.364336 3.304681 1.208667 3.542482 0.000000 11 O 3.208158 1.375101 3.912840 2.266010 3.658084 12 O 4.216861 3.994222 1.382089 3.840974 2.264667 13 C 5.431696 4.782520 2.411341 4.372097 2.681615 14 H 5.392925 4.347008 2.648174 3.788216 2.588732 15 H 6.177328 5.478978 2.754084 5.211265 2.769037 16 H 5.846071 5.438573 3.258236 4.890681 3.725277 17 C 4.491985 2.405559 4.713004 2.684023 4.189822 18 H 5.201722 3.250878 5.322272 3.727689 4.662013 19 H 4.828638 2.642408 4.289169 2.597058 3.630623 20 H 4.686905 2.750303 5.450805 2.765989 5.063367 21 H 3.985418 4.361350 3.161558 5.288711 3.500532 22 H 2.882006 3.164424 4.322885 4.359541 4.510253 11 12 13 14 15 11 O 0.000000 12 O 4.962473 0.000000 13 C 5.633621 1.452237 0.000000 14 H 5.102030 2.095333 1.095975 0.000000 15 H 6.164130 2.085292 1.093834 1.803656 0.000000 16 H 6.431725 2.000133 1.094987 1.814749 1.816406 17 C 1.454356 5.644765 5.983788 5.227150 6.487487 18 H 2.000559 6.388945 6.732554 6.005293 7.107584 19 H 2.096863 5.101794 5.213774 4.367930 5.677645 20 H 2.086740 6.239982 6.562048 5.754744 7.183804 21 H 4.547412 4.259278 5.453611 5.783939 5.489559 22 H 2.958095 5.503666 6.671532 6.608967 7.042074 16 17 18 19 20 16 H 0.000000 17 C 6.793327 0.000000 18 H 7.619743 1.095219 0.000000 19 H 6.039941 1.096236 1.814296 0.000000 20 H 7.257939 1.093494 1.817476 1.804846 0.000000 21 H 6.222376 5.780760 5.949372 5.871875 6.613284 22 H 7.427779 4.339524 4.429678 4.926582 4.914532 21 22 21 H 0.000000 22 H 2.782739 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 -0.125780 2.356275 0.550903 2 6 0 -1.012621 1.441200 -0.250305 3 6 0 1.034051 1.056535 -0.959653 4 6 0 1.161208 2.116843 0.101445 5 1 0 -1.551254 1.855523 -1.095997 6 1 0 1.007747 1.363121 -1.998941 7 6 0 1.424346 -0.340686 -0.691240 8 6 0 -1.529345 0.202855 0.354968 9 8 0 1.033044 -1.337790 -1.256691 10 8 0 -1.177544 -0.393787 1.345488 11 8 0 2.338219 -0.390333 0.335052 12 8 0 -2.561187 -0.255711 -0.442019 13 6 0 -3.167431 -1.518002 -0.057206 14 1 0 -2.391516 -2.283384 0.058155 15 1 0 -3.721799 -1.380497 0.875661 16 1 0 -3.828838 -1.732535 -0.903086 17 6 0 2.756141 -1.714898 0.766352 18 1 0 3.340690 -1.496906 1.666511 19 1 0 1.875181 -2.327019 0.992073 20 1 0 3.361654 -2.173858 -0.020058 21 1 0 -0.491457 3.038433 1.291845 22 1 0 2.095928 2.557354 0.387611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528916 0.7145106 0.5565291 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 423.2544784939 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003231 -0.005447 -0.006364 Ang= 1.03 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) = -0.141022745899 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9964 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 -0.044193129 -0.023107877 0.015902214 2 6 -0.068802582 -0.007971937 -0.003745912 3 6 0.061305335 0.027885981 -0.017765203 4 6 0.051139771 0.003345178 0.005343683 5 1 -0.000171573 0.000074690 0.000590583 6 1 -0.000065762 0.000039968 0.000670259 7 6 0.002401584 0.000020204 -0.000002659 8 6 -0.001082028 -0.000693919 0.000666836 9 8 -0.000814250 0.000709242 -0.000144663 10 8 0.000439134 0.000104086 -0.000829987 11 8 -0.000075662 0.000405951 0.000016007 12 8 -0.000149115 0.000639313 -0.000035265 13 6 0.000061726 -0.000234276 -0.000143308 14 1 0.000062351 0.000009263 0.000032882 15 1 -0.000045495 -0.000041626 -0.000051699 16 1 0.000001177 0.000032737 0.000056843 17 6 -0.000042231 -0.000240006 0.000186240 18 1 -0.000009282 0.000144542 0.000111253 19 1 -0.000138018 0.000081554 0.000008428 20 1 0.000029621 -0.000142710 0.000002481 21 1 -0.000376812 -0.000365015 -0.000045516 22 1 0.000525239 -0.000695342 -0.000823495 ------------------------------------------------------------------- Cartesian Forces: Max 0.068802582 RMS 0.015111321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064701524 RMS 0.009434027 Search for a local minimum. Step number 15 out of a maximum of 96 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 12 14 15 DE= -8.19D-05 DEPred=-1.96D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00066 0.00475 0.00695 0.00792 0.00959 Eigenvalues --- 0.00988 0.01353 0.01969 0.01999 0.02541 Eigenvalues --- 0.03166 0.03909 0.05583 0.07154 0.09098 Eigenvalues --- 0.10273 0.10284 0.10914 0.10932 0.13772 Eigenvalues --- 0.15336 0.15996 0.15998 0.16003 0.16007 Eigenvalues --- 0.16021 0.16040 0.16082 0.19999 0.22333 Eigenvalues --- 0.24463 0.24846 0.25003 0.25026 0.25063 Eigenvalues --- 0.25457 0.31416 0.31645 0.32403 0.33042 Eigenvalues --- 0.34164 0.34174 0.34284 0.34297 0.34337 Eigenvalues --- 0.34339 0.37674 0.37731 0.37927 0.38143 Eigenvalues --- 0.41194 0.49809 0.51602 1.01380 1.03075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.76642813D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62937 0.37063 Iteration 1 RMS(Cart)= 0.01921342 RMS(Int)= 0.00013103 Iteration 2 RMS(Cart)= 0.00022065 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002980 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 -0.01544 -0.00338 0.00121 -0.00216 2.84235 R2 2.61553 -0.05448 0.00182 -0.00072 0.00113 2.61666 R3 2.02479 -0.00039 -0.00031 -0.00069 -0.00100 2.02379 R4 4.15740 -0.06470 0.00000 0.00000 0.00000 4.15739 R5 2.05014 0.00050 -0.00022 0.00197 0.00175 2.05189 R6 2.78172 -0.00010 0.00291 -0.00328 -0.00037 2.78135 R7 2.84487 -0.01575 -0.00337 0.00121 -0.00213 2.84274 R8 2.04825 0.00066 0.00179 0.00054 0.00233 2.05057 R9 2.78797 -0.00117 -0.00101 -0.00194 -0.00294 2.78503 R10 2.02619 -0.00034 -0.00047 -0.00045 -0.00093 2.02526 R11 2.28889 -0.00089 0.00003 -0.00085 -0.00082 2.28807 R12 2.59856 -0.00018 0.00111 -0.00101 0.00010 2.59866 R13 2.28405 0.00066 -0.00004 0.00026 0.00022 2.28427 R14 2.61177 -0.00027 0.00094 -0.00115 -0.00021 2.61156 R15 2.74833 0.00004 -0.00105 0.00128 0.00023 2.74857 R16 2.74433 0.00026 -0.00028 0.00089 0.00061 2.74494 R17 2.07109 -0.00005 -0.00047 0.00026 -0.00021 2.07088 R18 2.06705 0.00000 -0.00007 0.00009 0.00003 2.06707 R19 2.06923 0.00004 0.00031 -0.00009 0.00022 2.06945 R20 2.06966 -0.00007 0.00028 -0.00025 0.00003 2.06969 R21 2.07159 -0.00016 -0.00066 0.00020 -0.00047 2.07112 R22 2.06641 0.00005 0.00000 0.00015 0.00015 2.06655 A1 1.84401 0.00008 0.00000 0.00000 0.00001 1.84402 A2 2.15801 0.00024 0.00314 -0.00145 0.00171 2.15971 A3 2.28106 -0.00031 -0.00315 0.00152 -0.00161 2.27946 A4 1.29721 -0.00001 0.00000 0.00000 0.00000 1.29721 A5 2.06606 0.00032 0.00178 0.00139 0.00317 2.06923 A6 2.09366 -0.00065 -0.00167 -0.00078 -0.00245 2.09121 A7 2.05728 0.00040 0.00022 0.00120 0.00141 2.05869 A8 1.29550 0.00066 0.00000 0.00000 -0.00001 1.29549 A9 2.06993 0.00004 -0.00056 0.00282 0.00224 2.07217 A10 2.11349 0.00013 0.00375 -0.00132 0.00241 2.11591 A11 2.03616 -0.00004 -0.00193 0.00185 -0.00011 2.03606 A12 1.84646 -0.00073 0.00000 0.00000 0.00000 1.84646 A13 2.28217 0.00011 -0.00314 0.00184 -0.00141 2.28075 A14 2.15450 0.00062 0.00314 -0.00161 0.00142 2.15592 A15 2.22589 0.00017 0.00205 -0.00103 0.00109 2.22698 A16 1.92388 -0.00026 -0.00107 -0.00043 -0.00142 1.92246 A17 2.13342 0.00009 -0.00128 0.00146 0.00025 2.13367 A18 2.27848 0.00020 0.00332 -0.00159 0.00181 2.28028 A19 1.87977 -0.00036 -0.00275 0.00026 -0.00241 1.87736 A20 2.12480 0.00017 -0.00062 0.00127 0.00073 2.12553 A21 2.03218 -0.00026 0.00072 -0.00083 -0.00011 2.03207 A22 2.03449 -0.00007 0.00161 -0.00133 0.00028 2.03477 A23 1.91703 0.00006 0.00063 0.00016 0.00079 1.91782 A24 1.90529 0.00004 -0.00058 0.00066 0.00008 1.90537 A25 1.79031 -0.00008 0.00014 -0.00041 -0.00027 1.79004 A26 1.93567 -0.00005 0.00017 -0.00045 -0.00028 1.93538 A27 1.95209 -0.00001 -0.00088 0.00032 -0.00056 1.95154 A28 1.95770 0.00004 0.00053 -0.00024 0.00029 1.95799 A29 1.78834 -0.00028 -0.00061 -0.00060 -0.00121 1.78713 A30 1.91632 -0.00001 0.00108 -0.00036 0.00072 1.91704 A31 1.90510 0.00022 -0.00025 0.00113 0.00088 1.90597 A32 1.95069 0.00008 -0.00027 0.00013 -0.00014 1.95055 A33 1.95960 0.00004 0.00037 -0.00018 0.00019 1.95979 A34 1.93769 -0.00006 -0.00030 -0.00012 -0.00042 1.93726 D1 -1.74441 -0.00023 0.01202 0.01631 0.02835 -1.71606 D2 1.78785 -0.00052 0.01100 0.01093 0.02196 1.80981 D3 1.38286 0.00067 0.02351 0.02121 0.04470 1.42755 D4 -1.36806 0.00037 0.02250 0.01584 0.03830 -1.32976 D5 -0.00451 0.00108 0.00003 0.00000 0.00007 -0.00444 D6 3.12507 0.00147 0.00013 0.02244 0.02259 -3.13553 D7 -3.13038 0.00009 -0.01250 -0.00535 -0.01786 3.13494 D8 -0.00079 0.00049 -0.01240 0.01709 0.00465 0.00386 D9 -0.28265 0.00055 0.01079 -0.01288 -0.00211 -0.28475 D10 2.87706 -0.00009 -0.00566 -0.00905 -0.01470 2.86236 D11 -3.03549 0.00027 0.00943 -0.01828 -0.00886 -3.04435 D12 0.12421 -0.00037 -0.00702 -0.01445 -0.02145 0.10276 D13 1.70088 0.00030 0.01397 0.00778 0.02176 1.72264 D14 -1.42981 -0.00006 0.01394 -0.01262 0.00130 -1.42851 D15 -1.82871 0.00069 0.01726 0.01801 0.03529 -1.79342 D16 1.32378 0.00033 0.01722 -0.00238 0.01483 1.33861 D17 2.72694 0.00026 0.02042 -0.03162 -0.01121 2.71573 D18 -0.41484 -0.00067 0.00446 -0.02828 -0.02380 -0.43864 D19 -0.79550 0.00066 0.02390 -0.02135 0.00253 -0.79296 D20 2.34591 -0.00027 0.00794 -0.01800 -0.01005 2.33585 D21 3.07931 0.00063 0.01471 -0.00232 0.01242 3.09173 D22 -0.06246 -0.00024 -0.00016 0.00082 0.00063 -0.06183 D23 3.08552 0.00019 0.00553 -0.00474 0.00084 3.08636 D24 -0.03989 -0.00038 -0.00909 -0.00128 -0.01042 -0.05030 D25 -2.99419 -0.00006 0.00489 -0.00890 -0.00401 -2.99820 D26 -0.91909 -0.00012 0.00474 -0.00923 -0.00449 -0.92358 D27 1.20868 -0.00006 0.00489 -0.00889 -0.00399 1.20468 D28 -0.92055 -0.00008 0.00367 -0.00638 -0.00271 -0.92326 D29 1.20530 -0.00008 0.00390 -0.00642 -0.00252 1.20278 D30 -2.99864 -0.00005 0.00432 -0.00661 -0.00229 -3.00093 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.068008 0.001800 NO RMS Displacement 0.019258 0.001200 NO Predicted change in Energy=-7.779382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050417 2.323022 -0.397566 2 6 0 0.803889 1.407453 0.527827 3 6 0 -1.316941 0.868705 0.755476 4 6 0 -1.284667 1.986287 -0.250965 5 1 0 1.099300 1.783225 1.502771 6 1 0 -1.553634 1.103470 1.788113 7 6 0 -1.503094 -0.531915 0.336409 8 6 0 1.540530 0.257222 -0.020446 9 8 0 -1.158795 -1.531529 0.926536 10 8 0 1.468816 -0.281720 -1.100057 11 8 0 -2.166295 -0.582072 -0.867208 12 8 0 2.413390 -0.183047 0.956359 13 6 0 3.195058 -1.366828 0.643977 14 1 0 2.531584 -2.177060 0.321115 15 1 0 3.920719 -1.122276 -0.137121 16 1 0 3.677691 -1.592849 1.600654 17 6 0 -2.366536 -1.903303 -1.441454 18 1 0 -2.763383 -1.670029 -2.435251 19 1 0 -1.408486 -2.432312 -1.500457 20 1 0 -3.082895 -2.457208 -0.828332 21 1 0 0.519286 3.060733 -1.016329 22 1 0 -2.160994 2.382288 -0.724063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504107 0.000000 3 C 2.305257 2.199999 0.000000 4 C 1.384677 2.302961 1.504311 0.000000 5 H 2.236697 1.085813 2.689427 2.966499 0.000000 6 H 2.972790 2.690472 1.085117 2.238202 2.753460 7 C 3.332083 3.019927 1.473773 2.595006 3.673245 8 C 2.574915 1.471827 3.023427 3.320323 2.200809 9 O 4.251235 3.556502 2.411513 3.711789 4.051991 10 O 3.047955 2.438327 3.539340 3.666945 3.342941 11 O 3.684283 3.837489 2.336506 2.784509 4.677129 12 O 3.700964 2.303003 3.880968 4.454129 2.427267 13 C 4.958687 3.664399 5.036684 5.666766 3.879764 14 H 5.188779 3.984519 4.927119 5.676663 4.373969 15 H 5.188173 4.068945 5.673959 6.064005 4.369392 16 H 5.699478 4.290863 5.632045 6.392472 4.249183 17 C 4.979276 4.989064 3.689469 4.209111 5.854141 18 H 5.292833 5.565623 4.326442 4.508476 6.507941 19 H 5.094896 4.873636 3.999291 4.593537 5.751445 20 H 5.731824 5.646403 4.085186 4.828212 6.395785 21 H 1.070945 2.280077 3.363927 2.234830 2.883454 22 H 2.236169 3.362747 2.278682 1.071722 3.993393 6 7 8 9 10 6 H 0.000000 7 C 2.187346 0.000000 8 C 3.682509 3.164448 0.000000 9 O 2.800255 1.210793 3.373835 0.000000 10 O 4.404030 3.310330 1.208785 3.545905 0.000000 11 O 3.204237 1.375153 3.893838 2.265843 3.654923 12 O 4.252554 3.980565 1.381980 3.818350 2.265127 13 C 5.473710 4.781664 2.411734 4.366120 2.683100 14 H 5.440860 4.357220 2.650392 3.795015 2.596443 15 H 6.215224 5.476358 2.753529 5.205796 2.765068 16 H 5.888297 5.437319 3.258556 4.883625 3.727201 17 C 4.486825 2.405626 4.685328 2.684070 4.178039 18 H 5.195440 3.250497 5.298042 3.727667 4.649909 19 H 4.830892 2.644719 4.256844 2.600779 3.614448 20 H 4.675773 2.749391 5.421888 2.763803 5.052193 21 H 3.999096 4.339013 3.145536 5.261135 3.475717 22 H 2.883625 3.170175 4.325768 4.364269 4.518167 11 12 13 14 15 11 O 0.000000 12 O 4.945516 0.000000 13 C 5.625267 1.452558 0.000000 14 H 5.101584 2.096090 1.095862 0.000000 15 H 6.154395 2.085638 1.093848 1.803399 0.000000 16 H 6.423721 2.000279 1.095104 1.814411 1.816691 17 C 1.454478 5.617515 5.963904 5.212789 6.468451 18 H 1.999731 6.364991 6.713911 5.990936 7.089334 19 H 2.097300 5.069701 5.189072 4.348267 5.654671 20 H 2.087536 6.210159 6.539826 5.737777 7.163129 21 H 4.528201 4.242786 5.433201 5.768238 5.462628 22 H 2.967818 5.507246 6.679424 6.625733 7.043699 16 17 18 19 20 16 H 0.000000 17 C 6.773735 0.000000 18 H 7.601443 1.095234 0.000000 19 H 6.015878 1.095989 1.814019 0.000000 20 H 7.235511 1.093572 1.817671 1.804443 0.000000 21 H 6.203221 5.757634 5.930376 5.841594 6.592323 22 H 7.436146 4.350079 4.439854 4.934514 4.927626 21 22 21 H 0.000000 22 H 2.780218 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 -0.103262 2.347840 0.558313 2 6 0 -0.983849 1.437011 -0.252424 3 6 0 1.066358 1.064557 -0.958059 4 6 0 1.186522 2.115972 0.111072 5 1 0 -1.501865 1.847470 -1.113918 6 1 0 1.062936 1.375789 -1.997578 7 6 0 1.417281 -0.341496 -0.689965 8 6 0 -1.519452 0.207152 0.353258 9 8 0 1.012215 -1.326645 -1.265658 10 8 0 -1.187905 -0.387819 1.351882 11 8 0 2.324336 -0.415036 0.341001 12 8 0 -2.554526 -0.235860 -0.448135 13 6 0 -3.182584 -1.488468 -0.065458 14 1 0 -2.420373 -2.267094 0.051549 15 1 0 -3.737096 -1.342376 0.866033 16 1 0 -3.845005 -1.691610 -0.913506 17 6 0 2.717669 -1.750153 0.763208 18 1 0 3.303959 -1.548061 1.665960 19 1 0 1.826125 -2.348420 0.983247 20 1 0 3.316655 -2.214808 -0.024962 21 1 0 -0.470156 3.012765 1.313421 22 1 0 2.119758 2.544737 0.417371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516926 0.7170162 0.5589289 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 423.4840335909 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002515 0.001166 0.005150 Ang= -0.67 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) = -0.141090215486 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9964 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 -0.045306835 -0.022886046 0.014996657 2 6 -0.069460659 -0.006442361 -0.001929539 3 6 0.062921143 0.026895095 -0.016924903 4 6 0.051737454 0.002386859 0.004106377 5 1 0.000160258 0.000143934 -0.000016934 6 1 0.000019834 0.000024765 0.000043277 7 6 0.000254380 -0.000076721 -0.000063258 8 6 0.000124483 -0.000261446 0.000344767 9 8 -0.000218324 0.000000873 0.000028370 10 8 0.000033183 0.000045624 -0.000307979 11 8 0.000060318 0.000034032 -0.000172272 12 8 -0.000243348 -0.000036906 -0.000100311 13 6 0.000074035 -0.000081996 -0.000046524 14 1 -0.000009611 0.000085741 0.000039042 15 1 -0.000042861 -0.000020619 -0.000037861 16 1 0.000004163 0.000059033 0.000004198 17 6 -0.000056426 -0.000084508 0.000013412 18 1 -0.000045454 0.000051528 0.000062422 19 1 -0.000032204 0.000094164 0.000029796 20 1 0.000054320 -0.000035007 0.000019364 21 1 -0.000193358 0.000010414 -0.000015512 22 1 0.000165508 0.000093550 -0.000072588 ------------------------------------------------------------------- Cartesian Forces: Max 0.069460659 RMS 0.015245618 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 0.064304538 RMS 0.009402929 Search for a local minimum. Step number 16 out of a maximum of 96 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 12 14 15 16 DE= -6.75D-05 DEPred=-7.78D-05 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 8.4853D-01 2.9275D-01 Trust test= 8.67D-01 RLast= 9.76D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00105 0.00426 0.00708 0.00780 0.00900 Eigenvalues --- 0.00987 0.01377 0.01959 0.02001 0.02833 Eigenvalues --- 0.03203 0.03967 0.05364 0.07181 0.08898 Eigenvalues --- 0.10266 0.10283 0.10915 0.10932 0.13810 Eigenvalues --- 0.15369 0.15979 0.15998 0.15999 0.16010 Eigenvalues --- 0.16017 0.16025 0.16097 0.20032 0.22106 Eigenvalues --- 0.24502 0.24848 0.25003 0.25036 0.25062 Eigenvalues --- 0.25348 0.31204 0.31625 0.32332 0.32989 Eigenvalues --- 0.34157 0.34174 0.34295 0.34297 0.34337 Eigenvalues --- 0.34340 0.37686 0.37736 0.37929 0.38090 Eigenvalues --- 0.41281 0.49864 0.51090 1.01068 1.02998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.45090814D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.67528 0.16729 0.15743 Iteration 1 RMS(Cart)= 0.04743052 RMS(Int)= 0.00048233 Iteration 2 RMS(Cart)= 0.00081807 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000927 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000300 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000333 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000368 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000402 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84235 -0.01480 -0.00073 0.00029 -0.00043 2.84192 R2 2.61666 -0.05496 0.00040 -0.00022 0.00023 2.61689 R3 2.02379 -0.00007 0.00019 -0.00015 0.00004 2.02384 R4 4.15739 -0.06430 0.00000 0.00000 0.00000 4.15739 R5 2.05189 0.00008 -0.00066 0.00058 -0.00008 2.05181 R6 2.78135 0.00017 0.00136 -0.00074 0.00062 2.78197 R7 2.84274 -0.01508 -0.00074 0.00029 -0.00043 2.84231 R8 2.05057 0.00004 0.00000 -0.00090 -0.00090 2.04968 R9 2.78503 0.00004 0.00053 -0.00102 -0.00049 2.78454 R10 2.02526 -0.00007 0.00010 -0.00012 -0.00002 2.02524 R11 2.28807 -0.00005 0.00028 -0.00017 0.00011 2.28817 R12 2.59866 0.00005 0.00044 -0.00053 -0.00009 2.59857 R13 2.28427 0.00025 -0.00009 0.00090 0.00081 2.28509 R14 2.61156 -0.00024 0.00047 -0.00126 -0.00079 2.61077 R15 2.74857 -0.00006 -0.00052 0.00071 0.00019 2.74875 R16 2.74494 -0.00001 -0.00032 0.00086 0.00055 2.74548 R17 2.07088 -0.00007 -0.00013 -0.00004 -0.00017 2.07070 R18 2.06707 -0.00001 -0.00004 0.00009 0.00005 2.06713 R19 2.06945 -0.00001 0.00006 -0.00006 0.00000 2.06945 R20 2.06969 -0.00003 0.00011 -0.00038 -0.00027 2.06943 R21 2.07112 -0.00008 -0.00013 -0.00016 -0.00029 2.07083 R22 2.06655 -0.00001 -0.00005 0.00018 0.00013 2.06668 A1 1.84402 0.00012 0.00000 0.00000 0.00000 1.84402 A2 2.15971 0.00013 0.00078 -0.00022 0.00057 2.16028 A3 2.27946 -0.00024 -0.00082 0.00021 -0.00059 2.27886 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.06923 0.00012 -0.00027 -0.00042 -0.00070 2.06853 A6 2.09121 -0.00032 0.00009 -0.00094 -0.00086 2.09036 A7 2.05869 0.00019 -0.00036 0.00403 0.00366 2.06235 A8 1.29549 0.00051 0.00000 0.00000 0.00000 1.29549 A9 2.07217 0.00004 -0.00097 0.00149 0.00053 2.07270 A10 2.11591 -0.00012 0.00081 -0.00340 -0.00259 2.11332 A11 2.03606 0.00005 -0.00079 0.00364 0.00286 2.03892 A12 1.84646 -0.00057 0.00000 0.00000 0.00000 1.84646 A13 2.28075 0.00009 -0.00088 -0.00017 -0.00107 2.27968 A14 2.15592 0.00048 0.00087 -0.00005 0.00079 2.15671 A15 2.22698 0.00010 0.00051 -0.00098 -0.00044 2.22654 A16 1.92246 -0.00006 0.00001 0.00126 0.00129 1.92375 A17 2.13367 -0.00004 -0.00063 -0.00021 -0.00081 2.13286 A18 2.28028 -0.00018 0.00082 -0.00357 -0.00274 2.27754 A19 1.87736 0.00015 -0.00039 0.00298 0.00260 1.87996 A20 2.12553 0.00003 -0.00050 0.00063 0.00014 2.12567 A21 2.03207 -0.00012 0.00034 -0.00111 -0.00076 2.03131 A22 2.03477 -0.00008 0.00059 -0.00100 -0.00041 2.03437 A23 1.91782 -0.00010 0.00001 -0.00062 -0.00061 1.91721 A24 1.90537 0.00003 -0.00027 0.00076 0.00049 1.90585 A25 1.79004 -0.00005 0.00015 -0.00077 -0.00062 1.78942 A26 1.93538 0.00001 0.00016 -0.00041 -0.00024 1.93514 A27 1.95154 0.00006 -0.00019 0.00112 0.00093 1.95246 A28 1.95799 0.00004 0.00013 -0.00011 0.00002 1.95800 A29 1.78713 -0.00007 0.00014 -0.00101 -0.00087 1.78626 A30 1.91704 -0.00011 0.00022 -0.00096 -0.00073 1.91631 A31 1.90597 0.00006 -0.00039 0.00105 0.00066 1.90663 A32 1.95055 0.00008 -0.00007 0.00115 0.00108 1.95164 A33 1.95979 0.00003 0.00010 -0.00020 -0.00010 1.95969 A34 1.93726 0.00001 0.00001 -0.00012 -0.00011 1.93715 D1 -1.71606 -0.00008 -0.00410 -0.01897 -0.02307 -1.73913 D2 1.80981 -0.00008 -0.00246 -0.02750 -0.02995 1.77986 D3 1.42755 -0.00018 -0.00453 -0.01288 -0.01742 1.41014 D4 -1.32976 -0.00018 -0.00288 -0.02142 -0.02430 -1.35406 D5 -0.00444 -0.00034 -0.00001 0.00000 0.00001 -0.00443 D6 -3.13553 -0.00019 -0.00728 0.02412 0.01684 -3.11869 D7 3.13494 -0.00023 0.00049 -0.00667 -0.00617 3.12877 D8 0.00386 -0.00008 -0.00678 0.01745 0.01066 0.01451 D9 -0.28475 0.00011 0.00527 0.07951 0.08478 -0.19998 D10 2.86236 0.00004 0.00237 0.07168 0.07406 2.93642 D11 -3.04435 0.00012 0.00688 0.07199 0.07886 -2.96550 D12 0.10276 0.00005 0.00398 0.06415 0.06814 0.17091 D13 1.72264 0.00003 -0.00113 -0.02456 -0.02567 1.69696 D14 -1.42851 -0.00011 0.00550 -0.04650 -0.04102 -1.46953 D15 -1.79342 -0.00006 -0.00413 -0.01848 -0.02260 -1.81602 D16 1.33861 -0.00020 0.00250 -0.04043 -0.03795 1.30067 D17 2.71573 0.00019 0.01232 0.02753 0.03984 2.75557 D18 -0.43864 -0.00004 0.00962 0.03383 0.04346 -0.39518 D19 -0.79296 0.00010 0.00933 0.03308 0.04241 -0.75055 D20 2.33585 -0.00014 0.00664 0.03938 0.04602 2.38188 D21 3.09173 0.00014 0.00221 -0.00040 0.00182 3.09355 D22 -0.06183 -0.00008 -0.00027 0.00549 0.00521 -0.05662 D23 3.08636 -0.00001 0.00208 0.00278 0.00488 3.09124 D24 -0.05030 -0.00006 -0.00048 -0.00419 -0.00469 -0.05500 D25 -2.99820 -0.00008 0.00338 -0.01782 -0.01444 -3.01264 D26 -0.92358 -0.00007 0.00347 -0.01746 -0.01399 -0.93757 D27 1.20468 -0.00010 0.00338 -0.01754 -0.01416 1.19052 D28 -0.92326 -0.00006 0.00244 -0.01597 -0.01353 -0.93679 D29 1.20278 -0.00009 0.00247 -0.01638 -0.01391 1.18887 D30 -3.00093 -0.00006 0.00258 -0.01657 -0.01399 -3.01492 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.158953 0.001800 NO RMS Displacement 0.047587 0.001200 NO Predicted change in Energy=-3.309037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035982 2.343803 -0.399940 2 6 0 0.815640 1.444497 0.519321 3 6 0 -1.291826 0.863187 0.765602 4 6 0 -1.290823 1.980237 -0.241604 5 1 0 1.130240 1.834832 1.482423 6 1 0 -1.500396 1.097044 1.803993 7 6 0 -1.481695 -0.537210 0.348367 8 6 0 1.539516 0.286901 -0.031326 9 8 0 -1.151208 -1.536992 0.946172 10 8 0 1.492605 -0.219077 -1.128589 11 8 0 -2.125653 -0.588371 -0.865559 12 8 0 2.370914 -0.199019 0.959315 13 6 0 3.134577 -1.392712 0.638873 14 1 0 2.460851 -2.182203 0.287437 15 1 0 3.880308 -1.148802 -0.123333 16 1 0 3.593577 -1.646237 1.600279 17 6 0 -2.327322 -1.911543 -1.435068 18 1 0 -2.720322 -1.680472 -2.430752 19 1 0 -1.370224 -2.442589 -1.488091 20 1 0 -3.047184 -2.461682 -0.822534 21 1 0 0.484415 3.087151 -1.027090 22 1 0 -2.177017 2.349513 -0.717908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503881 0.000000 3 C 2.305166 2.199998 0.000000 4 C 1.384797 2.302871 1.504083 0.000000 5 H 2.236010 1.085771 2.706351 2.975728 0.000000 6 H 2.961788 2.671166 1.084641 2.237950 2.750997 7 C 3.341189 3.038772 1.473515 2.592689 3.706058 8 C 2.574361 1.472154 2.997282 3.304909 2.203413 9 O 4.275747 3.597218 2.411066 3.714998 4.106309 10 O 3.036616 2.437493 3.537275 3.656665 3.341741 11 O 3.672480 3.834273 2.337300 2.772004 4.688899 12 O 3.710179 2.305129 3.818570 4.427154 2.439153 13 C 4.964068 3.666267 4.969727 5.633489 3.891784 14 H 5.180464 3.989166 4.856504 5.628575 4.397168 15 H 5.201312 4.065759 5.620434 6.045286 4.363874 16 H 5.707695 4.293954 5.555273 6.356195 4.266118 17 C 4.976411 4.996084 3.689760 4.200552 5.873824 18 H 5.283578 5.565195 4.327525 4.498514 6.518982 19 H 5.105980 4.890516 4.001678 4.595805 5.776902 20 H 5.725136 5.655106 4.081447 4.811749 6.420571 21 H 1.070969 2.280221 3.363747 2.234663 2.878028 22 H 2.235732 3.362407 2.278931 1.071713 4.005533 6 7 8 9 10 6 H 0.000000 7 C 2.188603 0.000000 8 C 3.642223 3.154527 0.000000 9 O 2.792120 1.210850 3.394420 0.000000 10 O 4.392069 3.336026 1.209215 3.609887 0.000000 11 O 3.218397 1.375106 3.859470 2.265346 3.646554 12 O 4.168969 3.915383 1.381561 3.767717 2.265210 13 C 5.388818 4.703854 2.411325 4.299210 2.682800 14 H 5.361425 4.272398 2.654608 3.727895 2.607009 15 H 6.140878 5.417345 2.747548 5.158555 2.752463 16 H 5.789270 5.343744 3.258577 4.790905 3.727947 17 C 4.497435 2.405103 4.664342 2.682133 4.189297 18 H 5.209211 3.250346 5.270106 3.726435 4.645434 19 H 4.835676 2.648674 4.247219 2.606474 3.642669 20 H 4.685694 2.743239 5.405417 2.752834 5.072734 21 H 3.989365 4.346661 3.153757 5.286939 3.458019 22 H 2.895942 3.154930 4.305621 4.350444 4.498048 11 12 13 14 15 11 O 0.000000 12 O 4.868355 0.000000 13 C 5.529946 1.452847 0.000000 14 H 4.990563 2.095835 1.095770 0.000000 15 H 6.077545 2.086261 1.093876 1.803194 0.000000 16 H 6.317359 2.000044 1.095105 1.814905 1.816726 17 C 1.454578 5.544297 5.865387 5.095771 6.390391 18 H 1.999036 6.293484 6.617042 5.872379 7.012501 19 H 2.096745 5.001952 5.091116 4.230537 5.577145 20 H 2.088149 6.135993 6.441473 5.625708 7.085385 21 H 4.510876 4.278271 5.465159 5.779305 5.503832 22 H 2.942040 5.476474 6.637630 6.561782 7.020179 16 17 18 19 20 16 H 0.000000 17 C 6.658886 0.000000 18 H 7.491041 1.095093 0.000000 19 H 5.900129 1.095835 1.814440 0.000000 20 H 7.115804 1.093642 1.817551 1.804307 0.000000 21 H 6.242989 5.749717 5.913614 5.850660 6.580546 22 H 7.391871 4.323599 4.412459 4.920196 4.890372 21 22 21 H 0.000000 22 H 2.779015 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 -0.101016 2.369170 0.537446 2 6 0 -1.000230 1.460135 -0.254216 3 6 0 1.038954 1.050872 -0.971311 4 6 0 1.181951 2.114072 0.082930 5 1 0 -1.536261 1.872514 -1.103635 6 1 0 1.006897 1.350225 -2.013332 7 6 0 1.400737 -0.350136 -0.692860 8 6 0 -1.516343 0.226066 0.360551 9 8 0 1.014168 -1.341377 -1.270928 10 8 0 -1.205558 -0.328087 1.389400 11 8 0 2.289956 -0.412338 0.354202 12 8 0 -2.507143 -0.271616 -0.463669 13 6 0 -3.108726 -1.533345 -0.067557 14 1 0 -2.327472 -2.286474 0.084592 15 1 0 -3.689183 -1.383512 0.847421 16 1 0 -3.744770 -1.773133 -0.926163 17 6 0 2.690770 -1.743001 0.783711 18 1 0 3.271155 -1.532193 1.688112 19 1 0 1.802103 -2.346118 1.001375 20 1 0 3.297051 -2.207100 0.000712 21 1 0 -0.451646 3.045294 1.290367 22 1 0 2.124165 2.524851 0.386344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317844 0.7308269 0.5666314 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 424.0018122251 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005651 0.000823 -0.002020 Ang= 0.69 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) = -0.141093587936 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9964 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 -0.044822264 -0.023634290 0.015250948 2 6 -0.068999620 -0.008771357 -0.001724666 3 6 0.061953996 0.028863402 -0.017008231 4 6 0.051943476 0.002892574 0.002810429 5 1 0.000080900 -0.000226403 -0.000034428 6 1 -0.000362887 -0.000104560 0.000253333 7 6 0.000434185 0.000064163 0.000163907 8 6 0.000808766 0.000668112 -0.000338790 9 8 -0.000131129 -0.000147339 0.000041987 10 8 -0.000192464 -0.000208078 0.000229058 11 8 -0.000065654 -0.000049854 -0.000135229 12 8 -0.000345264 -0.000036734 -0.000011104 13 6 0.000004498 0.000021618 -0.000069407 14 1 -0.000010297 0.000064657 0.000114518 15 1 -0.000031600 -0.000007329 -0.000048490 16 1 -0.000034517 0.000013393 0.000014002 17 6 -0.000098307 0.000022132 0.000095828 18 1 -0.000041144 0.000003828 -0.000054079 19 1 -0.000040572 0.000084185 -0.000021931 20 1 0.000055191 -0.000049003 0.000011632 21 1 -0.000187286 0.000346054 0.000384898 22 1 0.000081991 0.000190831 0.000075815 ------------------------------------------------------------------- Cartesian Forces: Max 0.068999620 RMS 0.015234812 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 0.063947426 RMS 0.009367815 Search for a local minimum. Step number 17 out of a maximum of 96 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 12 14 15 16 17 DE= -3.37D-06 DEPred=-3.31D-05 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00179 0.00284 0.00749 0.00761 0.00851 Eigenvalues --- 0.00987 0.01611 0.01963 0.02006 0.02859 Eigenvalues --- 0.03174 0.04718 0.05404 0.07358 0.08926 Eigenvalues --- 0.10271 0.10284 0.10932 0.10954 0.14367 Eigenvalues --- 0.15375 0.15939 0.15995 0.15999 0.16013 Eigenvalues --- 0.16015 0.16029 0.16193 0.20073 0.21997 Eigenvalues --- 0.24724 0.24881 0.25018 0.25050 0.25104 Eigenvalues --- 0.25312 0.31026 0.31681 0.32409 0.33029 Eigenvalues --- 0.34158 0.34180 0.34297 0.34322 0.34337 Eigenvalues --- 0.34344 0.37693 0.37750 0.37930 0.38094 Eigenvalues --- 0.41114 0.49970 0.50614 1.00984 1.03057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.45834946D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54520 0.49737 -0.00073 -0.04183 Iteration 1 RMS(Cart)= 0.02369865 RMS(Int)= 0.00019868 Iteration 2 RMS(Cart)= 0.00023804 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000552 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000376 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000417 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000457 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000495 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84192 -0.01457 0.00048 -0.00007 0.00043 2.84235 R2 2.61689 -0.05493 -0.00026 -0.00002 -0.00023 2.61666 R3 2.02384 -0.00006 -0.00003 -0.00018 -0.00020 2.02363 R4 4.15739 -0.06395 0.00000 0.00000 0.00000 4.15739 R5 2.05181 -0.00009 0.00013 0.00003 0.00016 2.05197 R6 2.78197 -0.00027 -0.00063 -0.00033 -0.00095 2.78102 R7 2.84231 -0.01496 0.00049 -0.00007 0.00042 2.84273 R8 2.04968 0.00029 0.00031 0.00015 0.00046 2.05013 R9 2.78454 0.00002 0.00021 -0.00019 0.00002 2.78456 R10 2.02524 -0.00004 0.00002 -0.00007 -0.00004 2.02520 R11 2.28817 0.00011 -0.00009 0.00001 -0.00008 2.28809 R12 2.59857 0.00018 -0.00008 -0.00008 -0.00016 2.59841 R13 2.28509 -0.00011 -0.00036 0.00042 0.00007 2.28515 R14 2.61077 -0.00027 0.00024 -0.00069 -0.00044 2.61033 R15 2.74875 -0.00005 0.00004 0.00005 0.00009 2.74885 R16 2.74548 -0.00012 -0.00019 0.00006 -0.00013 2.74536 R17 2.07070 -0.00008 0.00012 -0.00016 -0.00003 2.07067 R18 2.06713 0.00001 -0.00002 0.00001 -0.00001 2.06712 R19 2.06945 -0.00001 -0.00003 -0.00007 -0.00009 2.06936 R20 2.06943 0.00006 0.00009 -0.00009 0.00001 2.06943 R21 2.07083 -0.00008 0.00019 -0.00023 -0.00004 2.07079 R22 2.06668 -0.00001 -0.00005 0.00002 -0.00003 2.06665 A1 1.84402 0.00018 0.00000 0.00000 0.00000 1.84402 A2 2.16028 0.00003 -0.00054 0.00170 0.00114 2.16142 A3 2.27886 -0.00021 0.00056 -0.00165 -0.00111 2.27775 A4 1.29721 -0.00014 0.00000 0.00000 0.00000 1.29721 A5 2.06853 0.00020 0.00025 0.00063 0.00088 2.06941 A6 2.09036 0.00004 0.00047 -0.00035 0.00013 2.09048 A7 2.06235 -0.00027 -0.00163 0.00151 -0.00011 2.06223 A8 1.29549 0.00051 0.00000 0.00000 0.00000 1.29549 A9 2.07270 0.00015 -0.00008 0.00030 0.00021 2.07291 A10 2.11332 0.00002 0.00086 -0.00205 -0.00119 2.11212 A11 2.03892 -0.00022 -0.00109 0.00017 -0.00092 2.03800 A12 1.84646 -0.00055 0.00000 0.00000 0.00000 1.84646 A13 2.27968 0.00014 0.00078 -0.00171 -0.00092 2.27876 A14 2.15671 0.00042 -0.00065 0.00164 0.00100 2.15771 A15 2.22654 0.00020 0.00002 0.00043 0.00044 2.22698 A16 1.92375 -0.00017 -0.00053 -0.00035 -0.00089 1.92286 A17 2.13286 -0.00003 0.00052 -0.00012 0.00039 2.13325 A18 2.27754 0.00025 0.00095 -0.00039 0.00056 2.27810 A19 1.87996 -0.00032 -0.00098 0.00028 -0.00070 1.87926 A20 2.12567 0.00008 0.00004 0.00012 0.00015 2.12582 A21 2.03131 0.00010 0.00026 -0.00046 -0.00020 2.03111 A22 2.03437 -0.00005 