Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5244. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product -opt-pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4892 1.89978 -0.00343 C -2.36095 1.11331 -0.63923 C 0.75137 0.86246 -0.08783 C -0.24017 1.42638 0.61108 H -1.67194 2.97644 0.10771 H -3.29121 1.48909 -1.0758 H 0.71824 0.71125 -1.1725 H -0.17417 1.56867 1.70025 C -2.1573 -0.34248 -0.84307 O -1.93991 -0.93345 -1.87329 O -2.28345 -0.98641 0.36675 C -2.07604 -2.4252 0.37574 H -1.00496 -2.60586 0.50939 H -2.65657 -2.75282 1.2446 H -2.43808 -2.88018 -0.55335 C 1.9807 0.39126 0.58196 O 2.2358 0.31612 1.76282 O 2.88553 0.01204 -0.38594 C 4.15742 -0.51757 0.0744 H 4.02808 -1.58766 0.26268 H 4.82356 -0.32943 -0.77432 H 4.49222 0.001 0.98032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 estimate D2E/DX2 ! ! R2 R(1,4) 1.4703 estimate D2E/DX2 ! ! R3 R(1,5) 1.0977 estimate D2E/DX2 ! ! R4 R(2,6) 1.0942 estimate D2E/DX2 ! ! R5 R(2,9) 1.484 estimate D2E/DX2 ! ! R6 R(3,4) 1.3378 estimate D2E/DX2 ! ! R7 R(3,7) 1.0957 estimate D2E/DX2 ! ! R8 R(3,16) 1.4771 estimate D2E/DX2 ! ! R9 R(4,8) 1.1004 estimate D2E/DX2 ! ! R10 R(9,10) 1.2074 estimate D2E/DX2 ! ! R11 R(9,11) 1.3763 estimate D2E/DX2 ! ! R12 R(11,12) 1.4537 estimate D2E/DX2 ! ! R13 R(12,13) 1.0944 estimate D2E/DX2 ! ! R14 R(12,14) 1.0951 estimate D2E/DX2 ! ! R15 R(12,15) 1.096 estimate D2E/DX2 ! ! R16 R(16,17) 1.2104 estimate D2E/DX2 ! ! R17 R(16,18) 1.3782 estimate D2E/DX2 ! ! R18 R(18,19) 1.4526 estimate D2E/DX2 ! ! R19 R(19,20) 1.0942 estimate D2E/DX2 ! ! R20 R(19,21) 1.0952 estimate D2E/DX2 ! ! R21 R(19,22) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.334 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.1488 estimate D2E/DX2 ! ! A3 A(4,1,5) 114.5134 estimate D2E/DX2 ! ! A4 A(1,2,6) 122.8749 estimate D2E/DX2 ! ! A5 A(1,2,9) 123.6166 estimate D2E/DX2 ! ! A6 A(6,2,9) 113.5014 estimate D2E/DX2 ! ! A7 A(4,3,7) 123.5708 estimate D2E/DX2 ! ! A8 A(4,3,16) 120.9591 estimate D2E/DX2 ! ! A9 A(7,3,16) 115.4695 estimate D2E/DX2 ! ! A10 A(1,4,3) 123.1621 estimate D2E/DX2 ! ! A11 A(1,4,8) 115.0238 estimate D2E/DX2 ! ! A12 A(3,4,8) 121.8141 estimate D2E/DX2 ! ! A13 A(2,9,10) 128.4653 estimate D2E/DX2 ! ! A14 A(2,9,11) 109.0052 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.5153 estimate D2E/DX2 ! ! A16 A(9,11,12) 117.093 estimate D2E/DX2 ! ! A17 A(11,12,13) 107.6845 estimate D2E/DX2 ! ! A18 A(11,12,14) 103.0246 estimate D2E/DX2 ! ! A19 A(11,12,15) 111.0076 estimate D2E/DX2 ! ! A20 A(13,12,14) 111.8722 estimate D2E/DX2 ! ! A21 A(13,12,15) 110.9941 estimate D2E/DX2 ! ! A22 A(14,12,15) 111.9169 estimate D2E/DX2 ! ! A23 A(3,16,17) 129.6097 estimate D2E/DX2 ! ! A24 A(3,16,18) 108.4049 estimate D2E/DX2 ! ! A25 A(17,16,18) 121.9853 estimate D2E/DX2 ! ! A26 A(16,18,19) 116.9117 estimate D2E/DX2 ! ! A27 A(18,19,20) 107.9143 estimate D2E/DX2 ! ! A28 A(18,19,21) 102.9644 estimate D2E/DX2 ! ! A29 A(18,19,22) 110.9062 estimate D2E/DX2 ! ! A30 A(20,19,21) 111.9156 estimate D2E/DX2 ! ! A31 A(20,19,22) 110.8875 estimate D2E/DX2 ! ! A32 A(21,19,22) 111.9243 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.0974 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -1.9407 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.1458 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 178.8161 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 62.2678 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -117.7223 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -118.444 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 61.5658 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -110.9063 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 70.4525 estimate D2E/DX2 ! ! D11 D(6,2,9,10) 68.143 estimate D2E/DX2 ! ! D12 D(6,2,9,11) -110.4983 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 0.3155 estimate D2E/DX2 ! ! D14 D(7,3,4,8) -179.695 estimate D2E/DX2 ! ! D15 D(16,3,4,1) -179.3663 estimate D2E/DX2 ! ! D16 D(16,3,4,8) 0.6232 estimate D2E/DX2 ! ! D17 D(4,3,16,17) 7.308 estimate D2E/DX2 ! ! D18 D(4,3,16,18) -172.7187 estimate D2E/DX2 ! ! D19 D(7,3,16,17) -172.3984 estimate D2E/DX2 ! ! D20 D(7,3,16,18) 7.575 estimate D2E/DX2 ! ! D21 D(2,9,11,12) -178.2148 estimate D2E/DX2 ! ! D22 D(10,9,11,12) 3.0468 estimate D2E/DX2 ! ! D23 D(9,11,12,13) 87.0623 estimate D2E/DX2 ! ! D24 D(9,11,12,14) -154.5721 estimate D2E/DX2 ! ! D25 D(9,11,12,15) -34.6232 estimate D2E/DX2 ! ! D26 D(3,16,18,19) -178.4804 estimate D2E/DX2 ! ! D27 D(17,16,18,19) 1.4954 estimate D2E/DX2 ! ! D28 D(16,18,19,20) 85.3645 estimate D2E/DX2 ! ! D29 D(16,18,19,21) -156.1499 estimate D2E/DX2 ! ! D30 D(16,18,19,22) -36.2763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489197 1.899775 -0.003433 2 6 0 -2.360947 1.113311 -0.639234 3 6 0 0.751370 0.862458 -0.087827 4 6 0 -0.240170 1.426376 0.611081 5 1 0 -1.671935 2.976436 0.107706 6 1 0 -3.291208 1.489088 -1.075798 7 1 0 0.718242 0.711250 -1.172503 8 1 0 -0.174174 1.568670 1.700250 9 6 0 -2.157301 -0.342475 -0.843069 10 8 0 -1.939913 -0.933450 -1.873288 11 8 0 -2.283448 -0.986412 0.366748 12 6 0 -2.076043 -2.425196 0.375737 13 1 0 -1.004962 -2.605856 0.509387 14 1 0 -2.656574 -2.752815 1.244603 15 1 0 -2.438081 -2.880178 -0.553353 16 6 0 1.980699 0.391260 0.581956 17 8 0 2.235795 0.316124 1.762815 18 8 0 2.885526 0.012042 -0.385938 19 6 0 4.157415 -0.517574 0.074404 20 1 0 4.028080 -1.587663 0.262679 21 1 0 4.823564 -0.329429 -0.774322 22 1 0 4.492223 0.000996 0.980324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335184 0.000000 3 C 2.470484 3.170725 0.000000 4 C 1.470307 2.481732 1.337770 0.000000 5 H 1.097699 2.122237 3.221730 2.169337 0.000000 6 H 2.136791 1.094158 4.208466 3.486879 2.496984 7 H 2.766244 3.150783 1.095666 2.147354 3.533122 8 H 2.177487 3.234581 2.133679 1.100405 2.600248 9 C 2.485767 1.484026 3.237688 2.986432 3.486362 10 O 3.424422 2.426806 3.695424 3.824918 4.391282 11 O 3.016280 2.329558 3.582608 3.171156 4.018111 12 C 4.381042 3.692204 4.360943 4.273222 5.423354 13 H 4.560502 4.121921 3.933264 4.105380 5.636327 14 H 4.956506 4.310820 5.143895 4.868880 5.923375 15 H 4.904156 3.995157 4.939295 4.973241 5.943392 16 C 3.828639 4.567554 1.477121 2.450423 4.499976 17 O 4.416237 5.247417 2.434517 2.947805 5.008692 18 O 4.779963 5.366790 2.316614 3.572725 5.459099 19 C 6.142789 6.757078 3.678580 4.837946 6.796362 20 H 6.532487 6.994882 4.106431 5.236771 7.303779 21 H 6.739033 7.329185 4.298213 5.535666 7.341541 22 H 6.352206 7.129246 3.984601 4.956167 6.900112 6 7 8 9 10 6 H 0.000000 7 H 4.085349 0.000000 8 H 4.174767 3.127984 0.000000 9 C 2.166687 3.080197 3.748832 0.000000 10 O 2.886292 3.203424 4.706231 1.207419 0.000000 11 O 3.037206 3.776439 3.571513 1.376309 2.266844 12 C 4.348011 4.476870 4.617619 2.414502 2.702212 13 H 4.950586 4.098948 4.419845 2.877484 3.057485 14 H 4.876552 5.406619 5.004514 3.227598 3.680345 15 H 4.482328 4.821211 5.476883 2.569574 2.404194 16 C 5.634392 2.185021 2.698213 4.437579 4.811889 17 O 6.323079 3.327940 2.716751 5.150114 5.676197 18 O 6.388240 2.409294 4.017093 5.075899 5.137220 19 C 7.799464 3.859106 5.075279 6.383420 6.414348 20 H 8.051701 4.277824 5.448668 6.405631 6.372385 21 H 8.321503 4.253849 5.890982 6.981216 6.878749 22 H 8.186810 4.402506 4.975053 6.903543 7.098497 11 12 13 14 15 11 O 0.000000 12 C 1.453684 0.000000 13 H 2.068205 1.094402 0.000000 14 H 2.007494 1.095116 1.813825 0.000000 15 H 2.111125 1.096033 1.805131 1.815656 0.000000 16 C 4.486340 4.942884 4.231092 5.641685 5.613987 17 O 4.906033 5.294409 4.539995 5.798466 6.117687 18 O 5.318058 5.580094 4.773981 6.404527 6.060838 19 C 6.464518 6.525781 5.585720 7.266093 7.033956 20 H 6.340956 6.162350 5.140923 6.856118 6.644377 21 H 7.227952 7.302017 6.387624 8.117963 7.699782 22 H 6.874676 7.028090 6.102172 7.665417 7.660447 16 17 18 19 20 16 C 0.000000 17 O 1.210433 0.000000 18 O 1.378164 2.265338 0.000000 19 C 2.412816 2.690429 1.452622 0.000000 20 H 2.865282 3.014481 2.070070 1.094196 0.000000 21 H 3.231217 3.681080 2.005850 1.095212 1.814199 22 H 2.572694 2.408955 2.109092 1.096222 1.803962 21 22 21 H 0.000000 22 H 1.815971 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303972 2.058878 0.079170 2 6 0 -2.334251 1.330569 -0.357645 3 6 0 0.789561 0.794382 -0.269339 4 6 0 -0.022363 1.496180 0.529339 5 1 0 -1.366711 3.153196 0.138126 6 1 0 -3.283291 1.773910 -0.673798 7 1 0 0.571097 0.585196 -1.322429 8 1 0 0.228302 1.693405 1.582506 9 6 0 -2.300613 -0.147724 -0.483547 10 8 0 -2.304728 -0.816159 -1.489051 11 8 0 -2.292204 -0.704660 0.775015 12 6 0 -2.219564 -2.154206 0.857079 13 1 0 -1.162121 -2.435638 0.839028 14 1 0 -2.682716 -2.370091 1.825667 15 1 0 -2.764705 -2.622418 0.029500 16 6 0 2.060771 0.239067 0.238143 17 8 0 2.491814 0.206275 1.368751 18 8 0 2.761841 -0.285907 -0.825924 19 6 0 4.036299 -0.915647 -0.527104 20 1 0 3.840331 -1.954242 -0.243939 21 1 0 4.573949 -0.845881 -1.478710 22 1 0 4.556863 -0.382832 0.277149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4362190 0.4778936 0.4309524 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.464149409212 3.890715811995 0.149610187631 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 -4.411094340671 2.514411114350 -0.675851746448 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 1.492054176202 1.501164003445 -0.508977384138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.042259848083 2.827369549639 1.000305593643 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 -2.582709765203 5.958677154646 0.261020995809 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 -6.204521317364 3.352204168670 -1.273293855595 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 H7 Shell 7 S 6 bf 19 - 19 1.079217004234 1.105859582955 -2.499028585148 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 H8 Shell 8 S 6 bf 20 - 20 0.431428064620 3.200071967450 2.990503354065 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 C9 Shell 9 SP 6 bf 21 - 24 -4.347527581500 -0.279158069759 -0.913770755951 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 O10 Shell 10 SP 6 bf 25 - 28 -4.355304523450 -1.542316237592 -2.813898178498 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 29 - 32 -4.331638606823 -1.331613500229 1.464566013826 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 C12 Shell 12 SP 6 bf 33 - 36 -4.194368305375 -4.070859925996 1.619645189787 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 H13 Shell 13 S 6 bf 37 - 37 -2.196090910160 -4.602688230492 1.585533964031 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 H14 Shell 14 S 6 bf 38 - 38 -5.069599228051 -4.478823135766 3.450010845113 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 39 - 39 -5.224536227741 -4.955651771825 0.055747464920 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 C16 Shell 16 SP 6 bf 40 - 43 3.894292315680 0.451771447426 0.450025112870 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 O17 Shell 17 SP 6 bf 44 - 47 4.708846886183 0.389803385883 2.586563687076 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 O18 Shell 18 SP 6 bf 48 - 51 5.219123615495 -0.540285254601 -1.560771021091 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 C19 Shell 19 SP 6 bf 52 - 55 7.627500395633 -1.730321471673 -0.996082663184 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 H20 Shell 20 S 6 bf 56 - 56 7.257174642009 -3.692981558477 -0.460978074366 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 8.643511321683 -1.598483362654 -2.794357671489 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 8.611223028683 -0.723446718750 0.523736346884 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 407.9063054247 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) = -0.223939627352 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9943 ********************************************************************** 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 -- -1.18675 -1.18176 -1.12587 -1.12241 -1.08375 Alpha occ. eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86897 -0.81462 Alpha occ. eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63357 Alpha occ. eigenvalues -- -0.61889 -0.61443 -0.60770 -0.58507 -0.55462 Alpha occ. eigenvalues -- -0.53770 -0.53287 -0.52437 -0.52068 -0.49417 Alpha occ. eigenvalues -- -0.48099 -0.47444 -0.43517 -0.41975 -0.41819 Alpha occ. eigenvalues -- -0.41417 -0.40832 -0.39928 Alpha virt. eigenvalues -- -0.03012 -0.00287 0.02319 0.04392 0.04528 Alpha virt. eigenvalues -- 0.04825 0.10039 0.10764 0.12361 0.12616 Alpha virt. eigenvalues -- 0.13427 0.15830 0.16266 0.17072 0.17253 Alpha virt. eigenvalues -- 0.18126 0.18471 0.18955 0.19036 0.19085 Alpha virt. eigenvalues -- 0.19204 0.19314 0.20582 0.20616 0.20886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18675 -1.18176 -1.12587 -1.12241 -1.08375 1 1 C 1S 0.03011 0.00406 0.07986 -0.02575 0.48036 2 1PX -0.00871 0.00752 -0.00708 -0.00906 0.01007 3 1PY -0.02764 -0.00336 -0.02891 0.00453 -0.11054 4 1PZ -0.01063 0.00171 0.00448 -0.00189 -0.01472 5 2 C 1S 0.11026 -0.00121 0.08139 -0.01005 0.38758 6 1PX 0.00527 0.00178 0.02298 -0.00677 0.13095 7 1PY -0.09284 0.00008 -0.02082 -0.00594 0.03511 8 1PZ -0.02377 0.00064 0.04639 0.00262 0.04707 9 3 C 1S 0.01681 0.12032 0.03264 0.00596 0.34043 10 1PX -0.00839 0.07304 -0.02019 0.04022 -0.08551 11 1PY 0.00061 -0.02475 0.01170 -0.03133 0.06385 12 1PZ 0.00101 0.05987 0.01511 -0.04668 0.06547 13 4 C 1S 0.02042 0.05589 0.06497 -0.05268 0.45134 14 1PX -0.00769 0.03727 -0.01518 -0.00707 -0.04817 15 1PY -0.00577 -0.02237 -0.00434 0.00454 -0.01884 16 1PZ -0.00819 -0.00324 -0.01046 -0.00101 -0.09496 17 5 H 1S 0.00369 0.00104 0.02340 -0.00933 0.16477 18 6 H 1S 0.03777 -0.00104 0.01826 -0.00338 0.12269 19 7 H 1S 0.01089 0.02760 0.00844 0.02372 0.12771 20 8 H 1S 0.00504 0.02999 0.02297 -0.02568 0.15217 21 9 C 1S 0.50180 -0.00428 0.09443 0.00869 0.11333 22 1PX -0.00009 0.00099 0.00742 -0.00081 0.02513 23 1PY -0.19832 0.00224 -0.01049 -0.01083 0.16797 24 1PZ -0.19071 0.00288 0.36506 0.05145 0.01694 25 10 O 1S 0.65166 -0.00718 -0.34563 -0.04561 -0.07273 26 1PX 0.00087 0.00029 0.00163 -0.00022 0.00862 27 1PY 0.17458 -0.00184 -0.08733 -0.01413 0.03818 28 1PZ 0.29089 -0.00291 -0.03075 -0.00337 -0.00991 29 11 O 1S 0.24664 -0.00091 0.74590 0.11580 -0.14440 30 1PX 0.00195 0.00037 0.00837 0.00054 0.00596 31 1PY -0.02648 0.00035 -0.06669 -0.01552 0.11698 32 1PZ -0.15935 0.00114 -0.14924 -0.02139 -0.01371 33 12 C 1S 0.09682 -0.00038 0.23202 0.03970 -0.12922 34 1PX -0.00387 0.00024 -0.00725 -0.00139 0.00538 35 1PY 0.06314 -0.00033 0.16539 0.02662 -0.05057 36 1PZ -0.04108 0.00034 -0.02705 -0.00428 0.00448 37 13 H 1S 0.03730 0.00022 0.08317 0.01421 -0.04758 38 14 H 1S 0.02385 -0.00006 0.07958 0.01385 -0.05087 39 15 H 1S 0.05449 -0.00035 0.08294 0.01443 -0.05077 40 16 C 1S 0.00625 0.50313 -0.00651 0.06976 0.07948 41 1PX -0.00237 0.14239 -0.02283 0.09063 -0.10024 42 1PY 0.00073 -0.03402 0.01818 -0.10148 0.03767 43 1PZ 0.00046 0.22676 0.04203 -0.33544 -0.08817 44 17 O 1S 0.00358 0.64367 0.03720 -0.33488 -0.12216 45 1PX -0.00154 -0.10786 -0.01253 0.07887 -0.01565 46 1PY 0.00027 0.00286 0.00547 -0.03128 0.01122 47 1PZ -0.00235 -0.32029 -0.00491 0.05301 0.01613 48 18 O 1S 0.00126 0.25706 -0.10907 0.75456 0.03339 49 1PX -0.00128 -0.00268 -0.00934 0.04541 -0.04787 50 1PY 0.00068 0.02619 0.00143 -0.00166 0.02572 51 1PZ 0.00105 0.16152 -0.02382 0.15936 0.00764 52 19 C 1S -0.00016 0.10144 -0.03773 0.24585 -0.03257 53 1PX -0.00015 -0.06413 0.02268 -0.15291 0.00191 54 1PY 0.00008 0.03843 -0.01164 0.07774 -0.00147 55 1PZ 0.00020 0.02264 0.00244 -0.01839 -0.00015 56 20 H 1S -0.00002 0.03960 -0.01359 0.08823 -0.01324 57 21 H 1S -0.00014 0.02520 -0.01304 0.08518 -0.01327 58 22 H 1S 0.00005 0.05587 -0.01387 0.08831 -0.01496 6 7 8 9 10 O O O O O Eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86897 -0.81462 1 1 C 1S -0.19846 0.20943 0.21709 -0.24355 0.21794 2 1PX 0.16816 0.09802 -0.14777 -0.16319 -0.16779 3 1PY 0.04184 0.02143 0.01005 -0.07781 0.10269 4 1PZ 0.04674 0.03328 -0.05161 -0.08958 -0.05732 5 2 C 1S -0.37639 -0.09855 0.23236 0.26198 0.04560 6 1PX -0.03243 0.07519 0.04589 -0.11074 0.06605 7 1PY 0.01106 0.13490 0.13408 -0.13080 0.27798 8 1PZ -0.02471 0.01710 0.00702 -0.06737 0.04043 9 3 C 1S 0.44771 -0.03210 -0.17692 0.22984 0.03909 10 1PX 0.04072 -0.14827 0.08475 0.11274 0.19681 11 1PY 0.00820 0.09966 -0.06716 -0.08094 -0.12280 12 1PZ 0.06938 0.04511 -0.06892 -0.01318 -0.06745 13 4 C 1S 0.24966 0.24689 -0.19122 -0.19660 -0.23118 14 1PX 0.16828 -0.05910 -0.11183 0.15719 -0.04774 15 1PY -0.08713 0.04474 0.06347 -0.13274 0.03406 16 1PZ -0.05243 -0.01309 0.01887 -0.04760 -0.02143 17 5 H 1S -0.07156 0.10149 0.10467 -0.14759 0.15869 18 6 H 1S -0.14727 -0.04892 0.11062 0.14844 0.04542 19 7 H 1S 0.15934 -0.03030 -0.04517 0.10403 0.04107 20 8 H 1S 0.09659 0.10009 -0.08170 -0.10485 -0.11690 21 9 C 1S -0.18321 -0.21604 -0.09466 0.17653 -0.25935 22 1PX 0.00637 0.01988 0.00177 -0.02725 0.00880 23 1PY -0.16166 -0.08711 0.06061 0.19458 -0.10874 24 1PZ -0.07050 -0.12400 -0.10745 -0.01083 -0.05294 25 10 O 1S 0.10755 0.11912 0.02783 -0.17077 0.23352 26 1PX 0.00288 0.00687 -0.00036 -0.01217 0.00504 27 1PY -0.04572 -0.04280 0.00030 0.08206 -0.08758 28 1PZ -0.00996 -0.03672 -0.03582 0.02919 -0.10889 29 11 O 1S 0.03423 -0.05897 -0.12881 -0.19277 0.23051 30 1PX 0.00673 0.01679 0.00969 -0.00663 0.00061 31 1PY -0.15621 -0.25586 -0.22405 -0.03157 -0.07329 32 1PZ 0.06743 0.13922 0.12599 -0.01722 0.14748 33 12 C 1S 0.17222 0.36890 0.41447 0.27485 -0.19695 34 1PX -0.00157 0.00016 0.00103 0.00428 -0.00972 35 1PY 0.03060 0.00717 -0.03213 -0.10297 0.15365 36 1PZ 0.00582 0.02437 0.03055 0.01070 0.02551 37 13 H 1S 0.07142 0.16273 0.18998 0.14273 -0.11976 38 14 H 1S 0.07528 0.17406 0.20297 0.14169 -0.09535 39 15 H 1S 0.06862 0.15325 0.17917 0.14029 -0.13284 40 16 C 1S 0.22562 -0.20343 0.08315 0.15138 0.24307 41 1PX -0.18004 0.03287 0.07731 -0.15418 -0.07411 42 1PY 0.06917 0.00741 -0.05366 0.06705 0.02029 43 1PZ -0.15255 0.13221 -0.07518 -0.03185 -0.08305 44 17 O 1S -0.18382 0.08215 0.00938 -0.12953 -0.18186 45 1PX -0.05026 0.02329 0.01171 -0.05225 -0.03880 46 1PY 0.02408 -0.00193 -0.01384 0.01807 -0.00042 47 1PZ -0.01269 0.04800 -0.03466 -0.04076 -0.11457 48 18 O 1S -0.02628 -0.04059 0.10816 -0.21292 -0.24623 49 1PX -0.18318 0.25546 -0.20096 0.02642 -0.09535 50 1PY 0.09927 -0.14246 0.11381 -0.01527 0.06405 51 1PZ 0.02697 -0.06584 0.05845 0.01816 0.11950 52 19 C 1S -0.20846 0.38171 -0.37996 0.29032 0.20785 53 1PX 0.02896 -0.00582 -0.02815 0.09780 0.13722 54 1PY -0.01410 -0.00033 0.01801 -0.05115 -0.06496 55 1PZ 0.01447 -0.02790 0.02121 0.01780 0.06783 56 20 H 1S -0.08554 0.16676 -0.17375 0.15237 0.12796 57 21 H 1S -0.09080 0.18039 -0.18647 0.14953 0.10092 58 22 H 1S -0.08468 0.15755 -0.16283 0.14818 0.14035 11 12 13 14 15 O O O O O Eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63357 1 1 C 1S -0.14126 -0.16598 -0.04394 0.00901 0.10858 2 1PX -0.16987 0.03670 0.17462 -0.07925 0.14440 3 1PY -0.07296 -0.06416 -0.21830 -0.28555 0.18757 4 1PZ -0.12941 0.07740 -0.02537 -0.03228 0.03534 5 2 C 1S 0.21275 0.15889 -0.02285 -0.01355 -0.11688 6 1PX -0.09289 -0.20624 0.13182 0.35664 0.04402 7 1PY 0.09577 -0.09944 -0.20851 -0.09016 -0.14559 8 1PZ -0.07335 -0.07581 -0.04254 0.11398 -0.09387 9 3 C 1S 0.23033 -0.23279 0.01908 -0.06971 -0.00682 10 1PX -0.11488 0.04523 -0.22416 0.06130 0.17365 11 1PY 0.03883 0.07221 0.03409 -0.09313 -0.08622 12 1PZ -0.04500 0.29822 -0.23239 0.13530 -0.06522 13 4 C 1S -0.07748 0.24552 0.03386 -0.05254 -0.07158 14 1PX 0.17354 0.08248 -0.15760 -0.07336 -0.10127 15 1PY -0.16390 0.03968 -0.01944 -0.08947 0.13909 16 1PZ -0.14157 0.29340 -0.20538 0.03731 0.03257 17 5 H 1S -0.10794 -0.11414 -0.16614 -0.18018 0.17481 18 6 H 1S 0.17937 0.17223 -0.12432 -0.24771 -0.10364 19 7 H 1S 0.13994 -0.28766 0.16474 -0.10684 0.02886 20 8 H 1S -0.10517 0.29498 -0.13165 -0.02488 -0.01034 21 9 C 1S -0.16939 -0.03961 0.02158 -0.01452 0.16503 22 1PX -0.02349 -0.09620 0.10129 0.31686 0.02801 23 1PY 0.11076 0.21067 0.19265 0.07768 0.08882 24 1PZ -0.11125 -0.11946 -0.11326 0.02343 -0.25443 25 10 O 1S 0.16185 0.07036 -0.00331 0.10057 -0.33904 26 1PX -0.01187 -0.06819 0.07994 0.26887 0.02852 27 1PY 0.00906 0.10159 0.14400 -0.01705 0.37971 28 1PZ -0.16349 -0.13546 -0.08219 -0.10602 0.23799 29 11 O 1S 0.20212 0.14623 0.09562 0.03050 0.01707 30 1PX -0.00990 -0.05249 0.08177 0.30775 0.03394 31 1PY -0.11979 -0.08573 -0.05969 0.08807 -0.27239 32 1PZ 0.26231 0.26793 0.22576 0.06948 0.17549 33 12 C 1S -0.09232 -0.03060 -0.01255 0.01893 -0.05081 34 1PX -0.01375 -0.03070 0.03667 0.20366 0.00459 35 1PY 0.16157 0.11928 0.09550 -0.03007 0.24228 36 1PZ 0.08763 0.12341 0.12810 0.05692 0.12396 37 13 H 1S -0.07699 -0.05247 -0.00076 0.14005 -0.06655 38 14 H 1S -0.01558 0.04384 0.04265 -0.00792 0.01094 39 15 H 1S -0.11781 -0.09320 -0.10510 -0.07470 -0.16083 40 16 C 1S -0.20363 0.09681 -0.07234 0.09845 0.05333 41 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1.08865 7 1PY 1.00644 8 1PZ 1.06438 9 3 C 1S 1.12384 10 1PX 1.01483 11 1PY 1.06166 12 1PZ 1.12011 13 4 C 1S 1.11590 14 1PX 0.94635 15 1PY 0.90756 16 1PZ 1.06111 17 5 H 1S 0.83281 18 6 H 1S 0.80587 19 7 H 1S 0.79398 20 8 H 1S 0.82302 21 9 C 1S 1.08780 22 1PX 0.66571 23 1PY 0.85183 24 1PZ 0.76150 25 10 O 1S 1.85183 26 1PX 1.52466 27 1PY 1.66961 28 1PZ 1.45292 29 11 O 1S 1.84985 30 1PX 1.82407 31 1PY 1.31438 32 1PZ 1.43617 33 12 C 1S 1.10587 34 1PX 1.15506 35 1PY 0.77218 36 1PZ 1.15020 37 13 H 1S 0.85222 38 14 H 1S 0.84266 39 15 H 1S 0.84302 40 16 C 1S 1.08565 41 1PX 0.80756 42 1PY 0.70234 43 1PZ 0.76949 44 17 O 1S 1.85251 45 1PX 1.70951 46 1PY 1.60108 47 1PZ 1.35219 48 18 O 1S 1.84928 49 1PX 1.39619 50 1PY 1.69501 51 1PZ 1.48533 52 19 C 1S 1.10510 53 1PX 0.85139 54 1PY 1.07621 55 1PZ 1.14809 56 20 H 1S 0.85433 57 21 H 1S 0.84331 58 22 H 1S 0.84362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.320429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.030930 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832813 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852223 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842659 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843017 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.365030 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.515289 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425803 19 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.180793 0.000000 0.000000 0.000000 20 H 0.000000 0.854327 0.000000 0.000000 21 H 0.000000 0.000000 0.843309 0.000000 22 H 0.000000 0.000000 0.000000 0.843615 Mulliken charges: 1 1 C -0.071285 2 C -0.281969 3 C -0.320429 4 C -0.030930 5 H 0.167187 6 H 0.194127 7 H 0.206022 8 H 0.176980 9 C 0.633162 10 O -0.499024 11 O -0.424471 12 C -0.183305 13 H 0.147777 14 H 0.157341 15 H 0.156983 16 C 0.634970 17 O -0.515289 18 O -0.425803 19 C -0.180793 20 H 0.145673 21 H 0.156691 22 H 0.156385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095902 2 C -0.087842 3 C -0.114408 4 C 0.146050 9 C 0.633162 10 O -0.499024 11 O -0.424471 12 C 0.278796 16 C 0.634970 17 O -0.515289 18 O -0.425803 19 C 0.277956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2858 Y= 0.8846 Z= 0.4786 Tot= 1.0456 N-N= 4.079063054247D+02 E-N=-7.314829257185D+02 KE=-3.926079774343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186745 -0.971889 2 O -1.181756 -0.971922 3 O -1.125873 -0.918860 4 O -1.122414 -0.912351 5 O -1.083745 -1.054008 6 O -1.022813 -0.973647 7 O -0.965988 -0.905520 8 O -0.935593 -0.896576 9 O -0.868973 -0.834818 10 O -0.814620 -0.741183 11 O -0.751440 -0.658459 12 O -0.707583 -0.663002 13 O -0.676088 -0.578154 14 O -0.640370 -0.549712 15 O -0.633574 -0.514688 16 O -0.618893 -0.494517 17 O -0.614434 -0.504893 18 O -0.607698 -0.501343 19 O -0.585075 -0.523558 20 O -0.554618 -0.493206 21 O -0.537704 -0.482225 22 O -0.532869 -0.462081 23 O -0.524372 -0.441692 24 O -0.520676 -0.476076 25 O -0.494172 -0.448933 26 O -0.480986 -0.390792 27 O -0.474440 -0.389110 28 O -0.435175 -0.413548 29 O -0.419746 -0.279546 30 O -0.418190 -0.285708 31 O -0.414169 -0.278125 32 O -0.408316 -0.258619 33 O -0.399277 -0.361639 34 V -0.030121 -0.288428 35 V -0.002866 -0.262621 36 V 0.023192 -0.206958 37 V 0.043916 -0.197265 38 V 0.045276 -0.194764 39 V 0.048254 -0.213524 40 V 0.100392 -0.183900 41 V 0.107645 -0.170538 42 V 0.123608 -0.122251 43 V 0.126157 -0.107613 44 V 0.134273 -0.167813 45 V 0.158297 -0.118708 46 V 0.162655 -0.125820 47 V 0.170719 -0.179950 48 V 0.172534 -0.154645 49 V 0.181258 -0.221880 50 V 0.184706 -0.240037 51 V 0.189546 -0.249015 52 V 0.190356 -0.241865 53 V 0.190849 -0.248145 54 V 0.192041 -0.235764 55 V 0.193140 -0.229928 56 V 0.205818 -0.265715 57 V 0.206156 -0.268079 58 V 0.208859 -0.242866 Total kinetic energy from orbitals=-3.926079774343D+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 0.000027509 -0.000047722 0.000032510 2 6 0.000005846 -0.000014618 0.000026531 3 6 0.000055236 -0.000002063 0.000022561 4 6 0.000032555 -0.000056088 0.000020637 5 1 0.000003939 -0.000004173 0.000004077 6 1 0.000002473 0.000001583 0.000004399 7 1 0.000005440 0.000000895 0.000001909 8 1 0.000001948 -0.000007145 0.000001412 9 6 -0.000058670 -0.000017388 -0.000015547 10 8 -0.000163952 0.000007419 -0.000039805 11 8 -0.000069963 -0.000077322 -0.000045957 12 6 -0.000156457 -0.000081320 -0.000100833 13 1 -0.000067413 -0.000004693 -0.000036834 14 1 0.000022576 0.000003422 -0.000026462 15 1 -0.000017799 0.000022810 0.000044985 16 6 0.000091046 0.000055998 0.000041177 17 8 0.000170379 0.000273631 -0.000031587 18 8 0.000050565 -0.000078004 0.000056507 19 6 0.000092806 -0.000003491 0.000050594 20 1 0.000016423 0.000081071 0.000018084 21 1 -0.000037639 -0.000036815 0.000048034 22 1 -0.000006846 -0.000015989 -0.000076395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273631 RMS 0.000063912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342957 RMS 0.000480122 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00977 0.00982 0.00996 0.01069 0.01159 Eigenvalues --- 0.01289 0.01335 0.01981 0.02005 0.02049 Eigenvalues --- 0.02064 0.02092 0.02107 0.02912 0.02946 Eigenvalues --- 0.10257 0.10261 0.10913 0.10913 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33637 Eigenvalues --- 0.33938 0.34103 0.34113 0.34125 0.34166 Eigenvalues --- 0.34217 0.34228 0.34309 0.34332 0.34336 Eigenvalues --- 0.34901 0.35704 0.37766 0.37904 0.49439 Eigenvalues --- 0.49783 0.57708 0.58298 0.99751 1.01182 RFO step: Lambda=-2.09554844D-04 EMin= 9.77252346D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09473159 RMS(Int)= 0.00098384 Iteration 2 RMS(Cart)= 0.00190579 RMS(Int)= 0.00006047 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00006046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52313 0.00051 0.00000 0.00088 0.00088 2.52401 R2 2.77848 0.00040 0.00000 0.00111 0.00111 2.77959 R3 2.07435 0.00000 0.00000 -0.00001 -0.00001 2.07434 R4 2.06766 0.00000 0.00000 -0.00001 -0.00001 2.06765 R5 2.80440 0.00010 0.00000 0.00031 0.00031 2.80471 R6 2.52802 0.00014 0.00000 0.00024 0.00024 2.52826 R7 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R8 2.79135 0.00027 0.00000 0.00078 0.00078 2.79214 R9 2.07946 0.00000 0.00000 0.00000 0.00000 2.07947 R10 2.28169 0.00000 0.00000 0.00000 0.00000 2.28169 R11 2.60085 -0.00005 0.00000 -0.00011 -0.00011 2.60074 R12 2.74706 0.00003 0.00000 0.00007 0.00007 2.74714 R13 2.06812 -0.00007 0.00000 -0.00020 -0.00020 2.06792 R14 2.06947 -0.00003 0.00000 -0.00010 -0.00010 2.06937 R15 2.07120 -0.00004 0.00000 -0.00012 -0.00012 2.07108 R16 2.28739 -0.00001 0.00000 -0.00001 -0.00001 2.28737 R17 2.60435 0.00002 0.00000 0.00005 0.00005 2.60440 R18 2.74506 0.00006 0.00000 0.00016 0.00016 2.74522 R19 2.06773 -0.00008 0.00000 -0.00023 -0.00023 2.06750 R20 2.06965 -0.00007 0.00000 -0.00019 -0.00019 2.06946 R21 2.07156 -0.00007 0.00000 -0.00021 -0.00021 2.07135 A1 2.17004 0.00234 0.00000 0.01064 0.01064 2.18068 A2 2.11445 -0.00117 0.00000 -0.00528 -0.00528 2.10916 A3 1.99864 -0.00118 0.00000 -0.00534 -0.00534 1.99329 A4 2.14457 -0.00100 0.00000 -0.00457 -0.00457 2.14000 A5 2.15752 0.00199 0.00000 0.00903 0.00903 2.16655 A6 1.98097 -0.00099 0.00000 -0.00450 -0.00450 1.97647 A7 2.15672 0.00018 0.00000 0.00086 0.00083 2.15755 A8 2.11113 -0.00036 0.00000 -0.00161 -0.00164 2.10949 A9 2.01532 0.00018 0.00000 0.00082 0.00079 2.01611 A10 2.14958 0.00089 0.00000 0.00402 0.00395 2.15354 A11 2.00754 -0.00044 0.00000 -0.00198 -0.00205 2.00549 A12 2.12606 -0.00045 0.00000 -0.00204 -0.00211 2.12394 A13 2.24214 -0.00026 0.00000 -0.00134 -0.00164 2.24050 A14 1.90250 0.00044 0.00000 0.00145 0.00114 1.90364 A15 2.13830 -0.00019 0.00000 -0.00106 -0.00137 2.13693 A16 2.04366 -0.00025 0.00000 -0.00099 -0.00099 2.04267 A17 1.87945 0.00004 0.00000 0.00024 0.00024 1.87969 A18 1.79812 0.00001 0.00000 0.00006 0.00006 1.79818 A19 1.93745 -0.00003 0.00000 -0.00021 -0.00021 1.93724 A20 1.95254 0.00000 0.00000 0.00009 0.00009 1.95262 A21 1.93721 0.00000 0.00000 -0.00001 -0.00001 1.93720 A22 1.95332 -0.00002 0.00000 -0.00015 -0.00015 1.95316 A23 2.26212 -0.00007 0.00000 -0.00027 -0.00030 2.26181 A24 1.89202 0.00028 0.00000 0.00111 0.00108 1.89310 A25 2.12905 -0.00021 0.00000 -0.00084 -0.00087 2.12817 A26 2.04049 -0.00008 0.00000 -0.00031 -0.00031 2.04018 A27 1.88346 0.00002 0.00000 0.00015 0.00015 1.88361 A28 1.79707 0.00001 0.00000 0.00009 0.00009 1.79716 A29 1.93568 -0.00001 0.00000 -0.00004 -0.00004 1.93564 A30 1.95330 -0.00001 0.00000 -0.00004 -0.00004 1.95326 A31 1.93535 -0.00001 0.00000 -0.00006 -0.00006 1.93529 A32 1.95345 -0.00001 0.00000 -0.00008 -0.00008 1.95337 D1 3.12584 0.00010 0.00000 0.00411 0.00411 3.12995 D2 -0.03387 0.00006 0.00000 0.00185 0.00185 -0.03203 D3 -0.00254 0.00006 0.00000 0.00215 0.00215 -0.00040 D4 3.12093 0.00002 0.00000 -0.00012 -0.00012 3.12081 D5 1.08678 0.00024 0.00000 0.01214 0.01214 1.09892 D6 -2.05464 -0.00023 0.00000 -0.00999 -0.00999 -2.06464 D7 -2.06724 0.00028 0.00000 0.01398 0.01399 -2.05325 D8 1.07453 -0.00019 0.00000 -0.00815 -0.00815 1.06637 D9 -1.93568 -0.00016 0.00000 -0.00985 -0.00984 -1.94552 D10 1.22963 0.00044 0.00000 0.03589 0.03589 1.26551 D11 1.18932 -0.00020 0.00000 -0.01194 -0.01194 1.17738 D12 -1.92856 0.00040 0.00000 0.03380 0.03379 -1.89477 D13 0.00551 -0.00055 0.00000 -0.01974 -0.01974 -0.01423 D14 -3.13627 -0.00005 0.00000 0.00386 0.00386 -3.13241 D15 -3.13053 -0.00086 0.00000 -0.03466 -0.03466 3.11800 D16 0.01088 -0.00036 0.00000 -0.01105 -0.01106 -0.00018 D17 0.12755 -0.00014 0.00000 -0.01740 -0.01740 0.11015 D18 -3.01451 0.00007 0.00000 -0.00182 -0.00182 -3.01633 D19 -3.00892 -0.00043 0.00000 -0.03116 -0.03116 -3.04008 D20 0.13221 -0.00022 0.00000 -0.01559 -0.01559 0.11662 D21 -3.11043 -0.00063 0.00000 -0.03859 -0.03859 3.13416 D22 0.05318 -0.00007 0.00000 0.00389 0.00389 0.05707 D23 1.51952 -0.00005 0.00000 -0.00416 -0.00416 1.51537 D24 -2.69779 -0.00002 0.00000 -0.00393 -0.00393 -2.70172 D25 -0.60429 -0.00005 0.00000 -0.00418 -0.00418 -0.60846 D26 -3.11507 -0.00020 0.00000 -0.01245 -0.01245 -3.12752 D27 0.02610 -0.00001 0.00000 0.00170 0.00170 0.02779 D28 1.48989 -0.00006 0.00000 -0.00527 -0.00527 1.48462 D29 -2.72533 -0.00005 0.00000 -0.00520 -0.00520 -2.73053 D30 -0.63314 -0.00006 0.00000 -0.00526 -0.00526 -0.63840 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.320773 0.001800 NO RMS Displacement 0.095163 0.001200 NO Predicted change in Energy=-1.055924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457161 1.871516 0.003688 2 6 0 -2.342667 1.094245 -0.625351 3 6 0 0.789514 0.839899 -0.083772 4 6 0 -0.205422 1.398787 0.614595 5 1 0 -1.630882 2.950093 0.110552 6 1 0 -3.268607 1.485491 -1.057478 7 1 0 0.752637 0.674759 -1.166290 8 1 0 -0.131134 1.557477 1.700962 9 6 0 -2.170024 -0.365097 -0.833507 10 8 0 -1.981699 -0.957437 -1.868653 11 8 0 -2.345476 -1.014436 0.367177 12 6 0 -2.222697 -2.462941 0.359178 13 1 0 -1.164939 -2.707907 0.495629 14 1 0 -2.826320 -2.766610 1.220913 15 1 0 -2.605693 -2.884333 -0.577246 16 6 0 2.036276 0.411290 0.583304 17 8 0 2.310956 0.385238 1.761865 18 8 0 2.938887 0.026013 -0.384300 19 6 0 4.232045 -0.450012 0.075589 20 1 0 4.135964 -1.515028 0.306915 21 1 0 4.879856 -0.276648 -0.790176 22 1 0 4.565547 0.112381 0.955330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335650 0.000000 3 C 2.473748 3.188818 0.000000 4 C 1.470894 2.489584 1.337898 0.000000 5 H 1.097693 2.119520 3.216987 2.166229 0.000000 6 H 2.134578 1.094153 4.222942 3.490909 2.488272 7 H 2.772053 3.170093 1.095662 2.147939 3.533926 8 H 2.176627 3.243022 2.132554 1.100406 2.591916 9 C 2.492289 1.484188 3.282222 3.011303 3.488898 10 O 3.432750 2.426004 3.754443 3.856614 4.394214 11 O 3.041372 2.330591 3.670160 3.234917 4.036582 12 C 4.415873 3.692867 4.492034 4.364353 5.450964 13 H 4.615031 4.135215 4.091762 4.218976 5.690198 14 H 4.986828 4.306834 5.270993 4.958554 5.944971 15 H 4.926937 3.987554 5.063680 5.052416 5.955154 16 C 3.830446 4.593737 1.477536 2.449763 4.485205 17 O 4.415757 5.278039 2.434723 2.945448 4.984315 18 O 4.783477 5.393889 2.317872 3.573371 5.447744 19 C 6.145057 6.789911 3.679713 4.837323 6.777600 20 H 6.545507 7.046282 4.110601 5.237616 7.296053 21 H 6.738146 7.353323 4.298439 5.535388 7.322082 22 H 6.346116 7.154442 3.983396 4.953089 6.867460 6 7 8 9 10 6 H 0.000000 7 H 4.103599 0.000000 8 H 4.178266 3.127519 0.000000 9 C 2.163728 3.119934 3.778477 0.000000 10 O 2.877852 3.260977 4.742524 1.207419 0.000000 11 O 3.021827 3.847493 3.646509 1.376251 2.265948 12 C 4.323304 4.585283 4.726392 2.413757 2.699603 13 H 4.941876 4.228652 4.551382 2.874988 3.053044 14 H 4.844280 5.509146 5.117832 3.227791 3.678575 15 H 4.445834 4.928741 5.571656 2.569442 2.402089 16 C 5.655781 2.185915 2.694545 4.505895 4.902003 17 O 6.347501 3.329605 2.709549 5.232412 5.780166 18 O 6.412193 2.410824 4.014814 5.143513 5.232843 19 C 7.828779 3.861820 5.070423 6.466850 6.530557 20 H 8.105081 4.290968 5.439833 6.510636 6.516886 21 H 8.341105 4.252127 5.888957 7.050568 6.979078 22 H 8.204316 4.399526 4.970220 6.985402 7.210120 11 12 13 14 15 11 O 0.000000 12 C 1.453722 0.000000 13 H 2.068336 1.094294 0.000000 14 H 2.007534 1.095063 1.813745 0.000000 15 H 2.110963 1.095968 1.804983 1.815464 0.000000 16 C 4.612934 5.142985 4.470442 5.843838 5.809982 17 O 5.058320 5.534768 4.822109 6.051312 6.350982 18 O 5.437991 5.778374 5.008990 6.604019 6.264959 19 C 6.608130 6.767274 5.865318 7.516576 7.287440 20 H 6.501022 6.429140 5.436740 7.132689 6.935898 21 H 7.354538 7.519784 6.641073 8.344432 7.929616 22 H 7.026940 7.284775 6.403422 7.937180 7.921854 16 17 18 19 20 16 C 0.000000 17 O 1.210426 0.000000 18 O 1.378188 2.264810 0.000000 19 C 2.412678 2.689192 1.452706 0.000000 20 H 2.862828 3.009742 2.070164 1.094076 0.000000 21 H 3.231974 3.681067 2.005916 1.095109 1.813993 22 H 2.573900 2.410007 2.109050 1.096109 1.803731 21 22 21 H 0.000000 22 H 1.815744 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228924 2.062672 0.065799 2 6 0 -2.286094 1.370537 -0.366984 3 6 0 0.839786 0.747947 -0.267917 4 6 0 0.036958 1.469192 0.522806 5 1 0 -1.255423 3.158975 0.114234 6 1 0 -3.214547 1.851831 -0.688701 7 1 0 0.617952 0.526824 -1.317855 8 1 0 0.295322 1.679350 1.571603 9 6 0 -2.321218 -0.108441 -0.486166 10 8 0 -2.365359 -0.778688 -1.489501 11 8 0 -2.385860 -0.659641 0.773225 12 6 0 -2.437905 -2.109962 0.857903 13 1 0 -1.408211 -2.480379 0.857666 14 1 0 -2.933751 -2.283505 1.818727 15 1 0 -3.007180 -2.531953 0.021843 16 6 0 2.114623 0.202023 0.241859 17 8 0 2.561886 0.208869 1.366599 18 8 0 2.806084 -0.350999 -0.814291 19 6 0 4.089034 -0.961757 -0.512020 20 1 0 3.904347 -1.990527 -0.188716 21 1 0 4.612205 -0.923126 -1.473302 22 1 0 4.617725 -0.397079 0.264562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4524167 0.4596639 0.4169691 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 406.0534289868 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.003193 0.002062 0.011850 Ang= 1.43 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) = -0.223993863105 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9943 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 -0.000162618 -0.001474206 -0.000275512 2 6 0.002485195 0.000237249 0.000760120 3 6 -0.000169396 0.000171530 -0.000111809 4 6 -0.000184729 0.000727246 -0.000628571 5 1 0.000043648 0.000295432 0.000130902 6 1 -0.000295151 -0.000090976 -0.000044056 7 1 -0.000097221 -0.000167647 0.000150042 8 1 -0.000181935 -0.000346980 0.000194739 9 6 -0.003825933 0.000181321 -0.000399069 10 8 0.001485688 0.000081988 -0.000003932 11 8 0.000757491 0.000217585 0.000199747 12 6 0.000211111 -0.000035004 0.000015952 13 1 -0.000033955 -0.000102069 -0.000037038 14 1 0.000003337 0.000064728 -0.000003705 15 1 -0.000030025 0.000027159 -0.000007429 16 6 0.000248793 0.000614841 -0.000026891 17 8 -0.000084781 -0.000118105 0.000082361 18 8 -0.000144515 -0.000208463 -0.000048531 19 6 0.000016355 -0.000084500 0.000049113 20 1 0.000029579 0.000000789 0.000043951 21 1 -0.000049277 -0.000009297 -0.000008322 22 1 -0.000021662 0.000017378 -0.000032064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825933 RMS 0.000661631 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 0.001067396 RMS 0.000327852 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.42D-05 DEPred=-1.06D-04 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 5.0454D-01 2.7786D-01 Trust test= 5.14D-01 RLast= 9.