0.00002 -0.00055 -0.00053 2.03383 A23 1.91721 -0.00011 0.00024 -0.00087 -0.00063 1.91658 A24 1.90585 0.00004 -0.00015 0.00044 0.00029 1.90614 A25 1.78942 -0.00004 0.00025 -0.00044 -0.00018 1.78924 A26 1.93514 0.00005 0.00008 0.00011 0.00019 1.93533 A27 1.95246 -0.00002 -0.00035 0.00026 -0.00008 1.95238 A28 1.95800 0.00006 -0.00005 0.00042 0.00037 1.95837 A29 1.78626 0.00002 0.00041 -0.00050 -0.00008 1.78617 A30 1.91631 -0.00009 0.00024 -0.00089 -0.00064 1.91566 A31 1.90663 0.00007 -0.00023 0.00067 0.00044 1.90707 A32 1.95164 -0.00001 -0.00047 0.00040 -0.00007 1.95156 A33 1.95969 0.00001 0.00001 0.00025 0.00026 1.95995 A34 1.93715 -0.00001 0.00007 0.00001 0.00008 1.93723 D1 -1.73913 0.00004 0.01034 -0.00142 0.00893 -1.73020 D2 1.77986 0.00018 0.01332 -0.00700 0.00632 1.78618 D3 1.41014 0.00000 0.00717 -0.00754 -0.00037 1.40977 D4 -1.35406 0.00014 0.01014 -0.01311 -0.00297 -1.35704 D5 -0.00443 0.00073 -0.00001 0.00000 -0.00001 -0.00444 D6 -3.11869 0.00014 -0.00671 0.00306 -0.00364 -3.12232 D7 3.12877 0.00077 0.00346 0.00671 0.01016 3.13893 D8 0.01451 0.00018 -0.00325 0.00978 0.00653 0.02104 D9 -0.19998 -0.00028 -0.03986 0.00950 -0.03037 -0.23034 D10 2.93642 0.00018 -0.03367 0.01135 -0.02233 2.91410 D11 -2.96550 -0.00024 -0.03731 0.00413 -0.03317 -2.99867 D12 0.17091 0.00022 -0.03111 0.00598 -0.02513 0.14577 D13 1.69696 -0.00013 0.01102 -0.00072 0.01030 1.70726 D14 -1.46953 0.00041 0.01714 -0.00357 0.01357 -1.45596 D15 -1.81602 -0.00030 0.00983 -0.00549 0.00433 -1.81169 D16 1.30067 0.00023 0.01594 -0.00835 0.00761 1.30828 D17 2.75557 0.00012 -0.02090 -0.00385 -0.02475 2.73082 D18 -0.39518 -0.00018 -0.02128 -0.00903 -0.03031 -0.42550 D19 -0.75055 0.00002 -0.02188 -0.00850 -0.03037 -0.78093 D20 2.38188 -0.00028 -0.02226 -0.01368 -0.03594 2.34594 D21 3.09355 0.00016 -0.00196 0.00324 0.00127 3.09482 D22 -0.05662 -0.00012 -0.00232 -0.00161 -0.00394 -0.06056 D23 3.09124 -0.00034 -0.00281 -0.00550 -0.00831 3.08293 D24 -0.05500 0.00007 0.00272 -0.00384 -0.00112 -0.05611 D25 -3.01264 -0.00005 0.00584 -0.01304 -0.00719 -3.01984 D26 -0.93757 -0.00009 0.00563 -0.01324 -0.00761 -0.94518 D27 1.19052 -0.00011 0.00572 -0.01336 -0.00764 1.18288 D28 -0.93679 -0.00012 0.00562 -0.01112 -0.00550 -0.94229 D29 1.18887 -0.00010 0.00578 -0.01125 -0.00547 1.18340 D30 -3.01492 -0.00002 0.00578 -0.01080 -0.00502 -3.01994 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.100432 0.001800 NO RMS Displacement 0.023665 0.001200 NO Predicted change in Energy=-2.118995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043671 2.338494 -0.399130 2 6 0 0.815958 1.435953 0.523545 3 6 0 -1.294409 0.860197 0.757752 4 6 0 -1.284855 1.978458 -0.248399 5 1 0 1.119532 1.820858 1.492449 6 1 0 -1.517535 1.091938 1.793843 7 6 0 -1.480580 -0.539282 0.335760 8 6 0 1.546000 0.281884 -0.025014 9 8 0 -1.134504 -1.540125 0.922788 10 8 0 1.490018 -0.237014 -1.115838 11 8 0 -2.148304 -0.587545 -0.865280 12 8 0 2.389616 -0.188587 0.962423 13 6 0 3.153995 -1.383312 0.647898 14 1 0 2.478233 -2.180632 0.318810 15 1 0 3.886764 -1.147628 -0.129317 16 1 0 3.628532 -1.620474 1.605874 17 6 0 -2.351887 -1.908745 -1.438797 18 1 0 -2.773468 -1.674659 -2.422010 19 1 0 -1.390947 -2.428965 -1.521102 20 1 0 -3.049323 -2.470910 -0.811449 21 1 0 0.495615 3.087036 -1.017331 22 1 0 -2.167164 2.353317 -0.727490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504107 0.000000 3 C 2.305253 2.199998 0.000000 4 C 1.384675 2.302959 1.504306 0.000000 5 H 2.236849 1.085856 2.699955 2.972619 0.000000 6 H 2.966546 2.679028 1.084885 2.238484 2.752505 7 C 3.338412 3.034946 1.473526 2.592019 3.697130 8 C 2.574218 1.471650 3.002514 3.307869 2.202955 9 O 4.263713 3.580605 2.411297 3.711429 4.086734 10 O 3.039545 2.437366 3.530898 3.655227 3.342942 11 O 3.685614 3.848405 2.336520 2.776770 4.694469 12 O 3.707212 2.303941 3.835867 4.434400 2.435551 13 C 4.962079 3.664716 4.983342 5.639879 3.888318 14 H 5.183149 3.985569 4.865402 5.637427 4.385821 15 H 5.195691 4.065829 5.626970 6.044189 4.370309 16 H 5.704795 4.292290 5.577489 6.366475 4.260365 17 C 4.985844 5.007298 3.689190 4.203088 5.878171 18 H 5.304122 5.588933 4.327123 4.503978 6.534300 19 H 5.103490 4.897815 4.002634 4.588725 5.783164 20 H 5.732973 5.655633 4.079018 4.819466 6.411441 21 H 1.070861 2.281008 3.363617 2.233893 2.879492 22 H 2.235136 3.362390 2.279705 1.071690 4.001751 6 7 8 9 10 6 H 0.000000 7 C 2.188207 0.000000 8 C 3.653721 3.156684 0.000000 9 O 2.798786 1.210808 3.376854 0.000000 10 O 4.390642 3.320083 1.209250 3.569623 0.000000 11 O 3.207720 1.375021 3.887136 2.265477 3.663746 12 O 4.194858 3.936256 1.381327 3.774606 2.265125 13 C 5.409552 4.721133 2.410672 4.300161 2.682086 14 H 5.371369 4.285617 2.655421 3.718456 2.610064 15 H 6.157974 5.421693 2.744733 5.145300 2.747149 16 H 5.820182 5.374493 3.258174 4.812439 3.727589 17 C 4.488898 2.404924 4.689473 2.682347 4.202287 18 H 5.196618 3.250529 5.313328 3.727194 4.685106 19 H 4.837524 2.650824 4.267626 2.613120 3.642642 20 H 4.672023 2.740115 5.414180 2.745992 5.068389 21 H 3.991979 4.345847 3.155452 5.275601 3.471001 22 H 2.893133 3.157377 4.309512 4.353010 4.498401 11 12 13 14 15 11 O 0.000000 12 O 4.908399 0.000000 13 C 5.571116 1.452781 0.000000 14 H 5.034366 2.095313 1.095752 0.000000 15 H 6.105520 2.086410 1.093873 1.803295 0.000000 16 H 6.367525 1.999810 1.095056 1.814799 1.816908 17 C 1.454627 5.586292 5.911439 5.147151 6.419875 18 H 1.999014 6.349822 6.681619 5.945458 7.063490 19 H 2.096311 5.047756 5.143388 4.291561 5.606524 20 H 2.088492 6.159357 6.464807 5.649392 7.094060 21 H 4.529456 4.270406 5.461134 5.784840 5.497348 22 H 2.944148 5.484645 6.645964 6.575041 7.018865 16 17 18 19 20 16 H 0.000000 17 C 6.717033 0.000000 18 H 7.563887 1.095096 0.000000 19 H 5.968819 1.095814 1.814381 0.000000 20 H 7.152653 1.093624 1.817696 1.804323 0.000000 21 H 6.233540 5.765738 5.944221 5.851424 6.595433 22 H 7.404437 4.324957 4.411756 4.909435 4.904939 21 22 21 H 0.000000 22 H 2.777183 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 -0.109166 2.364042 0.540493 2 6 0 -1.003025 1.452223 -0.254455 3 6 0 1.039360 1.052550 -0.967841 4 6 0 1.175696 2.115009 0.088346 5 1 0 -1.532896 1.860717 -1.109705 6 1 0 1.017943 1.352302 -2.010273 7 6 0 1.401798 -0.347882 -0.687291 8 6 0 -1.521614 0.219529 0.359781 9 8 0 1.002030 -1.341685 -1.251733 10 8 0 -1.198007 -0.347495 1.377645 11 8 0 2.314997 -0.404825 0.339114 12 8 0 -2.526705 -0.264268 -0.454956 13 6 0 -3.126716 -1.528367 -0.064301 14 1 0 -2.346034 -2.286953 0.061221 15 1 0 -3.687780 -1.388808 0.864294 16 1 0 -3.780843 -1.752990 -0.913307 17 6 0 2.722121 -1.733556 0.768838 18 1 0 3.330308 -1.517322 1.653477 19 1 0 1.837113 -2.329445 1.018809 20 1 0 3.302116 -2.208436 -0.027471 21 1 0 -0.463934 3.043811 1.288020 22 1 0 2.114760 2.532013 0.392952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417743 0.7254933 0.5628957 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 423.8274792198 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000795 -0.001499 -0.000871 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) = -0.141118246974 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9964 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 -0.044901222 -0.023216590 0.015506895 2 6 -0.069404766 -0.008086291 -0.001960294 3 6 0.062040880 0.028699220 -0.017011263 4 6 0.051906217 0.002858843 0.003326684 5 1 0.000209754 -0.000050377 -0.000162643 6 1 -0.000073242 -0.000050040 0.000119208 7 6 0.000196922 -0.000163846 0.000426754 8 6 0.000276381 0.000035604 -0.000324996 9 8 -0.000081098 -0.000108200 -0.000035075 10 8 0.000019029 0.000038093 0.000119760 11 8 0.000024980 -0.000092365 -0.000280635 12 8 -0.000156356 -0.000093703 0.000054790 13 6 0.000111245 0.000019516 -0.000026926 14 1 -0.000020879 0.000039303 0.000079126 15 1 -0.000014551 -0.000039985 -0.000044234 16 1 0.000009231 -0.000002302 0.000008344 17 6 -0.000094041 0.000057735 0.000041701 18 1 -0.000057596 -0.000013961 -0.000031674 19 1 -0.000021022 0.000059760 -0.000007764 20 1 0.000048231 -0.000057809 0.000007926 21 1 -0.000031266 0.000066467 0.000092095 22 1 0.000013171 0.000100928 0.000102222 ------------------------------------------------------------------- Cartesian Forces: Max 0.069404766 RMS 0.015254515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064068246 RMS 0.009373415 Search for a local minimum. Step number 18 out of a maximum of 96 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 12 14 15 16 17 18 DE= -2.47D-05 DEPred=-2.12D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 8.4853D-01 2.6676D-01 Trust test= 1.16D+00 RLast= 8.89D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00189 0.00200 0.00731 0.00776 0.00949 Eigenvalues --- 0.00987 0.01555 0.01930 0.02007 0.03071 Eigenvalues --- 0.03382 0.04526 0.05423 0.07437 0.08964 Eigenvalues --- 0.10275 0.10289 0.10907 0.10936 0.13953 Eigenvalues --- 0.15365 0.15829 0.15996 0.15999 0.16009 Eigenvalues --- 0.16015 0.16062 0.16076 0.20274 0.22147 Eigenvalues --- 0.24605 0.24876 0.24981 0.25066 0.25094 Eigenvalues --- 0.25462 0.31219 0.31730 0.32442 0.33368 Eigenvalues --- 0.34172 0.34175 0.34297 0.34310 0.34340 Eigenvalues --- 0.34342 0.37679 0.37745 0.37930 0.38124 Eigenvalues --- 0.41965 0.49730 0.52382 1.01190 1.03145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.41334450D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21948 -0.19090 0.00710 -0.00829 -0.02738 Iteration 1 RMS(Cart)= 0.02005456 RMS(Int)= 0.00032402 Iteration 2 RMS(Cart)= 0.00035545 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000741 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000321 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000361 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000403 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000443 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000481 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84235 -0.01475 0.00025 -0.00007 0.00020 2.84255 R2 2.61666 -0.05480 -0.00014 -0.00002 -0.00011 2.61655 R3 2.02363 -0.00002 -0.00006 -0.00023 -0.00029 2.02335 R4 4.15739 -0.06407 0.00000 0.00000 0.00000 4.15739 R5 2.05197 -0.00010 0.00011 -0.00014 -0.00003 2.05194 R6 2.78102 0.00016 -0.00042 -0.00004 -0.00046 2.78055 R7 2.84273 -0.01510 0.00025 -0.00007 0.00019 2.84292 R8 2.05013 0.00012 0.00003 0.00041 0.00044 2.05057 R9 2.78456 0.00027 -0.00004 0.00055 0.00051 2.78507 R10 2.02520 -0.00002 -0.00001 -0.00013 -0.00014 2.02506 R11 2.28809 0.00005 -0.00005 -0.00005 -0.00009 2.28800 R12 2.59841 0.00029 -0.00012 0.00032 0.00020 2.59862 R13 2.28515 -0.00013 0.00005 0.00024 0.00029 2.28544 R14 2.61033 0.00003 -0.00020 -0.00055 -0.00075 2.60958 R15 2.74885 -0.00003 0.00011 0.00016 0.00027 2.74911 R16 2.74536 0.00003 0.00003 0.00032 0.00035 2.74570 R17 2.07067 -0.00004 0.00001 -0.00017 -0.00015 2.07052 R18 2.06712 0.00001 0.00001 0.00007 0.00007 2.06719 R19 2.06936 0.00001 -0.00004 -0.00004 -0.00007 2.06928 R20 2.06943 0.00005 -0.00003 0.00002 0.00000 2.06943 R21 2.07079 -0.00005 0.00002 -0.00027 -0.00025 2.07053 R22 2.06665 0.00000 0.00000 0.00006 0.00007 2.06671 A1 1.84402 0.00017 0.00000 0.00000 0.00000 1.84401 A2 2.16142 -0.00007 0.00010 0.00073 0.00080 2.16222 A3 2.27775 -0.00010 -0.00009 -0.00074 -0.00085 2.27690 A4 1.29721 -0.00011 0.00000 0.00000 0.00000 1.29721 A5 2.06941 0.00014 0.00015 -0.00077 -0.00064 2.06878 A6 2.09048 -0.00005 0.00004 -0.00148 -0.00146 2.08902 A7 2.06223 -0.00015 0.00011 -0.00175 -0.00165 2.06058 A8 1.29549 0.00054 0.00000 0.00000 0.00000 1.29549 A9 2.07291 -0.00003 0.00018 0.00195 0.00212 2.07503 A10 2.11212 0.00023 -0.00053 0.00014 -0.00040 2.11173 A11 2.03800 -0.00020 0.00002 0.00096 0.00096 2.03896 A12 1.84646 -0.00060 0.00000 0.00000 0.00000 1.84646 A13 2.27876 0.00028 -0.00005 -0.00079 -0.00085 2.27792 A14 2.15771 0.00033 0.00006 0.00073 0.00078 2.15849 A15 2.22698 0.00018 -0.00003 0.00084 0.00080 2.22778 A16 1.92286 -0.00009 -0.00013 -0.00056 -0.00070 1.92216 A17 2.13325 -0.00009 0.00017 -0.00031 -0.00015 2.13310 A18 2.27810 0.00007 -0.00014 -0.00043 -0.00058 2.27752 A19 1.87926 -0.00010 0.00004 0.00010 0.00013 1.87940 A20 2.12582 0.00002 0.00011 0.00033 0.00043 2.12625 A21 2.03111 0.00011 -0.00012 0.00000 -0.00012 2.03099 A22 2.03383 0.00010 -0.00024 -0.00011 -0.00034 2.03349 A23 1.91658 -0.00010 -0.00017 -0.00141 -0.00158 1.91500 A24 1.90614 0.00008 0.00012 0.00111 0.00124 1.90738 A25 1.78924 0.00001 -0.00008 -0.00034 -0.00042 1.78882 A26 1.93533 0.00001 0.00001 0.00010 0.00012 1.93545 A27 1.95238 -0.00002 0.00005 0.00003 0.00008 1.95246 A28 1.95837 0.00002 0.00005 0.00045 0.00050 1.95888 A29 1.78617 0.00005 -0.00004 -0.00012 -0.00016 1.78601 A30 1.91566 -0.00008 -0.00022 -0.00132 -0.00153 1.91413 A31 1.90707 0.00007 0.00016 0.00119 0.00136 1.90843 A32 1.95156 0.00000 0.00003 0.00036 0.00039 1.95195 A33 1.95995 -0.00001 0.00003 0.00012 0.00016 1.96011 A34 1.93723 -0.00002 0.00002 -0.00024 -0.00022 1.93701 D1 -1.73020 -0.00016 0.00142 -0.01146 -0.01003 -1.74023 D2 1.78618 0.00005 0.00050 0.00069 0.00120 1.78738 D3 1.40977 -0.00004 -0.00072 -0.01786 -0.01858 1.39118 D4 -1.35704 0.00016 -0.00164 -0.00571 -0.00736 -1.36439 D5 -0.00444 0.00044 0.00000 0.00000 0.00000 -0.00444 D6 -3.12232 0.00009 0.00048 0.00254 0.00303 -3.11930 D7 3.13893 0.00032 0.00234 0.00699 0.00933 -3.13492 D8 0.02104 -0.00003 0.00282 0.00954 0.01236 0.03340 D9 -0.23034 -0.00009 -0.00512 0.00683 0.00172 -0.22862 D10 2.91410 -0.00003 -0.00289 0.00715 0.00426 2.91836 D11 -2.99867 0.00006 -0.00604 0.01872 0.01268 -2.98599 D12 0.14577 0.00012 -0.00382 0.01904 0.01522 0.16100 D13 1.70726 -0.00016 0.00127 -0.00795 -0.00668 1.70058 D14 -1.45596 0.00016 0.00082 -0.01029 -0.00947 -1.46543 D15 -1.81169 -0.00020 0.00029 0.00144 0.00173 -1.80996 D16 1.30828 0.00012 -0.00016 -0.00090 -0.00106 1.30722 D17 2.73082 0.00004 -0.00620 -0.01268 -0.01889 2.71193 D18 -0.42550 -0.00007 -0.00659 -0.01593 -0.02253 -0.44802 D19 -0.78093 0.00003 -0.00713 -0.00326 -0.01039 -0.79132 D20 2.34594 -0.00007 -0.00752 -0.00651 -0.01403 2.33191 D21 3.09482 0.00006 -0.00031 0.00256 0.00224 3.09707 D22 -0.06056 -0.00003 -0.00068 -0.00047 -0.00115 -0.06171 D23 3.08293 -0.00008 -0.00206 -0.00619 -0.00826 3.07467 D24 -0.05611 -0.00003 -0.00008 -0.00590 -0.00598 -0.06209 D25 -3.01984 -0.00007 -0.00250 -0.02105 -0.02354 -3.04338 D26 -0.94518 -0.00008 -0.00258 -0.02129 -0.02387 -0.96905 D27 1.18288 -0.00011 -0.00259 -0.02166 -0.02425 1.15863 D28 -0.94229 -0.00010 -0.00196 -0.01878 -0.02074 -0.96303 D29 1.18340 -0.00010 -0.00198 -0.01883 -0.02081 1.16259 D30 -3.01994 -0.00004 -0.00190 -0.01799 -0.01989 -3.03983 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.094156 0.001800 NO RMS Displacement 0.020061 0.001200 NO Predicted change in Energy=-9.845801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046514 2.340530 -0.397597 2 6 0 0.817041 1.438260 0.526983 3 6 0 -1.293000 0.857540 0.751675 4 6 0 -1.281771 1.977378 -0.252857 5 1 0 1.123696 1.826110 1.493722 6 1 0 -1.514514 1.086037 1.789073 7 6 0 -1.472268 -0.542018 0.326021 8 6 0 1.552322 0.288197 -0.022333 9 8 0 -1.110547 -1.542712 0.903692 10 8 0 1.502767 -0.225906 -1.115906 11 8 0 -2.158703 -0.590397 -0.864544 12 8 0 2.389065 -0.186628 0.968311 13 6 0 3.148979 -1.385026 0.656099 14 1 0 2.467437 -2.184175 0.344083 15 1 0 3.872196 -1.158906 -0.132870 16 1 0 3.634780 -1.612830 1.610649 17 6 0 -2.361465 -1.910937 -1.440229 18 1 0 -2.823293 -1.676978 -2.405220 19 1 0 -1.395019 -2.412636 -1.561852 20 1 0 -3.024860 -2.490673 -0.792231 21 1 0 0.497697 3.096138 -1.007438 22 1 0 -2.162095 2.349887 -0.737243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504210 0.000000 3 C 2.305294 2.199998 0.000000 4 C 1.384620 2.303000 1.504409 0.000000 5 H 2.236522 1.085840 2.707245 2.976523 0.000000 6 H 2.965145 2.674524 1.085115 2.240119 2.755919 7 C 3.337574 3.033615 1.473798 2.592054 3.702780 8 C 2.573004 1.471404 3.003181 3.307349 2.201662 9 O 4.255785 3.569832 2.411972 3.709172 4.085210 10 O 3.036977 2.436955 3.532425 3.654171 3.341350 11 O 3.697479 3.860939 2.336263 2.781481 4.709041 12 O 3.706720 2.303539 3.833382 4.432743 2.434816 13 C 4.961383 3.664089 4.976888 5.635912 3.887773 14 H 5.184970 3.984884 4.853766 5.633065 4.382887 15 H 5.191528 4.063822 5.614955 6.034405 4.371541 16 H 5.704187 4.292218 5.578851 6.366689 4.259756 17 C 4.996040 5.018958 3.689244 4.206493 5.892362 18 H 5.329795 5.617344 4.327998 4.512568 6.561409 19 H 5.101578 4.907733 4.007102 4.582414 5.800640 20 H 5.738431 5.651286 4.073514 4.826257 6.408643 21 H 1.070708 2.281444 3.363390 2.233277 2.874134 22 H 2.234592 3.362228 2.280198 1.071616 4.005991 6 7 8 9 10 6 H 0.000000 7 C 2.189262 0.000000 8 C 3.650099 3.155749 0.000000 9 O 2.803107 1.210758 3.361640 0.000000 10 O 4.389086 3.321131 1.209405 3.555582 0.000000 11 O 3.204231 1.375128 3.905503 2.265434 3.688143 12 O 4.187034 3.930488 1.380932 3.753722 2.265178 13 C 5.397958 4.709091 2.410240 4.269629 2.682084 14 H 5.351469 4.268288 2.661639 3.677854 2.626210 15 H 6.144125 5.399484 2.736447 5.103870 2.729659 16 H 5.816437 5.373904 3.258399 4.798211 3.728692 17 C 4.486376 2.405047 4.707903 2.682229 4.228097 18 H 5.190303 3.251627 5.355938 3.728327 4.741596 19 H 4.845998 2.658805 4.283858 2.629943 3.657570 20 H 4.662309 2.730986 5.409756 2.727522 5.072804 21 H 3.988730 4.346844 3.157087 5.268567 3.472449 22 H 2.898094 3.157452 4.307964 4.353246 4.495476 11 12 13 14 15 11 O 0.000000 12 O 4.919815 0.000000 13 C 5.578107 1.452964 0.000000 14 H 5.040047 2.094277 1.095670 0.000000 15 H 6.101662 2.087487 1.093912 1.803332 0.000000 16 H 6.382506 1.999614 1.095017 1.814749 1.817216 17 C 1.454768 5.598379 5.919136 5.155262 6.413522 18 H 1.999005 6.385181 6.717510 5.983957 7.089537 19 H 2.095234 5.067162 5.159768 4.313160 5.599765 20 H 2.089618 6.141557 6.437112 5.616981 7.055334 21 H 4.546143 4.272869 5.466029 5.795532 5.500682 22 H 2.943041 5.482324 6.640669 6.569593 7.006394 16 17 18 19 20 16 H 0.000000 17 C 6.734365 0.000000 18 H 7.605131 1.095093 0.000000 19 H 6.000277 1.095680 1.814506 0.000000 20 H 7.134090 1.093658 1.817819 1.804104 0.000000 21 H 6.234585 5.782120 5.980418 5.851183 6.608115 22 H 7.404018 4.323027 4.408512 4.893876 4.917155 21 22 21 H 0.000000 22 H 2.775678 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 -0.116222 2.365957 0.534958 2 6 0 -1.008266 1.450661 -0.258224 3 6 0 1.035325 1.051143 -0.968232 4 6 0 1.169349 2.117021 0.084948 5 1 0 -1.544764 1.858837 -1.109465 6 1 0 1.008144 1.346076 -2.012143 7 6 0 1.397214 -0.348526 -0.681798 8 6 0 -1.526218 0.220698 0.361409 9 8 0 0.985752 -1.345943 -1.231155 10 8 0 -1.203676 -0.339732 1.383440 11 8 0 2.329623 -0.399224 0.327667 12 8 0 -2.525931 -0.271101 -0.454484 13 6 0 -3.116592 -1.539769 -0.063708 14 1 0 -2.331087 -2.296205 0.042495 15 1 0 -3.662768 -1.410050 0.875179 16 1 0 -3.783406 -1.759424 -0.904051 17 6 0 2.741959 -1.725549 0.760323 18 1 0 3.387314 -1.502176 1.616391 19 1 0 1.861653 -2.307819 1.054494 20 1 0 3.284583 -2.218882 -0.051015 21 1 0 -0.472476 3.053119 1.274760 22 1 0 2.107369 2.534717 0.391558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2438072 0.7252600 0.5618704 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 423.8101885680 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001271 -0.001031 -0.001298 Ang= 0.24 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) = -0.141126515333 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9964 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 -0.045109668 -0.022984269 0.015864719 2 6 -0.068792417 -0.007681422 -0.002723425 3 6 0.062702266 0.028827134 -0.016648738 4 6 0.051757638 0.002671499 0.003511713 5 1 -0.000109508 -0.000157520 -0.000000220 6 1 -0.000248379 -0.000031071 -0.000119725 7 6 -0.000269014 -0.000182132 0.000528006 8 6 -0.000203880 -0.000359667 -0.000459498 9 8 -0.000036015 -0.000018180 -0.000074870 10 8 0.000112301 0.000107580 0.000184463 11 8 0.000095300 -0.000140280 -0.000315611 12 8 0.000040101 -0.000257072 0.000148879 13 6 0.000134554 0.000131033 -0.000006611 14 1 -0.000035464 0.000017681 0.000065240 15 1 -0.000008651 -0.000055596 -0.000028913 16 1 0.000034119 -0.000010882 -0.000006058 17 6 -0.000077303 0.000154732 0.000069617 18 1 -0.000053743 -0.000024200 -0.000010270 19 1 0.000016331 0.000037868 -0.000017670 20 1 0.000032718 -0.000060340 0.000003441 21 1 0.000096968 -0.000057735 -0.000119579 22 1 -0.000078256 0.000072837 0.000155110 ------------------------------------------------------------------- Cartesian Forces: Max 0.068792417 RMS 0.015251957 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 0.064078161 RMS 0.009371555 Search for a local minimum. Step number 19 out of a maximum of 96 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 12 14 15 16 17 18 19 DE= -8.27D-06 DEPred=-9.85D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 8.4853D-01 2.2406D-01 Trust test= 8.40D-01 RLast= 7.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00083 0.00181 0.00720 0.00761 0.00987 Eigenvalues --- 0.01500 0.01839 0.02002 0.02076 0.03127 Eigenvalues --- 0.03443 0.04775 0.05608 0.07450 0.09301 Eigenvalues --- 0.10282 0.10292 0.10904 0.10940 0.13873 Eigenvalues --- 0.15366 0.15736 0.15994 0.16000 0.16008 Eigenvalues --- 0.16015 0.16058 0.16152 0.20375 0.22578 Eigenvalues --- 0.24585 0.24876 0.24964 0.25072 0.25103 Eigenvalues --- 0.25610 0.31295 0.31752 0.32460 0.34072 Eigenvalues --- 0.34176 0.34260 0.34294 0.34320 0.34339 Eigenvalues --- 0.34444 0.37689 0.37753 0.37937 0.38159 Eigenvalues --- 0.42087 0.49739 0.54298 1.01176 1.03580 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.41919635D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80792 1.00524 -0.37438 -0.42162 -0.01716 Iteration 1 RMS(Cart)= 0.02045274 RMS(Int)= 0.00027163 Iteration 2 RMS(Cart)= 0.00029979 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000939 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000349 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000390 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000429 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000466 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84255 -0.01486 0.00008 -0.00037 -0.00027 2.84228 R2 2.61655 -0.05469 -0.00005 0.00014 0.00015 2.61670 R3 2.02335 0.00007 -0.00011 -0.00012 -0.00023 2.02312 R4 4.15739 -0.06408 0.00000 0.00000 0.00000 4.15739 R5 2.05194 -0.00009 0.00013 -0.00010 0.00003 2.05197 R6 2.78055 0.00041 -0.00042 0.00045 0.00003 2.78058 R7 2.84292 -0.01525 0.00008 -0.00037 -0.00027 2.84265 R8 2.05057 -0.00007 -0.00006 0.00036 0.00030 2.05087 R9 2.78507 0.00020 -0.00035 0.00065 0.00030 2.78538 R10 2.02506 0.00002 -0.00003 -0.00013 -0.00016 2.02490 R11 2.28800 -0.00003 -0.00001 -0.00017 -0.00018 2.28782 R12 2.59862 0.00023 -0.00021 0.00050 0.00029 2.59891 R13 2.28544 -0.00022 0.00036 -0.00012 0.00024 2.28569 R14 2.60958 0.00028 -0.00057 0.00004 -0.00053 2.60905 R15 2.74911 -0.00010 0.00011 0.00006 0.00017 2.74929 R16 2.74570 -0.00001 0.00008 0.00032 0.00040 2.74610 R17 2.07052 -0.00001 -0.00008 -0.00009 -0.00016 2.07035 R18 2.06719 0.00000 0.00001 0.00008 0.00008 2.06728 R19 2.06928 0.00001 -0.00006 0.00001 -0.00004 2.06924 R20 2.06943 0.00003 -0.00011 0.00010 -0.00001 2.06942 R21 2.07053 0.00000 -0.00012 -0.00014 -0.00026 2.07027 R22 2.06671 0.00001 0.00002 0.00009 0.00011 2.06683 A1 1.84401 0.00008 0.00000 0.00000 0.00000 1.84401 A2 2.16222 -0.00010 0.00105 -0.00059 0.00043 2.16265 A3 2.27690 0.00002 -0.00103 0.00058 -0.00048 2.27642 A4 1.29721 -0.00006 0.00000 0.00000 0.00000 1.29721 A5 2.06878 0.00007 0.00059 0.00114 0.00173 2.07051 A6 2.08902 0.00003 -0.00003 -0.00009 -0.00012 2.08890 A7 2.06058 -0.00006 0.00185 -0.00094 0.00092 2.06150 A8 1.29549 0.00051 0.00000 0.00000 0.00000 1.29549 A9 2.07503 -0.00016 0.00003 -0.00024 -0.00021 2.07482 A10 2.11173 0.00029 -0.00199 0.00084 -0.00116 2.11057 A11 2.03896 -0.00021 0.00032 -0.00169 -0.00137 2.03759 A12 1.84646 -0.00053 0.00000 0.00000 0.00000 1.84646 A13 2.27792 0.00034 -0.00108 0.00063 -0.00048 2.27743 A14 2.15849 0.00020 0.00103 -0.00066 0.00033 2.15882 A15 2.22778 0.00011 0.00003 0.00082 0.00084 2.22862 A16 1.92216 -0.00005 -0.00005 -0.00060 -0.00065 1.92151 A17 2.13310 -0.00007 0.00000 -0.00023 -0.00024 2.13285 A18 2.27752 0.00007 -0.00061 -0.00002 -0.00063 2.27689 A19 1.87940 -0.00001 0.00051 -0.00025 0.00025 1.87965 A20 2.12625 -0.00006 0.00011 0.00028 0.00038 2.12664 A21 2.03099 0.00007 -0.00048 0.00038 -0.00010 2.03089 A22 2.03349 0.00015 -0.00054 0.00042 -0.00013 2.03336 A23 1.91500 -0.00010 -0.00046 -0.00126 -0.00172 1.91328 A24 1.90738 0.00010 0.00021 0.00128 0.00150 1.90888 A25 1.78882 0.00004 -0.00035 -0.00001 -0.00035 1.78847 A26 1.93545 0.00000 0.00002 0.00004 0.00006 1.93551 A27 1.95246 -0.00002 0.00032 -0.00028 0.00003 1.95249 A28 1.95888 -0.00002 0.00021 0.00022 0.00043 1.95931 A29 1.78601 0.00005 -0.00044 0.00025 -0.00019 1.78582 A30 1.91413 -0.00007 -0.00054 -0.00109 -0.00163 1.91250 A31 1.90843 0.00008 0.00040 0.00125 0.00164 1.91007 A32 1.95195 0.00000 0.00034 0.00009 0.00043 1.95238 A33 1.96011 -0.00003 0.00014 -0.00008 0.00006 1.96017 A34 1.93701 -0.00002 0.00005 -0.00036 -0.00031 1.93671 D1 -1.74023 -0.00009 -0.00045 -0.00152 -0.00196 -1.74219 D2 1.78738 -0.00021 -0.00786 -0.00162 -0.00946 1.77791 D3 1.39118 0.00023 -0.00361 -0.00244 -0.00606 1.38512 D4 -1.36439 0.00011 -0.01101 -0.00254 -0.01356 -1.37795 D5 -0.00444 0.00061 0.00000 0.00000 0.00001 -0.00442 D6 -3.11930 0.00019 0.00424 0.00154 0.00578 -3.11352 D7 -3.13492 0.00026 0.00346 0.00102 0.00447 -3.13045 D8 0.03340 -0.00016 0.00769 0.00256 0.01024 0.04364 D9 -0.22862 0.00013 0.01214 0.00750 0.01964 -0.20898 D10 2.91836 0.00001 0.01327 0.00593 0.01920 2.93756 D11 -2.98599 -0.00001 0.00504 0.00696 0.01200 -2.97399 D12 0.16100 -0.00014 0.00617 0.00538 0.01155 0.17255 D13 1.70058 -0.00009 -0.00123 0.00123 0.00000 1.70059 D14 -1.46543 0.00030 -0.00512 -0.00015 -0.00528 -1.47071 D15 -1.80996 -0.00038 -0.00612 -0.00250 -0.00862 -1.81858 D16 1.30722 0.00001 -0.01001 -0.00389 -0.01390 1.29331 D17 2.71193 0.00013 0.00079 -0.00397 -0.00318 2.70875 D18 -0.44802 0.00018 -0.00166 -0.00435 -0.00601 -0.45404 D19 -0.79132 -0.00014 -0.00405 -0.00735 -0.01140 -0.80272 D20 2.33191 -0.00009 -0.00650 -0.00773 -0.01423 2.31768 D21 3.09707 -0.00004 0.00162 0.00058 0.00219 3.09926 D22 -0.06171 0.00001 -0.00068 0.00024 -0.00044 -0.06215 D23 3.07467 0.00008 -0.00302 -0.00283 -0.00585 3.06882 D24 -0.06209 -0.00004 -0.00200 -0.00424 -0.00624 -0.06833 D25 -3.04338 -0.00007 -0.00773 -0.01934 -0.02708 -3.07046 D26 -0.96905 -0.00008 -0.00782 -0.01960 -0.02742 -0.99646 D27 1.15863 -0.00010 -0.00784 -0.01994 -0.02778 1.13084 D28 -0.96303 -0.00010 -0.00647 -0.01801 -0.02447 -0.98750 D29 1.16259 -0.00009 -0.00660 -0.01793 -0.02453 1.13806 D30 -3.03983 -0.00005 -0.00644 -0.01711 -0.02355 -3.06338 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.076955 0.001800 NO RMS Displacement 0.020473 0.001200 NO Predicted change in Energy=-1.071615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047340 2.347346 -0.397283 2 6 0 0.824000 1.450016 0.526738 3 6 0 -1.281511 0.851790 0.747962 4 6 0 -1.278192 1.973139 -0.254725 5 1 0 1.128740 1.837809 1.494123 6 1 0 -1.506199 1.077112 1.785536 7 6 0 -1.459783 -0.547157 0.319340 8 6 0 1.559473 0.299886 -0.022216 9 8 0 -1.090619 -1.548967 0.890123 10 8 0 1.518701 -0.206291 -1.119983 11 8 0 -2.158975 -0.593320 -0.864046 12 8 0 2.383417 -0.185457 0.973655 13 6 0 3.134977 -1.389985 0.663835 14 1 0 2.445234 -2.188120 0.367968 15 1 0 3.850036 -1.175866 -0.135904 16 1 0 3.630379 -1.610834 1.615053 17 6 0 -2.365502 -1.912685 -1.441317 18 1 0 -2.864016 -1.678210 -2.387744 19 1 0 -1.397054 -2.399645 -1.600025 20 1 0 -2.997648 -2.506610 -0.775085 21 1 0 0.492193 3.109990 -1.002790 22 1 0 -2.160032 2.336315 -0.743229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504067 0.000000 3 C 2.305238 2.199998 0.000000 4 C 1.384698 2.302944 1.504266 0.000000 5 H 2.237514 1.085856 2.708930 2.978271 0.000000 6 H 2.965076 2.674595 1.085271 2.239981 2.757986 7 C 3.341124 3.040950 1.473957 2.591218 3.710610 8 C 2.572803 1.471418 2.994823 3.302450 2.202277 9 O 4.258359 3.576550 2.412526 3.708246 4.093974 10 O 3.034511 2.436730 3.528448 3.649821 3.341252 11 O 3.705835 3.873970 2.335992 2.780965 4.720214 12 O 3.708344 2.303538 3.815562 4.424458 2.436947 13 C 4.962572 3.664016 4.953585 5.624092 3.890118 14 H 5.187095 3.986181 4.824322 5.618516 4.382863 15 H 5.190552 4.060941 5.587968 6.019059 4.375463 16 H 5.705685 4.292900 5.562646 6.358851 4.262154 17 C 5.005964 5.035268 3.689214 4.205933 5.907007 18 H 5.351918 5.646367 4.328727 4.516299 6.585847 19 H 5.105564 4.927077 4.012259 4.576592 5.823178 20 H 5.742436 5.652843 4.067389 4.826537 6.407056 21 H 1.070589 2.281462 3.363128 2.233002 2.873710 22 H 2.234343 3.361962 2.280190 1.071529 4.008774 6 7 8 9 10 6 H 0.000000 7 C 2.188638 0.000000 8 C 3.642855 3.154370 0.000000 9 O 2.805488 1.210661 3.357619 0.000000 10 O 4.386250 3.325539 1.209533 3.556945 0.000000 11 O 3.199492 1.375283 3.915783 2.265338 3.706832 12 O 4.169214 3.915244 1.380652 3.732969 2.265278 13 C 5.374505 4.684107 2.410092 4.234636 2.682440 14 H 5.318371 4.236070 2.669642 3.630898 2.645772 15 H 6.120221 5.366256 2.727168 5.059843 2.709909 16 H 5.799875 5.359107 3.258857 4.776732 3.729925 17 C 4.482172 2.405183 4.723848 2.682019 4.254653 18 H 5.181866 3.252607 5.392202 3.729082 4.793952 19 H 4.854047 2.668259 4.303254 2.649225 3.680064 20 H 4.650190 2.720708 5.404682 2.706799 5.080141 21 H 3.987597 4.351203 3.161851 5.272030 3.473496 22 H 2.899610 3.151795 4.301351 4.348207 4.487746 11 12 13 14 15 11 O 0.000000 12 O 4.916993 0.000000 13 C 5.567318 1.453175 0.000000 14 H 5.025932 2.093164 1.095583 0.000000 15 H 6.080935 2.088780 1.093956 1.803334 0.000000 16 H 6.379490 1.999501 1.094994 1.814675 1.817497 17 C 1.454860 5.600681 5.912711 5.147092 6.393740 18 H 1.998930 6.408031 6.736700 6.003507 7.099411 19 H 2.094038 5.081182 5.165635 4.322143 5.583300 20 H 2.090925 6.115693 6.397377 5.570725 7.005014 21 H 4.556584 4.282877 5.478296 5.810621 5.513181 22 H 2.932126 5.472655 6.625878 6.550859 6.987501 16 17 18 19 20 16 H 0.000000 17 C 6.736697 0.000000 18 H 7.629160 1.095089 0.000000 19 H 6.019471 1.095540 1.814648 0.000000 20 H 7.102529 1.093719 1.817904 1.803848 0.000000 21 H 6.243996 5.795343 6.009085 5.855086 6.616423 22 H 7.393939 4.310864 4.395047 4.872941 4.914931 21 22 21 H 0.000000 22 H 2.774931 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 -0.125821 2.372950 0.524856 2 6 0 -1.021027 1.454259 -0.260531 3 6 0 1.020559 1.045412 -0.970998 4 6 0 1.158562 2.118098 0.074524 5 1 0 -1.560193 1.856506 -1.112927 6 1 0 0.992388 1.333490 -2.016957 7 6 0 1.390505 -0.350798 -0.677252 8 6 0 -1.530901 0.223676 0.364581 9 8 0 0.977514 -1.354493 -1.213660 10 8 0 -1.210878 -0.324268 1.394296 11 8 0 2.336386 -0.389103 0.320369 12 8 0 -2.517912 -0.285747 -0.455478 13 6 0 -3.092562 -1.561497 -0.063105 14 1 0 -2.298328 -2.310820 0.026388 15 1 0 -3.625868 -1.443074 0.884682 16 1 0 -3.769386 -1.781902 -0.895176 17 6 0 2.761028 -1.710138 0.757589 18 1 0 3.438828 -1.475698 1.585143 19 1 0 1.889901 -2.283250 1.093579 20 1 0 3.270895 -2.219412 -0.065149 21 1 0 -0.479289 3.068569 1.257886 22 1 0 2.098112 2.532711 0.380330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423603 0.7270101 0.5620364 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 423.8572337366 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002533 -0.000839 -0.002337 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) = -0.141137835933 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9964 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 -0.044975113 -0.023074719 0.016108265 2 6 -0.068910031 -0.008583720 -0.002761908 3 6 0.061981474 0.029407022 -0.016446271 4 6 0.051951023 0.002863923 0.003263749 5 1 -0.000030470 -0.000090697 -0.000138386 6 1 -0.000019903 -0.000007584 -0.000139806 7 6 -0.000297332 -0.000127289 0.000594535 8 6 -0.000133909 -0.000273747 -0.000692087 9 8 0.000039497 -0.000046368 -0.000091178 10 8 0.000105859 0.000118206 0.000319525 11 8 0.000128460 -0.000215588 -0.000352975 12 8 0.000123173 -0.000372684 0.000224674 13 6 0.000111442 0.000226202 0.000004106 14 1 -0.000057339 -0.000002454 0.000058937 15 1 -0.000005568 -0.000052410 -0.000016982 16 1 0.000047444 -0.000009449 -0.000017605 17 6 -0.000079028 0.000237151 0.000092606 18 1 -0.000045598 -0.000040040 0.000000981 19 1 0.000043929 0.000031180 -0.000028777 20 1 0.000019828 -0.000056600 0.000001717 21 1 0.000169488 -0.000067391 -0.000193737 22 1 -0.000167325 0.000137058 0.000210616 ------------------------------------------------------------------- Cartesian Forces: Max 0.068910031 RMS 0.015246077 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 0.064051016 RMS 0.009367769 Search for a local minimum. Step number 20 out of a maximum of 96 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 12 14 15 16 17 18 19 20 DE= -1.13D-05 DEPred=-1.07D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 8.4853D-01 2.3793D-01 Trust test= 1.06D+00 RLast= 7.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00070 0.00185 0.00700 0.00769 0.00989 Eigenvalues --- 0.01489 0.01965 0.02003 0.02421 0.03188 Eigenvalues --- 0.03307 0.04808 0.06160 0.07262 0.09740 Eigenvalues --- 0.10288 0.10291 0.10878 0.10939 0.13679 Eigenvalues --- 0.15366 0.15680 0.15993 0.16000 0.16008 Eigenvalues --- 0.16018 0.16048 0.16196 0.20350 0.22882 Eigenvalues --- 0.24601 0.24897 0.24972 0.25083 0.25143 Eigenvalues --- 0.25595 0.31418 0.31723 0.32451 0.34114 Eigenvalues --- 0.34169 0.34241 0.34293 0.34318 0.34338 Eigenvalues --- 0.34607 0.37729 0.37791 0.37934 0.38568 Eigenvalues --- 0.41708 0.49807 0.54441 1.01178 1.04278 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.41328862D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10378 -0.79246 -0.84768 0.27328 0.26308 Iteration 1 RMS(Cart)= 0.02915229 RMS(Int)= 0.00069822 Iteration 2 RMS(Cart)= 0.00073035 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000333 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000375 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000419 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000461 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000501 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84228 -0.01481 -0.00035 -0.00032 -0.00066 2.84161 R2 2.61670 -0.05468 0.00019 0.00011 0.00036 2.61706 R3 2.02312 0.00013 -0.00024 0.00021 -0.00003 2.02309 R4 4.15739 -0.06405 0.00000 0.00000 0.00000 4.15739 R5 2.05197 -0.00016 -0.00004 -0.00028 -0.00032 2.05165 R6 2.78058 0.00043 0.00023 0.00059 0.00082 2.78139 R7 2.84265 -0.01524 -0.00035 -0.00032 -0.00066 2.84199 R8 2.05087 -0.00013 0.00045 -0.00007 0.00038 2.05124 R9 2.78538 0.00017 0.00061 -0.00043 0.00017 2.78555 R10 2.02490 0.00009 -0.00020 0.00019 -0.00001 2.02489 R11 2.28782 0.00001 -0.00022 -0.00013 -0.00035 2.28747 R12 2.59891 0.00021 0.00050 0.00020 0.00069 2.59960 R13 2.28569 -0.00034 0.00011 -0.00017 -0.00006 2.28562 R14 2.60905 0.00039 -0.00037 0.00013 -0.00024 2.60881 R15 2.74929 -0.00017 0.00018 -0.00060 -0.00042 2.74887 R16 2.74610 -0.00009 0.00047 -0.00047 0.00001 2.74611 R17 2.07035 0.00002 -0.00017 -0.00003 -0.00019 2.07016 R18 2.06728 0.00000 0.00010 -0.00001 0.00009 2.06737 R19 2.06924 0.00001 -0.00002 -0.00005 -0.00007 2.06917 R20 2.06942 0.00001 0.00006 -0.00009 -0.00003 2.06939 R21 2.07027 0.00003 -0.00027 -0.00005 -0.00032 2.06995 R22 2.06683 0.00002 0.00013 0.00011 0.00024 2.06706 A1 1.84401 0.00013 0.00000 0.00000 0.00000 1.84402 A2 2.16265 -0.00016 -0.00004 0.00048 0.00045 2.16309 A3 2.27642 0.00004 -0.00004 -0.00049 -0.00052 2.27589 A4 1.29721 -0.00010 0.00000 0.00000 0.00000 1.29721 A5 2.07051 -0.00001 0.00142 0.00025 0.00167 2.07217 A6 2.08890 0.00009 -0.00043 -0.00020 -0.00064 2.08826 A7 2.06150 -0.00008 -0.00040 0.00000 -0.00041 2.06109 A8 1.29549 0.00055 0.00000 0.00000 0.00000 1.29549 A9 2.07482 -0.00020 0.00018 -0.00030 -0.00014 2.07469 A10 2.11057 0.00036 -0.00008 0.00063 0.00054 2.11111 A11 2.03759 -0.00017 -0.00147 -0.00038 -0.00186 2.03574 A12 1.84646 -0.00058 0.00000 0.00000 0.00000 1.84646 A13 2.27743 0.00040 -0.00002 -0.00040 -0.00041 2.27702 A14 2.15882 0.00019 -0.00013 0.00048 0.00035 2.15918 A15 2.22862 0.00009 0.00106 0.00065 0.00171 2.23034 A16 1.92151 -0.00001 -0.00080 -0.00040 -0.00119 1.92032 A17 2.13285 -0.00008 -0.00031 -0.00026 -0.00057 2.13229 A18 2.27689 0.00010 -0.00046 0.00025 -0.00021 2.27668 A19 1.87965 -0.00001 0.00001 -0.00015 -0.00013 1.87951 A20 2.12664 -0.00009 0.00044 -0.00010 0.00035 2.12698 A21 2.03089 0.00006 0.00016 -0.00042 -0.00025 2.03064 A22 2.03336 0.00012 0.00015 -0.00037 -0.00022 2.03314 A23 1.91328 -0.00010 -0.00189 -0.00135 -0.00324 1.91004 A24 1.90888 0.00009 0.00176 0.00092 0.00267 1.91155 A25 1.78847 0.00005 -0.00026 -0.00011 -0.00037 1.78810 A26 1.93551 0.00001 0.00007 0.00022 0.00029 1.93579 A27 1.95249 -0.00002 -0.00014 0.00009 -0.00005 1.95244 A28 1.95931 -0.00003 0.00043 0.00017 0.00061 1.95992 A29 1.78582 0.00006 0.00001 -0.00010 -0.00009 1.78573 A30 1.91250 -0.00008 -0.00174 -0.00128 -0.00302 1.90947 A31 1.91007 0.00007 0.00183 0.00116 0.00299 1.91307 A32 1.95238 -0.00001 0.00034 0.00021 0.00055 1.95293 A33 1.96017 -0.00003 0.00001 0.00001 0.00002 1.96019 A34 1.93671 -0.00001 -0.00042 -0.00002 -0.00044 1.93626 D1 -1.74219 -0.00022 -0.00401 -0.00069 -0.00470 -1.74689 D2 1.77791 -0.00019 -0.00558 -0.00082 -0.00641 1.77150 D3 1.38512 0.00022 -0.00769 -0.00149 -0.00917 1.37595 D4 -1.37795 0.00026 -0.00927 -0.00162 -0.01089 -1.38884 D5 -0.00442 0.00084 0.00002 0.00000 0.00001 -0.00441 D6 -3.11352 0.00025 0.00484 -0.00274 0.00210 -3.11142 D7 -3.13045 0.00035 0.00402 0.00086 0.00488 -3.12557 D8 0.04364 -0.00023 0.00884 -0.00188 0.00697 0.05060 D9 -0.20898 0.00003 0.01620 0.00182 0.01802 -0.19097 D10 2.93756 -0.00009 0.01501 0.00114 0.01614 2.95370 D11 -2.97399 0.00005 0.01424 0.00163 0.01587 -2.95812 D12 0.17255 -0.00007 0.01304 0.00095 0.01399 0.18655 D13 1.70059 -0.00027 -0.00084 -0.00110 -0.00194 1.69864 D14 -1.47071 0.00027 -0.00526 0.00139 -0.00387 -1.47458 D15 -1.81858 -0.00034 -0.00535 -0.00134 -0.00670 -1.82528 D16 1.29331 0.00019 -0.00977 0.00114 -0.00863 1.28468 D17 2.70875 -0.00001 -0.00660 -0.00112 -0.00772 2.70102 D18 -0.45404 0.00015 -0.00882 -0.00145 -0.01027 -0.46431 D19 -0.80272 -0.00009 -0.01068 -0.00136 -0.01204 -0.81475 D20 2.31768 0.00006 -0.01291 -0.00168 -0.01459 2.30310 D21 3.09926 -0.00010 0.00196 -0.00039 0.00157 3.10083 D22 -0.06215 0.00004 -0.00010 -0.00067 -0.00077 -0.06292 D23 3.06882 0.00011 -0.00585 -0.00053 -0.00638 3.06244 D24 -0.06833 -0.00001 -0.00691 -0.00114 -0.00806 -0.07639 D25 -3.07046 -0.00007 -0.02956 -0.01875 -0.04830 -3.11876 D26 -0.99646 -0.00008 -0.02993 -0.01913 -0.04905 -1.04552 D27 1.13084 -0.00009 -0.03039 -0.01923 -0.04962 1.08122 D28 -0.98750 -0.00010 -0.02696 -0.01850 -0.04546 -1.03296 D29 1.13806 -0.00009 -0.02696 -0.01850 -0.04546 1.09260 D30 -3.06338 -0.00006 -0.02581 -0.01794 -0.04375 -3.10713 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.116336 0.001800 NO RMS Displacement 0.029204 0.001200 NO Predicted change in Energy=-8.010667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050186 2.353381 -0.395693 2 6 0 0.829150 1.459109 0.528783 3 6 0 -1.273238 0.846854 0.741147 4 6 0 -1.273586 1.970275 -0.258698 5 1 0 1.132532 1.846434 1.496589 6 1 0 -1.501314 1.068788 1.778920 7 6 0 -1.449328 -0.551770 0.310257 8 6 0 1.567262 0.310163 -0.020269 9 8 0 -1.071732 -1.554532 0.873415 10 8 0 1.538939 -0.186273 -1.122828 11 8 0 -2.161847 -0.596282 -0.865645 12 8 0 2.377341 -0.185559 0.981667 13 6 0 3.121914 -1.395064 0.674360 14 1 0 2.422799 -2.197303 0.414111 15 1 0 3.814842 -1.198549 -0.149095 16 1 0 3.642596 -1.597436 1.616096 17 6 0 -2.370627 -1.914357 -1.444489 18 1 0 -2.925579 -1.682348 -2.359578 19 1 0 -1.400488 -2.374689 -1.660732 20 1 0 -2.950621 -2.531617 -0.752326 21 1 0 0.491309 3.122997 -0.995053 22 1 0 -2.155551 2.328034 -0.750951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503717 0.000000 3 C 2.305099 2.199998 0.000000 4 C 1.384886 2.302806 1.503916 0.000000 5 H 2.238124 1.085684 2.712487 2.980901 0.000000 6 H 2.964165 2.673248 1.085471 2.239737 2.760722 7 C 3.344669 3.046777 1.474050 2.591390 3.718167 8 C 2.572393 1.471851 2.989353 3.298975 2.202266 9 O 4.259240 3.579687 2.413452 3.707652 4.100451 10 O 3.032319 2.436986 3.528469 3.647974 3.340421 11 O 3.716781 3.887818 2.335390 2.782913 4.732858 12 O 3.709312 2.303679 3.801376 4.417623 2.437968 13 C 4.963000 3.663914 4.934371 5.613957 3.891145 14 H 5.195557 3.990266 4.799431 5.611118 4.380452 15 H 5.181665 4.054259 5.555606 5.995461 4.378924 16 H 5.706283 4.294205 5.559273 6.357063 4.263208 17 C 5.017359 5.051004 3.688570 4.207132 5.921622 18 H 5.385084 5.684133 4.329155 4.525973 6.617445 19 H 5.104843 4.946035 4.020391 4.567331 5.848310 20 H 5.744148 5.643917 4.056863 4.829404 6.395083 21 H 1.070575 2.281389 3.362863 2.232900 2.872118 22 H 2.234306 3.361724 2.280072 1.071526 4.011840 6 7 8 9 10 6 H 0.000000 7 C 2.187666 0.000000 8 C 3.637135 3.154678 0.000000 9 O 2.808254 1.210478 3.352618 0.000000 10 O 4.386167 3.334226 1.209499 3.559877 0.000000 11 O 3.194133 1.375649 3.929702 2.265154 3.732301 12 O 4.153669 3.902346 1.380524 3.712400 2.265352 13 C 5.353957 4.662614 2.409824 4.201395 2.682699 14 H 5.284763 4.208555 2.684775 3.582718 2.680976 15 H 6.092583 5.323609 2.710059 5.005083 2.674433 16 H 5.796125 5.359695 3.259392 4.772663 3.730745 17 C 4.477189 2.405112 4.741715 2.681282 4.286542 18 H 5.169569 3.253542 5.443168 3.728984 4.868235 19 H 4.868152 2.685184 4.325169 2.683772 3.703881 20 H 4.633639 2.702361 5.387289 2.669822 5.078785 21 H 3.985630 4.355895 3.165424 5.273855 3.473488 22 H 2.900686 3.149315 4.297096 4.345981 4.484338 11 12 13 14 15 11 O 0.000000 12 O 4.917875 0.000000 13 C 5.561277 1.453179 0.000000 14 H 5.021955 2.090766 1.095481 0.000000 15 H 6.049544 2.090736 1.094004 1.803467 0.000000 16 H 6.391628 1.999191 1.094957 1.814528 1.817877 17 C 1.454638 5.605192 5.909922 5.148920 6.360066 18 H 1.998665 6.444009 6.771962 6.046790 7.110103 19 H 2.091545 5.103582 5.183091 4.353614 5.555899 20 H 2.092971 6.074364 6.340572 5.508719 6.921881 21 H 4.570451 4.290814 5.488160 5.832837 5.516998 22 H 2.926571 5.465092 6.613970 6.541967 6.960216 16 17 18 19 20 16 H 0.000000 17 C 6.754737 0.000000 18 H 7.678158 1.095074 0.000000 19 H 6.064191 1.095370 1.814834 0.000000 20 H 7.067717 1.093843 1.818005 1.803535 0.000000 21 H 6.247495 5.810990 6.052140 5.852057 6.624233 22 H 7.391261 4.304083 4.389053 4.849064 4.924261 21 22 21 H 0.000000 22 H 2.774422 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 -0.136911 2.378997 0.514401 2 6 0 -1.032448 1.455824 -0.264654 3 6 0 1.008958 1.040626 -0.971946 4 6 0 1.147538 2.120084 0.065999 5 1 0 -1.575244 1.852003 -1.117370 6 1 0 0.979358 1.321910 -2.019920 7 6 0 1.385530 -0.352581 -0.671963 8 6 0 -1.536458 0.225683 0.367067 9 8 0 0.969641 -1.362235 -1.194353 10 8 0 -1.221964 -0.308651 1.405561 11 8 0 2.345993 -0.379423 0.312516 12 8 0 -2.510574 -0.300555 -0.457566 13 6 0 -3.070647 -1.582176 -0.063240 14 1 0 -2.270824 -2.328910 -0.010801 15 1 0 -3.573250 -1.479780 0.903068 16 1 0 -3.772883 -1.793168 -0.876430 17 6 0 2.781414 -1.695300 0.753934 18 1 0 3.508628 -1.450746 1.535305 19 1 0 1.923663 -2.247673 1.152661 20 1 0 3.236551 -2.231551 -0.083788 21 1 0 -0.489909 3.082772 1.239815 22 1 0 2.087291 2.535112 0.370603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413987 0.7278989 0.5616628 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 423.8498745843 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002435 -0.000810 -0.002294 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) = -0.141154241794 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9964 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 -0.045107362 -0.023058936 0.016156028 2 6 -0.068628865 -0.009517548 -0.003254370 3 6 0.061647058 0.029749607 -0.015817302 4 6 0.052103892 0.003132269 0.003184022 5 1 -0.000078583 -0.000032208 -0.000112005 6 1 0.000100606 0.000055474 -0.000166269 7 6 -0.000433827 0.000039692 0.000340780 8 6 -0.000145248 -0.000010232 -0.000616101 9 8 0.000136984 -0.000087226 0.000000546 10 8 0.000031726 0.000069231 0.000312739 11 8 0.000206326 -0.000152877 -0.000233971 12 8 0.000079332 -0.000356143 0.000267490 13 6 0.000099404 0.000237622 0.000041064 14 1 -0.000061492 -0.000042931 0.000034954 15 1 0.000025212 -0.000067033 -0.000022674 16 1 0.000083664 -0.000020208 -0.000036140 17 6 -0.000109268 0.000195446 0.000034263 18 1 -0.000038140 -0.000072092 0.000000715 19 1 0.000076720 0.000007518 -0.000054666 20 1 -0.000003523 -0.000067331 -0.000001813 21 1 0.000214642 -0.000117343 -0.000258646 22 1 -0.000199259 0.000115247 0.000201356 ------------------------------------------------------------------- Cartesian Forces: Max 0.068628865 RMS 0.015230778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064070685 RMS 0.009370569 Search for a local minimum. Step number 21 out of a maximum of 96 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 12 14 15 16 17 18 19 20 21 DE= -1.64D-05 DEPred=-8.01D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7286D-01 Trust test= 2.05D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00036 0.00180 0.00638 0.00774 0.00989 Eigenvalues --- 0.01538 0.01993 0.02048 0.02582 0.03119 Eigenvalues --- 0.03248 0.04785 0.06358 0.07551 0.10179 Eigenvalues --- 0.10278 0.10317 0.10874 0.10947 0.14536 Eigenvalues --- 0.15410 0.15613 0.15992 0.16000 0.16007 Eigenvalues --- 0.16021 0.16034 0.16808 0.20007 0.22698 Eigenvalues --- 0.24733 0.24852 0.25035 0.25102 0.25201 Eigenvalues --- 0.26014 0.31629 0.31863 0.32343 0.33237 Eigenvalues --- 0.34166 0.34183 0.34298 0.34316 0.34340 Eigenvalues --- 0.34536 0.37749 0.37926 0.38104 0.38260 Eigenvalues --- 0.41503 0.49968 0.52736 1.01506 1.03915 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.41620734D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.75850 -1.86200 0.09165 0.03775 -0.02590 Iteration 1 RMS(Cart)= 0.06512775 RMS(Int)= 0.00367041 Iteration 2 RMS(Cart)= 0.00387615 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000348 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000391 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000436 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000479 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000520 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000557 Iteration 9 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84161 -0.01467 -0.00113 0.00014 -0.00097 2.84064 R2 2.61706 -0.05475 0.00061 -0.00014 0.00053 2.61759 R3 2.02309 0.00015 -0.00002 0.00010 0.00007 2.02316 R4 4.15739 -0.06407 0.00000 0.00000 0.00000 4.15739 R5 2.05165 -0.00013 -0.00057 -0.00013 -0.00070 2.05094 R6 2.78139 0.00021 0.00142 -0.00024 0.00118 2.78257 R7 2.84199 -0.01514 -0.00113 0.00014 -0.00097 2.84102 R8 2.05124 -0.00017 0.00064 0.00001 0.00065 2.05189 R9 2.78555 0.00012 0.00027 0.00034 0.00061 2.78616 R10 2.02489 0.00011 0.00001 0.00009 0.00010 2.02499 R11 2.28747 0.00012 -0.00059 0.00005 -0.00054 2.28693 R12 2.59960 0.00015 0.00118 0.00043 0.00161 2.60121 R13 2.28562 -0.00031 -0.00014 -0.00004 -0.00018 2.28544 R14 2.60881 0.00043 -0.00037 0.00023 -0.00014 2.60867 R15 2.74887 -0.00004 -0.00076 0.00034 -0.00042 2.74845 R16 2.74611 -0.00002 -0.00004 0.00035 0.00031 2.74642 R17 2.07016 0.00006 -0.00032 0.00008 -0.00024 2.06992 R18 2.06737 0.00002 0.00015 0.00019 0.00034 2.06771 R19 2.06917 0.00001 -0.00012 0.00000 -0.00012 2.06905 R20 2.06939 0.00000 -0.00005 -0.00001 -0.00006 2.06933 R21 2.06995 0.00008 -0.00054 0.00006 -0.00048 2.06947 R22 2.06706 0.00004 0.00040 0.00024 0.00064 2.06771 A1 1.84402 0.00014 0.00000 0.00000 0.00000 1.84401 A2 2.16309 -0.00019 0.00076 -0.00016 0.00058 2.16367 A3 2.27589 0.00006 -0.00089 0.00019 -0.00072 2.27517 A4 1.29721 -0.00011 0.00000 0.00000 0.00000 1.29721 A5 2.07217 -0.00012 0.00278 -0.00009 0.00269 2.07487 A6 2.08826 0.00016 -0.00109 0.00012 -0.00098 2.08728 A7 2.06109 -0.00004 -0.00080 0.00007 -0.00073 2.06036 A8 1.29549 0.00057 0.00000 0.00000 0.00000 1.29549 A9 2.07469 -0.00021 -0.00024 -0.00040 -0.00066 2.07403 A10 2.11111 0.00024 0.00104 -0.00002 0.00101 2.11212 A11 2.03574 -0.00001 -0.00316 0.00047 -0.00270 2.03304 A12 1.84646 -0.00059 0.00000 0.00000 0.00000 1.84646 A13 2.27702 0.00043 -0.00069 0.00022 -0.00048 2.27654 A14 2.15918 0.00018 0.00060 -0.00024 0.00036 2.15954 A15 2.23034 -0.00005 0.00293 0.00006 0.00298 2.23331 A16 1.92032 0.00010 -0.00205 0.00001 -0.00204 1.91828 A17 2.13229 -0.00004 -0.00096 -0.00007 -0.00104 2.13125 A18 2.27668 0.00007 -0.00027 -0.00019 -0.00047 2.27622 A19 1.87951 0.00001 -0.00028 0.00002 -0.00027 1.87925 A20 2.12698 -0.00008 0.00057 0.00017 0.00074 2.12772 A21 2.03064 0.00012 -0.00044 0.00056 0.00013 2.03077 A22 2.03314 0.00013 -0.00038 0.00027 -0.00012 2.03303 A23 1.91004 -0.00007 -0.00552 -0.00184 -0.00736 1.90268 A24 1.91155 0.00011 0.00454 0.00201 0.00654 1.91809 A25 1.78810 0.00009 -0.00061 0.00040 -0.00022 1.78788 A26 1.93579 -0.00002 0.00050 -0.00014 0.00037 1.93616 A27 1.95244 -0.00002 -0.00010 -0.00008 -0.00019 1.95225 A28 1.95992 -0.00008 0.00103 -0.00030 0.00072 1.96064 A29 1.78573 0.00010 -0.00013 0.00059 0.00045 1.78619 A30 1.90947 -0.00007 -0.00515 -0.00198 -0.00712 1.90235 A31 1.91307 0.00008 0.00509 0.00210 0.00719 1.92025 A32 1.95293 -0.00004 0.00092 -0.00004 0.00088 1.95381 A33 1.96019 -0.00006 0.00003 -0.00033 -0.00031 1.95988 A34 1.93626 -0.00001 -0.00074 -0.00028 -0.00101 1.93525 D1 -1.74689 -0.00030 -0.00771 -0.00010 -0.00781 -1.75470 D2 1.77150 -0.00028 -0.01015 -0.00041 -0.01056 1.76094 D3 1.37595 0.00032 -0.01529 0.00107 -0.01422 1.36173 D4 -1.38884 0.00033 -0.01773 0.00077 -0.01697 -1.40582 D5 -0.00441 0.00106 0.00002 0.00000 0.00002 -0.00439 D6 -3.11142 0.00041 0.00297 0.00070 0.00367 -3.10775 D7 -3.12557 0.00040 0.00826 -0.00128 0.00698 -3.11859 D8 0.05060 -0.00026 0.01121 -0.00058 0.01063 0.06123 D9 -0.19097 -0.00002 0.02884 -0.00107 0.02778 -0.16319 D10 2.95370 -0.00010 0.02577 -0.00108 0.02469 2.97840 D11 -2.95812 0.00001 0.02565 -0.00134 0.02431 -2.93381 D12 0.18655 -0.00007 0.02258 -0.00135 0.02123 0.20777 D13 1.69864 -0.00034 -0.00307 0.00017 -0.00290 1.69575 D14 -1.47458 0.00027 -0.00580 -0.00045 -0.00625 -1.48083 D15 -1.82528 -0.00030 -0.01080 0.00040 -0.01040 -1.83568 D16 1.28468 0.00031 -0.01353 -0.00022 -0.01376 1.27092 D17 2.70102 -0.00008 -0.01367 -0.00325 -0.01692 2.68411 D18 -0.46431 0.00016 -0.01796 -0.00334 -0.02130 -0.48561 D19 -0.81475 -0.00008 -0.02065 -0.00320 -0.02385 -0.83860 D20 2.30310 0.00016 -0.02494 -0.00329 -0.02824 2.27486 D21 3.10083 -0.00016 0.00254 -0.00233 0.00021 3.10104 D22 -0.06292 0.00006 -0.00140 -0.00241 -0.00381 -0.06673 D23 3.06244 0.00011 -0.01073 -0.00188 -0.01261 3.04983 D24 -0.07639 0.00004 -0.01348 -0.00189 -0.01538 -0.09177 D25 -3.11876 -0.00006 -0.08205 -0.03128 -0.11332 3.05110 D26 -1.04552 -0.00008 -0.08334 -0.03189 -0.11521 -1.16073 D27 1.08122 -0.00008 -0.08430 -0.03216 -0.11647 0.96475 D28 -1.03296 -0.00009 -0.07730 -0.03092 -0.10820 -1.14116 D29 1.09260 -0.00008 -0.07730 -0.03100 -0.10831 0.98429 D30 -3.10713 -0.00008 -0.07439 -0.03022 -0.10461 3.07145 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.261194 0.001800 NO RMS Displacement 0.065743 0.001200 NO Predicted change in Energy=-1.830763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056849 2.363679 -0.391993 2 6 0 0.837356 1.473532 0.534325 3 6 0 -1.260341 0.839307 0.727761 4 6 0 -1.264282 1.966628 -0.266897 5 1 0 1.136883 1.859470 1.503470 6 1 0 -1.496144 1.055633 1.765350 7 6 0 -1.431960 -0.558760 0.292181 8 6 0 1.580220 0.326454 -0.013893 9 8 0 -1.038627 -1.563063 0.841022 10 8 0 1.573100 -0.154365 -1.123585 11 8 0 -2.168480 -0.600599 -0.869949 12 8 0 2.366920 -0.185748 0.998231 13 6 0 3.098205 -1.404992 0.696770 14 1 0 2.383347 -2.218257 0.531317 15 1 0 3.728344 -1.253007 -0.184745 16 1 0 3.686508 -1.558381 1.607355 17 6 0 -2.378326 -1.915801 -1.454354 18 1 0 -3.053144 -1.696353 -2.288367 19 1 0 -1.416619 -2.310335 -1.798949 20 1 0 -2.832953 -2.584930 -0.717593 21 1 0 0.493436 3.144162 -0.980593 22 1 0 -2.145333 2.315984 -0.766877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503202 0.000000 3 C 2.304897 2.199998 0.000000 4 C 1.385167 2.302604 1.503401 0.000000 5 H 2.239080 1.085313 2.718297 2.985176 0.000000 6 H 2.962584 2.671196 1.085813 2.239129 2.765423 7 C 3.350417 3.055920 1.474373 2.591963 3.730149 8 C 2.571751 1.472474 2.980244 3.293232 2.202062 9 O 4.259072 3.582497 2.415236 3.706362 4.109186 10 O 3.028990 2.437218 3.527499 3.644621 3.338747 11 O 3.737308 3.912679 2.334678 2.787812 4.755047 12 O 3.710624 2.303907 3.779009 4.406688 2.439503 13 C 4.963681 3.663841 4.902526 5.597122 3.892847 14 H 5.221037 4.002425 4.760646 5.608530 4.373398 15 H 5.157832 4.038426 5.486111 5.941305 4.387852 16 H 5.705643 4.296691 5.567217 6.359939 4.265335 17 C 5.037125 5.077700 3.688107 4.210036 5.946266 18 H 5.454553 5.757756 4.329058 4.550143 6.676693 19 H 5.098729 4.984197 4.040907 4.545635 5.900306 20 H 5.739835 5.613340 4.035784 4.835342 6.359670 21 H 1.070613 2.281285 3.362524 2.232828 2.869673 22 H 2.234373 3.361441 2.279853 1.071578 4.016942 6 7 8 9 10 6 H 0.000000 7 C 2.186461 0.000000 8 C 3.627868 3.154444 0.000000 9 O 2.814476 1.210191 3.340586 0.000000 10 O 4.385236 3.346388 1.209401 3.558824 0.000000 11 O 3.184327 1.376501 3.955377 2.265021 3.776622 12 O 4.129499 3.881899 1.380450 3.676882 2.265665 13 C 5.320205 4.626251 2.409818 4.142364 2.683972 14 H 5.224141 4.167456 2.723568 3.497871 2.766741 15 H 6.035558 5.228592 2.671763 4.885933 2.594901 16 H 5.806713 5.378442 3.258450 4.786877 3.727705 17 C 4.469246 2.405733 4.772077 2.681038 4.338874 18 H 5.141041 3.252934 5.543739 3.724126 5.013639 19 H 4.903090 2.727833 4.372656 2.769610 3.747365 20 H 4.604972 2.662290 5.333615 2.587102 5.048344 21 H 3.982535 4.363340 3.170976 5.274795 3.473672 22 H 2.902086 3.145577 4.290101 4.342480 4.478460 11 12 13 14 15 11 O 0.000000 12 O 4.922605 0.000000 13 C 5.553343 1.453345 0.000000 14 H 5.029860 2.085515 1.095353 0.000000 15 H 5.972241 2.095697 1.094186 1.803738 0.000000 16 H 6.429250 1.999116 1.094894 1.814255 1.818413 17 C 1.454414 5.614767 5.905984 5.167968 6.272369 18 H 1.998805 6.516191 6.843612 6.146416 7.114095 19 H 2.086033 5.162679 5.237547 4.458516 5.494928 20 H 2.098168 5.978194 6.210581 5.376245 6.716291 21 H 4.595789 4.302788 5.503923 5.883296 5.516619 22 H 2.918495 5.452953 6.594135 6.538623 6.897583 16 17 18 19 20 16 H 0.000000 17 C 6.803236 0.000000 18 H 7.785794 1.095041 0.000000 19 H 6.181444 1.095118 1.815135 0.000000 20 H 6.997325 1.094183 1.818072 1.802980 0.000000 21 H 6.245565 5.837353 6.141587 5.836913 6.629972 22 H 7.393108 4.293589 4.386103 4.795729 4.949162 21 22 21 H 0.000000 22 H 2.773925 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 -0.156140 2.388709 0.497779 2 6 0 -1.051720 1.457941 -0.271131 3 6 0 0.989697 1.033324 -0.972778 4 6 0 1.128582 2.123762 0.052829 5 1 0 -1.600462 1.844058 -1.124184 6 1 0 0.958145 1.303967 -2.023848 7 6 0 1.376921 -0.355080 -0.662670 8 6 0 -1.545675 0.228378 0.371026 9 8 0 0.954040 -1.374434 -1.159310 10 8 0 -1.239381 -0.284510 1.422587 11 8 0 2.364489 -0.363246 0.296181 12 8 0 -2.499554 -0.324233 -0.459864 13 6 0 -3.033549 -1.616664 -0.064031 14 1 0 -2.232943 -2.362807 -0.109852 15 1 0 -3.451846 -1.553559 0.945071 16 1 0 -3.802286 -1.796563 -0.822630 17 6 0 2.816295 -1.670276 0.746589 18 1 0 3.645375 -1.413966 1.414457 19 1 0 1.998570 -2.165545 1.280739 20 1 0 3.142488 -2.269246 -0.109022 21 1 0 -0.508863 3.104890 1.211140 22 1 0 2.068599 2.539601 0.355690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403555 0.7293177 0.5608334 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 423.8367468782 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003861 -0.001729 -0.003817 Ang= 0.65 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) = -0.141178350224 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9964 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 -0.045300258 -0.023072796 0.016093643 2 6 -0.068181851 -0.010921375 -0.004218220 3 6 0.061107875 0.030213261 -0.014695651 4 6 0.052289189 0.003479708 0.003151614 5 1 -0.000149674 0.000084812 -0.000025152 6 1 0.000297896 0.000118931 -0.000214141 7 6 -0.000724177 0.000349028 -0.000225499 8 6 -0.000128056 0.000336293 -0.000352083 9 8 0.000272507 -0.000091485 0.000163416 10 8 -0.000061394 -0.000023140 0.000205858 11 8 0.000437046 -0.000137266 0.000118180 12 8 0.000013866 -0.000392854 0.000162305 13 6 0.000076541 0.000279375 0.000208763 14 1 -0.000104946 -0.000059849 0.000001310 15 1 0.000066593 -0.000039492 -0.000036528 16 1 0.000141274 -0.000050663 -0.000088706 17 6 -0.000165364 0.000180357 -0.000073767 18 1 -0.000010142 -0.000129913 0.000000477 19 1 0.000127739 0.000026636 -0.000082309 20 1 -0.000047748 -0.000042249 0.000032939 21 1 0.000264248 -0.000194018 -0.000325626 22 1 -0.000221166 0.000086698 0.000199177 ------------------------------------------------------------------- Cartesian Forces: Max 0.068181851 RMS 0.015201064 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 0.064075726 RMS 0.009374374 Search for a local minimum. Step number 22 out of a maximum of 96 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 17 18 19 20 21 22 DE= -2.41D-05 DEPred=-1.83D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.4853D-01 8.5081D-01 Trust test= 1.32D+00 RLast= 2.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00031 0.00187 0.00608 0.00769 0.00988 Eigenvalues --- 0.01530 0.01987 0.02056 0.02680 0.03032 Eigenvalues --- 0.03274 0.04647 0.06229 0.07529 0.10049 Eigenvalues --- 0.10275 0.10296 0.10898 0.10966 0.14897 Eigenvalues --- 0.15404 0.15581 0.15989 0.16000 0.16008 Eigenvalues --- 0.16027 0.16098 0.17245 0.20045 0.22496 Eigenvalues --- 0.24674 0.24899 0.25055 0.25094 0.25274 Eigenvalues --- 0.26646 0.31480 0.31934 0.32463 0.33287 Eigenvalues --- 0.34166 0.34180 0.34298 0.34315 0.34340 Eigenvalues --- 0.34694 0.37740 0.37923 0.38137 0.38250 Eigenvalues --- 0.42016 0.50583 0.51526 1.01641 1.03609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.42644688D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.37540 -2.82873 0.43296 0.50428 0.51610 Iteration 1 RMS(Cart)= 0.03416158 RMS(Int)= 0.00095006 Iteration 2 RMS(Cart)= 0.00098522 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001421 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000404 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000449 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000496 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000542 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000585 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000625 Iteration 9 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84064 -0.01450 -0.00020 0.00026 0.00007 2.84071 R2 2.61759 -0.05486 0.00011 -0.00020 -0.00004 2.61755 R3 2.02316 0.00015 0.00052 -0.00013 0.00038 2.02355 R4 4.15739 -0.06408 0.00000 0.00000 0.00000 4.15739 R5 2.05094 -0.00003 -0.00051 0.00036 -0.00015 2.05079 R6 2.78257 -0.00007 0.00064 -0.00040 0.00025 2.78282 R7 2.84102 -0.01502 -0.00020 0.00026 0.00007 2.84109 R8 2.05189 -0.00025 -0.00018 0.00006 -0.00012 2.05177 R9 2.78616 -0.00011 0.00001 -0.00078 -0.00077 2.78539 R10 2.02499 0.00012 0.00039 -0.00016 0.00023 2.02522 R11 2.28693 0.00024 -0.00001 0.00008 0.00007 2.28700 R12 2.60121 -0.00018 0.00081 -0.00051 0.00030 2.60151 R13 2.28544 -0.00018 -0.00056 0.00015 -0.00041 2.28503 R14 2.60867 0.00039 0.00108 -0.00028 0.00080 2.60948 R15 2.74845 0.00003 -0.00028 -0.00014 -0.00042 2.74803 R16 2.74642 -0.00004 -0.00016 -0.00015 -0.00032 2.74611 R17 2.06992 0.00011 0.00020 -0.00001 0.00018 2.07010 R18 2.06771 0.00006 0.00022 0.00028 0.00050 2.06821 R19 2.06905 0.00001 0.00002 0.00000 0.00002 2.06907 R20 2.06933 -0.00002 -0.00003 0.00000 -0.00004 2.06929 R21 2.06947 0.00013 0.00021 -0.00006 0.00015 2.06962 R22 2.06771 0.00007 0.00039 0.00025 0.00064 2.06835 A1 1.84401 0.00015 0.00000 0.00000 0.00000 1.84402 A2 2.16367 -0.00022 -0.00070 -0.00028 -0.00091 2.16276 A3 2.27517 0.00009 0.00069 0.00028 0.00105 2.27622 A4 1.29721 -0.00014 0.00000 0.00000 0.00000 1.29721 A5 2.07487 -0.00028 -0.00015 -0.00008 -0.00023 2.07464 A6 2.08728 0.00022 0.00046 -0.00006 0.00041 2.08769 A7 2.06036 0.00006 -0.00049 0.00011 -0.00037 2.05999 A8 1.29549 0.00058 0.00000 0.00000 0.00000 1.29549 A9 2.07403 -0.00018 -0.00158 0.00031 -0.00124 2.07278 A10 2.11212 0.00004 0.00199 -0.00028 0.00174 2.11386 A11 2.03304 0.00020 -0.00011 0.00020 0.00011 2.03314 A12 1.84646 -0.00060 0.00000 0.00000 0.00000 1.84646 A13 2.27654 0.00046 0.00088 0.00020 0.00110 2.27764 A14 2.15954 0.00016 -0.00076 -0.00015 -0.00089 2.15864 A15 2.23331 -0.00032 0.00034 -0.00055 -0.00020 2.23312 A16 1.91828 0.00023 -0.00005 0.00012 0.00008 1.91836 A17 2.13125 0.00009 -0.00027 0.00043 0.00017 2.13142 A18 2.27622 0.00002 0.00060 -0.00029 0.00031 2.27653 A19 1.87925 0.00005 -0.00050 -0.00003 -0.00052 1.87872 A20 2.12772 -0.00006 -0.00011 0.00031 0.00021 2.12793 A21 2.03077 0.00019 0.00070 0.00073 0.00143 2.03220 A22 2.03303 0.00017 0.00047 0.00076 0.00123 2.03425 A23 1.90268 -0.00009 -0.00284 -0.00238 -0.00522 1.89746 A24 1.91809 0.00005 0.00295 0.00068 0.00363 1.92172 A25 1.78788 0.00021 0.00081 0.00139 0.00221 1.79009 A26 1.93616 -0.00001 -0.00003 0.00012 0.00008 1.93624 A27 1.95225 0.00000 -0.00025 0.00042 0.00019 1.95244 A28 1.96064 -0.00014 -0.00060 -0.00024 -0.00083 1.95980 A29 1.78619 0.00020 0.00103 0.00135 0.00238 1.78857 A30 1.90235 -0.00011 -0.00294 -0.00232 -0.00526 1.89709 A31 1.92025 0.00001 0.00315 0.00058 0.00373 1.92399 A32 1.95381 -0.00006 -0.00023 0.00022 -0.00001 1.95380 A33 1.95988 -0.00008 -0.00060 -0.00006 -0.00066 1.95922 A34 1.93525 0.00004 -0.00032 0.00022 -0.00010 1.93515 D1 -1.75470 -0.00039 0.00327 0.00197 0.00523 -1.74947 D2 1.76094 -0.00040 0.00384 0.00206 0.00589 1.76683 D3 1.36173 0.00047 0.00955 0.00205 0.01160 1.37334 D4 -1.40582 0.00046 0.01011 0.00213 0.01226 -1.39355 D5 -0.00439 0.00145 0.00000 0.00000 -0.00001 -0.00440 D6 -3.10775 0.00064 -0.00546 -0.00125 -0.00672 -3.11447 D7 -3.11859 0.00052 -0.00686 -0.00007 -0.00692 -3.12551 D8 0.06123 -0.00029 -0.01232 -0.00132 -0.01363 0.04760 D9 -0.16319 -0.00009 -0.00891 0.00975 0.00084 -0.16235 D10 2.97840 -0.00011 -0.01129 0.01049 -0.00080 2.97759 D11 -2.93381 -0.00002 -0.00841 0.00987 0.00146 -2.93235 D12 0.20777 -0.00005 -0.01079 0.01061 -0.00018 0.20760 D13 1.69575 -0.00046 0.00229 0.00080 0.00307 1.69882 D14 -1.48083 0.00029 0.00730 0.00195 0.00925 -1.47158 D15 -1.83568 -0.00026 0.00334 0.00150 0.00484 -1.83085 D16 1.27092 0.00049 0.00836 0.00265 0.01102 1.28194 D17 2.68411 -0.00015 0.00095 0.00977 0.01072 2.69483 D18 -0.48561 0.00019 0.00339 0.00989 0.01329 -0.47232 D19 -0.83860 -0.00004 0.00169 0.01048 0.01215 -0.82645 D20 2.27486 0.00030 0.00412 0.01060 0.01472 2.28958 D21 3.10104 -0.00023 -0.00539 -0.00092 -0.00630 3.09474 D22 -0.06673 0.00007 -0.00307 -0.00083 -0.00391 -0.07065 D23 3.04983 