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00817 0.00981 0.00992 0.01015 0.01159 Eigenvalues --- 0.01331 0.01658 0.01982 0.02018 0.02048 Eigenvalues --- 0.02073 0.02106 0.02638 0.02944 0.04071 Eigenvalues --- 0.10258 0.10261 0.10911 0.10912 0.15943 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.17704 Eigenvalues --- 0.22000 0.22000 0.22049 0.24951 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25030 0.33641 Eigenvalues --- 0.33953 0.34102 0.34124 0.34163 0.34215 Eigenvalues --- 0.34228 0.34231 0.34308 0.34331 0.34372 Eigenvalues --- 0.34899 0.36258 0.37767 0.37903 0.49440 Eigenvalues --- 0.49782 0.57739 0.59091 0.99753 1.01196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.57659649D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67854 0.32146 Iteration 1 RMS(Cart)= 0.03176708 RMS(Int)= 0.00054470 Iteration 2 RMS(Cart)= 0.00064991 RMS(Int)= 0.00006927 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52401 -0.00107 -0.00028 -0.00028 -0.00056 2.52345 R2 2.77959 -0.00087 -0.00036 -0.00045 -0.00081 2.77878 R3 2.07434 0.00030 0.00000 0.00058 0.00058 2.07492 R4 2.06765 0.00023 0.00000 0.00045 0.00046 2.06811 R5 2.80471 -0.00056 -0.00010 -0.00078 -0.00088 2.80383 R6 2.52826 -0.00034 -0.00008 -0.00014 -0.00022 2.52804 R7 2.07050 -0.00012 0.00000 -0.00024 -0.00024 2.07026 R8 2.79214 -0.00004 -0.00025 0.00078 0.00053 2.79267 R9 2.07947 0.00013 0.00000 0.00026 0.00026 2.07973 R10 2.28169 0.00019 0.00000 0.00013 0.00013 2.28182 R11 2.60074 -0.00005 0.00004 -0.00019 -0.00015 2.60058 R12 2.74714 0.00006 -0.00002 0.00018 0.00016 2.74730 R13 2.06792 -0.00001 0.00007 -0.00025 -0.00019 2.06773 R14 2.06937 -0.00002 0.00003 -0.00015 -0.00012 2.06925 R15 2.07108 0.00001 0.00004 -0.00012 -0.00008 2.07100 R16 2.28737 0.00006 0.00000 0.00003 0.00003 2.28741 R17 2.60440 -0.00003 -0.00001 0.00000 -0.00001 2.60439 R18 2.74522 0.00002 -0.00005 0.00021 0.00016 2.74537 R19 2.06750 0.00001 0.00007 -0.00024 -0.00016 2.06734 R20 2.06946 -0.00002 0.00006 -0.00026 -0.00020 2.06926 R21 2.07135 -0.00002 0.00007 -0.00028 -0.00021 2.07113 A1 2.18068 0.00048 -0.00342 0.01310 0.00968 2.19036 A2 2.10916 -0.00011 0.00170 -0.00594 -0.00424 2.10492 A3 1.99329 -0.00037 0.00172 -0.00714 -0.00543 1.98787 A4 2.14000 -0.00013 0.00147 -0.00517 -0.00370 2.13631 A5 2.16655 0.00060 -0.00290 0.01172 0.00882 2.17537 A6 1.97647 -0.00047 0.00145 -0.00657 -0.00512 1.97135 A7 2.15755 0.00010 -0.00027 0.00117 0.00091 2.15845 A8 2.10949 -0.00023 0.00053 -0.00251 -0.00198 2.10752 A9 2.01611 0.00013 -0.00025 0.00127 0.00102 2.01713 A10 2.15354 0.00010 -0.00127 0.00460 0.00334 2.15688 A11 2.00549 -0.00007 0.00066 -0.00255 -0.00188 2.00361 A12 2.12394 -0.00002 0.00068 -0.00238 -0.00169 2.12225 A13 2.24050 -0.00003 0.00053 -0.00050 -0.00033 2.24017 A14 1.90364 0.00000 -0.00037 0.00269 0.00196 1.90560 A15 2.13693 0.00013 0.00044 0.00034 0.00041 2.13734 A16 2.04267 -0.00010 0.00032 -0.00136 -0.00104 2.04163 A17 1.87969 0.00021 -0.00008 0.00121 0.00113 1.88083 A18 1.79818 -0.00012 -0.00002 -0.00047 -0.00049 1.79769 A19 1.93724 -0.00008 0.00007 -0.00058 -0.00051 1.93673 A20 1.95262 0.00000 -0.00003 0.00015 0.00013 1.95275 A21 1.93720 -0.00003 0.00000 -0.00007 -0.00006 1.93714 A22 1.95316 0.00002 0.00005 -0.00023 -0.00018 1.95299 A23 2.26181 -0.00007 0.00010 -0.00047 -0.00038 2.26144 A24 1.89310 0.00002 -0.00035 0.00128 0.00093 1.89403 A25 2.12817 0.00005 0.00028 -0.00075 -0.00047 2.12770 A26 2.04018 -0.00010 0.00010 -0.00061 -0.00051 2.03967 A27 1.88361 0.00008 -0.00005 0.00054 0.00049 1.88411 A28 1.79716 -0.00006 -0.00003 -0.00019 -0.00022 1.79694 A29 1.93564 -0.00005 0.00001 -0.00028 -0.00026 1.93537 A30 1.95326 0.00001 0.00001 0.00004 0.00005 1.95331 A31 1.93529 -0.00001 0.00002 -0.00007 -0.00005 1.93524 A32 1.95337 0.00002 0.00003 -0.00003 -0.00001 1.95336 D1 3.12995 -0.00004 -0.00132 0.00341 0.00209 3.13204 D2 -0.03203 0.00001 -0.00059 0.00257 0.00197 -0.03005 D3 -0.00040 -0.00003 -0.00069 0.00146 0.00077 0.00037 D4 3.12081 0.00002 0.00004 0.00062 0.00065 3.12146 D5 1.09892 -0.00016 -0.00390 0.00716 0.00325 1.10217 D6 -2.06464 0.00008 0.00321 -0.00958 -0.00637 -2.07101 D7 -2.05325 -0.00016 -0.00450 0.00899 0.00449 -2.04876 D8 1.06637 0.00007 0.00262 -0.00775 -0.00513 1.06124 D9 -1.94552 0.00091 0.00316 0.03815 0.04131 -1.90421 D10 1.26551 -0.00085 -0.01154 -0.00332 -0.01485 1.25066 D11 1.17738 0.00096 0.00384 0.03737 0.04120 1.21858 D12 -1.89477 -0.00080 -0.01086 -0.00410 -0.01496 -1.90973 D13 -0.01423 -0.00015 0.00635 -0.02474 -0.01839 -0.03263 D14 -3.13241 -0.00039 -0.00124 -0.00690 -0.00814 -3.14055 D15 3.11800 0.00004 0.01114 -0.03504 -0.02390 3.09410 D16 -0.00018 -0.00021 0.00355 -0.01720 -0.01365 -0.01383 D17 0.11015 -0.00005 0.00559 -0.02224 -0.01664 0.09351 D18 -3.01633 -0.00048 0.00059 -0.02696 -0.02638 -3.04271 D19 -3.04008 0.00012 0.01002 -0.03174 -0.02172 -3.06180 D20 0.11662 -0.00031 0.00501 -0.03646 -0.03145 0.08517 D21 3.13416 0.00081 0.01240 0.00008 0.01250 -3.13652 D22 0.05707 -0.00082 -0.00125 -0.03839 -0.03966 0.01741 D23 1.51537 -0.00003 0.00134 -0.00712 -0.00579 1.50958 D24 -2.70172 0.00000 0.00126 -0.00665 -0.00539 -2.70711 D25 -0.60846 -0.00008 0.00134 -0.00747 -0.00613 -0.61459 D26 -3.12752 0.00019 0.00400 -0.00387 0.00013 -3.12738 D27 0.02779 -0.00020 -0.00054 -0.00816 -0.00870 0.01909 D28 1.48462 -0.00005 0.00169 -0.00923 -0.00754 1.47708 D29 -2.73053 -0.00003 0.00167 -0.00904 -0.00737 -2.73790 D30 -0.63840 -0.00007 0.00169 -0.00932 -0.00763 -0.64603 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.114340 0.001800 NO RMS Displacement 0.031779 0.001200 NO Predicted change in Energy=-9.704618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452854 1.859787 0.010072 2 6 0 -2.347788 1.092743 -0.617543 3 6 0 0.796755 0.830719 -0.081054 4 6 0 -0.199510 1.387433 0.616936 5 1 0 -1.620350 2.939490 0.118658 6 1 0 -3.270681 1.497666 -1.044162 7 1 0 0.755204 0.650710 -1.160899 8 1 0 -0.120764 1.553471 1.702031 9 6 0 -2.201328 -0.367453 -0.836185 10 8 0 -1.989955 -0.952604 -1.871051 11 8 0 -2.362285 -1.022664 0.363245 12 6 0 -2.244834 -2.471593 0.344173 13 1 0 -1.185817 -2.722195 0.457955 14 1 0 -2.832655 -2.777863 1.215774 15 1 0 -2.648350 -2.885513 -0.586900 16 6 0 2.054709 0.432041 0.584185 17 8 0 2.343298 0.445744 1.759644 18 8 0 2.944876 0.009964 -0.379578 19 6 0 4.245502 -0.444039 0.081779 20 1 0 4.154219 -1.496814 0.364878 21 1 0 4.879196 -0.311760 -0.801380 22 1 0 4.592373 0.159467 0.928344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335351 0.000000 3 C 2.475484 3.200722 0.000000 4 C 1.470467 2.495171 1.337783 0.000000 5 H 1.098001 2.116986 3.213906 2.162395 0.000000 6 H 2.132378 1.094394 4.232780 3.493350 2.480846 7 H 2.776429 3.181067 1.095534 2.148240 3.538225 8 H 2.175090 3.248435 2.131573 1.100546 2.583966 9 C 2.497391 1.483721 3.315772 3.032897 3.490721 10 O 3.425879 2.425443 3.761660 3.856365 4.386793 11 O 3.043077 2.331759 3.689439 3.248156 4.038435 12 C 4.415847 3.693235 4.509695 4.376052 5.451666 13 H 4.611557 4.130450 4.104183 4.229316 5.688464 14 H 4.986518 4.310190 5.279796 4.964046 5.946551 15 H 4.929854 3.989712 5.092643 5.069922 5.956951 16 C 3.830282 4.611144 1.477815 2.448540 4.473262 17 O 4.412628 5.298670 2.434783 2.942521 4.962067 18 O 4.786826 5.407525 2.318875 3.574580 5.447169 19 C 6.146870 6.806043 3.680405 4.837232 6.771842 20 H 6.544610 7.067322 4.109603 5.228514 7.286087 21 H 6.743065 7.364490 4.300053 5.540047 7.325380 22 H 6.346580 7.171234 3.984492 4.956512 6.854345 6 7 8 9 10 6 H 0.000000 7 H 4.115667 0.000000 8 H 4.179314 3.127086 0.000000 9 C 2.159963 3.143752 3.802794 0.000000 10 O 2.885799 3.257427 4.747758 1.207489 0.000000 11 O 3.026226 3.852523 3.667865 1.376169 2.266191 12 C 4.328378 4.584130 4.749378 2.412994 2.698057 13 H 4.940672 4.214823 4.578579 2.872433 3.033539 14 H 4.855855 5.502401 5.133347 3.227876 3.683776 15 H 4.450691 4.941511 5.597542 2.569552 2.412191 16 C 5.669819 2.186743 2.690701 4.557466 4.929983 17 O 6.362753 3.330709 2.702217 5.296531 5.823607 18 O 6.425581 2.411573 4.014182 5.180189 5.244386 19 C 7.844168 3.863276 5.067499 6.512307 6.553862 20 H 8.129050 4.300367 5.419197 6.565896 6.560977 21 H 8.351854 4.250048 5.894553 7.080829 6.981412 22 H 8.216397 4.396603 4.975490 7.038862 7.238809 11 12 13 14 15 11 O 0.000000 12 C 1.453806 0.000000 13 H 2.069166 1.094196 0.000000 14 H 2.007181 1.094999 1.813688 0.000000 15 H 2.110644 1.095925 1.804826 1.815266 0.000000 16 C 4.655622 5.193724 4.523952 5.881217 5.873361 17 O 5.123344 5.618306 4.917812 6.121921 6.443608 18 O 5.457478 5.797848 5.022826 6.610370 6.301663 19 C 6.639041 6.804726 5.901756 7.538765 7.343917 20 H 6.533731 6.472906 5.479617 7.154126 7.007804 21 H 7.368906 7.531864 6.646842 8.344053 7.958276 22 H 7.077007 7.349227 6.474003 7.990091 7.999746 16 17 18 19 20 16 C 0.000000 17 O 1.210444 0.000000 18 O 1.378182 2.264524 0.000000 19 C 2.412364 2.687997 1.452789 0.000000 20 H 2.859461 2.999723 2.070533 1.093989 0.000000 21 H 3.232763 3.682857 2.005746 1.095005 1.813864 22 H 2.575360 2.414820 2.108851 1.095997 1.803535 21 22 21 H 0.000000 22 H 1.815562 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215247 2.055858 0.046175 2 6 0 -2.284019 1.375058 -0.375016 3 6 0 0.849048 0.728030 -0.275664 4 6 0 0.048837 1.461763 0.505976 5 1 0 -1.229540 3.153216 0.080900 6 1 0 -3.204653 1.870371 -0.698738 7 1 0 0.619401 0.480394 -1.317841 8 1 0 0.314034 1.690924 1.549219 9 6 0 -2.354257 -0.103191 -0.481203 10 8 0 -2.378980 -0.782331 -1.479295 11 8 0 -2.407651 -0.645293 0.782567 12 6 0 -2.474126 -2.094555 0.876236 13 1 0 -1.449322 -2.477594 0.858264 14 1 0 -2.953555 -2.256899 1.847222 15 1 0 -3.064476 -2.514017 0.053684 16 6 0 2.135749 0.210201 0.234425 17 8 0 2.601819 0.266714 1.350114 18 8 0 2.807524 -0.394653 -0.805890 19 6 0 4.097755 -0.987161 -0.497939 20 1 0 3.922164 -1.995559 -0.111785 21 1 0 4.598914 -1.003793 -1.471385 22 1 0 4.642907 -0.378556 0.232553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4584213 0.4550019 0.4128049 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 405.5695501495 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007231 -0.000590 0.002148 Ang= 0.87 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) = -0.224029867827 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9943 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 -0.000125979 -0.001894785 -0.000332221 2 6 0.000210674 -0.000048968 0.000322952 3 6 0.000142660 0.000689016 -0.000246128 4 6 -0.000288078 0.000761521 -0.000576972 5 1 0.000022879 0.000488886 0.000073100 6 1 -0.000411715 0.000260926 -0.000043123 7 1 -0.000091272 -0.000131412 0.000129600 8 1 -0.000150938 -0.000309400 0.000279357 9 6 0.002644755 0.000702093 0.000739585 10 8 -0.000813799 -0.000085111 -0.000224676 11 8 -0.000811599 0.000127428 -0.000175474 12 6 0.000013894 -0.000048980 0.000031524 13 1 0.000028565 -0.000047985 -0.000081021 14 1 0.000002993 0.000021912 0.000048007 15 1 0.000054982 -0.000003291 0.000016735 16 6 -0.000374221 -0.000885760 -0.000044363 17 8 0.000061869 0.000317350 0.000134541 18 8 -0.000061992 0.000168755 -0.000089772 19 6 -0.000024267 -0.000056689 0.000029953 20 1 0.000022261 -0.000041932 0.000068011 21 1 -0.000028425 -0.000004085 -0.000058219 22 1 -0.000023247 0.000020510 -0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644755 RMS 0.000503448 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 0.001418301 RMS 0.000350678 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.60D-05 DEPred=-9.70D-05 R= 3.71D-01 Trust test= 3.71D-01 RLast= 9.96D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00608 0.00982 0.00991 0.01009 0.01162 Eigenvalues --- 0.01336 0.01904 0.01983 0.02047 0.02074 Eigenvalues --- 0.02106 0.02491 0.02859 0.03049 0.04794 Eigenvalues --- 0.10260 0.10263 0.10909 0.10912 0.15884 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16061 0.19067 Eigenvalues --- 0.22001 0.22048 0.22222 0.24950 0.24999 Eigenvalues --- 0.25000 0.25000 0.25004 0.25060 0.33649 Eigenvalues --- 0.33980 0.34101 0.34125 0.34164 0.34214 Eigenvalues --- 0.34228 0.34251 0.34307 0.34330 0.34518 Eigenvalues --- 0.34923 0.37139 0.37781 0.37903 0.49442 Eigenvalues --- 0.49783 0.57739 0.60271 0.99763 1.01194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.50606105D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59518 0.34295 0.06188 Iteration 1 RMS(Cart)= 0.02025059 RMS(Int)= 0.00008233 Iteration 2 RMS(Cart)= 0.00015218 RMS(Int)= 0.00001708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52345 -0.00142 0.00017 -0.00180 -0.00162 2.52183 R2 2.77878 -0.00102 0.00026 -0.00221 -0.00195 2.77683 R3 2.07492 0.00048 -0.00023 0.00116 0.00092 2.07584 R4 2.06811 0.00046 -0.00018 0.00103 0.00085 2.06895 R5 2.80383 -0.00060 0.00034 -0.00156 -0.00122 2.80260 R6 2.52804 -0.00027 0.00007 -0.00043 -0.00035 2.52769 R7 2.07026 -0.00010 0.00010 -0.00032 -0.00022 2.07004 R8 2.79267 -0.00022 -0.00026 -0.00009 -0.00035 2.79231 R9 2.07973 0.00022 -0.00011 0.00052 0.00042 2.08015 R10 2.28182 0.00009 -0.00005 0.00013 0.00008 2.28190 R11 2.60058 -0.00008 0.00007 -0.00017 -0.00011 2.60048 R12 2.74730 0.00009 -0.00007 0.00022 0.00015 2.74745 R13 2.06773 0.00003 0.00009 -0.00005 0.00004 2.06777 R14 2.06925 0.00003 0.00006 -0.00002 0.00004 2.06929 R15 2.07100 -0.00003 0.00004 -0.00009 -0.00005 2.07095 R16 2.28741 0.00015 -0.00001 0.00011 0.00009 2.28750 R17 2.60439 -0.00007 0.00000 -0.00009 -0.00008 2.60430 R18 2.74537 -0.00001 -0.00007 0.00007 -0.00001 2.74537 R19 2.06734 0.00006 0.00008 0.00001 0.00009 2.06743 R20 2.06926 0.00003 0.00009 -0.00006 0.00004 2.06929 R21 2.07113 0.00000 0.00010 -0.00011 -0.00001 2.07113 A1 2.19036 -0.00083 -0.00458 0.00295 -0.00163 2.18873 A2 2.10492 0.00052 0.00204 -0.00074 0.00130 2.10622 A3 1.98787 0.00031 0.00253 -0.00220 0.00033 1.98820 A4 2.13631 0.00043 0.00178 -0.00090 0.00088 2.13718 A5 2.17537 -0.00111 -0.00413 0.00188 -0.00225 2.17312 A6 1.97135 0.00068 0.00235 -0.00098 0.00137 1.97272 A7 2.15845 -0.00002 -0.00042 0.00046 0.00003 2.15848 A8 2.10752 -0.00001 0.00090 -0.00108 -0.00020 2.10732 A9 2.01713 0.00004 -0.00046 0.00074 0.00026 2.01739 A10 2.15688 -0.00042 -0.00160 0.00075 -0.00087 2.15600 A11 2.00361 0.00020 0.00089 -0.00035 0.00052 2.00413 A12 2.12225 0.00023 0.00082 -0.00011 0.00068 2.12293 A13 2.24017 0.00004 0.00024 -0.00043 -0.00011 2.24005 A14 1.90560 -0.00013 -0.00086 0.00033 -0.00045 1.90515 A15 2.13734 0.00008 -0.00008 0.00008 0.00008 2.13742 A16 2.04163 0.00003 0.00048 -0.00048 0.00000 2.04163 A17 1.88083 0.00005 -0.00047 0.00087 0.00039 1.88122 A18 1.79769 -0.00004 0.00019 -0.00041 -0.00021 1.79747 A19 1.93673 0.00002 0.00022 -0.00027 -0.00005 1.93668 A20 1.95275 0.00002 -0.00006 0.00018 0.00012 1.95287 A21 1.93714 -0.00008 0.00003 -0.00040 -0.00037 1.93676 A22 1.95299 0.00004 0.00008 0.00007 0.00015 1.95314 A23 2.26144 -0.00004 0.00017 -0.00032 -0.00014 2.26130 A24 1.89403 -0.00012 -0.00044 0.00020 -0.00024 1.89379 A25 2.12770 0.00016 0.00024 0.00012 0.00037 2.12808 A26 2.03967 -0.00007 0.00023 -0.00044 -0.00022 2.03945 A27 1.88411 0.00008 -0.00021 0.00059 0.00038 1.88448 A28 1.79694 -0.00008 0.00008 -0.00041 -0.00032 1.79662 A29 1.93537 -0.00005 0.00011 -0.00036 -0.00025 1.93512 A30 1.95331 0.00002 -0.00002 0.00013 0.00012 1.95343 A31 1.93524 -0.00002 0.00003 -0.00009 -0.00006 1.93517 A32 1.95336 0.00004 0.00001 0.00013 0.00014 1.95350 D1 3.13204 -0.00007 -0.00110 -0.00042 -0.00152 3.13052 D2 -0.03005 -0.00008 -0.00091 -0.00047 -0.00138 -0.03144 D3 0.00037 -0.00008 -0.00044 -0.00128 -0.00173 -0.00136 D4 3.12146 -0.00009 -0.00026 -0.00133 -0.00159 3.11988 D5 1.10217 -0.00034 -0.00207 -0.00986 -0.01193 1.09025 D6 -2.07101 0.00019 0.00320 0.00048 0.00368 -2.06733 D7 -2.04876 -0.00034 -0.00268 -0.00905 -0.01173 -2.06049 D8 1.06124 0.00020 0.00258 0.00130 0.00388 1.06512 D9 -1.90421 -0.00050 -0.01611 0.00713 -0.00898 -1.91319 D10 1.25066 0.00055 0.00379 0.00980 0.01359 1.26425 D11 1.21858 -0.00051 -0.01594 0.00709 -0.00885 1.20973 D12 -1.90973 0.00054 0.00397 0.00975 0.01372 -1.89601 D13 -0.03263 0.00019 0.00867 -0.00568 0.00299 -0.02964 D14 -3.14055 -0.00038 0.00306 -0.01670 -0.01365 3.12899 D15 3.09410 0.00064 0.01182 0.00442 0.01624 3.11034 D16 -0.01383 0.00007 0.00621 -0.00660 -0.00039 -0.01422 D17 0.09351 -0.00044 0.00781 -0.02508 -0.01726 0.07624 D18 -3.04271 -0.00028 0.01079 -0.02664 -0.01585 -3.05856 D19 -3.06180 -0.00002 0.01072 -0.01576 -0.00504 -3.06684 D20 0.08517 0.00014 0.01370 -0.01732 -0.00362 0.08155 D21 -3.13652 -0.00043 -0.00267 -0.00638 -0.00906 3.13760 D22 0.01741 0.00055 0.01581 -0.00390 0.01192 0.02933 D23 1.50958 -0.00008 0.00260 -0.00608 -0.00348 1.50610 D24 -2.70711 -0.00005 0.00242 -0.00570 -0.00328 -2.71038 D25 -0.61459 -0.00002 0.00274 -0.00598 -0.00324 -0.61784 D26 -3.12738 -0.00005 0.00072 -0.00094 -0.00023 -3.12761 D27 0.01909 0.00009 0.00342 -0.00236 0.00106 0.02015 D28 1.47708 -0.00006 0.00338 -0.00711 -0.00373 1.47335 D29 -2.73790 -0.00004 0.00331 -0.00690 -0.00359 -2.74149 D30 -0.64603 -0.00006 0.00341 -0.00716 -0.00374 -0.64977 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.071169 0.001800 NO RMS Displacement 0.020301 0.001200 NO Predicted change in Energy=-4.252628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459056 1.867458 0.013710 2 6 0 -2.345734 1.091892 -0.613323 3 6 0 0.793090 0.848391 -0.081821 4 6 0 -0.201340 1.406199 0.617552 5 1 0 -1.636912 2.945805 0.124225 6 1 0 -3.274738 1.486252 -1.037718 7 1 0 0.747008 0.662043 -1.160287 8 1 0 -0.123626 1.567472 1.703664 9 6 0 -2.180009 -0.365350 -0.833519 10 8 0 -1.970710 -0.947265 -1.870679 11 8 0 -2.347693 -1.024745 0.362628 12 6 0 -2.224999 -2.473269 0.340061 13 1 0 -1.165643 -2.720844 0.457461 14 1 0 -2.815508 -2.783823 1.208347 15 1 0 -2.623024 -2.885972 -0.593880 16 6 0 2.048613 0.442038 0.582954 17 8 0 2.341643 0.464901 1.757222 18 8 0 2.930505 0.001046 -0.379883 19 6 0 4.227663 -0.462810 0.081427 20 1 0 4.125316 -1.510708 0.378670 21 1 0 4.858542 -0.349421 -0.806385 22 1 0 4.585574 0.147447 0.918497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334492 0.000000 3 C 2.473820 3.192806 0.000000 4 C 1.469433 2.492442 1.337596 0.000000 5 H 1.098489 2.117403 3.216599 2.162088 0.000000 6 H 2.132492 1.094842 4.227036 3.491719 2.482515 7 H 2.774529 3.170015 1.095417 2.147985 3.542402 8 H 2.174697 3.245361 2.131994 1.100767 2.585433 9 C 2.494594 1.483073 3.298111 3.026404 3.489409 10 O 3.425694 2.424820 3.750065 3.854965 4.387147 11 O 3.045695 2.330802 3.683842 3.252892 4.040707 12 C 4.419851 3.692410 4.507801 4.384344 5.455162 13 H 4.619038 4.132330 4.106933 4.241225 5.695967 14 H 4.990143 4.308171 5.280103 4.973851 5.949205 15 H 4.931438 3.987565 5.086994 5.074924 5.957995 16 C 3.828786 4.600399 1.477628 2.448079 4.479104 17 O 4.410477 5.290000 2.434575 2.941368 4.964923 18 O 4.786089 5.392879 2.318486 3.574602 5.457749 19 C 6.146015 6.790385 3.679971 4.837012 6.783342 20 H 6.536850 7.045003 4.108665 5.223539 7.288932 21 H 6.745306 7.349575 4.299726 5.541859 7.342715 22 H 6.349380 7.161109 3.984330 4.958787 6.868843 6 7 8 9 10 6 H 0.000000 7 H 4.107162 0.000000 8 H 4.177473 3.127301 0.000000 9 C 2.160684 3.119253 3.794971 0.000000 10 O 2.883802 3.237363 4.744633 1.207531 0.000000 11 O 3.020842 3.839492 3.669392 1.376114 2.266226 12 C 4.321809 4.573188 4.754237 2.413014 2.698281 13 H 4.937964 4.209426 4.585681 2.871222 3.035449 14 H 4.846569 5.493263 5.140557 3.228326 3.683345 15 H 4.442754 4.926088 5.599898 2.570452 2.411289 16 C 5.661715 2.186656 2.690950 4.532053 4.909728 17 O 6.355987 3.330703 2.701125 5.276986 5.809670 18 O 6.414329 2.411142 4.015292 5.143674 5.209959 19 C 7.831816 3.862914 5.068275 6.473397 6.516536 20 H 8.108558 4.301419 5.411498 6.522144 6.522160 21 H 8.341070 4.248884 5.898883 7.038620 6.937494 22 H 8.209974 4.395536 4.980915 7.007540 7.208519 11 12 13 14 15 11 O 0.000000 12 C 1.453886 0.000000 13 H 2.069537 1.094217 0.000000 14 H 2.007098 1.095019 1.813795 0.000000 15 H 2.110659 1.095898 1.804590 1.815354 0.000000 16 C 4.639774 5.178974 4.511209 5.870005 5.855320 17 O 5.114079 5.612077 4.913187 6.119777 6.434590 18 O 5.427978 5.763660 4.988813 6.579866 6.262775 19 C 6.605312 6.763555 5.858998 7.500886 7.297921 20 H 6.491245 6.422968 5.428157 7.105225 6.955379 21 H 7.331608 7.483423 6.596344 8.299186 7.902726 22 H 7.053596 7.320290 6.443302 7.965699 7.965726 16 17 18 19 20 16 C 0.000000 17 O 1.210493 0.000000 18 O 1.378138 2.264760 0.000000 19 C 2.412165 2.688124 1.452786 0.000000 20 H 2.857910 2.997487 2.070840 1.094037 0.000000 21 H 3.233013 3.683746 2.005507 1.095023 1.813991 22 H 2.575955 2.416498 2.108667 1.095993 1.803532 21 22 21 H 0.000000 22 H 1.815656 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224371 2.060678 0.036969 2 6 0 -2.285534 1.366178 -0.378329 3 6 0 0.844262 0.742258 -0.282894 4 6 0 0.045966 1.481466 0.495218 5 1 0 -1.249961 3.158445 0.067505 6 1 0 -3.213956 1.848673 -0.700679 7 1 0 0.609052 0.481480 -1.320492 8 1 0 0.310310 1.713787 1.538212 9 6 0 -2.335096 -0.112669 -0.478639 10 8 0 -2.361825 -0.795544 -1.474179 11 8 0 -2.394425 -0.649404 0.787095 12 6 0 -2.454453 -2.098625 0.886778 13 1 0 -1.427947 -2.477346 0.873876 14 1 0 -2.936565 -2.258822 1.856815 15 1 0 -3.039892 -2.524323 0.063956 16 6 0 2.128602 0.222265 0.230393 17 8 0 2.600806 0.295536 1.342575 18 8 0 2.789965 -0.406595 -0.802272 19 6 0 4.076541 -1.004665 -0.489826 20 1 0 3.894409 -2.003126 -0.081389 21 1 0 4.571135 -1.046191 -1.465905 22 1 0 4.631743 -0.385843 0.224325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4495348 0.4590214 0.4150289 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 405.8582801062 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003798 -0.000315 -0.000882 Ang= 0.45 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) = -0.224078269938 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9943 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 0.000148226 -0.000119271 -0.000058332 2 6 0.000049917 -0.000078870 -0.000066695 3 6 0.000081427 -0.000130261 -0.000119807 4 6 -0.000278497 -0.000237531 0.000059023 5 1 -0.000056109 0.000291487 0.000068004 6 1 -0.000246090 0.000067640 0.000000999 7 1 0.000089721 0.000232005 -0.000029608 8 1 0.000098729 0.000132826 0.000106570 9 6 0.000169298 0.000046396 0.000078636 10 8 0.000080722 -0.000068073 -0.000057396 11 8 -0.000212279 0.000001213 -0.000015816 12 6 0.000110672 -0.000009688 0.000053212 13 1 0.000005182 -0.000040715 -0.000054750 14 1 0.000007211 0.000031308 0.000034011 15 1 0.000011562 0.000015383 -0.000003983 16 6 -0.000045460 -0.000326851 -0.000057488 17 8 0.000044647 0.000188314 0.000057374 18 8 -0.000033325 0.000094219 -0.000016175 19 6 -0.000024237 -0.000084774 0.000021855 20 1 0.000028299 -0.000012631 0.000052478 21 1 -0.000015195 -0.000012627 -0.000045458 22 1 -0.000014420 0.000020502 -0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326851 RMS 0.000109062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516306 RMS 0.000123229 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.84D-05 DEPred=-4.25D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 5.0454D-01 1.4138D-01 Trust test= 1.14D+00 RLast= 4.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00431 0.00980 0.00988 0.01007 0.01155 Eigenvalues --- 0.01344 0.01964 0.01986 0.02046 0.02074 Eigenvalues --- 0.02106 0.02726 0.02940 0.02951 0.05233 Eigenvalues --- 0.10259 0.10262 0.10907 0.10913 0.15898 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16068 0.20070 Eigenvalues --- 0.21990 0.22045 0.22076 0.24947 0.24995 Eigenvalues --- 0.25000 0.25000 0.25009 0.25037 0.33526 Eigenvalues --- 0.33754 0.34102 0.34125 0.34164 0.34217 Eigenvalues --- 0.34228 0.34258 0.34308 0.34331 0.34355 Eigenvalues --- 0.34915 0.36956 0.37768 0.37905 0.49437 Eigenvalues --- 0.49791 0.57750 0.61199 0.99739 1.01170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.78144158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17491 -0.15969 -0.05432 0.03910 Iteration 1 RMS(Cart)= 0.02293116 RMS(Int)= 0.00024577 Iteration 2 RMS(Cart)= 0.00028371 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52183 0.00005 -0.00033 -0.00001 -0.00034 2.52149 R2 2.77683 -0.00001 -0.00040 -0.00016 -0.00056 2.77627 R3 2.07584 0.00030 0.00017 0.00128 0.00146 2.07730 R4 2.06895 0.00023 0.00016 0.00100 0.00116 2.07011 R5 2.80260 0.00004 -0.00024 -0.00005 -0.00029 2.80231 R6 2.52769 0.00017 -0.00007 0.00035 0.00027 2.52796 R7 2.07004 -0.00001 -0.00004 -0.00010 -0.00015 2.06989 R8 2.79231 -0.00001 -0.00008 0.00010 0.00001 2.79233 R9 2.08015 0.00013 0.00008 0.00057 0.00065 2.08079 R10 2.28190 0.00010 0.00002 0.00014 0.00016 2.28206 R11 2.60048 0.00002 -0.00002 0.00001 -0.00001 2.60047 R12 2.74745 0.00001 0.00003 0.00010 0.00012 2.74757 R13 2.06777 0.00001 0.00001 -0.00002 0.00000 2.06777 R14 2.06929 0.00001 0.00001 0.00003 0.00004 2.06932 R15 2.07095 -0.00001 -0.00001 -0.00006 -0.00007 2.07088 R16 2.28750 0.00007 0.00002 0.00010 0.00012 2.28762 R17 2.60430 -0.00004 -0.00002 -0.00011 -0.00013 2.60417 R18 2.74537 0.00001 0.00000 0.00008 0.00008 2.74545 R19 2.06743 0.00002 0.00002 0.00004 0.00007 2.06750 R20 2.06929 0.00003 0.00001 0.00005 0.00006 2.06935 R21 2.07113 0.00000 0.00000 -0.00005 -0.00005 2.07108 A1 2.18873 -0.00052 -0.00055 -0.00037 -0.00092 2.18781 A2 2.10622 0.00027 0.00037 0.00040 0.00077 2.10699 A3 1.98820 0.00025 0.00018 -0.00004 0.00014 1.98834 A4 2.13718 0.00025 0.00028 0.00040 0.00068 2.13786 A5 2.17312 -0.00051 -0.00061 -0.00081 -0.00142 2.17170 A6 1.97272 0.00026 0.00034 0.00042 0.00075 1.97347 A7 2.15848 -0.00002 -0.00001 0.00011 0.00009 2.15857 A8 2.10732 0.00002 0.00000 -0.00039 -0.00039 2.10693 A9 2.01739 0.00000 0.00003 0.00027 0.00030 2.01769 A10 2.15600 -0.00014 -0.00026 0.00009 -0.00017 2.15584 A11 2.00413 0.00011 0.00014 0.00022 0.00036 2.00449 A12 2.12293 0.00003 0.00018 -0.00033 -0.00016 2.12277 A13 2.24005 0.00007 0.00004 0.00010 0.00011 2.24017 A14 1.90515 -0.00007 -0.00009 0.00006 -0.00005 1.90509 A15 2.13742 0.00000 0.00007 -0.00013 -0.00007 2.13735 A16 2.04163 0.00003 0.00002 -0.00014 -0.00012 2.04151 A17 1.88122 0.00007 0.00008 0.00073 0.00080 1.88202 A18 1.79747 -0.00005 -0.00005 -0.00040 -0.00045 1.79702 A19 1.93668 -0.00003 -0.00001 -0.00036 -0.00037 1.93632 A20 1.95287 0.00001 0.00002 0.00023 0.00025 1.95311 A21 1.93676 -0.00004 -0.00007 -0.00043 -0.00050 1.93626 A22 1.95314 0.00004 0.00003 0.00027 0.00030 1.95343 A23 2.26130 -0.00004 -0.00002 -0.00029 -0.00032 2.26098 A24 1.89379 -0.00002 -0.00007 0.00012 0.00005 1.89384 A25 2.12808 0.00006 0.00009 0.00014 0.00023 2.12831 A26 2.03945 -0.00001 -0.00003 -0.00021 -0.00024 2.03922 A27 1.88448 0.00008 0.00007 0.00074 0.00081 1.88529 A28 1.79662 -0.00005 -0.00006 -0.00042 -0.00048 1.79613 A29 1.93512 -0.00005 -0.00005 -0.00044 -0.00049 1.93463 A30 1.95343 0.00001 0.00002 0.00011 0.00013 1.95356 A31 1.93517 -0.00002 -0.00001 -0.00016 -0.00017 1.93501 A32 1.95350 0.00003 0.00003 0.00017 0.00019 1.95369 D1 3.13052 -0.00006 -0.00040 -0.00232 -0.00271 3.12780 D2 -0.03144 -0.00005 -0.00028 -0.00162 -0.00190 -0.03334 D3 -0.00136 -0.00004 -0.00037 -0.00153 -0.00190 -0.00326 D4 3.11988 -0.00002 -0.00026 -0.00083 -0.00109 3.11879 D5 1.09025 -0.00006 -0.00251 -0.00565 -0.00816 1.08209 D6 -2.06733 -0.00004 0.00094 -0.00697 -0.00603 -2.07335 D7 -2.06049 -0.00008 -0.00253 -0.00639 -0.00892 -2.06941 D8 1.06512 -0.00006 0.00092 -0.00771 -0.00679 1.05833 D9 -1.91319 0.00007 -0.00056 0.00789 0.00734 -1.90585 D10 1.26425 -0.00002 0.00075 0.00697 0.00772 1.27196 D11 1.20973 0.00009 -0.00045 0.00853 0.00808 1.21781 D12 -1.89601 -0.00001 0.00085 0.00761 0.00846 -1.88755 D13 -0.02964 0.00010 0.00101 -0.00014 0.00088 -0.02876 D14 3.12899 0.00008 -0.00266 0.00126 -0.00140 3.12759 D15 3.11034 0.00011 0.00383 -0.00133 0.00250 3.11284 D16 -0.01422 0.00008 0.00016 0.00007 0.00023 -0.01399 D17 0.07624 -0.00015 -0.00259 -0.02416 -0.02675 0.04949 D18 -3.05856 -0.00012 -0.00310 -0.01917 -0.02228 -3.08083 D19 -3.06684 -0.00015 0.00001 -0.02526 -0.02525 -3.09208 D20 0.08155 -0.00012 -0.00050 -0.02027 -0.02078 0.06077 D21 3.13760 0.00013 0.00011 0.00158 0.00170 3.13930 D22 0.02933 0.00004 0.00133 0.00072 0.00205 0.03138 D23 1.50610 -0.00006 -0.00053 -0.00766 -0.00820 1.49791 D24 -2.71038 -0.00004 -0.00050 -0.00728 -0.00779 -2.71817 D25 -0.61784 -0.00004 -0.00050 -0.00738 -0.00787 -0.62571 D26 -3.12761 0.00001 0.00045 -0.00226 -0.00182 -3.12943 D27 0.02015 0.00003 -0.00001 0.00226 0.00225 0.02240 D28 1.47335 -0.00006 -0.00056 -0.00859 -0.00915 1.46420 D29 -2.74149 -0.00004 -0.00054 -0.00835 -0.00888 -2.75038 D30 -0.64977 -0.00006 -0.00056 -0.00861 -0.00917 -0.65894 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.098690 0.001800 NO RMS Displacement 0.022974 0.001200 NO Predicted change in Energy=-1.077890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465414 1.872212 0.019430 2 6 0 -2.347862 1.093012 -0.608687 3 6 0 0.787953 0.856852 -0.080192 4 6 0 -0.205012 1.415800 0.620625 5 1 0 -1.649337 2.949917 0.133865 6 1 0 -3.281408 1.481966 -1.029668 7 1 0 0.738665 0.666739 -1.157780 8 1 0 -0.124262 1.579674 1.706472 9 6 0 -2.170759 -0.362015 -0.833575 10 8 0 -1.951647 -0.938558 -1.871804 11 8 0 -2.340941 -1.027212 0.358995 12 6 0 -2.205900 -2.474623 0.331809 13 1 0 -1.144490 -2.714347 0.446902 14 1 0 -2.792956 -2.792427 1.199839 15 1 0 -2.601518 -2.887446 -0.603059 16 6 0 2.045199 0.452730 0.582699 17 8 0 2.349566 0.501738 1.753341 18 8 0 2.914728 -0.017027 -0.377677 19 6 0 4.212142 -0.481110 0.082817 20 1 0 4.102752 -1.518242 0.413549 21 1 0 4.833375 -0.401645 -0.815460 22 1 0 4.586088 0.150752 0.896487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334315 0.000000 3 C 2.473569 3.188796 0.000000 4 C 1.469136 2.491427 1.337739 0.000000 5 H 1.099259 2.118352 3.219801 2.162527 0.000000 6 H 2.133244 1.095453 4.225160 3.491713 2.484420 7 H 2.774338 3.163837 1.095339 2.148102 3.547365 8 H 2.174943 3.246721 2.132317 1.101108 2.583894 9 C 2.493371 1.482918 3.287431 3.023159 3.489515 10 O 3.422516 2.424816 3.733468 3.847849 4.385697 11 O 3.047706 2.330624 3.678663 3.255604 4.043087 12 C 4.420506 3.692250 4.497959 4.384332 5.456608 13 H 4.617602 4.130177 4.094586 4.239212 5.695327 14 H 4.991451 4.308772 5.270543 4.974145 5.951359 15 H 4.932805 3.988536 5.077565 5.075290 5.960244 16 C 3.828395 4.596558 1.477635 2.447936 4.481851 17 O 4.408937 5.290994 2.434458 2.940140 4.960595 18 O 4.786707 5.383346 2.318477 3.575245 5.467643 19 C 6.146282 6.781570 3.679916 4.837226 6.792016 20 H 6.531078 7.033779 4.107645 5.216158 7.288977 21 H 6.748497 7.338046 4.299985 5.545339 7.359329 22 H 6.352427 7.157728 3.984760 4.962971 6.877313 6 7 8 9 10 6 H 0.000000 7 H 4.103900 0.000000 8 H 4.178945 3.127624 0.000000 9 C 2.161542 3.102932 3.796069 0.000000 10 O 2.887282 3.213189 4.741823 1.207614 0.000000 11 O 3.018086 3.828060 3.677664 1.376108 2.266247 12 C 4.320294 4.556039 4.760277 2.412979 2.698158 13 H 4.935152 4.189632 4.589771 2.868155 3.030071 14 H 4.845589 5.476909 5.147219 3.229366 3.685054 15 H 4.442523 4.908845 5.605880 2.572254 2.414583 16 C 5.659664 2.186801 2.690619 4.521497 4.892345 17 O 6.357190 3.331194 2.698883 5.279351 5.806597 18 O 6.408134 2.410674 4.016042 5.117523 5.173321 19 C 7.825892 3.862859 5.068283 6.449448 6.482445 20 H 8.099997 4.308166 5.397813 6.499932 6.497278 21 H 8.333281 4.245618 5.904569 7.004269 6.887718 22 H 8.208514 4.391916 4.988516 6.993642 7.182758 11 12 13 14 15 11 O 0.000000 12 C 1.453951 0.000000 13 H 2.070180 1.094215 0.000000 14 H 2.006818 1.095038 1.813960 0.000000 15 H 2.110430 1.095863 1.804248 1.815522 0.000000 16 C 4.634490 5.167609 4.496992 5.858297 5.844208 17 O 5.126670 5.624211 4.925283 6.132162 6.446117 18 O 5.402335 5.723984 4.942947 6.539806 6.222465 19 C 6.581595 6.725129 5.814930 7.460651 7.258570 20 H 6.462605 6.381257 5.381945 7.056386 6.917763 21 H 7.296676 7.427305 6.532765 8.242462 7.842317 22 H 7.047001 7.303599 6.422651 7.950133 7.946128 16 17 18 19 20 16 C 0.000000 17 O 1.210556 0.000000 18 O 1.378069 2.264898 0.000000 19 C 2.411966 2.688090 1.452828 0.000000 20 H 2.854271 2.991492 2.071494 1.094072 0.000000 21 H 3.233996 3.685668 2.005191 1.095055 1.814129 22 H 2.577939 2.420624 2.108337 1.095967 1.803437 21 22 21 H 0.000000 22 H 1.815780 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232764 2.062826 0.022314 2 6 0 -2.290193 1.358257 -0.384900 3 6 0 0.837931 0.746421 -0.290480 4 6 0 0.041727 1.494416 0.481601 5 1 0 -1.264998 3.161370 0.045418 6 1 0 -3.224222 1.831636 -0.706643 7 1 0 0.598032 0.470589 -1.323017 8 1 0 0.310589 1.740812 1.520562 9 6 0 -2.327495 -0.121446 -0.475096 10 8 0 -2.344799 -0.811558 -1.465942 11 8 0 -2.388038 -0.649771 0.794108 12 6 0 -2.434717 -2.098839 0.903630 13 1 0 -1.405190 -2.469237 0.890021 14 1 0 -2.912739 -2.256385 1.876144 15 1 0 -3.018675 -2.534904 0.085244 16 6 0 2.125296 0.235472 0.224329 17 8 0 2.612762 0.345653 1.326909 18 8 0 2.770657 -0.430623 -0.794936 19 6 0 4.058484 -1.024016 -0.478560 20 1 0 3.877754 -2.003531 -0.025922 21 1 0 4.536492 -1.108973 -1.460109 22 1 0 4.628686 -0.379531 0.200154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435298 0.4620827 0.4163824 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 406.0579688975 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005974 -0.000617 -0.000844 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) = -0.224096548938 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9943 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 0.000109295 0.000509604 0.000099507 2 6 -0.000359881 0.000024944 -0.000221519 3 6 -0.000043809 -0.000279317 0.000087744 4 6 -0.000037848 -0.000375914 0.000164260 5 1 -0.000043836 -0.000105352 0.000012717 6 1 0.000069943 -0.000045504 0.000080771 7 1 0.000095723 0.000236764 -0.000079977 8 1 0.000118828 0.000173419 -0.000076657 9 6 0.000027415 -0.000159710 -0.000135499 10 8 0.000091946 -0.000008816 0.000070557 11 8 -0.000141677 -0.000063158 0.000013215 12 6 0.000087653 0.000024716 0.000036390 13 1 -0.000000727 -0.000014927 -0.000034437 14 1 0.000015936 0.000021609 0.000019418 15 1 -0.000014577 0.000015287 -0.000005261 16 6 0.000101663 0.000170312 -0.000082216 17 8 -0.000012388 -0.000023911 0.000008222 18 8 -0.000022736 -0.000024441 0.000030776 19 6 -0.000044929 -0.000094069 0.000021529 20 1 0.000028512 0.000012941 0.000032817 21 1 -0.000014317 -0.000018697 -0.000029849 22 1 -0.000010189 0.000024222 -0.000012507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509604 RMS 0.000124686 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 0.000351185 RMS 0.000091235 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.83D-05 DEPred=-1.08D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 5.0454D-01 1.7100D-01 Trust test= 1.70D+00 RLast= 5.70D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00100 0.00974 0.00988 0.01010 0.01141 Eigenvalues --- 0.01758 0.01959 0.01999 0.02069 0.02074 Eigenvalues --- 0.02147 0.02596 0.02938 0.03431 0.05382 Eigenvalues --- 0.10259 0.10265 0.10905 0.10913 0.15870 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16050 0.16102 0.18442 Eigenvalues --- 0.21945 0.22054 0.22154 0.24946 0.24979 Eigenvalues --- 0.25000 0.25002 0.25015 0.25071 0.33667 Eigenvalues --- 0.34101 0.34125 0.34132 0.34166 0.34216 Eigenvalues --- 0.34228 0.34307 0.34329 0.34338 0.34914 Eigenvalues --- 0.35561 0.37735 0.37906 0.40573 0.49430 Eigenvalues --- 0.49808 0.57969 0.66572 0.99784 1.01425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.81696093D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46990 -0.90653 -0.32803 -0.21692 -0.01841 Iteration 1 RMS(Cart)= 0.09243405 RMS(Int)= 0.00454122 Iteration 2 RMS(Cart)= 0.00639726 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00003332 RMS(Int)= 0.00001599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52149 0.00035 -0.00152 0.00057 -0.00095 2.52054 R2 2.77627 0.00022 -0.00209 0.00037 -0.00172 2.77454 R3 2.07730 -0.00009 0.00280 0.00095 0.00375 2.08105 R4 2.07011 -0.00011 0.00228 0.00061 0.00290 2.07300 R5 2.80231 0.00019 -0.00132 0.00053 -0.00079 2.80152 R6 2.52796 0.00007 0.00015 0.00038 0.00053 2.52849 R7 2.06989 0.00003 -0.00040 -0.00001 -0.00041 2.06948 R8 2.79233 0.00000 -0.00004 0.00008 0.00004 2.79236 R9 2.08079 -0.00004 0.00125 0.00043 0.00168 2.08247 R10 2.28206 -0.00004 0.00031 0.00008 0.00038 2.28244 R11 2.60047 0.00004 -0.00011 0.00008 -0.00003 2.60043 R12 2.74757 -0.00004 0.00030 -0.00003 0.00027 2.74784 R13 2.06777 0.00000 -0.00003 -0.00006 -0.00009 2.06768 R14 2.06932 0.00000 0.00005 0.00002 0.00006 2.06938 R15 2.07088 0.00000 -0.00015 -0.00009 -0.00024 2.07064 R16 2.28762 0.00000 0.00023 0.00014 0.00037 2.28799 R17 2.60417 -0.00004 -0.00024 -0.00028 -0.00052 2.60365 R18 2.74545 -0.00001 0.00015 0.00006 0.00022 2.74566 R19 2.06750 -0.00001 0.00010 -0.00001 0.00009 2.06759 R20 2.06935 0.00002 0.00006 0.00009 0.00015 2.06951 R21 2.07108 0.00000 -0.00013 -0.00010 -0.00023 2.07085 A1 2.18781 -0.00029 0.00020 -0.00081 -0.00061 2.18720 A2 2.10699 0.00010 0.00077 0.00031 0.00108 2.10807 A3 1.98834 0.00019 -0.00098 0.00050 -0.00048 1.98786 A4 2.13786 0.00013 0.00054 0.00068 0.00122 2.13909 A5 