0.00012 0.00215 -0.00156 0.00059 3.05042 D24 -0.09177 0.00010 0.00002 -0.00089 -0.00088 -0.09264 D25 3.05110 -0.00004 -0.04588 -0.02176 -0.06763 2.98347 D26 -1.16073 -0.00005 -0.04688 -0.02184 -0.06873 -1.22946 D27 0.96475 -0.00006 -0.04721 -0.02269 -0.06989 0.89486 D28 -1.14116 -0.00004 -0.04709 -0.02157 -0.06868 -1.20984 D29 0.98429 -0.00008 -0.04713 -0.02251 -0.06963 0.91465 D30 3.07145 -0.00010 -0.04601 -0.02173 -0.06772 3.00372 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.135937 0.001800 NO RMS Displacement 0.034223 0.001200 NO Predicted change in Energy=-1.711458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056528 2.361795 -0.392224 2 6 0 0.833267 1.468617 0.534402 3 6 0 -1.267405 0.844923 0.729789 4 6 0 -1.266444 1.971394 -0.265896 5 1 0 1.130962 1.852479 1.504845 6 1 0 -1.504418 1.064148 1.766426 7 6 0 -1.439943 -0.553619 0.297489 8 6 0 1.576426 0.321496 -0.013679 9 8 0 -1.058418 -1.557514 0.855417 10 8 0 1.572927 -0.156998 -1.124154 11 8 0 -2.158779 -0.596448 -0.875812 12 8 0 2.360154 -0.192551 1.000394 13 6 0 3.092462 -1.411522 0.701129 14 1 0 2.377751 -2.235913 0.603252 15 1 0 3.672736 -1.285723 -0.218262 16 1 0 3.731267 -1.528128 1.582688 17 6 0 -2.360866 -1.911097 -1.463634 18 1 0 -3.078982 -1.704500 -2.264072 19 1 0 -1.403703 -2.271360 -1.855431 20 1 0 -2.761328 -2.602703 -0.715775 21 1 0 0.498337 3.135825 -0.985798 22 1 0 -2.147570 2.327653 -0.761110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503239 0.000000 3 C 2.304911 2.199998 0.000000 4 C 1.385145 2.302617 1.503439 0.000000 5 H 2.238902 1.085234 2.714414 2.982821 0.000000 6 H 2.963143 2.673247 1.085750 2.238317 2.763172 7 C 3.348846 3.051729 1.473965 2.592913 3.722441 8 C 2.572199 1.472605 2.985648 3.296618 2.201877 9 O 4.261537 3.583154 2.414779 3.708613 4.104046 10 O 3.029770 2.437321 3.536727 3.650848 3.338409 11 O 3.727284 3.899428 2.334535 2.786050 4.742064 12 O 3.710898 2.303913 3.782693 4.408896 2.438757 13 C 4.964901 3.664283 4.909257 5.601725 3.891934 14 H 5.245757 4.014189 4.774381 5.633561 4.368330 15 H 5.139223 4.026845 5.462915 5.916636 4.390675 16 H 5.703989 4.298580 5.598708 6.375033 4.265695 17 C 5.024870 5.061334 3.688144 4.207859 5.930366 18 H 5.465345 5.762449 4.329500 4.559628 6.676861 19 H 5.073399 4.970188 4.051315 4.532816 5.892540 20 H 5.717626 5.573124 4.025865 4.833160 6.318997 21 H 1.070816 2.280958 3.362933 2.233519 2.872367 22 H 2.235015 3.361798 2.279465 1.071700 4.013616 6 7 8 9 10 6 H 0.000000 7 C 2.186116 0.000000 8 C 3.634818 3.156126 0.000000 9 O 2.811044 1.210227 3.350882 0.000000 10 O 4.395078 3.354961 1.209184 3.578285 0.000000 11 O 3.188603 1.376660 3.941783 2.265302 3.765690 12 O 4.135338 3.881390 1.380876 3.683853 2.265987 13 C 5.328706 4.630510 2.410948 4.156311 2.685978 14 H 5.226338 4.183107 2.750103 3.511562 2.820206 15 H 6.021943 5.190516 2.649438 4.859061 2.550266 16 H 5.845174 5.416902 3.257735 4.844675 3.723631 17 C 4.474246 2.406741 4.752801 2.683168 4.320514 18 H 5.137079 3.251549 5.553536 3.719610 5.033332 19 H 4.924795 2.754453 4.358454 2.824446 3.723657 20 H 4.602928 2.640362 5.278257 2.541844 4.993397 21 H 3.984672 4.360706 3.166661 5.276456 3.466493 22 H 2.898022 3.150095 4.295517 4.346715 4.488585 11 12 13 14 15 11 O 0.000000 12 O 4.909586 0.000000 13 C 5.543160 1.453178 0.000000 14 H 5.045352 2.081672 1.095450 0.000000 15 H 5.908810 2.098337 1.094450 1.804088 0.000000 16 H 6.450186 2.000696 1.094905 1.814459 1.818133 17 C 1.454193 5.595790 5.888511 5.179963 6.192447 18 H 2.000455 6.521268 6.853100 6.187073 7.067277 19 H 2.082096 5.161764 5.243169 4.510629 5.424208 20 H 2.100890 5.914698 6.139494 5.318317 6.586284 21 H 4.582819 4.299932 5.500326 5.908709 5.496909 22 H 2.926371 5.456547 6.601327 6.570095 6.872200 16 17 18 19 20 16 H 0.000000 17 C 6.822085 0.000000 18 H 7.823565 1.095022 0.000000 19 H 6.224225 1.095196 1.815180 0.000000 20 H 6.970756 1.094524 1.817937 1.803261 0.000000 21 H 6.229079 5.820206 6.153044 5.797557 6.605228 22 H 7.410882 4.301864 4.402804 4.785582 4.968618 21 22 21 H 0.000000 22 H 2.775689 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 -0.143938 2.386845 0.501662 2 6 0 -1.041258 1.459115 -0.268961 3 6 0 0.998968 1.034742 -0.974209 4 6 0 1.140011 2.122075 0.054452 5 1 0 -1.586711 1.847229 -1.123116 6 1 0 0.969471 1.309541 -2.024194 7 6 0 1.378866 -0.356357 -0.669098 8 6 0 -1.541937 0.231608 0.372219 9 8 0 0.959376 -1.371097 -1.178000 10 8 0 -1.241389 -0.282028 1.424823 11 8 0 2.352469 -0.373868 0.304033 12 8 0 -2.496753 -0.316425 -0.461331 13 6 0 -3.039169 -1.606022 -0.068329 14 1 0 -2.257724 -2.365318 -0.181578 15 1 0 -3.397283 -1.564438 0.965038 16 1 0 -3.854443 -1.749873 -0.784884 17 6 0 2.790547 -1.684075 0.758040 18 1 0 3.656574 -1.440734 1.382424 19 1 0 1.983072 -2.142426 1.338862 20 1 0 3.059657 -2.310891 -0.097918 21 1 0 -0.495681 3.097202 1.221605 22 1 0 2.080892 2.539465 0.352897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363270 0.7304041 0.5623552 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 423.8503290715 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000872 0.000448 0.002265 Ang= -0.28 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) = -0.141214507180 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9964 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 -0.045325802 -0.023129112 0.015669621 2 6 -0.068291874 -0.010612779 -0.004058083 3 6 0.061332180 0.029904008 -0.014655630 4 6 0.052218890 0.003555850 0.003361389 5 1 -0.000127950 0.000115906 0.000041437 6 1 0.000242436 0.000091387 -0.000126186 7 6 -0.000579766 0.000252635 -0.000699595 8 6 0.000018339 0.000319265 0.000061583 9 8 0.000209629 -0.000128142 0.000235376 10 8 -0.000082791 -0.000129056 0.000016604 11 8 0.000366474 0.000020424 0.000250667 12 8 -0.000073542 -0.000167004 0.000052153 13 6 -0.000024315 0.000151938 0.000101283 14 1 -0.000028737 -0.000052665 0.000005018 15 1 0.000071966 -0.000041139 -0.000037638 16 1 0.000040413 0.000028687 -0.000100594 17 6 -0.000087808 -0.000017433 -0.000017974 18 1 0.000043833 -0.000039425 0.000066214 19 1 0.000086271 0.000024857 -0.000085779 20 1 -0.000049239 -0.000028096 0.000011833 21 1 0.000120867 -0.000159930 -0.000188593 22 1 -0.000079472 0.000039825 0.000096895 ------------------------------------------------------------------- Cartesian Forces: Max 0.068291874 RMS 0.015201126 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 0.064175074 RMS 0.009386180 Search for a local minimum. Step number 23 out of a maximum of 96 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 DE= -3.62D-05 DEPred=-1.71D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.4270D+00 5.1984D-01 Trust test= 2.11D+00 RLast= 1.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00027 0.00190 0.00248 0.00759 0.00983 Eigenvalues --- 0.01498 0.01895 0.02004 0.02597 0.02934 Eigenvalues --- 0.03261 0.04589 0.05574 0.07646 0.09187 Eigenvalues --- 0.10285 0.10375 0.10876 0.10945 0.13862 Eigenvalues --- 0.15352 0.15531 0.15967 0.15994 0.16010 Eigenvalues --- 0.16025 0.16116 0.16220 0.20533 0.22203 Eigenvalues --- 0.24531 0.24822 0.24932 0.25074 0.25114 Eigenvalues --- 0.25666 0.31241 0.31759 0.32465 0.33890 Eigenvalues --- 0.34176 0.34268 0.34295 0.34316 0.34341 Eigenvalues --- 0.34670 0.37761 0.37817 0.37937 0.38265 Eigenvalues --- 0.41524 0.49596 0.53586 1.01063 1.04009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.44074402D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.30961 0.03338 -4.88184 3.55131 -0.01246 Iteration 1 RMS(Cart)= 0.05627998 RMS(Int)= 0.00218791 Iteration 2 RMS(Cart)= 0.00240998 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00001368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000258 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000289 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000323 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84071 -0.01446 0.00113 0.00016 0.00129 2.84200 R2 2.61755 -0.05497 -0.00060 -0.00015 -0.00070 2.61684 R3 2.02355 0.00004 0.00069 -0.00031 0.00038 2.02393 R4 4.15739 -0.06418 0.00000 0.00000 0.00000 4.15739 R5 2.05079 0.00004 0.00001 0.00036 0.00037 2.05116 R6 2.78282 -0.00016 -0.00099 0.00055 -0.00044 2.78238 R7 2.84109 -0.01492 0.00112 0.00016 0.00129 2.84238 R8 2.05177 -0.00015 -0.00062 -0.00006 -0.00068 2.05109 R9 2.78539 -0.00001 -0.00080 -0.00017 -0.00098 2.78441 R10 2.02522 0.00003 0.00046 -0.00030 0.00016 2.02538 R11 2.28700 0.00028 0.00058 0.00009 0.00067 2.28767 R12 2.60151 -0.00038 0.00012 -0.00147 -0.00135 2.60016 R13 2.28503 0.00004 -0.00055 0.00022 -0.00033 2.28470 R14 2.60948 0.00004 0.00172 -0.00100 0.00072 2.61020 R15 2.74803 0.00007 0.00037 -0.00084 -0.00047 2.74756 R16 2.74611 -0.00004 -0.00001 -0.00087 -0.00088 2.74523 R17 2.07010 0.00006 0.00060 -0.00023 0.00037 2.07047 R18 2.06821 0.00007 0.00079 0.00024 0.00103 2.06924 R19 2.06907 -0.00006 0.00011 -0.00047 -0.00036 2.06871 R20 2.06929 -0.00008 -0.00003 -0.00048 -0.00051 2.06878 R21 2.06962 0.00010 0.00069 -0.00010 0.00059 2.07021 R22 2.06835 0.00004 0.00087 0.00012 0.00100 2.06935 A1 1.84402 0.00014 0.00000 0.00000 0.00000 1.84402 A2 2.16276 -0.00014 -0.00198 0.00031 -0.00171 2.16105 A3 2.27622 0.00001 0.00225 -0.00033 0.00189 2.27811 A4 1.29721 -0.00011 0.00000 0.00000 0.00000 1.29721 A5 2.07464 -0.00026 -0.00255 -0.00022 -0.00278 2.07186 A6 2.08769 0.00017 0.00148 -0.00004 0.00144 2.08913 A7 2.05999 0.00010 -0.00001 0.00053 0.00053 2.06052 A8 1.29549 0.00057 0.00000 0.00000 0.00000 1.29549 A9 2.07278 -0.00005 -0.00202 0.00068 -0.00133 2.07145 A10 2.11386 -0.00015 0.00170 -0.00049 0.00123 2.11509 A11 2.03314 0.00025 0.00308 -0.00018 0.00291 2.03606 A12 1.84646 -0.00059 0.00000 0.00000 0.00000 1.84646 A13 2.27764 0.00036 0.00226 -0.00047 0.00175 2.27938 A14 2.15864 0.00025 -0.00193 0.00052 -0.00146 2.15719 A15 2.23312 -0.00033 -0.00230 -0.00054 -0.00284 2.23028 A16 1.91836 0.00025 0.00159 0.00021 0.00180 1.92016 A17 2.13142 0.00009 0.00084 0.00031 0.00115 2.13257 A18 2.27653 0.00002 0.00051 0.00041 0.00093 2.27746 A19 1.87872 0.00004 -0.00056 -0.00015 -0.00071 1.87802 A20 2.12793 -0.00006 0.00004 -0.00027 -0.00022 2.12771 A21 2.03220 0.00001 0.00293 -0.00111 0.00182 2.03402 A22 2.03425 0.00002 0.00222 -0.00040 0.00182 2.03608 A23 1.89746 0.00002 -0.00527 -0.00122 -0.00649 1.89097 A24 1.92172 0.00007 0.00410 0.00087 0.00497 1.92669 A25 1.79009 0.00002 0.00389 -0.00086 0.00304 1.79313 A26 1.93624 -0.00002 -0.00041 0.00059 0.00017 1.93641 A27 1.95244 0.00001 0.00018 0.00045 0.00066 1.95310 A28 1.95980 -0.00010 -0.00227 0.00003 -0.00224 1.95757 A29 1.78857 0.00002 0.00402 -0.00100 0.00303 1.79160 A30 1.89709 -0.00005 -0.00577 -0.00165 -0.00741 1.88968 A31 1.92399 0.00004 0.00396 0.00079 0.00475 1.92874 A32 1.95380 -0.00003 -0.00078 0.00041 -0.00036 1.95344 A33 1.95922 -0.00004 -0.00134 0.00026 -0.00108 1.95814 A34 1.93515 0.00005 0.00007 0.00097 0.00104 1.93619 D1 -1.74947 -0.00036 0.01296 0.00051 0.01348 -1.73599 D2 1.76683 -0.00040 0.01611 -0.00039 0.01573 1.78256 D3 1.37334 0.00038 0.02849 -0.00010 0.02837 1.40170 D4 -1.39355 0.00033 0.03163 -0.00100 0.03062 -1.36293 D5 -0.00440 0.00121 -0.00002 0.00000 0.00000 -0.00440 D6 -3.11447 0.00062 -0.01124 -0.00183 -0.01307 -3.12754 D7 -3.12551 0.00042 -0.01688 0.00066 -0.01622 3.14145 D8 0.04760 -0.00018 -0.02810 -0.00116 -0.02928 0.01832 D9 -0.16235 -0.00010 -0.02512 0.00004 -0.02507 -0.18742 D10 2.97759 -0.00007 -0.02478 -0.00087 -0.02565 2.95194 D11 -2.93235 -0.00007 -0.02143 -0.00069 -0.02213 -2.95447 D12 0.20760 -0.00004 -0.02110 -0.00161 -0.02271 0.18489 D13 1.69882 -0.00032 0.00701 0.00264 0.00966 1.70848 D14 -1.47158 0.00023 0.01736 0.00429 0.02164 -1.44994 D15 -1.83085 -0.00012 0.01598 0.00263 0.01862 -1.81222 D16 1.28194 0.00043 0.02633 0.00428 0.03060 1.31254 D17 2.69483 -0.00010 0.01862 0.01093 0.02955 2.72438 D18 -0.47232 0.00010 0.02507 0.01018 0.03526 -0.43706 D19 -0.82645 0.00003 0.02634 0.01111 0.03745 -0.78901 D20 2.28958 0.00023 0.03279 0.01036 0.04316 2.33274 D21 3.09474 -0.00015 -0.01350 -0.00021 -0.01371 3.08104 D22 -0.07065 0.00003 -0.00751 -0.00093 -0.00845 -0.07909 D23 3.05042 0.00006 0.00635 -0.00045 0.00590 3.05632 D24 -0.09264 0.00009 0.00664 -0.00127 0.00538 -0.08727 D25 2.98347 -0.00002 -0.07016 -0.01790 -0.08804 2.89543 D26 -1.22946 -0.00007 -0.07149 -0.01866 -0.09017 -1.31963 D27 0.89486 -0.00001 -0.07268 -0.01802 -0.09069 0.80416 D28 -1.20984 -0.00005 -0.07470 -0.01848 -0.09321 -1.30305 D29 0.91465 -0.00002 -0.07608 -0.01799 -0.09407 0.82059 D30 3.00372 -0.00009 -0.07466 -0.01802 -0.09266 2.91106 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.204188 0.001800 NO RMS Displacement 0.056540 0.001200 NO Predicted change in Energy=-3.116203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053073 2.351794 -0.393362 2 6 0 0.819039 1.448622 0.533656 3 6 0 -1.291114 0.862014 0.741352 4 6 0 -1.275459 1.984864 -0.259322 5 1 0 1.115632 1.829708 1.505747 6 1 0 -1.528409 1.089322 1.775804 7 6 0 -1.466332 -0.537493 0.315061 8 6 0 1.556641 0.297817 -0.013578 9 8 0 -1.117987 -1.539617 0.898084 10 8 0 1.539295 -0.192141 -1.118722 11 8 0 -2.134754 -0.583609 -0.886732 12 8 0 2.356005 -0.203859 0.994990 13 6 0 3.093702 -1.419631 0.698217 14 1 0 2.391759 -2.260788 0.711304 15 1 0 3.588442 -1.337701 -0.275196 16 1 0 3.811499 -1.473852 1.522976 17 6 0 -2.316210 -1.898931 -1.479153 18 1 0 -3.070040 -1.712421 -2.250800 19 1 0 -1.360197 -2.216602 -1.909573 20 1 0 -2.663271 -2.614274 -0.726179 21 1 0 0.508636 3.106683 -1.001375 22 1 0 -2.154990 2.360351 -0.743214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503923 0.000000 3 C 2.305181 2.199998 0.000000 4 C 1.384775 2.302887 1.504123 0.000000 5 H 2.237905 1.085428 2.704285 2.976047 0.000000 6 H 2.966513 2.680026 1.085388 2.237792 2.758995 7 C 3.340424 3.035680 1.473447 2.593961 3.699718 8 C 2.573670 1.472371 2.999658 3.305648 2.202164 9 O 4.264070 3.579727 2.412959 3.712998 4.087867 10 O 3.034240 2.437463 3.547159 3.660705 3.339940 11 O 3.694130 3.856469 2.334997 2.780124 4.702453 12 O 3.709768 2.303430 3.808136 4.421689 2.436143 13 C 4.965946 3.664430 4.943114 5.621124 3.888838 14 H 5.288256 4.032955 4.828701 5.693519 4.357957 15 H 5.111279 4.010914 5.448136 5.890435 4.395341 16 H 5.695058 4.298189 5.666028 6.404408 4.263977 17 C 4.986092 5.008722 3.688398 4.201788 5.881319 18 H 5.451766 5.733264 4.329581 4.566884 6.646666 19 H 5.016620 4.914500 4.063257 4.514735 5.845234 20 H 5.670196 5.497344 4.015102 4.826599 6.245845 21 H 1.071016 2.280754 3.363738 2.234304 2.878328 22 H 2.235623 3.362513 2.279305 1.071782 4.004545 6 7 8 9 10 6 H 0.000000 7 C 2.187270 0.000000 8 C 3.653204 3.153428 0.000000 9 O 2.801813 1.210583 3.370597 0.000000 10 O 4.408088 3.347954 1.209009 3.597825 0.000000 11 O 3.202413 1.375944 3.894317 2.265686 3.702121 12 O 4.167812 3.896649 1.381257 3.723205 2.266038 13 C 5.368421 4.660352 2.412226 4.218135 2.687783 14 H 5.265369 4.244009 2.787352 3.587937 2.890499 15 H 6.023222 5.151648 2.621369 4.854671 2.494564 16 H 5.928609 5.494663 3.253336 4.969371 3.712716 17 C 4.488322 2.407283 4.687492 2.686280 4.231780 18 H 5.141977 3.245917 5.518369 3.708887 4.983856 19 H 4.953729 2.789206 4.292440 2.898260 3.623664 20 H 4.611340 2.613401 5.176459 2.486166 4.866455 21 H 3.991493 4.348967 3.156547 5.276547 3.458073 22 H 2.890254 3.160965 4.308436 4.356488 4.505992 11 12 13 14 15 11 O 0.000000 12 O 4.883851 0.000000 13 C 5.527001 1.452712 0.000000 14 H 5.084876 2.076706 1.095646 0.000000 15 H 5.804964 2.101873 1.094994 1.804805 0.000000 16 H 6.477434 2.002527 1.094715 1.814867 1.817061 17 C 1.453946 5.551958 5.851309 5.205191 6.052223 18 H 2.002413 6.500221 6.839162 6.237468 6.955488 19 H 2.076730 5.128136 5.222351 4.576912 5.285138 20 H 2.104450 5.828006 6.049695 5.267318 6.396635 21 H 4.540804 4.284616 5.482581 5.940468 5.455739 22 H 2.947526 5.472258 6.626821 6.644055 6.847017 16 17 18 19 20 16 H 0.000000 17 C 6.836833 0.000000 18 H 7.851999 1.094754 0.000000 19 H 6.251441 1.095508 1.814992 0.000000 20 H 6.948519 1.095051 1.817490 1.804596 0.000000 21 H 6.185673 5.767512 6.131210 5.714431 6.547219 22 H 7.445517 4.325400 4.438198 4.789634 5.000554 21 22 21 H 0.000000 22 H 2.778230 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 -0.104735 2.376078 0.524350 2 6 0 -1.006551 1.461454 -0.257940 3 6 0 1.030798 1.043612 -0.975302 4 6 0 1.177054 2.115541 0.069668 5 1 0 -1.542679 1.863185 -1.111950 6 1 0 1.008204 1.334731 -2.020677 7 6 0 1.386190 -0.356891 -0.686624 8 6 0 -1.524990 0.235254 0.370971 9 8 0 0.975461 -1.354632 -1.235556 10 8 0 -1.222526 -0.301769 1.411079 11 8 0 2.315631 -0.407686 0.326677 12 8 0 -2.502972 -0.278184 -0.458368 13 6 0 -3.075317 -1.557728 -0.076843 14 1 0 -2.344588 -2.342828 -0.300658 15 1 0 -3.335977 -1.557179 0.986674 16 1 0 -3.959402 -1.627697 -0.718636 17 6 0 2.710226 -1.731410 0.780562 18 1 0 3.608827 -1.524559 1.370658 19 1 0 1.901059 -2.138602 1.396662 20 1 0 2.917690 -2.383970 -0.073991 21 1 0 -0.453484 3.066544 1.265097 22 1 0 2.119532 2.533084 0.363117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306404 0.7329512 0.5663784 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 424.0249954797 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.005289 0.001386 0.007655 Ang= -1.08 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) = -0.141254056900 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9964 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 -0.045089460 -0.023261605 0.015030084 2 6 -0.068895934 -0.008755399 -0.003337249 3 6 0.062115915 0.028880001 -0.015511099 4 6 0.051864877 0.003151719 0.003971245 5 1 -0.000029575 0.000030368 0.000046599 6 1 0.000052319 -0.000036181 0.000001529 7 6 -0.000134042 0.000082963 -0.000689920 8 6 0.000124930 0.000215310 0.000383297 9 8 0.000040343 -0.000130836 0.000251107 10 8 -0.000060035 -0.000160912 -0.000207910 11 8 0.000100239 0.000250659 0.000236922 12 8 -0.000151134 0.000146886 -0.000048860 13 6 -0.000048593 -0.000147862 -0.000060842 14 1 0.000091563 0.000021087 -0.000013745 15 1 0.000008070 -0.000041224 -0.000013281 16 1 -0.000016655 0.000045003 0.000004854 17 6 0.000000755 -0.000314118 -0.000021885 18 1 0.000011836 0.000046710 0.000033046 19 1 -0.000001946 0.000008679 -0.000015922 20 1 0.000000327 0.000003422 -0.000040926 21 1 -0.000087406 -0.000017017 0.000053640 22 1 0.000103604 -0.000017651 -0.000050684 ------------------------------------------------------------------- Cartesian Forces: Max 0.068895934 RMS 0.015217829 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 0.064227711 RMS 0.009390250 Search for a local minimum. Step number 24 out of a maximum of 96 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 DE= -3.95D-05 DEPred=-3.12D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4270D+00 7.5758D-01 Trust test= 1.27D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00033 0.00176 0.00196 0.00754 0.00983 Eigenvalues --- 0.01498 0.01875 0.02001 0.02558 0.03000 Eigenvalues --- 0.03254 0.04640 0.05625 0.07567 0.09268 Eigenvalues --- 0.10284 0.10384 0.10858 0.10934 0.13401 Eigenvalues --- 0.15384 0.15534 0.15959 0.15997 0.16011 Eigenvalues --- 0.16024 0.16139 0.16271 0.20518 0.22290 Eigenvalues --- 0.24331 0.24723 0.24922 0.25079 0.25112 Eigenvalues --- 0.25728 0.31274 0.31783 0.32441 0.33863 Eigenvalues --- 0.34176 0.34271 0.34310 0.34318 0.34347 Eigenvalues --- 0.34545 0.37761 0.37858 0.37936 0.38480 Eigenvalues --- 0.41475 0.49477 0.53613 1.00956 1.04246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.40933758D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41619 -0.87391 0.84860 -1.00149 0.61062 Iteration 1 RMS(Cart)= 0.01897631 RMS(Int)= 0.00023013 Iteration 2 RMS(Cart)= 0.00025558 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000379 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000424 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000466 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000507 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84200 -0.01472 0.00053 -0.00039 0.00016 2.84216 R2 2.61684 -0.05490 -0.00028 0.00015 -0.00009 2.61676 R3 2.02393 -0.00008 0.00003 -0.00015 -0.00012 2.02381 R4 4.15739 -0.06423 0.00000 0.00000 0.00000 4.15739 R5 2.05116 0.00004 0.00015 0.00000 0.00014 2.05130 R6 2.78238 -0.00010 -0.00034 -0.00005 -0.00038 2.78199 R7 2.84238 -0.01503 0.00053 -0.00039 0.00016 2.84254 R8 2.05109 -0.00002 -0.00021 -0.00012 -0.00032 2.05076 R9 2.78441 0.00012 0.00008 0.00012 0.00020 2.78461 R10 2.02538 -0.00007 0.00000 -0.00015 -0.00014 2.02523 R11 2.28767 0.00024 0.00025 0.00021 0.00045 2.28812 R12 2.60016 -0.00022 -0.00049 -0.00023 -0.00072 2.59943 R13 2.28470 0.00026 0.00002 0.00023 0.00024 2.28494 R14 2.61020 -0.00017 0.00002 -0.00020 -0.00018 2.61002 R15 2.74756 0.00025 0.00009 0.00063 0.00072 2.74828 R16 2.74523 0.00014 -0.00010 0.00039 0.00029 2.74552 R17 2.07047 -0.00008 0.00009 -0.00030 -0.00021 2.07026 R18 2.06924 0.00001 0.00028 0.00003 0.00031 2.06954 R19 2.06871 -0.00001 -0.00016 0.00012 -0.00004 2.06867 R20 2.06878 -0.00002 -0.00020 0.00007 -0.00013 2.06866 R21 2.07021 0.00000 0.00019 -0.00008 0.00011 2.07031 R22 2.06935 -0.00003 0.00023 -0.00007 0.00016 2.06951 A1 1.84402 0.00010 0.00000 0.00000 0.00000 1.84402 A2 2.16105 0.00001 -0.00034 0.00050 0.00016 2.16121 A3 2.27811 -0.00011 0.00034 -0.00050 -0.00015 2.27796 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07186 -0.00005 -0.00101 0.00013 -0.00089 2.07097 A6 2.08913 0.00001 0.00042 -0.00004 0.00038 2.08952 A7 2.06052 0.00005 0.00036 0.00009 0.00044 2.06097 A8 1.29549 0.00052 0.00000 0.00000 0.00000 1.29549 A9 2.07145 0.00011 -0.00016 0.00068 0.00052 2.07198 A10 2.11509 -0.00018 -0.00022 -0.00045 -0.00067 2.11442 A11 2.03606 0.00008 0.00124 -0.00025 0.00099 2.03705 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27938 0.00021 0.00029 -0.00063 -0.00033 2.27906 A14 2.15719 0.00036 -0.00027 0.00062 0.00035 2.15754 A15 2.23028 -0.00022 -0.00097 -0.00070 -0.00167 2.22861 A16 1.92016 0.00015 0.00064 0.00046 0.00111 1.92127 A17 2.13257 0.00007 0.00034 0.00023 0.00057 2.13315 A18 2.27746 -0.00001 0.00018 -0.00019 0.00000 2.27746 A19 1.87802 0.00004 -0.00008 0.00025 0.00018 1.87820 A20 2.12771 -0.00003 -0.00011 -0.00007 -0.00018 2.12753 A21 2.03402 -0.00005 0.00031 0.00011 0.00042 2.03444 A22 2.03608 -0.00001 0.00029 0.00036 0.00065 2.03673 A23 1.89097 0.00010 -0.00121 -0.00025 -0.00146 1.88952 A24 1.92669 0.00006 0.00133 0.00051 0.00184 1.92853 A25 1.79313 -0.00010 0.00040 -0.00009 0.00030 1.79343 A26 1.93641 -0.00005 0.00000 -0.00022 -0.00022 1.93620 A27 1.95310 0.00000 0.00015 0.00001 0.00016 1.95326 A28 1.95757 0.00000 -0.00064 0.00006 -0.00058 1.95699 A29 1.79160 -0.00010 0.00040 -0.00011 0.00029 1.79189 A30 1.88968 0.00001 -0.00161 -0.00064 -0.00225 1.88742 A31 1.92874 0.00006 0.00125 0.00057 0.00182 1.93056 A32 1.95344 0.00001 -0.00014 0.00015 0.00001 1.95344 A33 1.95814 0.00001 -0.00028 0.00000 -0.00028 1.95786 A34 1.93619 0.00001 0.00036 0.00001 0.00037 1.93655 D1 -1.73599 -0.00015 0.00304 0.00039 0.00342 -1.73257 D2 1.78256 -0.00019 0.00364 -0.00014 0.00351 1.78606 D3 1.40170 0.00013 0.00654 -0.00070 0.00584 1.40754 D4 -1.36293 0.00010 0.00714 -0.00123 0.00592 -1.35701 D5 -0.00440 0.00055 0.00001 0.00000 0.00000 -0.00440 D6 -3.12754 0.00033 -0.00221 0.00063 -0.00159 -3.12912 D7 3.14145 0.00024 -0.00383 0.00119 -0.00264 3.13881 D8 0.01832 0.00002 -0.00605 0.00182 -0.00423 0.01409 D9 -0.18742 -0.00005 -0.01096 0.00366 -0.00730 -0.19472 D10 2.95194 0.00001 -0.01052 0.00433 -0.00619 2.94575 D11 -2.95447 -0.00007 -0.01006 0.00313 -0.00693 -2.96141 D12 0.18489 -0.00001 -0.00962 0.00380 -0.00582 0.17907 D13 1.70848 -0.00007 0.00267 0.00025 0.00292 1.71139 D14 -1.44994 0.00012 0.00469 -0.00034 0.00436 -1.44558 D15 -1.81222 -0.00004 0.00556 0.00014 0.00570 -1.80652 D16 1.31254 0.00016 0.00758 -0.00045 0.00714 1.31969 D17 2.72438 0.00004 0.00549 0.00847 0.01396 2.73834 D18 -0.43706 -0.00001 0.00654 0.00786 0.01439 -0.42267 D19 -0.78901 0.00008 0.00805 0.00855 0.01661 -0.77240 D20 2.33274 0.00004 0.00909 0.00794 0.01704 2.34977 D21 3.08104 0.00000 -0.00370 -0.00054 -0.00424 3.07680 D22 -0.07909 -0.00004 -0.00274 -0.00112 -0.00387 -0.08296 D23 3.05632 -0.00002 0.00115 -0.00027 0.00088 3.05720 D24 -0.08727 0.00003 0.00155 0.00033 0.00188 -0.08539 D25 2.89543 0.00000 -0.02048 -0.00730 -0.02779 2.86764 D26 -1.31963 -0.00004 -0.02115 -0.00746 -0.02861 -1.34824 D27 0.80416 0.00002 -0.02098 -0.00751 -0.02849 0.77568 D28 -1.30305 -0.00003 -0.02190 -0.00790 -0.02980 -1.33285 D29 0.82059 0.00001 -0.02185 -0.00802 -0.02987 0.79072 D30 2.91106 -0.00002 -0.02174 -0.00776 -0.02950 2.88157 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.064316 0.001800 NO RMS Displacement 0.018991 0.001200 NO Predicted change in Energy=-3.558751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050992 2.349434 -0.393900 2 6 0 0.814793 1.444029 0.532863 3 6 0 -1.297701 0.868109 0.746589 4 6 0 -1.278950 1.989250 -0.256072 5 1 0 1.112379 1.825105 1.504738 6 1 0 -1.534001 1.097308 1.780671 7 6 0 -1.473731 -0.531756 0.321454 8 6 0 1.549160 0.291286 -0.014099 9 8 0 -1.138700 -1.533099 0.914042 10 8 0 1.525444 -0.202989 -1.117341 11 8 0 -2.123322 -0.579259 -0.890132 12 8 0 2.353296 -0.207513 0.991968 13 6 0 3.090294 -1.424042 0.695808 14 1 0 2.393623 -2.268089 0.745139 15 1 0 3.556599 -1.358795 -0.292963 16 1 0 3.832135 -1.459076 1.500044 17 6 0 -2.297332 -1.895514 -1.483643 18 1 0 -3.060391 -1.715402 -2.247606 19 1 0 -1.341553 -2.200216 -1.923985 20 1 0 -2.629237 -2.617445 -0.729999 21 1 0 0.508830 3.099631 -1.005886 22 1 0 -2.157669 2.369298 -0.737704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504008 0.000000 3 C 2.305214 2.199998 0.000000 4 C 1.384729 2.302920 1.504206 0.000000 5 H 2.237474 1.085504 2.701688 2.974197 0.000000 6 H 2.967959 2.682177 1.085217 2.238065 2.758469 7 C 3.337329 3.030802 1.473550 2.593636 3.693632 8 C 2.573855 1.472168 3.002664 3.307542 2.202327 9 O 4.266162 3.581162 2.412286 3.714267 4.085806 10 O 3.035167 2.437389 3.548469 3.662283 3.340522 11 O 3.681186 3.840720 2.335676 2.777091 4.688937 12 O 3.709342 2.303338 3.814048 4.424544 2.436051 13 C 4.966281 3.664737 4.950863 5.625561 3.888891 14 H 5.301589 4.039503 4.843719 5.710967 4.355779 15 H 5.103963 4.006909 5.440956 5.881607 4.398086 16 H 5.691117 4.297419 5.683195 6.410778 4.264146 17 C 4.972097 4.990407 3.689284 4.199455 5.865113 18 H 5.444246 5.721019 4.329759 4.567732 6.635306 19 H 4.997965 4.895554 4.067986 4.509709 5.829333 20 H 5.653890 5.472817 4.012778 4.823848 6.223342 21 H 1.070952 2.280872 3.363690 2.234127 2.879570 22 H 2.235347 3.362438 2.279526 1.071706 4.002238 6 7 8 9 10 6 H 0.000000 7 C 2.187875 0.000000 8 C 3.657424 3.150851 0.000000 9 O 2.797561 1.210823 3.378523 0.000000 10 O 4.410153 3.342643 1.209137 3.604632 0.000000 11 O 3.208016 1.375561 3.874585 2.265908 3.675145 12 O 4.175607 3.898828 1.381162 3.735945 2.265954 13 C 5.377568 4.665473 2.412761 4.236025 2.688353 14 H 5.274889 4.260374 2.799992 3.611930 2.913281 15 H 6.020516 5.134756 2.613493 4.851090 2.478120 16 H 5.950568 5.513729 3.250903 5.005804 3.708003 17 C 4.493930 2.407598 4.662312 2.687502 4.196717 18 H 5.144728 3.243235 5.501210 3.704342 4.959311 19 H 4.963384 2.800576 4.267489 2.922429 3.585981 20 H 4.615452 2.605925 5.141228 2.469895 4.820892 21 H 3.993414 4.345038 3.154794 5.278510 3.457343 22 H 2.889487 3.163180 4.310722 4.358356 4.508448 11 12 13 14 15 11 O 0.000000 12 O 4.870381 0.000000 13 C 5.514587 1.452866 0.000000 14 H 5.092058 2.075698 1.095536 0.000000 15 H 5.764182 2.103435 1.095156 1.804711 0.000000 16 H 6.477229 2.002876 1.094692 1.814855 1.816824 17 C 1.454325 5.532300 5.830850 5.206855 5.997858 18 H 2.002911 6.486646 6.824918 6.245659 6.908860 19 H 2.075456 5.111316 5.206441 4.591336 5.230689 20 H 2.106132 5.796428 6.014164 5.246637 6.327698 21 H 4.525025 4.281435 5.479356 5.952390 5.447450 22 H 2.952694 5.475448 6.632157 6.664716 6.837349 16 17 18 19 20 16 H 0.000000 17 C 6.831049 0.000000 18 H 7.849681 1.094686 0.000000 19 H 6.248224 1.095563 1.814988 0.000000 20 H 6.932837 1.095136 1.817334 1.804941 0.000000 21 H 6.172993 5.749284 6.120927 5.688163 6.527521 22 H 7.452632 4.331807 4.447413 4.791009 5.008996 21 22 21 H 0.000000 22 H 2.777684 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 -0.090803 2.372976 0.532279 2 6 0 -0.995348 1.463887 -0.253466 3 6 0 1.040218 1.046549 -0.976161 4 6 0 1.189822 2.112781 0.074269 5 1 0 -1.529282 1.871066 -1.106365 6 1 0 1.019199 1.342356 -2.020073 7 6 0 1.387336 -0.357111 -0.692260 8 6 0 -1.518581 0.237544 0.370704 9 8 0 0.981591 -1.348688 -1.256387 10 8 0 -1.214197 -0.307838 1.406041 11 8 0 2.299731 -0.419454 0.335269 12 8 0 -2.503304 -0.265276 -0.457005 13 6 0 -3.083194 -1.542960 -0.080082 14 1 0 -2.370427 -2.333390 -0.339662 15 1 0 -3.312541 -1.559035 0.990669 16 1 0 -3.986931 -1.589363 -0.696083 17 6 0 2.678925 -1.748267 0.788623 18 1 0 3.585898 -1.553854 1.369949 19 1 0 1.868599 -2.139660 1.413477 20 1 0 2.868501 -2.407408 -0.065143 21 1 0 -0.436891 3.058584 1.278673 22 1 0 2.133062 2.528354 0.367783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277431 0.7349742 0.5683566 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 424.1432668682 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001823 0.000519 0.002615 Ang= -0.37 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) = -0.141258565554 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9964 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 -0.045112557 -0.023199724 0.015005098 2 6 -0.069014401 -0.008163871 -0.003004455 3 6 0.062252671 0.028406326 -0.016016850 4 6 0.051864069 0.003039799 0.004010029 5 1 0.000014759 -0.000006224 0.000038538 6 1 0.000004519 -0.000057354 0.000030252 7 6 -0.000066604 -0.000007221 -0.000374640 8 6 0.000072294 0.000022566 0.000217284 9 8 -0.000002146 -0.000033451 0.000119105 10 8 -0.000012746 -0.000074355 -0.000114101 11 8 0.000056591 0.000070288 0.000162820 12 8 -0.000059511 0.000053627 -0.000085133 13 6 -0.000013583 -0.000071791 -0.000024955 14 1 0.000032889 0.000044966 -0.000006475 15 1 -0.000022483 0.000007101 0.000002290 16 1 -0.000009265 0.000018288 0.000019260 17 6 0.000003158 -0.000157368 -0.000011393 18 1 0.000002588 0.000032566 0.000010123 19 1 -0.000008285 0.000032625 0.000017653 20 1 0.000011793 0.000043938 -0.000011587 21 1 -0.000060359 0.000017708 0.000060138 22 1 0.000066609 -0.000018440 -0.000043003 ------------------------------------------------------------------- Cartesian Forces: Max 0.069014401 RMS 0.015221388 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 0.064184030 RMS 0.009383105 Search for a local minimum. Step number 25 out of a maximum of 96 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 DE= -4.51D-06 DEPred=-3.56D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 1.4270D+00 2.4163D-01 Trust test= 1.27D+00 RLast= 8.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00041 0.00152 0.00194 0.00706 0.00982 Eigenvalues --- 0.01505 0.01868 0.01995 0.02555 0.02931 Eigenvalues --- 0.03250 0.04611 0.05658 0.07492 0.09220 Eigenvalues --- 0.10275 0.10407 0.10847 0.10924 0.13348 Eigenvalues --- 0.15350 0.15532 0.15943 0.15996 0.16009 Eigenvalues --- 0.16024 0.16098 0.16608 0.19616 0.22262 Eigenvalues --- 0.23678 0.24698 0.24924 0.25077 0.25113 Eigenvalues --- 0.25569 0.31294 0.31714 0.32379 0.33732 Eigenvalues --- 0.34176 0.34260 0.34277 0.34317 0.34335 Eigenvalues --- 0.34500 0.37538 0.37804 0.37942 0.38164 Eigenvalues --- 0.41476 0.49366 0.52198 1.00667 1.03103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.39744277D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36165 -0.34788 -0.23930 0.19638 0.02914 Iteration 1 RMS(Cart)= 0.00579096 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000358 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000403 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000450 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000496 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000539 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000578 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84216 -0.01474 0.00009 -0.00016 -0.00005 2.84211 R2 2.61676 -0.05484 -0.00005 0.00002 0.00003 2.61679 R3 2.02381 -0.00005 -0.00013 -0.00004 -0.00017 2.02364 R4 4.15739 -0.06418 0.00000 0.00000 0.00000 4.15739 R5 2.05130 0.00004 0.00011 0.00005 0.00016 2.05147 R6 2.78199 -0.00001 -0.00023 0.00015 -0.00008 2.78191 R7 2.84254 -0.01503 0.00009 -0.00016 -0.00005 2.84248 R8 2.05076 0.00002 -0.00012 0.00003 -0.00008 2.05068 R9 2.78461 0.00004 0.00021 0.00002 0.00023 2.78484 R10 2.02523 -0.00004 -0.00010 -0.00004 -0.00015 2.02508 R11 2.28812 0.00009 0.00017 0.00004 0.00021 2.28834 R12 2.59943 -0.00018 -0.00040 -0.00026 -0.00065 2.59878 R13 2.28494 0.00013 0.00018 0.00005 0.00023 2.28517 R14 2.61002 -0.00013 -0.00023 -0.00006 -0.00029 2.60973 R15 2.74828 0.00004 0.00036 -0.00006 0.00030 2.74857 R16 2.74552 0.00000 0.00016 -0.00011 0.00005 2.74556 R17 2.07026 -0.00006 -0.00010 -0.00012 -0.00022 2.07004 R18 2.06954 -0.00001 0.00000 -0.00005 -0.00005 2.06950 R19 2.06867 0.00001 -0.00002 0.00008 0.00006 2.06873 R20 2.06866 0.00000 -0.00004 0.00005 0.00001 2.06867 R21 2.07031 -0.00002 0.00003 -0.00007 -0.00004 2.07027 R22 2.06951 -0.00004 -0.00009 -0.00011 -0.00020 2.06930 A1 1.84402 0.00010 0.00000 0.00000 0.00000 1.84401 A2 2.16121 -0.00001 0.00022 0.00007 0.00030 2.16152 A3 2.27796 -0.00009 -0.00025 -0.00007 -0.00030 2.27765 A4 1.29721 -0.00004 0.00000 0.00000 0.00000 1.29721 A5 2.07097 0.00001 -0.00039 0.00021 -0.00017 2.07080 A6 2.08952 0.00000 0.00010 0.00009 0.00019 2.08970 A7 2.06097 -0.00001 0.00027 -0.00028 -0.00001 2.06096 A8 1.29549 0.00051 0.00000 0.00000 0.00000 1.29549 A9 2.07198 0.00009 0.00047 0.00033 0.00080 2.07278 A10 2.11442 -0.00006 -0.00065 0.00014 -0.00051 2.11392 A11 2.03705 -0.00003 0.00045 -0.00051 -0.00005 2.03700 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27906 0.00023 -0.00033 -0.00011 -0.00042 2.27863 A14 2.15754 0.00033 0.00030 0.00010 0.00041 2.15795 A15 2.22861 -0.00011 -0.00069 -0.00032 -0.00100 2.22760 A16 1.92127 0.00006 0.00047 0.00014 0.00060 1.92187 A17 2.13315 0.00005 0.00022 0.00018 0.00039 2.13354 A18 2.27746 0.00001 -0.00004 0.00010 0.00006 2.27752 A19 1.87820 0.00000 0.00018 -0.00007 0.00011 1.87830 A20 2.12753 -0.00001 -0.00013 -0.00003 -0.00017 2.12736 A21 2.03444 -0.00006 -0.00015 -0.00006 -0.00021 2.03423 A22 2.03673 -0.00002 -0.00001 0.00008 0.00007 2.03680 A23 1.88952 0.00000 0.00077 -0.00039 0.00038 1.88990 A24 1.92853 -0.00002 -0.00028 -0.00024 -0.00051 1.92801 A25 1.79343 -0.00003 -0.00034 0.00022 -0.00012 1.79332 A26 1.93620 0.00000 -0.00011 0.00004 -0.00007 1.93612 A27 1.95326 0.00001 0.00003 0.00011 0.00014 1.95340 A28 1.95699 0.00003 -0.00007 0.00024 0.00017 1.95716 A29 1.79189 -0.00004 -0.00040 0.00014 -0.00026 1.79163 A30 1.88742 -0.00003 0.00048 -0.00046 0.00001 1.88743 A31 1.93056 -0.00002 -0.00033 -0.00028 -0.00061 1.92995 A32 1.95344 0.00003 -0.00003 0.00019 0.00016 1.95361 A33 1.95786 0.00003 0.00004 0.00021 0.00026 1.95812 A34 1.93655 0.00003 0.00020 0.00016 0.00036 1.93691 D1 -1.73257 -0.00009 0.00047 -0.00057 -0.00010 -1.73267 D2 1.78606 -0.00010 0.00046 -0.00058 -0.00012 1.78594 D3 1.40754 0.00007 0.00030 -0.00124 -0.00094 1.40660 D4 -1.35701 0.00006 0.00029 -0.00126 -0.00096 -1.35798 D5 -0.00440 0.00036 0.00000 0.00000 0.00000 -0.00440 D6 -3.12912 0.00020 0.00066 0.00014 0.00079 -3.12833 D7 3.13881 0.00019 0.00018 0.00073 0.00092 3.13973 D8 0.01409 0.00003 0.00083 0.00087 0.00171 0.01580 D9 -0.19472 -0.00001 -0.00398 -0.00162 -0.00560 -0.20032 D10 2.94575 0.00000 -0.00313 -0.00197 -0.00510 2.94065 D11 -2.96141 -0.00002 -0.00385 -0.00173 -0.00558 -2.96699 D12 0.17907 -0.00002 -0.00300 -0.00209 -0.00508 0.17398 D13 1.71139 -0.00006 0.00058 -0.00053 0.00004 1.71144 D14 -1.44558 0.00009 -0.00003 -0.00066 -0.00069 -1.44627 D15 -1.80652 -0.00007 0.00153 -0.00076 0.00077 -1.80575 D16 1.31969 0.00008 0.00092 -0.00088 0.00004 1.31973 D17 2.73834 0.00003 0.00353 0.00179 0.00532 2.74366 D18 -0.42267 -0.00001 0.00331 0.00150 0.00481 -0.41786 D19 -0.77240 0.00005 0.00448 0.00174 0.00621 -0.76619 D20 2.34977 0.00000 0.00426 0.00145 0.00571 2.35548 D21 3.07680 0.00002 -0.00031 -0.00018 -0.00048 3.07631 D22 -0.08296 -0.00003 -0.00052 -0.00045 -0.00097 -0.08393 D23 3.05720 0.00000 0.00063 0.00044 0.00107 3.05827 D24 -0.08539 0.00000 0.00140 0.00012 0.00152 -0.08387 D25 2.86764 0.00000 0.00729 -0.00082 0.00647 2.87411 D26 -1.34824 0.00000 0.00727 -0.00073 0.00653 -1.34171 D27 0.77568 0.00000 0.00761 -0.00101 0.00661 0.78229 D28 -1.33285 0.00000 0.00658 -0.00098 0.00560 -1.32725 D29 0.79072 -0.00001 0.00676 -0.00133 0.00544 0.79616 D30 2.88157 0.00000 0.00638 -0.00104 0.00533 2.88690 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.022473 0.001800 NO RMS Displacement 0.005787 0.001200 NO Predicted change in Energy=-2.958510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050416 2.348279 -0.393995 2 6 0 0.813724 1.442362 0.532628 3 6 0 -1.299363 0.869346 0.748290 4 6 0 -1.279909 1.989920 -0.254947 5 1 0 1.112596 1.823775 1.504071 6 1 0 -1.534496 1.098538 1.782593 7 6 0 -1.476663 -0.530499 0.323182 8 6 0 1.546075 0.288244 -0.014017 9 8 0 -1.146460 -1.531650 0.919023 10 8 0 1.517098 -0.210030 -1.115464 11 8 0 -2.120799 -0.578098 -0.890919 12 8 0 2.355192 -0.206897 0.989650 13 6 0 3.092472 -1.423272 0.693443 14 1 0 2.396298 -2.267604 0.742274 15 1 0 3.558711 -1.357293 -0.295281 16 1 0 3.834229 -1.458116 1.497809 17 6 0 -2.294078 -1.894892 -1.483833 18 1 0 -3.048499 -1.712840 -2.255879 19 1 0 -1.335074 -2.204334 -1.913676 20 1 0 -2.636764 -2.613466 -0.731964 21 1 0 0.508363 3.098072 -1.006239 22 1 0 -2.158110 2.370710 -0.736764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503979 0.000000 3 C 2.305203 2.199998 0.000000 4 C 1.384745 2.302909 1.504178 0.000000 5 H 2.237406 1.085589 2.701792 2.974193 0.000000 6 H 2.968389 2.682306 1.085172 2.238514 2.758738 7 C 3.336716 3.030168 1.473674 2.593349 3.693421 8 C 2.573931 1.472123 3.002550 3.307557 2.202351 9 O 4.267362 3.582788 2.411910 3.714495 4.087112 10 O 3.035889 2.437487 3.545572 3.661082 3.340951 11 O 3.677606 3.836687 2.335991 2.776017 4.686129 12 O 3.708826 2.303269 3.817371 4.425945 2.435632 13 C 4.966007 3.664753 4.954524 5.627348 3.888488 14 H 5.301005 4.038855 4.847515 5.712746 4.355182 15 H 5.103836 4.007301 5.444983 5.883682 4.397766 16 H 5.690765 4.297418 5.686178 6.412138 4.263582 17 C 4.968793 4.986162 3.689558 4.198865 5.861867 18 H 5.437148 5.713828 4.330380 4.565312 6.630202 19 H 4.995528 4.888776 4.066306 4.510676 5.822177 20 H 5.652793 5.473098 4.013698 4.822838 6.224681 21 H 1.070863 2.280949 3.363550 2.233911 2.879338 22 H 2.235080 3.362288 2.279678 1.071628 4.002249 6 7 8 9 10 6 H 0.000000 7 C 2.187918 0.000000 8 C 3.657089 3.149760 0.000000 9 O 2.795392 1.210935 3.381172 0.000000 10 O 4.407188 3.336916 1.209257 3.602826 0.000000 11 O 3.209754 1.375215 3.868523 2.265941 3.663357 12 O 4.178826 3.902820 1.381007 3.744532 2.265815 13 C 5.380948 4.670239 2.412702 4.246313 2.688104 14 H 5.278666 4.265325 2.797716 3.622706 2.908229 15 H 6.024071 5.140144 2.614882 4.862466 2.481350 16 H 5.953216 5.517771 3.251313 5.014744 3.708910 17 C 4.495234 2.407289 4.655451 2.687506 4.183243 18 H 5.148331 3.243479 5.490027 3.705480 4.940006 19 H 4.960961 2.797375 4.257073 2.917578 3.570613 20 H 4.617030 2.607282 5.141158 2.473275 4.814368 21 H 3.993619 4.344446 3.155390 5.280094 3.460204 22 H 2.890411 3.163048 4.310454 4.358152 4.506749 11 12 13 14 15 11 O 0.000000 12 O 4.869170 0.000000 13 C 5.513865 1.452890 0.000000 14 H 5.091750 2.075909 1.095417 0.000000 15 H 5.763572 2.103074 1.095130 1.804548 0.000000 16 H 6.476327 2.002829 1.094725 1.814869 1.816934 17 C 1.454483 5.530204 5.829055 5.205199 5.996400 18 H 2.002844 6.480833 6.818641 6.240393 6.901129 19 H 2.075582 5.102658 5.197143 4.580526 5.223583 20 H 2.105756 5.803029 6.022664 5.255921 6.336606 21 H 4.521063 4.279856 5.478055 5.950805 5.446132 22 H 2.953070 5.476720 6.633883 6.666645 6.839222 16 17 18 19 20 16 H 0.000000 17 C 6.829137 0.000000 18 H 7.843915 1.094691 0.000000 19 H 6.238331 1.095540 1.815073 0.000000 20 H 6.941215 1.095029 1.817407 1.805056 0.000000 21 H 6.171749 5.745560 6.112098 5.686581 6.526002 22 H 7.453949 4.332662 4.447009 4.795158 5.007109 21 22 21 H 0.000000 22 H 2.777004 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 -0.088461 2.371638 0.535478 2 6 0 -0.993223 1.464122 -0.251779 3 6 0 1.042158 1.048014 -0.975708 4 6 0 1.192061 2.112221 0.076691 5 1 0 -1.527353 1.873181 -1.103764 6 1 0 1.020884 1.344957 -2.019245 7 6 0 1.388547 -0.356303 -0.693530 8 6 0 -1.516400 0.236529 0.369872 9 8 0 0.985758 -1.346032 -1.263232 10 8 0 -1.208341 -0.313953 1.401556 11 8 0 2.295601 -0.421581 0.338076 12 8 0 -2.505823 -0.260899 -0.455227 13 6 0 -3.087826 -1.538131 -0.079940 14 1 0 -2.376294 -2.329527 -0.339462 15 1 0 -3.317744 -1.554388 0.990660 16 1 0 -3.991258 -1.582470 -0.696598 17 6 0 2.672029 -1.751951 0.789670 18 1 0 3.572300 -1.558431 1.381625 19 1 0 1.855591 -2.147417 1.403871 20 1 0 2.871906 -2.406378 -0.065234 21 1 0 -0.434083 3.056420 1.282718 22 1 0 2.135180 2.526940 0.371516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278296 0.7351441 0.5686638 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 424.1753683896 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000793 0.000140 0.000516 Ang= -0.11 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) = -0.141259314791 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9964 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 -0.045169519 -0.023120922 0.015098642 2 6 -0.069011293 -0.008050406 -0.002894844 3 6 0.062277237 0.028247881 -0.016191945 4 6 0.051912564 0.002981960 0.003971590 5 1 0.000015426 -0.000018191 0.000005997 6 1 -0.000006626 -0.000026564 0.000017557 7 6 -0.000024623 -0.000030446 -0.000065626 8 6 0.000009290 -0.000028374 -0.000007715 9 8 -0.000009212 0.000001948 0.000026371 10 8 0.000011185 0.000003493 0.000014583 11 8 -0.000012141 0.000045035 0.000024844 12 8 0.000006241 0.000030690 0.000024249 13 6 -0.000002137 -0.000020825 -0.000039660 14 1 0.000008205 -0.000002072 0.000002061 15 1 -0.000005215 -0.000006555 -0.000000811 16 1 -0.000020594 0.000020853 0.000005977 17 6 0.000016405 -0.000061853 0.000010210 18 1 0.000008749 0.000025547 0.000012400 19 1 -0.000007560 -0.000001444 -0.000003918 20 1 0.000005075 -0.000000709 -0.000006464 21 1 -0.000014234 0.000021004 0.000021929 22 1 0.000012778 -0.000010051 -0.000025428 ------------------------------------------------------------------- Cartesian Forces: Max 0.069011293 RMS 0.015223964 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 0.064160906 RMS 0.009379390 Search for a local minimum. Step number 26 out of a maximum of 96 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 DE= -7.49D-07 DEPred=-2.96D-07 R= 2.53D+00 Trust test= 2.53D+00 RLast= 2.17D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00183 0.00203 0.00514 0.00983 Eigenvalues --- 0.01488 0.01875 0.01978 0.02553 0.02688 Eigenvalues --- 0.03247 0.04546 0.05407 0.07631 0.08964 Eigenvalues --- 0.10266 0.10448 0.10875 0.10915 0.13754 Eigenvalues --- 0.14852 0.15531 0.15697 0.15984 0.16003 Eigenvalues --- 0.16016 0.16046 0.16831 0.19058 0.22327 Eigenvalues --- 0.23058 0.24770 0.24921 0.25073 0.25101 Eigenvalues --- 0.25304 0.31147 0.31659 0.32357 0.33715 Eigenvalues --- 0.34158 0.34178 0.34292 0.34313 0.34333 Eigenvalues --- 0.34516 0.37286 0.37818 0.37945 0.38214 Eigenvalues --- 0.41442 0.48851 0.50559 1.00623 1.03067 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.39315982D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88146 0.44163 -0.40389 0.07257 0.00823 Iteration 1 RMS(Cart)= 0.00383285 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000389 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000434 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000478 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000520 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84211 -0.01473 -0.00005 -0.00005 -0.00008 2.84203 R2 2.61679 -0.05482 0.00003 -0.00004 0.00004 2.61683 R3 2.02364 0.00000 -0.00005 0.00000 -0.00005 2.02358 R4 4.15739 -0.06416 0.00000 0.00000 0.00000 4.15739 R5 2.05147 0.00000 0.00000 0.00004 0.00004 2.05150 R6 2.78191 0.00001 -0.00008 0.00010 0.00002 2.78193 R7 2.84248 -0.01503 -0.00005 -0.00005 -0.00008 2.84240 R8 2.05068 0.00001 -0.00004 0.00006 0.00002 2.05070 R9 2.78484 0.00002 0.00012 0.00003 0.00015 2.78499 R10 2.02508 0.00000 -0.00004 0.00000 -0.00004 2.02504 R11 2.28834 0.00001 0.00007 -0.00002 0.00004 2.28838 R12 2.59878 -0.00004 -0.00005 -0.00016 -0.00020 2.59858 R13 2.28517 -0.00001 0.00008 -0.00002 0.00007 2.28523 R14 2.60973 -0.00002 -0.00009 -0.00006 -0.00015 2.60958 R15 2.74857 0.00003 0.00024 -0.00010 0.00014 2.74871 R16 2.74556 0.00000 0.00016 -0.00011 0.00005 2.74561 R17 2.07004 0.00000 -0.00007 0.00000 -0.00008 2.06996 R18 2.06950 0.00000 0.00002 0.00000 0.00002 2.06951 R19 2.06873 -0.00001 0.00001 -0.00003 -0.00002 2.06871 R20 2.06867 -0.00001 0.00000 -0.00004 -0.00004 2.06863 R21 2.07027 0.00000 -0.00001 -0.00004 -0.00005 2.07023 R22 2.06930 -0.00001 -0.00001 -0.00001 -0.00002 2.06928 A1 1.84401 0.00010 0.00000 0.00000 0.00000 1.84402 A2 2.16152 -0.00004 0.00016 -0.00002 0.00015 2.16167 A3 2.27765 -0.00006 -0.00017 0.00002 -0.00015 2.27750 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07080 0.00002 -0.00004 0.00020 0.00016 2.07096 A6 2.08970 0.00000 -0.00002 0.00003 0.00001 2.08971 A7 2.06096 -0.00002 0.00010 -0.00022 -0.00012 2.06085 A8 1.29549 0.00051 0.00000 0.00000 0.00000 1.29549 A9 2.07278 0.00002 0.00019 0.00014 0.00034 2.07311 A10 2.11392 0.00003 -0.00027 0.00020 -0.00007 2.11384 A11 2.03700 -0.00005 0.00009 -0.00035 -0.00026 2.03674 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27863 0.00027 -0.00021 0.00001 -0.00020 2.27844 A14 2.15795 0.00030 0.00019 -0.00001 0.00018 2.15813 A15 2.22760 -0.00003 -0.00019 -0.00009 -0.00028 2.22732 A16 1.92187 0.00003 0.00014 0.00002 0.00016 1.92203 A17 2.13354 0.00001 0.00004 0.00007 0.00011 2.13365 A18 2.27752 0.00001 -0.00008 0.00008 -0.00001 2.27751 A19 1.87830 -0.00001 0.00011 -0.00007 0.00003 1.87834 A20 2.12736 -0.00001 -0.00002 0.00000 -0.00002 2.12734 A21 2.03423 -0.00003 0.00000 -0.00015 -0.00015 2.03409 A22 2.03680 -0.00004 0.00004 -0.00016 -0.00012 2.03668 A23 1.88990 0.00001 0.00005 -0.00040 -0.00035 1.88955 A24 1.92801 0.00001 0.00022 0.00015 0.00037 1.92838 A25 1.79332 -0.00005 -0.00015 -0.00010 -0.00025 1.79306 A26 1.93612 0.00000 -0.00008 0.00009 0.00001 1.93614 A27 1.95340 0.00000 -0.00002 0.00007 0.00005 1.95345 A28 1.95716 0.00002 -0.00002 0.00016 0.00015 1.95731 A29 1.79163 -0.00005 -0.00014 -0.00014 -0.00028 1.79135 A30 1.88743 0.00001 -0.00009 -0.00038 -0.00046 1.88697 A31 1.92995 0.00002 0.00024 0.00015 0.00039 1.93034 A32 1.95361 0.00000 0.00001 0.00009 0.00011 1.95371 A33 1.95812 0.00001 -0.00003 0.00013 0.00011 1.95822 A34 1.93691 0.00000 -0.00001 0.00010 0.00010 1.93701 D1 -1.73267 -0.00008 -0.00001 -0.00080 -0.00082 -1.73349 D2 1.78594 -0.00007 -0.00017 -0.00077 -0.00094 1.78500 D3 1.40660 0.00008 -0.00039 -0.00150 -0.00189 1.40471 D4 -1.35798 0.00008 -0.00055 -0.00147 -0.00202 -1.35999 D5 -0.00440 0.00036 0.00000 0.00000 0.00000 -0.00440 D6 -3.12833 0.00018 0.00050 0.00057 0.00108 -3.12726 D7 3.13973 0.00019 0.00041 0.00076 0.00117 3.14090 D8 0.01580 0.00001 0.00091 0.00133 0.00225 0.01805 D9 -0.20032 0.00000 0.00032 -0.00053 -0.00020 -0.20053 D10 2.94065 -0.00001 0.00069 -0.00102 -0.00033 2.94032 D11 -2.96699 0.00000 0.00020 -0.00059 -0.00039 -2.96738 D12 0.17398 -0.00001 0.00056 -0.00107 -0.00051 0.17347 D13 1.71144 -0.00008 0.00013 -0.00076 -0.00063 1.71081 D14 -1.44627 0.00008 -0.00034 -0.00128 -0.00162 -1.44789 D15 -1.80575 -0.00010 0.00021 -0.00089 -0.00068 -1.80643 D16 1.31973 0.00007 -0.00026 -0.00141 -0.00167 1.31806 D17 2.74366 0.00001 0.00141 -0.00079 0.00062 2.74428 D18 -0.41786 0.00000 0.00112 -0.00100 0.00012 -0.41773 D19 -0.76619 0.00001 0.00150 -0.00081 0.00069 -0.76550 D20 2.35548 -0.00001 0.00122 -0.00102 0.00019 2.35568 D21 3.07631 0.00000 -0.00015 -0.00044 -0.00059 3.07573 D22 -0.08393 -0.00002 -0.00042 -0.00064 -0.00106 -0.08499 D23 3.05827 0.00000 -0.00032 -0.00041 -0.00073 3.05754 D24 -0.08387 -0.00001 0.00000 -0.00084 -0.00084 -0.08472 D25 2.87411 0.00000 -0.00207 -0.00427 -0.00635 2.86776 D26 -1.34171 -0.00001 -0.00217 -0.00440 -0.00657 -1.34827 D27 0.78229 0.00000 -0.00208 -0.00442 -0.00651 0.77578 D28 -1.32725 -0.00001 -0.00219 -0.00418 -0.00638 -1.33363 D29 0.79616 0.00000 -0.00212 -0.00424 -0.00636 0.78980 D30 2.88690 0.00000 -0.00212 -0.00404 -0.00616 2.88074 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016237 0.001800 NO RMS Displacement 0.003834 0.001200 NO Predicted change in Energy=-4.067616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050784 2.348654 -0.393664 2 6 0 0.813990 1.442827 0.533059 3 6 0 -1.299014 0.869191 0.747876 4 6 0 -1.279512 1.989900 -0.255147 5 1 0 1.113159 1.824274 1.504419 6 1 0 -1.533962 1.097895 1.782342 7 6 0 -1.476642 -0.530593 0.322435 8 6 0 1.545883 0.288301 -0.013365 9 8 0 -1.146939 -1.531790 0.918520 10 8 0 1.516379 -0.210444 -1.114624 11 8 0 -2.120762 -0.577995 -0.891560 12 8 0 2.355347 -0.206499 0.990085 13 6 0 3.091472 -1.423695 0.694255 14 1 0 2.395813 -2.267914 0.750866 15 1 0 3.551760 -1.361830 -0.297529 16 1 0 3.837922 -1.454785 1.494408 17 6 0 -2.293483 -1.894795 -1.484801 18 1 0 -3.052896 -1.713993 -2.252202 19 1 0 -1.335916 -2.200364 -1.920519 20 1 0 -2.629489 -2.615476 -0.731951 21 1 0 0.508485 3.099328 -1.004963 22 1 0 -2.157418 2.370059 -0.737954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503935 0.000000 3 C 2.305185 2.199998 0.000000 4 C 1.384767 2.302891 1.504135 0.000000 5 H 2.237484 1.085608 2.702429 2.974622 0.000000 6 H 2.968303 2.681896 1.085185 2.238700 2.759007 7 C 3.337048 3.030800 1.473753 2.593326 3.694530 8 C 2.573908 1.472134 3.001726 3.307076 2.202301 9 O 4.267812 3.583598 2.411837 3.714481 4.088335 10 O 3.035907 2.437522 3.544143 3.660221 3.340965 11 O 3.678150 3.837451 2.336100 2.776113 4.687201 12 O 3.708716 2.303243 3.817084 4.425716 2.435489 13 C 4.965881 3.664677 4.953441 5.626677 3.888366 14 H 5.303001 4.039704 4.846978 5.713936 4.354199 15 H 5.102329 4.006415 5.440619 5.880227 4.398300 16 H 5.689760 4.297035 5.687379 6.412092 4.263409 17 C 4.969208 4.986769 3.689639 4.198933 5.862774 18 H 5.439862 5.716293 4.330059 4.566393 6.632311 19 H 4.994777 4.890295 4.067415 4.509430 5.824593 20 H 5.651627 5.470614 4.012849 4.822786 6.222551 21 H 1.070834 2.280973 3.363481 2.233828 2.878956 22 H 2.234983 3.362216 2.279726 1.071607 4.002848 6 7 8 9 10 6 H 0.000000 7 C 2.187826 0.000000 8 C 3.655879 3.149446 0.000000 9 O 2.794855 1.210958 3.381188 0.000000 10 O 4.405535 3.335537 1.209292 3.601790 0.000000 11 O 3.209780 1.375107 3.868589 2.265932 3.662464 12 O 4.178019 3.903196 1.380931 3.745334 2.265762 13 C 5.379311 4.669427 2.412572 4.245716 2.687925 14 H 5.275960 4.265883 2.800119 3.622304 2.913184 15 H 6.020023 5.134212 2.612895 4.856484 2.477117 16 H 5.954512 5.520167 3.250410 5.018607 3.707424 17 C 4.495251 2.407151 4.655294 2.687432 4.181999 18 H 5.146981 3.242494 5.492754 3.703965 4.942977 19 H 4.962752 2.799782 4.258574 2.922815 3.569991 20 H 4.616380 2.605287 5.136343 2.469086 4.808205 21 H 3.993293 4.345001 3.156158 5.280858 3.461569 22 H 2.891191 3.162540 4.309661 4.357683 4.505292 11 12 13 14 15 11 O 0.000000 12 O 4.869717 0.000000 13 C 5.513384 1.452915 0.000000 14 H 5.094393 2.075644 1.095377 0.000000 15 H 5.757149 2.103364 1.095139 1.804532 0.000000 16 H 6.478234 2.002645 1.094713 1.814858 1.817021 17 C 1.454555 5.530553 5.828204 5.208352 5.988366 18 H 2.002677 6.483368 6.820495 6.246094 6.896829 19 H 2.075288 5.106127 5.200195 4.589844 5.217912 20 H 2.106088 5.798031 6.015297 5.251020 6.322039 21 H 4.522001 4.280140 5.478768 5.954178 5.446458 22 H 2.952280 5.476295 6.632845 6.667780 6.834886 16 17 18 19 20 16 H 0.000000 17 C 6.831062 0.000000 18 H 7.847780 1.094670 0.000000 19 H 6.243894 1.095516 1.815101 0.000000 20 H 6.937671 1.095018 1.817446 1.805088 0.000000 21 H 6.170247 5.746523 6.116134 5.685666 6.525365 22 H 7.453654 4.331890 4.446831 4.791878 5.007838 21 22 21 H 0.000000 22 H 2.776718 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 -0.089333 2.371939 0.535427 2 6 0 -0.994121 1.464330 -0.251608 3 6 0 1.041211 1.048116 -0.975613 4 6 0 1.191179 2.112452 0.076585 5 1 0 -1.528986 1.873301 -1.103198 6 1 0 1.019231 1.344612 -2.019276 7 6 0 1.388473 -0.356060 -0.693395 8 6 0 -1.516302 0.236208 0.369859 9 8 0 0.986131 -1.345865 -1.263330 10 8 0 -1.207173 -0.314667 1.401054 11 8 0 2.295927 -0.420952 0.337739 12 8 0 -2.506250 -0.261131 -0.454535 13 6 0 -3.086686 -1.539251 -0.079746 14 1 0 -2.377353 -2.329978 -0.347044 15 1 0 -3.309436 -1.559466 0.992309 16 1 0 -3.994163 -1.580588 -0.690626 17 6 0 2.672421 -1.751308 0.789555 18 1 0 3.576744 -1.558252 1.375415 19 1 0 1.858876 -2.143356 1.409716 20 1 0 2.865507 -2.408149 -0.065046 21 1 0 -0.434843 3.057540 1.281926 22 1 0 2.134290 2.526700 0.372020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278130 0.7352852 0.5686876 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 424.1844430474 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000112 -0.000147 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) = -0.141259649976 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9964 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 -0.045206294 -0.023075826 0.015145380 2 6 -0.068979183 -0.008108655 -0.002928645 3 6 0.062258291 0.028232724 -0.016158194 4 6 0.051940178 0.002959102 0.003936499 5 1 0.000006038 -0.000012354 -0.000005545 6 1 -0.000004072 -0.000004363 0.000004689 7 6 -0.000021185 0.000018745 0.000029772 8 6 -0.000023753 0.000009485 -0.000063266 9 8 0.000007741 0.000000423 0.000011933 10 8 0.000001425 0.000016952 0.000032347 11 8 0.000010223 -0.000002065 0.000004404 12 8 0.000003654 -0.000006230 0.000021951 13 6 0.000025600 0.000003256 0.000012773 14 1 -0.000008858 -0.000009274 0.000000980 15 1 0.000004440 -0.000002470 -0.000003537 16 1 0.000006949 -0.000010241 -0.000001319 17 6 -0.000013815 0.000003527 -0.000022067 18 1 -0.000003419 -0.000011659 -0.000010062 19 1 0.000001836 -0.000003211 -0.000002414 20 1 -0.000002826 -0.000007898 0.000003764 21 1 0.000005924 0.000011636 -0.000000728 22 1 -0.000008894 -0.000001602 -0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.068979183 RMS 0.015222718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064154600 RMS 0.009378567 Search for a local minimum. Step number 27 out of a maximum of 96 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 DE= -3.35D-07 DEPred=-4.07D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.65D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 1 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00045 0.00153 0.00197 0.00472 0.00982 Eigenvalues --- 0.01491 0.01868 0.02028 0.02551 0.02634 Eigenvalues --- 0.03254 0.04545 0.05420 0.07642 0.08981 Eigenvalues --- 0.10269 0.10558 0.10865 0.10923 0.13181 Eigenvalues --- 0.15068 0.15521 0.15852 0.15999 0.16007 Eigenvalues --- 0.16033 0.16208 0.17477 0.19154 0.22317 Eigenvalues --- 0.22688 0.24771 0.24931 0.25091 0.25149 Eigenvalues --- 0.27340 0.31133 0.31642 0.32394 0.33754 Eigenvalues --- 0.34178 0.34279 0.34288 0.34322 0.34344 Eigenvalues --- 0.34673 0.37208 0.37852 0.37957 0.38484 Eigenvalues --- 0.41518 0.49124 0.52882 1.00470 1.03376 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.39233347D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78059 0.24496 0.03372 -0.07815 0.01889 Iteration 1 RMS(Cart)= 0.00115662 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000347 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000391 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000436 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000480 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000522 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84203 -0.01471 0.00000 -0.00004 -0.00003 2.84200 R2 2.61683 -0.05482 0.00000 -0.00004 0.00001 2.61684 R3 2.02358 0.00001 -0.00001 0.00002 0.00001 2.02360 R4 4.15739 -0.06415 0.00000 0.00000 0.00000 4.15739 R5 2.05150 -0.00001 0.00000 0.00000 0.00000 2.05150 R6 2.78193 0.00000 -0.00002 0.00002 -0.00001 2.78192 R7 2.84240 -0.01503 0.00000 -0.00004 -0.00003 2.84238 R8 2.05070 0.00000 -0.00001 0.00004 0.00002 2.05073 R9 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R10 2.02504 0.00001 -0.00001 0.00002 0.00001 2.02506 R11 2.28838 0.00001 0.00001 0.00001 0.00002 2.28840 R12 2.59858 0.00003 0.00001 -0.00001 0.00000 2.59858 R13 2.28523 -0.00004 0.00001 -0.00004 -0.00002 2.28521 R14 2.60958 0.00005 0.00000 0.00006 0.00006 2.60964 R15 2.74871 0.00003 0.00003 0.00005 0.00008 2.74879 R16 2.74561 0.00003 0.00002 0.00003 0.00005 2.74566 R17 2.06996 0.00001 -0.00001 0.00003 0.00002 2.06998 R18 2.06951 0.00000 -0.00001 0.00001 0.00000 2.06952 R19 2.06871 0.00000 0.00001 0.00000 0.00001 2.06872 R20 2.06863 0.00001 0.00001 0.00000 0.00001 2.06864 R21 2.07023 0.00000 0.00000 0.00000 0.00001 2.07023 R22 2.06928 0.00001 -0.00001 0.00001 0.00000 2.06929 A1 1.84402 0.00010 0.00000 0.00000 0.00000 1.84402 A2 2.16167 -0.00005 0.00002 -0.00001 0.00001 2.16168 A3 2.27750 -0.00005 -0.00002 0.00001 -0.00001 2.27749 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07096 0.00001 -0.00004 0.00010 0.00006 2.07102 A6 2.08971 0.00000 0.00000 0.00001 0.00001 2.08972 A7 2.06085 -0.00001 0.00004 -0.00014 -0.00010 2.06075 A8 1.29549 0.00052 0.00000 0.00000 0.00000 1.29549 A9 2.07311 -0.00002 0.00000 -0.00002 -0.00001 2.07310 A10 2.11384 0.00004 -0.00006 0.00020 0.00014 2.11399 A11 2.03674 -0.00003 0.00006 -0.00021 -0.00015 2.03659 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27844 0.00028 -0.00002 -0.00001 -0.00003 2.27841 A14 2.15813 0.00028 0.00002 0.00000 0.00002 2.15816 A15 2.22732 -0.00002 -0.00001 -0.00012 -0.00013 2.22720 A16 1.92203 0.00001 0.00001 0.00008 0.00009 1.92212 A17 2.13365 0.00001 0.00000 0.00004 0.00004 2.13369 A18 2.27751 0.00000 -0.00001 0.00004 0.00003 2.27754 A19 1.87834 -0.00001 0.00002 -0.00005 -0.00003 1.87831 A20 2.12734 0.00000 -0.00001 0.00000 0.00000 2.12734 A21 2.03409 0.00005 0.00002 0.00010 0.00011 2.03420 A22 2.03668 0.00003 0.00003 0.00005 0.00008 2.03676 A23 1.88955 -0.00001 0.00012 -0.00004 0.00009 1.88963 A24 1.92838 0.00000 -0.00008 0.00003 -0.00005 1.92834 A25 1.79306 0.00002 0.00001 0.00002 0.00003 1.79309 A26 1.93614 0.00000 -0.00002 0.00000 -0.00002 1.93612 A27 1.95345 -0.00001 -0.00001 -0.00002 -0.00003 1.95342 A28 1.95731 -0.00001 -0.00002 0.00001 -0.00001 1.95729 A29 1.79135 0.00002 0.00001 0.00002 0.00003 1.79138 A30 1.88697 0.00000 0.00011 -0.00001 0.00010 1.88707 A31 1.93034 0.00000 -0.00008 0.00002 -0.00006 1.93028 A32 1.95371 -0.00001 -0.00001 -0.00003 -0.00005 1.95367 A33 1.95822 -0.00001 -0.00001 0.00000 -0.00001 1.95822 A34 1.93701 0.00000 -0.00001 0.00000 -0.00001 1.93700 D1 -1.73349 -0.00009 0.00012 -0.00004 0.00009 -1.73340 D2 1.78500 -0.00008 0.00011 0.00006 0.00018 1.78518 D3 1.40471 0.00009 0.00020 -0.00020 0.00000 1.40471 D4 -1.35999 0.00010 0.00019 -0.00010 0.00009 -1.35990 D5 -0.00440 0.00041 0.00000 0.00000 0.00000 -0.00440 D6 -3.12726 0.00019 -0.00006 0.00010 0.00004 -3.12722 D7 3.14090 0.00020 -0.00008 0.00018 0.00010 3.14100 D8 0.01805 -0.00001 -0.00015 0.00028 0.00014 0.01818 D9 -0.20053 0.00000 -0.00006 0.00005 -0.00001 -0.20054 D10 2.94032 0.00000 0.00006 -0.00003 0.00003 2.94035 D11 -2.96738 0.00000 -0.00005 0.00009 0.00004 -2.96734 D12 0.17347 0.00000 0.00007 0.00001 0.00008 0.17355 D13 1.71081 -0.00010 0.00013 -0.00017 -0.00004 1.71076 D14 -1.44789 0.00010 0.00019 -0.00027 -0.00008 -1.44797 D15 -1.80643 -0.00011 0.00016 -0.00029 -0.00013 -1.80656 D16 1.31806 0.00009 0.00021 -0.00038 -0.00017 1.31789 D17 2.74428 0.00000 0.00027 0.00080 0.00107 2.74535 D18 -0.41773 0.00001 0.00028 0.00084 0.00113 -0.41661 D19 -0.76550 0.00000 0.00028 0.00073 0.00101 -0.76449 D20 2.35568 0.00000 0.00030 0.00077 0.00106 2.35674 D21 3.07573 0.00000 0.00012 -0.00009 0.00004 3.07576 D22 -0.08499 0.00000 0.00014 -0.00005 0.00008 -0.08491 D23 3.05754 0.00001 0.00013 0.00017 0.00029 3.05784 D24 -0.08472 0.00000 0.00023 0.00010 0.00033 -0.08439 D25 2.86776 0.00000 0.00157 -0.00016 0.00141 2.86917 D26 -1.34827 0.00000 0.00161 -0.00020 0.00142 -1.34686 D27 0.77578 0.00000 0.00162 -0.00019 0.00143 0.77721 D28 -1.33363 0.00000 0.00154 -0.00028 0.00125 -1.33238 D29 0.78980 0.00000 0.00154 -0.00029 0.00125 0.79106 D30 2.88074 0.00000 0.00149 -0.00026 0.00123 2.88198 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004227 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.623967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050671 2.348625 -0.393698 2 6 0 0.813919 1.442729 0.532902 3 6 0 -1.299113 0.869321 0.748055 4 6 0 -1.279649 1.990012 -0.254968 5 1 0 1.113239 1.824060 1.504259 6 1 0 -1.533838 1.098078 1.782573 7 6 0 -1.477114 -0.530493 0.322867 8 6 0 1.545791 0.288249 -0.013641 9 8 0 -1.148293 -1.531612 0.919593 10 8 0 1.516257 -0.210438 -1.114911 11 8 0 -2.120284 -0.578034 -0.891626 12 8 0 2.355278 -0.206628 0.989793 13 6 0 3.091758 -1.423615 0.693850 14 1 0 2.396089 -2.267939 0.748922 15 1 0 3.553213 -1.360900 -0.297341 16 1 0 3.837281 -1.455378 1.494846 17 6 0 -2.293268 -1.894945 -1.484654 18 1 0 -3.050894 -1.713665 -2.253719 19 1 0 -1.335188 -2.201882 -1.918282 20 1 0 -2.631661 -2.614857 -0.732134 21 1 0 0.508341 3.099307 -1.005021 22 1 0 -2.157576 2.370260 -0.737678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503922 0.000000 3 C 2.305180 2.199998 0.000000 4 C 1.384774 2.302886 1.504121 0.000000 5 H 2.237512 1.085606 2.702371 2.974614 0.000000 6 H 2.968281 2.681870 1.085197 2.238690 2.758898 7 C 3.337201 3.030933 1.473753 2.593420 3.694527 8 C 2.573902 1.472131 3.001883 3.307165 2.202235 9 O 4.268311 3.584203 2.411773 3.714657 4.088630 10 O 3.035934 2.437525 3.544408 3.660406 3.340907 11 O 3.677813 3.836967 2.336175 2.776123 4.686789 12 O 3.708716 2.303240 3.817156 4.425760 2.435371 13 C 4.965961 3.664749 4.953811 5.626927 3.888277 14 H 5.302756 4.039676 4.847362 5.713929 4.354388 15 H 5.102711 4.006666 5.441673 5.881068 4.398092 16 H 5.689943 4.297101 5.687220 6.412139 4.263239 17 C 4.969116 4.986503 3.689783 4.199099 5.862498 18 H 5.438895 5.715318 4.330266 4.566129 6.631583 19 H 4.995205 4.889801 4.067302 4.510174 5.823812 20 H 5.652043 5.471411 4.013245 4.822907 6.223319 21 H 1.070842 2.280972 3.363480 2.233836 2.879000 22 H 2.234982 3.362212 2.279733 1.071613 4.002855 6 7 8 9 10 6 H 0.000000 7 C 2.187739 0.000000 8 C 3.655998 3.149846 0.000000 9 O 2.794395 1.210968 3.382441 0.000000 10 O 4.405758 3.336152 1.209280 3.603406 0.000000 11 O 3.210080 1.375108 3.867998 2.265964 3.661887 12 O 4.178036 3.903449 1.380961 3.746402 2.265778 13 C 5.379627 4.670106 2.412683 4.247430 2.688051 14 H 5.276630 4.266374 2.799751 3.624080 2.912265 15 H 6.020855 5.135993 2.613412 4.859448 2.478139 16 H 5.954145 5.520122 3.250646 5.019231 