2.17170 -0.00026 -0.00111 -0.00166 -0.00277 2.16893 A6 1.97347 0.00013 0.00059 0.00097 0.00156 1.97504 A7 2.15857 -0.00002 0.00038 0.00010 0.00046 2.15903 A8 2.10693 0.00004 -0.00118 -0.00059 -0.00178 2.10514 A9 2.01769 -0.00001 0.00084 0.00049 0.00131 2.01900 A10 2.15584 -0.00003 0.00012 0.00045 0.00055 2.15639 A11 2.00449 0.00005 0.00034 0.00046 0.00077 2.00526 A12 2.12277 -0.00003 -0.00029 -0.00097 -0.00128 2.12149 A13 2.24017 0.00007 0.00000 0.00031 0.00024 2.24041 A14 1.90509 -0.00004 0.00015 0.00000 0.00008 1.90517 A15 2.13735 -0.00003 0.00001 -0.00046 -0.00052 2.13683 A16 2.04151 -0.00001 -0.00043 -0.00048 -0.00091 2.04060 A17 1.88202 0.00003 0.00167 0.00134 0.00302 1.88504 A18 1.79702 -0.00003 -0.00090 -0.00079 -0.00168 1.79534 A19 1.93632 -0.00003 -0.00069 -0.00084 -0.00153 1.93478 A20 1.95311 0.00001 0.00046 0.00046 0.00092 1.95403 A21 1.93626 -0.00001 -0.00096 -0.00069 -0.00165 1.93462 A22 1.95343 0.00002 0.00048 0.00054 0.00102 1.95445 A23 2.26098 -0.00001 -0.00064 -0.00042 -0.00110 2.25988 A24 1.89384 0.00002 0.00017 0.00049 0.00062 1.89446 A25 2.12831 0.00000 0.00043 0.00014 0.00052 2.12883 A26 2.03922 -0.00001 -0.00060 -0.00046 -0.00106 2.03815 A27 1.88529 0.00007 0.00152 0.00178 0.00330 1.88859 A28 1.79613 -0.00003 -0.00094 -0.00095 -0.00190 1.79423 A29 1.93463 -0.00004 -0.00093 -0.00110 -0.00203 1.93260 A30 1.95356 0.00000 0.00027 0.00017 0.00044 1.95400 A31 1.93501 -0.00001 -0.00029 -0.00025 -0.00054 1.93447 A32 1.95369 0.00002 0.00036 0.00035 0.00070 1.95440 D1 3.12780 -0.00001 -0.00428 -0.00213 -0.00641 3.12139 D2 -0.03334 -0.00001 -0.00308 -0.00252 -0.00560 -0.03894 D3 -0.00326 -0.00001 -0.00355 -0.00210 -0.00565 -0.00891 D4 3.11879 -0.00001 -0.00235 -0.00249 -0.00484 3.11395 D5 1.08209 -0.00003 -0.01773 -0.01534 -0.03307 1.04901 D6 -2.07335 -0.00009 -0.00847 -0.01983 -0.02830 -2.10166 D7 -2.06941 -0.00003 -0.01841 -0.01537 -0.03378 -2.10319 D8 1.05833 -0.00009 -0.00915 -0.01986 -0.02901 1.02933 D9 -1.90585 0.00009 0.01527 0.01622 0.03148 -1.87437 D10 1.27196 -0.00002 0.01616 0.02117 0.03733 1.30930 D11 1.21781 0.00009 0.01637 0.01586 0.03223 1.25005 D12 -1.88755 -0.00002 0.01726 0.02081 0.03808 -1.84947 D13 -0.02876 0.00008 -0.00172 0.00120 -0.00052 -0.02928 D14 3.12759 0.00014 -0.01159 0.00598 -0.00561 3.12197 D15 3.11284 0.00002 0.00657 -0.00255 0.00402 3.11686 D16 -0.01399 0.00008 -0.00330 0.00222 -0.00108 -0.01507 D17 0.04949 0.00002 -0.05328 -0.03623 -0.08952 -0.04003 D18 -3.08083 -0.00017 -0.04791 -0.05817 -0.10608 3.09627 D19 -3.09208 -0.00003 -0.04564 -0.03970 -0.08533 3.10577 D20 0.06077 -0.00023 -0.04027 -0.06163 -0.10189 -0.04112 D21 3.13930 0.00010 -0.00038 -0.00029 -0.00066 3.13864 D22 0.03138 0.00000 0.00046 0.00430 0.00475 0.03613 D23 1.49791 -0.00005 -0.01544 -0.01917 -0.03461 1.46330 D24 -2.71817 -0.00004 -0.01463 -0.01845 -0.03308 -2.75125 D25 -0.62571 -0.00004 -0.01492 -0.01867 -0.03359 -0.65930 D26 -3.12943 0.00011 -0.00300 0.01072 0.00773 -3.12169 D27 0.02240 -0.00007 0.00189 -0.00920 -0.00732 0.01508 D28 1.46420 -0.00005 -0.01742 -0.02100 -0.03842 1.42578 D29 -2.75038 -0.00004 -0.01691 -0.02050 -0.03741 -2.78779 D30 -0.65894 -0.00006 -0.01748 -0.02116 -0.03864 -0.69758 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.426641 0.001800 NO RMS Displacement 0.095362 0.001200 NO Predicted change in Energy=-3.675404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488913 1.886861 0.046908 2 6 0 -2.354955 1.091842 -0.583147 3 6 0 0.775168 0.898817 -0.076592 4 6 0 -0.212898 1.456964 0.632278 5 1 0 -1.700303 2.959792 0.176779 6 1 0 -3.306220 1.458535 -0.988126 7 1 0 0.709933 0.689188 -1.149483 8 1 0 -0.115850 1.635589 1.715361 9 6 0 -2.134281 -0.353137 -0.830410 10 8 0 -1.879054 -0.904686 -1.874189 11 8 0 -2.317467 -1.045509 0.344616 12 6 0 -2.144534 -2.488336 0.292333 13 1 0 -1.076832 -2.704891 0.393909 14 1 0 -2.716789 -2.834086 1.159606 15 1 0 -2.537176 -2.894509 -0.646548 16 6 0 2.046161 0.518427 0.574058 17 8 0 2.396302 0.664532 1.723829 18 8 0 2.856559 -0.081788 -0.364726 19 6 0 4.152281 -0.552569 0.094088 20 1 0 4.013016 -1.528550 0.568602 21 1 0 4.726365 -0.627414 -0.835507 22 1 0 4.598448 0.161667 0.795286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333812 0.000000 3 C 2.473367 3.176717 0.000000 4 C 1.468225 2.489776 1.338021 0.000000 5 H 1.101242 2.120211 3.231064 2.162948 0.000000 6 H 2.134799 1.096986 4.219232 3.492042 2.487920 7 H 2.775013 3.142676 1.095124 2.148435 3.567051 8 H 2.175356 3.254596 2.132567 1.101995 2.575119 9 C 2.490739 1.482498 3.255845 3.017886 3.489737 10 O 3.411093 2.424747 3.678162 3.825682 4.378654 11 O 3.061687 2.330326 3.677257 3.282427 4.056044 12 C 4.430849 3.691669 4.487045 4.405925 5.467430 13 H 4.623247 4.123520 4.078970 4.257257 5.703025 14 H 5.003310 4.310570 5.258946 4.996064 5.963909 15 H 4.943808 3.991017 5.068116 5.096369 5.970851 16 C 3.827172 4.586693 1.477654 2.446955 4.489330 17 O 4.404662 5.298979 2.434025 2.937236 4.944062 18 O 4.788334 5.346494 2.318792 3.575380 5.505400 19 C 6.146227 6.745877 3.679748 4.835562 6.826145 20 H 6.496800 6.981693 4.097810 5.174524 7.276039 21 H 6.762390 7.291408 4.303172 5.558359 7.429323 22 H 6.371210 7.149484 3.990116 4.985320 6.919994 6 7 8 9 10 6 H 0.000000 7 H 4.092362 0.000000 8 H 4.185529 3.128087 0.000000 9 C 2.163440 3.045949 3.809206 0.000000 10 O 2.899436 3.125458 4.737801 1.207816 0.000000 11 O 3.004009 3.795611 3.730194 1.376090 2.266083 12 C 4.308931 4.508157 4.811167 2.412412 2.696710 13 H 4.920804 4.134533 4.637833 2.854453 3.004757 14 H 4.835988 5.430265 5.201129 3.233355 3.691652 15 H 4.433632 4.862052 5.653603 2.579671 2.428913 16 C 5.654397 2.187523 2.687920 4.495358 4.840090 17 O 6.364268 3.331722 2.693312 5.299619 5.804037 18 O 6.382873 2.412105 4.013896 5.019857 5.038022 19 C 7.800319 3.864995 5.062954 6.357305 6.354141 20 H 8.057127 4.333651 5.326759 6.413118 6.408815 21 H 8.300416 4.238366 5.922428 6.866128 6.692332 22 H 8.206473 4.379606 5.024299 6.945325 7.086694 11 12 13 14 15 11 O 0.000000 12 C 1.454095 0.000000 13 H 2.072476 1.094167 0.000000 14 H 2.005660 1.095071 1.814509 0.000000 15 H 2.109379 1.095738 1.803084 1.816068 0.000000 16 C 4.641098 5.165454 4.491695 5.853879 5.843371 17 O 5.200585 5.710424 5.018402 6.221123 6.528757 18 O 5.310600 5.588750 4.788294 6.400073 6.089597 19 C 6.493335 6.590628 5.662686 7.316063 7.126154 20 H 6.352835 6.238023 5.226935 6.880696 6.800548 21 H 7.154235 7.207240 6.285259 8.015636 7.611469 22 H 7.034931 7.262457 6.370797 7.913277 7.895329 16 17 18 19 20 16 C 0.000000 17 O 1.210752 0.000000 18 O 1.377795 2.265147 0.000000 19 C 2.411047 2.687164 1.452942 0.000000 20 H 2.838779 2.959379 2.074033 1.094120 0.000000 21 H 3.237796 3.694391 2.003876 1.095136 1.814507 22 H 2.586578 2.442235 2.106911 1.095844 1.803039 21 22 21 H 0.000000 22 H 1.816177 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256045 2.071534 -0.020085 2 6 0 -2.301785 1.334210 -0.396698 3 6 0 0.822624 0.765198 -0.320361 4 6 0 0.036336 1.542455 0.433246 5 1 0 -1.312773 3.171314 -0.019600 6 1 0 -3.254616 1.777963 -0.710663 7 1 0 0.560541 0.433456 -1.330587 8 1 0 0.327485 1.840533 1.453429 9 6 0 -2.299753 -0.146976 -0.459024 10 8 0 -2.284481 -0.856157 -1.436597 11 8 0 -2.373338 -0.652836 0.818597 12 6 0 -2.386389 -2.100587 0.953643 13 1 0 -1.350291 -2.451633 0.932012 14 1 0 -2.848869 -2.249776 1.934988 15 1 0 -2.971288 -2.562060 0.150164 16 6 0 2.126577 0.293663 0.190349 17 8 0 2.672462 0.532366 1.244365 18 8 0 2.696707 -0.528701 -0.756745 19 6 0 3.983067 -1.116655 -0.424136 20 1 0 3.805408 -1.995449 0.202967 21 1 0 4.386567 -1.388548 -1.405250 22 1 0 4.619246 -0.390225 0.093986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4199618 0.4729565 0.4195308 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 406.5950686188 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.020953 -0.002353 -0.001330 Ang= 2.42 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) = -0.224116366111 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9943 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 -0.000000834 0.002102683 0.000486598 2 6 -0.001232455 0.000226452 -0.000640458 3 6 0.000049043 0.000182691 0.000375735 4 6 0.000461451 -0.000681285 0.000545009 5 1 -0.000011624 -0.001074241 -0.000084843 6 1 0.000830574 -0.000319416 0.000271463 7 1 0.000113297 0.000207332 -0.000231577 8 1 0.000153507 0.000352593 -0.000544046 9 6 -0.000733072 -0.000745135 -0.000713472 10 8 0.000286089 0.000164536 0.000382802 11 8 0.000110697 -0.000147610 0.000110399 12 6 0.000062734 0.000098535 -0.000000855 13 1 0.000010422 0.000028308 0.000031903 14 1 0.000037688 -0.000008125 -0.000015118 15 1 -0.000087911 0.000014890 -0.000001879 16 6 -0.000507217 -0.001117952 0.000414149 17 8 0.000206631 0.000349311 -0.000338790 18 8 0.000261966 0.000329538 -0.000006922 19 6 -0.000034698 0.000016502 -0.000008938 20 1 -0.000002305 0.000062893 -0.000009595 21 1 0.000017604 -0.000037058 0.000010093 22 1 0.000008411 -0.000005441 -0.000031657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102683 RMS 0.000467784 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 0.001145940 RMS 0.000273308 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.98D-05 DEPred=-3.68D-05 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9636D-01 Trust test= 5.39D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00973 0.00988 0.01023 0.01153 Eigenvalues --- 0.01821 0.01977 0.02051 0.02073 0.02110 Eigenvalues --- 0.02451 0.02937 0.03167 0.03529 0.05195 Eigenvalues --- 0.10263 0.10267 0.10906 0.10915 0.15884 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16047 0.16106 0.18227 Eigenvalues --- 0.21970 0.22055 0.22173 0.24947 0.24977 Eigenvalues --- 0.25000 0.25002 0.25029 0.25067 0.33671 Eigenvalues --- 0.34101 0.34125 0.34146 0.34173 0.34216 Eigenvalues --- 0.34228 0.34307 0.34328 0.34343 0.34915 Eigenvalues --- 0.36041 0.37739 0.37906 0.41755 0.49431 Eigenvalues --- 0.49813 0.58041 0.66657 0.99841 1.01608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.22607828D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58229 1.87532 -1.73802 0.28810 -0.00770 Iteration 1 RMS(Cart)= 0.01178031 RMS(Int)= 0.00011894 Iteration 2 RMS(Cart)= 0.00012332 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52054 0.00115 0.00036 0.00053 0.00089 2.52143 R2 2.77454 0.00080 0.00044 0.00050 0.00095 2.77549 R3 2.08105 -0.00105 0.00030 -0.00205 -0.00175 2.07929 R4 2.07300 -0.00093 0.00024 -0.00178 -0.00154 2.07146 R5 2.80152 0.00057 0.00024 0.00056 0.00080 2.80232 R6 2.52849 0.00000 0.00027 -0.00041 -0.00014 2.52835 R7 2.06948 0.00018 0.00002 0.00026 0.00027 2.06976 R8 2.79236 0.00007 0.00011 -0.00005 0.00006 2.79242 R9 2.08247 -0.00046 0.00013 -0.00090 -0.00077 2.08170 R10 2.28244 -0.00035 0.00005 -0.00026 -0.00021 2.28223 R11 2.60043 0.00010 0.00003 0.00007 0.00009 2.60053 R12 2.74784 -0.00013 0.00002 -0.00023 -0.00021 2.74763 R13 2.06768 0.00001 0.00002 -0.00003 -0.00001 2.06766 R14 2.06938 -0.00003 0.00002 -0.00007 -0.00006 2.06933 R15 2.07064 0.00003 0.00002 0.00000 0.00001 2.07066 R16 2.28799 -0.00022 -0.00001 -0.00008 -0.00009 2.28790 R17 2.60365 0.00002 0.00005 -0.00011 -0.00006 2.60360 R18 2.74566 -0.00003 0.00003 -0.00009 -0.00006 2.74561 R19 2.06759 -0.00006 0.00003 -0.00015 -0.00012 2.06746 R20 2.06951 0.00000 0.00001 -0.00001 0.00001 2.06951 R21 2.07085 -0.00002 0.00003 -0.00010 -0.00007 2.07077 A1 2.18720 0.00009 -0.00056 0.00121 0.00065 2.18785 A2 2.10807 -0.00022 0.00028 -0.00122 -0.00094 2.10713 A3 1.98786 0.00014 0.00027 0.00002 0.00030 1.98816 A4 2.13909 -0.00010 0.00021 -0.00054 -0.00033 2.13875 A5 2.16893 0.00025 -0.00021 0.00082 0.00060 2.16953 A6 1.97504 -0.00015 0.00002 -0.00031 -0.00029 1.97475 A7 2.15903 -0.00006 -0.00006 -0.00003 -0.00008 2.15895 A8 2.10514 0.00018 0.00021 -0.00005 0.00017 2.10532 A9 2.01900 -0.00011 -0.00018 0.00008 -0.00009 2.01891 A10 2.15639 0.00017 -0.00020 0.00087 0.00068 2.15708 A11 2.00526 -0.00007 0.00004 -0.00023 -0.00018 2.00508 A12 2.12149 -0.00010 0.00010 -0.00065 -0.00054 2.12095 A13 2.24041 0.00006 0.00009 0.00011 0.00023 2.24064 A14 1.90517 -0.00003 0.00003 0.00002 0.00008 1.90525 A15 2.13683 -0.00002 0.00009 -0.00018 -0.00006 2.13677 A16 2.04060 -0.00005 0.00021 -0.00055 -0.00035 2.04025 A17 1.88504 -0.00003 -0.00019 0.00045 0.00026 1.88530 A18 1.79534 0.00003 0.00010 -0.00024 -0.00013 1.79521 A19 1.93478 -0.00005 0.00012 -0.00047 -0.00036 1.93443 A20 1.95403 -0.00002 -0.00006 0.00008 0.00003 1.95406 A21 1.93462 0.00008 0.00006 0.00010 0.00016 1.93478 A22 1.95445 -0.00002 -0.00004 0.00006 0.00002 1.95447 A23 2.25988 0.00007 0.00004 -0.00002 0.00003 2.25991 A24 1.89446 0.00009 -0.00011 0.00043 0.00032 1.89478 A25 2.12883 -0.00016 0.00001 -0.00040 -0.00038 2.12845 A26 2.03815 0.00001 0.00015 -0.00031 -0.00016 2.03799 A27 1.88859 -0.00002 -0.00030 0.00071 0.00042 1.88901 A28 1.79423 0.00005 0.00018 -0.00027 -0.00010 1.79414 A29 1.93260 0.00001 0.00020 -0.00049 -0.00029 1.93231 A30 1.95400 -0.00002 -0.00002 0.00001 -0.00001 1.95399 A31 1.93447 0.00000 0.00000 -0.00007 -0.00007 1.93440 A32 1.95440 -0.00001 -0.00005 0.00012 0.00007 1.95446 D1 3.12139 0.00009 -0.00083 0.00294 0.00211 3.12351 D2 -0.03894 0.00007 -0.00003 0.00093 0.00090 -0.03803 D3 -0.00891 0.00008 0.00008 0.00101 0.00109 -0.00782 D4 3.11395 0.00006 0.00088 -0.00100 -0.00012 3.11383 D5 1.04901 0.00005 0.00529 -0.01184 -0.00655 1.04246 D6 -2.10166 -0.00019 0.00195 -0.01299 -0.01104 -2.11270 D7 -2.10319 0.00006 0.00443 -0.01003 -0.00559 -2.10879 D8 1.02933 -0.00018 0.00110 -0.01118 -0.01009 1.01924 D9 -1.87437 0.00025 0.00038 0.01142 0.01179 -1.86258 D10 1.30930 -0.00017 -0.00827 0.01273 0.00445 1.31375 D11 1.25005 0.00024 0.00111 0.00957 0.01068 1.26073 D12 -1.84947 -0.00019 -0.00754 0.01088 0.00334 -1.84613 D13 -0.02928 0.00007 0.00052 0.00006 0.00058 -0.02870 D14 3.12197 0.00032 0.00407 0.00129 0.00535 3.12733 D15 3.11686 -0.00008 -0.00277 0.00124 -0.00153 3.11533 D16 -0.01507 0.00017 0.00079 0.00246 0.00325 -0.01182 D17 -0.04003 -0.00024 0.00312 -0.02260 -0.01948 -0.05951 D18 3.09627 0.00043 0.01608 -0.01993 -0.00385 3.09243 D19 3.10577 -0.00037 0.00009 -0.02151 -0.02143 3.08434 D20 -0.04112 0.00029 0.01305 -0.01884 -0.00579 -0.04691 D21 3.13864 0.00022 0.00539 -0.00248 0.00290 3.14155 D22 0.03613 -0.00018 -0.00265 -0.00127 -0.00392 0.03221 D23 1.46330 -0.00002 0.00344 -0.01146 -0.00802 1.45528 D24 -2.75125 -0.00004 0.00335 -0.01128 -0.00794 -2.75919 D25 -0.65930 -0.00007 0.00342 -0.01158 -0.00816 -0.66746 D26 -3.12169 -0.00036 -0.00581 -0.00301 -0.00883 -3.13052 D27 0.01508 0.00024 0.00597 -0.00058 0.00539 0.02048 D28 1.42578 -0.00005 0.00370 -0.01255 -0.00885 1.41693 D29 -2.78779 -0.00006 0.00363 -0.01236 -0.00873 -2.79653 D30 -0.69758 -0.00004 0.00376 -0.01262 -0.00885 -0.70644 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.043960 0.001800 NO RMS Displacement 0.011777 0.001200 NO Predicted change in Energy=-1.889715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489293 1.886428 0.051205 2 6 0 -2.355593 1.092112 -0.580375 3 6 0 0.773965 0.894557 -0.073441 4 6 0 -0.211983 1.456668 0.635108 5 1 0 -1.701548 2.958078 0.182373 6 1 0 -3.305716 1.459647 -0.985067 7 1 0 0.706532 0.681380 -1.145644 8 1 0 -0.110434 1.643082 1.716048 9 6 0 -2.135399 -0.352830 -0.830807 10 8 0 -1.869789 -0.901155 -1.873565 11 8 0 -2.324047 -1.048356 0.341547 12 6 0 -2.148671 -2.490665 0.286211 13 1 0 -1.080392 -2.705761 0.384701 14 1 0 -2.718220 -2.838875 1.154242 15 1 0 -2.543176 -2.895499 -0.652477 16 6 0 2.046533 0.516688 0.575661 17 8 0 2.406928 0.684393 1.719249 18 8 0 2.852446 -0.093054 -0.360797 19 6 0 4.153220 -0.552532 0.095077 20 1 0 4.020340 -1.518193 0.591864 21 1 0 4.718078 -0.646603 -0.838420 22 1 0 4.605181 0.177230 0.776230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334281 0.000000 3 C 2.474203 3.176499 0.000000 4 C 1.468726 2.491057 1.337947 0.000000 5 H 1.100314 2.119289 3.232912 2.162869 0.000000 6 H 2.134337 1.096171 4.218316 3.492300 2.486276 7 H 2.776011 3.140835 1.095268 2.148446 3.570131 8 H 2.175356 3.258507 2.131835 1.101587 2.571579 9 C 2.491921 1.482922 3.254839 3.020384 3.489537 10 O 3.408832 2.425172 3.668033 3.821137 4.375941 11 O 3.064975 2.330781 3.680327 3.289702 4.057629 12 C 4.432714 3.691894 4.486745 4.410661 5.468044 13 H 4.622404 4.120844 4.075638 4.259420 5.701390 14 H 5.005541 4.311966 5.257479 5.000242 5.965133 15 H 4.946985 3.992672 5.069836 5.102323 5.972409 16 C 3.827964 4.587619 1.477684 2.447037 4.490342 17 O 4.405428 5.304348 2.434024 2.937765 4.940770 18 O 4.789446 5.345700 2.319059 3.575499 5.508476 19 C 6.147227 6.747276 3.679923 4.835650 6.827175 20 H 6.499216 6.988588 4.099140 5.173415 7.276310 21 H 6.763071 7.288795 4.303068 5.558825 7.432856 22 H 6.370999 7.150507 3.989325 4.986175 6.918136 6 7 8 9 10 6 H 0.000000 7 H 4.090186 0.000000 8 H 4.188019 3.127553 0.000000 9 C 2.162986 3.040606 3.817148 0.000000 10 O 2.902533 3.109938 4.738544 1.207706 0.000000 11 O 3.002276 3.793170 3.746088 1.376139 2.265997 12 C 4.308116 4.501585 4.825630 2.412104 2.696099 13 H 4.917210 4.124049 4.650348 2.850752 2.996585 14 H 4.837260 5.423154 5.215756 3.234273 3.693537 15 H 4.433890 4.857765 5.668056 2.581328 2.433499 16 C 5.654345 2.187606 2.687332 4.496974 4.831829 17 O 6.367782 3.331511 2.693734 5.311436 5.806254 18 O 6.381501 2.412609 4.013242 5.016672 5.024042 19 C 7.800725 3.865434 5.062312 6.359550 6.346158 20 H 8.063829 4.340320 5.321723 6.424577 6.415037 21 H 8.296931 4.236794 5.923047 6.859775 6.673553 22 H 8.205428 4.375754 5.026828 6.949745 7.078811 11 12 13 14 15 11 O 0.000000 12 C 1.453986 0.000000 13 H 2.072566 1.094160 0.000000 14 H 2.005443 1.095041 1.814496 0.000000 15 H 2.109037 1.095746 1.803185 1.816062 0.000000 16 C 4.648241 5.169883 4.494253 5.856401 5.849510 17 O 5.223275 5.734812 5.043368 6.244981 6.553185 18 O 5.310553 5.583756 4.780086 6.392746 6.086996 19 C 6.500890 6.595962 5.666654 7.318872 7.133726 20 H 6.366682 6.252665 5.241249 6.889750 6.820930 21 H 7.151591 7.198444 6.273628 8.004704 7.603809 22 H 7.050192 7.278207 6.386757 7.929186 7.910870 16 17 18 19 20 16 C 0.000000 17 O 1.210703 0.000000 18 O 1.377764 2.264840 0.000000 19 C 2.410876 2.686532 1.452912 0.000000 20 H 2.834946 2.953892 2.074261 1.094055 0.000000 21 H 3.238830 3.695218 2.003777 1.095140 1.814448 22 H 2.588848 2.445161 2.106647 1.095806 1.802912 21 22 21 H 0.000000 22 H 1.816189 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254468 2.072479 -0.025273 2 6 0 -2.301304 1.334875 -0.399948 3 6 0 0.821575 0.759188 -0.320221 4 6 0 0.038555 1.544117 0.428691 5 1 0 -1.311033 3.171334 -0.028234 6 1 0 -3.252519 1.778713 -0.715843 7 1 0 0.556614 0.419973 -1.327366 8 1 0 0.335090 1.853330 1.443555 9 6 0 -2.301544 -0.146889 -0.458524 10 8 0 -2.276277 -0.858744 -1.433807 11 8 0 -2.381583 -0.649490 0.820048 12 6 0 -2.393914 -2.096834 0.958315 13 1 0 -1.357879 -2.447928 0.934854 14 1 0 -2.853935 -2.243824 1.941111 15 1 0 -2.980937 -2.559868 0.157276 16 6 0 2.126777 0.290910 0.190379 17 8 0 2.684660 0.552883 1.232462 18 8 0 2.690908 -0.544681 -0.748652 19 6 0 3.982641 -1.122241 -0.418797 20 1 0 3.815393 -1.985883 0.231669 21 1 0 4.373789 -1.417025 -1.398306 22 1 0 4.623837 -0.382206 0.073146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4204384 0.4728042 0.4189429 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 406.5559079805 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002413 0.000011 0.000414 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) = -0.224137240234 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9943 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 0.000061112 0.001169986 0.000214081 2 6 -0.000731765 0.000106367 -0.000415303 3 6 -0.000120601 -0.000279602 0.000308697 4 6 0.000147916 -0.000327836 0.000313930 5 1 -0.000051196 -0.000650024 -0.000001327 6 1 0.000471469 -0.000173116 0.000194834 7 1 0.000070437 0.000095083 -0.000168653 8 1 0.000064873 0.000221882 -0.000315761 9 6 0.000005767 -0.000347857 -0.000317728 10 8 0.000028746 0.000110787 0.000214825 11 8 -0.000096311 -0.000030792 0.000042716 12 6 0.000055059 0.000050596 -0.000021470 13 1 0.000018995 -0.000008465 0.000017892 14 1 0.000025753 -0.000012743 -0.000000915 15 1 -0.000063013 0.000008408 0.000017806 16 6 0.000083941 0.000244939 0.000014945 17 8 -0.000043461 -0.000161615 -0.000077421 18 8 0.000110643 0.000027840 -0.000020456 19 6 -0.000060973 -0.000061425 0.000021306 20 1 0.000028817 0.000022627 0.000008083 21 1 -0.000003552 -0.000020965 0.000000857 22 1 -0.000002656 0.000015925 -0.000030937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169986 RMS 0.000242949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623372 RMS 0.000134590 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.09D-05 DEPred=-1.89D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 8.4853D-01 1.3707D-01 Trust test= 1.10D+00 RLast= 4.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00975 0.00987 0.01009 0.01140 Eigenvalues --- 0.01881 0.01979 0.02055 0.02073 0.02119 Eigenvalues --- 0.02581 0.02810 0.02940 0.04939 0.05249 Eigenvalues --- 0.10260 0.10274 0.10908 0.10917 0.15894 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16015 0.16095 0.18722 Eigenvalues --- 0.21972 0.22013 0.22067 0.24953 0.24980 Eigenvalues --- 0.24994 0.25001 0.25003 0.25053 0.33643 Eigenvalues --- 0.33966 0.34102 0.34125 0.34171 0.34216 Eigenvalues --- 0.34228 0.34289 0.34322 0.34343 0.34385 Eigenvalues --- 0.34933 0.36861 0.37790 0.37908 0.49450 Eigenvalues --- 0.49787 0.57966 0.60552 0.99743 1.01216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.28423446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56016 -0.26957 -0.99577 0.67095 0.03423 Iteration 1 RMS(Cart)= 0.02548213 RMS(Int)= 0.00042900 Iteration 2 RMS(Cart)= 0.00047322 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52143 0.00049 0.00051 0.00023 0.00074 2.52217 R2 2.77549 0.00033 0.00049 0.00012 0.00061 2.77610 R3 2.07929 -0.00062 -0.00095 -0.00111 -0.00207 2.07723 R4 2.07146 -0.00054 -0.00086 -0.00095 -0.00181 2.06965 R5 2.80232 0.00023 0.00047 0.00013 0.00059 2.80291 R6 2.52835 0.00007 -0.00010 0.00025 0.00015 2.52850 R7 2.06976 0.00014 0.00015 0.00038 0.00052 2.07028 R8 2.79242 0.00004 0.00004 0.00011 0.00015 2.79257 R9 2.08170 -0.00027 -0.00041 -0.00046 -0.00088 2.08082 R10 2.28223 -0.00023 -0.00012 -0.00016 -0.00027 2.28196 R11 2.60053 0.00005 0.00005 0.00007 0.00013 2.60065 R12 2.74763 -0.00003 -0.00013 0.00007 -0.00006 2.74757 R13 2.06766 0.00002 -0.00003 0.00011 0.00008 2.06774 R14 2.06933 -0.00001 -0.00004 0.00000 -0.00004 2.06929 R15 2.07066 0.00000 -0.00001 -0.00004 -0.00005 2.07061 R16 2.28790 -0.00011 -0.00003 -0.00006 -0.00009 2.28781 R17 2.60360 0.00006 -0.00009 0.00014 0.00005 2.60365 R18 2.74561 -0.00002 -0.00003 -0.00001 -0.00004 2.74557 R19 2.06746 -0.00002 -0.00009 0.00001 -0.00008 2.06739 R20 2.06951 0.00000 0.00000 0.00003 0.00003 2.06954 R21 2.07077 -0.00001 -0.00007 -0.00005 -0.00013 2.07064 A1 2.18785 -0.00010 0.00090 -0.00139 -0.00049 2.18736 A2 2.10713 -0.00007 -0.00080 0.00011 -0.00070 2.10643 A3 1.98816 0.00017 -0.00008 0.00126 0.00118 1.98934 A4 2.13875 -0.00001 -0.00034 0.00043 0.00009 2.13885 A5 2.16953 0.00001 0.00061 -0.00108 -0.00047 2.16906 A6 1.97475 0.00000 -0.00028 0.00068 0.00039 1.97514 A7 2.15895 -0.00005 0.00002 -0.00017 -0.00014 2.15881 A8 2.10532 0.00016 -0.00014 0.00072 0.00058 2.10589 A9 2.01891 -0.00011 0.00011 -0.00055 -0.00043 2.01848 A10 2.15708 0.00003 0.00069 -0.00033 0.00036 2.15743 A11 2.00508 -0.00004 -0.00015 -0.00008 -0.00022 2.00486 A12 2.12095 0.00001 -0.00059 0.00040 -0.00019 2.12075 A13 2.24064 0.00004 0.00012 0.00015 0.00027 2.24091 A14 1.90525 -0.00007 0.00012 -0.00048 -0.00036 1.90489 A15 2.13677 0.00003 -0.00013 0.00029 0.00015 2.13693 A16 2.04025 -0.00002 -0.00038 -0.00003 -0.00041 2.03984 A17 1.88530 0.00002 0.00044 0.00061 0.00106 1.88636 A18 1.79521 0.00002 -0.00024 -0.00013 -0.00037 1.79484 A19 1.93443 -0.00003 -0.00039 -0.00028 -0.00066 1.93376 A20 1.95406 -0.00003 0.00010 -0.00017 -0.00006 1.95400 A21 1.93478 0.00004 -0.00002 0.00015 0.00012 1.93490 A22 1.95447 -0.00002 0.00009 -0.00018 -0.00009 1.95438 A23 2.25991 0.00005 -0.00008 0.00009 0.00000 2.25991 A24 1.89478 0.00002 0.00034 -0.00001 0.00032 1.89510 A25 2.12845 -0.00007 -0.00024 -0.00007 -0.00032 2.12813 A26 2.03799 0.00001 -0.00022 -0.00007 -0.00029 2.03770 A27 1.88901 0.00005 0.00061 0.00074 0.00135 1.89035 A28 1.79414 0.00000 -0.00025 -0.00023 -0.00049 1.79365 A29 1.93231 -0.00003 -0.00040 -0.00042 -0.00082 1.93149 A30 1.95399 -0.00001 0.00002 -0.00001 0.00001 1.95400 A31 1.93440 0.00000 -0.00008 -0.00004 -0.00012 1.93428 A32 1.95446 0.00000 0.00010 -0.00002 0.00008 1.95454 D1 3.12351 0.00003 0.00129 -0.00132 -0.00004 3.12347 D2 -0.03803 0.00004 0.00027 0.00060 0.00087 -0.03716 D3 -0.00782 0.00005 0.00037 0.00080 0.00117 -0.00665 D4 3.11383 0.00006 -0.00065 0.00272 0.00207 3.11590 D5 1.04246 -0.00001 -0.00712 -0.00896 -0.01608 1.02639 D6 -2.11270 -0.00013 -0.01028 -0.01019 -0.02047 -2.13317 D7 -2.10879 -0.00003 -0.00626 -0.01096 -0.01722 -2.12600 D8 1.01924 -0.00015 -0.00943 -0.01218 -0.02161 0.99763 D9 -1.86258 0.00005 0.01089 0.00426 0.01515 -1.84743 D10 1.31375 -0.00001 0.00744 0.00545 0.01288 1.32663 D11 1.26073 0.00007 0.00995 0.00602 0.01598 1.27670 D12 -1.84613 0.00000 0.00650 0.00721 0.01371 -1.83242 D13 -0.02870 0.00005 -0.00055 0.00290 0.00235 -0.02635 D14 3.12733 0.00018 0.00282 0.00420 0.00702 3.13435 D15 3.11533 -0.00006 -0.00201 0.00101 -0.00100 3.11433 D16 -0.01182 0.00007 0.00136 0.00231 0.00367 -0.00815 D17 -0.05951 0.00015 -0.01747 -0.00137 -0.01884 -0.07835 D18 3.09243 0.00003 -0.01673 -0.00197 -0.01870 3.07373 D19 3.08434 0.00005 -0.01882 -0.00311 -0.02193 3.06241 D20 -0.04691 -0.00007 -0.01808 -0.00371 -0.02179 -0.06870 D21 3.14155 0.00003 0.00055 0.00060 0.00115 -3.14049 D22 0.03221 -0.00003 -0.00267 0.00171 -0.00096 0.03126 D23 1.45528 -0.00002 -0.00865 -0.00750 -0.01615 1.43913 D24 -2.75919 -0.00004 -0.00846 -0.00748 -0.01594 -2.77513 D25 -0.66746 -0.00007 -0.00867 -0.00791 -0.01658 -0.68404 D26 -3.13052 0.00005 -0.00141 0.00027 -0.00114 -3.13167 D27 0.02048 -0.00005 -0.00073 -0.00028 -0.00101 0.01947 D28 1.41693 -0.00004 -0.00954 -0.00784 -0.01739 1.39954 D29 -2.79653 -0.00003 -0.00938 -0.00765 -0.01703 -2.81356 D30 -0.70644 -0.00005 -0.00959 -0.00801 -0.01760 -0.72404 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.112104 0.001800 NO RMS Displacement 0.025549 0.001200 NO Predicted change in Energy=-7.223374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494712 1.889982 0.060117 2 6 0 -2.356309 1.091976 -0.574071 3 6 0 0.769042 0.898416 -0.069553 4 6 0 -0.213111 1.466269 0.639832 5 1 0 -1.715745 2.957984 0.197239 6 1 0 -3.309019 1.453879 -0.975141 7 1 0 0.695924 0.677346 -1.140066 8 1 0 -0.103380 1.666425 1.717037 9 6 0 -2.125483 -0.350561 -0.830576 10 8 0 -1.842877 -0.891177 -1.872723 11 8 0 -2.324052 -1.053711 0.335655 12 6 0 -2.138902 -2.494511 0.274056 13 1 0 -1.068955 -2.703698 0.367507 14 1 0 -2.702917 -2.849638 1.142872 15 1 0 -2.534818 -2.897843 -0.664655 16 6 0 2.046645 0.528280 0.574274 17 8 0 2.421710 0.722897 1.708797 18 8 0 2.837575 -0.111167 -0.355162 19 6 0 4.140878 -0.566410 0.097665 20 1 0 4.007383 -1.508660 0.637306 21 1 0 4.688005 -0.705926 -0.840714 22 1 0 4.612083 0.186585 0.739231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334675 0.000000 3 C 2.474793 3.171722 0.000000 4 C 1.469048 2.491375 1.338024 0.000000 5 H 1.099221 2.118307 3.238389 2.163102 0.000000 6 H 2.133930 1.095212 4.214168 3.491839 2.485021 7 H 2.776655 3.131835 1.095544 2.148670 3.578525 8 H 2.175125 3.264178 2.131398 1.101123 2.564690 9 C 2.492236 1.483236 3.243050 3.019957 3.488662 10 O 3.404693 2.425491 3.643651 3.811381 4.372293 11 O 3.070677 2.330798 3.679976 3.301348 4.059913 12 C 4.436725 3.691813 4.481759 4.419304 5.469431 13 H 4.623597 4.117158 4.067490 4.265589 5.701050 14 H 5.009602 4.313277 5.250941 5.007918 5.966340 15 H 4.952815 3.994837 5.067664 5.112483 5.975320 16 C 3.828811 4.585024 1.477762 2.447574 4.494574 17 O 4.406653 5.308217 2.434059 2.938974 4.939530 18 O 4.790174 5.335907 2.319409 3.575612 5.518837 19 C 6.147776 6.739058 3.680076 4.835592 6.836030 20 H 6.492839 6.980495 4.096403 5.163601 7.273153 21 H 6.765812 7.275019 4.304285 5.561599 7.450476 22 H 6.376182 7.148634 3.991215 4.992992 6.929344 6 7 8 9 10 6 H 0.000000 7 H 4.082863 0.000000 8 H 4.191554 3.127331 0.000000 9 C 2.162790 3.018727 3.827201 0.000000 10 O 2.907665 3.072875 4.738518 1.207560 0.000000 11 O 2.996057 3.780815 3.773426 1.376207 2.266028 12 C 4.303424 4.482929 4.851694 2.411828 2.695732 13 H 4.909790 4.101101 4.674562 2.844101 2.983759 14 H 4.834625 5.404030 5.242336 3.236250 3.697168 15 H 4.430945 4.842074 5.693583 2.585291 2.442318 16 C 5.651598 2.187607 2.687728 4.489166 4.809473 17 O 6.370174 3.331130 2.695624 5.317677 5.798209 18 O 6.372940 2.413399 4.012861 4.991520 4.981771 19 C 7.793167 3.866085 5.061782 6.338415 6.308188 20 H 8.056448 4.347807 5.305219 6.411545 6.395864 21 H 8.284637 4.235535 5.926845 6.822756 6.614513 22 H 8.202985 4.371373 5.038017 6.938848 7.046303 11 12 13 14 15 11 O 0.000000 12 C 1.453953 0.000000 13 H 2.073340 1.094203 0.000000 14 H 2.005116 1.095020 1.814476 0.000000 15 H 2.108521 1.095720 1.803276 1.815967 0.000000 16 C 4.654313 5.171673 4.493929 5.855935 5.853466 17 O 5.250154 5.762758 5.072016 6.272566 6.581048 18 O 5.292260 5.553519 4.743885 6.359275 6.060029 19 C 6.487636 6.571479 5.637657 7.289933 7.112076 20 H 6.354923 6.235437 5.222079 6.861629 6.813613 21 H 7.118549 7.144817 6.212364 7.947065 7.550143 22 H 7.057703 7.278768 6.384834 7.930372 7.909664 16 17 18 19 20 16 C 0.000000 17 O 1.210658 0.000000 18 O 1.377793 2.264626 0.000000 19 C 2.410667 2.685814 1.452893 0.000000 20 H 2.828001 2.939778 2.075194 1.094014 0.000000 21 H 3.240715 3.698328 2.003394 1.095156 1.814433 22 H 2.593345 2.454673 2.105999 1.095738 1.802750 21 22 21 H 0.000000 22 H 1.816195 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259168 2.075859 -0.032875 2 6 0 -2.302879 1.330763 -0.402813 3 6 0 0.815801 0.758682 -0.322960 4 6 0 0.038267 1.555698 0.419008 5 1 0 -1.323358 3.173193 -0.037826 6 1 0 -3.256802 1.767558 -0.717027 7 1 0 0.543623 0.404045 -1.323144 8 1 0 0.344838 1.885474 1.423864 9 6 0 -2.294058 -0.151487 -0.456159 10 8 0 -2.252201 -0.866740 -1.428200 11 8 0 -2.384894 -0.649653 0.823498 12 6 0 -2.388969 -2.096524 0.966773 13 1 0 -1.351561 -2.443397 0.939461 14 1 0 -2.843541 -2.242129 1.952284 15 1 0 -2.978039 -2.564679 0.170261 16 6 0 2.126243 0.300490 0.183579 17 8 0 2.701257 0.594381 1.207630 18 8 0 2.672114 -0.569533 -0.734788 19 6 0 3.966377 -1.141346 -0.404921 20 1 0 3.808507 -1.970179 0.291484 21 1 0 4.332916 -1.487542 -1.377116 22 1 0 4.623529 -0.382797 0.034849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4158937 0.4753983 0.4194993 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 406.6854389755 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004604 -0.000267 -0.000083 Ang= 0.53 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) = -0.224148835586 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9943 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 0.000054447 0.000266189 0.000108612 2 6 -0.000207078 -0.000004583 -0.000114668 3 6 -0.000070454 -0.000143425 0.000169748 4 6 0.000113875 0.000034688 -0.000004770 5 1 -0.000050368 -0.000162040 0.000037249 6 1 0.000091545 -0.000025183 0.000038374 7 1 -0.000014414 -0.000068437 -0.000057886 8 1 0.000021802 0.000065161 -0.000087238 9 6 0.000169344 -0.000114918 -0.000089939 10 8 -0.000011335 0.000023381 0.000063976 11 8 -0.000148416 0.000010154 -0.000010363 12 6 0.000058311 0.000023954 -0.000043310 13 1 0.000002965 -0.000017376 -0.000001905 14 1 0.000013618 -0.000000344 0.000016166 15 1 -0.000032962 0.000021976 0.000029077 16 6 0.000046960 0.000240677 -0.000008661 17 8 -0.000059917 -0.000165613 0.000004368 18 8 0.000073052 0.000053370 -0.000068990 19 6 -0.000052963 -0.000044723 0.000033348 20 1 0.000024023 0.000008600 0.000019962 21 1 -0.000013491 -0.000014053 -0.000006395 22 1 -0.000008543 0.000012545 -0.000026756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266189 RMS 0.000084385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144410 RMS 0.000049579 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.16D-05 DEPred=-7.22D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 8.4853D-01 2.2711D-01 Trust test= 1.61D+00 RLast= 7.