3.707811 17 C 4.495519 2.407274 4.654953 2.687635 4.181716 18 H 5.147719 3.242757 5.491368 3.704448 4.941198 19 H 4.962412 2.799363 4.257752 2.921939 3.569593 20 H 4.616801 2.605874 5.137641 2.470222 4.809674 21 H 3.993256 4.345200 3.156134 5.281475 3.461558 22 H 2.891222 3.162618 4.309748 4.357729 4.505481 11 12 13 14 15 11 O 0.000000 12 O 4.869121 0.000000 13 C 5.513087 1.452943 0.000000 14 H 5.093605 2.075738 1.095386 0.000000 15 H 5.758005 2.103356 1.095141 1.804528 0.000000 16 H 6.477466 2.002695 1.094718 1.814853 1.817018 17 C 1.454599 5.530125 5.828082 5.207500 5.989679 18 H 2.002745 6.482147 6.819419 6.244413 6.896817 19 H 2.075399 5.104653 5.198729 4.587022 5.218348 20 H 2.106084 5.799497 6.017476 5.252823 6.325671 21 H 4.521655 4.280147 5.478780 5.953758 5.446605 22 H 2.952546 5.476346 6.633120 6.667739 6.835830 16 17 18 19 20 16 H 0.000000 17 C 6.830393 0.000000 18 H 7.846362 1.094678 0.000000 19 H 6.241886 1.095519 1.815082 0.000000 20 H 6.939095 1.095020 1.817449 1.805086 0.000000 21 H 6.170602 5.746443 6.114908 5.686409 6.525775 22 H 7.453723 4.332246 4.446891 4.793186 5.007612 21 22 21 H 0.000000 22 H 2.776706 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 -0.089359 2.371903 0.535472 2 6 0 -0.994017 1.464239 -0.251624 3 6 0 1.041390 1.048217 -0.975526 4 6 0 1.191207 2.112534 0.076693 5 1 0 -1.528835 1.873098 -1.103297 6 1 0 1.019402 1.344753 -2.019191 7 6 0 1.388863 -0.355959 -0.693567 8 6 0 -1.516314 0.236173 0.369849 9 8 0 0.987319 -1.345583 -1.264401 10 8 0 -1.207385 -0.314651 1.401117 11 8 0 2.295301 -0.421103 0.338445 12 8 0 -2.506120 -0.261219 -0.454734 13 6 0 -3.086998 -1.539145 -0.079860 14 1 0 -2.377260 -2.330073 -0.345524 15 1 0 -3.311287 -1.558557 0.991892 16 1 0 -3.993605 -1.581024 -0.692001 17 6 0 2.671879 -1.751550 0.790065 18 1 0 3.574704 -1.558249 1.378164 19 1 0 1.857292 -2.144869 1.408054 20 1 0 2.867477 -2.407485 -0.064663 21 1 0 -0.434971 3.057522 1.281917 22 1 0 2.134261 2.526854 0.372230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276025 0.7352179 0.5686927 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 424.1752748723 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000079 0.000006 Ang= -0.01 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) = -0.141259697513 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9964 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 -0.045214345 -0.023061705 0.015154287 2 6 -0.068971589 -0.008108359 -0.002912649 3 6 0.062244963 0.028218823 -0.016165173 4 6 0.051946712 0.002953156 0.003918717 5 1 0.000002896 -0.000004849 -0.000003224 6 1 -0.000002566 0.000000667 0.000003715 7 6 -0.000011441 -0.000001139 0.000021585 8 6 -0.000015492 -0.000010301 -0.000047999 9 8 0.000001834 0.000005661 -0.000004764 10 8 0.000005195 0.000010573 0.000026393 11 8 0.000002808 -0.000015408 -0.000005777 12 8 0.000013126 -0.000013879 0.000014105 13 6 0.000006138 0.000013177 0.000001898 14 1 -0.000005998 -0.000003668 0.000001530 15 1 -0.000000710 0.000001068 0.000001152 16 1 0.000000818 -0.000002580 -0.000001576 17 6 -0.000001472 0.000015430 0.000003112 18 1 0.000000133 -0.000002065 -0.000001669 19 1 0.000000562 0.000000515 -0.000000283 20 1 0.000000431 0.000000311 0.000002896 21 1 0.000005052 0.000006933 -0.000000874 22 1 -0.000007056 -0.000002360 -0.000005403 ------------------------------------------------------------------- Cartesian Forces: Max 0.068971589 RMS 0.015221464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064161639 RMS 0.009379178 Search for a local minimum. Step number 28 out of a maximum of 96 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= -4.75D-08 DEPred=-4.62D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.97D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 0 -1 1 1 1 0 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00046 0.00192 0.00206 0.00447 0.00983 Eigenvalues --- 0.01489 0.01872 0.02009 0.02546 0.02656 Eigenvalues --- 0.03231 0.04573 0.05424 0.07335 0.09021 Eigenvalues --- 0.10269 0.10539 0.10824 0.10928 0.12125 Eigenvalues --- 0.15091 0.15526 0.15847 0.15987 0.16005 Eigenvalues --- 0.16018 0.16189 0.17428 0.19035 0.20946 Eigenvalues --- 0.22830 0.24753 0.24921 0.25072 0.25207 Eigenvalues --- 0.27841 0.31130 0.31755 0.32242 0.33441 Eigenvalues --- 0.34177 0.34195 0.34291 0.34323 0.34352 Eigenvalues --- 0.34532 0.37494 0.37864 0.37942 0.41491 Eigenvalues --- 0.41703 0.49487 0.51979 1.00770 1.02626 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.39242008D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30372 -0.20488 -0.14326 0.02706 0.01735 Iteration 1 RMS(Cart)= 0.00036868 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000394 Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000440 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000485 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000526 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000565 Iteration 9 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84200 -0.01471 -0.00002 -0.00003 -0.00003 2.84197 R2 2.61684 -0.05482 0.00001 -0.00005 0.00002 2.61687 R3 2.02360 0.00001 0.00001 0.00001 0.00002 2.02362 R4 4.15739 -0.06416 0.00000 0.00000 0.00000 4.15739 R5 2.05150 0.00000 -0.00001 0.00000 -0.00001 2.05149 R6 2.78192 0.00001 0.00001 0.00002 0.00003 2.78195 R7 2.84238 -0.01503 -0.00002 -0.00003 -0.00003 2.84235 R8 2.05073 0.00000 0.00002 0.00002 0.00004 2.05076 R9 2.78499 -0.00001 0.00000 -0.00002 -0.00002 2.78497 R10 2.02506 0.00001 0.00001 0.00001 0.00002 2.02508 R11 2.28840 -0.00001 -0.00001 0.00000 -0.00001 2.28839 R12 2.59858 0.00000 0.00002 -0.00002 0.00000 2.59858 R13 2.28521 -0.00003 -0.00001 -0.00002 -0.00004 2.28517 R14 2.60964 0.00002 0.00002 0.00004 0.00006 2.60970 R15 2.74879 -0.00001 0.00001 -0.00005 -0.00003 2.74876 R16 2.74566 -0.00001 0.00001 -0.00003 -0.00001 2.74565 R17 2.06998 0.00001 0.00001 0.00001 0.00002 2.07000 R18 2.06952 0.00000 0.00000 0.00000 0.00000 2.06951 R19 2.06872 0.00000 0.00000 0.00000 0.00000 2.06871 R20 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R21 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R22 2.06929 0.00000 0.00001 0.00000 0.00001 2.06930 A1 1.84402 0.00010 0.00000 0.00000 0.00000 1.84401 A2 2.16168 -0.00005 0.00000 -0.00002 -0.00001 2.16166 A3 2.27749 -0.00005 0.00000 0.00001 0.00001 2.27750 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07102 0.00000 0.00006 0.00001 0.00007 2.07109 A6 2.08972 0.00000 -0.00001 0.00001 0.00000 2.08972 A7 2.06075 -0.00001 -0.00005 -0.00003 -0.00008 2.06067 A8 1.29549 0.00052 0.00000 0.00000 0.00000 1.29549 A9 2.07310 -0.00001 -0.00002 -0.00006 -0.00007 2.07303 A10 2.11399 0.00003 0.00007 0.00011 0.00018 2.11416 A11 2.03659 -0.00001 -0.00009 -0.00004 -0.00013 2.03646 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27841 0.00028 0.00000 0.00001 0.00001 2.27842 A14 2.15816 0.00028 0.00000 -0.00002 -0.00001 2.15814 A15 2.22720 0.00000 0.00001 -0.00003 -0.00002 2.22717 A16 1.92212 0.00000 0.00000 0.00002 0.00002 1.92214 A17 2.13369 0.00000 -0.00001 0.00001 0.00000 2.13369 A18 2.27754 0.00001 0.00001 0.00004 0.00005 2.27758 A19 1.87831 -0.00001 -0.00001 -0.00003 -0.00005 1.87826 A20 2.12734 0.00000 0.00001 -0.00001 0.00000 2.12734 A21 2.03420 0.00000 0.00002 -0.00001 0.00001 2.03421 A22 2.03676 0.00000 0.00000 0.00001 0.00001 2.03677 A23 1.88963 0.00000 0.00000 -0.00006 -0.00006 1.88958 A24 1.92834 0.00000 0.00001 0.00000 0.00001 1.92835 A25 1.79309 0.00001 -0.00002 0.00006 0.00005 1.79314 A26 1.93612 0.00000 0.00000 0.00000 0.00001 1.93613 A27 1.95342 0.00000 -0.00001 0.00000 -0.00001 1.95341 A28 1.95729 0.00000 0.00001 -0.00001 0.00000 1.95729 A29 1.79138 0.00000 -0.00001 0.00005 0.00004 1.79143 A30 1.88707 0.00000 0.00002 -0.00006 -0.00004 1.88703 A31 1.93028 0.00000 0.00002 -0.00002 0.00000 1.93027 A32 1.95367 0.00000 -0.00001 0.00000 -0.00001 1.95366 A33 1.95822 0.00000 0.00000 0.00001 0.00001 1.95823 A34 1.93700 0.00000 -0.00002 0.00001 -0.00001 1.93700 D1 -1.73340 -0.00010 -0.00011 -0.00006 -0.00017 -1.73356 D2 1.78518 -0.00009 -0.00009 -0.00002 -0.00011 1.78506 D3 1.40471 0.00009 -0.00025 -0.00007 -0.00031 1.40439 D4 -1.35990 0.00010 -0.00023 -0.00003 -0.00026 -1.36016 D5 -0.00440 0.00040 0.00000 0.00000 0.00000 -0.00440 D6 -3.12722 0.00019 0.00011 0.00007 0.00018 -3.12704 D7 3.14100 0.00019 0.00015 0.00001 0.00016 3.14116 D8 0.01818 -0.00001 0.00026 0.00008 0.00034 0.01852 D9 -0.20054 0.00000 0.00035 -0.00030 0.00005 -0.20049 D10 2.94035 0.00000 0.00031 -0.00035 -0.00004 2.94031 D11 -2.96734 0.00000 0.00034 -0.00027 0.00007 -2.96727 D12 0.17355 0.00000 0.00030 -0.00032 -0.00002 0.17353 D13 1.71076 -0.00010 -0.00013 -0.00004 -0.00017 1.71059 D14 -1.44797 0.00009 -0.00023 -0.00010 -0.00033 -1.44830 D15 -1.80656 -0.00010 -0.00024 -0.00004 -0.00028 -1.80684 D16 1.31789 0.00009 -0.00034 -0.00010 -0.00044 1.31745 D17 2.74535 0.00000 -0.00009 0.00008 -0.00001 2.74534 D18 -0.41661 0.00000 -0.00011 0.00014 0.00003 -0.41658 D19 -0.76449 0.00000 -0.00019 0.00008 -0.00011 -0.76459 D20 2.35674 0.00000 -0.00021 0.00014 -0.00007 2.35667 D21 3.07576 0.00000 0.00005 0.00001 0.00005 3.07582 D22 -0.08491 0.00000 0.00003 0.00006 0.00009 -0.08482 D23 3.05784 0.00000 -0.00005 0.00015 0.00010 3.05794 D24 -0.08439 0.00000 -0.00008 0.00011 0.00002 -0.08436 D25 2.86917 0.00000 0.00000 -0.00043 -0.00043 2.86874 D26 -1.34686 0.00000 -0.00001 -0.00043 -0.00044 -1.34730 D27 0.77721 0.00000 -0.00001 -0.00046 -0.00047 0.77674 D28 -1.33238 0.00000 0.00002 -0.00045 -0.00043 -1.33280 D29 0.79106 0.00000 0.00003 -0.00048 -0.00045 0.79061 D30 2.88198 0.00000 0.00004 -0.00045 -0.00041 2.88156 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.036870D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 -DE/DX = -0.0147 ! ! R2 R(1,4) 1.3848 -DE/DX = -0.0548 ! ! R3 R(1,21) 1.0708 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2 -DE/DX = -0.0642 ! ! R5 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4721 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5041 -DE/DX = -0.015 ! ! R8 R(3,6) 1.0852 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4738 -DE/DX = 0.0 ! ! R10 R(4,22) 1.0716 -DE/DX = 0.0 ! ! R11 R(7,9) 1.211 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3751 -DE/DX = 0.0 ! ! R13 R(8,10) 1.2093 -DE/DX = 0.0 ! ! R14 R(8,12) 1.381 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4546 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4529 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0954 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0951 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0947 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0947 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0955 -DE/DX = 0.0 ! ! R22 R(17,20) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.6543 -DE/DX = 0.0001 ! ! A2 A(2,1,21) 123.8549 -DE/DX = -0.0001 ! ! A3 A(4,1,21) 130.4904 -DE/DX = 0.0 ! ! A4 A(1,2,3) 74.3244 -DE/DX = -0.0001 ! ! A5 A(1,2,5) 118.6609 -DE/DX = 0.0 ! ! A6 A(1,2,8) 119.7322 -DE/DX = 0.0 ! ! A7 A(5,2,8) 118.0721 -DE/DX = 0.0 ! ! A8 A(2,3,4) 74.2261 -DE/DX = 0.0005 ! ! A9 A(4,3,6) 118.7799 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.1226 -DE/DX = 0.0 ! ! A11 A(6,3,7) 116.6879 -DE/DX = 0.0 ! ! A12 A(1,4,3) 105.7946 -DE/DX = -0.0006 ! ! A13 A(1,4,22) 130.5433 -DE/DX = 0.0003 ! ! A14 A(3,4,22) 123.6532 -DE/DX = 0.0003 ! ! A15 A(3,7,9) 127.609 -DE/DX = 0.0 ! ! A16 A(3,7,11) 110.1293 -DE/DX = 0.0 ! ! A17 A(9,7,11) 122.2513 -DE/DX = 0.0 ! ! A18 A(2,8,10) 130.4933 -DE/DX = 0.0 ! ! A19 A(2,8,12) 107.619 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.8877 -DE/DX = 0.0 ! ! A21 A(7,11,17) 116.5511 -DE/DX = 0.0 ! ! A22 A(8,12,13) 116.6978 -DE/DX = 0.0 ! ! A23 A(12,13,14) 108.268 -DE/DX = 0.0 ! ! A24 A(12,13,15) 110.4855 -DE/DX = 0.0 ! ! A25 A(12,13,16) 102.7365 -DE/DX = 0.0 ! ! A26 A(14,13,15) 110.9314 -DE/DX = 0.0 ! ! A27 A(14,13,16) 111.9228 -DE/DX = 0.0 ! ! A28 A(15,13,16) 112.1445 -DE/DX = 0.0 ! ! A29 A(11,17,18) 102.6388 -DE/DX = 0.0 ! ! A30 A(11,17,19) 108.121 -DE/DX = 0.0 ! ! A31 A(11,17,20) 110.5966 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.937 -DE/DX = 0.0 ! ! A33 A(18,17,20) 112.1975 -DE/DX = 0.0 ! ! A34 A(19,17,20) 110.9821 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -99.3164 -DE/DX = -0.0001 ! ! D2 D(4,1,2,8) 102.2831 -DE/DX = -0.0001 ! ! D3 D(21,1,2,5) 80.4838 -DE/DX = 0.0001 ! ! D4 D(21,1,2,8) -77.9167 -DE/DX = 0.0001 ! ! D5 D(2,1,4,3) -0.2522 -DE/DX = 0.0004 ! ! D6 D(2,1,4,22) -179.1764 -DE/DX = 0.0002 ! ! D7 D(21,1,4,3) 179.966 -DE/DX = 0.0002 ! ! D8 D(21,1,4,22) 1.0418 -DE/DX = 0.0 ! ! D9 D(1,2,8,10) -11.49 -DE/DX = 0.0 ! ! D10 D(1,2,8,12) 168.4697 -DE/DX = 0.0 ! ! D11 D(5,2,8,10) -170.0159 -DE/DX = 0.0 ! ! D12 D(5,2,8,12) 9.9437 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 98.0195 -DE/DX = -0.0001 ! ! D14 D(6,3,4,22) -82.9626 -DE/DX = 0.0001 ! ! D15 D(7,3,4,1) -103.5085 -DE/DX = -0.0001 ! ! D16 D(7,3,4,22) 75.5094 -DE/DX = 0.0001 ! ! D17 D(4,3,7,9) 157.297 -DE/DX = 0.0 ! ! D18 D(4,3,7,11) -23.8699 -DE/DX = 0.0 ! ! D19 D(6,3,7,9) -43.8018 -DE/DX = 0.0 ! ! D20 D(6,3,7,11) 135.0313 -DE/DX = 0.0 ! ! D21 D(3,7,11,17) 176.2283 -DE/DX = 0.0 ! ! D22 D(9,7,11,17) -4.8648 -DE/DX = 0.0 ! ! D23 D(2,8,12,13) 175.2011 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -4.835 -DE/DX = 0.0 ! ! D25 D(7,11,17,18) 164.3914 -DE/DX = 0.0 ! ! D26 D(7,11,17,19) -77.1693 -DE/DX = 0.0 ! ! D27 D(7,11,17,20) 44.5309 -DE/DX = 0.0 ! ! D28 D(8,12,13,14) -76.3395 -DE/DX = 0.0 ! ! D29 D(8,12,13,15) 45.3242 -DE/DX = 0.0 ! ! D30 D(8,12,13,16) 165.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050671 2.348625 -0.393698 2 6 0 0.813919 1.442729 0.532902 3 6 0 -1.299113 0.869321 0.748055 4 6 0 -1.279649 1.990012 -0.254968 5 1 0 1.113239 1.824060 1.504259 6 1 0 -1.533838 1.098078 1.782573 7 6 0 -1.477114 -0.530493 0.322867 8 6 0 1.545791 0.288249 -0.013641 9 8 0 -1.148293 -1.531612 0.919593 10 8 0 1.516257 -0.210438 -1.114911 11 8 0 -2.120284 -0.578034 -0.891626 12 8 0 2.355278 -0.206628 0.989793 13 6 0 3.091758 -1.423615 0.693850 14 1 0 2.396089 -2.267939 0.748922 15 1 0 3.553213 -1.360900 -0.297341 16 1 0 3.837281 -1.455378 1.494846 17 6 0 -2.293268 -1.894945 -1.484654 18 1 0 -3.050894 -1.713665 -2.253719 19 1 0 -1.335188 -2.201882 -1.918282 20 1 0 -2.631661 -2.614857 -0.732134 21 1 0 0.508341 3.099307 -1.005021 22 1 0 -2.157576 2.370260 -0.737678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503922 0.000000 3 C 2.305180 2.199998 0.000000 4 C 1.384774 2.302886 1.504121 0.000000 5 H 2.237512 1.085606 2.702371 2.974614 0.000000 6 H 2.968281 2.681870 1.085197 2.238690 2.758898 7 C 3.337201 3.030933 1.473753 2.593420 3.694527 8 C 2.573902 1.472131 3.001883 3.307165 2.202235 9 O 4.268311 3.584203 2.411773 3.714657 4.088630 10 O 3.035934 2.437525 3.544408 3.660406 3.340907 11 O 3.677813 3.836967 2.336175 2.776123 4.686789 12 O 3.708716 2.303240 3.817156 4.425760 2.435371 13 C 4.965961 3.664749 4.953811 5.626927 3.888277 14 H 5.302756 4.039676 4.847362 5.713929 4.354388 15 H 5.102711 4.006666 5.441673 5.881068 4.398092 16 H 5.689943 4.297101 5.687220 6.412139 4.263239 17 C 4.969116 4.986503 3.689783 4.199099 5.862498 18 H 5.438895 5.715318 4.330266 4.566129 6.631583 19 H 4.995205 4.889801 4.067302 4.510174 5.823812 20 H 5.652043 5.471411 4.013245 4.822907 6.223319 21 H 1.070842 2.280972 3.363480 2.233836 2.879000 22 H 2.234982 3.362212 2.279733 1.071613 4.002855 6 7 8 9 10 6 H 0.000000 7 C 2.187739 0.000000 8 C 3.655998 3.149846 0.000000 9 O 2.794395 1.210968 3.382441 0.000000 10 O 4.405758 3.336152 1.209280 3.603406 0.000000 11 O 3.210080 1.375108 3.867998 2.265964 3.661887 12 O 4.178036 3.903449 1.380961 3.746402 2.265778 13 C 5.379627 4.670106 2.412683 4.247430 2.688051 14 H 5.276630 4.266374 2.799751 3.624080 2.912265 15 H 6.020855 5.135993 2.613412 4.859448 2.478139 16 H 5.954145 5.520122 3.250646 5.019231 3.707811 17 C 4.495519 2.407274 4.654953 2.687635 4.181716 18 H 5.147719 3.242757 5.491368 3.704448 4.941198 19 H 4.962412 2.799363 4.257752 2.921939 3.569593 20 H 4.616801 2.605874 5.137641 2.470222 4.809674 21 H 3.993256 4.345200 3.156134 5.281475 3.461558 22 H 2.891222 3.162618 4.309748 4.357729 4.505481 11 12 13 14 15 11 O 0.000000 12 O 4.869121 0.000000 13 C 5.513087 1.452943 0.000000 14 H 5.093605 2.075738 1.095386 0.000000 15 H 5.758005 2.103356 1.095141 1.804528 0.000000 16 H 6.477466 2.002695 1.094718 1.814853 1.817018 17 C 1.454599 5.530125 5.828082 5.207500 5.989679 18 H 2.002745 6.482147 6.819419 6.244413 6.896817 19 H 2.075399 5.104653 5.198729 4.587022 5.218348 20 H 2.106084 5.799497 6.017476 5.252823 6.325671 21 H 4.521655 4.280147 5.478780 5.953758 5.446605 22 H 2.952546 5.476346 6.633120 6.667739 6.835830 16 17 18 19 20 16 H 0.000000 17 C 6.830393 0.000000 18 H 7.846362 1.094678 0.000000 19 H 6.241886 1.095519 1.815082 0.000000 20 H 6.939095 1.095020 1.817449 1.805086 0.000000 21 H 6.170602 5.746443 6.114908 5.686409 6.525775 22 H 7.453723 4.332246 4.446891 4.793186 5.007612 21 22 21 H 0.000000 22 H 2.776706 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 -0.089359 2.371903 0.535472 2 6 0 -0.994017 1.464239 -0.251624 3 6 0 1.041390 1.048217 -0.975526 4 6 0 1.191207 2.112534 0.076693 5 1 0 -1.528835 1.873098 -1.103297 6 1 0 1.019402 1.344753 -2.019191 7 6 0 1.388863 -0.355959 -0.693567 8 6 0 -1.516314 0.236173 0.369849 9 8 0 0.987319 -1.345583 -1.264401 10 8 0 -1.207385 -0.314651 1.401117 11 8 0 2.295301 -0.421103 0.338445 12 8 0 -2.506120 -0.261219 -0.454734 13 6 0 -3.086998 -1.539145 -0.079860 14 1 0 -2.377260 -2.330073 -0.345524 15 1 0 -3.311287 -1.558557 0.991892 16 1 0 -3.993605 -1.581024 -0.692001 17 6 0 2.671879 -1.751550 0.790065 18 1 0 3.574704 -1.558249 1.378164 19 1 0 1.857292 -2.144869 1.408054 20 1 0 2.867477 -2.407485 -0.064663 21 1 0 -0.434971 3.057522 1.281917 22 1 0 2.134261 2.526854 0.372230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276025 0.7352179 0.5686927 ********************************************************************** 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 -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 Alpha occ. eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 Alpha occ. eigenvalues -- -0.76023 -0.70203 -0.66021 -0.64003 -0.63131 Alpha occ. eigenvalues -- -0.61837 -0.60852 -0.59720 -0.59055 -0.54456 Alpha occ. eigenvalues -- -0.53336 -0.53074 -0.52501 -0.51782 -0.49172 Alpha occ. eigenvalues -- -0.48021 -0.47525 -0.42158 -0.41622 -0.41490 Alpha occ. eigenvalues -- -0.40850 -0.38191 -0.36577 Alpha virt. eigenvalues -- -0.06583 0.00364 0.02606 0.03999 0.04709 Alpha virt. eigenvalues -- 0.04883 0.10685 0.10892 0.11752 0.12506 Alpha virt. eigenvalues -- 0.12836 0.13703 0.16250 0.16906 0.17518 Alpha virt. eigenvalues -- 0.18603 0.19377 0.19465 0.19533 0.19545 Alpha virt. eigenvalues -- 0.19697 0.20551 0.20822 0.21005 0.21079 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 1 1 C 1S 0.03088 0.03061 0.05222 -0.02767 0.43477 2 1PX -0.00573 -0.00919 0.01565 -0.00224 0.06831 3 1PY -0.02226 -0.01796 -0.01465 0.00661 -0.10011 4 1PZ -0.00682 -0.00233 -0.01213 0.00018 -0.11098 5 2 C 1S 0.07778 0.07884 0.02022 0.03236 0.37885 6 1PX -0.00315 -0.01902 0.02414 -0.04643 0.09914 7 1PY -0.05018 -0.05622 0.01327 -0.03116 0.03306 8 1PZ 0.03355 0.04753 0.01236 -0.02763 0.04279 9 3 C 1S 0.09976 -0.04430 0.06541 -0.00419 0.38523 10 1PX 0.00480 -0.01606 0.02893 0.00621 -0.02963 11 1PY -0.07959 0.06062 0.00358 -0.00445 0.06068 12 1PZ 0.00941 0.00704 0.05307 0.00335 0.09848 13 4 C 1S 0.02410 0.01292 0.07637 -0.01479 0.44124 14 1PX -0.01096 -0.01068 -0.01067 0.01022 -0.14763 15 1PY -0.01887 0.00353 -0.02348 -0.00202 -0.05981 16 1PZ -0.00511 0.00378 -0.00775 -0.00315 -0.03401 17 5 H 1S 0.01901 0.01700 0.00147 0.03100 0.14147 18 6 H 1S 0.03533 -0.01772 0.00754 -0.00343 0.14137 19 7 C 1S 0.40759 -0.29543 0.08282 0.01447 0.11969 20 1PX -0.04532 0.02538 0.21658 0.05231 -0.04426 21 1PY -0.19537 0.16019 0.11805 0.01908 0.15289 22 1PZ -0.06788 0.05653 0.26746 0.06094 -0.01437 23 8 C 1S 0.30489 0.39603 -0.01760 0.08370 0.10293 24 1PX 0.02442 0.01884 0.05515 -0.22216 0.03734 25 1PY -0.09651 -0.13373 0.01729 -0.03063 0.13117 26 1PZ 0.12765 0.17911 0.05819 -0.27700 -0.10741 27 9 O 1S 0.51209 -0.39362 -0.34619 -0.07568 -0.06118 28 1PX 0.09524 -0.07539 0.00520 0.00202 -0.01682 29 1PY 0.21425 -0.15940 -0.09626 -0.02280 0.03342 30 1PZ 0.13479 -0.10039 -0.00276 -0.00006 -0.00958 31 10 O 1S 0.38876 0.52363 0.06418 -0.32840 -0.14284 32 1PX -0.05559 -0.07897 0.00806 -0.02167 0.02496 33 1PY 0.08640 0.11425 0.01783 -0.07456 0.01787 34 1PZ -0.17610 -0.23167 -0.00900 0.05060 0.00936 35 11 O 1S 0.20768 -0.15691 0.73361 0.17700 -0.11926 36 1PX -0.07515 0.05225 -0.07693 -0.01531 -0.04285 37 1PY -0.06599 0.05406 -0.11337 -0.03150 0.09849 38 1PZ -0.08704 0.06400 -0.08235 -0.01763 -0.03822 39 12 O 1S 0.14484 0.19956 -0.17481 0.74525 -0.00208 40 1PX 0.05320 0.06717 -0.01452 0.06368 0.04591 41 1PY -0.01171 -0.01878 0.01774 -0.06592 0.06458 42 1PZ 0.07925 0.10801 -0.03326 0.13632 -0.00640 43 13 C 1S 0.05680 0.08000 -0.05801 0.23903 -0.06243 44 1PX 0.02843 0.03839 -0.01890 0.07806 -0.00534 45 1PY 0.03338 0.04677 -0.03500 0.14741 -0.01310 46 1PZ 0.00816 0.01077 0.00667 -0.02950 0.00217 47 14 H 1S 0.02413 0.03293 -0.02117 0.08590 -0.02428 48 15 H 1S 0.03044 0.04242 -0.02124 0.08618 -0.02660 49 16 H 1S 0.01333 0.01938 -0.01988 0.08241 -0.02514 50 17 C 1S 0.07981 -0.06330 0.22676 0.05836 -0.11959 51 1PX -0.03178 0.02374 -0.05285 -0.01272 0.01037 52 1PY 0.03771 -0.02944 0.14268 0.03538 -0.04071 53 1PZ -0.03838 0.02961 -0.06203 -0.01540 0.01540 54 18 H 1S 0.01911 -0.01568 0.07792 0.02032 -0.04757 55 19 H 1S 0.03320 -0.02554 0.08127 0.02070 -0.04479 56 20 H 1S 0.04237 -0.03332 0.08100 0.02105 -0.04668 57 21 H 1S 0.00834 0.01059 0.01420 -0.00978 0.12931 58 22 H 1S 0.00512 0.00238 0.02676 -0.00327 0.13228 6 7 8 9 10 O O O O O Eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 1 1 C 1S -0.08893 0.29425 -0.19728 -0.21815 -0.28246 2 1PX 0.09748 0.08123 0.12090 -0.17936 0.19761 3 1PY 0.03030 0.00462 0.01680 -0.07722 -0.03251 4 1PZ 0.00907 -0.02936 -0.00767 -0.03392 -0.04686 5 2 C 1S -0.32922 -0.02294 -0.27126 0.28337 -0.11179 6 1PX 0.09350 0.11260 0.02848 -0.07388 -0.07519 7 1PY 0.06928 0.13630 -0.04387 -0.10084 -0.20795 8 1PZ -0.04475 0.02811 -0.07033 -0.01923 -0.04252 9 3 C 1S 0.27403 -0.10132 0.35866 0.21741 0.10250 10 1PX 0.08212 -0.05199 0.05803 -0.01610 0.02666 11 1PY -0.06431 0.15791 -0.00244 -0.13850 0.22353 12 1PZ 0.02828 0.02677 -0.02502 -0.08165 0.02842 13 4 C 1S 0.12617 0.23408 0.15120 -0.28489 0.30368 14 1PX 0.04868 -0.10511 0.08698 0.04460 0.16929 15 1PY -0.05728 0.06485 -0.07240 -0.10635 -0.02177 16 1PZ -0.04871 0.04947 -0.09632 -0.10241 -0.07652 17 5 H 1S -0.14186 -0.02297 -0.11034 0.13650 -0.06010 18 6 H 1S 0.10081 -0.03575 0.17645 0.12163 0.06999 19 7 C 1S 0.22800 -0.22814 0.07813 0.13545 -0.22837 20 1PX 0.03025 -0.05426 -0.07941 -0.05749 -0.02451 21 1PY 0.17775 -0.14467 0.15403 0.15139 -0.05112 22 1PZ 0.02993 -0.05948 -0.09748 -0.05461 -0.03322 23 8 C 1S -0.27672 -0.18698 -0.05981 0.14701 0.22044 24 1PX 0.00857 0.04249 -0.07455 0.10279 -0.03461 25 1PY -0.15834 -0.04351 -0.12955 0.15616 -0.00796 26 1PZ 0.15385 0.10945 0.00102 -0.04861 -0.07945 27 9 O 1S -0.12093 0.13973 -0.09441 -0.15075 0.22773 28 1PX 0.00377 -0.00984 -0.01531 -0.00994 -0.05698 29 1PY 0.05726 -0.05669 0.04930 0.07009 -0.11463 30 1PZ 0.00304 -0.01124 -0.02285 -0.00582 -0.07615 31 10 O 1S 0.14606 0.07521 0.07185 -0.12567 -0.18457 32 1PX -0.00469 0.00914 -0.01615 0.01999 -0.05409 33 1PY -0.05455 -0.02528 -0.04095 0.05409 0.02792 34 1PZ 0.04318 0.04148 0.00541 -0.03981 -0.12550 35 11 O 1S -0.01052 -0.05591 -0.20740 -0.14228 0.17862 36 1PX -0.12003 0.14613 0.06995 0.00754 0.13016 37 1PY 0.17415 -0.19460 -0.09950 -0.04120 -0.00292 38 1PZ -0.13874 0.17172 0.08052 0.01072 0.14734 39 12 O 1S 0.01332 -0.03018 0.14752 -0.24081 -0.22080 40 1PX -0.18361 -0.17072 0.06667 -0.02394 0.16855 41 1PY -0.24201 -0.21357 0.08342 -0.06048 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0.00000 0.83385 58 22 H 1S 0.00000 0.00000 0.83364 Gross orbital populations: 1 1 1 C 1S 1.12281 2 1PX 0.97023 3 1PY 1.01815 4 1PZ 1.02410 5 2 C 1S 1.16337 6 1PX 0.98140 7 1PY 0.99993 8 1PZ 1.04904 9 3 C 1S 1.16410 10 1PX 0.95345 11 1PY 0.99152 12 1PZ 1.08687 13 4 C 1S 1.12367 14 1PX 1.03748 15 1PY 0.97543 16 1PZ 0.97308 17 5 H 1S 0.81667 18 6 H 1S 0.81794 19 7 C 1S 1.08704 20 1PX 0.72296 21 1PY 0.85698 22 1PZ 0.72628 23 8 C 1S 1.08722 24 1PX 0.73252 25 1PY 0.81137 26 1PZ 0.76421 27 9 O 1S 1.85344 28 1PX 1.59489 29 1PY 1.47273 30 1PZ 1.58369 31 10 O 1S 1.85271 32 1PX 1.64876 33 1PY 1.63489 34 1PZ 1.35753 35 11 O 1S 1.84992 36 1PX 1.61266 37 1PY 1.39846 38 1PZ 1.55230 39 12 O 1S 1.85064 40 1PX 1.55826 41 1PY 1.42925 42 1PZ 1.59197 43 13 C 1S 1.10546 44 1PX 1.07773 45 1PY 0.85378 46 1PZ 1.13967 47 14 H 1S 0.84761 48 15 H 1S 0.84786 49 16 H 1S 0.84437 50 17 C 1S 1.10637 51 1PX 1.12000 52 1PY 0.84832 53 1PZ 1.10441 54 18 H 1S 0.84383 55 19 H 1S 0.84591 56 20 H 1S 0.84729 57 21 H 1S 0.83385 58 22 H 1S 0.83364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135282 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109668 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.816672 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817944 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 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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 0.845912 0.000000 0.000000 0.000000 20 H 0.000000 0.847289 0.000000 0.000000 21 H 0.000000 0.000000 0.833848 0.000000 22 H 0.000000 0.000000 0.000000 0.833638 Mulliken charges: 1 1 C -0.135282 2 C -0.193738 3 C -0.195930 4 C -0.109668 5 H 0.183328 6 H 0.182056 7 C 0.606735 8 C 0.604673 9 O -0.504748 10 O -0.493890 11 O -0.413331 12 O -0.430118 13 C -0.176636 14 H 0.152395 15 H 0.152138 16 H 0.155634 17 C -0.179104 18 H 0.156174 19 H 0.154088 20 H 0.152711 21 H 0.166152 22 H 0.166362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030870 2 C -0.010410 3 C -0.013874 4 C 0.056694 7 C 0.606735 8 C 0.604673 9 O -0.504748 10 O -0.493890 11 O -0.413331 12 O -0.430118 13 C 0.283531 17 C 0.283869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2766 Y= 1.4105 Z= -0.3207 Tot= 1.4727 N-N= 4.241752748723D+02 E-N=-7.641444438809D+02 KE=-3.947005612137D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.183372 -0.982073 2 O -1.180303 -0.975850 3 O -1.123926 -0.922057 4 O -1.120296 -0.917754 5 O -1.077842 -1.058905 6 O -0.990040 -0.932936 7 O -0.964173 -0.912071 8 O -0.895681 -0.885254 9 O -0.873954 -0.853032 10 O -0.783688 -0.729454 11 O -0.760234 -0.688511 12 O -0.702027 -0.649987 13 O -0.660214 -0.565849 14 O -0.640035 -0.574062 15 O -0.631310 -0.540152 16 O -0.618368 -0.496524 17 O -0.608520 -0.509138 18 O -0.597200 -0.528652 19 O -0.590548 -0.524067 20 O -0.544559 -0.494955 21 O -0.533360 -0.480113 22 O -0.530738 -0.475569 23 O -0.525009 -0.463869 24 O -0.517819 -0.447414 25 O -0.491722 -0.448581 26 O -0.480209 -0.402440 27 O -0.475250 -0.408579 28 O -0.421583 -0.296810 29 O -0.416225 -0.282573 30 O -0.414896 -0.286507 31 O -0.408502 -0.261841 32 O -0.381914 -0.363144 33 O -0.365767 -0.376306 34 V -0.065829 -0.309726 35 V 0.003635 -0.293605 36 V 0.026064 -0.207993 37 V 0.039995 -0.211088 38 V 0.047086 -0.199181 39 V 0.048828 -0.195474 40 V 0.106848 -0.207363 41 V 0.108924 -0.182387 42 V 0.117517 -0.174297 43 V 0.125057 -0.150082 44 V 0.128357 -0.113476 45 V 0.137027 -0.167672 46 V 0.162498 -0.094576 47 V 0.169055 -0.067826 48 V 0.175184 -0.236607 49 V 0.186029 -0.257543 50 V 0.193766 -0.242765 51 V 0.194652 -0.250616 52 V 0.195326 -0.248580 53 V 0.195454 -0.236012 54 V 0.196968 -0.224169 55 V 0.205509 -0.256395 56 V 0.208222 -0.238706 57 V 0.210046 -0.271265 58 V 0.210794 -0.268342 Total kinetic energy from orbitals=-3.947005612137D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||TRIAL 4 extension optimisation to a minimum fro zen transition state jjr115||0,1|C,0.0506708861,2.3486247574,-0.393697 6184|C,0.8139191275,1.4427291474,0.5329017034|C,-1.299112805,0.8693212 145,0.7480550505|C,-1.2796489513,1.9900116216,-0.2549678896|H,1.113238 5076,1.8240597843,1.5042594724|H,-1.5338375599,1.0980776213,1.78257339 27|C,-1.4771142344,-0.5304925308,0.322866713|C,1.5457907126,0.28824932 4,-0.0136409563|O,-1.1482934998,-1.531611642,0.9195926306|O,1.51625680 01,-0.2104379523,-1.114911019|O,-2.1202843491,-0.5780336535,-0.8916263 729|O,2.355278488,-0.2066276403,0.9897926996|C,3.0917583571,-1.4236152 823,0.6938499892|H,2.3960891531,-2.2679387174,0.7489219135|H,3.5532129 818,-1.3609000767,-0.2973414091|H,3.8372809431,-1.455378463,1.49484579 51|C,-2.2932680083,-1.894944532,-1.4846542735|H,-3.0508940904,-1.71366 52642,-2.2537186096|H,-1.3351876215,-2.201882241,-1.918282085|H,-2.631 6606641,-2.6148565316,-0.7321341673|H,0.5083410568,3.0993068082,-1.005 0208224|H,-2.1575762301,2.3702602483,-0.7376781369||Version=EM64W-G09R evD.01|State=1-A|HF=-0.1412597|RMSD=4.114e-009|RMSF=1.522e-002|Dipole= -0.1721532,0.5387211,0.125844|PG=C01 [X(C8H10O4)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:53:03 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\TRIAL 4 extension optimisation to a minimum frozen transition state jjr115.chk" ---------------------------------------------------------------------- TRIAL 4 extension optimisation to a minimum frozen transition state jj r115 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0506708861,2.3486247574,-0.3936976184 C,0,0.8139191275,1.4427291474,0.5329017034 C,0,-1.299112805,0.8693212145,0.7480550505 C,0,-1.2796489513,1.9900116216,-0.2549678896 H,0,1.1132385076,1.8240597843,1.5042594724 H,0,-1.5338375599,1.0980776213,1.7825733927 C,0,-1.4771142344,-0.5304925308,0.322866713 C,0,1.5457907126,0.288249324,-0.0136409563 O,0,-1.1482934998,-1.531611642,0.9195926306 O,0,1.5162568001,-0.2104379523,-1.114911019 O,0,-2.1202843491,-0.5780336535,-0.8916263729 O,0,2.355278488,-0.2066276403,0.9897926996 C,0,3.0917583571,-1.4236152823,0.6938499892 H,0,2.3960891531,-2.2679387174,0.7489219135 H,0,3.5532129818,-1.3609000767,-0.2973414091 H,0,3.8372809431,-1.455378463,1.4948457951 C,0,-2.2932680083,-1.894944532,-1.4846542735 H,0,-3.0508940904,-1.7136652642,-2.2537186096 H,0,-1.3351876215,-2.201882241,-1.918282085 H,0,-2.6316606641,-2.6148565316,-0.7321341673 H,0,0.5083410568,3.0993068082,-1.0050208224 H,0,-2.1575762301,2.3702602483,-0.7376781369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3848 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4721 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5041 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4738 calculate D2E/DX2 analytically ! ! R10 R(4,22) 1.0716 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.211 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3751 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.2093 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.381 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4546 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4529 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0954 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0951 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 105.6543 frozen, calculate D2E/DX2 analyt! ! A2 A(2,1,21) 123.8549 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 130.4904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 74.3244 frozen, calculate D2E/DX2 analyt! ! A5 A(1,2,5) 118.6609 calculate D2E/DX2 analytically ! ! A6 A(1,2,8) 119.7322 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 118.0721 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 74.2261 frozen, calculate D2E/DX2 analyt! ! A9 A(4,3,6) 118.7799 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.1226 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 116.6879 calculate D2E/DX2 analytically ! ! A12 A(1,4,3) 105.7946 frozen, calculate D2E/DX2 analyt! ! A13 A(1,4,22) 130.5433 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 123.6532 calculate D2E/DX2 analytically ! ! A15 A(3,7,9) 127.609 calculate D2E/DX2 analytically ! ! A16 A(3,7,11) 110.1293 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 122.2513 calculate D2E/DX2 analytically ! ! A18 A(2,8,10) 130.4933 calculate D2E/DX2 analytically ! ! A19 A(2,8,12) 107.619 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.8877 calculate D2E/DX2 analytically ! ! A21 A(7,11,17) 116.5511 calculate D2E/DX2 analytically ! ! A22 A(8,12,13) 116.6978 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 108.268 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 110.4855 calculate D2E/DX2 analytically ! ! A25 A(12,13,16) 102.7365 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 110.9314 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 111.9228 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 112.1445 calculate D2E/DX2 analytically ! ! A29 A(11,17,18) 102.6388 calculate D2E/DX2 analytically ! ! A30 A(11,17,19) 108.121 calculate D2E/DX2 analytically ! ! A31 A(11,17,20) 110.5966 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.937 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 112.1975 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 110.9821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -99.3164 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 102.2831 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,5) 80.4838 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,8) -77.9167 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2522 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,22) -179.1764 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) 179.966 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,22) 1.0418 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,10) -11.49 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,12) 168.4697 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,10) -170.0159 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,12) 9.9437 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 98.0195 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,22) -82.9626 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -103.5085 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,22) 75.5094 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,9) 157.297 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,11) -23.8699 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,9) -43.8018 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,11) 135.0313 calculate D2E/DX2 analytically ! ! D21 D(3,7,11,17) 176.2283 calculate D2E/DX2 analytically ! ! D22 D(9,7,11,17) -4.8648 calculate D2E/DX2 analytically ! ! D23 D(2,8,12,13) 175.2011 calculate D2E/DX2 analytically ! ! D24 D(10,8,12,13) -4.835 calculate D2E/DX2 analytically ! ! D25 D(7,11,17,18) 164.3914 calculate D2E/DX2 analytically ! ! D26 D(7,11,17,19) -77.1693 calculate D2E/DX2 analytically ! ! D27 D(7,11,17,20) 44.5309 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,14) -76.3395 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,15) 45.3242 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,16) 165.125 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 0.050671 2.348625 -0.393698 2 6 0 0.813919 1.442729 0.532902 3 6 0 -1.299113 0.869321 0.748055 4 6 0 -1.279649 1.990012 -0.254968 5 1 0 1.113239 1.824060 1.504259 6 1 0 -1.533838 1.098078 1.782573 7 6 0 -1.477114 -0.530493 0.322867 8 6 0 1.545791 0.288249 -0.013641 9 8 0 -1.148293 -1.531612 0.919593 10 8 0 1.516257 -0.210438 -1.114911 11 8 0 -2.120284 -0.578034 -0.891626 12 8 0 2.355278 -0.206628 0.989793 13 6 0 3.091758 -1.423615 0.693850 14 1 0 2.396089 -2.267939 0.748922 15 1 0 3.553213 -1.360900 -0.297341 16 1 0 3.837281 -1.455378 1.494846 17 6 0 -2.293268 -1.894945 -1.484654 18 1 0 -3.050894 -1.713665 -2.253719 19 1 0 -1.335188 -2.201882 -1.918282 20 1 0 -2.631661 -2.614857 -0.732134 21 1 0 0.508341 3.099307 -1.005021 22 1 0 -2.157576 2.370260 -0.737678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503922 0.000000 3 C 2.305180 2.199998 0.000000 4 C 1.384774 2.302886 1.504121 0.000000 5 H 2.237512 1.085606 2.702371 2.974614 0.000000 6 H 2.968281 2.681870 1.085197 2.238690 2.758898 7 C 3.337201 3.030933 1.473753 2.593420 3.694527 8 C 2.573902 1.472131 3.001883 3.307165 2.202235 9 O 4.268311 3.584203 2.411773 3.714657 4.088630 10 O 3.035934 2.437525 3.544408 3.660406 3.340907 11 O 3.677813 3.836967 2.336175 2.776123 4.686789 12 O 3.708716 2.303240 3.817156 4.425760 2.435371 13 C 4.965961 3.664749 4.953811 5.626927 3.888277 14 H 5.302756 4.039676 4.847362 5.713929 4.354388 15 H 5.102711 4.006666 5.441673 5.881068 4.398092 16 H 5.689943 4.297101 5.687220 6.412139 4.263239 17 C 4.969116 4.986503 3.689783 4.199099 5.862498 18 H 5.438895 5.715318 4.330266 4.566129 6.631583 19 H 4.995205 4.889801 4.067302 4.510174 5.823812 20 H 5.652043 5.471411 4.013245 4.822907 6.223319 21 H 1.070842 2.280972 3.363480 2.233836 2.879000 22 H 2.234982 3.362212 2.279733 1.071613 4.002855 6 7 8 9 10 6 H 0.000000 7 C 2.187739 0.000000 8 C 3.655998 3.149846 0.000000 9 O 2.794395 1.210968 3.382441 0.000000 10 O 4.405758 3.336152 1.209280 3.603406 0.000000 11 O 3.210080 1.375108 3.867998 2.265964 3.661887 12 O 4.178036 3.903449 1.380961 3.746402 2.265778 13 C 5.379627 4.670106 2.412683 4.247430 2.688051 14 H 5.276630 4.266374 2.799751 3.624080 2.912265 15 H 6.020855 5.135993 2.613412 4.859448 2.478139 16 H 5.954145 5.520122 3.250646 5.019231 3.707811 17 C 4.495519 2.407274 4.654953 2.687635 4.181716 18 H 5.147719 3.242757 5.491368 3.704448 4.941198 19 H 4.962412 2.799363 4.257752 2.921939 3.569593 20 H 4.616801 2.605874 5.137641 2.470222 4.809674 21 H 3.993256 4.345200 3.156134 5.281475 3.461558 22 H 2.891222 3.162618 4.309748 4.357729 4.505481 11 12 13 14 15 11 O 0.000000 12 O 4.869121 0.000000 13 C 5.513087 1.452943 0.000000 14 H 5.093605 2.075738 1.095386 0.000000 15 H 5.758005 2.103356 1.095141 1.804528 0.000000 16 H 6.477466 2.002695 1.094718 1.814853 1.817018 17 C 1.454599 5.530125 5.828082 5.207500 5.989679 18 H 2.002745 6.482147 6.819419 6.244413 6.896817 19 H 2.075399 5.104653 5.198729 4.587022 5.218348 20 H 2.106084 5.799497 6.017476 5.252823 6.325671 21 H 4.521655 4.280147 5.478780 5.953758 5.446605 22 H 2.952546 5.476346 6.633120 6.667739 6.835830 16 17 18 19 20 16 H 0.000000 17 C 6.830393 0.000000 18 H 7.846362 1.094678 0.000000 19 H 6.241886 1.095519 1.815082 0.000000 20 H 6.939095 1.095020 1.817449 1.805086 0.000000 21 H 6.170602 5.746443 6.114908 5.686409 6.525775 22 H 7.453723 4.332246 4.446891 4.793186 5.007612 21 22 21 H 0.000000 22 H 2.776706 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 -0.089359 2.371903 0.535472 2 6 0 -0.994017 1.464239 -0.251624 3 6 0 1.041390 1.048217 -0.975526 4 6 0 1.191207 2.112534 0.076693 5 1 0 -1.528835 1.873098 -1.103297 6 1 0 1.019402 1.344753 -2.019191 7 6 0 1.388863 -0.355959 -0.693567 8 6 0 -1.516314 0.236173 0.369849 9 8 0 0.987319 -1.345583 -1.264401 10 8 0 -1.207385 -0.314651 1.401117 11 8 0 2.295301 -0.421103 0.338445 12 8 0 -2.506120 -0.261219 -0.454734 13 6 0 -3.086998 -1.539145 -0.079860 14 1 0 -2.377260 -2.330073 -0.345524 15 1 0 -3.311287 -1.558557 0.991892 16 1 0 -3.993605 -1.581024 -0.692001 17 6 0 2.671879 -1.751550 0.790065 18 1 0 3.574704 -1.558249 1.378164 19 1 0 1.857292 -2.144869 1.408054 20 1 0 2.867477 -2.407485 -0.064663 21 1 0 -0.434971 3.057522 1.281917 22 1 0 2.134261 2.526854 0.372230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276025 0.7352179 0.5686927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.168864222468 4.482247202754 1.011895481175 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 -1.878420452888 2.767010860028 -0.475501090195 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 1.967942131894 1.980843003507 -1.843477247438 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 2.251054964869 3.992111396981 0.144927971545 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 -2.889078920274 3.539642188928 -2.084928584324 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 1.926390454709 2.541215264879 -3.815717870152 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 2.624570698380 -0.672664776873 -1.310651661162 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 -2.865418925936 0.446303171856 0.698913368235 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 1.865763370812 -2.542783200911 -2.389371494271 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 -2.281627278051 -0.594603297344 2.647726528829 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 4.337490240976 -0.795770275083 0.639567473715 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 -4.735881283664 -0.493632806507 -0.859322831123 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 -5.833579864405 -2.908562877688 -0.150913195522 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 -4.492371261383 -4.403199777017 -0.652944898974 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 -6.257426069353 -2.945246825328 1.874403575664 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 -7.546819286253 -2.987701481226 -1.307692028983 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 5.049119071260 -3.309949582675 1.493007003817 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 6.755211992378 -2.944663470159 2.604352728534 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 3.509772612452 -4.053214389818 2.660836512377 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 5.418746365716 -4.549486516298 -0.122195275235 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 -0.821976276941 5.777879502137 2.422472428958 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 4.033169584139 4.775061755320 0.703412212192 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 424.1752748723 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\TRIAL 4 extension optimisation to a minimum frozen transition state 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) = -0.141259697513 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9964 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=2.72D-01 Max=5.74D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=7.36D-02 Max=6.32D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.93D-02 Max=3.02D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=3.46D-03 Max=4.21D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=6.87D-04 Max=9.39D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-04 Max=9.88D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.30D-05 Max=1.26D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 69 RMS=3.40D-06 Max=2.16D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 44 RMS=5.46D-07 Max=6.89D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 8 RMS=1.47D-07 Max=1.95D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.86D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=3.16D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 92.54 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 -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 Alpha occ. eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 Alpha occ. eigenvalues -- -0.76023 -0.70203 -0.66021 -0.64003 -0.63131 Alpha occ. eigenvalues -- -0.61837 -0.60852 -0.59720 -0.59055 -0.54456 Alpha occ. eigenvalues -- -0.53336 -0.53074 -0.52501 -0.51782 -0.49172 Alpha occ. eigenvalues -- -0.48021 -0.47525 -0.42158 -0.41622 -0.41490 Alpha occ. eigenvalues -- -0.40850 -0.38191 -0.36577 Alpha virt. eigenvalues -- -0.06583 0.00364 0.02606 0.03999 0.04709 Alpha virt. eigenvalues -- 0.04883 0.10685 0.10892 0.11752 0.12506 Alpha virt. eigenvalues -- 0.12836 0.13703 0.16250 0.16906 0.17518 Alpha virt. eigenvalues -- 0.18603 0.19377 0.19465 0.19533 0.19545 Alpha virt. eigenvalues -- 0.19697 0.20551 0.20822 0.21005 0.21079 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18337 -1.18030 -1.12393 -1.12030 -1.07784 1 1 C 1S 0.03088 0.03061 0.05222 -0.02767 0.43477 2 1PX -0.00573 -0.00919 0.01565 -0.00224 0.06831 3 1PY -0.02226 -0.01796 -0.01465 0.00661 -0.10011 4 1PZ -0.00682 -0.00233 -0.01213 0.00018 -0.11098 5 2 C 1S 0.07778 0.07884 0.02022 0.03236 0.37885 6 1PX -0.00315 -0.01902 0.02414 -0.04643 0.09914 7 1PY -0.05018 -0.05622 0.01327 -0.03116 0.03306 8 1PZ 0.03355 0.04753 0.01236 -0.02763 0.04279 9 3 C 1S 0.09976 -0.04430 0.06541 -0.00419 0.38523 10 1PX 0.00480 -0.01606 0.02893 0.00621 -0.02963 11 1PY -0.07959 0.06062 0.00358 -0.00445 0.06068 12 1PZ 0.00941 0.00704 0.05307 0.00335 0.09848 13 4 C 1S 0.02410 0.01292 0.07637 -0.01479 0.44124 14 1PX -0.01096 -0.01068 -0.01067 0.01022 -0.14763 15 1PY -0.01887 0.00353 -0.02348 -0.00202 -0.05981 16 1PZ -0.00511 0.00378 -0.00775 -0.00315 -0.03401 17 5 H 1S 0.01901 0.01700 0.00147 0.03100 0.14147 18 6 H 1S 0.03533 -0.01772 0.00754 -0.00343 0.14137 19 7 C 1S 0.40759 -0.29543 0.08282 0.01447 0.11969 20 1PX -0.04532 0.02538 0.21658 0.05231 -0.04426 21 1PY -0.19537 0.16019 0.11805 0.01908 0.15289 22 1PZ -0.06788 0.05653 0.26746 0.06094 -0.01437 23 8 C 1S 0.30489 0.39603 -0.01760 0.08370 0.10293 24 1PX 0.02442 0.01884 0.05515 -0.22216 0.03734 25 1PY -0.09651 -0.13373 0.01729 -0.03063 0.13117 26 1PZ 0.12765 0.17911 0.05819 -0.27700 -0.10741 27 9 O 1S 0.51209 -0.39362 -0.34619 -0.07568 -0.06118 28 1PX 0.09524 -0.07539 0.00520 0.00202 -0.01682 29 1PY 0.21425 -0.15940 -0.09626 -0.02280 0.03342 30 1PZ 0.13479 -0.10039 -0.00276 -0.00006 -0.00958 31 10 O 1S 0.38876 0.52363 0.06418 -0.32840 -0.14284 32 1PX -0.05559 -0.07897 0.00806 -0.02167 0.02496 33 1PY 0.08640 0.11425 0.01783 -0.07456 0.01787 34 1PZ -0.17610 -0.23167 -0.00900 0.05060 0.00936 35 11 O 1S 0.20768 -0.15691 0.73361 0.17700 -0.11926 36 1PX -0.07515 0.05225 -0.07693 -0.01531 -0.04285 37 1PY -0.06599 0.05406 -0.11337 -0.03150 0.09849 38 1PZ -0.08704 0.06400 -0.08235 -0.01763 -0.03822 39 12 O 1S 0.14484 0.19956 -0.17481 0.74525 -0.00208 40 1PX 0.05320 0.06717 -0.01452 0.06368 0.04591 41 1PY -0.01171 -0.01878 0.01774 -0.06592 0.06458 42 1PZ 0.07925 0.10801 -0.03326 0.13632 -0.00640 43 13 C 1S 0.05680 0.08000 -0.05801 0.23903 -0.06243 44 1PX 0.02843 0.03839 -0.01890 0.07806 -0.00534 45 1PY 0.03338 0.04677 -0.03500 0.14741 -0.01310 46 1PZ 0.00816 0.01077 0.00667 -0.02950 0.00217 47 14 H 1S 0.02413 0.03293 -0.02117 0.08590 -0.02428 48 15 H 1S 0.03044 0.04242 -0.02124 0.08618 -0.02660 49 16 H 1S 0.01333 0.01938 -0.01988 0.08241 -0.02514 50 17 C 1S 0.07981 -0.06330 0.22676 0.05836 -0.11959 51 1PX -0.03178 0.02374 -0.05285 -0.01272 0.01037 52 1PY 0.03771 -0.02944 0.14268 0.03538 -0.04071 53 1PZ -0.03838 0.02961 -0.06203 -0.01540 0.01540 54 18 H 1S 0.01911 -0.01568 0.07792 0.02032 -0.04757 55 19 H 1S 0.03320 -0.02554 0.08127 0.02070 -0.04479 56 20 H 1S 0.04237 -0.03332 0.08100 0.02105 -0.04668 57 21 H 1S 0.00834 0.01059 0.01420 -0.00978 0.12931 58 22 H 1S 0.00512 0.00238 0.02676 -0.00327 0.13228 6 7 8 9 10 O O O O O Eigenvalues -- -0.99004 -0.96417 -0.89568 -0.87395 -0.78369 1 1 C 1S -0.08893 0.29425 -0.19728 -0.21815 -0.28246 2 1PX 0.09748 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-0.01153 0.03719 2 1PX -0.14419 -0.06747 0.03979 0.02054 -0.12830 3 1PY -0.08173 0.15656 -0.07152 0.18189 0.09654 4 1PZ -0.12491 0.17484 0.11110 0.16277 0.10719 5 2 C 1S 0.19339 -0.22095 -0.08095 0.07613 -0.02888 6 1PX 0.04745 0.08435 0.06269 -0.25798 -0.08130 7 1PY 0.11598 0.04398 -0.26770 -0.03537 0.01090 8 1PZ -0.11255 0.12194 0.28677 -0.10735 0.12491 9 3 C 1S 0.24206 0.13684 -0.02308 -0.08813 0.09385 10 1PX -0.07837 -0.00601 0.01447 0.10485 0.13253 11 1PY 0.11254 -0.15968 -0.13519 -0.19018 0.15342 12 1PZ -0.15458 -0.20519 0.10032 -0.07411 -0.22004 13 4 C 1S -0.15651 -0.20383 0.02515 0.12664 -0.02159 14 1PX -0.03849 -0.17017 0.04403 0.28647 0.12449 15 1PY -0.10354 0.04059 -0.03132 0.20666 0.03193 16 1PZ -0.17392 0.05614 0.09542 0.17961 -0.06922 17 5 H 1S 0.15770 -0.17937 -0.26362 0.16954 -0.04638 18 6 H 1S 0.22185 0.15687 -0.09877 -0.03099 0.21085 19 7 C 1S -0.21008 0.00572 0.02300 0.09448 -0.09035 20 1PX -0.08285 -0.10502 -0.13168 -0.04002 0.34465 21 1PY 0.04135 0.14711 0.09760 0.08714 -0.02134 22 1PZ -0.11947 -0.18585 -0.03775 -0.20816 -0.07879 23 8 C 1S -0.19171 0.07963 0.13946 -0.04275 0.06596 24 1PX 0.06599 -0.13023 0.29589 -0.04994 -0.05603 25 1PY 0.03407 -0.14947 0.20564 0.16557 0.15516 26 1PZ 0.04242 0.00800 0.08806 -0.05256 0.15678 27 9 O 1S 0.19042 -0.01678 0.00632 -0.13155 0.14494 28 1PX -0.09235 -0.06865 -0.10406 0.03333 0.22316 29 1PY -0.06879 0.10875 0.06724 0.23403 -0.21190 30 1PZ -0.13177 -0.11917 -0.02995 -0.08068 -0.18331 31 10 O 1S 0.20235 -0.16071 -0.21050 0.21642 -0.11433 32 1PX 0.06994 -0.12275 0.16225 0.03451 -0.10562 33 1PY -0.03384 -0.02134 0.28145 -0.01242 0.21582 34 1PZ 0.13060 -0.12271 -0.16421 0.23195 -0.01849 35 11 O 1S 0.24321 0.13918 0.06232 0.06032 -0.02718 36 1PX 0.20993 0.19647 0.05682 0.20631 0.11773 37 1PY -0.02735 -0.02129 0.03738 0.00249 0.07179 38 1PZ 0.22369 0.17904 0.15718 0.08651 -0.33958 39 12 O 1S 0.17172 -0.12646 0.11818 0.06375 0.01950 40 1PX -0.16197 0.16380 -0.22962 -0.05890 -0.21826 41 1PY -0.07906 0.04516 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41 1PY 0.11926 -0.15199 -0.24695 0.36293 0.09523 42 1PZ 0.03781 -0.31618 0.16262 -0.09141 -0.09814 43 13 C 1S 0.01627 0.01981 -0.04488 0.05367 -0.00493 44 1PX -0.05558 0.23106 0.17440 -0.23703 -0.30834 45 1PY -0.03840 -0.24501 0.14576 -0.16949 0.04883 46 1PZ 0.06880 -0.22863 0.06280 0.05198 -0.17360 47 14 H 1S -0.00612 0.25928 -0.03164 0.00180 -0.13503 48 15 H 1S 0.06158 -0.16492 -0.00944 0.09883 -0.07645 49 16 H 1S 0.01483 -0.02387 -0.15004 0.14800 0.25008 50 17 C 1S 0.08873 0.01818 0.01971 -0.00494 0.01281 51 1PX 0.08255 0.11528 0.35421 0.17349 0.00889 52 1PY -0.21640 -0.09638 0.02621 0.03132 -0.10804 53 1PZ 0.25370 -0.08284 -0.03455 -0.13432 0.13481 54 18 H 1S 0.15899 0.03214 0.19808 0.04839 0.05122 55 19 H 1S 0.15232 -0.05191 -0.18029 -0.14549 0.08343 56 20 H 1S 0.01473 0.10513 0.05965 0.07528 -0.01927 57 21 H 1S 0.07870 0.09664 -0.18990 -0.15708 -0.09950 58 22 H 1S -0.01182 0.00377 0.02183 -0.24150 -0.11423 21 22 23 24 25 O O O O O Eigenvalues -- -0.53336 -0.53074 -0.52501 -0.51782 -0.49172 1 1 C 1S 0.00570 -0.00705 0.00862 -0.01573 -0.01251 2 1PX -0.07741 0.17618 -0.14310 0.23026 0.19044 3 1PY -0.06389 -0.10702 0.04868 0.04014 0.22224 4 1PZ -0.09930 -0.05468 0.04831 -0.00320 0.22607 5 2 C 1S -0.03031 0.05171 -0.00077 -0.01186 -0.04719 6 1PX 0.01597 0.02247 0.06679 -0.08810 -0.24838 7 1PY 0.13136 -0.17389 -0.04798 -0.14938 -0.19581 8 1PZ 0.10962 0.09250 0.06326 -0.03860 -0.23384 9 3 C 1S -0.03869 -0.06024 0.00134 -0.00305 0.10091 10 1PX 0.07276 -0.02434 -0.02410 -0.11747 0.05925 11 1PY 0.17040 -0.06747 0.23962 0.01804 0.03978 12 1PZ -0.02486 -0.21503 -0.07405 -0.24334 0.25375 13 4 C 1S 0.01064 0.00703 -0.01562 -0.00551 0.00504 14 1PX -0.01029 -0.09494 0.09804 -0.15157 -0.19754 15 1PY -0.03770 0.13734 -0.02521 0.15039 -0.19518 16 1PZ -0.10916 0.16249 -0.12741 0.10364 -0.09055 17 5 H 1S -0.04759 -0.08170 -0.07164 0.00567 0.14419 18 6 H 1S 0.02696 0.10241 0.10188 0.17841 -0.11928 19 7 C 1S 0.01655 -0.01471 -0.00556 -0.01183 0.04774 20 1PX 0.14919 0.17241 0.00702 -0.15040 0.13170 21 1PY -0.13542 0.01899 -0.22369 -0.07791 0.02785 22 1PZ -0.08683 -0.15648 0.10322 0.17429 0.04420 23 8 C 1S 0.00259 -0.00276 0.00227 0.01047 0.03872 24 1PX -0.16243 0.10927 0.16566 -0.07332 0.00718 25 1PY 0.06591 0.12017 -0.08315 0.22127 0.08317 26 1PZ 0.13332 -0.11100 -0.13464 0.06396 -0.03561 27 9 O 1S -0.09915 0.00400 -0.11194 -0.02336 0.06236 28 1PX 0.29554 0.23504 0.08908 -0.25301 0.18015 29 1PY 0.14554 0.03640 0.07898 -0.01781 -0.18558 30 1PZ -0.00571 -0.26667 0.31045 0.29626 -0.04200 31 10 O 1S -0.03926 0.11037 0.02862 0.05113 0.03970 32 1PX -0.23883 0.20066 0.27405 -0.11165 0.01628 33 1PY 0.20004 -0.07336 -0.19495 0.21785 0.03344 34 1PZ 0.08311 0.17044 -0.11421 0.27384 0.09393 35 11 O 1S 0.02608 0.03937 0.02565 0.04721 -0.14784 36 1PX -0.03864 -0.06023 -0.00248 -0.03508 -0.03770 37 1PY 0.17036 0.07276 0.21780 0.14824 -0.23850 38 1PZ 0.06305 0.01516 -0.00575 -0.03394 -0.05576 39 12 O 1S 0.03923 -0.03145 0.00812 -0.01972 -0.07776 40 1PX 0.08293 -0.03215 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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 4.176637 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847605 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847862 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844366 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.179104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843826 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 0.845912 0.000000 0.000000 0.000000 20 H 0.000000 0.847289 0.000000 0.000000 21 H 0.000000 0.000000 0.833848 0.000000 22 H 0.000000 0.000000 0.000000 0.833638 Mulliken charges: 1 1 C -0.135282 2 C -0.193738 3 C -0.195930 4 C -0.109668 5 H 0.183328 6 H 0.182056 7 C 0.606735 8 C 0.604673 9 O -0.504748 10 O -0.493890 11 O -0.413331 12 O -0.430118 13 C -0.176637 14 H 0.152395 15 H 0.152138 16 H 0.155634 17 C -0.179104 18 H 0.156174 19 H 0.154088 20 H 0.152711 21 H 0.166152 22 H 0.166362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030870 2 C -0.010410 3 C -0.013874 4 C 0.056694 7 C 0.606735 8 C 0.604673 9 O -0.504748 10 O -0.493890 11 O -0.413331 12 O -0.430118 13 C 0.283531 17 C 0.283869 APT charges: 1 1 C -0.150827 2 C -0.354978 3 C -0.334462 4 C -0.130099 5 H 0.152022 6 H 0.152804 7 C 1.372682 8 C 1.383217 9 O -0.782178 10 O -0.747752 11 O -0.798585 12 O -0.827416 13 C -0.111698 14 H 0.129765 15 H 0.151274 16 H 0.158031 17 C -0.104600 18 H 0.156935 19 H 0.129448 20 H 0.153181 21 H 0.201486 22 H 0.201720 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050659 2 C -0.202956 3 C -0.181658 4 C 0.071621 7 C 1.372682 8 C 1.383217 9 O -0.782178 10 O -0.747752 11 O -0.798585 12 O -0.827416 13 C 0.327372 17 C 0.334964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2766 Y= 1.4105 Z= -0.3207 Tot= 1.4727 N-N= 4.241752748723D+02 E-N=-7.641444438820D+02 KE=-3.947005612097D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.183372 -0.982073 2 O -1.180303 -0.975850 3 O -1.123926 -0.922057 4 O -1.120296 -0.917754 5 O -1.077842 -1.058905 6 O -0.990040 -0.932936 7 O -0.964173 -0.912071 8 O -0.895681 -0.885254 9 O -0.873954 -0.853032 10 O -0.783688 -0.729454 11 O -0.760234 -0.688511 12 O -0.702027 -0.649987 13 O -0.660214 -0.565849 14 O -0.640035 -0.574062 15 O -0.631310 -0.540152 16 O -0.618368 -0.496524 17 O -0.608520 -0.509138 18 O -0.597200 -0.528652 19 O -0.590548 -0.524067 20 O -0.544559 -0.494955 21 O -0.533360 -0.480113 22 O -0.530738 -0.475569 23 O -0.525009 -0.463869 24 O -0.517819 -0.447414 25 O -0.491722 -0.448581 26 O -0.480209 -0.402440 27 O -0.475250 -0.408579 28 O -0.421583 -0.296810 29 O -0.416225 -0.282573 30 O -0.414896 -0.286507 31 O -0.408502 -0.261841 32 O -0.381914 -0.363144 33 O -0.365767 -0.376306 34 V -0.065829 -0.309726 35 V 0.003635 -0.293605 36 V 0.026064 -0.207993 37 V 0.039995 -0.211088 38 V 0.047086 -0.199181 39 V 0.048828 -0.195474 40 V 0.106848 -0.207363 41 V 0.108924 -0.182387 42 V 0.117517 -0.174297 43 V 0.125057 -0.150082 44 V 0.128357 -0.113476 45 V 0.137027 -0.167672 46 V 0.162498 -0.094576 47 V 0.169055 -0.067826 48 V 0.175184 -0.236607 49 V 0.186029 -0.257543 50 V 0.193766 -0.242765 51 V 0.194652 -0.250616 52 V 0.195326 -0.248580 53 V 0.195454 -0.236012 54 V 0.196968 -0.224169 55 V 0.205509 -0.256395 56 V 0.208222 -0.238706 57 V 0.210046 -0.271265 58 V 0.210794 -0.268342 Total kinetic energy from orbitals=-3.947005612097D+01 Exact polarizability: 128.683 -4.283 75.999 -4.431 5.746 72.941 Approx polarizability: 95.977 -2.768 56.210 -0.255 4.805 60.463 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 --- -230.4168 -0.0572 -0.0338 -0.0219 10.5347 22.9331 Low frequencies --- 32.0473 40.5712 45.3791 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 102.6607981 33.9247314 68.2101201 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 -- -230.3782 35.6014 38.2992 Red. masses -- 7.3445 5.1312 5.3795 Frc consts -- 0.2297 0.0038 0.0046 IR Inten -- 2.1595 0.8989 5.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.07 0.02 0.05 -0.01 -0.02 -0.02 -0.02 2 6 0.44 -0.22 -0.20 0.01 0.03 0.00 0.01 -0.04 -0.02 3 6 -0.43 0.00 0.15 -0.01 0.04 -0.02 0.00 0.00 -0.02 4 6 0.03 0.07 0.06 0.01 0.04 -0.02 -0.01 0.00 -0.02 5 1 0.42 -0.23 -0.21 -0.01 0.01 0.01 -0.02 -0.04 -0.01 6 1 -0.22 -0.02 0.12 -0.02 0.06 -0.02 -0.03 0.01 -0.02 7 6 -0.15 0.01 0.06 -0.05 0.03 -0.06 0.07 0.02 -0.04 8 6 0.12 -0.06 -0.06 0.06 0.03 0.04 0.05 -0.06 -0.03 9 8 -0.02 -0.01 0.00 0.02 0.07 -0.18 0.23 0.02 -0.16 10 8 -0.01 0.01 0.01 0.05 0.10 0.08 0.20 -0.17 -0.14 11 8 -0.07 0.05 -0.02 -0.20 -0.05 0.06 -0.10 0.03 0.10 12 8 0.06 0.02 -0.02 0.14 -0.09 0.01 -0.13 0.07 0.10 13 6 -0.02 0.05 0.00 0.24 -0.13 0.04 -0.18 0.10 0.12 14 1 -0.06 0.01 0.01 0.28 -0.08 0.00 -0.31 0.05 -0.08 15 1 -0.02 0.08 0.00 0.28 -0.14 0.05 0.03 0.04 0.17 16 1 -0.02 0.09 0.00 0.22 -0.19 0.07 -0.31 0.23 0.30 17 6 0.01 0.06 -0.04 -0.31 -0.08 0.05 -0.09 0.04 0.12 18 1 0.02 0.09 -0.06 -0.34 -0.16 0.13 -0.25 0.09 0.34 19 1 0.05 0.01 -0.02 -0.38 -0.05 -0.02 -0.21 -0.06 -0.10 20 1 0.02 0.07 -0.05 -0.28 -0.08 0.05 0.17 0.11 0.13 21 1 -0.16 -0.07 0.04 0.02 0.05 -0.01 -0.03 -0.01 -0.04 22 1 0.08 0.03 -0.11 0.02 0.03 -0.03 -0.02 0.00 -0.01 4 5 6 A A A Frequencies -- 53.0570 54.6288 71.5206 Red. masses -- 1.0618 1.0909 6.5480 Frc consts -- 0.0018 0.0019 0.0197 IR Inten -- 0.0686 0.5202 0.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 -0.03 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 7 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.09 -0.02 -0.06 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.09 0.03 0.06 9 8 0.03 0.00 -0.02 -0.01 -0.01 0.02 0.30 -0.01 -0.23 10 8 -0.01 0.00 0.01 -0.03 0.03 0.03 -0.30 0.17 0.20 11 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 -0.01 0.07 12 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.06 -0.04 13 6 -0.02 0.01 0.04 0.01 -0.01 -0.01 -0.13 0.04 0.06 14 1 0.16 0.01 0.53 -0.07 -0.01 -0.23 -0.31 -0.07 -0.08 15 1 -0.47 0.26 -0.06 0.22 -0.11 0.03 0.06 0.06 0.10 16 1 0.25 -0.21 -0.35 -0.11 0.09 0.16 -0.25 0.20 0.23 17 6 0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.13 -0.01 -0.07 18 1 -0.12 0.02 0.17 -0.27 0.07 0.39 0.29 0.01 -0.31 19 1 -0.07 -0.13 -0.21 -0.16 -0.27 -0.45 0.31 -0.02 0.15 20 1 0.23 0.08 -0.04 0.51 0.18 -0.06 -0.09 0.00 -0.12 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.02 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 132.6313 144.5357 175.5126 Red. masses -- 3.9624 3.8059 3.8146 Frc consts -- 0.0411 0.0468 0.0692 IR Inten -- 3.6128 0.8249 8.3640 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.07 -0.11 0.06 -0.05 -0.06 0.04 0.04 2 6 0.07 -0.09 0.02 -0.01 0.00 -0.10 -0.09 0.11 0.00 3 6 0.11 0.07 -0.07 0.07 0.06 0.08 -0.16 -0.06 0.08 4 6 0.05 0.02 -0.01 -0.07 0.07 0.08 -0.06 -0.16 0.17 5 1 0.12 -0.08 0.00 0.02 -0.04 -0.15 -0.20 0.19 0.10 6 1 0.16 0.12 -0.06 0.15 0.06 0.08 -0.29 0.04 0.11 7 6 0.05 0.06 -0.08 0.04 0.05 0.08 0.00 -0.07 -0.07 8 6 0.01 -0.08 0.00 0.03 -0.01 -0.11 0.02 0.06 -0.05 9 8 -0.08 0.07 0.01 -0.03 0.10 0.05 0.05 -0.09 -0.06 10 8 -0.10 -0.04 0.06 0.05 0.05 -0.08 0.06 0.09 -0.05 11 8 0.13 0.07 -0.15 0.07 -0.08 0.05 0.11 0.00 -0.15 12 8 0.07 -0.10 -0.06 0.05 -0.12 -0.08 0.07 -0.02 -0.07 13 6 -0.13 0.02 0.06 -0.08 0.02 0.20 0.03 0.04 0.06 14 1 -0.27 -0.11 0.09 -0.22 -0.12 0.21 -0.02 -0.02 0.08 15 1 -0.10 0.14 0.07 0.08 0.21 0.23 0.09 0.12 0.08 16 1 -0.16 0.13 0.09 -0.17 0.06 0.34 -0.01 0.03 0.12 17 6 -0.17 0.08 0.12 -0.01 -0.17 -0.12 -0.02 0.05 0.10 18 1 -0.25 0.03 0.27 0.05 -0.31 -0.17 -0.09 0.10 0.19 19 1 -0.34 0.29 0.02 0.00 -0.17 -0.11 -0.12 0.19 0.05 20 1 -0.10 -0.06 0.25 -0.13 -0.09 -0.21 0.07 -0.09 0.22 21 1 0.05 -0.24 0.19 -0.21 0.08 -0.11 -0.05 0.18 -0.08 22 1 0.03 0.10 -0.05 -0.11 0.10 0.17 0.00 -0.44 0.37 10 11 12 A A A Frequencies -- 182.4212 192.8260 269.5853 Red. masses -- 4.9163 3.7265 4.1295 Frc consts -- 0.0964 0.0816 0.1768 IR Inten -- 2.6509 10.7830 4.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.05 -0.07 0.15 -0.10 -0.11 -0.04 -0.06 2 6 0.07 -0.08 -0.10 -0.06 -0.01 0.09 0.01 -0.08 -0.13 3 6 -0.03 0.01 0.06 -0.09 -0.03 0.03 0.14 0.02 0.03 4 6 -0.04 0.06 0.02 -0.07 0.09 -0.10 -0.05 -0.04 0.11 5 1 0.14 -0.15 -0.18 -0.19 -0.11 0.11 0.06 -0.21 -0.21 6 1 0.01 0.01 0.06 -0.27 -0.10 0.01 0.32 0.11 0.05 7 6 0.12 0.03 0.01 0.04 0.00 0.02 -0.01 -0.03 -0.04 8 6 -0.08 0.03 0.02 0.08 -0.06 0.13 0.05 -0.03 0.04 9 8 0.11 0.04 -0.02 0.05 -0.01 0.03 -0.14 0.07 -0.12 10 8 -0.08 0.06 0.03 0.05 -0.08 0.12 0.15 0.15 0.10 11 8 0.24 -0.05 -0.10 0.09 -0.03 -0.02 -0.05 -0.07 -0.03 12 8 -0.23 0.11 0.15 0.16 -0.01 0.01 0.00 -0.01 0.11 13 6 0.09 -0.09 -0.03 -0.11 0.08 -0.16 -0.10 -0.01 -0.12 14 1 0.31 0.13 -0.10 -0.24 -0.03 -0.15 -0.13 -0.03 -0.15 15 1 0.04 -0.28 -0.05 -0.24 0.04 -0.19 -0.25 -0.14 -0.16 16 1 0.13 -0.26 -0.08 -0.05 0.30 -0.27 -0.03 0.13 -0.25 17 6 -0.11 -0.12 0.02 -0.06 -0.08 -0.01 0.11 0.03 0.09 18 1 -0.14 -0.29 0.12 -0.07 -0.17 0.02 0.08 0.22 0.08 19 1 -0.28 0.09 -0.07 -0.13 0.00 -0.05 0.17 -0.02 0.14 20 1 -0.15 -0.20 0.07 -0.10 -0.09 -0.01 0.21 -0.02 0.16 21 1 -0.16 0.03 -0.10 -0.07 0.32 -0.26 -0.21 -0.06 -0.09 22 1 -0.06 0.12 0.00 -0.07 0.11 -0.15 -0.10 -0.03 0.27 13 14 15 A A A Frequencies -- 290.3079 360.1356 392.8599 Red. masses -- 4.5305 2.9785 3.4225 Frc consts -- 0.2250 0.2276 0.3112 IR Inten -- 20.3006 8.1315 2.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.07 0.02 -0.06 0.16 0.17 0.10 -0.07 2 6 -0.03 0.00 -0.07 -0.03 0.06 0.06 0.03 0.05 0.05 3 6 -0.03 0.01 -0.10 -0.09 -0.02 0.02 -0.07 0.01 0.04 4 6 -0.02 -0.12 0.03 -0.05 0.13 -0.13 0.18 -0.05 0.02 5 1 -0.03 0.05 -0.03 0.09 0.17 0.04 -0.11 0.18 0.20 6 1 0.03 0.05 -0.09 -0.04 -0.16 -0.03 -0.36 -0.02 0.04 7 6 0.02 0.06 0.00 -0.03 -0.03 0.07 0.03 0.05 0.03 8 6 0.01 0.00 -0.01 -0.07 0.04 -0.04 -0.04 -0.02 -0.06 9 8 0.13 -0.09 0.18 0.02 0.01 -0.05 -0.04 0.11 -0.02 10 8 0.15 0.18 0.04 0.11 0.12 -0.05 0.01 0.06 -0.03 11 8 -0.01 0.14 0.05 0.05 -0.08 -0.02 0.02 0.02 0.04 12 8 0.00 -0.03 0.05 -0.01 -0.05 -0.04 -0.09 -0.14 0.04 13 6 -0.08 -0.02 -0.09 -0.05 -0.04 -0.03 -0.14 -0.17 -0.04 14 1 -0.10 -0.04 -0.10 -0.08 -0.06 -0.02 -0.16 -0.18 -0.07 15 1 -0.18 -0.09 -0.12 -0.08 -0.02 -0.04 -0.21 -0.22 -0.06 16 1 -0.03 0.08 -0.18 -0.05 0.00 -0.05 -0.10 -0.07 -0.12 17 6 -0.15 0.01 -0.18 0.05 -0.06 0.09 0.01 0.00 0.01 18 1 -0.09 -0.24 -0.20 0.03 0.02 0.11 0.01 -0.03 0.01 19 1 -0.18 0.02 -0.22 0.04 -0.03 0.09 0.00 0.00 0.00 20 1 -0.30 0.12 -0.30 0.10 -0.11 0.14 0.00 0.03 -0.02 21 1 0.02 -0.32 0.24 0.11 -0.32 0.43 0.21 0.34 -0.28 22 1 0.00 -0.21 0.11 -0.06 0.39 -0.47 0.25 -0.29 0.11 16 17 18 A A A Frequencies -- 440.3472 564.2729 612.3452 Red. masses -- 4.7353 5.0680 4.3679 Frc consts -- 0.5410 0.9508 0.9650 IR Inten -- 13.4415 10.3645 9.