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00697 0.00977 0.00989 0.01071 Eigenvalues --- 0.01897 0.01978 0.02057 0.02074 0.02127 Eigenvalues --- 0.02587 0.02920 0.03267 0.04968 0.06117 Eigenvalues --- 0.10247 0.10272 0.10908 0.10917 0.15794 Eigenvalues --- 0.15964 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16027 0.16080 0.18568 Eigenvalues --- 0.21878 0.22052 0.22097 0.24886 0.24953 Eigenvalues --- 0.24989 0.25000 0.25022 0.25092 0.33590 Eigenvalues --- 0.33832 0.34103 0.34133 0.34153 0.34216 Eigenvalues --- 0.34228 0.34302 0.34326 0.34361 0.34780 Eigenvalues --- 0.35136 0.37674 0.37824 0.38037 0.49437 Eigenvalues --- 0.49829 0.57932 0.61443 0.99717 1.01146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18254064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89181 -0.79352 -0.04106 -0.07565 0.01842 Iteration 1 RMS(Cart)= 0.04213935 RMS(Int)= 0.00111562 Iteration 2 RMS(Cart)= 0.00127192 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52217 0.00014 0.00070 0.00039 0.00109 2.52326 R2 2.77610 0.00005 0.00055 0.00012 0.00067 2.77677 R3 2.07723 -0.00014 -0.00183 -0.00040 -0.00223 2.07500 R4 2.06965 -0.00010 -0.00162 -0.00028 -0.00190 2.06775 R5 2.80291 0.00007 0.00057 0.00031 0.00088 2.80379 R6 2.52850 -0.00004 0.00014 -0.00008 0.00007 2.52856 R7 2.07028 0.00007 0.00047 0.00029 0.00077 2.07104 R8 2.79257 -0.00004 0.00014 -0.00016 -0.00002 2.79254 R9 2.08082 -0.00007 -0.00077 -0.00022 -0.00100 2.07982 R10 2.28196 -0.00007 -0.00025 -0.00008 -0.00032 2.28164 R11 2.60065 -0.00001 0.00012 -0.00004 0.00008 2.60073 R12 2.74757 -0.00002 -0.00006 -0.00010 -0.00016 2.74741 R13 2.06774 0.00001 0.00007 0.00001 0.00008 2.06782 R14 2.06929 0.00001 -0.00004 0.00003 -0.00001 2.06928 R15 2.07061 -0.00002 -0.00005 -0.00012 -0.00017 2.07044 R16 2.28781 -0.00004 -0.00007 -0.00004 -0.00011 2.28770 R17 2.60365 0.00004 0.00002 0.00005 0.00007 2.60372 R18 2.74557 -0.00003 -0.00003 -0.00010 -0.00012 2.74545 R19 2.06739 0.00000 -0.00008 -0.00001 -0.00008 2.06730 R20 2.06954 0.00000 0.00004 0.00002 0.00006 2.06960 R21 2.07064 -0.00001 -0.00013 -0.00009 -0.00022 2.07042 A1 2.18736 -0.00006 -0.00039 -0.00034 -0.00073 2.18663 A2 2.10643 -0.00001 -0.00067 -0.00022 -0.00088 2.10555 A3 1.98934 0.00008 0.00105 0.00057 0.00162 1.99096 A4 2.13885 0.00000 0.00011 0.00008 0.00018 2.13903 A5 2.16906 -0.00003 -0.00049 -0.00031 -0.00080 2.16826 A6 1.97514 0.00002 0.00040 0.00022 0.00061 1.97576 A7 2.15881 -0.00002 -0.00011 -0.00004 -0.00016 2.15865 A8 2.10589 0.00006 0.00044 0.00022 0.00065 2.10655 A9 2.01848 -0.00004 -0.00032 -0.00018 -0.00050 2.01798 A10 2.15743 -0.00003 0.00042 -0.00002 0.00039 2.15782 A11 2.00486 0.00001 -0.00018 0.00011 -0.00007 2.00479 A12 2.12075 0.00002 -0.00030 -0.00007 -0.00037 2.12039 A13 2.24091 0.00004 0.00028 0.00032 0.00059 2.24150 A14 1.90489 -0.00007 -0.00031 -0.00041 -0.00072 1.90417 A15 2.13693 0.00002 0.00010 0.00008 0.00018 2.13710 A16 2.03984 -0.00004 -0.00045 -0.00039 -0.00084 2.03900 A17 1.88636 0.00004 0.00112 0.00076 0.00188 1.88824 A18 1.79484 -0.00001 -0.00043 -0.00032 -0.00075 1.79409 A19 1.93376 -0.00004 -0.00071 -0.00054 -0.00125 1.93251 A20 1.95400 -0.00001 0.00000 -0.00004 -0.00004 1.95395 A21 1.93490 0.00002 0.00004 0.00013 0.00018 1.93508 A22 1.95438 0.00000 -0.00003 -0.00001 -0.00004 1.95434 A23 2.25991 0.00004 -0.00005 0.00015 0.00010 2.26001 A24 1.89510 -0.00003 0.00035 -0.00008 0.00026 1.89536 A25 2.12813 -0.00001 -0.00030 -0.00007 -0.00037 2.12776 A26 2.03770 -0.00004 -0.00033 -0.00036 -0.00069 2.03701 A27 1.89035 0.00005 0.00142 0.00083 0.00225 1.89260 A28 1.79365 -0.00002 -0.00054 -0.00037 -0.00091 1.79274 A29 1.93149 -0.00003 -0.00087 -0.00053 -0.00140 1.93009 A30 1.95400 0.00000 0.00003 0.00005 0.00008 1.95408 A31 1.93428 0.00000 -0.00014 -0.00005 -0.00019 1.93409 A32 1.95454 0.00001 0.00011 0.00006 0.00018 1.95472 D1 3.12347 0.00004 -0.00014 0.00196 0.00182 3.12529 D2 -0.03716 0.00002 0.00058 0.00077 0.00135 -0.03582 D3 -0.00665 0.00002 0.00086 0.00043 0.00129 -0.00536 D4 3.11590 0.00000 0.00158 -0.00076 0.00082 3.11672 D5 1.02639 -0.00009 -0.01672 -0.01599 -0.03271 0.99368 D6 -2.13317 -0.00008 -0.02085 -0.01473 -0.03558 -2.16875 D7 -2.12600 -0.00008 -0.01767 -0.01456 -0.03223 -2.15823 D8 0.99763 -0.00007 -0.02180 -0.01330 -0.03510 0.96253 D9 -1.84743 0.00002 0.01633 0.00982 0.02616 -1.82127 D10 1.32663 0.00006 0.01392 0.01038 0.02430 1.35093 D11 1.27670 0.00000 0.01699 0.00873 0.02573 1.30243 D12 -1.83242 0.00005 0.01458 0.00929 0.02387 -1.80855 D13 -0.02635 0.00002 0.00211 0.00100 0.00311 -0.02325 D14 3.13435 0.00001 0.00650 -0.00034 0.00616 3.14051 D15 3.11433 0.00001 -0.00086 0.00188 0.00102 3.11536 D16 -0.00815 0.00000 0.00353 0.00054 0.00407 -0.00407 D17 -0.07835 0.00013 -0.02335 -0.00150 -0.02485 -0.10320 D18 3.07373 0.00001 -0.02271 -0.00169 -0.02440 3.04933 D19 3.06241 0.00013 -0.02609 -0.00069 -0.02677 3.03563 D20 -0.06870 0.00000 -0.02545 -0.00088 -0.02633 -0.09503 D21 -3.14049 -0.00003 0.00124 -0.00049 0.00076 -3.13973 D22 0.03126 0.00001 -0.00100 0.00002 -0.00098 0.03028 D23 1.43913 -0.00003 -0.01702 -0.01034 -0.02736 1.41178 D24 -2.77513 -0.00003 -0.01675 -0.01021 -0.02695 -2.80208 D25 -0.68404 -0.00006 -0.01736 -0.01066 -0.02802 -0.71206 D26 -3.13167 0.00006 -0.00141 -0.00031 -0.00172 -3.13339 D27 0.01947 -0.00005 -0.00083 -0.00049 -0.00132 0.01815 D28 1.39954 -0.00004 -0.01841 -0.01088 -0.02929 1.37025 D29 -2.81356 -0.00003 -0.01802 -0.01064 -0.02867 -2.84222 D30 -0.72404 -0.00005 -0.01861 -0.01102 -0.02963 -0.75368 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.180671 0.001800 NO RMS Displacement 0.042438 0.001200 NO Predicted change in Energy=-8.323567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503541 1.896950 0.075446 2 6 0 -2.356733 1.091736 -0.562203 3 6 0 0.759444 0.903299 -0.062890 4 6 0 -0.213973 1.485374 0.647074 5 1 0 -1.739150 2.959539 0.220679 6 1 0 -3.314225 1.443421 -0.958200 7 1 0 0.673723 0.662710 -1.128664 8 1 0 -0.089320 1.710040 1.717260 9 6 0 -2.106547 -0.346188 -0.828942 10 8 0 -1.795300 -0.873311 -1.869643 11 8 0 -2.322901 -1.062757 0.325952 12 6 0 -2.121578 -2.500785 0.253284 13 1 0 -1.049097 -2.700289 0.339036 14 1 0 -2.677020 -2.867635 1.122744 15 1 0 -2.519199 -2.900981 -0.685941 16 6 0 2.045154 0.545383 0.571611 17 8 0 2.444043 0.782064 1.689833 18 8 0 2.811792 -0.140205 -0.345256 19 6 0 4.119281 -0.588707 0.101990 20 1 0 3.987236 -1.489319 0.708811 21 1 0 4.636281 -0.801532 -0.839737 22 1 0 4.620593 0.197932 0.676681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335253 0.000000 3 C 2.475396 3.161548 0.000000 4 C 1.469401 2.491731 1.338059 0.000000 5 H 1.098043 2.117310 3.248309 2.163594 0.000000 6 H 2.133702 1.094206 4.205721 3.491450 2.483793 7 H 2.777357 3.112652 1.095949 2.148959 3.594176 8 H 2.174973 3.274051 2.130766 1.100596 2.554005 9 C 2.492629 1.483701 3.219000 3.019119 3.487766 10 O 3.397475 2.426111 3.598252 3.794450 4.366158 11 O 3.081228 2.330623 3.676605 3.323201 4.065797 12 C 4.444509 3.691412 4.470799 4.436608 5.473796 13 H 4.627159 4.111155 4.051939 4.279263 5.702967 14 H 5.017484 4.314887 5.237839 5.024097 5.970701 15 H 4.963004 3.997937 5.060656 5.131384 5.981315 16 C 3.829641 4.578279 1.477749 2.448046 4.502472 17 O 4.408246 5.311781 2.434052 2.940585 4.939526 18 O 4.790521 5.317743 2.319647 3.575260 5.535320 19 C 6.147790 6.723377 3.679914 4.834875 6.850208 20 H 6.482021 6.965864 4.091305 5.148084 7.267882 21 H 6.768810 7.250085 4.305787 5.564666 7.477717 22 H 6.383821 7.142604 3.994117 5.003140 6.948434 6 7 8 9 10 6 H 0.000000 7 H 4.067222 0.000000 8 H 4.198711 3.127046 0.000000 9 C 2.162844 2.972812 3.844531 0.000000 10 O 2.916351 3.000748 4.738137 1.207390 0.000000 11 O 2.985413 3.751386 3.822698 1.376249 2.266029 12 C 4.294980 4.441980 4.899423 2.411167 2.694800 13 H 4.897342 4.053643 4.719287 2.832696 2.961914 14 H 4.829240 5.362803 5.291951 3.239169 3.702585 15 H 4.424932 4.805273 5.739442 2.591852 2.456955 16 C 5.645328 2.187583 2.687920 4.471360 4.766707 17 O 6.372371 3.330496 2.698114 5.322128 5.777730 18 O 6.357016 2.414485 4.011712 4.946356 4.907800 19 C 7.778853 3.866836 5.060203 6.299712 6.241042 20 H 8.043085 4.357397 5.279316 6.387928 6.361259 21 H 8.262226 4.234306 5.931065 6.758193 6.513915 22 H 8.196670 4.364982 5.054954 6.915011 6.985342 11 12 13 14 15 11 O 0.000000 12 C 1.453869 0.000000 13 H 2.074671 1.094245 0.000000 14 H 2.004461 1.095014 1.814479 0.000000 15 H 2.107494 1.095629 1.803346 1.815864 0.000000 16 C 4.661155 5.171279 4.490308 5.852466 5.855952 17 O 5.290302 5.803936 5.114046 6.314046 6.621397 18 O 5.259914 5.501703 4.682815 6.302457 6.013104 19 C 6.463481 6.528955 5.588121 7.240522 7.073673 20 H 6.336116 6.208718 5.193056 6.817874 6.802339 21 H 7.060969 7.053426 6.108871 7.848852 7.458701 22 H 7.065724 7.274559 6.376447 7.927914 7.901685 16 17 18 19 20 16 C 0.000000 17 O 1.210600 0.000000 18 O 1.377829 2.264379 0.000000 19 C 2.410126 2.684526 1.452828 0.000000 20 H 2.816118 2.915996 2.076737 1.093970 0.000000 21 H 3.243459 3.703027 2.002654 1.095187 1.814473 22 H 2.600894 2.470842 2.104864 1.095620 1.802495 21 22 21 H 0.000000 22 H 1.816231 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267158 2.082510 -0.041932 2 6 0 -2.304868 1.324430 -0.404387 3 6 0 0.804429 0.757482 -0.325501 4 6 0 0.038521 1.577028 0.403971 5 1 0 -1.344444 3.177801 -0.049984 6 1 0 -3.264052 1.749103 -0.715684 7 1 0 0.516967 0.373670 -1.310975 8 1 0 0.362874 1.940218 1.390986 9 6 0 -2.278960 -0.158273 -0.452235 10 8 0 -2.208657 -0.876757 -1.420031 11 8 0 -2.389430 -0.652159 0.827582 12 6 0 -2.379652 -2.098414 0.975853 13 1 0 -1.340037 -2.438183 0.942252 14 1 0 -2.826069 -2.243771 1.965115 15 1 0 -2.971246 -2.573224 0.185299 16 6 0 2.123152 0.314532 0.173004 17 8 0 2.725295 0.656403 1.166030 18 8 0 2.640183 -0.607089 -0.711137 19 6 0 3.938571 -1.170120 -0.382665 20 1 0 3.798609 -1.939226 0.382616 21 1 0 4.264824 -1.596668 -1.337154 22 1 0 4.619243 -0.387970 -0.028669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4083624 0.4803173 0.4207575 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 406.9646059785 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006601 -0.000336 -0.000200 Ang= 0.76 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) = -0.224160289124 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9943 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 0.000078579 -0.000728763 -0.000172820 2 6 0.000504079 -0.000047125 0.000145434 3 6 -0.000022667 -0.000118418 -0.000032431 4 6 -0.000140646 0.000368006 -0.000240832 5 1 -0.000086272 0.000325210 0.000128366 6 1 -0.000319142 0.000102115 -0.000059386 7 1 -0.000081317 -0.000196267 0.000044773 8 1 0.000006795 -0.000039906 0.000148386 9 6 0.000176939 0.000211980 0.000244071 10 8 -0.000000336 -0.000050467 -0.000119624 11 8 -0.000179994 0.000073710 -0.000078938 12 6 0.000052782 -0.000036594 -0.000034748 13 1 -0.000009457 -0.000033383 -0.000026499 14 1 0.000002324 0.000005174 0.000034188 15 1 0.000002171 0.000021075 0.000029665 16 6 0.000091590 0.000316055 -0.000058219 17 8 -0.000081845 -0.000186743 0.000113275 18 8 0.000024900 0.000064482 -0.000096611 19 6 -0.000016662 -0.000044429 0.000026156 20 1 0.000022150 -0.000005729 0.000035975 21 1 -0.000012173 -0.000009207 -0.000010458 22 1 -0.000011797 0.000009225 -0.000019722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728763 RMS 0.000164320 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 0.000359268 RMS 0.000092380 Search for a local minimum. Step number 9 out of a maximum of 93 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 2 3 4 5 6 7 8 9 DE= -1.15D-05 DEPred=-8.32D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6333D-01 Trust test= 1.38D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00438 0.00984 0.00992 0.01074 Eigenvalues --- 0.01906 0.01978 0.02063 0.02074 0.02140 Eigenvalues --- 0.02652 0.02929 0.03493 0.05061 0.05758 Eigenvalues --- 0.10253 0.10268 0.10908 0.10917 0.15782 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16020 0.16068 0.16136 0.18863 Eigenvalues --- 0.21965 0.22060 0.22193 0.24913 0.24968 Eigenvalues --- 0.24991 0.25003 0.25023 0.25079 0.33663 Eigenvalues --- 0.34062 0.34106 0.34136 0.34157 0.34216 Eigenvalues --- 0.34228 0.34308 0.34330 0.34378 0.34955 Eigenvalues --- 0.36368 0.37765 0.37913 0.44149 0.49435 Eigenvalues --- 0.49923 0.58232 0.67661 0.99808 1.01918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67231645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83475 -0.75677 -0.19234 0.06654 0.04782 Iteration 1 RMS(Cart)= 0.04811168 RMS(Int)= 0.00150404 Iteration 2 RMS(Cart)= 0.00172032 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52326 -0.00036 0.00092 -0.00007 0.00085 2.52411 R2 2.77677 -0.00027 0.00058 -0.00024 0.00034 2.77710 R3 2.07500 0.00035 -0.00200 -0.00001 -0.00201 2.07299 R4 2.06775 0.00033 -0.00169 0.00004 -0.00165 2.06610 R5 2.80379 -0.00019 0.00073 -0.00011 0.00062 2.80440 R6 2.52856 0.00001 0.00006 0.00016 0.00021 2.52878 R7 2.07104 0.00001 0.00067 0.00033 0.00099 2.07204 R8 2.79254 -0.00002 -0.00002 0.00009 0.00007 2.79261 R9 2.07982 0.00014 -0.00089 -0.00005 -0.00095 2.07888 R10 2.28164 0.00013 -0.00028 0.00000 -0.00028 2.28135 R11 2.60073 -0.00006 0.00007 -0.00005 0.00002 2.60075 R12 2.74741 0.00005 -0.00013 0.00010 -0.00003 2.74738 R13 2.06782 -0.00001 0.00008 0.00001 0.00009 2.06791 R14 2.06928 0.00002 -0.00001 0.00006 0.00005 2.06932 R15 2.07044 -0.00003 -0.00014 -0.00013 -0.00027 2.07017 R16 2.28770 0.00004 -0.00011 -0.00001 -0.00012 2.28758 R17 2.60372 0.00004 0.00009 0.00010 0.00019 2.60391 R18 2.74545 0.00001 -0.00011 0.00003 -0.00008 2.74537 R19 2.06730 0.00002 -0.00007 0.00001 -0.00006 2.06725 R20 2.06960 0.00001 0.00004 0.00005 0.00009 2.06969 R21 2.07042 -0.00001 -0.00018 -0.00011 -0.00029 2.07013 A1 2.18663 0.00005 -0.00069 0.00033 -0.00036 2.18627 A2 2.10555 0.00001 -0.00074 -0.00052 -0.00126 2.10429 A3 1.99096 -0.00005 0.00143 0.00018 0.00161 1.99258 A4 2.13903 0.00000 0.00014 -0.00004 0.00010 2.13913 A5 2.16826 -0.00003 -0.00064 -0.00011 -0.00075 2.16751 A6 1.97576 0.00003 0.00050 0.00017 0.00067 1.97642 A7 2.15865 0.00002 -0.00016 0.00006 -0.00010 2.15856 A8 2.10655 -0.00005 0.00066 -0.00002 0.00064 2.10719 A9 2.01798 0.00003 -0.00050 -0.00004 -0.00055 2.01743 A10 2.15782 -0.00003 0.00025 0.00028 0.00053 2.15835 A11 2.00479 0.00003 -0.00009 0.00011 0.00001 2.00480 A12 2.12039 0.00000 -0.00020 -0.00039 -0.00059 2.11979 A13 2.24150 0.00000 0.00048 0.00014 0.00061 2.24212 A14 1.90417 -0.00002 -0.00064 -0.00023 -0.00087 1.90330 A15 2.13710 0.00002 0.00019 0.00008 0.00028 2.13738 A16 2.03900 0.00000 -0.00065 -0.00024 -0.00089 2.03811 A17 1.88824 0.00006 0.00148 0.00105 0.00253 1.89077 A18 1.79409 -0.00002 -0.00056 -0.00039 -0.00095 1.79314 A19 1.93251 -0.00003 -0.00098 -0.00062 -0.00160 1.93091 A20 1.95395 -0.00001 -0.00009 -0.00003 -0.00012 1.95384 A21 1.93508 -0.00002 0.00022 -0.00006 0.00015 1.93524 A22 1.95434 0.00001 -0.00009 0.00005 -0.00003 1.95431 A23 2.26001 0.00002 0.00013 0.00009 0.00022 2.26023 A24 1.89536 -0.00005 0.00018 0.00004 0.00022 1.89558 A25 2.12776 0.00003 -0.00031 -0.00013 -0.00044 2.12732 A26 2.03701 -0.00003 -0.00053 -0.00026 -0.00080 2.03621 A27 1.89260 0.00005 0.00178 0.00109 0.00287 1.89547 A28 1.79274 -0.00002 -0.00070 -0.00035 -0.00104 1.79169 A29 1.93009 -0.00004 -0.00110 -0.00072 -0.00182 1.92827 A30 1.95408 0.00000 0.00005 0.00008 0.00013 1.95421 A31 1.93409 -0.00001 -0.00014 -0.00016 -0.00029 1.93380 A32 1.95472 0.00001 0.00011 0.00006 0.00017 1.95489 D1 3.12529 -0.00001 0.00158 -0.00067 0.00091 3.12620 D2 -0.03582 0.00000 0.00136 0.00078 0.00214 -0.03368 D3 -0.00536 -0.00001 0.00131 0.00032 0.00164 -0.00373 D4 3.11672 0.00000 0.00109 0.00177 0.00286 3.11958 D5 0.99368 -0.00012 -0.02623 -0.01799 -0.04422 0.94946 D6 -2.16875 -0.00003 -0.02868 -0.01814 -0.04682 -2.21556 D7 -2.15823 -0.00012 -0.02599 -0.01892 -0.04491 -2.20314 D8 0.96253 -0.00004 -0.02844 -0.01907 -0.04752 0.91502 D9 -1.82127 -0.00002 0.02016 0.01380 0.03397 -1.78731 D10 1.35093 0.00010 0.01899 0.01434 0.03333 1.38426 D11 1.30243 -0.00001 0.01996 0.01513 0.03509 1.33752 D12 -1.80855 0.00011 0.01879 0.01566 0.03445 -1.77410 D13 -0.02325 -0.00003 0.00274 -0.00004 0.00270 -0.02055 D14 3.14051 -0.00012 0.00534 0.00011 0.00546 -3.13722 D15 3.11536 0.00002 0.00076 -0.00008 0.00068 3.11604 D16 -0.00407 -0.00007 0.00337 0.00007 0.00344 -0.00064 D17 -0.10320 0.00015 -0.01570 -0.00199 -0.01770 -0.12090 D18 3.04933 -0.00001 -0.01632 -0.00156 -0.01788 3.03145 D19 3.03563 0.00020 -0.01753 -0.00203 -0.01956 3.01608 D20 -0.09503 0.00004 -0.01814 -0.00159 -0.01974 -0.11477 D21 -3.13973 -0.00007 0.00042 -0.00079 -0.00037 -3.14010 D22 0.03028 0.00004 -0.00067 -0.00030 -0.00097 0.02931 D23 1.41178 -0.00004 -0.02152 -0.01387 -0.03540 1.37638 D24 -2.80208 -0.00003 -0.02125 -0.01364 -0.03490 -2.83698 D25 -0.71206 -0.00004 -0.02214 -0.01409 -0.03623 -0.74829 D26 -3.13339 0.00008 -0.00089 -0.00096 -0.00184 -3.13523 D27 0.01815 -0.00006 -0.00145 -0.00056 -0.00201 0.01613 D28 1.37025 -0.00004 -0.02296 -0.01462 -0.03757 1.33268 D29 -2.84222 -0.00002 -0.02247 -0.01422 -0.03669 -2.87891 D30 -0.75368 -0.00004 -0.02325 -0.01468 -0.03793 -0.79160 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.196875 0.001800 NO RMS Displacement 0.048545 0.001200 NO Predicted change in Energy=-8.242282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511813 1.904463 0.093119 2 6 0 -2.355461 1.090976 -0.547658 3 6 0 0.748178 0.903791 -0.054166 4 6 0 -0.212724 1.508216 0.654385 5 1 0 -1.765069 2.960379 0.248904 6 1 0 -3.319448 1.430439 -0.936082 7 1 0 0.645020 0.633557 -1.111800 8 1 0 -0.068344 1.766661 1.713900 9 6 0 -2.083504 -0.341144 -0.825880 10 8 0 -1.736972 -0.851921 -1.863401 11 8 0 -2.325918 -1.074031 0.313507 12 6 0 -2.108847 -2.509029 0.227758 13 1 0 -1.034052 -2.699761 0.304625 14 1 0 -2.655059 -2.888289 1.097773 15 1 0 -2.509367 -2.904559 -0.712046 16 6 0 2.044157 0.562256 0.568445 17 8 0 2.469266 0.844634 1.666145 18 8 0 2.785123 -0.171146 -0.332546 19 6 0 4.098719 -0.609076 0.107084 20 1 0 3.974321 -1.455679 0.788622 21 1 0 4.579284 -0.905714 -0.831318 22 1 0 4.631471 0.211714 0.599554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335701 0.000000 3 C 2.476004 3.148197 0.000000 4 C 1.469580 2.492051 1.338172 0.000000 5 H 1.096980 2.116068 3.261566 2.164017 0.000000 6 H 2.133424 1.093334 4.195320 3.491041 2.482136 7 H 2.778302 3.087130 1.096475 2.149456 3.615819 8 H 2.174746 3.286654 2.130095 1.100096 2.539695 9 C 2.492818 1.484027 3.188076 3.018465 3.486634 10 O 3.387672 2.426635 3.540032 3.772642 4.358469 11 O 3.095605 2.330179 3.673830 3.354070 4.073720 12 C 4.455725 3.690816 4.459754 4.462683 5.480242 13 H 4.633775 4.103924 4.036169 4.301625 5.707423 14 H 5.028599 4.316451 5.223873 5.048845 5.976586 15 H 4.976957 4.001876 5.054497 5.158904 5.989567 16 C 3.830454 4.569667 1.477786 2.448619 4.512571 17 O 4.409835 5.314094 2.434155 2.942290 4.941107 18 O 4.790930 5.297624 2.319942 3.575105 5.554168 19 C 6.147857 6.706363 3.679796 4.834357 6.866232 20 H 6.470854 6.952498 4.084776 5.131670 7.261781 21 H 6.771495 7.222044 4.307627 5.567559 7.507621 22 H 6.392325 7.134873 3.998286 5.014993 6.970929 6 7 8 9 10 6 H 0.000000 7 H 4.047580 0.000000 8 H 4.207745 3.126882 0.000000 9 C 2.162917 2.911466 3.867065 0.000000 10 O 2.928023 2.906103 4.736916 1.207240 0.000000 11 O 2.970008 3.711311 3.889379 1.376259 2.266080 12 C 4.282463 4.387943 4.965258 2.410502 2.693928 13 H 4.880670 3.992061 4.782005 2.818238 2.934101 14 H 4.819688 5.308119 5.360901 3.242693 3.709209 15 H 4.415726 4.756914 5.802077 2.601041 2.477002 16 C 5.637871 2.187667 2.687995 4.449478 4.712823 17 O 6.373693 3.330076 2.700348 5.323906 5.747037 18 O 6.339962 2.415538 4.010649 4.896509 4.822480 19 C 7.763828 3.867538 5.058695 6.257962 6.164177 20 H 8.031398 4.365863 5.251929 6.367578 6.325869 21 H 8.237630 4.233965 5.934658 6.686667 6.400248 22 H 8.189053 4.358724 5.074238 6.886828 6.910466 11 12 13 14 15 11 O 0.000000 12 C 1.453853 0.000000 13 H 2.076533 1.094290 0.000000 14 H 2.003731 1.095039 1.814466 0.000000 15 H 2.106239 1.095487 1.803362 1.815746 0.000000 16 C 4.673326 5.176514 4.492853 5.853979 5.864558 17 O 5.338979 5.854496 5.166209 6.365254 6.670760 18 O 5.230231 5.452574 4.624497 6.246939 5.970527 19 C 6.444746 6.492939 5.545748 7.196512 7.043225 20 H 6.329645 6.199117 5.183223 6.789449 6.810982 21 H 7.001483 6.958689 6.001543 7.745173 7.366042 22 H 7.080976 7.278225 6.376663 7.934214 7.900824 16 17 18 19 20 16 C 0.000000 17 O 1.210538 0.000000 18 O 1.377931 2.264142 0.000000 19 C 2.409585 2.683107 1.452788 0.000000 20 H 2.801085 2.885598 2.078758 1.093940 0.000000 21 H 3.246713 3.708533 2.001844 1.095233 1.814565 22 H 2.611139 2.492656 2.103425 1.095467 1.802163 21 22 21 H 0.000000 22 H 1.816250 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273434 2.090984 -0.048900 2 6 0 -2.304499 1.319722 -0.404085 3 6 0 0.791075 0.752108 -0.324237 4 6 0 0.041413 1.601307 0.388204 5 1 0 -1.365739 3.184047 -0.056576 6 1 0 -3.269978 1.731964 -0.709515 7 1 0 0.483130 0.331444 -1.288846 8 1 0 0.388560 2.004597 1.351042 9 6 0 -2.260309 -0.162974 -0.448769 10 8 0 -2.154443 -0.882378 -1.412449 11 8 0 -2.400622 -0.655279 0.828743 12 6 0 -2.378888 -2.101130 0.979520 13 1 0 -1.337829 -2.435820 0.938914 14 1 0 -2.817249 -2.246997 1.972331 15 1 0 -2.973932 -2.580126 0.194295 16 6 0 2.119688 0.326261 0.162892 17 8 0 2.750806 0.717004 1.119140 18 8 0 2.606613 -0.647120 -0.682168 19 6 0 3.910548 -1.199472 -0.357741 20 1 0 3.796538 -1.895100 0.478805 21 1 0 4.190231 -1.713997 -1.283255 22 1 0 4.613877 -0.398653 -0.104629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4014461 0.4855556 0.4218552 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 407.2696492957 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006287 0.000036 0.000172 Ang= 0.72 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) = -0.224174293744 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9943 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 0.000164132 -0.001517248 -0.000301523 2 6 0.001000954 -0.000111340 0.000382332 3 6 0.000051202 -0.000090492 -0.000189805 4 6 -0.000305738 0.000625355 -0.000489692 5 1 -0.000104708 0.000787554 0.000169881 6 1 -0.000677602 0.000203509 -0.000165239 7 1 -0.000122505 -0.000275100 0.000151878 8 1 0.000017229 -0.000124388 0.000366054 9 6 0.000025193 0.000425523 0.000488786 10 8 0.000093695 -0.000141330 -0.000284647 11 8 -0.000173876 0.000093870 -0.000146623 12 6 0.000043447 -0.000075089 -0.000014780 13 1 -0.000019799 -0.000037994 -0.000052372 14 1 -0.000006388 0.000021909 0.000044285 15 1 0.000036209 0.000031941 0.000022546 16 6 0.000118109 0.000320190 -0.000139355 17 8 -0.000097295 -0.000175589 0.000206751 18 8 -0.000028549 0.000085145 -0.000084889 19 6 0.000008939 -0.000040755 0.000009498 20 1 0.000013426 -0.000013720 0.000050113 21 1 -0.000016675 -0.000001473 -0.000009991 22 1 -0.000019400 0.000009522 -0.000013207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517248 RMS 0.000317460 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 0.000806372 RMS 0.000173645 Search for a local minimum. Step number 10 out of a maximum of 93 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 10 DE= -1.40D-05 DEPred=-8.24D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5106D-01 Trust test= 1.70D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00269 0.00987 0.01006 0.01121 Eigenvalues --- 0.01904 0.01978 0.02062 0.02074 0.02142 Eigenvalues --- 0.02655 0.02934 0.03604 0.05060 0.05499 Eigenvalues --- 0.10264 0.10271 0.10906 0.10917 0.15783 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16067 0.16240 0.19333 Eigenvalues --- 0.22028 0.22065 0.22379 0.24943 0.24984 Eigenvalues --- 0.24994 0.25005 0.25045 0.25073 0.33668 Eigenvalues --- 0.34089 0.34112 0.34139 0.34167 0.34217 Eigenvalues --- 0.34228 0.34308 0.34329 0.34376 0.34955 Eigenvalues --- 0.36680 0.37780 0.37914 0.49107 0.49450 Eigenvalues --- 0.51434 0.58385 0.76659 0.99883 1.05255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.75122487D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.11467 -2.82957 0.40922 0.36926 -0.06358 Iteration 1 RMS(Cart)= 0.08365314 RMS(Int)= 0.00465364 Iteration 2 RMS(Cart)= 0.00561352 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52411 -0.00059 0.00084 0.00054 0.00137 2.52548 R2 2.77710 -0.00048 0.00011 -0.00008 0.00003 2.77714 R3 2.07299 0.00081 -0.00214 0.00017 -0.00197 2.07103 R4 2.06610 0.00072 -0.00167 0.00014 -0.00153 2.06457 R5 2.80440 -0.00032 0.00054 0.00021 0.00076 2.80516 R6 2.52878 0.00003 0.00035 0.00021 0.00057 2.52934 R7 2.07204 -0.00007 0.00141 0.00040 0.00181 2.07385 R8 2.79261 -0.00005 0.00012 -0.00009 0.00003 2.79264 R9 2.07888 0.00033 -0.00107 -0.00002 -0.00109 2.07779 R10 2.28135 0.00033 -0.00030 0.00010 -0.00020 2.28115 R11 2.60075 -0.00012 -0.00005 -0.00019 -0.00023 2.60052 R12 2.74738 0.00007 0.00006 -0.00007 -0.00001 2.74737 R13 2.06791 -0.00002 0.00010 0.00003 0.00012 2.06803 R14 2.06932 0.00003 0.00012 0.00003 0.00015 2.06947 R15 2.07017 -0.00004 -0.00043 -0.00019 -0.00061 2.06956 R16 2.28758 0.00011 -0.00015 -0.00002 -0.00017 2.28741 R17 2.60391 -0.00001 0.00034 -0.00003 0.00031 2.60422 R18 2.74537 0.00001 -0.00007 -0.00011 -0.00018 2.74520 R19 2.06725 0.00004 -0.00004 0.00003 -0.00002 2.06723 R20 2.06969 0.00000 0.00014 0.00000 0.00014 2.06983 R21 2.07013 -0.00001 -0.00042 -0.00016 -0.00058 2.06955 A1 2.18627 0.00020 -0.00005 0.00127 0.00122 2.18748 A2 2.10429 0.00000 -0.00188 -0.00103 -0.00291 2.10138 A3 1.99258 -0.00020 0.00192 -0.00022 0.00170 1.99428 A4 2.13913 -0.00001 0.00003 -0.00026 -0.00023 2.13889 A5 2.16751 0.00000 -0.00083 0.00029 -0.00054 2.16696 A6 1.97642 0.00001 0.00084 -0.00004 0.00080 1.97722 A7 2.15856 0.00008 -0.00005 0.00030 0.00025 2.15880 A8 2.10719 -0.00017 0.00072 -0.00023 0.00049 2.10768 A9 2.01743 0.00009 -0.00067 -0.00007 -0.00075 2.01669 A10 2.15835 0.00001 0.00077 0.00094 0.00172 2.16007 A11 2.00480 0.00005 0.00014 0.00004 0.00018 2.00498 A12 2.11979 -0.00006 -0.00097 -0.00099 -0.00196 2.11783 A13 2.24212 -0.00001 0.00081 0.00037 0.00118 2.24330 A14 1.90330 0.00002 -0.00122 -0.00024 -0.00146 1.90183 A15 2.13738 -0.00001 0.00040 -0.00008 0.00032 2.13770 A16 2.03811 0.00000 -0.00118 -0.00052 -0.00170 2.03641 A17 1.89077 0.00007 0.00370 0.00129 0.00499 1.89576 A18 1.79314 -0.00004 -0.00137 -0.00056 -0.00193 1.79121 A19 1.93091 -0.00003 -0.00231 -0.00104 -0.00335 1.92756 A20 1.95384 0.00001 -0.00020 0.00010 -0.00009 1.95375 A21 1.93524 -0.00005 0.00017 -0.00004 0.00013 1.93537 A22 1.95431 0.00004 -0.00002 0.00023 0.00021 1.95451 A23 2.26023 -0.00001 0.00040 0.00005 0.00044 2.26067 A24 1.89558 -0.00006 0.00020 0.00007 0.00027 1.89585 A25 2.12732 0.00007 -0.00059 -0.00010 -0.00069 2.12663 A26 2.03621 -0.00004 -0.00111 -0.00046 -0.00157 2.03464 A27 1.89547 0.00004 0.00407 0.00135 0.00542 1.90089 A28 1.79169 -0.00002 -0.00141 -0.00044 -0.00186 1.78984 A29 1.92827 -0.00004 -0.00261 -0.00111 -0.00372 1.92455 A30 1.95421 0.00002 0.00021 0.00020 0.00041 1.95462 A31 1.93380 -0.00001 -0.00045 -0.00012 -0.00057 1.93323 A32 1.95489 0.00001 0.00022 0.00011 0.00033 1.95522 D1 3.12620 -0.00001 0.00078 0.00288 0.00366 3.12986 D2 -0.03368 -0.00001 0.00335 0.00170 0.00506 -0.02862 D3 -0.00373 -0.00003 0.00225 0.00079 0.00304 -0.00069 D4 3.11958 -0.00003 0.00483 -0.00039 0.00444 3.12402 D5 0.94946 -0.00013 -0.06562 -0.02222 -0.08784 0.86162 D6 -2.21556 0.00001 -0.06801 -0.02281 -0.09082 -2.30639 D7 -2.20314 -0.00011 -0.06703 -0.02025 -0.08728 -2.29043 D8 0.91502 0.00003 -0.06943 -0.02084 -0.09027 0.82475 D9 -1.78731 0.00001 0.04925 0.02580 0.07504 -1.71226 D10 1.38426 0.00013 0.04946 0.02384 0.07329 1.45756 D11 1.33752 0.00002 0.05160 0.02471 0.07632 1.41383 D12 -1.77410 0.00013 0.05182 0.02275 0.07457 -1.69953 D13 -0.02055 -0.00006 0.00280 0.00064 0.00344 -0.01711 D14 -3.13722 -0.00021 0.00533 0.00125 0.00657 -3.13065 D15 3.11604 0.00004 0.00091 0.00001 0.00092 3.11696 D16 -0.00064 -0.00011 0.00344 0.00061 0.00406 0.00342 D17 -0.12090 0.00015 -0.01514 0.00399 -0.01115 -0.13204 D18 3.03145 -0.00002 -0.01489 0.00177 -0.01312 3.01832 D19 3.01608 0.00025 -0.01687 0.00341 -0.01347 3.00261 D20 -0.11477 0.00007 -0.01663 0.00118 -0.01544 -0.13021 D21 -3.14010 -0.00007 -0.00149 0.00022 -0.00127 -3.14137 D22 0.02931 0.00004 -0.00130 -0.00161 -0.00291 0.02640 D23 1.37638 -0.00005 -0.05087 -0.01833 -0.06920 1.30718 D24 -2.83698 -0.00002 -0.05015 -0.01792 -0.06808 -2.90506 D25 -0.74829 -0.00002 -0.05204 -0.01847 -0.07050 -0.81880 D26 -3.13523 0.00009 -0.00287 -0.00006 -0.00294 -3.13817 D27 0.01613 -0.00007 -0.00266 -0.00209 -0.00474 0.01139 D28 1.33268 -0.00004 -0.05376 -0.01924 -0.07300 1.25968 D29 -2.87891 -0.00001 -0.05245 -0.01863 -0.07108 -2.95000 D30 -0.79160 -0.00003 -0.05420 -0.01927 -0.07347 -0.86507 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.314269 0.001800 NO RMS Displacement 0.085571 0.001200 NO Predicted change in Energy=-1.093514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521370 1.915050 0.124918 2 6 0 -2.350735 1.087284 -0.517729 3 6 0 0.731002 0.896063 -0.036575 4 6 0 -0.204129 1.548961 0.663967 5 1 0 -1.804315 2.959605 0.297923 6 1 0 -3.326746 1.406036 -0.891105 7 1 0 0.592560 0.561337 -1.072505 8 1 0 -0.020254 1.875757 1.697572 9 6 0 -2.044151 -0.334266 -0.815605 10 8 0 -1.627517 -0.814646 -1.841675 11 8 0 -2.346261 -1.097871 0.288654 12 6 0 -2.107570 -2.527763 0.178610 13 1 0 -1.030117 -2.708134 0.243231 14 1 0 -2.642143 -2.927263 1.046890 15 1 0 -2.511897 -2.911598 -0.764032 16 6 0 2.046516 0.588244 0.562235 17 8 0 2.514044 0.945563 1.620027 18 8 0 2.748034 -0.218413 -0.307432 19 6 0 4.074691 -0.631730 0.116211 20 1 0 3.977084 -1.368746 0.918685 21 1 0 4.489691 -1.072018 -0.796815 22 1 0 4.652543 0.235286 0.453476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336427 0.000000 3 C 2.477417 3.124929 0.000000 4 C 1.469598 2.493485 1.338472 0.000000 5 H 1.095940 2.114107 3.286020 2.164370 0.000000 6 H 2.133256 1.092525 4.177992 3.491334 2.478944 7 H 2.781198 3.040951 1.097433 2.150686 3.657154 8 H 2.174427 3.310648 2.128721 1.099521 2.513288 9 C 2.493452 1.484428 3.134019 3.020158 3.485262 10 O 3.366006 2.427594 3.427467 3.727052 4.342132 11 O 3.128090 2.329201 3.681182 3.425684 4.093520 12 C 4.481640 3.689523 4.452682 4.525300 5.497036 13 H 4.650715 4.090023 4.021202 4.356849 5.720632 14 H 5.055112 4.318512 5.212468 5.111470 5.993173 15 H 5.006786 4.009700 5.054094 5.221261 6.008281 16 C 3.831641 4.555346 1.477803 2.449231 4.530134 17 O 4.411329 5.315652 2.434341 2.943910 4.944951 18 O 4.792327 5.267496 2.320309 3.575261 5.584812 19 C 6.148338 6.681540 3.679367 4.833606 6.891546 20 H 6.453401 6.938059 4.071723 5.104943 7.248762 21 H 6.775324 7.178572 4.310342 5.570939 7.554267 22 H 6.406774 7.121449 4.006901 5.035605 7.009787 6 7 8 9 10 6 H 0.000000 7 H 4.013401 0.000000 8 H 4.225491 3.126751 0.000000 9 C 2.163192 2.796488 3.911064 0.000000 10 O 2.953369 2.722810 4.727350 1.207132 0.000000 11 O 2.936449 3.639010 4.029618 1.376137 2.266078 12 C 4.255050 4.289350 5.104421 2.409132 2.691983 13 H 4.846402 3.879907 4.913958 2.790099 2.879065 14 H 4.796039 5.208212 5.510598 3.248095 3.719735 15 H 4.395690 4.668414 5.931825 2.619940 2.518064 16 C 5.626093 2.187941 2.686674 4.413958 4.609274 17 O 6.374374 3.330084 2.700730 5.324228 5.677521 18 O 6.315256 2.416488 4.008617 4.820446 4.674916 19 C 7.742638 3.868034 5.055370 6.196530 6.031745 20 H 8.020018 4.375507 5.206936 6.350842 6.272016 21 H 8.200386 4.234558 5.937251 6.575388 6.211136 22 H 8.176039 4.349527 5.106266 6.839639 6.768252 11 12 13 14 15 11 O 0.000000 12 C 1.453847 0.000000 13 H 2.080203 1.094356 0.000000 14 H 2.002285 1.095116 1.814528 0.000000 15 H 2.103613 1.095164 1.803233 1.815668 0.000000 16 C 4.713207 5.207024 4.520348 5.880239 5.898051 17 O 5.437899 5.958271 5.273153 6.474066 6.769159 18 O 5.203903 5.398724 4.558109 6.182723 5.926938 19 C 6.440159 6.466775 5.512409 7.159015 7.025366 20 H 6.360425 6.238112 5.227070 6.801439 6.878867 21 H 6.921644 6.826016 5.850372 7.596331 7.239293 22 H 7.126551 7.308154 6.403167 7.972847 7.919243 16 17 18 19 20 16 C 0.000000 17 O 1.210447 0.000000 18 O 1.378094 2.263778 0.000000 19 C 2.408478 2.680473 1.452695 0.000000 20 H 2.771996 2.826375 2.082593 1.093931 0.000000 21 H 3.251552 3.716845 2.000377 1.095306 1.814870 22 H 2.632068 2.537422 2.100471 1.095161 1.801550 21 22 21 H 0.000000 22 H 1.816258 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274584 2.107827 -0.054180 2 6 0 -2.297154 1.319329 -0.398649 3 6 0 0.771528 0.735295 -0.313364 4 6 0 0.055271 1.641586 0.362741 5 1 0 -1.389175 3.197755 -0.057274 6 1 0 -3.272161 1.715576 -0.691836 7 1 0 0.423499 0.246810 -1.232394 8 1 0 0.446342 2.114814 1.274917 9 6 0 -2.228198 -0.162794 -0.444314 10 8 0 -2.050335 -0.878217 -1.400192 11 8 0 -2.440603 -0.659642 0.821300 12 6 0 -2.408348 -2.105630 0.968786 13 1 0 -1.366977 -2.438592 0.920858 14 1 0 -2.840149 -2.254474 1.964111 15 1 0 -3.007455 -2.583358 0.186333 16 6 0 2.116951 0.336602 0.150085 17 8 0 2.793345 0.799222 1.040958 18 8 0 2.557294 -0.712543 -0.627435 19 6 0 3.871400 -1.246759 -0.314288 20 1 0 3.812988 -1.803852 0.625351 21 1 0 4.071325 -1.902783 -1.168313 22 1 0 4.602951 -0.435188 -0.239694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3940608 0.4928383 0.4222772 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 407.6852551905 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008251 0.001255 0.001722 Ang= 0.98 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) = -0.224199744984 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9943 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 0.000323326 -0.002385028 -0.000604631 2 6 0.001541282 -0.000090927 0.000613330 3 6 0.000130592 0.000010483 -0.000337843 4 6 -0.000580337 0.000771018 -0.000768196 5 1 -0.000149788 0.001249515 0.000210620 6 1 -0.001046679 0.000267628 -0.000169622 7 1 -0.000103860 -0.000289261 0.000235068 8 1 0.000050473 -0.000190384 0.000628723 9 6 -0.000294689 0.000719378 0.000846809 10 8 0.000273862 -0.000248357 -0.000490475 11 8 -0.000156036 0.000133384 -0.000260679 12 6 0.000006644 -0.000143279 0.000062122 13 1 -0.000021709 -0.000039329 -0.000081800 14 1 -0.000012289 0.000022242 0.000047803 15 1 0.000071197 0.000030070 -0.000004013 16 6 0.000106102 0.000191335 -0.000266125 17 8 -0.000073314 -0.000083340 0.000345976 18 8 -0.000109835 0.000137953 -0.000020877 19 6 0.000062998 -0.000064352 -0.000052052 20 1 -0.000002436 -0.000022389 0.000071002 21 1 0.000000528 0.000004818 -0.000001191 22 1 -0.000016033 0.000018822 -0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385028 RMS 0.000494348 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 0.001262850 RMS 0.000274148 Search for a local minimum. Step number 11 out of a maximum of 93 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 8 9 10 11 DE= -2.55D-05 DEPred=-1.09D-05 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7631D-01 Trust test= 2.33D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00206 0.00987 0.01008 0.01342 Eigenvalues --- 0.01906 0.01978 0.02067 0.02074 0.02161 Eigenvalues --- 0.02662 0.02933 0.03547 0.05055 0.05382 Eigenvalues --- 0.10261 0.10280 0.10907 0.10920 0.15780 Eigenvalues --- 0.15994 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16024 0.16067 0.16233 0.20021 Eigenvalues --- 0.22038 0.22134 0.22793 0.24941 0.24987 Eigenvalues --- 0.25002 0.25025 0.25065 0.25166 0.33673 Eigenvalues --- 0.34093 0.34114 0.34139 0.34178 0.34217 Eigenvalues --- 0.34228 0.34308 0.34329 0.34379 0.34960 Eigenvalues --- 0.36770 0.37779 0.37920 0.49262 0.49534 Eigenvalues --- 0.52388 0.58468 0.80619 0.99929 1.08952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.56282939D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89191 -3.39399 0.56669 3.77273 -1.83735 Iteration 1 RMS(Cart)= 0.08409676 RMS(Int)= 0.00379467 Iteration 2 RMS(Cart)= 0.00502353 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52548 -0.00090 -0.00165 0.00054 -0.00110 2.52438 R2 2.77714 -0.00066 -0.00099 0.00037 -0.00062 2.77651 R3 2.07103 0.00126 0.00378 -0.00079 0.00299 2.07402 R4 2.06457 0.00107 0.00310 -0.00067 0.00243 2.06701 R5 2.80516 -0.00051 -0.00147 0.00038 -0.00109 2.80407 R6 2.52934 0.00006 0.00011 -0.00033 -0.00022 2.52912 R7 2.07385 -0.00012 -0.00140 0.00059 -0.00081 2.07304 R8 2.79264 -0.00004 0.00018 -0.00030 -0.00012 2.79252 R9 2.07779 0.00054 0.00172 -0.00031 0.00140 2.07920 R10 2.28115 0.00061 0.00065 -0.00003 0.00062 2.28177 R11 2.60052 -0.00017 -0.00018 -0.00008 -0.00026 2.60026 R12 2.74737 0.00013 0.00026 -0.00006 0.00020 2.74757 R13 2.06803 -0.00002 -0.00011 0.00006 -0.00005 2.06799 R14 2.06947 0.00004 -0.00004 0.00004 0.00000 2.06947 R15 2.06956 -0.00003 0.00037 -0.00010 0.00027 2.06983 R16 2.28741 0.00025 0.00019 0.00000 0.00020 2.28761 R17 2.60422 -0.00007 -0.00024 0.00008 -0.00015 2.60407 R18 2.74520 0.00006 0.00021 -0.00006 0.00015 2.74534 R19 2.06723 0.00007 0.00015 0.00004 0.00019 2.06742 R20 2.06983 0.00000 -0.00015 0.00002 -0.00014 2.06969 R21 2.06955 0.00001 0.00040 -0.00005 0.00035 2.06991 A1 2.18748 0.00054 0.00250 0.00059 0.00310 2.19058 A2 2.10138 -0.00010 0.00098 -0.00099 -0.00001 2.10137 A3 1.99428 -0.00044 -0.00349 0.00039 -0.00310 1.99118 A4 2.13889 -0.00007 -0.00064 -0.00031 -0.00095 2.13795 A5 2.16696 0.00010 0.00208 0.00012 0.00220 2.16916 A6 1.97722 -0.00003 -0.00143 0.00020 -0.00122 1.97600 A7 2.15880 0.00019 0.00050 0.00042 0.00092 2.15972 A8 2.10768 -0.00035 -0.00137 0.00014 -0.00123 2.10644 A9 2.01669 0.00016 0.00088 -0.00055 0.00033 2.01701 A10 2.16007 0.00023 0.00011 0.00096 0.00106 2.16114 A11 2.00498 -0.00001 -0.00015 -0.00033 -0.00048 2.00449 A12 2.11783 -0.00022 0.00009 -0.00060 -0.00052 2.11731 A13 2.24330 -0.00002 -0.00112 0.00063 -0.00050 2.24280 A14 1.90183 0.00007 0.00161 -0.00079 0.00082 1.90265 A15 2.13770 -0.00006 -0.00046 0.00010 -0.00036 2.13734 A16 2.03641 0.00008 0.00159 -0.00015 0.00144 2.03784 A17 1.89576 0.00007 -0.00358 0.00072 -0.00287 1.89289 A18 1.79121 -0.00004 0.00143 -0.00002 0.00141 1.79262 A19 1.92756 -0.00003 0.00222 -0.00069 0.00153 1.92909 A20 1.95375 0.00003 0.00018 -0.00017 0.00001 1.95376 A21 1.93537 -0.00008 -0.00038 0.00031 -0.00008 1.93529 A22 1.95451 0.00006 0.00017 -0.00016 0.00003 1.95454 A23 2.26067 -0.00008 -0.00034 0.00023 -0.00011 2.26056 A24 1.89585 -0.00005 -0.00025 -0.00019 -0.00044 1.89541 A25 2.12663 0.00012 0.00060 -0.00003 0.00057 2.12720 A26 2.03464 0.00002 0.00141 -0.00013 0.00128 2.03592 A27 1.90089 0.00001 -0.00421 0.00075 -0.00346 1.89743 A28 1.78984 0.00001 0.00183 -0.00006 0.00178 1.79161 A29 1.92455 -0.00005 0.00243 -0.00061 0.00182 1.92638 A30 1.95462 0.00002 -0.00010 0.00000 -0.00010 1.95453 A31 1.93323 0.00000 0.00038 0.00000 0.00038 1.93361 A32 1.95522 0.00001 -0.00034 -0.00008 -0.00041 1.95481 D1 3.12986 -0.00006 -0.00260 0.00154 -0.00106 3.12880 D2 -0.02862 -0.00001 -0.00185 0.00294 0.00109 -0.02753 D3 -0.00069 -0.00004 -0.00174 0.00217 0.00044 -0.00025 D4 3.12402 0.00002 -0.00099 0.00357 0.00258 3.12660 D5 0.86162 0.00001 0.06606 -0.00652 0.05953 0.92116 D6 -2.30639 0.00016 0.06739 -0.00505 0.06234 -2.24405 D7 -2.29043 -0.00001 0.06527 -0.00713 0.05814 -2.23229 D8 0.82475 0.00014 0.06660 -0.00566 0.06094 0.88570 D9 -1.71226 0.00005 -0.04085 0.01485 -0.02600 -1.73827 D10 1.45756 0.00016 -0.04138 0.01726 -0.02412 1.43343 D11 1.41383 0.00010 -0.04016 0.01612 -0.02404 1.38980 D12 -1.69953 0.00021 -0.04070 0.01854 -0.02216 -1.72169 D13 -0.01711 -0.00007 -0.00538 0.00324 -0.00214 -0.01926 D14 -3.13065 -0.00024 -0.00680 0.00167 -0.00513 -3.13577 D15 3.11696 0.00005 -0.00470 0.00441 -0.00030 3.11666 D16 0.00342 -0.00012 -0.00612 0.00283 -0.00328 0.00014 D17 -0.13204 0.00014 0.04781 0.01021 0.05802 -0.07403 D18 3.01832 -0.00001 0.04591 0.00984 0.05575 3.07407 D19 3.00261 0.00025 0.04844 0.01129 0.05972 3.06234 D20 -0.13021 0.00010 0.04654 0.01092 0.05746 -0.07275 D21 -3.14137 -0.00007 0.00044 -0.00158 -0.00114 3.14067 D22 0.02640 0.00003 -0.00004 0.00064 0.00061 0.02701 D23 1.30718 -0.00006 0.05012 -0.01179 0.03833 1.34551 D24 -2.90506 -0.00001 0.04946 -0.01168 0.03779 -2.86726 D25 -0.81880 0.00002 0.05155 -0.01220 0.03933 -0.77947 D26 -3.13817 0.00008 0.00321 -0.00023 0.00299 -3.13518 D27 0.01139 -0.00006 0.00149 -0.00056 0.00093 0.01232 D28 1.25968 -0.00004 0.05364 -0.01215 0.04150 1.30117 D29 -2.95000 0.00000 0.05259 -0.01184 0.04076 -2.90924 D30 -0.86507 -0.00001 0.05439 -0.01225 0.04211 -0.82296 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.351492 0.001800 NO RMS Displacement 0.086543 0.001200 NO Predicted change in Energy=-5.131166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500644 1.899003 0.096608 2 6 0 -2.344739 1.083159 -0.540870 3 6 0 0.756276 0.886902 -0.048558 4 6 0 -0.196579 1.512815 0.652507 5 1 0 -1.760202 2.953664 0.254338 6 1 0 -3.311117 1.421499 -0.925665 7 1 0 0.644137 0.589164 -1.098416 8 1 0 -0.039087 1.798225 1.703372 9 6 0 -2.074396 -0.349527 -0.816800 10 8 0 -1.685965 -0.857528 -1.841016 11 8 0 -2.375856 -1.086810 0.305211 12 6 0 -2.172211 -2.523817 0.218489 13 1 0 -1.100956 -2.728000 0.309505 14 1 0 -2.734970 -2.899315 1.079640 15 1 0 -2.564430 -2.910901 -0.728097 16 6 0 2.056471 0.558320 0.572115 17 8 0 2.474699 0.831622 1.674761 18 8 0 2.809462 -0.153972 -0.335942 19 6 0 4.128941 -0.576663 0.100927 20 1 0 4.016873 -1.411894 0.798590 21 1 0 4.604192 -0.886016 -0.836074 22 1 0 4.659060 0.256810 0.574301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335843 0.000000 3 C 2.477723 3.145979 0.000000 4 C 1.469268 2.494663 1.338354 0.000000 5 H 1.097524 2.114906 3.270461 2.163216 0.000000 6 H 2.133276 1.093813 4.195092 3.492751 2.478966 7 H 2.782776 3.080303 1.097007 2.150736 3.633407 8 H 2.174395 3.296054 2.128937 1.100264 2.529224 9 C 2.493872 1.483851 3.183027 3.025455 3.486707 10 O 3.374492 2.427062 3.495781 3.748927 4.349851 11 O 3.118427 2.329289 3.718997 3.409972 4.087425 12 C 4.475175 3.690077 4.503372 4.515073 5.493071 13 H 4.649111 4.098179 4.079833 4.349719 5.720048 14 H 5.051116 4.317225 5.272293 5.108107 5.990714 15 H 4.994693 4.004477 5.090400 5.204041 6.000423 16 C 3.831006 4.569994 1.477738 2.448215 4.517261 17 O 4.408312 5.310299 2.434309 2.940196 4.945204 18 O 4.793622 5.304552 2.319823 3.576519 5.557666 19 C 6.149891 6.713824 3.679570 4.835315 6.867950 20 H 6.472852 6.963444 4.078433 5.131124 7.261467 21 H 6.774603 7.228585 4.309278 5.569351 7.512500 22 H 6.392725 7.140004 4.002085 5.016063 6.970101 6 7 8 9 10 6 H 0.000000 7 H 4.045573 0.000000 8 H 4.214254 3.127082 0.000000 9 C 2.162837 2.889788 3.886720 0.000000 10 O 2.944987 2.841435 4.725243 1.207461 0.000000 11 O 2.946419 3.728192 3.967212 1.375999 2.266012 12 C 4.262829 4.399626 5.043327 2.410172 2.693421 13 H 4.860946 4.003894 4.853571 2.805937 2.909577 14 H 4.798190 5.322760 5.451946 3.245653 3.714773 15 H 4.400711 4.762614 5.870713 2.609336 2.495321 16 C 5.639098 2.187764 2.684860 4.451667 4.672650 17 O 6.370701 3.331704 2.693373 5.319517 5.703073 18 O 6.347547 2.412933 4.010500 4.911368 4.792609 19 C 7.771808 3.865415 5.057705 6.274966 6.137032 20 H 8.043669 4.356399 5.251125 6.390749 6.308503 21 H 8.245288 4.234031 5.934137 6.700130 6.369992 22 H 8.193297 4.362114 5.071819 6.902336 6.880033 11 12 13 14 15 11 O 0.000000 12 C 1.453954 0.000000 13 H 2.078195 1.094332 0.000000 14 H 2.003467 1.095115 1.814513 0.000000 15 H 2.104898 1.095306 1.803281 1.815800 0.000000 16 C 4.735315 5.244652 4.564889 5.930491 5.922733 17 O 5.392952 5.913837 5.226868 6.435426 6.721088 18 O 5.307427 5.544423 4.725843 6.346771 6.052533 19 C 6.527967 6.596192 5.658938 7.312035 7.137027 20 H 6.419976 6.314876 5.306931 6.919451 6.920357 21 H 7.075586 7.050826 6.103604 7.847715 7.449897 22 H 7.167131 7.384088 6.492842 8.055319 7.994338 16 17 18 19 20 16 C 0.000000 17 O 1.210553 0.000000 18 O 1.378014 2.264153 0.000000 19 C 2.409426 2.682673 1.452773 0.000000 20 H 2.788585 2.859955 2.080234 1.094030 0.000000 21 H 3.249613 3.713397 2.001769 1.095233 1.814833 22 H 2.619996 2.512540 2.101975 1.095348 1.802022 21 22 21 H 0.000000 22 H 1.816100 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250724 2.096494 -0.058398 2 6 0 -2.285613 1.330912 -0.415280 3 6 0 0.801071 0.731371 -0.314693 4 6 0 0.062986 1.605584 0.379694 5 1 0 -1.340715 3.190302 -0.065047 6 1 0 -3.247944 1.749928 -0.723131 7 1 0 0.484743 0.287694 -1.266803 8 1 0 0.422224 2.030271 1.328994 9 6 0 -2.253672 -0.152056 -0.455278 10 8 0 -2.103831 -0.875222 -1.410547 11 8 0 -2.466718 -0.639432 0.813757 12 6 0 -2.470429 -2.085209 0.967699 13 1 0 -1.434682 -2.438055 0.950689 14 1 0 -2.933113 -2.221637 1.950851 15 1 0 -3.056073 -2.554897 0.170135 16 6 0 2.128905 0.307748 0.176333 17 8 0 2.749909 0.687999 1.143391 18 8 0 2.627066 -0.652879 -0.676869 19 6 0 3.932070 -1.201200 -0.349981 20 1 0 3.823760 -1.883092 0.498661 21 1 0 4.206909 -1.730348 -1.268677 22 1 0 4.635918 -0.395749 -0.114112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4082351 0.4805033 0.4185402 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 406.8590284908 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008182 0.002358 0.001856 Ang= -1.00 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) = -0.224215392866 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9943 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 0.000081914 -0.001304604 -0.000414646 2 6 0.000885207 0.000019603 0.000576491 3 6 -0.000133248 0.000054177 -0.000377663 4 6 -0.000356813 0.000280825 -0.000456551 5 1 0.000003040 0.000683954 0.000026182 6 1 -0.000536872 0.000138317 -0.000041259 7 1 -0.000213257 -0.000174883 0.000258617 8 1 -0.000032632 -0.000122660 0.000382885 9 6 0.000317679 0.000339778 0.000090133 10 8 0.000073664 -0.000052538 -0.000037500 11 8 -0.000208100 0.000072911 -0.000014853 12 6 0.000070265 -0.000036069 -0.000037637 13 1 -0.000038485 -0.000043412 -0.000055108 14 1 -0.000000607 0.000077090 0.000026413 15 1 0.000045172 0.000002398 0.000002582 16 6 0.000128467 -0.000060039 -0.000077281 17 8 -0.000010651 -0.000009924 0.000146644 18 8 -0.000015989 0.000146778 -0.000106208 19 6 -0.000007330 0.000002584 0.000097608 20 1 0.000031202 -0.000004739 0.000028015 21 1 -0.000076062 -0.000000089 -0.000018854 22 1 -0.000006563 -0.000009458 0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304604 RMS 0.000276950 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 0.000943569 RMS 0.000209245 Search for a local minimum. Step number 12 out of a maximum of 93 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 6 7 8 9 10 11 12 DE= -1.56D-05 DEPred=-5.13D-05 R= 3.05D-01 Trust test= 3.05D-01 RLast= 2.00D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00110 0.00907 0.00988 0.01033 Eigenvalues --- 0.01910 0.01984 0.02073 0.02076 0.02213 Eigenvalues --- 0.02653 0.03128 0.03748 0.05111 0.05790 Eigenvalues --- 0.10259 0.10274 0.10908 0.10918 0.15766 Eigenvalues --- 0.15990 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16034 0.16090 0.16222 0.21475 Eigenvalues --- 0.21751 0.22051 0.24115 0.24950 0.24967 Eigenvalues --- 0.25003 0.25026 0.25082 0.26297 0.33708 Eigenvalues --- 0.34098 0.34123 0.34126 0.34214 0.34226 Eigenvalues --- 0.34297 0.34328 0.34344 0.34417 0.35159 Eigenvalues --- 0.36240 0.37810 0.37920 0.47329 0.49761 Eigenvalues --- 0.50177 0.58158 0.97020 1.01211 1.05674 Eigenvalue 1 is 4.90D-05 Eigenvector: D11 D12 D9 D10 D30 1 -0.33366 -0.32803 -0.32037 -0.31474 0.23967 D28 D8 D6 D29 D25 1 0.23905 0.23790 0.23437 0.23200 0.23192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.53256533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89152 2.75503 -7.85982 3.85398 0.35929 Iteration 1 RMS(Cart)= 0.12942408 RMS(Int)= 0.00520655 Iteration 2 RMS(Cart)= 0.00767003 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52438 -0.00094 0.00006 -0.00046 -0.00040 2.52397 R2 2.77651 -0.00069 -0.00210 -0.00099 -0.00308 2.77343 R3 2.07402 0.00066 0.00476 -0.00125 0.00351 2.07753 R4 2.06701 0.00053 0.00421 -0.00149 0.00272 2.06973 R5 2.80407 -0.00030 -0.00112 -0.00026 -0.00137 2.80270 R6 2.52912 -0.00017 0.00094 -0.00005 0.00089 2.53001 R7 2.07304 -0.00018 0.00142 0.00135 0.00277 2.07581 R8 2.79252 0.00005 -0.00027 0.00059 0.00031 2.79283 R9 2.07920 0.00033 0.00163 -0.00020 0.00144 2.08063 R10 2.28177 0.00008 0.00113 -0.00001 0.00112 2.28289 R11 2.60026 -0.00007 -0.00119 -0.00020 -0.00140 2.59887 R12 2.74757 0.00001 0.00032 0.00033 0.00066 2.74823 R13 2.06799 -0.00003 0.00003 0.00013 0.00016 2.06815 R14 2.06947 -0.00001 0.00033 0.00001 0.00034 2.06981 R15 2.06983 -0.00002 -0.00080 -0.00024 -0.00104 2.06879 R16 2.28761 0.00013 0.00009 0.00017 0.00026 2.28787 R17 2.60407 -0.00011 0.00015 -0.00004 0.00012 2.60418 R18 2.74534 -0.00002 -0.00014 0.00015 0.00001 2.74535 R19 2.06742 0.00002 0.00038 0.00009 0.00047 2.06789 R20 2.06969 -0.00002 -0.00001 0.00001 0.00000 2.06969 R21 2.06991 -0.00001 -0.00050 -0.00030 -0.00080 2.06911 A1 2.19058 -0.00045 0.00899 0.00174 0.01073 2.20131 A2 2.10137 0.00034 -0.00500 -0.00260 -0.00761 2.09376 A3 1.99118 0.00011 -0.00395 0.00079 -0.00316 1.98802 A4 2.13795 0.00021 -0.00218 -0.00033 -0.00252 2.13542 A5 2.16916 -0.00045 0.00343 -0.00109 0.00233 2.17149 A6 1.97600 0.00024 -0.00123 0.00151 0.00027 1.97626 A7 2.15972 -0.00009 0.00218 0.00062 0.00280 2.16252 A8 2.10644 -0.00008 -0.00224 -0.00037 -0.00260 2.10384 A9 2.01701 0.00018 0.00005 -0.00026 -0.00021 2.01681 A10 2.16114 -0.00038 0.00485 0.00261 0.00747 2.16861 A11 2.00449 0.00020 0.00018 -0.00047 -0.00028 2.00421 A12 2.11731 0.00018 -0.00498 -0.00224 -0.00721 2.11010 A13 2.24280 0.00007 0.00107 0.00150 0.00257 2.24537 A14 1.90265 -0.00007 -0.00067 -0.00166 -0.00233 1.90032 A15 2.13734 0.00000 -0.00037 0.00017 -0.00020 2.13714 A16 2.03784 -0.00008 -0.00086 -0.00052 -0.00138 2.03646 A17 1.89289 0.00009 0.00431 0.00369 0.00800 1.90089 A18 1.79262 -0.00013 -0.00151 -0.00127 -0.00278 1.78984 A19 1.92909 0.00002 -0.00367 -0.00225 -0.00591 1.92318 A20 1.95376 0.00003 0.00018 -0.00014 0.00004 1.95380 A21 1.93529 -0.00006 -0.00030 -0.00018 -0.00048 1.93481 A22 1.95454 0.00005 0.00093 0.00017 0.00110 1.95564 A23 2.26056 -0.00004 0.00054 -0.00008 0.00044 2.26100 A24 1.89541 0.00000 -0.00044 0.00057 0.00011 1.89552 A25 2.12720 0.00004 -0.00003 -0.00049 -0.00054 2.12666 A26 2.03592 -0.00012 -0.00097 -0.00054 -0.00151 2.03441 A27 1.89743 0.00007 0.00381 0.00387 0.00768 1.90511 A28 1.79161 -0.00012 -0.00046 -0.00115 -0.00161 1.79000 A29 1.92638 0.00001 -0.00378 -0.00254 -0.00631 1.92006 A30 1.95453 0.00001 0.00084 0.00012 0.00096 1.95548 A31 1.93361 -0.00002 -0.00043 -0.00037 -0.00080 1.93281 A32 1.95481 0.00004 0.00003 0.00009 0.00013 1.95495 D1 3.12880 -0.00005 0.00789 -0.00472 0.00318 3.13198 D2 -0.02753 -0.00012 0.00990 0.00353 0.01343 -0.01411 D3 -0.00025 -0.00011 0.00412 0.00242 0.00654 0.00629 D4 3.12660 -0.00018 0.00613 0.01067 0.01679 -3.13979 D5 0.92116 -0.00016 -0.06919 -0.02953 -0.09872 0.82244 D6 -2.24405 -0.00001 -0.06557 -0.03447 -0.10003 -2.34407 D7 -2.23229 -0.00010 -0.06564 -0.03630 -0.10194 -2.33423 D8 0.88570 0.00005 -0.06202 -0.04124 -0.10325 0.78244 D9 -1.73827 0.00009 0.09795 0.07710 0.17505 -1.56322 D10 1.43343 0.00016 0.09660 0.07690 0.17350 1.60693 D11 1.38980 0.00003 0.09979 0.08466 0.18445 1.57424 D12 -1.72169 0.00010 0.09843 0.08446 0.18289 -1.53879 D13 -0.01926 -0.00008 -0.00186 0.00442 0.00256 -0.01670 D14 -3.13577 -0.00024 -0.00580 0.00963 0.00384 -3.13194 D15 3.11666 0.00002 -0.00013 0.00065 0.00051 3.11717 D16 0.00014 -0.00013 -0.00408 0.00586 0.00179 0.00193 D17 -0.07403 0.00002 0.09456 0.00751 0.10207 0.02804 D18 3.07407 0.00000 0.08594 0.00835 0.09429 -3.11482 D19 3.06234 0.00012 0.09616 0.00404 0.10020 -3.12065 D20 -0.07275 0.00010 0.08754 0.00488 0.09241 0.01966 D21 3.14067 -0.00003 -0.00436 -0.00167 -0.00603 3.13464 D22 0.02701 0.00003 -0.00564 -0.00189 -0.00753 0.01948 D23 1.34551 -0.00002 -0.05920 -0.05140 -0.11060 1.23491 D24 -2.86726 -0.00002 -0.05787 -0.05058 -0.10844 -2.97571 D25 -0.77947 -0.00002 -0.05930 -0.05216 -0.11146 -0.89093 D26 -3.13518 0.00004 0.00032 -0.00189 -0.00158 -3.13676 D27 0.01232 0.00002 -0.00752 -0.00113 -0.00865 0.00367 D28 1.30117 -0.00001 -0.06039 -0.05403 -0.11442 1.18675 D29 -2.90924 -0.00002 -0.05798 -0.05277 -0.11074 -3.01997 D30 -0.82296 -0.00004 -0.05990 -0.05448 -0.11440 -0.93735 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.403773 0.001800 NO RMS Displacement 0.129555 0.001200 NO Predicted change in Energy=-8.550547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473094 1.887201 0.118289 2 6 0 -2.315375 1.057737 -0.503368 3 6 0 0.773527 0.843084 -0.025764 4 6 0 -0.149892 1.538954 0.649153 5 1 0 -1.757749 2.936045 0.284228 6 1 0 -3.295515 1.382850 -0.868343 7 1 0 0.624275 0.450712 -1.040855 8 1 0 0.055977 1.917176 1.662475 9 6 0 -2.034435 -0.372700 -0.776466 10 8 0 -1.502516 -0.866116 -1.742382 11 8 0 -2.519554 -1.128271 0.265222 12 6 0 -2.340943 -2.568155 0.166120 13 1 0 -1.280239 -2.803864 0.296862 14 1 0 -2.948637 -2.941145 0.997540 15 1 0 -2.703764 -2.928151 -0.802000 16 6 0 2.093430 0.564280 0.577825 17 8 0 2.516917 0.855927 1.673894 18 8 0 2.856164 -0.131544 -0.334949 19 6 0 4.195918 -0.502765 0.086739 20 1 0 4.127560 -1.251995 0.881362 21 1 0 4.628723 -0.915218 -0.830919 22 1 0 4.738182 0.382695 0.434261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335629 0.000000 3 C 2.481579 3.132969 0.000000 4 C 1.467636 2.499838 1.338825 0.000000 5 H 1.099381 2.111705 3.299081 2.161073 0.000000 6 H 2.132846 1.095253 4.190273 3.496013 2.470943 7 H 2.793936 3.049412 1.098473 2.154005 3.688735 8 H 2.173354 3.324579 2.125724 1.101024 2.495448 9 C 2.494562 1.483124 3.150608 3.039459 3.485601 10 O 3.323209 2.428395 3.323931 3.651492 4.316100 11 O 3.195268 2.326166 3.849064 3.588425 4.135138 12 C 4.539344 3.687270 4.623126 4.679997 5.536270 13 H 4.698422 4.077233 4.197889 4.501318 5.759750 14 H 5.124767 4.317963 5.405743 5.293925 6.038907 15 H 5.054611 4.015884 5.188093 5.346320 6.038512 16 C 3.831630 4.566185 1.477903 2.446952 4.532444 17 O 4.404954 5.303983 2.434832 2.937429 4.952861 18 O 4.798253 5.309197 2.320102 3.577065 5.575094 19 C 6.152287 6.721631 3.679229 4.834356 6.878268 20 H 6.465613 6.983104 4.057311 5.112721 7.247972 21 H 6.781351 7.226364 4.313054 5.572139 7.540743 22 H 6.398697 7.147552 4.017720 5.027562 6.981348 6 7 8 9 10 6 H 0.000000 7 H 4.032790 0.000000 8 H 4.233562 3.127535 0.000000 9 C 2.163497 2.795827 3.944843 0.000000 10 O 3.006099 2.597964 4.665690 1.208052 0.000000 11 O 2.862309 3.752690 4.226159 1.375260 2.265736 12 C 4.194253 4.400326 5.301179 2.408825 2.691147 13 H 4.790367 4.001115 5.092993 2.762499 2.821841 14 H 4.722159 5.331553 5.750924 3.252657 3.728831 15 H 4.351931 4.748643 6.096474 2.641777 2.565015 16 C 5.639343 2.188936 2.675445 4.444244 4.512231 17 O 6.365923 3.334090 2.680038 5.313058 5.549073 18 O 6.357755 2.412189 4.003499 4.916406 4.638811 19 C 7.783912 3.864870 5.047590 6.291211 5.995820 20 H 8.068823 4.343631 5.218387 6.441407 6.223399 21 H 8.250821 4.236205 5.928699 6.685429 6.198812 22 H 8.199840 4.370907 5.078010 6.921331 6.726338 11 12 13 14 15 11 O 0.000000 12 C 1.454300 0.000000 13 H 2.084350 1.094416 0.000000 14 H 2.001729 1.095296 1.814759 0.000000 15 H 2.100587 1.094756 1.802600 1.816171 0.000000 16 C 4.923624 5.444752 4.775455 6.155210 6.092131 17 O 5.593517 6.131601 5.450566 6.689357 6.906866 18 O 5.500184 5.761777 4.964908 6.585219 6.241150 19 C 6.746902 6.855851 5.943694 7.603942 7.367358 20 H 6.676755 6.639683 5.656344 7.275940 7.232578 21 H 7.234969 7.232049 6.305133 8.053821 7.603821 22 H 7.415276 7.674206 6.811345 8.393592 8.238483 16 17 18 19 20 16 C 0.000000 17 O 1.210688 0.000000 18 O 1.378075 2.263987 0.000000 19 C 2.408362 2.680326 1.452778 0.000000 20 H 2.743842 2.768684 2.085970 1.094279 0.000000 21 H 3.255946 3.724348 2.000524 1.095232 1.815624 22 H 2.654863 2.587403 2.097169 1.094925 1.801380 21 22 21 H 0.000000 22 H 1.815831 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190172 2.113739 -0.094858 2 6 0 -2.233571 1.355371 -0.441415 3 6 0 0.820004 0.671496 -0.288151 4 6 0 0.125573 1.629215 0.338739 5 1 0 -1.279956 3.209391 -0.105971 6 1 0 -3.193553 1.784185 -0.748226 7 1 0 0.464319 0.142703 -1.182863 8 1 0 0.534091 2.133758 1.228011 9 6 0 -2.222758 -0.127603 -0.459536 10 8 0 -1.921677 -0.868932 -1.364617 11 8 0 -2.662311 -0.590759 0.758504 12 6 0 -2.727468 -2.034209 0.923417 13 1 0 -1.709090 -2.431644 0.975367 14 1 0 -3.257709 -2.141255 1.875814 15 1 0 -3.279832 -2.484878 0.092584 16 6 0 2.154027 0.267400 0.203059 17 8 0 2.773688 0.663100 1.164935 18 8 0 2.656700 -0.702429 -0.637086 19 6 0 3.969043 -1.231112 -0.307218 20 1 0 3.901418 -1.806352 0.621206 21 1 0 4.193030 -1.867763 -1.169794 22 1 0 4.688023 -0.411768 -0.204237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4342287 0.4701046 0.4090773 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 406.0773150696 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.006166 0.009609 0.010037 Ang= 1.74 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) = -0.224313555089 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9943 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 -0.000038455 0.000136788 -0.000234598 2 6 -0.000259550 -0.000096698 0.000508779 3 6 -0.000316743 0.000406546 -0.000533952 4 6 0.000143149 -0.000404616 -0.000018840 5 1 0.000276541 0.000241228 -0.000376000 6 1 -0.000060375 -0.000060063 0.000288314 7 1 -0.000340354 0.000012528 0.000311354 8 1 -0.000218990 -0.000179089 0.000273871 9 6 0.000864028 0.000153783 -0.000787623 10 8 0.000061582 0.000027808 0.000411676 11 8 -0.000344778 -0.000201976 0.000156921 12 6 0.000064418 0.000079854 0.000031996 13 1 -0.000041925 -0.000013050 -0.000051741 14 1 0.000011639 0.000098588 -0.000019234 15 1 0.000033724 -0.000016042 -0.000033155 16 6 0.000221354 -0.000689570 -0.000030355 17 8 0.000061596 0.000257200 -0.000034797 18 8 -0.000017558 0.000202280 0.000013713 19 6 -0.000016732 0.000079264 0.000157238 20 1 0.000026302 0.000009901 -0.000029419 21 1 -0.000110595 -0.000019541 -0.000019822 22 1 0.000001721 -0.000025122 0.000015674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864028 RMS 0.000256522 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 0.001373145 RMS 0.000311096 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -9.82D-05 DEPred=-8.55D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5961D+00 Trust test= 1.15D+00 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00101 0.00725 0.00988 0.01039 Eigenvalues --- 0.01914 0.01984 0.02073 0.02074 0.02251 Eigenvalues --- 0.02625 0.03146 0.03572 0.05100 0.05965 Eigenvalues --- 0.10236 0.10275 0.10913 0.10922 0.15780 Eigenvalues --- 0.15900 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16024 0.16053 0.16112 0.16167 0.21650 Eigenvalues --- 0.21863 0.22056 0.24692 0.24852 0.24951 Eigenvalues --- 0.25003 0.25027 0.25079 0.31040 0.33729 Eigenvalues --- 0.34062 0.34098 0.34127 0.34215 0.34226 Eigenvalues --- 0.34302 0.34328 0.34353 0.34478 0.35084 Eigenvalues --- 0.36357 0.37836 0.37898 0.47290 0.49871 Eigenvalues --- 0.51449 0.58252 0.89035 0.99858 1.02687 Eigenvalue 1 is 4.25D-05 Eigenvector: D11 D12 D9 D10 D30 1 0.34427 0.33934 0.33041 0.32548 -0.23570 D28 D29 D25 D23 D8 1 -0.23544 -0.22836 -0.22785 -0.22572 -0.22314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.34297862D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.80901 3.79519 2.67298 -9.53740 4.87824 Iteration 1 RMS(Cart)= 0.10818061 RMS(Int)= 0.00613026 Iteration 2 RMS(Cart)= 0.00722666 RMS(Int)= 0.00002201 Iteration 3 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52397 -0.00043 0.00080 -0.00227 -0.00147 2.52250 R2 2.77343 -0.00039 0.00285 -0.00211 0.00074 2.77417 R3 2.07753 0.00010 0.00024 -0.00062 -0.00038 2.07715 R4 2.06973 -0.00006 0.00082 -0.00085 -0.00003 2.06970 R5 2.80270 0.00005 0.00085 -0.00105 -0.00020 2.80249 R6 2.53001 -0.00038 -0.00046 -0.00026 -0.00072 2.52929 R7 2.07581 -0.00025 -0.00303 0.00065 -0.00238 2.07343 R8 2.79283 0.00021 -0.00100 0.00066 -0.00033 2.79250 R9 2.08063 0.00015 -0.00026 0.00021 -0.00005 2.08059 R10 2.28289 -0.00031 -0.00035 -0.00011 -0.00046 2.28243 R11 2.59887 0.00019 0.00083 -0.00036 0.00046 2.59933 R12 2.74823 -0.00013 -0.00069 0.00048 -0.00021 2.74802 R13 2.06815 -0.00004 -0.00021 0.00006 -0.00016 2.06799 R14 2.06981 -0.00005 -0.00018 -0.00003 -0.00021 2.06960 R15 2.06879 0.00002 0.00087 -0.00006 0.00081 2.06960 R16 2.28787 0.00005 -0.00029 0.00022 -0.00007 2.28780 R17 2.60418 -0.00028 -0.00002 0.00005 0.00003 2.60421 R18 2.74535 -0.00007 -0.00017 0.00021 0.00004 2.74539 R19 2.06789 -0.00003 -0.00028 0.00009 -0.00019 2.06770 R20 2.06969 -0.00002 -0.00006 -0.00006 -0.00012 2.06957 R21 2.06911 -0.00001 0.00086 -0.00011 0.00074 2.06985 A1 2.20131 -0.00137 -0.00582 -0.00012 -0.00594 2.19537 A2 2.09376 0.00080 0.00632 -0.00112 0.00520 2.09896 A3 1.98802 0.00057 -0.00040 0.00112 0.00073 1.98875 A4 2.13542 0.00046 0.00111 0.00029 0.00141 2.13683 A5 2.17149 -0.00099 0.00128 -0.00192 -0.00063 2.17086 A6 1.97626 0.00053 -0.00247 0.00167 -0.00079 1.97547 A7 2.16252 -0.00042 -0.00163 0.00046 -0.00116 2.16135 A8 2.10384 0.00019 0.00143 -0.00048 0.00095 2.10479 A9 2.01681 0.00023 0.00021 0.00000 0.00022 2.01702 A10 2.16861 -0.00099 -0.00596 0.00141 -0.00454 2.16406 A11 2.00421 0.00036 0.00031 0.00000 0.00031 2.00452 A12 2.11010 0.00064 0.00577 -0.00150 0.00428 2.11438 A13 2.24537 0.00023 -0.00313 0.00089 -0.00223 2.24314 A14 1.90032 -0.00015 0.00328 -0.00148 0.00180 1.90212 A15 2.13714 -0.00008 -0.00020 0.00057 0.00038 2.13751 A16 2.03646 -0.00015 0.00177 -0.00015 0.00162 2.03808 A17 1.90089 0.00005 -0.00925 0.00241 -0.00684 1.89405 A18 1.78984 -0.00013 0.00348 -0.00130 0.00218 1.79202 A19 1.92318 0.00003 0.00592 -0.00069 0.00523 1.92841 A20 1.95380 0.00005 0.00009 -0.00033 -0.00024 1.95355 A21 1.93481 -0.00005 0.00058 -0.00015 0.00043 1.93524 A22 1.95564 0.00005 -0.00082 0.00006 -0.00075 1.95489 A23 2.26100 -0.00012 -0.00005 0.00013 0.00006 2.26106 A24 1.89552 0.00013 -0.00091 0.00030 -0.00063 1.89489 A25 2.12666 0.00000 0.00103 -0.00043 0.00057 2.12723 A26 2.03441 -0.00015 0.00185 -0.00039 0.00147 2.03588 A27 1.90511 0.00005 -0.00948 0.00250 -0.00698 1.89813 A28 1.79000 -0.00018 0.00289 -0.00114 0.00175 1.79175 A29 1.92006 0.00006 0.00658 -0.00105 0.00553 1.92559 A30 1.95548 0.00000 -0.00064 -0.00003 -0.00067 1.95481 A31 1.93281 -0.00001 0.00098 -0.00028 0.00070 1.93350 A32 1.95495 0.00007 -0.00038 0.00001 -0.00035 1.95460 D1 3.13198 -0.00004 0.00473 -0.00868 -0.00395 3.12802 D2 -0.01411 -0.00025 -0.00902 0.00086 -0.00816 -0.02227 D3 0.00629 -0.00023 -0.00479 0.00139 -0.00339 0.00290 D4 -3.13979 -0.00044 -0.01854 0.01093 -0.00760 3.13579 D5 0.82244 -0.00013 0.10327 -0.01403 0.08923 0.91167 D6 -2.34407 0.00001 0.11001 -0.01835 0.09167 -2.25241 D7 -2.33423 0.00005 0.11232 -0.02359 0.08874 -2.24549 D8 0.78244 0.00019 0.11906 -0.02791 0.09117 0.87362 D9 -1.56322 0.00032 -0.18438 0.03675 -0.14763 -1.71085 D10 1.60693 0.00033 -0.18288 0.03754 -0.14534 1.46159 D11 1.57424 0.00013 -0.19700 0.04551 -0.15149 1.42275 D12 -1.53879 0.00014 -0.19550 0.04631 -0.14920 -1.68799 D13 -0.01670 -0.00012 -0.00602 0.00401 -0.00203 -0.01872 D14 -3.13194 -0.00026 -0.01311 0.00856 -0.00455 -3.13648 D15 3.11717 0.00001 -0.00053 -0.00068 -0.00122 3.11595 D16 0.00193 -0.00014 -0.00762 0.00386 -0.00374 -0.00181 D17 0.02804 -0.00022 -0.03502 0.01505 -0.01997 0.00807 D18 -3.11482 0.00000 -0.03377 0.01748 -0.01629 -3.13111 D19 -3.12065 -0.00011 -0.02997 0.01073 -0.01924 -3.13989 D20 0.01966 0.00012 -0.02871 0.01317 -0.01555 0.00411 D21 3.13464 0.00002 0.00453 -0.00116 0.00337 3.13801 D22 0.01948 0.00002 0.00599 -0.00044 0.00555 0.02503 D23 1.23491 -0.00001 0.12648 -0.02895 0.09753 1.33245 D24 -2.97571 0.00000 0.12426 -0.02892 0.09535 -2.88035 D25 -0.89093 0.00000 0.12803 -0.02988 0.09813 -0.79279 D26 -3.13676 -0.00006 0.00407 -0.00047 0.00360 -3.13316 D27 0.00367 0.00014 0.00521 0.00174 0.00694 0.01062 D28 1.18675 0.00003 0.13256 -0.03022 0.10234 1.28909 D29 -3.01997 -0.00004 0.12908 -0.02973 0.09937 -2.92061 D30 -0.93735 -0.00003 0.13332 -0.03082 0.10248 -0.83487 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.325151 0.001800 NO RMS Displacement 0.108663 0.001200 NO Predicted change in Energy=-1.159179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482027 1.888015 0.085952 2 6 0 -2.332727 1.076247 -0.545843 3 6 0 0.768412 0.857798 -0.047216 4 6 0 -0.180263 1.501355 0.643640 5 1 0 -1.737430 2.945793 0.241092 6 1 0 -3.298319 1.421616 -0.930416 7 1 0 0.655849 0.543108 -1.092289 8 1 0 -0.017979 1.801016 1.690573 9 6 0 -2.079046 -0.360756 -0.810423 10 8 0 -1.670708 -0.878708 -1.822248 11 8 0 -2.424974 -1.088807 0.304159 12 6 0 -2.246872 -2.529956 0.226484 13 1 0 -1.181263 -2.754806 0.333660 14 1 0 -2.828965 -2.890450 1.081260 15 1 0 -2.633039 -2.913283 -0.723971 16 6 0 2.066266 0.533077 0.580323 17 8 0 2.456650 0.757222 1.704171 18 8 0 2.853997 -0.111304 -0.348862 19 6 0 4.176130 -0.522645 0.090901 20 1 0 4.073435 -1.388425 0.752042 21 1 0 4.672343 -0.781764 -0.850388 22 1 0 4.679492 0.302394 0.606324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334849 0.000000 3 C 2.478620 3.148558 0.000000 4 C 1.468029 2.495734 1.338445 0.000000 5 H 1.099179 2.113965 3.274461 2.161762 0.000000 6 H 2.132944 1.095237 4.199553 3.493749 2.476272 7 H 2.787031 3.084547 1.097213 2.151922 3.643979 8 H 2.173893 3.299228 2.127906 1.101000 2.523494 9 C 2.493370 1.483016 3.189887 3.031028 3.486496 10 O 3.366241 2.426794 3.480732 3.737208 4.346105 11 O 3.130213 2.327761 3.756388 3.444257 4.093249 12 C 4.485890 3.688979 4.543537 4.549325 5.499416 13 H 4.659142 4.095896 4.122767 4.383263 5.728414 14 H 5.063458 4.316064 5.316385 5.147337 5.996588 15 H 5.003325 4.004780 5.123370 5.232159 6.005184 16 C 3.830227 4.573229 1.477726 2.447134 4.517121 17 O 4.405735 5.301177 2.434670 2.937988 4.951843 18 O 4.794522 5.324584 2.319443 3.576656 5.547531 19 C 6.150288 6.732542 3.679298 4.835314 6.857318 20 H 6.483972 6.985558 4.075230 5.143591 7.267232 21 H 6.773530 7.253685 4.309747 5.567094 7.494744 22 H 6.383517 7.148255 4.004014 5.005609 6.949665 6 7 8 9 10 6 H 0.000000 7 H 4.053817 0.000000 8 H 4.215941 3.127411 0.000000 9 C 2.162841 2.894144 3.895669 0.000000 10 O 2.955668 2.822635 4.717239 1.207809 0.000000 11 O 2.930722 3.755620 4.008346 1.375506 2.265980 12 C 4.249575 4.428169 5.086142 2.410139 2.693676 13 H 4.849982 4.035412 4.893869 2.801145 2.899524 14 H 4.781323 5.353277 5.502977 3.246567 3.717395 15 H 4.390509 4.785298 5.907044 2.613383 2.504354 16 C 5.643635 2.187923 2.680373 4.462816 4.661594 17 O 6.364129 3.333004 2.685793 5.305242 5.669831 18 O 6.367029 2.410974 4.008056 4.960865 4.820035 19 C 7.790419 3.863696 5.054592 6.321852 6.162178 20 H 8.066583 4.337311 5.271911 6.430429 6.315216 21 H 8.269990 4.236274 5.926749 6.764620 6.417804 22 H 8.201201 4.374120 5.048534 6.937202 6.900580 11 12 13 14 15 11 O 0.000000 12 C 1.454189 0.000000 13 H 2.079240 1.094333 0.000000 14 H 2.003251 1.095185 1.814450 0.000000 15 H 2.104532 1.095185 1.803151 1.815976 0.000000 16 C 4.783096 5.301937 4.627900 5.994561 5.971771 17 O 5.403527 5.925556 5.238993 6.452229 6.728552 18 O 5.408279 5.674484 4.872091 6.485751 6.172468 19 C 6.628769 6.730723 5.808884 7.460474 7.262502 20 H 6.520712 6.444034 5.445538 7.071604 7.034244 21 H 7.197163 7.217434 6.289639 8.027916 7.611042 22 H 7.245700 7.492730 6.615834 8.172928 8.098356 16 17 18 19 20 16 C 0.000000 17 O 1.210650 0.000000 18 O 1.378091 2.264325 0.000000 19 C 2.409483 2.682780 1.452800 0.000000 20 H 2.783951 2.850323 2.080879 1.094179 0.000000 21 H 3.250750 3.715312 2.001855 1.095169 1.815079 22 H 2.623517 2.520548 2.101418 1.095319 1.802057 21 22 21 H 0.000000 22 H 1.815890 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224696 2.094946 -0.063937 2 6 0 -2.266461 1.343733 -0.427568 3 6 0 0.814259 0.705888 -0.302136 4 6 0 0.081489 1.593683 0.380727 5 1 0 -1.304616 3.191213 -0.066293 6 1 0 -3.222763 1.777126 -0.739342 7 1 0 0.499554 0.255592 -1.251910 8 1 0 0.443050 2.021570 1.328561 9 6 0 -2.257454 -0.138787 -0.464864 10 8 0 -2.085472 -0.866377 -1.413461 11 8 0 -2.524554 -0.619714 0.795844 12 6 0 -2.561244 -2.065093 0.951409 13 1 0 -1.533224 -2.440182 0.958331 14 1 0 -3.048711 -2.189798 1.924166 15 1 0 -3.138517 -2.523324 0.141341 16 6 0 2.135940 0.276440 0.200265 17 8 0 2.722096 0.605704 1.207082 18 8 0 2.674389 -0.623003 -0.694278 19 6 0 3.978913 -1.169879 -0.362959 20 1 0 3.860852 -1.894638 0.448222 21 1 0 4.283477 -1.648523 -1.299727 22 1 0 4.664749 -0.367508 -0.070463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4233045 0.4720818 0.4150158 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 406.3457682051 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.011026 -0.005833 -0.007044 Ang= -1.64 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) = -0.224224471658 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9943 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 0.000069753 0.000436699 0.000176501 2 6 -0.000557734 -0.000165411 0.000199554 3 6 -0.000203568 0.000239538 -0.000465890 4 6 0.000216888 -0.000227731 0.000019949 5 1 0.000216232 0.000193114 -0.000276541 6 1 -0.000010902 -0.000040058 0.000106074 7 1 -0.000282353 -0.000016656 0.000304113 8 1 -0.000144758 -0.000117243 0.000186060 9 6 0.000749762 -0.000105756 -0.000747376 10 8 0.000001144 0.000032716 0.000323897 11 8 -0.000264915 -0.000205192 0.000203910 12 6 0.000077175 0.000059007 -0.000007824 13 1 -0.000044650 -0.000012379 -0.000051894 14 1 0.000005973 0.000087847 0.000002371 15 1 0.000033683 0.000008143 -0.000011253 16 6 0.000193270 -0.000512016 0.000022799 17 8 0.000025230 0.000166652 -0.000075507 18 8 0.000025133 0.000158840 -0.000032973 19 6 -0.000033013 0.000038902 0.000175329 20 1 0.000034502 0.000034179 -0.000020471 21 1 -0.000100160 -0.000022643 -0.000041191 22 1 -0.000006691 -0.000030551 0.000010365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749762 RMS 0.000222287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125033 RMS 0.000250266 Search for a local minimum. Step number 14 out of a maximum of 93 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 6 7 8 9 10 11 12 13 14 DE= 8.91D-05 DEPred=-1.16D-04 R=-7.69D-01 Trust test=-7.69D-01 RLast= 4.26D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00411 0.00005 0.00122 0.00988 0.01032 Eigenvalues --- 0.01908 0.01983 0.02071 0.02074 0.02205 Eigenvalues --- 0.02622 0.03064 0.03579 0.05108 0.05727 Eigenvalues --- 0.10236 0.10274 0.10907 0.10916 0.15572 Eigenvalues --- 0.15810 0.15935 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16026 0.16065 0.16148 0.20072 Eigenvalues --- 0.21738 0.22037 0.22831 0.24834 0.24937 Eigenvalues --- 0.24996 0.25019 0.25062 0.25330 0.33697 Eigenvalues --- 0.34017 0.34098 0.34124 0.34216 0.34225 Eigenvalues --- 0.34263 0.34289 0.34325 0.34343 0.34978 Eigenvalues --- 0.35709 0.37793 0.37890 0.42597 0.49486 Eigenvalues --- 0.49829 0.58001 0.67926 0.99675 1.00983 Eigenvalue 2 is 5.22D-05 Eigenvector: D11 D8 D6 D12 D9 1 0.29004 -0.28684 -0.28539 0.28145 0.27998 D7 D5 D10 D30 D28 1 -0.27462 -0.27317 0.27139 -0.25142 -0.25049 Use linear search instead of GDIIS. RFO step: Lambda=-4.12416969D-03 EMin=-4.11369417D-03 I= 1 Eig= -4.11D-03 Dot1= -1.24D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.24D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.54D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20481402 RMS(Int)= 0.01162451 Iteration 2 RMS(Cart)= 0.02347808 RMS(Int)= 0.00016329 Iteration 3 RMS(Cart)= 0.00041869 RMS(Int)= 0.00001909 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52250 0.00021 0.00000 -0.01097 -0.01097 2.51153 R2 2.77417 -0.00014 0.00000 -0.00718 -0.00718 2.76699 R3 2.07715 0.00010 0.00000 0.01331 0.01331 2.09046 R4 2.06970 -0.00004 0.00000 0.00893 0.00893 2.07863 R5 2.80249 0.00028 0.00000 -0.01031 -0.01031 2.79218 R6 2.52929 -0.00021 0.00000 -0.00337 -0.00337 2.52592 R7 2.07343 -0.00026 0.00000 -0.00056 -0.00056 2.07287 R8 2.79250 0.00017 0.00000 0.00222 0.00222 2.79472 R9 2.08059 0.00012 0.00000 0.00648 0.00648 2.08707 R10 2.28243 -0.00028 0.00000 0.00259 0.00259 2.28502 R11 2.59933 0.00019 0.00000 0.00174 0.00174 2.60107 R12 2.74802 -0.00013 0.00000 0.00018 0.00018 2.74820 R13 2.06799 -0.00005 0.00000 -0.00012 -0.00012 2.06787 R14 2.06960 -0.00003 0.00000 -0.00063 -0.00063 2.06897 R15 2.06960 0.00000 0.00000 0.00118 0.00118 2.07078 R16 2.28780 -0.00003 0.00000 0.00208 0.00208 2.28988 R17 2.60421 -0.00019 0.00000 -0.00438 -0.00438 2.59983 R18 2.74539 -0.00006 0.00000 0.00094 0.00094 2.74634 R19 2.06770 -0.00004 0.00000 0.00106 0.00106 2.06876 R20 2.06957 0.00000 0.00000 -0.00022 -0.00022 2.06935 R21 2.06985 -0.00002 0.00000 0.00043 0.00043 2.07028 A1 2.19537 -0.00113 0.00000 -0.00227 -0.00227 2.19310 A2 2.09896 0.00065 0.00000 0.00901 0.00901 2.10797 A3 1.98875 0.00047 0.00000 -0.00680 -0.00680 1.98195 A4 2.13683 0.00038 0.00000 0.00016 0.00016 2.13699 A5 2.17086 -0.00076 0.00000 -0.00799 -0.00799 2.16287 A6 1.97547 0.00038 0.00000 0.00786 0.00786 1.98333 A7 2.16135 -0.00035 0.00000 -0.00530 -0.00536 2.15599 A8 2.10479 0.00019 0.00000 -0.00447 -0.00453 2.10026 A9 2.01702 0.00017 0.00000 0.00989 0.00982 2.02685 A10 2.16406 -0.00080 0.00000 -0.00871 -0.00872 2.15534 A11 2.00452 0.00031 0.00000 -0.00034 -0.00035 2.00417 A12 2.11438 0.00050 0.00000 0.00921 0.00920 2.12359 A13 2.24314 0.00017 0.00000 0.00390 0.00389 2.24703 A14 1.90212 -0.00009 0.00000 0.00071 0.00070 1.90282 A15 2.13751 -0.00008 0.00000 -0.00483 -0.00484 2.13267 A16 2.03808 -0.00015 0.00000 0.00348 0.00348 2.04156 A17 1.89405 0.00005 0.00000 -0.00185 -0.00185 1.89220 A18 1.79202 -0.00012 0.00000 0.00374 0.00374 1.79576 A19 1.92841 0.00000 0.00000 -0.00088 -0.00088 1.92753 A20 1.95355 0.00004 0.00000 0.00266 0.00266 1.95621 A21 1.93524 -0.00004 0.00000 -0.00401 -0.00402 1.93122 A22 1.95489 0.00006 0.00000 0.00079 0.00078 1.95568 A23 2.26106 -0.00009 0.00000 -0.00592 -0.00592 2.25514 A24 1.89489 0.00011 0.00000 0.00260 0.00260 1.89749 A25 2.12723 -0.00002 0.00000 0.00331 0.00331 2.13054 A26 2.03588 -0.00015 0.00000 0.00393 0.00393 2.03981 A27 1.89813 0.00006 0.00000 -0.00395 -0.00395 1.89418 A28 1.79175 -0.00017 0.00000 0.00356 0.00356 1.79532 A29 1.92559 0.00005 0.00000 -0.00064 -0.00064 1.92495 A30 1.95481 0.00000 0.00000 -0.00056 -0.00056 1.95426 A31 1.93350 -0.00002 0.00000 0.00173 0.00173 1.93524 A32 1.95460 0.00007 0.00000 -0.00025 -0.00025 1.95434 D1 3.12802 0.00003 0.00000 -0.03243 -0.03243 3.09559 D2 -0.02227 -0.00020 0.00000 -0.02584 -0.02585 -0.04812 D3 0.00290 -0.00019 0.00000 -0.02773 -0.02772 -0.02481 D4 3.13579 -0.00041 0.00000 -0.02114 -0.02114 3.11466 D5 0.91167 -0.00024 0.00000 0.19066 0.19067 1.10233 D6 -2.25241 -0.00009 0.00000 0.19914 0.19912 -2.05329 D7 -2.24549 -0.00004 0.00000 0.18635 0.18637 -2.05912 D8 0.87362 0.00011 0.00000 0.19483 0.19482 1.06844 D9 -1.71085 0.00022 0.00000 0.21523 0.21522 -1.49563 D10 1.46159 0.00023 0.00000 0.22338 0.22339 1.68498 D11 1.42275 0.00001 0.00000 0.22125 0.22125 1.64400 D12 -1.68799 0.00002 0.00000 0.22941 0.22942 -1.45857 D13 -0.01872 -0.00008 0.00000 -0.03866 -0.03860 -0.05733 D14 -3.13648 -0.00024 0.00000 -0.04751 -0.04748 3.09922 D15 3.11595 0.00004 0.00000 -0.01701 -0.01704 3.09891 D16 -0.00181 -0.00011 0.00000 -0.02586 -0.02591 -0.02772 D17 0.00807 -0.00017 0.00000 -0.03643 -0.03647 -0.02840 D18 -3.13111 -0.00002 0.00000 -0.03215 -0.03220 3.11988 D19 -3.13989 -0.00005 0.00000 -0.01655 -0.01650 3.12679 D20 0.00411 0.00010 0.00000 -0.01227 -0.01223 -0.00812 D21 3.13801 0.00002 0.00000 -0.00837 -0.00836 3.12965 D22 0.02503 0.00003 0.00000 -0.00099 -0.00100 0.02402 D23 1.33245 -0.00002 0.00000 0.01456 0.01456 1.34701 D24 -2.88035 -0.00001 0.00000 0.01868 0.01867 -2.86168 D25 -0.79279 -0.00001 0.00000 0.02127 0.02126 -0.77153 D26 -3.13316 -0.00003 0.00000 -0.00017 -0.00018 -3.13335 D27 0.01062 0.00010 0.00000 0.00373 0.00374 0.01436 D28 1.28909 0.00001 0.00000 0.01391 0.01391 1.30300 D29 -2.92061 -0.00004 0.00000 0.01334 0.01334 -2.90727 D30 -0.83487 -0.00003 0.00000 0.01471 0.01471 -0.82016 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.947414 0.001800 NO RMS Displacement 0.219942 0.001200 NO Predicted change in Energy=-8.646935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414217 1.829554 0.059989 2 6 0 -2.291385 1.018421 -0.522249 3 6 0 0.867476 0.900656 -0.087244 4 6 0 -0.128414 1.426375 0.632813 5 1 0 -1.626547 2.909932 0.166897 6 1 0 -3.262827 1.371931 -0.898076 7 1 0 0.788714 0.678159 -1.158466 8 1 0 -0.029084 1.601624 1.718719 9 6 0 -2.065850 -0.426849 -0.730842 10 8 0 -1.498741 -0.980208 -1.644242 11 8 0 -2.663883 -1.126552 0.292544 12 6 0 -2.560160 -2.576481 0.248991 13 1 0 -1.555493 -2.861155 0.576143 14 1 0 -3.330315 -2.897829 0.957720 15 1 0 -2.755019 -2.943793 -0.764869 16 6 0 2.157849 0.567626 0.553990 17 8 0 2.504255 0.723643 1.704644 18 8 0 2.992913 0.020228 -0.392464 19 6 0 4.315562 -0.384336 0.053635 20 1 0 4.219987 -1.309082 0.631710 21 1 0 4.852305 -0.543151 -0.887546 22 1 0 4.771837 0.408023 0.657128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329046 0.000000 3 C 2.467925 3.190846 0.000000 4 C 1.464230 2.485768 1.336660 0.000000 5 H 1.106223 2.120081 3.212775 2.159264 0.000000 6 H 2.131822 1.099961 4.235440 3.488715 2.485362 7 H 2.768258 3.163473 1.096916 2.147006 3.545544 8 H 2.173000 3.237294 2.134637 1.104432 2.582966 9 C 2.478185 1.477561 3.283427 3.007933 3.483250 10 O 3.287295 2.425216 3.400128 3.585306 4.292988 11 O 3.217811 2.324554 4.089536 3.614114 4.169539 12 C 4.556540 3.686513 4.894101 4.699316 5.565887 13 H 4.721137 4.098673 4.523504 4.519146 5.786016 14 H 5.179335 4.313549 5.756900 5.390406 6.103959 15 H 5.026230 3.996619 5.325545 5.286865 6.033882 16 C 3.820491 4.599694 1.478903 2.443493 4.467425 17 O 4.391167 5.295669 2.433360 2.928071 4.920168 18 O 4.785517 5.379316 2.320732 3.573671 5.477470 19 C 6.142615 6.778726 3.682438 4.833533 6.795122 20 H 6.474732 7.010482 4.079114 5.137248 7.224825 21 H 6.767337 7.321493 4.313227 5.567592 7.416950 22 H 6.375311 7.186976 4.005099 5.005007 6.887612 6 7 8 9 10 6 H 0.000000 7 H 4.118751 0.000000 8 H 4.166230 3.130459 0.000000 9 C 2.167102 3.090703 3.776701 0.000000 10 O 3.033368 2.866811 4.487232 1.209180 0.000000 11 O 2.831736 4.157263 4.052046 1.376425 2.264975 12 C 4.171266 4.877354 5.101275 2.413572 2.694259 13 H 4.796596 4.585948 4.853019 2.809719 2.910549 14 H 4.656114 5.850841 5.632257 3.248978 3.715124 15 H 4.347538 5.082470 5.853182 2.609812 2.491425 16 C 5.669138 2.195280 2.684849 4.525418 4.538575 17 O 6.360319 3.338046 2.681203 5.304817 5.490184 18 O 6.420049 2.424484 4.011280 5.089741 4.768938 19 C 7.837232 3.877724 5.058902 6.429591 6.086376 20 H 8.094478 4.350574 5.263877 6.492044 6.163762 21 H 8.338046 4.251796 5.934697 6.920907 6.410881 22 H 8.240365 4.385730 5.059693 7.026909 6.822290 11 12 13 14 15 11 O 0.000000 12 C 1.454287 0.000000 13 H 2.077933 1.094269 0.000000 14 H 2.005995 1.094852 1.815748 0.000000 15 H 2.104470 1.095810 1.801112 1.816698 0.000000 16 C 5.117390 5.677856 5.054299 6.503255 6.181078 17 O 5.668059 6.217559 5.532255 6.907616 6.870847 18 O 5.812372 6.163683 5.470700 7.093749 6.477872 19 C 7.022863 7.219365 6.393507 8.099041 7.563986 20 H 6.894636 6.908196 