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 0.02 0.03 -0.06 -0.10 0.01 0.03 -0.02 2 6 0.07 0.05 0.07 -0.06 -0.02 -0.03 0.00 0.15 -0.17 3 6 0.16 0.04 0.15 0.04 -0.15 0.13 -0.07 0.11 -0.13 4 6 0.04 0.18 0.09 0.06 -0.09 0.00 0.01 -0.02 0.01 5 1 0.26 -0.03 -0.09 0.23 -0.21 -0.29 0.05 0.07 -0.23 6 1 0.48 0.18 0.17 0.42 -0.29 0.07 0.38 0.11 -0.13 7 6 -0.11 -0.10 -0.08 -0.19 -0.10 0.26 -0.13 0.09 0.05 8 6 -0.05 0.03 0.00 -0.17 0.12 0.14 -0.01 0.19 0.08 9 8 0.09 -0.25 0.03 -0.01 0.08 -0.16 0.09 0.02 0.05 10 8 0.02 0.01 -0.04 0.06 -0.05 -0.02 -0.09 -0.14 -0.07 11 8 -0.08 0.02 -0.12 0.11 0.14 0.02 0.00 -0.09 -0.06 12 8 -0.03 -0.08 0.02 0.06 -0.02 -0.04 0.11 -0.07 0.16 13 6 -0.08 -0.09 -0.01 0.01 0.02 0.00 -0.04 -0.06 0.00 14 1 -0.10 -0.11 -0.02 -0.01 0.00 0.01 -0.12 -0.11 -0.06 15 1 -0.11 -0.11 -0.02 0.03 0.05 0.01 -0.17 -0.20 -0.04 16 1 -0.06 -0.03 -0.05 0.00 0.03 0.02 0.04 0.22 -0.14 17 6 -0.06 0.07 -0.07 -0.06 0.10 -0.08 0.04 -0.08 0.05 18 1 -0.06 0.10 -0.08 -0.04 -0.19 -0.03 0.02 0.10 0.04 19 1 -0.06 0.08 -0.06 -0.15 0.14 -0.15 0.07 -0.06 0.09 20 1 -0.05 0.03 -0.04 -0.15 0.17 -0.17 0.11 -0.14 0.12 21 1 -0.05 0.26 -0.08 0.06 -0.07 -0.07 0.07 -0.25 0.27 22 1 -0.02 0.41 -0.03 0.04 0.02 -0.10 0.06 -0.28 0.19 19 20 21 A A A Frequencies -- 635.5953 661.9600 711.5769 Red. masses -- 4.9656 5.2380 2.8753 Frc consts -- 1.1819 1.3523 0.8578 IR Inten -- 5.1869 14.5108 18.5750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.06 0.13 0.15 -0.02 0.15 0.08 2 6 -0.08 0.07 -0.02 0.10 0.14 -0.02 0.11 -0.03 0.14 3 6 0.06 0.00 0.03 0.03 -0.18 0.00 0.00 0.00 -0.18 4 6 0.02 0.03 -0.03 -0.17 -0.07 -0.05 -0.13 -0.12 -0.04 5 1 -0.52 0.30 0.37 0.32 0.10 -0.17 0.31 -0.14 -0.05 6 1 0.31 -0.15 -0.01 0.17 -0.21 -0.02 0.60 -0.01 -0.19 7 6 -0.23 -0.04 0.20 0.21 -0.14 -0.07 -0.09 0.05 0.07 8 6 0.32 -0.20 -0.21 0.14 0.07 -0.09 -0.02 -0.07 0.00 9 8 0.06 0.00 -0.07 -0.13 -0.01 -0.08 0.04 0.04 0.00 10 8 -0.12 0.04 0.05 -0.11 -0.03 -0.07 0.04 0.03 0.03 11 8 0.05 0.02 -0.05 0.05 0.11 0.12 0.02 -0.02 -0.01 12 8 -0.04 0.04 0.09 0.05 -0.04 0.15 -0.05 0.01 -0.08 13 6 0.01 0.00 0.00 -0.03 -0.06 0.01 -0.01 -0.02 0.00 14 1 0.01 0.02 -0.03 -0.09 -0.09 -0.06 0.03 0.01 0.03 15 1 -0.04 -0.05 -0.01 -0.16 -0.20 -0.03 0.05 0.06 0.01 16 1 0.03 0.04 -0.04 0.04 0.19 -0.14 -0.04 -0.14 0.06 17 6 -0.02 0.02 -0.02 -0.02 0.06 -0.03 0.01 -0.03 0.02 18 1 -0.02 -0.02 0.00 0.01 -0.24 -0.01 0.00 0.02 0.02 19 1 -0.04 0.05 -0.03 -0.08 0.04 -0.11 0.02 -0.02 0.03 20 1 -0.02 0.02 -0.02 -0.13 0.17 -0.15 0.03 -0.04 0.03 21 1 0.04 -0.08 0.05 0.05 0.08 0.23 0.09 0.35 -0.06 22 1 0.00 0.04 0.02 -0.13 0.02 -0.25 -0.02 -0.38 0.04 22 23 24 A A A Frequencies -- 828.9627 840.5605 846.8719 Red. masses -- 1.3916 1.5703 1.6303 Frc consts -- 0.5634 0.6537 0.6889 IR Inten -- 12.2127 44.3233 21.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.02 -0.11 0.07 0.01 -0.02 0.00 2 6 -0.04 0.02 -0.03 0.07 -0.05 0.00 -0.09 0.04 0.04 3 6 -0.11 -0.01 0.04 0.05 0.01 -0.04 0.00 -0.03 0.04 4 6 0.03 -0.06 0.03 -0.04 -0.04 0.01 0.02 -0.10 0.03 5 1 -0.21 0.12 0.13 -0.13 0.28 0.27 0.49 -0.32 -0.49 6 1 0.76 0.23 0.08 -0.12 0.00 -0.04 -0.23 0.01 0.06 7 6 0.06 0.02 -0.06 -0.03 0.01 0.04 -0.01 0.07 0.01 8 6 0.00 -0.02 0.01 -0.04 0.07 -0.01 0.06 -0.04 -0.05 9 8 -0.01 0.01 0.01 0.02 0.01 0.01 0.04 0.05 0.04 10 8 0.01 -0.01 0.02 -0.01 0.01 -0.05 -0.02 0.01 -0.01 11 8 0.00 0.00 0.02 -0.01 -0.01 -0.02 -0.04 -0.04 -0.05 12 8 -0.01 0.00 -0.01 0.04 -0.01 0.05 0.01 0.00 0.03 13 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 14 1 0.01 0.01 0.01 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 15 1 0.02 0.02 0.00 -0.05 -0.06 -0.01 -0.02 -0.01 0.00 16 1 -0.01 -0.04 0.02 0.05 0.14 -0.06 0.02 0.07 -0.03 17 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 18 1 0.01 -0.02 0.01 -0.01 0.06 -0.01 -0.03 0.20 -0.04 19 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.04 20 1 0.00 -0.01 0.01 0.01 -0.02 0.01 0.05 -0.06 0.05 21 1 0.05 0.07 -0.10 -0.19 0.50 -0.57 0.12 0.13 -0.09 22 1 0.02 0.26 -0.41 -0.10 0.26 -0.21 -0.01 0.26 -0.38 25 26 27 A A A Frequencies -- 927.7152 938.5974 973.6674 Red. masses -- 2.5649 1.8206 2.9162 Frc consts -- 1.3006 0.9450 1.6289 IR Inten -- 34.0234 5.8196 31.7148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.03 -0.12 0.06 0.02 -0.06 0.13 2 6 0.06 -0.03 -0.01 -0.08 0.00 0.04 -0.02 0.14 -0.18 3 6 0.04 -0.11 0.12 -0.07 0.00 0.05 0.02 -0.01 0.01 4 6 -0.05 -0.01 -0.08 0.02 0.13 -0.11 -0.01 0.04 -0.03 5 1 -0.23 0.18 0.26 0.27 -0.12 -0.23 0.06 0.14 -0.20 6 1 0.24 -0.36 0.03 0.38 -0.02 0.03 -0.10 -0.17 -0.03 7 6 0.12 0.02 0.06 0.03 0.00 -0.03 0.02 -0.01 0.02 8 6 -0.03 0.02 0.01 -0.01 -0.03 -0.04 0.10 0.04 0.10 9 8 0.04 0.09 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.03 -0.07 0.12 11 8 -0.08 -0.10 -0.08 0.00 0.00 0.01 -0.01 -0.02 -0.01 12 8 0.01 0.00 0.00 0.02 -0.01 0.04 -0.03 0.06 -0.10 13 6 0.00 0.00 0.00 0.03 0.04 0.01 -0.11 -0.12 -0.04 14 1 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.07 0.01 0.10 15 1 -0.01 -0.02 0.00 -0.03 -0.03 -0.01 0.16 0.18 0.03 16 1 0.01 0.02 -0.01 0.06 0.15 -0.06 -0.21 -0.59 0.23 17 6 -0.08 0.10 -0.10 0.00 0.00 0.00 -0.02 0.02 -0.02 18 1 -0.11 0.56 -0.14 0.00 -0.03 0.01 -0.02 0.08 -0.02 19 1 0.03 0.09 0.05 -0.01 0.01 -0.01 0.00 0.01 0.00 20 1 0.10 -0.12 0.12 -0.01 0.00 0.00 0.01 -0.01 0.01 21 1 0.05 -0.16 0.17 -0.01 0.31 -0.35 -0.02 0.36 -0.28 22 1 0.00 -0.26 0.12 0.11 -0.45 0.42 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1064.5395 1066.8692 1071.7936 Red. masses -- 1.2964 1.2864 3.5211 Frc consts -- 0.8656 0.8627 2.3832 IR Inten -- 5.7653 6.2198 11.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.12 -0.16 2 6 0.01 0.00 0.01 0.00 0.00 0.02 0.06 0.01 0.21 3 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.07 -0.03 -0.01 4 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 5 1 0.01 0.00 0.01 0.02 0.00 0.00 0.15 -0.08 0.07 6 1 0.00 -0.05 -0.01 0.01 0.02 0.01 0.17 0.03 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 8 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.10 0.11 -0.01 9 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.05 11 8 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 12 8 0.01 0.01 0.00 0.06 -0.01 -0.02 0.07 0.16 -0.02 13 6 -0.01 -0.01 0.00 -0.11 0.04 0.07 -0.09 -0.23 0.02 14 1 0.02 0.02 -0.01 0.43 0.56 -0.25 -0.12 -0.23 0.10 15 1 0.00 -0.02 0.00 -0.04 -0.54 0.03 0.01 0.14 0.03 16 1 -0.01 -0.04 0.00 0.06 -0.31 -0.11 -0.10 -0.09 0.08 17 6 0.12 -0.03 -0.07 0.00 0.00 0.01 -0.02 -0.03 0.02 18 1 -0.09 -0.22 0.27 0.01 0.00 -0.01 0.02 0.06 -0.05 19 1 -0.35 0.65 -0.15 0.02 -0.05 0.01 0.07 -0.14 0.04 20 1 -0.05 -0.44 0.26 0.00 0.04 -0.02 0.03 0.06 -0.04 21 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.12 -0.21 -0.08 22 1 -0.03 0.03 0.03 -0.03 0.02 0.04 -0.33 0.36 0.50 31 32 33 A A A Frequencies -- 1084.7711 1094.5465 1111.2295 Red. masses -- 1.3776 1.5796 4.0797 Frc consts -- 0.9551 1.1150 2.9682 IR Inten -- 1.7550 10.2159 111.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.01 0.01 0.00 2 6 0.03 -0.02 -0.05 0.00 0.03 -0.01 0.00 0.02 0.00 3 6 0.03 0.01 0.09 -0.07 0.00 -0.11 0.02 -0.06 0.03 4 6 -0.07 -0.05 -0.08 0.04 0.02 0.07 0.02 0.00 0.02 5 1 -0.07 0.04 0.04 0.12 0.11 -0.05 0.11 0.20 0.02 6 1 -0.08 0.23 0.14 0.07 -0.28 -0.17 0.09 -0.57 -0.12 7 6 -0.03 0.03 -0.02 0.04 -0.04 0.03 0.05 0.01 0.01 8 6 -0.01 0.00 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 9 8 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.02 0.01 10 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 11 8 -0.01 0.02 -0.02 0.03 -0.03 0.04 -0.10 0.28 -0.13 12 8 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.03 -0.07 0.02 13 6 0.01 0.01 -0.01 0.03 0.06 0.00 0.01 0.07 -0.04 14 1 -0.02 -0.02 0.01 0.01 0.04 -0.02 0.05 0.06 0.03 15 1 0.01 0.03 0.00 -0.01 -0.03 -0.01 0.09 0.10 -0.01 16 1 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.04 -0.13 0.06 17 6 0.02 -0.03 0.04 -0.03 0.04 -0.05 0.03 -0.33 0.08 18 1 0.04 -0.14 0.02 -0.05 0.20 -0.03 -0.02 0.35 -0.10 19 1 0.00 -0.06 -0.02 0.02 0.06 0.04 0.11 -0.21 0.16 20 1 -0.04 0.08 -0.07 0.06 -0.11 0.09 0.15 -0.15 0.03 21 1 0.80 0.23 0.13 0.27 0.11 0.01 -0.17 -0.06 -0.02 22 1 -0.24 0.13 0.24 -0.33 0.54 0.49 -0.05 0.10 0.10 34 35 36 A A A Frequencies -- 1117.9363 1122.9433 1133.5014 Red. masses -- 1.4809 1.8888 1.2407 Frc consts -- 1.0905 1.4033 0.9392 IR Inten -- 99.8394 46.0955 54.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.06 2 6 0.00 -0.04 0.02 -0.01 0.01 -0.06 0.01 0.03 0.00 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 -0.01 0.02 4 6 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.02 -0.02 -0.04 5 1 -0.22 -0.35 -0.01 -0.01 0.06 -0.03 0.49 0.68 0.03 6 1 -0.03 0.41 0.10 -0.06 0.11 0.04 -0.08 0.37 0.13 7 6 0.00 -0.04 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.01 8 6 0.04 0.05 0.00 -0.03 -0.05 0.01 -0.04 -0.05 -0.01 9 8 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 10 8 -0.01 0.02 -0.04 0.02 -0.02 0.05 0.01 -0.02 0.03 11 8 0.05 0.04 0.07 0.02 0.06 0.02 0.03 0.00 0.03 12 8 0.01 -0.02 0.03 -0.01 0.10 -0.10 0.01 -0.01 0.02 13 6 -0.02 0.02 -0.04 0.03 -0.10 0.13 0.00 0.02 -0.02 14 1 0.06 0.05 0.06 -0.17 -0.14 -0.17 0.03 0.02 0.04 15 1 0.11 0.12 0.00 -0.33 -0.38 0.00 0.07 0.09 0.00 16 1 -0.08 -0.20 0.09 0.21 0.52 -0.26 -0.03 -0.06 0.05 17 6 -0.05 -0.05 -0.08 -0.02 -0.06 -0.03 -0.01 0.00 -0.03 18 1 -0.12 0.48 -0.06 -0.07 0.29 -0.04 -0.04 0.10 0.00 19 1 0.10 0.04 0.17 0.07 0.00 0.11 0.03 0.03 0.05 20 1 0.21 -0.31 0.23 0.13 -0.19 0.13 0.07 -0.10 0.08 21 1 0.14 0.06 0.02 0.09 0.06 0.01 -0.16 -0.13 -0.01 22 1 0.05 -0.09 -0.07 0.05 -0.06 -0.07 -0.02 -0.06 0.03 37 38 39 A A A Frequencies -- 1171.9764 1223.3858 1232.7809 Red. masses -- 3.3924 1.7749 1.9296 Frc consts -- 2.7453 1.5651 1.7278 IR Inten -- 151.8000 94.3969 307.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.10 0.07 0.09 -0.04 -0.02 -0.03 2 6 0.07 0.09 0.06 -0.02 0.02 -0.05 -0.02 -0.03 0.02 3 6 0.00 -0.04 0.03 0.00 -0.11 -0.03 -0.03 0.01 -0.08 4 6 -0.02 -0.04 -0.08 0.02 -0.02 -0.07 0.00 0.06 0.06 5 1 -0.04 -0.16 -0.01 -0.21 -0.25 -0.04 0.17 0.17 -0.01 6 1 -0.01 0.40 0.15 -0.05 0.53 0.16 -0.02 0.40 0.06 7 6 -0.02 0.01 0.00 0.02 -0.02 0.05 0.11 -0.11 0.15 8 6 0.18 0.15 0.08 -0.08 -0.07 -0.02 0.03 0.03 0.00 9 8 0.01 0.02 0.01 0.01 0.03 0.01 0.00 0.01 -0.01 10 8 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.01 -0.03 0.01 -0.04 -0.06 0.00 -0.07 12 8 -0.18 -0.15 -0.11 0.04 0.03 0.02 -0.01 0.00 -0.01 13 6 0.08 0.12 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.02 14 1 -0.20 -0.07 -0.20 0.10 0.04 0.11 -0.09 -0.03 -0.13 15 1 -0.28 -0.31 -0.07 0.09 0.04 0.02 -0.01 0.04 0.00 16 1 0.11 0.05 -0.11 -0.02 0.10 0.01 0.06 -0.10 -0.07 17 6 0.01 0.01 0.01 0.02 -0.01 0.02 0.03 0.01 0.06 18 1 0.02 -0.05 0.00 0.04 0.02 -0.05 0.18 0.18 -0.29 19 1 -0.02 0.00 -0.03 -0.09 0.00 -0.12 -0.32 -0.10 -0.46 20 1 -0.02 0.02 -0.01 -0.09 0.03 -0.04 -0.23 -0.03 -0.01 21 1 -0.41 -0.18 -0.11 -0.41 -0.07 -0.03 0.26 0.06 0.04 22 1 -0.17 0.11 0.20 -0.23 0.27 0.35 0.14 -0.13 -0.15 40 41 42 A A A Frequencies -- 1237.4727 1238.0154 1246.8496 Red. masses -- 1.0667 1.0611 1.0841 Frc consts -- 0.9624 0.9582 0.9930 IR Inten -- 17.1451 25.6441 34.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 1 0.00 0.05 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 7 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 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 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 13 6 0.00 0.00 0.01 -0.05 0.03 0.03 -0.04 0.01 -0.05 14 1 -0.05 -0.03 -0.03 -0.30 -0.21 -0.06 0.18 -0.05 0.68 15 1 0.06 0.01 0.02 0.57 0.00 0.14 0.36 -0.46 0.05 16 1 0.05 -0.04 -0.07 0.37 -0.24 -0.55 -0.05 0.35 0.00 17 6 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 0.01 18 1 -0.37 0.20 0.53 0.03 -0.04 -0.04 0.02 0.05 -0.03 19 1 0.23 -0.21 0.13 -0.01 0.04 0.03 -0.04 -0.07 -0.09 20 1 -0.61 -0.02 -0.15 0.10 0.02 0.01 -0.08 -0.06 0.03 21 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 22 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 -0.04 43 44 45 A A A Frequencies -- 1249.4009 1305.2736 1320.9574 Red. masses -- 1.2602 5.4563 2.5794 Frc consts -- 1.1591 5.4771 2.6519 IR Inten -- 183.0151 126.1363 58.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.12 0.08 0.04 -0.07 -0.10 -0.06 2 6 -0.01 -0.01 0.00 -0.09 -0.10 -0.01 0.16 0.24 0.03 3 6 -0.01 -0.01 -0.04 -0.04 0.44 0.14 0.00 0.08 0.03 4 6 0.00 0.03 0.03 -0.03 -0.23 -0.18 -0.02 -0.02 -0.02 5 1 0.05 0.04 -0.01 0.18 0.11 -0.06 -0.19 -0.32 -0.03 6 1 -0.01 0.21 0.03 0.05 -0.28 -0.08 -0.05 -0.03 0.00 7 6 0.05 -0.05 0.07 0.13 -0.13 0.11 0.03 -0.02 0.03 8 6 0.01 0.01 0.00 0.03 0.03 0.00 -0.10 -0.10 -0.03 9 8 0.00 0.01 0.01 -0.03 -0.08 -0.04 -0.01 -0.02 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 11 8 -0.04 -0.01 -0.05 -0.01 -0.01 -0.01 0.00 -0.01 0.00 12 8 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.02 13 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 14 1 0.03 -0.01 0.10 -0.01 -0.01 0.01 0.27 0.27 -0.14 15 1 0.03 -0.08 0.00 -0.01 -0.03 0.00 0.18 0.42 0.06 16 1 -0.02 0.06 0.02 0.00 0.00 0.00 0.07 0.32 -0.16 17 6 -0.03 -0.03 -0.03 0.00 -0.02 0.00 0.01 -0.03 0.01 18 1 -0.12 -0.23 0.21 -0.02 0.23 -0.04 -0.01 0.22 -0.04 19 1 0.16 0.42 0.50 -0.12 0.18 -0.02 -0.13 0.18 -0.04 20 1 0.33 0.40 -0.26 -0.06 0.20 -0.19 -0.06 0.17 -0.16 21 1 0.08 0.02 0.02 -0.41 -0.12 -0.06 0.00 -0.02 -0.08 22 1 0.05 -0.04 -0.04 -0.24 0.15 0.09 0.05 -0.09 -0.14 46 47 48 A A A Frequencies -- 1333.9679 1339.0783 1539.9852 Red. masses -- 1.2218 1.5866 8.5761 Frc consts -- 1.2810 1.6762 11.9832 IR Inten -- 104.4085 100.0008 0.6617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.56 -0.08 -0.16 2 6 -0.02 -0.03 0.00 0.06 0.10 0.01 0.00 0.02 0.00 3 6 -0.01 0.02 0.00 0.00 0.06 0.01 0.01 0.00 -0.01 4 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.52 0.14 0.22 5 1 0.04 0.04 0.00 -0.08 -0.14 -0.02 -0.02 -0.13 -0.03 6 1 0.01 0.03 0.00 -0.03 0.04 0.01 -0.06 -0.10 -0.01 7 6 0.03 -0.03 0.03 0.05 -0.04 0.05 0.01 0.01 0.01 8 6 0.03 0.03 0.01 -0.07 -0.07 -0.02 -0.02 -0.02 -0.01 9 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 -0.03 0.03 -0.03 -0.03 0.03 -0.04 0.00 0.00 0.00 12 8 -0.03 -0.03 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 13 6 -0.03 -0.05 0.01 0.03 0.06 -0.01 0.00 0.00 0.00 14 1 0.26 0.24 -0.11 -0.28 -0.26 0.11 0.00 0.00 0.00 15 1 0.15 0.34 0.05 -0.17 -0.35 -0.06 0.00 0.00 0.00 16 1 0.06 0.33 -0.16 -0.06 -0.37 0.17 0.00 -0.01 0.00 17 6 -0.02 0.05 -0.02 -0.02 0.05 -0.02 0.00 0.00 0.00 18 1 0.01 -0.43 0.07 0.01 -0.38 0.06 0.00 0.00 0.00 19 1 0.25 -0.34 0.08 0.22 -0.30 0.07 0.00 0.00 0.00 20 1 0.12 -0.31 0.29 0.11 -0.27 0.25 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.00 -0.26 -0.27 22 1 -0.01 0.01 0.01 0.01 -0.03 -0.05 -0.25 -0.21 -0.18 49 50 51 A A A Frequencies -- 1791.5828 1809.8991 2671.2381 Red. masses -- 12.6462 12.1469 1.0912 Frc consts -- 23.9158 23.4435 4.5874 IR Inten -- 640.1091 212.8410 50.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.02 -0.03 0.01 0.08 -0.05 0.00 0.00 0.00 3 6 0.01 -0.08 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 5 1 0.05 0.12 0.02 0.16 0.16 0.01 0.00 0.00 0.00 6 1 0.03 0.05 0.02 -0.06 -0.02 0.01 0.00 0.00 0.01 7 6 0.21 0.61 0.32 -0.09 -0.33 -0.13 0.00 0.00 0.00 8 6 0.09 -0.17 0.32 0.14 -0.38 0.59 0.00 0.00 0.00 9 8 -0.16 -0.39 -0.23 0.08 0.19 0.11 0.00 0.00 0.00 10 8 -0.06 0.11 -0.21 -0.12 0.21 -0.39 0.00 0.00 0.00 11 8 -0.02 -0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.00 -0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 14 1 0.02 0.00 0.01 0.04 0.03 0.02 -0.02 0.03 0.01 15 1 0.03 0.01 0.00 0.06 0.02 0.01 -0.01 0.00 0.05 16 1 0.01 0.05 -0.01 0.03 0.10 -0.04 0.01 0.00 0.00 17 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.05 0.01 0.07 18 1 0.01 -0.10 0.03 -0.01 0.06 -0.01 -0.02 0.01 0.04 19 1 0.04 -0.01 0.03 -0.02 0.02 -0.02 0.50 0.28 -0.37 20 1 0.06 -0.02 0.03 -0.03 0.01 -0.02 0.12 -0.46 -0.54 21 1 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2671.4820 2688.1542 2688.5405 Red. masses -- 1.0910 1.0917 1.0916 Frc consts -- 4.5876 4.6478 4.6491 IR Inten -- 62.2783 112.0993 18.2120 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.04 -0.04 -0.07 0.03 -0.01 0.03 -0.05 0.02 -0.05 14 1 -0.43 0.51 0.14 -0.15 0.19 0.08 0.24 -0.30 -0.12 15 1 -0.14 -0.05 0.71 0.07 0.00 -0.24 -0.11 0.00 0.36 16 1 0.02 -0.02 -0.03 -0.34 -0.03 -0.22 0.53 0.05 0.34 17 6 0.00 0.00 0.00 0.06 0.04 0.03 0.04 0.02 0.02 18 1 -0.01 0.00 -0.01 -0.52 -0.08 -0.34 -0.33 -0.05 -0.22 19 1 -0.03 -0.02 0.03 -0.28 -0.14 0.25 -0.18 -0.09 0.16 20 1 -0.01 0.02 0.03 0.10 -0.23 -0.29 0.07 -0.14 -0.18 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 -- 2722.2085 2733.7225 2754.7917 Red. masses -- 1.0725 1.0703 1.0224 Frc consts -- 4.6825 4.7128 4.5713 IR Inten -- 187.2044 195.6655 36.8294 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 -0.03 0.02 -0.05 0.00 0.00 0.00 3 6 0.00 0.02 -0.06 0.00 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 0.22 -0.46 0.39 -0.31 0.64 -0.01 0.01 -0.02 6 1 0.02 -0.23 0.78 0.02 -0.16 0.56 0.00 0.00 0.00 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 0.01 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 0.01 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 -0.01 0.00 14 1 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.17 0.19 0.06 15 1 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.01 -0.24 16 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.25 0.02 0.17 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.48 0.09 0.31 19 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.36 -0.18 0.27 20 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.08 -0.28 -0.36 21 1 -0.02 0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 58 59 60 A A A Frequencies -- 2755.3790 2764.7656 2774.7439 Red. masses -- 1.0225 1.0750 1.0827 Frc consts -- 4.5739 4.8412 4.9116 IR Inten -- 24.7941 88.6340 109.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.02 0.04 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 0.01 0.05 0.02 0.01 5 1 0.01 -0.01 0.02 0.03 -0.02 0.04 0.00 0.00 0.00 6 1 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.31 0.35 0.11 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.10 0.01 -0.45 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.48 0.03 0.32 0.00 0.00 0.00 0.02 0.00 0.01 17 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.05 -0.16 -0.01 0.00 -0.01 -0.02 0.00 -0.01 19 1 0.19 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 -0.04 0.15 0.19 0.00 0.00 0.00 0.00 0.01 0.01 21 1 -0.01 0.02 0.02 -0.20 0.40 0.43 0.25 -0.50 -0.54 22 1 0.02 0.01 0.01 -0.68 -0.30 -0.21 -0.55 -0.24 -0.17 ------------------- - 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 -- 1470.134852454.702623173.49099 X 0.99981 0.01184 0.01549 Y -0.01150 0.99968 -0.02240 Z -0.01575 0.02222 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05892 0.03528 0.02729 Rotational constants (GHZ): 1.22760 0.73522 0.56869 1 imaginary frequencies ignored. Zero-point vibrational energy 403800.5 (Joules/Mol) 96.51064 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.22 55.10 76.34 78.60 102.90 (Kelvin) 190.83 207.95 252.52 262.46 277.43 387.87 417.69 518.15 565.24 633.56 811.86 881.03 914.48 952.41 1023.80 1192.69 1209.38 1218.46 1334.77 1350.43 1400.89 1531.63 1534.98 1542.07 1560.74 1574.81 1598.81 1608.46 1615.66 1630.85 1686.21 1760.18 1773.69 1780.45 1781.23 1793.94 1797.61 1878.00 1900.56 1919.28 1926.63 2215.69 2577.68 2604.04 3843.31 3843.66 3867.65 3868.21 3916.65 3933.21 3963.53 3964.37 3977.88 3992.23 Zero-point correction= 0.153799 (Hartree/Particle) Thermal correction to Energy= 0.167154 Thermal correction to Enthalpy= 0.168098 Thermal correction to Gibbs Free Energy= 0.111673 Sum of electronic and zero-point Energies= 0.012540 Sum of electronic and thermal Energies= 0.025894 Sum of electronic and thermal Enthalpies= 0.026838 Sum of electronic and thermal Free Energies= -0.029587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.890 45.507 118.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.816 Vibrational 103.113 39.545 46.639 Vibration 1 0.594 1.982 5.490 Vibration 2 0.594 1.982 5.345 Vibration 3 0.596 1.976 4.700 Vibration 4 0.596 1.976 4.642 Vibration 5 0.598 1.968 4.111 Vibration 6 0.613 1.921 2.908 Vibration 7 0.616 1.909 2.743 Vibration 8 0.627 1.873 2.376 Vibration 9 0.630 1.864 2.303 Vibration 10 0.635 1.850 2.200 Vibration 11 0.674 1.729 1.599 Vibration 12 0.686 1.692 1.472 Vibration 13 0.735 1.554 1.122 Vibration 14 0.760 1.485 0.989 Vibration 15 0.800 1.382 0.826 Vibration 16 0.920 1.109 0.515 Vibration 17 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.430600D-51 -51.365926 -118.274416 Total V=0 0.238112D+20 19.376782 44.616689 Vib (Bot) 0.407784D-65 -65.389570 -150.565048 Vib (Bot) 1 0.581354D+01 0.764441 1.760190 Vib (Bot) 2 0.540299D+01 0.732634 1.686952 Vib (Bot) 3 0.389506D+01 0.590514 1.359709 Vib (Bot) 4 0.378237D+01 0.577764 1.330350 Vib (Bot) 5 0.288308D+01 0.459857 1.058860 Vib (Bot) 6 0.153606D+01 0.186408 0.429220 Vib (Bot) 7 0.140507D+01 0.147699 0.340089 Vib (Bot) 8 0.114612D+01 0.059229 0.136381 Vib (Bot) 9 0.110010D+01 0.041433 0.095403 Vib (Bot) 10 0.103686D+01 0.015720 0.036196 Vib (Bot) 11 0.717036D+00 -0.144459 -0.332629 Vib (Bot) 12 0.658615D+00 -0.181368 -0.417616 Vib (Bot) 13 0.508903D+00 -0.293365 -0.675498 Vib (Bot) 14 0.456048D+00 -0.340990 -0.785158 Vib (Bot) 15 0.392471D+00 -0.406193 -0.935293 Vib (Bot) 16 0.274291D+00 -0.561788 -1.293565 Vib (Bot) 17 0.240748D+00 -0.618437 -1.424005 Vib (V=0) 0.225496D+06 5.353138 12.326057 Vib (V=0) 1 0.633500D+01 0.801747 1.846090 Vib (V=0) 2 0.592607D+01 0.772767 1.779362 Vib (V=0) 3 0.442702D+01 0.646111 1.487726 Vib (V=0) 4 0.431527D+01 0.635008 1.462160 Vib (V=0) 5 0.342612D+01 0.534802 1.231428 Vib (V=0) 6 0.211539D+01 0.325390 0.749238 Vib (V=0) 7 0.199139D+01 0.299155 0.688831 Vib (V=0) 8 0.175043D+01 0.243146 0.559864 Vib (V=0) 9 0.170840D+01 0.232589 0.535556 Vib (V=0) 10 0.165112D+01 0.217778 0.501453 Vib (V=0) 11 0.137415D+01 0.138035 0.317836 Vib (V=0) 12 0.132691D+01 0.122840 0.282850 Vib (V=0) 13 0.121343D+01 0.084015 0.193451 Vib (V=0) 14 0.117674D+01 0.070681 0.162750 Vib (V=0) 15 0.113564D+01 0.055239 0.127193 Vib (V=0) 16 0.107029D+01 0.029503 0.067934 Vib (V=0) 17 0.105494D+01 0.023228 0.053485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.121142D+07 6.083293 14.007300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045214345 -0.023061705 0.015154287 2 6 -0.068971589 -0.008108358 -0.002912649 3 6 0.062244963 0.028218822 -0.016165173 4 6 0.051946712 0.002953156 0.003918717 5 1 0.000002896 -0.000004849 -0.000003224 6 1 -0.000002565 0.000000667 0.000003715 7 6 -0.000011442 -0.000001138 0.000021585 8 6 -0.000015491 -0.000010302 -0.000047999 9 8 0.000001834 0.000005660 -0.000004764 10 8 0.000005195 0.000010573 0.000026393 11 8 0.000002809 -0.000015408 -0.000005778 12 8 0.000013126 -0.000013879 0.000014105 13 6 0.000006138 0.000013177 0.000001899 14 1 -0.000005998 -0.000003667 0.000001530 15 1 -0.000000710 0.000001068 0.000001152 16 1 0.000000818 -0.000002580 -0.000001576 17 6 -0.000001473 0.000015430 0.000003113 18 1 0.000000133 -0.000002065 -0.000001669 19 1 0.000000562 0.000000515 -0.000000283 20 1 0.000000431 0.000000310 0.000002896 21 1 0.000005052 0.000006933 -0.000000874 22 1 -0.000007056 -0.000002360 -0.000005403 ------------------------------------------------------------------- Cartesian Forces: Max 0.068971589 RMS 0.015221464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064161639 RMS 0.009379178 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 --- 0.00043 0.00045 0.00180 0.00211 0.00385 Eigenvalues --- 0.01419 0.01474 0.01611 0.02528 0.02575 Eigenvalues --- 0.03247 0.04780 0.05033 0.06003 0.06018 Eigenvalues --- 0.06042 0.06047 0.06923 0.08562 0.08925 Eigenvalues --- 0.09293 0.09529 0.11376 0.11389 0.11611 Eigenvalues --- 0.12319 0.13485 0.13909 0.14289 0.14312 Eigenvalues --- 0.14889 0.14906 0.17091 0.18108 0.21543 Eigenvalues --- 0.21783 0.25879 0.25890 0.26264 0.26278 Eigenvalues --- 0.26827 0.26907 0.27307 0.27457 0.27669 Eigenvalues --- 0.27694 0.35167 0.36240 0.36884 0.40856 Eigenvalues --- 0.43897 0.50741 0.51039 0.90954 0.91235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052352 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84200 -0.01471 0.00000 -0.00003 -0.00003 2.84197 R2 2.61684 -0.05482 0.00000 0.00002 0.00002 2.61686 R3 2.02360 0.00001 0.00000 0.00003 0.00003 2.02362 R4 4.15739 -0.06416 0.00000 0.00000 0.00000 4.15739 R5 2.05150 0.00000 0.00000 -0.00001 -0.00001 2.05149 R6 2.78192 0.00001 0.00000 0.00003 0.00003 2.78195 R7 2.84238 -0.01503 0.00000 -0.00003 -0.00003 2.84234 R8 2.05073 0.00000 0.00000 0.00005 0.00005 2.05078 R9 2.78499 -0.00001 0.00000 -0.00004 -0.00004 2.78495 R10 2.02506 0.00001 0.00000 0.00003 0.00003 2.02509 R11 2.28840 -0.00001 0.00000 -0.00001 -0.00001 2.28839 R12 2.59858 0.00000 0.00000 0.00001 0.00001 2.59859 R13 2.28521 -0.00003 0.00000 -0.00005 -0.00005 2.28516 R14 2.60964 0.00002 0.00000 0.00009 0.00009 2.60972 R15 2.74879 -0.00001 0.00000 -0.00005 -0.00005 2.74874 R16 2.74566 -0.00001 0.00000 -0.00004 -0.00004 2.74563 R17 2.06998 0.00001 0.00000 0.00003 0.00003 2.07001 R18 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 R19 2.06872 0.00000 0.00000 -0.00001 -0.00001 2.06871 R20 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R21 2.07023 0.00000 0.00000 0.00001 0.00001 2.07024 R22 2.06929 0.00000 0.00000 0.00002 0.00002 2.06931 A1 1.84402 0.00010 0.00000 0.00000 0.00000 1.84402 A2 2.16168 -0.00005 0.00000 -0.00002 -0.00002 2.16166 A3 2.27749 -0.00005 0.00000 0.00002 0.00002 2.27750 A4 1.29721 -0.00005 0.00000 0.00000 0.00000 1.29721 A5 2.07102 0.00000 0.00000 0.00007 0.00007 2.07109 A6 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 A7 2.06075 -0.00001 0.00000 -0.00007 -0.00007 2.06067 A8 1.29549 0.00052 0.00000 0.00000 0.00000 1.29549 A9 2.07310 -0.00001 0.00000 -0.00013 -0.00013 2.07297 A10 2.11399 0.00003 0.00000 0.00023 0.00023 2.11422 A11 2.03659 -0.00001 0.00000 -0.00012 -0.00012 2.03646 A12 1.84646 -0.00056 0.00000 0.00000 0.00000 1.84646 A13 2.27841 0.00028 0.00000 0.00002 0.00002 2.27843 A14 2.15816 0.00028 0.00000 -0.00002 -0.00002 2.15813 A15 2.22720 0.00000 0.00000 -0.00001 -0.00001 2.22718 A16 1.92212 0.00000 0.00000 0.00002 0.00002 1.92214 A17 2.13369 0.00000 0.00000 0.00000 0.00000 2.13368 A18 2.27754 0.00001 0.00000 0.00009 0.00009 2.27763 A19 1.87831 -0.00001 0.00000 -0.00008 -0.00008 1.87823 A20 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A21 2.03420 0.00000 0.00000 0.00002 0.00002 2.03422 A22 2.03676 0.00000 0.00000 0.00001 0.00001 2.03677 A23 1.88963 0.00000 0.00000 -0.00007 -0.00007 1.88956 A24 1.92834 0.00000 0.00000 0.00004 0.00004 1.92837 A25 1.79309 0.00001 0.00000 0.00007 0.00007 1.79316 A26 1.93612 0.00000 0.00000 0.00001 0.00001 1.93613 A27 1.95342 0.00000 0.00000 -0.00002 -0.00002 1.95341 A28 1.95729 0.00000 0.00000 -0.00002 -0.00002 1.95727 A29 1.79138 0.00000 0.00000 0.00006 0.00006 1.79144 A30 1.88707 0.00000 0.00000 -0.00003 -0.00003 1.88703 A31 1.93028 0.00000 0.00000 0.00001 0.00001 1.93029 A32 1.95367 0.00000 0.00000 -0.00002 -0.00002 1.95365 A33 1.95822 0.00000 0.00000 0.00000 0.00000 1.95821 A34 1.93700 0.00000 0.00000 -0.00002 -0.00002 1.93699 D1 -1.73340 -0.00010 0.00000 -0.00021 -0.00021 -1.73361 D2 1.78518 -0.00009 0.00000 -0.00016 -0.00016 1.78502 D3 1.40471 0.00009 0.00000 -0.00045 -0.00045 1.40426 D4 -1.35990 0.00010 0.00000 -0.00039 -0.00039 -1.36029 D5 -0.00440 0.00040 0.00000 0.00000 0.00000 -0.00440 D6 -3.12722 0.00019 0.00000 0.00026 0.00026 -3.12696 D7 3.14100 0.00019 0.00000 0.00026 0.00026 3.14125 D8 0.01818 -0.00001 0.00000 0.00052 0.00052 0.01870 D9 -0.20054 0.00000 0.00000 0.00000 0.00000 -0.20054 D10 2.94035 0.00000 0.00000 -0.00010 -0.00010 2.94026 D11 -2.96734 0.00000 0.00000 0.00003 0.00003 -2.96731 D12 0.17355 0.00000 0.00000 -0.00007 -0.00007 0.17348 D13 1.71076 -0.00010 0.00000 -0.00025 -0.00025 1.71051 D14 -1.44797 0.00009 0.00000 -0.00049 -0.00049 -1.44846 D15 -1.80656 -0.00010 0.00000 -0.00034 -0.00034 -1.80690 D16 1.31789 0.00009 0.00000 -0.00058 -0.00058 1.31731 D17 2.74535 0.00000 0.00000 -0.00007 -0.00007 2.74528 D18 -0.41661 0.00000 0.00000 0.00000 0.00000 -0.41661 D19 -0.76449 0.00000 0.00000 -0.00017 -0.00017 -0.76465 D20 2.35674 0.00000 0.00000 -0.00009 -0.00009 2.35665 D21 3.07576 0.00000 0.00000 0.00010 0.00010 3.07586 D22 -0.08491 0.00000 0.00000 0.00016 0.00016 -0.08474 D23 3.05784 0.00000 0.00000 0.00015 0.00015 3.05799 D24 -0.08439 0.00000 0.00000 0.00006 0.00006 -0.08432 D25 2.86917 0.00000 0.00000 -0.00054 -0.00054 2.86863 D26 -1.34686 0.00000 0.00000 -0.00055 -0.00055 -1.34740 D27 0.77721 0.00000 0.00000 -0.00058 -0.00058 0.77663 D28 -1.33238 0.00000 0.00000 -0.00077 -0.00077 -1.33314 D29 0.79106 0.00000 0.00000 -0.00078 -0.00078 0.79027 D30 2.88198 0.00000 0.00000 -0.00075 -0.00075 2.88122 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.386137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H10O4|JJR115|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TR IAL 4 extension optimisation to a minimum frozen transition state jjr1 15||0,1|C,0.0506708861,2.3486247574,-0.3936976184|C,0.8139191275,1.442 7291474,0.5329017034|C,-1.299112805,0.8693212145,0.7480550505|C,-1.279 6489513,1.9900116216,-0.2549678896|H,1.1132385076,1.8240597843,1.50425 94724|H,-1.5338375599,1.0980776213,1.7825733927|C,-1.4771142344,-0.530 4925308,0.322866713|C,1.5457907126,0.288249324,-0.0136409563|O,-1.1482 934998,-1.531611642,0.9195926306|O,1.5162568001,-0.2104379523,-1.11491 1019|O,-2.1202843491,-0.5780336535,-0.8916263729|O,2.355278488,-0.2066 276403,0.9897926996|C,3.0917583571,-1.4236152823,0.6938499892|H,2.3960 891531,-2.2679387174,0.7489219135|H,3.5532129818,-1.3609000767,-0.2973 414091|H,3.8372809431,-1.455378463,1.4948457951|C,-2.2932680083,-1.894 944532,-1.4846542735|H,-3.0508940904,-1.7136652642,-2.2537186096|H,-1. 3351876215,-2.201882241,-1.918282085|H,-2.6316606641,-2.6148565316,-0. 7321341673|H,0.5083410568,3.0993068082,-1.0050208224|H,-2.1575762301,2 .3702602483,-0.7376781369||Version=EM64W-G09RevD.01|State=1-A|HF=-0.14 12597|RMSD=4.695e-010|RMSF=1.522e-002|ZeroPoint=0.1537995|Thermal=0.16 71536|Dipole=-0.1721532,0.5387211,0.125844|DipoleDeriv=-0.142031,-0.16 4716,0.1138311,0.085154,-0.192824,-0.0398436,-0.0466056,-0.0807664,-0. 1176262,-0.5902782,0.0881377,-0.0119891,0.7751037,-0.0900531,-0.094020 6,-0.047903,-0.0173859,-0.3846021,-0.0467291,-0.0556205,-0.0384639,-0. 6967811,-0.5290904,0.0910635,-0.0085223,-0.0829702,-0.4275668,-0.19148 93,0.1283529,-0.0772572,-0.0783303,-0.0984916,-0.0687802,0.1047148,-0. 0679796,-0.1003164,0.0703076,0.0393579,0.0396932,0.0510246,0.1502236,0 .0556603,0.2645426,0.1670974,0.2355347,0.073876,-0.0394461,-0.0321453, -0.0862104,0.073306,0.0366146,-0.2801085,0.0371913,0.3112313,0.819604, -0.0687438,0.6800245,1.1606119,1.596919,-0.5043286,1.0827711,0.046518, 1.7015215,1.6066569,-0.2808262,0.4463319,-1.6141269,0.6276401,0.181815 4,0.1466893,-0.2110206,1.9153548,-0.479261,0.1108436,-0.2118903,-0.112 3604,-1.0389164,0.5035183,-0.153996,0.1918922,-0.8283555,-0.5349149,0. 0720211,-0.0379729,0.2649277,-0.5016047,-0.3419233,0.0374494,-0.045397 8,-1.2067351,-0.60896,-0.0627044,-0.4077599,-0.4345071,-0.7064585,-0.2 921673,-0.5823983,-0.2090429,-1.0803371,-1.0251264,0.3147056,-0.424663 7,0.7174833,-0.6938207,0.2829517,-0.3164087,0.1264221,-0.7632995,-0.10 30742,-0.2394946,-0.0483756,-0.3578112,0.1461512,0.0080991,-0.2151562, 0.1152332,-0.3781723,0.0916218,0.0611867,0.002457,0.0369884,0.1606616, -0.025372,0.0136203,-0.0113822,0.1370115,0.185218,0.0194395,-0.0173553 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T. A. EDISON. 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 14:53:06 2018.