5.980650 7.722529 7.298864 21 H 7.630599 7.769864 6.969606 8.712336 7.978065 22 H 7.601169 7.926666 7.122443 8.755792 8.361239 16 17 18 19 20 16 C 0.000000 17 O 1.211752 0.000000 18 O 1.375773 2.265269 0.000000 19 C 2.410874 2.689662 1.453299 0.000000 20 H 2.789353 2.868257 2.078872 1.094743 0.000000 21 H 3.251453 3.719887 2.004954 1.095051 1.815108 22 H 2.620887 2.517705 2.101571 1.095547 1.803784 21 22 21 H 0.000000 22 H 1.815826 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112456 2.076499 -0.090053 2 6 0 -2.185051 1.384533 -0.460304 3 6 0 0.930489 0.710572 -0.316475 4 6 0 0.140063 1.506594 0.410322 5 1 0 -1.112923 3.182223 -0.123264 6 1 0 -3.115653 1.869866 -0.789462 7 1 0 0.683531 0.374154 -1.330901 8 1 0 0.400408 1.794905 1.444182 9 6 0 -2.249512 -0.091549 -0.474850 10 8 0 -1.906128 -0.855486 -1.346976 11 8 0 -2.834532 -0.526607 0.692635 12 6 0 -2.998697 -1.962684 0.852896 13 1 0 -2.029222 -2.393669 1.120844 14 1 0 -3.722099 -2.035971 1.671442 15 1 0 -3.378006 -2.410144 -0.072686 16 6 0 2.208366 0.216655 0.240508 17 8 0 2.714335 0.446384 1.317338 18 8 0 2.810393 -0.597772 -0.690634 19 6 0 4.083237 -1.192198 -0.318339 20 1 0 3.894258 -2.000132 0.395798 21 1 0 4.464385 -1.569950 -1.272889 22 1 0 4.744152 -0.433951 0.115802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4944811 0.4426519 0.3957691 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 404.1470086017 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.008059 0.016340 0.015771 Ang= -2.76 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) = -0.224012653612 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9943 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 0.000815311 0.008706477 0.002807725 2 6 -0.007319015 0.000070547 -0.002407715 3 6 0.001051497 -0.001174592 0.000156549 4 6 0.001988549 -0.000619451 0.002872160 5 1 0.000214818 -0.002857615 -0.000366283 6 1 0.001949366 -0.000902812 0.000300753 7 1 0.000611956 0.000324697 0.000114048 8 1 0.000384458 0.000486112 -0.001638719 9 6 0.001110048 -0.005418976 -0.003313069 10 8 -0.000611207 0.000924278 0.001725351 11 8 -0.000615909 0.000058666 0.000742902 12 6 0.000658374 0.000336523 -0.000913987 13 1 -0.000075276 -0.000062275 0.000203434 14 1 0.000057752 0.000352062 0.000037903 15 1 -0.000120071 0.000013355 0.000173572 16 6 -0.000131909 -0.000044811 0.001199901 17 8 -0.000016150 -0.000265178 -0.001299688 18 8 0.000648314 -0.000075391 -0.001010999 19 6 -0.000429514 0.000051778 0.000813478 20 1 0.000233384 0.000227057 -0.000085605 21 1 -0.000401423 0.000059597 -0.000114485 22 1 -0.000003352 -0.000190049 0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008706477 RMS 0.001865132 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 0.007614199 RMS 0.001225930 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 13 ITU= 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80806. Iteration 1 RMS(Cart)= 0.15343256 RMS(Int)= 0.01125961 Iteration 2 RMS(Cart)= 0.02734524 RMS(Int)= 0.00030043 Iteration 3 RMS(Cart)= 0.00042524 RMS(Int)= 0.00000357 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51153 0.00761 0.01005 0.00000 0.01005 2.52159 R2 2.76699 0.00419 0.00520 0.00000 0.00520 2.77219 R3 2.09046 -0.00287 -0.01045 0.00000 -0.01045 2.08001 R4 2.07863 -0.00211 -0.00719 0.00000 -0.00719 2.07144 R5 2.79218 0.00396 0.00850 0.00000 0.00850 2.80068 R6 2.52592 0.00171 0.00331 0.00000 0.00331 2.52923 R7 2.07287 -0.00022 0.00238 0.00000 0.00238 2.07525 R8 2.79472 -0.00025 -0.00153 0.00000 -0.00153 2.79319 R9 2.08707 -0.00150 -0.00520 0.00000 -0.00520 2.08187 R10 2.28502 -0.00201 -0.00172 0.00000 -0.00172 2.28330 R11 2.60107 -0.00013 -0.00178 0.00000 -0.00178 2.59929 R12 2.74820 -0.00059 0.00002 0.00000 0.00002 2.74822 R13 2.06787 0.00001 0.00022 0.00000 0.00022 2.06809 R14 2.06897 -0.00012 0.00068 0.00000 0.00068 2.06965 R15 2.07078 -0.00014 -0.00161 0.00000 -0.00161 2.06917 R16 2.28988 -0.00127 -0.00163 0.00000 -0.00163 2.28825 R17 2.59983 0.00027 0.00351 0.00000 0.00351 2.60335 R18 2.74634 -0.00040 -0.00079 0.00000 -0.00079 2.74554 R19 2.06876 -0.00026 -0.00071 0.00000 -0.00071 2.06806 R20 2.06935 -0.00011 0.00028 0.00000 0.00028 2.06962 R21 2.07028 -0.00014 -0.00095 0.00000 -0.00095 2.06933 A1 2.19310 -0.00023 0.00664 0.00000 0.00664 2.19973 A2 2.10797 -0.00024 -0.01148 0.00000 -0.01148 2.09649 A3 1.98195 0.00047 0.00491 0.00000 0.00491 1.98685 A4 2.13699 0.00023 -0.00127 0.00000 -0.00127 2.13572 A5 2.16287 0.00019 0.00697 0.00000 0.00697 2.16984 A6 1.98333 -0.00042 -0.00571 0.00000 -0.00571 1.97762 A7 2.15599 0.00005 0.00527 0.00000 0.00528 2.16128 A8 2.10026 0.00087 0.00289 0.00000 0.00290 2.10316 A9 2.02685 -0.00092 -0.00811 0.00000 -0.00810 2.01874 A10 2.15534 0.00057 0.01072 0.00000 0.01072 2.16606 A11 2.00417 -0.00006 0.00003 0.00000 0.00003 2.00420 A12 2.12359 -0.00051 -0.01090 0.00000 -0.01089 2.11269 A13 2.24703 0.00031 -0.00134 0.00000 -0.00134 2.24569 A14 1.90282 -0.00055 -0.00202 0.00000 -0.00202 1.90080 A15 2.13267 0.00026 0.00361 0.00000 0.00361 2.13628 A16 2.04156 -0.00108 -0.00412 0.00000 -0.00412 2.03744 A17 1.89220 0.00019 0.00702 0.00000 0.00702 1.89922 A18 1.79576 -0.00066 -0.00479 0.00000 -0.00479 1.79098 A19 1.92753 0.00018 -0.00352 0.00000 -0.00352 1.92402 A20 1.95621 -0.00004 -0.00195 0.00000 -0.00195 1.95426 A21 1.93122 0.00019 0.00290 0.00000 0.00290 1.93412 A22 1.95568 0.00009 -0.00003 0.00000 -0.00003 1.95565 A23 2.25514 0.00044 0.00474 0.00000 0.00474 2.25988 A24 1.89749 -0.00003 -0.00159 0.00000 -0.00159 1.89590 A25 2.13054 -0.00041 -0.00313 0.00000 -0.00313 2.12741 A26 2.03981 -0.00103 -0.00436 0.00000 -0.00436 2.03544 A27 1.89418 0.00040 0.00883 0.00000 0.00883 1.90301 A28 1.79532 -0.00073 -0.00429 0.00000 -0.00429 1.79102 A29 1.92495 0.00022 -0.00395 0.00000 -0.00395 1.92100 A30 1.95426 0.00005 0.00099 0.00000 0.00099 1.95525 A31 1.93524 -0.00014 -0.00196 0.00000 -0.00196 1.93327 A32 1.95434 0.00018 0.00049 0.00000 0.00049 1.95483 D1 3.09559 0.00040 0.02940 0.00000 0.02940 3.12500 D2 -0.04812 0.00000 0.02749 0.00000 0.02749 -0.02063 D3 -0.02481 0.00010 0.02513 0.00000 0.02513 0.00032 D4 3.11466 -0.00030 0.02322 0.00000 0.02322 3.13788 D5 1.10233 -0.00039 -0.22617 0.00000 -0.22617 0.87616 D6 -2.05329 -0.00054 -0.23497 0.00000 -0.23497 -2.28826 D7 -2.05912 -0.00011 -0.22231 0.00000 -0.22231 -2.28143 D8 1.06844 -0.00026 -0.23110 0.00000 -0.23110 0.83734 D9 -1.49563 0.00050 -0.05461 0.00000 -0.05461 -1.55025 D10 1.68498 0.00008 -0.06307 0.00000 -0.06307 1.62191 D11 1.64400 0.00013 -0.05637 0.00000 -0.05637 1.58763 D12 -1.45857 -0.00028 -0.06482 0.00000 -0.06482 -1.52340 D13 -0.05733 0.00033 0.03283 0.00000 0.03282 -0.02451 D14 3.09922 0.00049 0.04204 0.00000 0.04203 3.14126 D15 3.09891 0.00017 0.01475 0.00000 0.01476 3.11367 D16 -0.02772 0.00032 0.02396 0.00000 0.02397 -0.00375 D17 -0.02840 0.00009 0.04561 0.00000 0.04562 0.01722 D18 3.11988 0.00021 0.03918 0.00000 0.03919 -3.12412 D19 3.12679 -0.00007 0.02888 0.00000 0.02887 -3.12752 D20 -0.00812 0.00005 0.02245 0.00000 0.02244 0.01432 D21 3.12965 0.00032 0.00403 0.00000 0.00403 3.13368 D22 0.02402 -0.00006 -0.00367 0.00000 -0.00367 0.02035 D23 1.34701 0.00025 -0.09058 0.00000 -0.09058 1.25643 D24 -2.86168 -0.00004 -0.09214 0.00000 -0.09214 -2.95382 D25 -0.77153 -0.00022 -0.09648 0.00000 -0.09648 -0.86801 D26 -3.13335 0.00002 -0.00276 0.00000 -0.00276 -3.13610 D27 0.01436 0.00013 -0.00864 0.00000 -0.00864 0.00572 D28 1.30300 0.00011 -0.09394 0.00000 -0.09394 1.20906 D29 -2.90727 -0.00002 -0.09107 0.00000 -0.09107 -2.99834 D30 -0.82016 -0.00011 -0.09470 0.00000 -0.09470 -0.91486 Item Value Threshold Converged? Maximum Force 0.007614 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.578588 0.001800 NO RMS Displacement 0.176703 0.001200 NO Predicted change in Energy=-2.378811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461756 1.877714 0.108461 2 6 0 -2.310225 1.051332 -0.506131 3 6 0 0.791255 0.854244 -0.038924 4 6 0 -0.145711 1.518690 0.648058 5 1 0 -1.733047 2.933199 0.262992 6 1 0 -3.288599 1.381733 -0.873800 7 1 0 0.655237 0.494278 -1.067471 8 1 0 0.039998 1.858884 1.679308 9 6 0 -2.039429 -0.382299 -0.766640 10 8 0 -1.499645 -0.887087 -1.722534 11 8 0 -2.547252 -1.127704 0.271841 12 6 0 -2.382690 -2.569969 0.183678 13 1 0 -1.329917 -2.816154 0.353228 14 1 0 -3.024139 -2.933850 0.993382 15 1 0 -2.713539 -2.929754 -0.796132 16 6 0 2.105472 0.564336 0.572265 17 8 0 2.514518 0.829852 1.680616 18 8 0 2.881666 -0.103486 -0.349369 19 6 0 4.217985 -0.481923 0.077120 20 1 0 4.141699 -1.269161 0.833478 21 1 0 4.671052 -0.846475 -0.850937 22 1 0 4.746029 0.390338 0.476435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334366 0.000000 3 C 2.478966 3.142659 0.000000 4 C 1.466982 2.497138 1.338409 0.000000 5 H 1.100694 2.113318 3.284099 2.160728 0.000000 6 H 2.132648 1.096157 4.197674 3.494646 2.473679 7 H 2.788974 3.069101 1.098174 2.152668 3.663655 8 H 2.173287 3.309356 2.127442 1.101678 2.510735 9 C 2.491418 1.482056 3.173544 3.033364 3.485188 10 O 3.316340 2.427786 3.333917 3.638765 4.311772 11 O 3.199614 2.325859 3.894910 3.593375 4.141732 12 C 4.542649 3.687127 4.674260 4.683680 5.541948 13 H 4.702094 4.081293 4.257344 4.503348 5.764176 14 H 5.135686 4.317393 5.474718 5.313164 6.051665 15 H 5.049455 4.011958 5.213020 5.335549 6.037990 16 C 3.829516 4.571486 1.478095 2.446295 4.521215 17 O 4.402322 5.301799 2.434553 2.935557 4.947276 18 O 4.795840 5.321082 2.320224 3.576497 5.558059 19 C 6.150474 6.731165 3.679848 4.834280 6.863846 20 H 6.467393 6.986169 4.061454 5.117458 7.245545 21 H 6.778863 7.242844 4.313309 5.571553 7.519259 22 H 6.394082 7.154934 4.015102 5.023122 6.963485 6 7 8 9 10 6 H 0.000000 7 H 4.047089 0.000000 8 H 4.222036 3.128173 0.000000 9 C 2.164189 2.849582 3.915300 0.000000 10 O 3.011354 2.642120 4.635018 1.208269 0.000000 11 O 2.856459 3.831517 4.194584 1.375484 2.265593 12 C 4.189854 4.492659 5.265080 2.409737 2.691748 13 H 4.792107 4.113173 5.048875 2.771491 2.838820 14 H 4.709624 5.434795 5.729723 3.252344 3.726865 15 H 4.350362 4.811058 6.053166 2.635303 2.550343 16 C 5.644045 2.190165 2.677234 4.457464 4.513269 17 O 6.364415 3.334894 2.679955 5.310067 5.535596 18 O 6.368129 2.414535 4.005185 4.946618 4.657843 19 C 7.792705 3.867328 5.049946 6.314831 6.007845 20 H 8.071639 4.344967 5.227241 6.446180 6.205154 21 H 8.265680 4.239254 5.930242 6.727044 6.232081 22 H 8.207390 4.373675 5.074471 6.941516 6.743569 11 12 13 14 15 11 O 0.000000 12 C 1.454298 0.000000 13 H 2.083121 1.094388 0.000000 14 H 2.002550 1.095211 1.814948 0.000000 15 H 2.101333 1.094958 1.802316 1.816274 0.000000 16 C 4.959949 5.488029 4.824686 6.223147 6.107703 17 O 5.606977 6.146727 5.462143 6.731602 6.899384 18 O 5.559503 5.837904 5.058621 6.685243 6.284401 19 C 6.798778 6.923886 6.025287 7.700639 7.402733 20 H 6.713979 6.684459 5.706348 7.358396 7.239301 21 H 7.310516 7.334585 6.429719 8.183802 7.673020 22 H 7.452400 7.724491 6.871237 8.467170 8.263630 16 17 18 19 20 16 C 0.000000 17 O 1.210892 0.000000 18 O 1.377633 2.264234 0.000000 19 C 2.408846 2.682117 1.452878 0.000000 20 H 2.752483 2.787690 2.084612 1.094368 0.000000 21 H 3.255471 3.724174 2.001376 1.095197 1.815525 22 H 2.648018 2.573492 2.098015 1.095044 1.801841 21 22 21 H 0.000000 22 H 1.815831 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175560 2.107685 -0.097281 2 6 0 -2.223815 1.360467 -0.448506 3 6 0 0.840184 0.678538 -0.296241 4 6 0 0.128441 1.608160 0.352267 5 1 0 -1.249222 3.205766 -0.115116 6 1 0 -3.178315 1.798905 -0.761973 7 1 0 0.504518 0.183915 -1.217470 8 1 0 0.509855 2.074965 1.274391 9 6 0 -2.226329 -0.121517 -0.462947 10 8 0 -1.914837 -0.868282 -1.360292 11 8 0 -2.695824 -0.578251 0.746566 12 6 0 -2.779215 -2.020512 0.913630 13 1 0 -1.766426 -2.423883 1.009724 14 1 0 -3.350193 -2.121065 1.842802 15 1 0 -3.298313 -2.471153 0.061343 16 6 0 2.163594 0.258204 0.210385 17 8 0 2.762053 0.624512 1.197261 18 8 0 2.684667 -0.684178 -0.648842 19 6 0 3.989414 -1.225009 -0.308265 20 1 0 3.895003 -1.848224 0.586347 21 1 0 4.242648 -1.815376 -1.195280 22 1 0 4.701680 -0.410344 -0.140568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440189 0.4649704 0.4067846 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 405.7199112985 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002960 0.002172 0.001668 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.016275 -0.008522 -0.007063 Ang= 2.26 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) = -0.224335777966 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9943 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 0.000033423 0.001764631 0.000386169 2 6 -0.001566070 -0.000071289 -0.000050501 3 6 -0.000091121 0.000120764 -0.000368671 4 6 0.000542295 -0.000375193 0.000539650 5 1 0.000302436 -0.000355677 -0.000392506 6 1 0.000330613 -0.000211625 0.000296182 7 1 -0.000229634 0.000017413 0.000248039 8 1 -0.000129916 -0.000108378 -0.000118113 9 6 0.000995759 -0.000900109 -0.001304170 10 8 -0.000051976 0.000216816 0.000682418 11 8 -0.000397509 -0.000153893 0.000282322 12 6 0.000158143 0.000138698 -0.000170744 13 1 -0.000043908 -0.000024790 -0.000004145 14 1 0.000020930 0.000156191 -0.000008196 15 1 0.000014197 -0.000013598 0.000012711 16 6 0.000176702 -0.000547161 0.000183180 17 8 0.000036327 0.000133779 -0.000258955 18 8 0.000098667 0.000125216 -0.000188401 19 6 -0.000094082 0.000104478 0.000306571 20 1 0.000071207 0.000049665 -0.000054401 21 1 -0.000176987 -0.000005198 -0.000039554 22 1 0.000000502 -0.000060739 0.000021117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764631 RMS 0.000434038 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 0.001356270 RMS 0.000341258 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 15 13 16 ITU= 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00049 0.00001 0.00193 0.00988 0.01053 Eigenvalues --- 0.01897 0.01977 0.02051 0.02075 0.02093 Eigenvalues --- 0.02596 0.03031 0.03395 0.05078 0.05451 Eigenvalues --- 0.10259 0.10281 0.10896 0.10913 0.13910 Eigenvalues --- 0.15797 0.15990 0.15999 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16065 0.16131 0.17374 Eigenvalues --- 0.21708 0.22028 0.22366 0.24920 0.24943 Eigenvalues --- 0.24992 0.25016 0.25038 0.25239 0.33655 Eigenvalues --- 0.33823 0.34098 0.34123 0.34172 0.34219 Eigenvalues --- 0.34226 0.34294 0.34320 0.34331 0.34804 Eigenvalues --- 0.35192 0.37782 0.37903 0.40299 0.49407 Eigenvalues --- 0.49754 0.57676 0.66796 0.99683 1.00890 RFO step: Lambda=-8.39529456D-04 EMin=-4.94579495D-04 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.18538125 RMS(Int)= 0.05931766 Iteration 2 RMS(Cart)= 0.12608499 RMS(Int)= 0.01255858 Iteration 3 RMS(Cart)= 0.02839145 RMS(Int)= 0.00043768 Iteration 4 RMS(Cart)= 0.00073352 RMS(Int)= 0.00003585 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52159 0.00100 0.00000 0.01002 0.01002 2.53161 R2 2.77219 0.00042 0.00000 0.00993 0.00993 2.78213 R3 2.08001 -0.00047 0.00000 -0.01217 -0.01217 2.06784 R4 2.07144 -0.00046 0.00000 -0.01254 -0.01254 2.05890 R5 2.80068 0.00078 0.00000 0.00647 0.00647 2.80715 R6 2.52923 -0.00004 0.00000 -0.00126 -0.00126 2.52797 R7 2.07525 -0.00021 0.00000 0.00502 0.00502 2.08027 R8 2.79319 0.00013 0.00000 0.00246 0.00246 2.79565 R9 2.08187 -0.00017 0.00000 -0.00551 -0.00551 2.07636 R10 2.28330 -0.00065 0.00000 -0.00162 -0.00162 2.28167 R11 2.59929 0.00012 0.00000 0.00431 0.00431 2.60360 R12 2.74822 -0.00023 0.00000 -0.00289 -0.00289 2.74534 R13 2.06809 -0.00004 0.00000 0.00052 0.00052 2.06861 R14 2.06965 -0.00007 0.00000 -0.00103 -0.00103 2.06862 R15 2.06917 -0.00001 0.00000 -0.00008 -0.00008 2.06909 R16 2.28825 -0.00020 0.00000 0.00007 0.00007 2.28832 R17 2.60335 -0.00019 0.00000 -0.00413 -0.00413 2.59922 R18 2.74554 -0.00014 0.00000 -0.00078 -0.00078 2.74476 R19 2.06806 -0.00008 0.00000 -0.00034 -0.00034 2.06772 R20 2.06962 -0.00004 0.00000 0.00027 0.00027 2.06989 R21 2.06933 -0.00004 0.00000 -0.00137 -0.00137 2.06796 A1 2.19973 -0.00136 0.00000 -0.02146 -0.02156 2.17818 A2 2.09649 0.00071 0.00000 0.00918 0.00908 2.10557 A3 1.98685 0.00065 0.00000 0.01263 0.01254 1.99939 A4 2.13572 0.00049 0.00000 0.00608 0.00597 2.14169 A5 2.16984 -0.00091 0.00000 -0.02095 -0.02106 2.14877 A6 1.97762 0.00042 0.00000 0.01478 0.01467 1.99229 A7 2.16128 -0.00040 0.00000 -0.01234 -0.01238 2.14890 A8 2.10316 0.00034 0.00000 0.00780 0.00776 2.11092 A9 2.01874 0.00005 0.00000 0.00459 0.00455 2.02329 A10 2.16606 -0.00086 0.00000 -0.01537 -0.01537 2.15069 A11 2.00420 0.00035 0.00000 0.00120 0.00120 2.00540 A12 2.11269 0.00051 0.00000 0.01407 0.01406 2.12675 A13 2.24569 0.00021 0.00000 0.00934 0.00932 2.25501 A14 1.90080 -0.00021 0.00000 -0.00509 -0.00510 1.89570 A15 2.13628 0.00000 0.00000 -0.00399 -0.00400 2.13228 A16 2.03744 -0.00035 0.00000 -0.00463 -0.00463 2.03282 A17 1.89922 0.00008 0.00000 0.00993 0.00993 1.90915 A18 1.79098 -0.00025 0.00000 -0.00225 -0.00226 1.78871 A19 1.92402 0.00006 0.00000 -0.00876 -0.00876 1.91525 A20 1.95426 0.00003 0.00000 0.00209 0.00208 1.95634 A21 1.93412 0.00000 0.00000 -0.00114 -0.00113 1.93300 A22 1.95565 0.00006 0.00000 0.00017 0.00015 1.95580 A23 2.25988 -0.00002 0.00000 -0.00514 -0.00520 2.25468 A24 1.89590 0.00010 0.00000 0.00536 0.00530 1.90121 A25 2.12741 -0.00009 0.00000 -0.00022 -0.00028 2.12713 A26 2.03544 -0.00033 0.00000 -0.00252 -0.00252 2.03293 A27 1.90301 0.00012 0.00000 0.01158 0.01159 1.91460 A28 1.79102 -0.00030 0.00000 -0.00493 -0.00494 1.78608 A29 1.92100 0.00010 0.00000 -0.00862 -0.00862 1.91238 A30 1.95525 0.00001 0.00000 -0.00065 -0.00065 1.95460 A31 1.93327 -0.00003 0.00000 0.00062 0.00063 1.93390 A32 1.95483 0.00009 0.00000 0.00176 0.00174 1.95657 D1 3.12500 0.00004 0.00000 0.00012 0.00010 3.12510 D2 -0.02063 -0.00023 0.00000 -0.02919 -0.02918 -0.04981 D3 0.00032 -0.00019 0.00000 -0.02751 -0.02753 -0.02721 D4 3.13788 -0.00047 0.00000 -0.05683 -0.05681 3.08107 D5 0.87616 -0.00026 0.00001 -0.03771 -0.03772 0.83844 D6 -2.28826 -0.00016 0.00001 -0.04235 -0.04233 -2.33059 D7 -2.28143 -0.00004 0.00001 -0.01158 -0.01159 -2.29302 D8 0.83734 0.00007 0.00001 -0.01622 -0.01620 0.82114 D9 -1.55025 0.00038 0.00000 0.44651 0.44655 -1.10370 D10 1.62191 0.00030 0.00000 0.43674 0.43675 2.05866 D11 1.58763 0.00013 0.00000 0.41954 0.41954 2.00717 D12 -1.52340 0.00005 0.00000 0.40977 0.40974 -1.11366 D13 -0.02451 -0.00006 0.00000 -0.01809 -0.01806 -0.04257 D14 3.14126 -0.00017 0.00000 -0.01299 -0.01294 3.12832 D15 3.11367 0.00003 0.00000 -0.00103 -0.00108 3.11258 D16 -0.00375 -0.00008 0.00000 0.00407 0.00404 0.00029 D17 0.01722 -0.00017 0.00000 -0.21291 -0.21295 -0.19573 D18 -3.12412 0.00004 0.00000 -0.19326 -0.19332 2.96574 D19 -3.12752 -0.00009 0.00000 -0.19722 -0.19717 2.95849 D20 0.01432 0.00012 0.00000 -0.17757 -0.17754 -0.16322 D21 3.13368 0.00008 0.00000 0.00913 0.00910 -3.14040 D22 0.02035 0.00001 0.00000 -0.00019 -0.00015 0.02020 D23 1.25643 0.00004 0.00000 -0.14409 -0.14411 1.11232 D24 -2.95382 -0.00001 0.00000 -0.13846 -0.13846 -3.09228 D25 -0.86801 -0.00004 0.00000 -0.14357 -0.14355 -1.01156 D26 -3.13610 -0.00005 0.00000 -0.01448 -0.01451 3.13258 D27 0.00572 0.00014 0.00000 0.00338 0.00341 0.00913 D28 1.20906 0.00005 0.00000 -0.15742 -0.15742 1.05164 D29 -2.99834 -0.00004 0.00000 -0.15555 -0.15557 3.12927 D30 -0.91486 -0.00005 0.00000 -0.16018 -0.16014 -1.07501 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.882609 0.001800 NO RMS Displacement 0.282202 0.001200 NO Predicted change in Energy=-8.186821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468470 1.906692 0.191555 2 6 0 -2.288895 1.004746 -0.363520 3 6 0 0.795569 0.934974 -0.021130 4 6 0 -0.112409 1.616852 0.686101 5 1 0 -1.778455 2.950552 0.299516 6 1 0 -3.293155 1.253794 -0.704835 7 1 0 0.586223 0.504062 -1.012250 8 1 0 0.115447 2.027720 1.679350 9 6 0 -1.897713 -0.407783 -0.605168 10 8 0 -1.032589 -0.847927 -1.323270 11 8 0 -2.726233 -1.225778 0.131496 12 6 0 -2.489885 -2.654966 0.021492 13 1 0 -1.496132 -2.890318 0.415635 14 1 0 -3.288578 -3.075293 0.640929 15 1 0 -2.575331 -2.964363 -1.025321 16 6 0 2.156665 0.703615 0.510374 17 8 0 2.696400 1.200260 1.473897 18 8 0 2.803790 -0.201182 -0.298597 19 6 0 4.167248 -0.540002 0.069966 20 1 0 4.179914 -0.980792 1.071362 21 1 0 4.444519 -1.266482 -0.701473 22 1 0 4.791031 0.358355 0.032816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339668 0.000000 3 C 2.472922 3.104193 0.000000 4 C 1.472238 2.492683 1.337743 0.000000 5 H 1.094253 2.118096 3.284961 2.168851 0.000000 6 H 2.135243 1.089523 4.157735 3.490510 2.486368 7 H 2.763744 2.989621 1.100832 2.147274 3.646608 8 H 2.176460 3.316723 2.132672 1.098760 2.518418 9 C 2.485118 1.485481 3.065594 2.992296 3.480099 10 O 3.173738 2.435533 2.866438 3.310504 4.197404 11 O 3.376084 2.326272 4.134638 3.901309 4.285820 12 C 4.677706 3.685393 4.866589 4.933814 5.657319 13 H 4.802321 4.050565 4.480571 4.722545 5.848843 14 H 5.323055 4.319144 5.762016 5.666244 6.221563 15 H 5.141314 4.034086 5.251304 5.475626 6.113626 16 C 3.832839 4.540636 1.479395 2.452260 4.536338 17 O 4.414702 5.316718 2.432826 2.946791 4.946415 18 O 4.789112 5.233919 2.323960 3.574786 5.593580 19 C 6.145113 6.652513 3.681314 4.831884 6.898409 20 H 6.404363 6.917133 4.039491 5.031920 7.180068 21 H 6.769784 7.114180 4.315567 5.568175 7.583586 22 H 6.450109 7.120411 4.037217 5.104344 7.067445 6 7 8 9 10 6 H 0.000000 7 H 3.963102 0.000000 8 H 4.231060 3.128558 0.000000 9 C 2.172103 2.677147 3.899168 0.000000 10 O 3.147992 2.131938 4.313126 1.207409 0.000000 11 O 2.677523 3.908051 4.588708 1.377765 2.264408 12 C 4.056008 4.528854 5.609259 2.406907 2.682813 13 H 4.653860 4.230470 5.327407 2.714091 2.722136 14 H 4.533442 5.528008 6.221451 3.256206 3.729440 15 H 4.290785 4.693140 6.283026 2.678021 2.635931 16 C 5.610702 2.196474 2.699320 4.349440 3.992602 17 O 6.373735 3.334437 2.718127 5.292843 5.091617 18 O 6.281299 2.433983 4.013410 4.716015 4.023187 19 C 7.712044 3.883942 5.059683 6.103854 5.392052 20 H 7.999688 4.411445 5.093199 6.330611 5.737778 21 H 8.137776 4.256508 5.938093 6.400824 5.528158 22 H 8.167007 4.335183 5.230577 6.762639 6.099888 11 12 13 14 15 11 O 0.000000 12 C 1.452769 0.000000 13 H 2.089157 1.094662 0.000000 14 H 1.999115 1.094664 1.815995 0.000000 15 H 2.093722 1.094918 1.801806 1.815879 0.000000 16 C 5.263915 5.754085 5.125257 6.629319 6.180956 17 O 6.090373 6.623427 5.952317 7.402307 7.168077 18 O 5.640561 5.843501 5.121612 6.801483 6.090833 19 C 6.927781 6.985187 6.141445 7.895761 7.248417 20 H 6.974111 6.956385 6.024430 7.768564 7.346017 21 H 7.219084 7.108905 6.259082 8.054480 7.229521 22 H 7.682999 7.879845 7.087231 8.799990 8.150055 16 17 18 19 20 16 C 0.000000 17 O 1.210928 0.000000 18 O 1.375449 2.262147 0.000000 19 C 2.404783 2.676365 1.452465 0.000000 20 H 2.691740 2.668302 2.092438 1.094189 0.000000 21 H 3.253326 3.724644 1.997290 1.095341 1.815097 22 H 2.699472 2.678246 2.090943 1.094317 1.801487 21 22 21 H 0.000000 22 H 1.816410 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128218 2.170124 -0.124511 2 6 0 -2.172866 1.383417 -0.415222 3 6 0 0.853206 0.700984 -0.300378 4 6 0 0.190924 1.686682 0.315526 5 1 0 -1.207347 3.257856 -0.213783 6 1 0 -3.139925 1.779051 -0.723977 7 1 0 0.445669 0.148469 -1.160885 8 1 0 0.612690 2.216331 1.180893 9 6 0 -2.104621 -0.100197 -0.385450 10 8 0 -1.436780 -0.847121 -1.059193 11 8 0 -2.987197 -0.562056 0.566380 12 6 0 -3.057262 -2.002745 0.739711 13 1 0 -2.091411 -2.373028 1.097909 14 1 0 -3.844908 -2.112587 1.491932 15 1 0 -3.326522 -2.476733 -0.209858 16 6 0 2.193363 0.279349 0.163100 17 8 0 2.932109 0.816757 0.957953 18 8 0 2.545175 -0.881322 -0.485694 19 6 0 3.846747 -1.436946 -0.158822 20 1 0 3.889272 -1.673473 0.908649 21 1 0 3.879134 -2.338357 -0.780257 22 1 0 4.629262 -0.721600 -0.429898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4843027 0.4783507 0.3978632 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 407.0837698832 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.019400 0.010621 0.013233 Ang= 2.95 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) = -0.223991469733 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9943 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 0.001085777 -0.005242583 -0.002443242 2 6 0.005223680 0.000642504 -0.000335582 3 6 0.001769978 0.000357393 0.001854676 4 6 -0.002344322 0.002131078 -0.000663229 5 1 -0.000891031 0.001128744 0.001522143 6 1 -0.002115784 0.000119255 0.000462564 7 1 0.001670715 -0.000293980 -0.000892582 8 1 0.000457173 -0.000040374 0.000108372 9 6 -0.005123847 0.001425347 0.003420911 10 8 0.000272162 -0.001736687 -0.001981712 11 8 0.000451167 0.001360912 -0.000830074 12 6 0.000091020 -0.000449266 -0.000478173 13 1 -0.000080294 -0.000105732 0.000017273 14 1 -0.000119201 -0.000165759 0.000201926 15 1 0.000052306 -0.000146681 0.000106220 16 6 -0.000918965 0.002151130 -0.000722985 17 8 0.000190781 -0.000396677 0.001101385 18 8 -0.000091600 -0.000516387 -0.000443189 19 6 0.000158259 -0.000281544 -0.000163258 20 1 0.000035239 0.000039535 0.000134987 21 1 0.000158060 -0.000003829 -0.000023939 22 1 0.000068724 0.000023601 0.000047509 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242583 RMS 0.001512533 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 0.011936335 RMS 0.002454571 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 13 17 16 DE= 3.44D-04 DEPred=-8.19D-04 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.02D+00 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54595. Iteration 1 RMS(Cart)= 0.13891426 RMS(Int)= 0.01429744 Iteration 2 RMS(Cart)= 0.02951334 RMS(Int)= 0.00037663 Iteration 3 RMS(Cart)= 0.00051974 RMS(Int)= 0.00000892 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53161 -0.00005 -0.00547 0.00000 -0.00547 2.52614 R2 2.78213 0.00055 -0.00542 0.00000 -0.00542 2.77670 R3 2.06784 0.00148 0.00664 0.00000 0.00664 2.07448 R4 2.05890 0.00183 0.00684 0.00000 0.00684 2.06574 R5 2.80715 -0.00142 -0.00353 0.00000 -0.00353 2.80362 R6 2.52797 0.00104 0.00069 0.00000 0.00069 2.52866 R7 2.08027 0.00060 -0.00274 0.00000 -0.00274 2.07753 R8 2.79565 -0.00055 -0.00134 0.00000 -0.00134 2.79431 R9 2.07636 0.00018 0.00301 0.00000 0.00301 2.07937 R10 2.28167 0.00201 0.00089 0.00000 0.00089 2.28256 R11 2.60360 -0.00106 -0.00235 0.00000 -0.00235 2.60124 R12 2.74534 0.00086 0.00158 0.00000 0.00158 2.74691 R13 2.06861 -0.00004 -0.00028 0.00000 -0.00028 2.06833 R14 2.06862 0.00026 0.00056 0.00000 0.00056 2.06918 R15 2.06909 -0.00006 0.00004 0.00000 0.00004 2.06914 R16 2.28832 0.00080 -0.00004 0.00000 -0.00004 2.28829 R17 2.59922 0.00090 0.00225 0.00000 0.00225 2.60148 R18 2.74476 0.00045 0.00043 0.00000 0.00043 2.74519 R19 2.06772 0.00011 0.00018 0.00000 0.00018 2.06790 R20 2.06989 0.00006 -0.00015 0.00000 -0.00015 2.06975 R21 2.06796 0.00006 0.00075 0.00000 0.00075 2.06871 A1 2.17818 0.01194 0.01177 0.00000 0.01179 2.18997 A2 2.10557 -0.00585 -0.00496 0.00000 -0.00494 2.10064 A3 1.99939 -0.00607 -0.00684 0.00000 -0.00682 1.99257 A4 2.14169 -0.00470 -0.00326 0.00000 -0.00323 2.13846 A5 2.14877 0.00950 0.01150 0.00000 0.01153 2.16030 A6 1.99229 -0.00474 -0.00801 0.00000 -0.00798 1.98431 A7 2.14890 0.00275 0.00676 0.00000 0.00677 2.15567 A8 2.11092 -0.00196 -0.00423 0.00000 -0.00423 2.10669 A9 2.02329 -0.00079 -0.00248 0.00000 -0.00247 2.02082 A10 2.15069 0.00746 0.00839 0.00000 0.00839 2.15908 A11 2.00540 -0.00327 -0.00065 0.00000 -0.00065 2.00475 A12 2.12675 -0.00422 -0.00768 0.00000 -0.00768 2.11908 A13 2.25501 0.00155 -0.00509 0.00000 -0.00509 2.24993 A14 1.89570 -0.00082 0.00278 0.00000 0.00279 1.89849 A15 2.13228 -0.00075 0.00218 0.00000 0.00219 2.13447 A16 2.03282 0.00044 0.00253 0.00000 0.00253 2.03534 A17 1.90915 0.00010 -0.00542 0.00000 -0.00542 1.90373 A18 1.78871 0.00004 0.00124 0.00000 0.00124 1.78995 A19 1.91525 0.00027 0.00478 0.00000 0.00478 1.92004 A20 1.95634 -0.00018 -0.00114 0.00000 -0.00113 1.95521 A21 1.93300 -0.00012 0.00062 0.00000 0.00061 1.93361 A22 1.95580 -0.00007 -0.00008 0.00000 -0.00008 1.95573 A23 2.25468 0.00035 0.00284 0.00000 0.00285 2.25753 A24 1.90121 -0.00031 -0.00290 0.00000 -0.00288 1.89832 A25 2.12713 -0.00003 0.00015 0.00000 0.00016 2.12730 A26 2.03293 0.00018 0.00137 0.00000 0.00137 2.03430 A27 1.91460 -0.00001 -0.00633 0.00000 -0.00633 1.90827 A28 1.78608 0.00023 0.00270 0.00000 0.00270 1.78878 A29 1.91238 0.00002 0.00471 0.00000 0.00471 1.91709 A30 1.95460 0.00001 0.00036 0.00000 0.00035 1.95495 A31 1.93390 -0.00012 -0.00034 0.00000 -0.00035 1.93355 A32 1.95657 -0.00010 -0.00095 0.00000 -0.00094 1.95563 D1 3.12510 -0.00155 -0.00006 0.00000 -0.00005 3.12505 D2 -0.04981 0.00059 0.01593 0.00000 0.01593 -0.03388 D3 -0.02721 0.00062 0.01503 0.00000 0.01503 -0.01217 D4 3.08107 0.00276 0.03101 0.00000 0.03101 3.11208 D5 0.83844 0.00295 0.02059 0.00000 0.02059 0.85904 D6 -2.33059 0.00190 0.02311 0.00000 0.02311 -2.30748 D7 -2.29302 0.00090 0.00632 0.00000 0.00633 -2.28669 D8 0.82114 -0.00015 0.00885 0.00000 0.00884 0.82998 D9 -1.10370 -0.00200 -0.24379 0.00000 -0.24380 -1.34750 D10 2.05866 -0.00059 -0.23844 0.00000 -0.23844 1.82021 D11 2.00717 -0.00005 -0.22905 0.00000 -0.22905 1.77813 D12 -1.11366 0.00136 -0.22369 0.00000 -0.22369 -1.33735 D13 -0.04257 0.00002 0.00986 0.00000 0.00985 -0.03272 D14 3.12832 0.00111 0.00706 0.00000 0.00705 3.13537 D15 3.11258 -0.00053 0.00059 0.00000 0.00060 3.11319 D16 0.00029 0.00056 -0.00221 0.00000 -0.00220 -0.00191 D17 -0.19573 0.00089 0.11626 0.00000 0.11627 -0.07946 D18 2.96574 0.00017 0.10554 0.00000 0.10556 3.07130 D19 2.95849 0.00036 0.10764 0.00000 0.10763 3.06612 D20 -0.16322 -0.00036 0.09693 0.00000 0.09692 -0.06630 D21 -3.14040 -0.00080 -0.00497 0.00000 -0.00496 3.13782 D22 0.02020 0.00046 0.00008 0.00000 0.00008 0.02027 D23 1.11232 0.00007 0.07867 0.00000 0.07868 1.19100 D24 -3.09228 -0.00008 0.07559 0.00000 0.07560 -3.01668 D25 -1.01156 -0.00001 0.07837 0.00000 0.07836 -0.93320 D26 3.13258 0.00036 0.00792 0.00000 0.00793 3.14050 D27 0.00913 -0.00030 -0.00186 0.00000 -0.00187 0.00726 D28 1.05164 -0.00008 0.08594 0.00000 0.08594 1.13759 D29 3.12927 0.00004 0.08493 0.00000 0.08494 -3.06897 D30 -1.07501 0.00006 0.08743 0.00000 0.08742 -0.98758 Item Value Threshold Converged? Maximum Force 0.011936 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.466192 0.001800 NO RMS Displacement 0.155581 0.001200 NO Predicted change in Energy=-4.476297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464973 1.889007 0.145763 2 6 0 -2.298762 1.028349 -0.446712 3 6 0 0.795607 0.893500 -0.028949 4 6 0 -0.130955 1.561858 0.667694 5 1 0 -1.755557 2.938898 0.281367 6 1 0 -3.289249 1.321360 -0.804546 7 1 0 0.628655 0.504376 -1.043517 8 1 0 0.071558 1.931354 1.684177 9 6 0 -1.970239 -0.395893 -0.701098 10 8 0 -1.267812 -0.870503 -1.561512 11 8 0 -2.639909 -1.175445 0.214678 12 6 0 -2.441678 -2.612057 0.115611 13 1 0 -1.409994 -2.850724 0.392420 14 1 0 -3.162413 -3.002440 0.841617 15 1 0 -2.659148 -2.950954 -0.902598 16 6 0 2.131093 0.630877 0.548992 17 8 0 2.598258 1.002383 1.602576 18 8 0 2.850191 -0.144852 -0.332078 19 6 0 4.198801 -0.504620 0.070574 20 1 0 4.153461 -1.149157 0.953739 21 1 0 4.573932 -1.039034 -0.808788 22 1 0 4.778096 0.400455 0.279514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336773 0.000000 3 C 2.476244 3.125353 0.000000 4 C 1.469369 2.495180 1.338107 0.000000 5 H 1.097770 2.115507 3.284568 2.164445 0.000000 6 H 2.133844 1.093145 4.179792 3.492872 2.479485 7 H 2.777565 3.033231 1.099381 2.150236 3.656047 8 H 2.174727 3.312782 2.129833 1.100353 2.514234 9 C 2.488621 1.483611 3.124776 3.014854 3.483124 10 O 3.250932 2.431311 3.117396 3.489725 4.259769 11 O 3.282695 2.326053 4.017793 3.740709 4.208841 12 C 4.605913 3.686351 4.773870 4.802686 5.595653 13 H 4.746463 4.067094 4.365941 4.602455 5.800989 14 H 5.224152 4.318905 5.621579 5.482043 6.131282 15 H 5.094148 4.021512 5.241987 5.405835 6.075245 16 C 3.831080 4.557743 1.478685 2.449015 4.528204 17 O 4.406615 5.308583 2.433779 2.938642 4.944834 18 O 4.794326 5.282164 2.321934 3.577657 5.576625 19 C 6.149264 6.695962 3.680540 4.834632 6.881615 20 H 6.438173 6.952264 4.051334 5.078153 7.216701 21 H 6.778862 7.186034 4.314925 5.574997 7.554788 22 H 6.419470 7.141679 4.024732 5.059478 7.009445 6 7 8 9 10 6 H 0.000000 7 H 4.009306 0.000000 8 H 4.226211 3.128408 0.000000 9 C 2.167820 2.771639 3.908267 0.000000 10 O 3.076275 2.399000 4.492083 1.207878 0.000000 11 O 2.773895 3.884374 4.377634 1.376519 2.265058 12 C 4.127570 4.525779 5.423959 2.408454 2.687696 13 H 4.729758 4.180275 5.170290 2.745151 2.785559 14 H 4.628302 5.497607 5.959093 3.255048 3.729570 15 H 4.319642 4.771668 6.163205 2.653966 2.588100 16 C 5.629293 2.193036 2.687298 4.408844 4.273280 17 O 6.368572 3.336039 2.693299 5.304079 5.335321 18 O 6.329749 2.421336 4.012072 4.841048 4.358444 19 C 7.756992 3.873657 5.056859 6.218067 5.716768 20 H 8.036725 4.375781 5.165755 6.387926 5.982837 21 H 8.209817 4.242926 5.942176 6.576580 5.892450 22 H 8.191783 4.356498 5.144729 6.865552 6.446528 11 12 13 14 15 11 O 0.000000 12 C 1.453604 0.000000 13 H 2.085868 1.094512 0.000000 14 H 2.000993 1.094963 1.815425 0.000000 15 H 2.097882 1.094940 1.802083 1.816097 0.000000 16 C 5.112439 5.622693 4.968436 6.427117 6.154920 17 O 5.840170 6.377789 5.690079 7.057124 7.038827 18 O 5.612688 5.855886 5.098609 6.759791 6.209068 19 C 6.873044 6.967013 6.088215 7.811599 7.345957 20 H 6.833504 6.807230 5.844864 7.547797 7.287256 21 H 7.287359 7.248979 6.366513 8.150450 7.482091 22 H 7.583829 7.824783 6.991092 8.657213 8.242690 16 17 18 19 20 16 C 0.000000 17 O 1.210908 0.000000 18 O 1.376642 2.263295 0.000000 19 C 2.407001 2.679520 1.452691 0.000000 20 H 2.724393 2.732905 2.088173 1.094286 0.000000 21 H 3.255708 3.726305 1.999524 1.095263 1.815330 22 H 2.670644 2.620020 2.094808 1.094714 1.801678 21 22 21 H 0.000000 22 H 1.816098 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153910 2.134821 -0.121249 2 6 0 -2.198702 1.367427 -0.447560 3 6 0 0.848479 0.688902 -0.298835 4 6 0 0.155711 1.645155 0.330596 5 1 0 -1.230697 3.228592 -0.174795 6 1 0 -3.158203 1.784599 -0.764247 7 1 0 0.483987 0.164559 -1.193736 8 1 0 0.551593 2.143776 1.228054 9 6 0 -2.167711 -0.115827 -0.437518 10 8 0 -1.679875 -0.869974 -1.245137 11 8 0 -2.842140 -0.565539 0.675006 12 6 0 -2.920262 -2.006332 0.851012 13 1 0 -1.921326 -2.394154 1.073896 14 1 0 -3.599071 -2.105440 1.704439 15 1 0 -3.325446 -2.472793 -0.052943 16 6 0 2.178413 0.271181 0.194413 17 8 0 2.837527 0.725054 1.103185 18 8 0 2.625631 -0.779922 -0.573910 19 6 0 3.928129 -1.325499 -0.233095 20 1 0 3.882533 -1.777095 0.762618 21 1 0 4.083605 -2.074610 -1.016842 22 1 0 4.682991 -0.533357 -0.266183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4576431 0.4703608 0.4026767 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 406.1629068222 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.011416 0.005921 0.006097 Ang= 1.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.008149 -0.004860 -0.007100 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224499565591 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9943 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 0.000251203 -0.001525065 -0.001075789 2 6 0.001500633 0.000455087 0.000083644 3 6 0.000528599 -0.000160360 0.000324640 4 6 -0.000752365 0.000728299 -0.000049836 5 1 -0.000220927 0.000291767 0.000459555 6 1 -0.000758497 -0.000025284 0.000350625 7 1 0.000251463 -0.000304276 -0.000132739 8 1 0.000169926 -0.000068971 0.000012199 9 6 -0.000948733 -0.000046200 0.000746073 10 8 0.000243361 -0.000088405 -0.000249304 11 8 -0.000153862 0.000591248 -0.000285214 12 6 0.000142906 -0.000133350 -0.000312092 13 1 -0.000068051 -0.000067817 0.000003452 14 1 -0.000034056 0.000036936 0.000100203 15 1 0.000041182 -0.000077735 0.000060241 16 6 -0.000309037 0.000749582 -0.000149534 17 8 0.000056981 -0.000200027 0.000339185 18 8 -0.000015355 -0.000159167 -0.000382264 19 6 0.000041274 0.000003579 0.000119871 20 1 0.000054545 0.000028685 0.000022347 21 1 -0.000053948 0.000003060 -0.000031158 22 1 0.000032759 -0.000031586 0.000045895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525065 RMS 0.000426802 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 0.002153471 RMS 0.000451135 Search for a local minimum. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 17 16 18 ITU= 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00115 0.00239 0.00988 0.01077 Eigenvalues --- 0.01912 0.01983 0.02069 0.02075 0.02338 Eigenvalues --- 0.02590 0.03057 0.03408 0.05093 0.05765 Eigenvalues --- 0.10264 0.10276 0.10908 0.10919 0.15726 Eigenvalues --- 0.15845 0.15997 0.16000 0.16002 0.16006 Eigenvalues --- 0.16019 0.16057 0.16084 0.16136 0.21461 Eigenvalues --- 0.21779 0.22058 0.24738 0.24933 0.24988 Eigenvalues --- 0.25005 0.25026 0.25103 0.29816 0.32733 Eigenvalues --- 0.33727 0.34098 0.34123 0.34155 0.34217 Eigenvalues --- 0.34226 0.34309 0.34319 0.34331 0.34902 Eigenvalues --- 0.36282 0.37801 0.37881 0.41053 0.49658 Eigenvalues --- 0.49852 0.57726 0.63385 0.99711 1.01274 RFO step: Lambda=-4.43932586D-04 EMin= 3.50668794D-07 Quartic linear search produced a step of -0.00513. Iteration 1 RMS(Cart)= 0.17053668 RMS(Int)= 0.04328181 Iteration 2 RMS(Cart)= 0.11842250 RMS(Int)= 0.00691246 Iteration 3 RMS(Cart)= 0.01065497 RMS(Int)= 0.00002873 Iteration 4 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000759 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52614 -0.00061 -0.00002 -0.00549 -0.00552 2.52062 R2 2.77670 -0.00008 -0.00002 -0.00532 -0.00534 2.77136 R3 2.07448 0.00039 0.00003 0.00835 0.00838 2.08286 R4 2.06574 0.00057 0.00003 0.00585 0.00588 2.07162 R5 2.80362 -0.00039 -0.00002 -0.00481 -0.00483 2.79879 R6 2.52866 0.00036 0.00000 -0.00092 -0.00091 2.52774 R7 2.07753 0.00019 -0.00001 0.00366 0.00365 2.08118 R8 2.79431 -0.00026 -0.00001 0.00163 0.00163 2.79594 R9 2.07937 0.00002 0.00001 0.00362 0.00364 2.08300 R10 2.28256 0.00035 0.00000 0.00184 0.00185 2.28441 R11 2.60124 -0.00045 -0.00001 -0.00123 -0.00124 2.60000 R12 2.74691 0.00026 0.00001 0.00007 0.00007 2.74699 R13 2.06833 -0.00005 0.00000 0.00008 0.00008 2.06840 R14 2.06918 0.00008 0.00000 -0.00037 -0.00037 2.06881 R15 2.06914 -0.00004 0.00000 -0.00052 -0.00052 2.06862 R16 2.28829 0.00026 0.00000 0.00132 0.00132 2.28960 R17 2.60148 0.00026 0.00001 -0.00292 -0.00291 2.59856 R18 2.74519 0.00011 0.00000 -0.00016 -0.00015 2.74503 R19 2.06790 0.00000 0.00000 0.00101 0.00101 2.06891 R20 2.06975 0.00001 0.00000 -0.00057 -0.00057 2.06918 R21 2.06871 0.00000 0.00000 -0.00081 -0.00080 2.06791 A1 2.18997 0.00215 0.00005 0.00427 0.00432 2.19429 A2 2.10064 -0.00101 -0.00002 -0.00007 -0.00010 2.10054 A3 1.99257 -0.00114 -0.00003 -0.00423 -0.00427 1.98830 A4 2.13846 -0.00067 -0.00001 -0.00003 -0.00006 2.13841 A5 2.16030 0.00141 0.00005 -0.00814 -0.00810 2.15220 A6 1.98431 -0.00073 -0.00003 0.00830 0.00826 1.99257 A7 2.15567 0.00060 0.00003 -0.00227 -0.00226 2.15341 A8 2.10669 -0.00048 -0.00002 -0.00302 -0.00306 2.10364 A9 2.02082 -0.00012 -0.00001 0.00525 0.00522 2.02604 A10 2.15908 0.00141 0.00004 -0.00080 -0.00077 2.15832 A11 2.00475 -0.00051 0.00000 0.00120 0.00120 2.00594 A12 2.11908 -0.00090 -0.00003 -0.00030 -0.00034 2.11874 A13 2.24993 0.00003 -0.00002 0.00778 0.00776 2.25768 A14 1.89849 -0.00018 0.00001 -0.00582 -0.00581 1.89268 A15 2.13447 0.00015 0.00001 -0.00200 -0.00199 2.13248 A16 2.03534 -0.00003 0.00001 -0.00177 -0.00176 2.03358 A17 1.90373 0.00010 -0.00002 0.00917 0.00916 1.91289 A18 1.78995 -0.00016 0.00001 -0.00459 -0.00459 1.78537 A19 1.92004 0.00017 0.00002 -0.00519 -0.00517 1.91487 A20 1.95521 -0.00006 0.00000 0.00055 0.00055 1.95576 A21 1.93361 -0.00006 0.00000 -0.00165 -0.00164 1.93197 A22 1.95573 0.00001 0.00000 0.00170 0.00168 1.95741 A23 2.25753 0.00014 0.00001 -0.00199 -0.00198 2.25555 A24 1.89832 -0.00012 -0.00001 0.00140 0.00139 1.89971 A25 2.12730 -0.00002 0.00000 0.00060 0.00060 2.12790 A26 2.03430 -0.00016 0.00001 -0.00194 -0.00193 2.03237 A27 1.90827 0.00008 -0.00003 0.00779 0.00776 1.91604 A28 1.78878 -0.00011 0.00001 -0.00330 -0.00329 1.78549 A29 1.91709 0.00008 0.00002 -0.00581 -0.00580 1.91129 A30 1.95495 0.00002 0.00000 0.00036 0.00036 1.95531 A31 1.93355 -0.00008 0.00000 0.00034 0.00035 1.93390 A32 1.95563 0.00002 0.00000 0.00045 0.00044 1.95606 D1 3.12505 -0.00041 0.00000 -0.02231 -0.02230 3.10274 D2 -0.03388 0.00003 0.00007 -0.01168 -0.01162 -0.04551 D3 -0.01217 0.00006 0.00006 -0.01491 -0.01484 -0.02701 D4 3.11208 0.00049 0.00013 -0.00428 -0.00415 3.10793 D5 0.85904 0.00040 0.00009 0.00863 0.00871 0.86775 D6 -2.30748 0.00026 0.00010 0.01300 0.01310 -2.29438 D7 -2.28669 -0.00004 0.00003 0.00164 0.00167 -2.28502 D8 0.82998 -0.00018 0.00004 0.00602 0.00606 0.83604 D9 -1.34750 -0.00013 -0.00104 0.38773 0.38668 -0.96082 D10 1.82021 0.00014 -0.00102 0.38948 0.38846 2.20867 D11 1.77813 0.00027 -0.00098 0.39746 0.39649 2.17462 D12 -1.33735 0.00053 -0.00095 0.39921 0.39827 -0.93908 D13 -0.03272 -0.00010 0.00004 -0.02326 -0.02321 -0.05593 D14 3.13537 0.00005 0.00003 -0.02794 -0.02789 3.10748 D15 3.11319 -0.00015 0.00000 -0.01185 -0.01186 3.10133 D16 -0.00191 0.00000 -0.00001 -0.01652 -0.01654 -0.01845 D17 -0.07946 0.00026 0.00050 0.19489 0.19537 0.11591 D18 3.07130 0.00003 0.00045 0.19314 0.19358 -3.01830 D19 3.06612 0.00021 0.00046 0.20547 0.20594 -3.01112 D20 -0.06630 -0.00002 0.00041 0.20373 0.20415 0.13786 D21 3.13782 -0.00017 -0.00002 -0.00692 -0.00694 3.13088 D22 0.02027 0.00008 0.00000 -0.00549 -0.00550 0.01478 D23 1.19100 0.00006 0.00034 -0.09867 -0.09833 1.09267 D24 -3.01668 -0.00004 0.00032 -0.09632 -0.09601 -3.11270 D25 -0.93320 -0.00004 0.00033 -0.09923 -0.09888 -1.03208 D26 3.14050 0.00014 0.00003 0.00368 0.00372 -3.13897 D27 0.00726 -0.00006 -0.00001 0.00211 0.00210 0.00936 D28 1.13759 0.00000 0.00037 -0.10170 -0.10133 1.03626 D29 -3.06897 -0.00001 0.00036 -0.09952 -0.09917 3.11504 D30 -0.98758 -0.00001 0.00037 -0.10342 -0.10303 -1.09062 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.982218 0.001800 NO RMS Displacement 0.262513 0.001200 NO Predicted change in Energy=-4.077381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390265 1.852599 0.126240 2 6 0 -2.246751 0.961771 -0.375778 3 6 0 0.855681 0.827517 -0.013887 4 6 0 -0.052011 1.554657 0.646869 5 1 0 -1.666786 2.917783 0.187673 6 1 0 -3.250706 1.237839 -0.718758 7 1 0 0.657029 0.347111 -0.984784 8 1 0 0.171785 1.994797 1.632369 9 6 0 -1.928522 -0.476743 -0.527234 10 8 0 -1.004261 -1.000821 -1.103791 11 8 0 -2.914912 -1.208391 0.093024 12 6 0 -2.781837 -2.654881 0.037937 13 1 0 -1.866847 -2.959412 0.555719 14 1 0 -3.682181 -2.991916 0.561679 15 1 0 -2.763678 -2.984546 -1.005751 16 6 0 2.204409 0.611761 0.554827 17 8 0 2.634331 0.918534 1.645260 18 8 0 2.984668 -0.024879 -0.381541 19 6 0 4.351619 -0.322305 0.009682 20 1 0 4.351832 -0.966004 0.895282 21 1 0 4.739925 -0.839322 -0.873976 22 1 0 4.886439 0.611591 0.207866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333854 0.000000 3 C 2.472792 3.126351 0.000000 4 C 1.466542 2.492831 1.337623 0.000000 5 H 1.102204 2.116558 3.282175 2.162515 0.000000 6 H 2.133822 1.096255 4.186600 3.492415 2.480451 7 H 2.773496 3.029956 1.101314 2.150162 3.658295 8 H 2.174545 3.308944 2.130825 1.102278 2.513840 9 C 2.478423 1.481057 3.117114 3.004396 3.478851 10 O 3.131131 2.434245 2.826675 3.240688 4.178788 11 O 3.419841 2.318581 4.286458 4.017136 4.311855 12 C 4.718225 3.679355 5.036002 5.054004 5.685098 13 H 4.854589 4.048172 4.698664 4.866083 5.892105 14 H 5.376971 4.309400 5.959155 5.818653 6.255097 15 H 5.154187 4.029578 5.349334 5.539735 6.120860 16 C 3.826884 4.560850 1.479545 2.447234 4.520916 17 O 4.401962 5.283127 2.434061 2.935621 4.961971 18 O 4.787776 5.323650 2.322571 3.574071 5.533469 19 C 6.141093 6.733195 3.680249 4.829177 6.837473 20 H 6.442640 6.990937 4.033160 5.080283 7.197795 21 H 6.769498 7.232274 4.313405 5.568372 7.502592 22 H 6.398732 7.165589 4.042624 5.046819 6.947206 6 7 8 9 10 6 H 0.000000 7 H 4.016785 0.000000 8 H 4.220691 3.130466 0.000000 9 C 2.173624 2.751937 3.896624 0.000000 10 O 3.194739 2.142654 4.224142 1.208856 0.000000 11 O 2.599190 4.042279 4.707196 1.375861 2.264075 12 C 3.993206 4.678003 5.734597 2.406627 2.683139 13 H 4.599595 4.435786 5.464374 2.709288 2.708157 14 H 4.440328 5.689410 6.392710 3.253790 3.729545 15 H 4.260058 4.775104 6.353777 2.686176 2.653362 16 C 5.636690 2.198824 2.684295 4.408720 3.955629 17 O 6.350134 3.339668 2.687497 5.242724 4.947784 18 O 6.370876 2.433142 4.005900 4.936075 4.169612 19 C 7.794872 3.884209 5.047087 6.304943 5.512319 20 H 8.078405 4.348619 5.175174 6.458000 5.717100 21 H 8.257656 4.253227 5.931433 6.687292 5.751050 22 H 8.213644 4.402303 5.115704 6.940355 6.246653 11 12 13 14 15 11 O 0.000000 12 C 1.453642 0.000000 13 H 2.092511 1.094552 0.000000 14 H 1.997323 1.094768 1.815635 0.000000 15 H 2.094016 1.094666 1.800868 1.816739 0.000000 16 C 5.452858 5.983375 5.415570 6.902063 6.328564 17 O 6.142259 6.684883 6.040379 7.507603 7.169408 18 O 6.035806 6.351807 5.746924 7.357978 6.495594 19 C 7.320831 7.505192 6.776564 8.483718 7.664600 20 H 7.314911 7.380825 6.539185 8.292223 7.636682 21 H 7.724495 7.791325 7.084367 8.810598 7.805345 22 H 8.011654 8.336737 7.647218 9.302241 8.539869 16 17 18 19 20 16 C 0.000000 17 O 1.211605 0.000000 18 O 1.375100 2.262894 0.000000 19 C 2.404199 2.676542 1.452609 0.000000 20 H 2.686387 2.657773 2.094070 1.094822 0.000000 21 H 3.252071 3.724263 1.996682 1.094961 1.815747 22 H 2.704379 2.689294 2.090270 1.094290 1.801985 21 22 21 H 0.000000 22 H 1.815764 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046989 2.127558 -0.210880 2 6 0 -2.121155 1.381973 -0.474386 3 6 0 0.901103 0.606068 -0.279458 4 6 0 0.242780 1.628706 0.277371 5 1 0 -1.081425 3.221014 -0.345128 6 1 0 -3.072606 1.815026 -0.804511 7 1 0 0.505612 0.017833 -1.122345 8 1 0 0.655584 2.175272 1.141012 9 6 0 -2.135317 -0.094341 -0.356791 10 8 0 -1.408807 -0.911423 -0.872440 11 8 0 -3.186329 -0.456338 0.453966 12 6 0 -3.372162 -1.880460 0.678509 13 1 0 -2.495267 -2.288926 1.190617 14 1 0 -4.265081 -1.902069 1.311553 15 1 0 -3.532267 -2.387359 -0.278420 16 6 0 2.223570 0.192061 0.238938 17 8 0 2.818860 0.582556 1.219311 18 8 0 2.749147 -0.764226 -0.597832 19 6 0 4.053611 -1.292407 -0.238009 20 1 0 4.007090 -1.749203 0.755877 21 1 0 4.229439 -2.034793 -1.023431 22 1 0 4.793300 -0.486305 -0.261037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031862 0.4432986 0.3822882 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 405.3300095272 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.002445 0.014626 0.013309 Ang= 2.28 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) = -0.224553044391 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9943 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 0.001342029 0.004283976 0.001036642 2 6 -0.002493655 -0.002135014 -0.002494198 3 6 0.001729285 0.000811477 0.001084055 4 6 0.000964207 0.000968186 0.001444180 5 1 -0.000095533 -0.001427112 0.000488933 6 1 0.000600534 -0.000387183 0.000745337 7 1 0.001373099 0.000239839 -0.000537451 8 1 0.000072421 -0.000037234 -0.001118278 9 6 -0.002431387 0.000569857 0.000173688 10 8 -0.000401370 -0.001785714 -0.000789615 11 8 -0.000101100 -0.000650324 -0.000160949 12 6 -0.000166562 -0.000088409 -0.000091855 13 1 -0.000025233 0.000148560 0.000060465 14 1 -0.000145219 -0.000370092 0.000113592 15 1 -0.000038031 -0.000001934 0.000047483 16 6 -0.001196040 0.000692666 0.000908575 17 8 0.000138931 -0.000187575 -0.000261536 18 8 0.000381088 -0.000507906 -0.000371533 19 6 0.000240764 -0.000096463 -0.000220825 20 1 -0.000088873 0.000152808 -0.000101222 21 1 0.000281289 -0.000166265 -0.000067590 22 1 0.000059355 -0.000026144 0.000112102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283976 RMS 0.001018555 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 0.008815696 RMS 0.002105043 Search for a local minimum. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -5.35D-05 DEPred=-4.08D-04 R= 1.31D-01 Trust test= 1.31D-01 RLast= 9.16D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00094 0.00268 0.00857 0.00989 Eigenvalues --- 0.01485 0.01915 0.02001 0.02068 0.02077 Eigenvalues --- 0.02547 0.03049 0.03410 0.05122 0.05321 Eigenvalues --- 0.10151 0.10257 0.10904 0.10928 0.12850 Eigenvalues --- 0.15783 0.15945 0.15998 0.16000 0.16002 Eigenvalues --- 0.16007 0.16031 0.16073 0.16119 0.18770 Eigenvalues --- 0.21876 0.22082 0.23194 0.24856 0.24991 Eigenvalues --- 0.24999 0.25031 0.25347 0.26760 0.33677 Eigenvalues --- 0.34084 0.34117 0.34133 0.34208 0.34225 Eigenvalues --- 0.34244 0.34314 0.34330 0.34499 0.35007 Eigenvalues --- 0.35445 0.37786 0.37900 0.41833 0.49379 Eigenvalues --- 0.50158 0.57980 0.77387 0.99641 1.01307 RFO step: Lambda=-1.45081141D-03 EMin= 1.49149463D-05 Quartic linear search produced a step of -0.39592. Iteration 1 RMS(Cart)= 0.28697063 RMS(Int)= 0.01498409 Iteration 2 RMS(Cart)= 0.02474910 RMS(Int)= 0.00045583 Iteration 3 RMS(Cart)= 0.00040187 RMS(Int)= 0.00040010 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00040010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52062 0.00738 0.00218 -0.02445 -0.02226 2.49835 R2 2.77136 0.00354 0.00211 -0.02083 -0.01871 2.75265 R3 2.08286 -0.00133 -0.00332 0.03409 0.03077 2.11363 R4 2.07162 -0.00088 -0.00233 0.03258 0.03026 2.10188 R5 2.79879 0.00147 0.00191 -0.01509 -0.01317 2.78562 R6 2.52774 0.00122 0.00036 0.00273 0.00309 2.53083 R7 2.08118 0.00012 -0.00145 -0.00188 -0.00333 2.07785 R8 2.79594 -0.00015 -0.00064 -0.00300 -0.00364 2.79229 R9 2.08300 -0.00100 -0.00144 0.01293 0.01149 2.09450 R10 2.28441 0.00084 -0.00073 0.00422 0.00349 2.28790 R11 2.60000 0.00084 0.00049 -0.01155 -0.01105 2.58895 R12 2.74699 0.00027 -0.00003 0.00519 0.00516 2.75215 R13 2.06840 -0.00003 -0.00003 -0.00241 -0.00244 2.06596 R14 2.06881 0.00029 0.00015 0.00060 0.00075 2.06956 R15 2.06862 -0.00005 0.00020 -0.00144 -0.00124 2.06738 R16 2.28960 -0.00023 -0.00052 0.00349 0.00297 2.29257 R17 2.59856 0.00124 0.00115 0.00002 0.00118 2.59974 R18 2.74503 0.00042 0.00006 0.00124 0.00130 2.74634 R19 2.06891 -0.00017 -0.00040 0.00065 0.00025 2.06917 R20 2.06918 0.00023 0.00023 -0.00180 -0.00158 2.06760 R21 2.06791 0.00003 0.00032 -0.00049 -0.00017 2.06774 A1 2.19429 0.00882 -0.00171 0.06639 0.06306 2.25735 A2 2.10054 -0.00461 0.00004 -0.02056 -0.02217 2.07837 A3 1.98830 -0.00422 0.00169 -0.04692 -0.04684 1.94147 A4 2.13841 -0.00413 0.00002 -0.01442 -0.01565 2.12275 A5 2.15220 0.00842 0.00321 0.03298 0.03493 2.18713 A6 1.99257 -0.00429 -0.00327 -0.01802 -0.02254 1.97002 A7 2.15341 0.00149 0.00089 0.02109 0.02197 2.17538 A8 2.10364 -0.00050 0.00121 -0.02502 -0.02382 2.07981 A9 2.02604 -0.00099 -0.00207 0.00372 0.00165 2.02769 A10 2.15832 0.00527 0.00030 0.03705 0.03736 2.19567 A11 2.00594 -0.00251 -0.00047 -0.00499 -0.00547 2.00048 A12 2.11874 -0.00278 0.00013 -0.03198 -0.03185 2.08689 A13 2.25768 0.00198 -0.00307 0.00362 0.00031 2.25800 A14 1.89268 -0.00044 0.00230 -0.00937 -0.00731 1.88537 A15 2.13248 -0.00156 0.00079 0.00474 0.00528 2.13776 A16 2.03358 0.00046 0.00070 -0.00741 -0.00671 2.02687 A17 1.91289 -0.00032 -0.00362 0.01213 0.00846 1.92135 A18 1.78537 0.00050 0.00182 -0.02220 -0.02037 1.76500 A19 1.91487 0.00001 0.00205 0.01236 0.01438 1.92925 A20 1.95576 -0.00011 -0.00022 -0.00317 -0.00338 1.95237 A21 1.93197 0.00006 0.00065 -0.00456 -0.00399 1.92798 A22 1.95741 -0.00012 -0.00067 0.00535 0.00473 1.96214 A23 2.25555 0.00033 0.00078 0.00328 0.00396 2.25951 A24 1.89971 -0.00007 -0.00055 -0.00282 -0.00347 1.89624 A25 2.12790 -0.00026 -0.00024 -0.00029 -0.00063 2.12727 A26 2.03237 0.00047 0.00076 -0.01274 -0.01197 2.02040 A27 1.91604 -0.00027 -0.00307 0.00736 0.00427 1.92031 A28 1.78549 0.00043 0.00130 -0.01666 -0.01535 1.77014 A29 1.91129 0.00010 0.00229 0.00780 0.01009 1.92138 A30 1.95531 -0.00007 -0.00014 0.00153 0.00139 1.95670 A31 1.93390 -0.00011 -0.00014 -0.00350 -0.00367 1.93023 A32 1.95606 -0.00006 -0.00017 0.00322 0.00308 1.95914 D1 3.10274 -0.00076 0.00883 -0.13955 -0.13085 2.97189 D2 -0.04551 0.00046 0.00460 -0.03531 -0.03088 -0.07639 D3 -0.02701 0.00041 0.00587 -0.02004 -0.01400 -0.04101 D4 3.10793 0.00163 0.00164 0.08419 0.08597 -3.08929 D5 0.86775 0.00200 -0.00345 0.11011 0.10640 0.97415 D6 -2.29438 0.00112 -0.00519 0.11381 0.10839 -2.18599 D7 -2.28502 0.00088 -0.00066 -0.00261 -0.00304 -2.28807 D8 0.83604 0.00000 -0.00240 0.00109 -0.00106 0.83498 D9 -0.96082 -0.00120 -0.15309 0.08635 -0.06669 -1.02751 D10 2.20867 -0.00040 -0.15380 0.12792 -0.02587 2.18280 D11 2.17462 -0.00008 -0.15698 0.18267 0.02569 2.20031 D12 -0.93908 0.00073 -0.15768 0.22425 0.06651 -0.87257 D13 -0.05593 0.00015 0.00919 -0.07170 -0.06257 -0.11850 D14 3.10748 0.00107 0.01104 -0.07601 -0.06500 3.04248 D15 3.10133 -0.00012 0.00469 -0.05546 -0.05074 3.05059 D16 -0.01845 0.00081 0.00655 -0.05977 -0.05316 -0.07161 D17 0.11591 0.00014 -0.07735 0.27573 0.19844 0.31435 D18 -3.01830 0.00005 -0.07664 0.24808 0.17147 -2.84683 D19 -3.01112 -0.00013 -0.08154 0.29065 0.20908 -2.80203 D20 0.13786 -0.00022 -0.08083 0.26300 0.18211 0.31997 D21 3.13088 -0.00030 0.00275 -0.04374 -0.04103 3.08986 D22 0.01478 0.00037 0.00218 -0.00576 -0.00355 0.01123 D23 1.09267 -0.00004 0.03893 0.05054 0.08954 1.18220 D24 -3.11270 -0.00005 0.03801 0.04058 0.07863 -3.03407 D25 -1.03208 0.00008 0.03915 0.04049 0.07954 -0.95255 D26 -3.13897 0.00003 -0.00147 0.04218 0.04068 -3.09829 D27 0.00936 -0.00005 -0.00083 0.01693 0.01613 0.02549 D28 1.03626 -0.00010 0.04012 0.04999 0.09014 1.12639 D29 3.11504 -0.00006 0.03926 0.04619 0.08548 -3.08266 D30 -1.09062 0.00014 0.04079 0.04461 0.08535 -1.00527 Item Value Threshold Converged? Maximum Force 0.008816 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 1.023374 0.001800 NO RMS Displacement 0.298352 0.001200 NO Predicted change in Energy=-1.147520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282795 1.704341 0.037844 2 6 0 -2.216442 0.879081 -0.403881 3 6 0 0.994592 0.704552 -0.070757 4 6 0 0.042923 1.403594 0.561128 5 1 0 -1.526082 2.790222 0.150467 6 1 0 -3.247137 1.231353 -0.629067 7 1 0 0.853525 0.178519 -1.025954 8 1 0 0.248385 1.822368 1.566551 9 6 0 -2.066232 -0.580559 -0.544654 10 8 0 -1.268037 -1.210698 -1.201626 11 8 0 -3.079248 -1.180464 0.155949 12 6 0 -3.138431 -2.633669 0.080327 13 1 0 -2.276902 -3.071616 0.591394 14 1 0 -4.074098 -2.835076 0.612631 15 1 0 -3.172451 -2.962662 -0.962490 16 6 0 2.330797 0.584347 0.548486 17 8 0 2.667430 0.773349 1.698596 18 8 0 3.225602 0.173800 -0.412446 19 6 0 4.586548 -0.049354 0.045930 20 1 0 4.610445 -0.879313 0.759740 21 1 0 5.092951 -0.297776 -0.891596 22 1 0 4.983619 0.862397 0.502350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322072 0.000000 3 C 2.489550 3.232982 0.000000 4 C 1.456640 2.512188 1.339258 0.000000 5 H 1.118486 2.106267 3.279139 2.133813 0.000000 6 H 2.127705 1.112266 4.310625 3.502959 2.449444 7 H 2.832607 3.209744 1.099551 2.162572 3.723908 8 H 2.166884 3.293596 2.118281 1.108360 2.467948 9 C 2.484723 1.474085 3.353317 3.099702 3.483837 10 O 3.167642 2.429618 3.172781 3.414739 4.231088 11 O 3.400484 2.302079 4.494535 4.073018 4.263649 12 C 4.718425 3.663869 5.314925 5.162527 5.658904 13 H 4.909626 4.074584 5.039897 5.040834 5.926153 14 H 5.359857 4.275412 6.219936 5.909216 6.192735 15 H 5.133458 3.998122 5.622090 5.632427 6.086451 16 C 3.817484 4.655240 1.477618 2.430163 4.460921 17 O 4.385102 5.318252 2.435925 2.929007 4.904082 18 O 4.782359 5.487563 2.318590 3.548195 5.453535 19 C 6.125740 6.880770 3.672076 4.798022 6.740799 20 H 6.475081 7.145093 4.033950 5.110124 7.175909 21 H 6.747034 7.419575 4.298254 5.523392 7.377888 22 H 6.339762 7.256888 4.033077 4.970597 6.798275 6 7 8 9 10 6 H 0.000000 7 H 4.252223 0.000000 8 H 4.169978 3.128821 0.000000 9 C 2.164413 3.054968 3.948253 0.000000 10 O 3.195038 2.542009 4.377423 1.210703 0.000000 11 O 2.541908 4.325555 4.698930 1.370012 2.263715 12 C 3.931088 5.006793 5.790998 2.399057 2.677055 13 H 4.576726 4.793617 5.592771 2.745970 2.774120 14 H 4.331458 6.004014 6.425388 3.233216 3.715388 15 H 4.207910 5.106811 6.402709 2.659459 2.598722 16 C 5.737472 2.196791 2.627849 4.678229 4.385964 17 O 6.372588 3.326748 2.640010 5.410434 5.275948 18 O 6.562141 2.450136 3.936753 5.346967 4.767855 19 C 7.966332 3.890543 4.963395 6.700034 6.097646 20 H 8.253804 4.292105 5.193996 6.809458 6.205911 21 H 8.483173 4.268214 5.831579 7.173161 6.433640 22 H 8.316344 4.456578 4.947374 7.271778 6.803269 11 12 13 14 15 11 O 0.000000 12 C 1.456375 0.000000 13 H 2.099959 1.093261 0.000000 14 H 1.983942 1.095164 1.812820 0.000000 15 H 2.106140 1.094012 1.796785 1.819410 0.000000 16 C 5.704141 6.362960 5.882073 7.260802 6.719379 17 O 6.262703 6.923481 6.360508 7.723228 7.425858 18 O 6.473657 6.973209 6.466682 7.961768 7.146680 19 C 7.749577 8.145869 7.519211 9.115272 8.349032 20 H 7.719238 7.973986 7.229805 8.903254 8.238925 21 H 8.286213 8.611428 8.013000 9.629921 8.684671 22 H 8.324848 8.852587 8.258302 9.783952 9.126791 16 17 18 19 20 16 C 0.000000 17 O 1.213176 0.000000 18 O 1.375723 2.264401 0.000000 19 C 2.396362 2.662923 1.453299 0.000000 20 H 2.717301 2.718097 2.097822 1.094955 0.000000 21 H 3.237510 3.706691 1.984682 1.094126 1.816014 22 H 2.667754 2.608384 2.098009 1.094200 1.799739 21 22 21 H 0.000000 22 H 1.816876 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 -0.929484 1.999710 -0.257335 2 6 0 -2.070182 1.373311 -0.490378 3 6 0 1.024136 0.457065 -0.295782 4 6 0 0.330457 1.467605 0.243877 5 1 0 -0.895939 3.114982 -0.335138 6 1 0 -3.004290 1.930217 -0.723684 7 1 0 0.671791 -0.168300 -1.128719 8 1 0 0.724352 1.982905 1.142640 9 6 0 -2.285187 -0.079724 -0.366314 10 8 0 -1.725888 -0.990246 -0.935466 11 8 0 -3.340242 -0.281026 0.484137 12 6 0 -3.749930 -1.664558 0.681687 13 1 0 -2.972472 -2.213115 1.220076 14 1 0 -4.651566 -1.533287 1.289309 15 1 0 -3.960324 -2.143468 -0.279167 16 6 0 2.346252 0.110480 0.265682 17 8 0 2.826138 0.397875 1.342209 18 8 0 3.022160 -0.665503 -0.647343 19 6 0 4.328409 -1.143262 -0.225987 20 1 0 4.222317 -1.821796 0.626810 21 1 0 4.669605 -1.663336 -1.126110 22 1 0 4.972356 -0.297368 0.032990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7683870 0.3900623 0.3532482 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 400.6136389082 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.002653 0.004343 0.011708 Ang= -1.46 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) = -0.222311395930 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9943 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 0.002652185 0.020950180 0.011006220 2 6 -0.018333229 -0.005352406 -0.001329686 3 6 -0.003442559 0.000722083 0.000614477 4 6 0.008263512 -0.004681238 0.000932187 5 1 0.001185821 -0.005196829 -0.003818459 6 1 0.006992593 -0.001336544 -0.001781359 7 1 -0.000412192 0.002583663 0.000002779 8 1 -0.001174060 0.001155181 -0.002607842 9 6 0.006010336 -0.000406705 -0.008880194 10 8 -0.000215314 0.000500462 0.002769629 11 8 -0.001388539 -0.006374282 0.001280601 12 6 -0.002690078 0.000607409 0.002204300 13 1 0.000727114 0.001215101 0.000263134 14 1 -0.000567691 -0.001963860 -0.000094710 15 1 -0.000090539 0.000966115 -0.000307340 16 6 0.000180451 -0.003894831 0.003105677 17 8 -0.000628861 0.000807797 -0.003241675 18 8 0.001028402 -0.000277638 0.002634332 19 6 0.001060012 -0.000110888 -0.002170026 20 1 -0.000964542 0.000352782 -0.000418944 21 1 0.001969302 -0.000468183 -0.000172327 22 1 -0.000162125 0.000202629 0.000009226 ------------------------------------------------------------------- Cartesian Forces: Max 0.020950180 RMS 0.004594888 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 0.016292069 RMS 0.003223680 Search for a local minimum. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 2.24D-03 DEPred=-1.15D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.31D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80662. Iteration 1 RMS(Cart)= 0.22588330 RMS(Int)= 0.00998013 Iteration 2 RMS(Cart)= 0.02001382 RMS(Int)= 0.00010631 Iteration 3 RMS(Cart)= 0.00015044 RMS(Int)= 0.00006202 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49835 0.01629 0.01796 0.00000 0.01796 2.51631 R2 2.75265 0.00548 0.01509 0.00000 0.01509 2.76774 R3 2.11363 -0.00569 -0.02482 0.00000 -0.02482 2.08881 R4 2.10188 -0.00654 -0.02440 0.00000 -0.02440 2.07747 R5 2.78562 0.00585 0.01063 0.00000 0.01063 2.79625 R6 2.53083 -0.00110 -0.00249 0.00000 -0.00249 2.52834 R7 2.07785 -0.00119 0.00269 0.00000 0.00269 2.08054 R8 2.79229 0.00241 0.00294 0.00000 0.00294 2.79523 R9 2.09450 -0.00215 -0.00927 0.00000 -0.00927 2.08523 R10 2.28790 -0.00191 -0.00281 0.00000 -0.00281 2.28508 R11 2.58895 0.00711 0.00892 0.00000 0.00892 2.59786 R12 2.75215 -0.00082 -0.00417 0.00000 -0.00417 2.74798 R13 2.06596 0.00021 0.00197 0.00000 0.00197 2.06793 R14 2.06956 0.00080 -0.00060 0.00000 -0.00060 2.06896 R15 2.06738 0.00001 0.00100 0.00000 0.00100 2.06838 R16 2.29257 -0.00312 -0.00239 0.00000 -0.00239 2.29018 R17 2.59974 0.00208 -0.00095 0.00000 -0.00095 2.59879 R18 2.74634 0.00092 -0.00105 0.00000 -0.00105 2.74529 R19 2.06917 -0.00056 -0.00020 0.00000 -0.00020 2.06896 R20 2.06760 0.00117 0.00127 0.00000 0.00127 2.06887 R21 2.06774 0.00011 0.00014 0.00000 0.00014 2.06788 A1 2.25735 -0.00891 -0.05087 0.00000 -0.05061 2.20674 A2 2.07837 0.00335 0.01789 0.00000 0.01814 2.09651 A3 1.94147 0.00587 0.03778 0.00000 0.03803 1.97950 A4 2.12275 0.00208 0.01263 0.00000 0.01282 2.13557 A5 2.18713 -0.00433 -0.02818 0.00000 -0.02798 2.15915 A6 1.97002 0.00246 0.01818 0.00000 0.01838 1.98840 A7 2.17538 -0.00345 -0.01772 0.00000 -0.01772 2.15766 A8 2.07981 0.00443 0.01921 0.00000 0.01922 2.09903 A9 2.02769 -0.00098 -0.00133 0.00000 -0.00132 2.02636 A10 2.19567 -0.00516 -0.03013 0.00000 -0.03013 2.16554 A11 2.00048 0.00105 0.00441 0.00000 0.00441 2.00489 A12 2.08689 0.00411 0.02569 0.00000 0.02569 2.11258 A13 2.25800 -0.00049 -0.00025 0.00000 -0.00021 2.25778 A14 1.88537 0.00234 0.00590 0.00000 0.00594 1.89130 A15 2.13776 -0.00171 -0.00426 0.00000 -0.00422 2.13354 A16 2.02687 0.00297 0.00542 0.00000 0.00542 2.03228 A17 1.92135 -0.00243 -0.00683 0.00000 -0.00682 1.91453 A18 1.76500 0.00371 0.01643 0.00000 0.01642 1.78143 A19 1.92925 -0.00179 -0.01160 0.00000 -0.01159 1.91765 A20 1.95237 0.00008 0.00273 0.00000 0.00273 1.95510 A21 1.92798 0.00086 0.00322 0.00000 0.00323 1.93121 A22 1.96214 -0.00041 -0.00382 0.00000 -0.00382 1.95832 A23 2.25951 -0.00052 -0.00320 0.00000 -0.00318 2.25633 A24 1.89624 0.00104 0.00280 0.00000 0.00282 1.89906 A25 2.12727 -0.00049 0.00051 0.00000 0.00052 2.12779 A26 2.02040 0.00386 0.00966 0.00000 0.00966 2.03006 A27 1.92031 -0.00194 -0.00345 0.00000 -0.00344 1.91686 A28 1.77014 0.00307 0.01238 0.00000 0.01238 1.78252 A29 1.92138 -0.00052 -0.00814 0.00000 -0.00814 1.91324 A30 1.95670 -0.00032 -0.00112 0.00000 -0.00112 1.95558 A31 1.93023 0.00029 0.00296 0.00000 0.00296 1.93320 A32 1.95914 -0.00049 -0.00248 0.00000 -0.00249 1.95666 D1 2.97189 0.00386 0.10555 0.00000 0.10558 3.07747 D2 -0.07639 0.00071 0.02491 0.00000 0.02494 -0.05145 D3 -0.04101 0.00006 0.01129 0.00000 0.01126 -0.02974 D4 -3.08929 -0.00308 -0.06935 0.00000 -0.06938 3.12452 D5 0.97415 -0.00253 -0.08583 0.00000 -0.08579 0.88836 D6 -2.18599 -0.00218 -0.08743 0.00000 -0.08740 -2.27339 D7 -2.28807 0.00097 0.00245 0.00000 0.00242 -2.28564 D8 0.83498 0.00132 0.00085 0.00000 0.00082 0.83580 D9 -1.02751 0.00306 0.05379 0.00000 0.05379 -0.97372 D10 2.18280 0.00077 0.02086 0.00000 0.02087 2.20367 D11 2.20031 0.00014 -0.02072 0.00000 -0.02072 2.17959 D12 -0.87257 -0.00216 -0.05365 0.00000 -0.05364 -0.92621 D13 -0.11850 0.00152 0.05047 0.00000 0.05048 -0.06802 D14 3.04248 0.00119 0.05243 0.00000 0.05243 3.09491 D15 3.05059 0.00138 0.04093 0.00000 0.04092 3.09152 D16 -0.07161 0.00105 0.04288 0.00000 0.04288 -0.02874 D17 0.31435 -0.00107 -0.16007 0.00000 -0.16007 0.15428 D18 -2.84683 0.00041 -0.13831 0.00000 -0.13831 -2.98515 D19 -2.80203 -0.00116 -0.16865 0.00000 -0.16865 -2.97068 D20 0.31997 0.00033 -0.14689 0.00000 -0.14689 0.17308 D21 3.08986 0.00166 0.03309 0.00000 0.03310 3.12296 D22 0.01123 -0.00049 0.00286 0.00000 0.00286 0.01408 D23 1.18220 -0.00096 -0.07222 0.00000 -0.07223 1.10997 D24 -3.03407 0.00005 -0.06342 0.00000 -0.06343 -3.09750 D25 -0.95255 0.00080 -0.06415 0.00000 -0.06414 -1.01669 D26 -3.09829 -0.00117 -0.03281 0.00000 -0.03281 -3.13109 D27 0.02549 0.00018 -0.01301 0.00000 -0.01302 0.01248 D28 1.12639 -0.00061 -0.07271 0.00000 -0.07271 1.05368 D29 -3.08266 -0.00019 -0.06895 0.00000 -0.06895 3.13157 D30 -1.00527 0.00066 -0.06885 0.00000 -0.06884 -1.07411 Item Value Threshold Converged? Maximum Force 0.016292 0.000450 NO RMS Force 0.003224 0.000300 NO Maximum Displacement 0.831081 0.001800 NO RMS Displacement 0.239560 0.001200 NO Predicted change in Energy=-2.281229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369293 1.825561 0.109059 2 6 0 -2.241705 0.946903 -0.380789 3 6 0 0.882740 0.804988 -0.024689 4 6 0 -0.033578 1.526963 0.630440 5 1 0 -1.639532 2.895030 0.179855 6 1 0 -3.252410 1.237361 -0.701229 7 1 0 0.695005 0.315328 -0.992744 8 1 0 0.186649 1.963201 1.619787 9 6 0 -1.956456 -0.497295 -0.530671 10 8 0 -1.055439 -1.043509 -1.123980 11 8 0 -2.949551 -1.203269 0.105919 12 6 0 -2.853593 -2.653039 0.046152 13 1 0 -1.947029 -2.984199 0.561878 14 1 0 -3.761984 -2.964442 0.572023 15 1 0 -2.846237 -2.982738 -0.997524 16 6 0 2.229616 0.607688 0.554059 17 8 0 2.639608 0.893205 1.658192 18 8 0 3.034636 0.012878 -0.389008 19 6 0 4.400792 -0.269647 0.016282 20 1 0 4.400596 -0.952351 0.872207 21 1 0 4.815311 -0.737565 -0.882503 22 1 0 4.910813 0.665686 0.266210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331575 0.000000 3 C 2.476109 3.147873 0.000000 4 C 1.464628 2.496974 1.337939 0.000000 5 H 1.105353 2.114742 3.282068 2.157248 0.000000 6 H 2.132762 1.099351 4.212377 3.495438 2.474985 7 H 2.784978 3.065557 1.100973 2.152584 3.671500 8 H 2.173062 3.306367 2.128451 1.103454 2.505323 9 C 2.479854 1.479709 3.164332 3.023783 3.480397 10 O 3.138543 2.433371 2.895154 3.275594 4.189658 11 O 3.416290 2.315420 4.328580 4.028919 4.303217 12 C 4.718576 3.676447 5.091479 5.076051 5.680923 13 H 4.865452 4.053272 4.765459 4.900672 5.899647 14 H 5.374331 4.303221 6.011499 5.837563 6.244358 15 H 5.150304 4.023419 5.403568 5.558662 6.114779 16 C 3.825362 4.580581 1.479173 2.443962 4.510240 17 O 4.397771 5.290325 2.434431 2.933232 4.950133 18 O 4.788370 5.358381 2.321815 3.570108 5.520711 19 C 6.139413 6.764645 3.678751 4.823758 6.821103 20 H 6.449094 7.021205 4.033357 5.085996 7.194779 21 H 6.767728 7.272594 4.310502 5.561368 7.482603 22 H 6.388250 7.187224 4.040965 5.032044 6.919859 6 7 8 9 10 6 H 0.000000 7 H 4.064137 0.000000 8 H 4.212016 3.130373 0.000000 9 C 2.172008 2.811426 3.907865 0.000000 10 O 3.194960 2.219845 4.255742 1.209213 0.000000 11 O 2.588414 4.098291 4.706811 1.374730 2.264031 12 C 3.981564 4.741630 5.747092 2.405163 2.682006 13 H 4.595763 4.503785 5.490767 2.716329 2.720906 14 H 4.419953 5.750664 6.400873 3.250027 3.727170 15 H 4.249942 4.839179 6.364827 2.680874 2.642642 16 C 5.659050 2.198433 2.673370 4.463276 4.041516 17 O 6.356193 3.338097 2.676448 5.277160 5.014450 18 O 6.412783 2.435128 3.993752 5.019099 4.287756 19 C 7.833096 3.884995 5.031485 6.384793 5.627567 20 H 8.114126 4.337795 5.178482 6.525891 5.810455 21 H 8.307906 4.254135 5.914398 6.785156 5.883673 22 H 8.240203 4.413701 5.082661 7.010487 6.360042 11 12 13 14 15 11 O 0.000000 12 C 1.454171 0.000000 13 H 2.093958 1.094303 0.000000 14 H 1.994751 1.094845 1.815090 0.000000 15 H 2.096371 1.094540 1.800087 1.817252 0.000000 16 C 5.504922 6.060473 5.508728 6.975651 6.408031 17 O 6.167937 6.734224 6.105195 7.552588 7.222898 18 O 6.126538 6.478250 5.890981 7.482116 6.627871 19 C 7.409941 7.635938 6.925410 8.614039 7.804364 20 H 7.394242 7.496530 6.672111 8.412273 7.754673 21 H 7.841360 7.958865 7.270684 8.980234 7.984569 22 H 8.081089 8.446796 7.774258 9.406846 8.664862 16 17 18 19 20 16 C 0.000000 17 O 1.211909 0.000000 18 O 1.375221 2.263195 0.000000 19 C 2.402691 2.673923 1.452743 0.000000 20 H 2.692229 2.669257 2.094798 1.094848 0.000000 21 H 3.249497 3.721321 1.994368 1.094800 1.815799 22 H 2.697227 2.673528 2.091771 1.094273 1.801554 21 22 21 H 0.000000 22 H 1.815978 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021704 2.104990 -0.221815 2 6 0 -2.110535 1.382803 -0.478689 3 6 0 0.926335 0.577724 -0.282805 4 6 0 0.261751 1.598951 0.269920 5 1 0 -1.042257 3.203091 -0.346534 6 1 0 -3.060052 1.840526 -0.790908 7 1 0 0.538827 -0.018127 -1.123604 8 1 0 0.671228 2.139904 1.140156 9 6 0 -2.165592 -0.091014 -0.358802 10 8 0 -1.471058 -0.929689 -0.884580 11 8 0 -3.219688 -0.419861 0.460115 12 6 0 -3.450535 -1.838616 0.680245 13 1 0 -2.591242 -2.276148 1.197623 14 1 0 -4.347113 -1.829866 1.308542 15 1 0 -3.621301 -2.340756 -0.277205 16 6 0 2.248637 0.176070 0.244586 17 8 0 2.820826 0.548850 1.245765 18 8 0 2.803969 -0.748639 -0.608498 19 6 0 4.108740 -1.267066 -0.235312 20 1 0 4.045448 -1.767561 0.736383 21 1 0 4.317435 -1.971064 -1.047359 22 1 0 4.834060 -0.448330 -0.203467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6316740 0.4317248 0.3761820 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 404.3121529861 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000119 0.000966 0.002616 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.002572 -0.003385 -0.009088 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224720120897 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9943 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 0.001278031 0.007502454 0.002998930 2 6 -0.005483241 -0.002846851 -0.002410223 3 6 0.000559599 0.000606045 0.000796814 4 6 0.002347594 -0.000142442 0.001258672 5 1 0.000220040 -0.002216660 -0.000325843 6 1 0.001922015 -0.000507532 0.000369029 7 1 0.000727697 0.000540856 -0.000286818 8 1 -0.000151855 0.000192682 -0.001410253 9 6 -0.000383083 0.000559313 -0.001529313 10 8 -0.000172378 -0.001008255 0.000018724 11 8 -0.000267631 -0.001774572 0.000082145 12 6 -0.000678548 0.000004211 0.000339957 13 1 0.000092294 0.000373864 0.000096780 14 1 -0.000188065 -0.000680536 0.000071837 15 1 -0.000067273 0.000184235 -0.000017516 16 6 -0.000994573 -0.000130112 0.001372990 17 8 -0.000027193 -0.000050667 -0.000854114 18 8 0.000546679 -0.000398417 0.000187212 19 6 0.000368839 -0.000159785 -0.000593441 20 1 -0.000258075 0.000196320 -0.000160072 21 1 0.000591085 -0.000258845 -0.000094032 22 1 0.000018040 0.000014696 0.000088533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502454 RMS 0.001482102 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 0.008278270 RMS 0.001418805 Search for a local minimum. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 21 ITU= 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00114 0.00281 0.00986 0.01011 Eigenvalues --- 0.01912 0.01987 0.02068 0.02076 0.02488 Eigenvalues --- 0.02599 0.03057 0.03480 0.05133 0.05740 Eigenvalues --- 0.10231 0.10280 0.10923 0.10942 0.15778 Eigenvalues --- 0.15813 0.15964 0.15999 0.16002 0.16007 Eigenvalues --- 0.16012 0.16067 0.16083 0.16370 0.21322 Eigenvalues --- 0.21882 0.22083 0.24380 0.24897 0.24992 Eigenvalues --- 0.25006 0.25070 0.25520 0.30961 0.33670 Eigenvalues --- 0.33808 0.34100 0.34130 0.34164 0.34221 Eigenvalues --- 0.34247 0.34298 0.34319 0.34349 0.34936 Eigenvalues --- 0.36008 0.37786 0.37954 0.42610 0.49372 Eigenvalues --- 0.50155 0.57806 0.66224 0.99712 1.01144 RFO step: Lambda=-6.30325377D-04 EMin= 2.58767954D-05 Quartic linear search produced a step of -0.03115. Iteration 1 RMS(Cart)= 0.13769646 RMS(Int)= 0.01469964 Iteration 2 RMS(Cart)= 0.03565871 RMS(Int)= 0.00063611 Iteration 3 RMS(Cart)= 0.00085521 RMS(Int)= 0.00001401 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51631 0.00828 0.00013 0.01657 0.01670 2.53302 R2 2.76774 0.00342 0.00011 0.01091 0.01102 2.77877 R3 2.08881 -0.00222 -0.00019 -0.01414 -0.01433 2.07448 R4 2.07747 -0.00201 -0.00018 -0.01225 -0.01243 2.06504 R5 2.79625 0.00206 0.00008 0.00888 0.00896 2.80520 R6 2.52834 0.00063 -0.00002 0.00031 0.00030 2.52863 R7 2.08054 -0.00011 0.00002 -0.00172 -0.00170 2.07884 R8 2.79523 0.00031 0.00002 0.00035 0.00037 2.79560 R9 2.08523 -0.00122 -0.00007 -0.00668 -0.00675 2.07848 R10 2.28508 0.00032 -0.00002 -0.00158 -0.00160 2.28349 R11 2.59786 0.00204 0.00007 0.00540 0.00547 2.60333 R12 2.74798 0.00004 -0.00003 -0.00045 -0.00048 2.74750 R13 2.06793 0.00001 0.00001 -0.00019 -0.00017 2.06776 R14 2.06896 0.00038 0.00000 0.00105 0.00105 2.07000 R15 2.06838 -0.00004 0.00001 -0.00005 -0.00004 2.06834 R16 2.29018 -0.00080 -0.00002 -0.00126 -0.00128 2.28890 R17 2.59879 0.00140 -0.00001 0.00335 0.00335 2.60214 R18 2.74529 0.00051 -0.00001 0.00115 0.00115 2.74643 R19 2.06896 -0.00025 0.00000 -0.00166 -0.00167 2.06730 R20 2.06887 0.00041 0.00001 0.00157 0.00158 2.07045 R21 2.06788 0.00004 0.00000 -0.00002 -0.00002 2.06786 A1 2.20674 0.00346 -0.00039 0.00705 0.00661 2.21335 A2 2.09651 -0.00213 0.00013 -0.00692 -0.00684 2.08966 A3 1.97950 -0.00133 0.00027 0.00036 0.00059 1.98009 A4 2.13557 -0.00211 0.00009 -0.00716 -0.00711 2.12846 A5 2.15915 0.00426 -0.00022 0.01790 0.01765 2.17680 A6 1.98840 -0.00215 0.00013 -0.01058 -0.01049 1.97791 A7 2.15766 0.00020 -0.00013 -0.00014 -0.00027 2.15739 A8 2.09903 0.00062 0.00014 0.00520 0.00535 2.10438 A9 2.02636 -0.00082 -0.00001 -0.00509 -0.00510 2.02126 A10 2.16554 0.00214 -0.00023 0.00617 0.00593 2.17147 A11 2.00489 -0.00125 0.00003 -0.00634 -0.00633 1.99856 A12 2.11258 -0.00090 0.00019 -0.00005 0.00011 2.11270 A13 2.25778 0.00093 0.00000 0.00144 0.00143 2.25922 A14 1.89130 0.00035 0.00004 0.00252 0.00256 1.89387 A15 2.13354 -0.00128 -0.00003 -0.00395 -0.00399 2.12956 A16 2.03228 0.00093 0.00004 0.00155 0.00159 2.03387 A17 1.91453 -0.00074 -0.00005 -0.00488 -0.00494 1.90959 A18 1.78143 0.00112 0.00012 0.00683 0.00695 1.78838 A19 1.91765 -0.00034 -0.00009 -0.00152 -0.00161 1.91605 A20 1.95510 -0.00007 0.00002 0.00037 0.00040 1.95550 A21 1.93121 0.00021 0.00002 0.00025 0.00026 1.93147 A22 1.95832 -0.00017 -0.00003 -0.00087 -0.00090 1.95742 A23 2.25633 0.00016 -0.00002 0.00016 0.00011 2.25645 A24 1.89906 0.00014 0.00002 0.00170 0.00170 1.90076 A25 2.12779 -0.00030 0.00000 -0.00187 -0.00189 2.12590 A26 2.03006 0.00111 0.00007 0.00263 0.00270 2.03276 A27 1.91686 -0.00059 -0.00003 -0.00271 -0.00273 1.91413 A28 1.78252 0.00093 0.00009 0.00370 0.00379 1.78631 A29 1.91324 -0.00001 -0.00006 0.00068 0.00061 1.91385 A30 1.95558 -0.00011 -0.00001 -0.00067 -0.00068 1.95491 A31 1.93320 -0.00003 0.00002 -0.00177 -0.00175 1.93144 A32 1.95666 -0.00014 -0.00002 0.00110 0.00108 1.95774 D1 3.07747 0.00030 0.00079 0.02056 0.02133 3.09880 D2 -0.05145 0.00036 0.00019 0.00430 0.00447 -0.04698 D3 -0.02974 0.00021 0.00009 0.00206 0.00216 -0.02758 D4 3.12452 0.00028 -0.00052 -0.01420 -0.01470 3.10982 D5 0.88836 0.00047 -0.00064 -0.02524 -0.02591 0.86244 D6 -2.27339 0.00006 -0.00065 -0.03759 -0.03825 -2.31164 D7 -2.28564 0.00052 0.00002 -0.00794 -0.00791 -2.29355 D8 0.83580 0.00012 0.00001 -0.02028 -0.02025 0.81555 D9 -0.97372 -0.00004 0.00040 -0.10255 -0.10215 -1.07587 D10 2.20367 0.00001 0.00016 -0.10250 -0.10234 2.10133 D11 2.17959 0.00002 -0.00015 -0.11758 -0.11773 2.06185 D12 -0.92621 0.00007 -0.00040 -0.11752 -0.11792 -1.04413 D13 -0.06802 0.00034 0.00038 0.01358 0.01395 -0.05407 D14 3.09491 0.00078 0.00039 0.02671 0.02711 3.12203 D15 3.09152 0.00024 0.00031 0.01533 0.01563 3.10714 D16 -0.02874 0.00068 0.00032 0.02847 0.02880 0.00006 D17 0.15428 -0.00016 -0.00120 -0.25690 -0.25809 -0.10382 D18 -2.98515 0.00005 -0.00103 -0.24597 -0.24700 3.05104 D19 -2.97068 -0.00026 -0.00126 -0.25531 -0.25658 3.05593 D20 0.17308 -0.00005 -0.00110 -0.24438 -0.24548 -0.07240 D21 3.12296 0.00014 0.00025 0.00760 0.00784 3.13080 D22 0.01408 0.00014 0.00002 0.00753 0.00755 0.02164 D23 1.10997 -0.00021 -0.00054 -0.00558 -0.00611 1.10387 D24 -3.09750 -0.00003 -0.00047 -0.00371 -0.00418 -3.10168 D25 -1.01669 0.00022 -0.00048 -0.00174 -0.00223 -1.01891 D26 -3.13109 -0.00019 -0.00025 -0.01249 -0.01273 3.13936 D27 0.01248 -0.00001 -0.00010 -0.00253 -0.00263 0.00985 D28 1.05368 -0.00019 -0.00054 -0.01008 -0.01062 1.04306 D29 3.13157 -0.00009 -0.00051 -0.01010 -0.01061 3.12096 D30 -1.07411 0.00024 -0.00051 -0.00657 -0.00709 -1.08119 Item Value Threshold Converged? Maximum Force 0.008278 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.636499 0.001800 NO RMS Displacement 0.168609 0.001200 NO Predicted change in Energy=-4.082829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412345 1.846333 0.172371 2 6 0 -2.271301 0.960665 -0.351557 3 6 0 0.875638 0.897435 -0.031721 4 6 0 -0.051316 1.573067 0.657320 5 1 0 -1.713578 2.895982 0.284602 6 1 0 -3.282959 1.244293 -0.651980 7 1 0 0.689493 0.437270 -1.013433 8 1 0 0.175688 2.000918 1.644821 9 6 0 -1.967839 -0.472928 -0.588851 10 8 0 -1.130947 -0.972473 -1.303148 11 8 0 -2.860107 -1.234278 0.133679 12 6 0 -2.727100 -2.677284 0.015709 13 1 0 -1.753955 -2.986172 0.409249 14 1 0 -3.554928 -3.042323 0.633241 15 1 0 -2.831862 -2.974469 -1.032467 16 6 0 2.234899 0.708611 0.520810 17 8 0 2.724129 1.169828 1.528290 18 8 0 2.949701 -0.111478 -0.323357 19 6 0 4.319126 -0.405100 0.064825 20 1 0 4.327394 -0.898690 1.041075 21 1 0 4.651417 -1.074386 -0.736456 22 1 0 4.899714 0.521918 0.095904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340415 0.000000 3 C 2.485343 3.163782 0.000000 4 C 1.470460 2.514200 1.338096 0.000000 5 H 1.097770 2.112156 3.286075 2.156882 0.000000 6 H 2.131010 1.092772 4.218882 3.502267 2.463375 7 H 2.794515 3.078689 1.100073 2.151801 3.674902 8 H 2.171142 3.324967 2.125652 1.099884 2.494125 9 C 2.503399 1.484448 3.205254 3.067914 3.489573 10 O 3.194058 2.437818 3.023155 3.389515 4.222008 11 O 3.404068 2.323774 4.304341 4.005583 4.289098 12 C 4.713411 3.684741 5.075490 5.063296 5.671052 13 H 4.850352 4.052653 4.710799 4.873108 5.883613 14 H 5.357427 4.317573 5.966053 5.794627 6.227005 15 H 5.167862 4.032759 5.453320 5.591681 6.119430 16 C 3.836433 4.596781 1.479370 2.447999 4.520051 17 O 4.405292 5.341525 2.434080 2.936713 4.921342 18 O 4.806893 5.330023 2.324799 3.578480 5.582168 19 C 6.158757 6.743324 3.682869 4.833731 6.880331 20 H 6.421402 6.995670 4.036282 5.042812 7.173920 21 H 6.791596 7.225898 4.317550 5.573806 7.570967 22 H 6.449962 7.198345 4.043573 5.092426 7.029041 6 7 8 9 10 6 H 0.000000 7 H 4.069682 0.000000 8 H 4.220191 3.126548 0.000000 9 C 2.163879 2.840800 3.962816 0.000000 10 O 3.157408 2.320628 4.386213 1.208368 0.000000 11 O 2.634270 4.087738 4.686801 1.377623 2.263406 12 C 4.016660 4.736317 5.741582 2.408559 2.682065 13 H 4.621785 4.440093 5.488281 2.712627 2.715774 14 H 4.483396 5.730115 6.354138 3.257937 3.729553 15 H 4.259837 4.903088 6.400602 2.683475 2.640903 16 C 5.666494 2.194495 2.678397 4.504486 4.181123 17 O 6.390949 3.337175 2.683066 5.403286 5.241002 18 O 6.386874 2.426081 4.003884 4.937948 4.284039 19 C 7.811914 3.878977 5.045135 6.321220 5.647704 20 H 8.085560 4.386356 5.099892 6.516739 5.940901 21 H 8.266664 4.249548 5.929597 6.648165 5.810960 22 H 8.248472 4.354739 5.186810 6.972940 6.368628 11 12 13 14 15 11 O 0.000000 12 C 1.453917 0.000000 13 H 2.090130 1.094210 0.000000 14 H 2.000341 1.095398 1.815717 0.000000 15 H 2.094984 1.094517 1.800157 1.817144 0.000000 16 C 5.466606 6.028338 5.438275 6.899584 6.453667 17 O 6.237657 6.841350 6.211105 7.613796 7.389297 18 O 5.934933 6.238942 5.561021 7.198273 6.490456 19 C 7.227286 7.403684 6.607789 8.323387 7.677391 20 H 7.252321 7.347153 6.460618 8.178783 7.737143 21 H 7.563445 7.587988 6.782062 8.549441 7.726409 22 H 7.956160 8.271011 7.528360 9.190948 8.560094 16 17 18 19 20 16 C 0.000000 17 O 1.211232 0.000000 18 O 1.376991 2.263012 0.000000 19 C 2.406715 2.676965 1.453350 0.000000 20 H 2.689354 2.662067 2.092706 1.093967 0.000000 21 H 3.255665 3.725588 1.998420 1.095633 1.815345 22 H 2.704928 2.684155 2.092731 1.094263 1.799730 21 22 21 H 0.000000 22 H 1.817323 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042019 2.130176 -0.173144 2 6 0 -2.130396 1.393584 -0.436930 3 6 0 0.938552 0.635115 -0.311215 4 6 0 0.269474 1.636330 0.272225 5 1 0 -1.086803 3.222531 -0.272402 6 1 0 -3.080500 1.848932 -0.726950 7 1 0 0.544969 0.050521 -1.155907 8 1 0 0.696060 2.181468 1.126973 9 6 0 -2.183230 -0.088686 -0.376357 10 8 0 -1.564907 -0.905726 -1.016885 11 8 0 -3.135615 -0.454923 0.549213 12 6 0 -3.342141 -1.881545 0.738874 13 1 0 -2.424468 -2.333345 1.127523 14 1 0 -4.155530 -1.907301 1.472109 15 1 0 -3.628047 -2.343952 -0.211076 16 6 0 2.274794 0.235184 0.181782 17 8 0 2.964976 0.752530 1.032127 18 8 0 2.688733 -0.882395 -0.507981 19 6 0 3.992905 -1.416571 -0.152992 20 1 0 4.000810 -1.696423 0.904544 21 1 0 4.074968 -2.289932 -0.809435 22 1 0 4.765426 -0.669903 -0.360622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5484318 0.4415294 0.3765230 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 403.7493022201 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.012557 -0.006841 0.001527 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224739438672 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9943 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 -0.000936355 -0.005038501 -0.002216498 2 6 0.005157494 0.000977990 0.001620170 3 6 -0.000465383 -0.000874059 0.000451541 4 6 -0.001885641 -0.000015602 -0.001439362 5 1 -0.000588625 0.000808736 0.000448981 6 1 -0.001115983 0.000438101 0.000008572 7 1 -0.000068781 -0.000129506 -0.000188707 8 1 0.000100728 0.000219859 0.000490392 9 6 -0.000403178 0.002069237 0.001084723 10 8 0.000429398 0.000373692 0.000116826 11 8 0.000067978 0.000361703 -0.000183666 12 6 -0.000081738 0.000152494 -0.000053959 13 1 0.000111483 -0.000080123 0.000142208 14 1 0.000101499 0.000060641 -0.000096559 15 1 -0.000108491 0.000013163 -0.000024313 16 6 0.000172407 0.001043316 -0.000557333 17 8 -0.000128021 -0.000410399 0.000321568 18 8 -0.000020954 0.000106323 0.000171203 19 6 -0.000270691 -0.000177216 -0.000287505 20 1 -0.000017160 -0.000145370 0.000242777 21 1 0.000057156 0.000170755 0.000096609 22 1 -0.000107143 0.000074766 -0.000147666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157494 RMS 0.001097566 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 0.006571922 RMS 0.000944430 Search for a local minimum. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 21 22 DE= -1.93D-05 DEPred=-4.08D-04 R= 4.73D-02 Trust test= 4.73D-02 RLast= 5.57D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00121 0.00279 0.00986 0.01012 Eigenvalues --- 0.01911 0.01987 0.02068 0.02083 0.02478 Eigenvalues --- 0.02602 0.03051 0.03444 0.05162 0.05724 Eigenvalues --- 0.10246 0.10272 0.10896 0.10928 0.15778 Eigenvalues --- 0.15793 0.15854 0.15999 0.16000 0.16005 Eigenvalues --- 0.16018 0.16073 0.16086 0.16210 0.19424 Eigenvalues --- 0.21569 0.21897 0.22100 0.24774 0.24966 Eigenvalues --- 0.24995 0.25051 0.25102 0.25883 0.32634 Eigenvalues --- 0.33679 0.34097 0.34123 0.34186 0.34221 Eigenvalues --- 0.34249 0.34288 0.34318 0.34346 0.34826 Eigenvalues --- 0.35154 0.37790 0.37941 0.39152 0.49365 Eigenvalues --- 0.50213 0.58083 0.70297 0.99738 1.01014 RFO step: Lambda=-3.63997556D-04 EMin= 5.76659923D-05 Quartic linear search produced a step of -0.48935. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.23972646 RMS(Int)= 0.04552414 Iteration 2 RMS(Cart)= 0.12510782 RMS(Int)= 0.00545161 Iteration 3 RMS(Cart)= 0.00875095 RMS(Int)= 0.00002615 Iteration 4 RMS(Cart)= 0.00003456 RMS(Int)= 0.00002052 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53302 -0.00657 -0.00817 0.00469 -0.00348 2.52954 R2 2.77877 -0.00269 -0.00539 -0.00169 -0.00708 2.77168 R3 2.07448 0.00098 0.00701 0.00400 0.01101 2.08550 R4 2.06504 0.00114 0.00608 0.00276 0.00885 2.07389 R5 2.80520 -0.00298 -0.00438 -0.00235 -0.00673 2.79847 R6 2.52863 -0.00047 -0.00014 -0.00064 -0.00078 2.52785 R7 2.07884 0.00023 0.00083 0.00021 0.00104 2.07988 R8 2.79560 -0.00043 -0.00018 0.00146 0.00128 2.79688 R9 2.07848 0.00055 0.00330 0.00114 0.00444 2.08292 R10 2.28349 0.00007 0.00078 0.00205 0.00283 2.28632 R11 2.60333 -0.00045 -0.00268 0.00277 0.00009 2.60342 R12 2.74750 -0.00014 0.00024 0.00075 0.00098 2.74849 R13 2.06776 0.00017 0.00009 -0.00034 -0.00026 2.06750 R14 2.07000 -0.00015 -0.00051 0.00130 0.00079 2.07079 R15 2.06834 0.00003 0.00002 -0.00079 -0.00076 2.06757 R16 2.28890 0.00006 0.00063 0.00035 0.00097 2.28987 R17 2.60214 -0.00025 -0.00164 0.00215 0.00051 2.60265 R18 2.74643 -0.00033 -0.00056 0.00134 0.00078 2.74721 R19 2.06730 0.00028 0.00081 -0.00006 0.00075 2.06805 R20 2.07045 -0.00016 -0.00077 0.00073 -0.00004 2.07041 R21 2.06786 0.00000 0.00001 -0.00039 -0.00038 2.06748 A1 2.21335 -0.00159 -0.00324 0.02861 0.02535 2.23870 A2 2.08966 0.00061 0.00335 -0.01431 -0.01098 2.07868 A3 1.98009 0.00097 -0.00029 -0.01442 -0.01473 1.96535 A4 2.12846 0.00063 0.00348 -0.01408 -0.01068 2.11779 A5 2.17680 -0.00171 -0.00864 0.02270 0.01398 2.19078 A6 1.97791 0.00108 0.00513 -0.00855 -0.00349 1.97442 A7 2.15739 0.00007 0.00013 0.00315 0.00327 2.16066 A8 2.10438 -0.00017 -0.00262 -0.00221 -0.00484 2.09954 A9 2.02126 0.00010 0.00250 -0.00112 0.00136 2.02262 A10 2.17147 -0.00072 -0.00290 0.01499 0.01209 2.18356 A11 1.99856 0.00034 0.00310 -0.00696 -0.00385 1.99471 A12 2.11270 0.00038 -0.00006 -0.00809 -0.00814 2.10455 A13 2.25922 -0.00041 -0.00070 0.01138 0.01065 2.26987 A14 1.89387 -0.00018 -0.00125 -0.00512 -0.00639 1.88747 A15 2.12956 0.00060 0.00195 -0.00660 -0.00467 2.12488 A16 2.03387 -0.00003 -0.00078 0.00229 0.00151 2.03538 A17 1.90959 0.00008 0.00242 0.00096 0.00337 1.91297 A18 1.78838 -0.00006 -0.00340 0.00276 -0.00064 1.78774 A19 1.91605 -0.00004 0.00079 -0.00392 -0.00313 1.91291 A20 1.95550 -0.00004 -0.00020 -0.00042 -0.00061 1.95489 A21 1.93147 0.00010 -0.00013 -0.00077 -0.00089 1.93058 A22 1.95742 -0.00005 0.00044 0.00149 0.00193 1.95935 A23 2.25645 0.00023 -0.00006 0.00107 0.00102 2.25746 A24 1.90076 -0.00040 -0.00083 0.00027 -0.00056 1.90020 A25 2.12590 0.00018 0.00092 -0.00132 -0.00039 2.12551 A26 2.03276 -0.00004 -0.00132 0.00196 0.00064 2.03340 A27 1.91413 0.00005 0.00134 0.00021 0.00154 1.91568 A28 1.78631 0.00015 -0.00186 0.00312 0.00126 1.78757 A29 1.91385 -0.00030 -0.00030 -0.00233 -0.00262 1.91123 A30 1.95491 0.00004 0.00033 0.00003 0.00036 1.95527 A31 1.93144 0.00013 0.00086 -0.00175 -0.00089 1.93055 A32 1.95774 -0.00007 -0.00053 0.00099 0.00046 1.95820 D1 3.09880 -0.00003 -0.01044 -0.01921 -0.02960 3.06919 D2 -0.04698 0.00013 -0.00219 -0.00050 -0.00271 -0.04969 D3 -0.02758 0.00011 -0.00106 -0.00888 -0.00992 -0.03750 D4 3.10982 0.00026 0.00719 0.00982 0.01697 3.12680 D5 0.86244 -0.00016 0.01268 0.04696 0.05965 0.92210 D6 -2.31164 -0.00006 0.01872 0.04440 0.06313 -2.24851 D7 -2.29355 -0.00029 0.00387 0.03716 0.04102 -2.25253 D8 0.81555 -0.00019 0.00991 0.03460 0.04450 0.86005 D9 -1.07587 0.00021 0.04999 0.26516 0.31509 -0.76078 D10 2.10133 0.00013 0.05008 0.27670 0.32677 2.42810 D11 2.06185 0.00035 0.05761 0.28242 0.34005 2.40190 D12 -1.04413 0.00027 0.05770 0.29397 0.35172 -0.69241 D13 -0.05407 0.00009 -0.00682 -0.01189 -0.01872 -0.07279 D14 3.12203 -0.00002 -0.01327 -0.00923 -0.02251 3.09952 D15 3.10714 -0.00010 -0.00765 -0.00069 -0.00833 3.09881 D16 0.00006 -0.00021 -0.01409 0.00197 -0.01212 -0.01206 D17 -0.10382 0.00047 0.12630 0.21559 0.34190 0.23808 D18 3.05104 0.00004 0.12087 0.21344 0.33430 -2.89784 D19 3.05593 0.00029 0.12556 0.22591 0.35146 -2.87580 D20 -0.07240 -0.00014 0.12012 0.22375 0.34387 0.27147 D21 3.13080 -0.00004 -0.00384 -0.00584 -0.00964 3.12116 D22 0.02164 -0.00009 -0.00370 0.00423 0.00049 0.02213 D23 1.10387 0.00007 0.00299 -0.04349 -0.04051 1.06336 D24 -3.10168 0.00003 0.00205 -0.04209 -0.04004 3.14147 D25 -1.01891 -0.00008 0.00109 -0.04066 -0.03957 -1.05848 D26 3.13936 0.00020 0.00623 0.00585 0.01208 -3.13175 D27 0.00985 -0.00020 0.00129 0.00387 0.00516 0.01501 D28 1.04306 -0.00003 0.00520 -0.04400 -0.03881 1.00425 D29 3.12096 0.00011 0.00519 -0.04222 -0.03702 3.08393 D30 -1.08119 -0.00003 0.00347 -0.04047 -0.03701 -1.11820 Item Value Threshold Converged? Maximum Force 0.006572 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 1.153219 0.001800 NO RMS Displacement 0.349474 0.001200 NO Predicted change in Energy=-3.836814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302977 1.750097 0.101926 2 6 0 -2.213092 0.863622 -0.319537 3 6 0 0.982619 0.771766 -0.026016 4 6 0 0.050070 1.492871 0.606246 5 1 0 -1.565642 2.821837 0.119511 6 1 0 -3.222668 1.177930 -0.613431 7 1 0 0.806023 0.236629 -0.971433 8 1 0 0.273383 1.975375 1.571771 9 6 0 -2.007760 -0.599656 -0.417926 10 8 0 -1.063507 -1.226630 -0.841089 11 8 0 -3.154361 -1.224285 0.021534 12 6 0 -3.162130 -2.678045 -0.022123 13 1 0 -2.364213 -3.068751 0.616373 14 1 0 -4.156710 -2.920448 0.368848 15 1 0 -3.029154 -3.014978 -1.054536 16 6 0 2.335036 0.624608 0.556951 17 8 0 2.721506 0.883062 1.675956 18 8 0 3.182543 0.121549 -0.405083 19 6 0 4.561488 -0.101600 -0.002417 20 1 0 4.591443 -0.783997 0.852612 21 1 0 4.999884 -0.549395 -0.901115 22 1 0 5.027178 0.855177 0.251902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338573 0.000000 3 C 2.489468 3.210476 0.000000 4 C 1.466711 2.524863 1.337682 0.000000 5 H 1.103598 2.108687 3.273775 2.147927 0.000000 6 H 2.127046 1.097455 4.265497 3.506796 2.446501 7 H 2.809015 3.151689 1.100623 2.153760 3.673997 8 H 2.167051 3.315962 2.122408 1.102233 2.491500 9 C 2.507649 1.480885 3.313118 3.108418 3.491549 10 O 3.131697 2.441867 2.973981 3.275747 4.191059 11 O 3.504431 2.315528 4.593591 4.241840 4.347957 12 C 4.804194 3.678659 5.392601 5.301850 5.728659 13 H 4.961066 4.045036 5.134541 5.161130 5.965200 14 H 5.479875 4.309375 6.340431 6.101700 6.304731 15 H 5.198368 4.031093 5.611738 5.706182 6.130959 16 C 3.835221 4.637977 1.480047 2.444868 4.498273 17 O 4.407469 5.322840 2.435739 2.941550 4.955907 18 O 4.798867 5.447098 2.325112 3.565908 5.487442 19 C 6.150741 6.850339 3.683969 4.823453 6.789924 20 H 6.459826 7.098611 4.026910 5.086147 7.172808 21 H 6.783791 7.373051 4.318528 5.562701 7.450706 22 H 6.394861 7.262791 4.054955 5.030290 6.881174 6 7 8 9 10 6 H 0.000000 7 H 4.152657 0.000000 8 H 4.199215 3.126473 0.000000 9 C 2.161951 2.987159 3.974078 0.000000 10 O 3.239708 2.377659 4.226347 1.209866 0.000000 11 O 2.485655 4.336461 4.938673 1.377672 2.261812 12 C 3.901519 5.014255 5.999797 2.410173 2.679837 13 H 4.503738 4.847377 5.771734 2.700605 2.685040 14 H 4.316712 6.032596 6.711322 3.259307 3.728387 15 H 4.220485 5.028761 6.535125 2.698573 2.665992 16 C 5.706491 2.196445 2.665492 4.616177 4.114815 17 O 6.376633 3.331009 2.682780 5.380404 5.011251 18 O 6.495081 2.445781 3.975908 5.240186 4.476230 19 C 7.912245 3.893187 5.017942 6.601191 5.797382 20 H 8.188942 4.324145 5.174647 6.722926 5.919714 21 H 8.406948 4.267464 5.901648 7.024463 6.101391 22 H 8.301382 4.438164 5.059196 7.214954 6.528783 11 12 13 14 15 11 O 0.000000 12 C 1.454436 0.000000 13 H 2.092898 1.094075 0.000000 14 H 2.000575 1.095814 1.815574 0.000000 15 H 2.092889 1.094113 1.799159 1.818335 0.000000 16 C 5.817092 6.439074 5.977238 7.399026 6.679671 17 O 6.457851 7.083934 6.527180 7.967752 7.464609 18 O 6.492275 6.945449 6.479806 7.982316 6.988903 19 C 7.797135 8.142034 7.559908 9.170099 8.198327 20 H 7.802694 8.029351 7.325098 9.018240 8.166271 21 H 8.233983 8.480699 7.929682 9.543476 8.400482 22 H 8.444810 8.923201 8.376319 9.930399 9.032683 16 17 18 19 20 16 C 0.000000 17 O 1.211746 0.000000 18 O 1.377261 2.263445 0.000000 19 C 2.407770 2.678065 1.453762 0.000000 20 H 2.676370 2.636977 2.094471 1.094367 0.000000 21 H 3.256632 3.726155 1.999735 1.095613 1.815880 22 H 2.719162 2.710135 2.091057 1.094061 1.799336 21 22 21 H 0.000000 22 H 1.817420 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 -0.929716 2.053992 -0.268075 2 6 0 -2.064118 1.371712 -0.466585 3 6 0 1.024045 0.511377 -0.292707 4 6 0 0.358594 1.551825 0.221138 5 1 0 -0.918230 3.141834 -0.453533 6 1 0 -2.987844 1.877505 -0.775309 7 1 0 0.636393 -0.122778 -1.104461 8 1 0 0.780220 2.127629 1.061137 9 6 0 -2.234483 -0.087444 -0.279874 10 8 0 -1.515646 -1.003541 -0.608228 11 8 0 -3.454713 -0.303356 0.322123 12 6 0 -3.823437 -1.688392 0.569315 13 1 0 -3.091514 -2.149147 1.239383 14 1 0 -4.807417 -1.589864 1.041421 15 1 0 -3.871505 -2.230446 -0.379869 16 6 0 2.345927 0.128112 0.251605 17 8 0 2.883866 0.477120 1.279780 18 8 0 2.952995 -0.743551 -0.625046 19 6 0 4.265456 -1.238604 -0.243220 20 1 0 4.204179 -1.737978 0.728639 21 1 0 4.497023 -1.940478 -1.051995 22 1 0 4.973076 -0.405112 -0.204032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7765123 0.3959055 0.3502142 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 400.9526898133 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.006058 0.011677 0.009638 Ang= -1.87 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) = -0.224635144804 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9943 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 -0.001721613 -0.000214440 -0.000742614 2 6 0.001637238 -0.000249442 0.001521930 3 6 -0.001237942 -0.001088582 -0.000475779 4 6 0.000126312 -0.001450466 -0.000014322 5 1 -0.000223343 -0.000718189 -0.000145701 6 1 0.000409755 0.000313172 -0.000312787 7 1 -0.000143438 0.000733508 0.000492713 8 1 -0.000312791 0.000316702 -0.000198238 9 6 0.002700097 0.001569694 -0.001436352 10 8 -0.000327705 0.001106190 0.000892452 11 8 -0.000831271 -0.000920067 0.000579564 12 6 -0.000154983 0.000685540 0.000222082 13 1 0.000169859 -0.000004305 0.000251278 14 1 0.000331308 0.000080379 -0.000243923 15 1 -0.000157089 0.000016552 -0.000187444 16 6 0.000638515 0.000047478 0.000983677 17 8 -0.000349903 -0.000097192 -0.001274713 18 8 0.000087124 -0.000228281 0.000220326 19 6 -0.000433023 0.000038454 -0.000269821 20 1 -0.000061560 -0.000211084 0.000101426 21 1 -0.000079723 0.000169960 0.000201727 22 1 -0.000065827 0.000104419 -0.000165482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700097 RMS 0.000739011 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 0.005804967 RMS 0.001317397 Search for a local minimum. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 21 23 22 DE= 1.04D-04 DEPred=-3.84D-04 R=-2.72D-01 Trust test=-2.72D-01 RLast= 9.70D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56332. Iteration 1 RMS(Cart)= 0.18602876 RMS(Int)= 0.00841670 Iteration 2 RMS(Cart)= 0.01481898 RMS(Int)= 0.00004256 Iteration 3 RMS(Cart)= 0.00008306 RMS(Int)= 0.00000588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52954 -0.00469 0.00196 0.00000 0.00196 2.53150 R2 2.77168 -0.00154 0.00399 0.00000 0.00399 2.77567 R3 2.08550 -0.00065 -0.00620 0.00000 -0.00620 2.07929 R4 2.07389 -0.00020 -0.00498 0.00000 -0.00498 2.06890 R5 2.79847 -0.00227 0.00379 0.00000 0.00379 2.80226 R6 2.52785 -0.00077 0.00044 0.00000 0.00044 2.52829 R7 2.07988 -0.00076 -0.00059 0.00000 -0.00059 2.07929 R8 2.79688 -0.00030 -0.00072 0.00000 -0.00072 2.79616 R9 2.08292 -0.00010 -0.00250 0.00000 -0.00250 2.08042 R10 2.28632 -0.00114 -0.00159 0.00000 -0.00159 2.28472 R11 2.60342 0.00080 -0.00005 0.00000 -0.00005 2.60337 R12 2.74849 -0.00078 -0.00055 0.00000 -0.00055 2.74793 R13 2.06750 0.00027 0.00014 0.00000 0.00014 2.06765 R14 2.07079 -0.00041 -0.00044 0.00000 -0.00044 2.07035 R15 2.06757 0.00015 0.00043 0.00000 0.00043 2.06800 R16 2.28987 -0.00131 -0.00055 0.00000 -0.00055 2.28932 R17 2.60265 -0.00036 -0.00029 0.00000 -0.00029 2.60236 R18 2.74721 -0.00066 -0.00044 0.00000 -0.00044 2.74677 R19 2.06805 0.00021 -0.00043 0.00000 -0.00043 2.06763 R20 2.07041 -0.00027 0.00002 0.00000 0.00002 2.07043 R21 2.06748 0.00002 0.00022 0.00000 0.00022 2.06769 A1 2.23870 -0.00580 -0.01428 0.00000 -0.01427 2.22443 A2 2.07868 0.00249 0.00619 0.00000 0.00620 2.08488 A3 1.96535 0.00332 0.00830 0.00000 0.00831 1.97366 A4 2.11779 0.00196 0.00601 0.00000 0.00604 2.12382 A5 2.19078 -0.00461 -0.00788 0.00000 -0.00785 2.18293 A6 1.97442 0.00266 0.00197 0.00000 0.00199 1.97641 A7 2.16066 -0.00093 -0.00184 0.00000 -0.00184 2.15882 A8 2.09954 0.00108 0.00273 0.00000 0.00273 2.10227 A9 2.02262 -0.00015 -0.00077 0.00000 -0.00076 2.02186 A10 2.18356 -0.00319 -0.00681 0.00000 -0.00681 2.17675 A11 1.99471 0.00117 0.00217 0.00000 0.00217 1.99688 A12 2.10455 0.00203 0.00459 0.00000 0.00459 2.10914 A13 2.26987 -0.00086 -0.00600 0.00000 -0.00600 2.26387 A14 1.88747 0.00036 0.00360 0.00000 0.00360 1.89108 A15 2.12488 0.00053 0.00263 0.00000 0.00264 2.12752 A16 2.03538 -0.00048 -0.00085 0.00000 -0.00085 2.03453 A17 1.91297 -0.00009 -0.00190 0.00000 -0.00190 1.91107 A18 1.78774 0.00000 0.00036 0.00000 0.00036 1.78810 A19 1.91291 -0.00008 0.00176 0.00000 0.00176 1.91468 A20 1.95489 0.00005 0.00035 0.00000 0.00035 1.95523 A21 1.93058 0.00020 0.00050 0.00000 0.00050 1.93108 A22 1.95935 -0.00011 -0.00109 0.00000 -0.00109 1.95827 A23 2.25746 0.00028 -0.00057 0.00000 -0.00057 2.25689 A24 1.90020 -0.00050 0.00032 0.00000 0.00032 1.90052 A25 2.12551 0.00022 0.00022 0.00000 0.00022 2.12573 A26 2.03340 -0.00022 -0.00036 0.00000 -0.00036 2.03304 A27 1.91568 -0.00003 -0.00087 0.00000 -0.00087 1.91481 A28 1.78757 0.00001 -0.00071 0.00000 -0.00071 1.78686 A29 1.91123 -0.00020 0.00148 0.00000 0.00148 1.91271 A30 1.95527 0.00003 -0.00020 0.00000 -0.00020 1.95506 A31 1.93055 0.00021 0.00050 0.00000 0.00050 1.93105 A32 1.95820 -0.00005 -0.00026 0.00000 -0.00026 1.95794 D1 3.06919 0.00044 0.01668 0.00000 0.01667 3.08586 D2 -0.04969 -0.00020 0.00153 0.00000 0.00154 -0.04816 D3 -0.03750 -0.00006 0.00559 0.00000 0.00558 -0.03192 D4 3.12680 -0.00070 -0.00956 0.00000 -0.00955 3.11724 D5 0.92210 -0.00115 -0.03360 0.00000 -0.03360 0.88849 D6 -2.24851 -0.00072 -0.03556 0.00000 -0.03556 -2.28407 D7 -2.25253 -0.00067 -0.02311 0.00000 -0.02311 -2.27564 D8 0.86005 -0.00025 -0.02507 0.00000 -0.02507 0.83498 D9 -0.76078 0.00078 -0.17750 0.00000 -0.17748 -0.93826 D10 2.42810 -0.00001 -0.18408 0.00000 -0.18407 2.24403 D11 2.40190 0.00018 -0.19156 0.00000 -0.19156 2.21034 D12 -0.69241 -0.00061 -0.19813 0.00000 -0.19815 -0.89055 D13 -0.07279 0.00024 0.01054 0.00000 0.01055 -0.06225 D14 3.09952 -0.00019 0.01268 0.00000 0.01268 3.11220 D15 3.09881 0.00019 0.00469 0.00000 0.00469 3.10350 D16 -0.01206 -0.00023 0.00683 0.00000 0.00683 -0.00524 D17 0.23808 -0.00020 -0.19260 0.00000 -0.19260 0.04548 D18 -2.89784 -0.00026 -0.18832 0.00000 -0.18832 -3.08616 D19 -2.87580 -0.00023 -0.19798 0.00000 -0.19798 -3.07378 D20 0.27147 -0.00028 -0.19371 0.00000 -0.19371 0.07777 D21 3.12116 0.00044 0.00543 0.00000 0.00542 3.12658 D22 0.02213 -0.00023 -0.00028 0.00000 -0.00027 0.02186 D23 1.06336 0.00005 0.02282 0.00000 0.02282 1.08618 D24 3.14147 0.00007 0.02255 0.00000 0.02255 -3.11916 D25 -1.05848 -0.00009 0.02229 0.00000 0.02229 -1.03619 D26 -3.13175 -0.00002 -0.00680 0.00000 -0.00680 -3.13855 D27 0.01501 -0.00007 -0.00291 0.00000 -0.00291 0.01210 D28 1.00425 0.00004 0.02186 0.00000 0.02186 1.02611 D29 3.08393 0.00007 0.02086 0.00000 0.02086 3.10479 D30 -1.11820 -0.00007 0.02085 0.00000 0.02085 -1.09735 Item Value Threshold Converged? Maximum Force 0.005805 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.643338 0.001800 NO RMS Displacement 0.193495 0.001200 NO Predicted change in Energy=-1.408546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364306 1.806509 0.141943 2 6 0 -2.244212 0.918632 -0.339718 3 6 0 0.923935 0.846679 -0.027291 4 6 0 -0.007250 1.540616 0.637060 5 1 0 -1.650018 2.866596 0.214584 6 1 0 -3.255347 1.214561 -0.637471 7 1 0 0.744006 0.354906 -0.995007 8 1 0 0.216158 1.991033 1.616456 9 6 0 -1.981770 -0.529795 -0.519036 10 8 0 -1.087012 -1.084958 -1.113122 11 8 0 -2.999209 -1.233282 0.087453 12 6 0 -2.928637 -2.683167 0.001522 13 1 0 -2.023773 -3.035255 0.505924 14 1 0 -3.838888 -2.995406 0.525207 15 1 0 -2.929533 -2.991005 -1.048629 16 6 0 2.279524 0.676081 0.540762 17 8 0 2.718317 1.051804 1.605619 18 8 0 3.059122 -0.009397 -0.364099 19 6 0 4.432676 -0.272406 0.032038 20 1 0 4.444560 -0.853497 0.959043 21 1 0 4.816323 -0.847339 -0.818056 22 1 0 4.964295 0.674829 0.163742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339611 0.000000 3 C 2.487158 3.184327 0.000000 4 C 1.468823 2.518920 1.337915 0.000000 5 H 1.100315 2.110659 3.280823 2.152997 0.000000 6 H 2.129301 1.094817 4.239581 3.504408 2.456074 7 H 2.800854 3.110730 1.100313 2.152659 3.674650 8 H 2.169356 3.321157 2.124241 1.100910 2.492884 9 C 2.505288 1.482892 3.252632 3.085756 3.490519 10 O 3.164278 2.439597 2.992349 3.335065 4.206489 11 O 3.451985 2.320178 4.441898 4.116843 4.318040 12 C 4.756474 3.682097 5.225223 5.174820 5.699134 13 H 4.900005 4.049311 4.903337 5.002215 5.920845 14 H 5.415610 4.314021 6.144213 5.938810 6.265038 15 H 5.184933 4.032056 5.533549 5.649502 6.127344 16 C 3.835937 4.615004 1.479666 2.446636 4.510659 17 O 4.402242 5.331863 2.434806 2.933557 4.930598 18 O 4.808358 5.383975 2.324937 3.578757 5.548172 19 C 6.159461 6.792467 3.683360 4.833844 6.847323 20 H 6.440978 7.040375 4.032153 5.064984 7.178941 21 H 6.794460 7.293738 4.318066 5.575532 7.528162 22 H 6.429025 7.230179 4.048523 5.068519 6.968183 6 7 8 9 10 6 H 0.000000 7 H 4.106295 0.000000 8 H 4.211228 3.126544 0.000000 9 C 2.163053 2.905013 3.968096 0.000000 10 O 3.196201 2.332334 4.313996 1.209023 0.000000 11 O 2.565746 4.207816 4.803399 1.377645 2.262715 12 C 3.963248 4.869422 5.860537 2.409264 2.681099 13 H 4.570017 4.626725 5.613745 2.707330 2.702312 14 H 4.406378 5.876952 6.519110 3.258615 3.729177 15 H 4.238158 4.969194 6.466742 2.690033 2.651804 16 C 5.684451 2.195349 2.672769 4.553673 4.143688 17 O 6.382993 3.338686 2.672652 5.395038 5.141772 18 O 6.437804 2.427041 4.000846 5.070051 4.348367 19 C 7.859072 3.880030 5.041087 6.443218 5.695488 20 H 8.131069 4.355760 5.138378 6.602062 5.911491 21 H 8.332821 4.249761 5.928299 6.812072 5.915479 22 H 8.276217 4.388153 5.136884 7.082734 6.430050 11 12 13 14 15 11 O 0.000000 12 C 1.454143 0.000000 13 H 2.091339 1.094151 0.000000 14 H 2.000443 1.095580 1.815655 0.000000 15 H 2.094069 1.094341 1.799721 1.817665 0.000000 16 C 5.631711 6.220954 5.682745 7.135477 6.565665 17 O 6.341652 6.957818 6.356162 7.781011 7.435560 18 O 6.197191 6.567800 5.979012 7.568994 6.724772 19 C 7.493949 7.746072 7.038724 8.722197 7.922168 20 H 7.504238 7.656930 6.841397 8.566884 7.935801 21 H 7.877274 8.001650 7.302521 9.018383 8.040321 22 H 8.189268 8.579093 7.919274 9.544492 8.787531 16 17 18 19 20 16 C 0.000000 17 O 1.211456 0.000000 18 O 1.377109 2.263202 0.000000 19 C 2.407176 2.677446 1.453530 0.000000 20 H 2.683645 2.651066 2.093477 1.094141 0.000000 21 H 3.256156 3.725933 1.998994 1.095625 1.815579 22 H 2.711115 2.695466 2.092000 1.094175 1.799558 21 22 21 H 0.000000 22 H 1.817365 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 -0.989556 2.098982 -0.229303 2 6 0 -2.097940 1.383907 -0.463202 3 6 0 0.979539 0.581442 -0.304744 4 6 0 0.310441 1.603187 0.241479 5 1 0 -1.009310 3.189846 -0.371844 6 1 0 -3.036302 1.859981 -0.765618 7 1 0 0.591038 -0.029111 -1.133588 8 1 0 0.732453 2.165907 1.088389 9 6 0 -2.202812 -0.090133 -0.340000 10 8 0 -1.529136 -0.957419 -0.845679 11 8 0 -3.289424 -0.382738 0.454707 12 6 0 -3.570543 -1.791694 0.679094 13 1 0 -2.726937 -2.253842 1.200549 14 1 0 -4.470130 -1.756553 1.303437 15 1 0 -3.751227 -2.288984 -0.278840 16 6 0 2.307968 0.190635 0.216753 17 8 0 2.929381 0.645210 1.152078 18 8 0 2.807903 -0.832144 -0.558113 19 6 0 4.114391 -1.348736 -0.185325 20 1 0 4.084303 -1.720977 0.843109 21 1 0 4.263163 -2.156580 -0.910340 22 1 0 4.864227 -0.558495 -0.287715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6398980 0.4200120 0.3641745 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 402.4472229263 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000497 0.005953 0.004797 Ang= 0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.006581 -0.005857 -0.004795 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224853553515 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9943 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 -0.001310186 -0.002984480 -0.001492698 2 6 0.003642487 0.000424111 0.001446395 3 6 -0.000653792 -0.000952770 0.000062107 4 6 -0.001082273 -0.000643730 -0.000848642 5 1 -0.000415921 0.000148359 0.000162138 6 1 -0.000437805 0.000394067 -0.000072202 7 1 -0.000183998 0.000158133 0.000010908 8 1 -0.000034689 0.000281205 0.000229818 9 6 0.000809029 0.001957648 -0.000039257 10 8 0.000170737 0.000644970 0.000532361 11 8 -0.000235501 -0.000204663 0.000167290 12 6 -0.000095498 0.000380870 0.000064087 13 1 0.000133149 -0.000047580 0.000185994 14 1 0.000188199 0.000080696 -0.000169252 15 1 -0.000139314 0.000013012 -0.000093201 16 6 0.000277603 0.000627759 -0.000076440 17 8 -0.000161815 -0.000299379 -0.000202984 18 8 0.000010061 0.000008561 0.000251960 19 6 -0.000344907 -0.000061962 -0.000286384 20 1 -0.000040369 -0.000180863 0.000179237 21 1 -0.000005554 0.000172655 0.000144444 22 1 -0.000089644 0.000083380 -0.000155680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642487 RMS 0.000773764 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 0.005792367 RMS 0.001027444 Search for a local minimum. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 23 22 24 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00131 0.00267 0.00982 0.00997 Eigenvalues --- 0.01908 0.01986 0.02057 0.02075 0.02219 Eigenvalues --- 0.02543 0.03014 0.03235 0.05122 0.05488 Eigenvalues --- 0.10253 0.10299 0.10904 0.10916 0.15135 Eigenvalues --- 0.15754 0.15808 0.15989 0.16000 0.16003 Eigenvalues --- 0.16008 0.16058 0.16075 0.16180 0.17835 Eigenvalues --- 0.21666 0.21953 0.22139 0.24783 0.24943 Eigenvalues --- 0.24994 0.25037 0.25352 0.25810 0.32492 Eigenvalues --- 0.33678 0.34098 0.34125 0.34197 0.34220 Eigenvalues --- 0.34237 0.34305 0.34325 0.34367 0.34883 Eigenvalues --- 0.35186 0.37798 0.37942 0.40586 0.49355 Eigenvalues --- 0.49615 0.58008 0.73903 0.99696 1.01183 RFO step: Lambda=-1.99276196D-04 EMin= 4.04694504D-04 Quartic linear search produced a step of 0.00299. Iteration 1 RMS(Cart)= 0.05586140 RMS(Int)= 0.00208061 Iteration 2 RMS(Cart)= 0.00308758 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 -0.00579 0.00000 -0.00173 -0.00174 2.52976 R2 2.77567 -0.00222 -0.00001 0.00001 0.00000 2.77567 R3 2.07929 0.00026 0.00001 -0.00087 -0.00086 2.07844 R4 2.06890 0.00053 0.00001 -0.00090 -0.00089 2.06801 R5 2.80226 -0.00269 -0.00001 -0.00181 -0.00182 2.80044 R6 2.52829 -0.00056 0.00000 -0.00062 -0.00063 2.52767 R7 2.07929 -0.00005 0.00000 0.00090 0.00090 2.08019 R8 2.79616 -0.00042 0.00000 0.00014 0.00014 2.79630 R9 2.08042 0.00031 0.00001 -0.00011 -0.00010 2.08031 R10 2.28472 -0.00043 0.00000 -0.00019 -0.00019 2.28453 R11 2.60337 0.00006 0.00000 0.00065 0.00065 2.60402 R12 2.74793 -0.00042 0.00000 -0.00119 -0.00119 2.74674 R13 2.06765 0.00021 0.00000 0.00046 0.00046 2.06811 R14 2.07035 -0.00026 0.00000 -0.00068 -0.00068 2.06966 R15 2.06800 0.00009 0.00000 0.00021 0.00021 2.06821 R16 2.28932 -0.00033 0.00000 -0.00012 -0.00012 2.28920 R17 2.60236 -0.00036 0.00000 -0.00150 -0.00150 2.60086 R18 2.74677 -0.00049 0.00000 -0.00089 -0.00089 2.74588 R19 2.06763 0.00025 0.00000 0.00047 0.00047 2.06810 R20 2.07043 -0.00020 0.00000 -0.00041 -0.00041 2.07002 R21 2.06769 0.00001 0.00000 -0.00013 -0.00013 2.06756 A1 2.22443 -0.00347 0.00003 -0.00950 -0.00947 2.21496 A2 2.08488 0.00145 -0.00001 0.00405 0.00403 2.08891 A3 1.97366 0.00202 -0.00002 0.00549 0.00548 1.97914 A4 2.12382 0.00123 -0.00001 0.00263 0.00262 2.12644 A5 2.18293 -0.00301 0.00002 -0.00906 -0.00905 2.17388 A6 1.97641 0.00178 0.00000 0.00645 0.00645 1.98286 A7 2.15882 -0.00038 0.00000 -0.00325 -0.00325 2.15557 A8 2.10227 0.00030 -0.00001 0.00210 0.00209 2.10436 A9 2.02186 0.00009 0.00000 0.00115 0.00115 2.02301 A10 2.17675 -0.00184 0.00002 -0.00648 -0.00646 2.17029 A11 1.99688 0.00076 -0.00001 0.00168 0.00167 1.99855 A12 2.10914 0.00108 -0.00001 0.00485 0.00484 2.11398 A13 2.26387 -0.00059 0.00001 0.00215 0.00216 2.26604 A14 1.89108 0.00003 -0.00001 -0.00140 -0.00141 1.88967 A15 2.12752 0.00057 -0.00001 -0.00061 -0.00062 2.12690 A16 2.03453 -0.00023 0.00000 -0.00088 -0.00087 2.03366 A17 1.91107 0.00001 0.00000 0.00144 0.00144 1.91251 A18 1.78810 -0.00005 0.00000 -0.00046 -0.00046 1.78764 A19 1.91468 -0.00005 0.00000 -0.00160 -0.00160 1.91307 A20 1.95523 0.00000 0.00000 0.00033 0.00033 1.95556 A21 1.93108 0.00014 0.00000 0.00058 0.00057 1.93166 A22 1.95827 -0.00007 0.00000 -0.00037 -0.00036 1.95790 A23 2.25689 0.00023 0.00000 -0.00050 -0.00050 2.25639 A24 1.90052 -0.00042 0.00000 -0.00007 -0.00007 1.90045 A25 2.12573 0.00018 0.00000 0.00055 0.00055 2.12628 A26 2.03304 -0.00013 0.00000 -0.00028 -0.00028 2.03276 A27 1.91481 0.00001 0.00000 0.00141 0.00141 1.91622 A28 1.78686 0.00009 0.00000 -0.00030 -0.00029 1.78657 A29 1.91271 -0.00026 0.00000 -0.00197 -0.00197 1.91074 A30 1.95506 0.00003 0.00000 -0.00007 -0.00007 1.95500 A31 1.93105 0.00017 0.00000 0.00111 0.00111 1.93216 A32 1.95794 -0.00006 0.00000 -0.00032 -0.00033 1.95761 D1 3.08586 0.00018 -0.00004 -0.00092 -0.00096 3.08491 D2 -0.04816 0.00000 0.00000 -0.00409 -0.00409 -0.05225 D3 -0.03192 0.00003 -0.00001 -0.00327 -0.00329 -0.03521 D4 3.11724 -0.00015 0.00002 -0.00645 -0.00642 3.11082 D5 0.88849 -0.00059 0.00008 0.00815 0.00823 0.89672 D6 -2.28407 -0.00036 0.00008 0.01019 0.01027 -2.27380 D7 -2.27564 -0.00045 0.00005 0.01038 0.01043 -2.26520 D8 0.83498 -0.00022 0.00006 0.01242 0.01248 0.84746 D9 -0.93826 0.00048 0.00041 0.10321 0.10362 -0.83465 D10 2.24403 0.00011 0.00043 0.09929 0.09972 2.34375 D11 2.21034 0.00031 0.00044 0.10027 0.10072 2.31106 D12 -0.89055 -0.00006 0.00046 0.09636 0.09682 -0.79373 D13 -0.06225 0.00014 -0.00002 -0.00038 -0.00040 -0.06265 D14 3.11220 -0.00010 -0.00003 -0.00248 -0.00251 3.10969 D15 3.10350 0.00002 -0.00001 0.00004 0.00003 3.10354 D16 -0.00524 -0.00022 -0.00002 -0.00205 -0.00207 -0.00731 D17 0.04548 0.00018 0.00045 0.04033 0.04078 0.08626 D18 -3.08616 -0.00007 0.00044 0.04197 0.04241 -3.04375 D19 -3.07378 0.00008 0.00046 0.04078 0.04124 -3.03254 D20 0.07777 -0.00018 0.00045 0.04242 0.04287 0.12064 D21 3.12658 0.00016 -0.00001 0.00374 0.00373 3.13031 D22 0.02186 -0.00015 0.00000 0.00012 0.00012 0.02199 D23 1.08618 0.00007 -0.00005 -0.01690 -0.01695 1.06922 D24 -3.11916 0.00005 -0.00005 -0.01612 -0.01617 -3.13533 D25 -1.03619 -0.00009 -0.00005 -0.01751 -0.01756 -1.05375 D26 -3.13855 0.00010 0.00002 -0.00036 -0.00035 -3.13890 D27 0.01210 -0.00013 0.00001 0.00114 0.00114 0.01324 D28 1.02611 0.00000 -0.00005 -0.01740 -0.01745 1.00866 D29 3.10479 0.00009 -0.00005 -0.01700 -0.01705 3.08774 D30 -1.09735 -0.00005 -0.00005 -0.01842 -0.01846 -1.11581 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.288540 0.001800 NO RMS Displacement 0.055567 0.001200 NO Predicted change in Energy=-1.046007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358095 1.813099 0.135485 2 6 0 -2.235861 0.913027 -0.324398 3 6 0 0.919607 0.837714 -0.020354 4 6 0 -0.003597 1.547490 0.637706 5 1 0 -1.639725 2.875379 0.179534 6 1 0 -3.246998 1.197445 -0.631483 7 1 0 0.729086 0.335710 -0.981308 8 1 0 0.220975 2.008897 1.611643 9 6 0 -1.958262 -0.535836 -0.465300 10 8 0 -1.009390 -1.097956 -0.960433 11 8 0 -3.031911 -1.232993 0.044700 12 6 0 -2.952858 -2.683022 -0.017452 13 1 0 -2.092830 -3.028686 0.564412 14 1 0 -3.903322 -2.990291 0.431670 15 1 0 -2.866764 -3.001819 -1.060897 16 6 0 2.276428 0.661678 0.543273 17 8 0 2.712368 1.013538 1.617344 18 8 0 3.060395 0.006515 -0.378901 19 6 0 4.435403 -0.256556 0.010360 20 1 0 4.453217 -0.846900 0.931703 21 1 0 4.817791 -0.821482 -0.846701 22 1 0 4.963304 0.691788 0.148323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338692 0.000000 3 C 2.482658 3.170978 0.000000 4 C 1.468822 2.512208 1.337584 0.000000 5 H 1.099862 2.111907 3.277533 2.156415 0.000000 6 H 2.129606 1.094345 4.226521 3.500431 2.461003 7 H 2.790382 3.091236 1.100790 2.150917 3.661795 8 H 2.170447 3.314398 2.126775 1.100855 2.502785 9 C 2.497727 1.481931 3.219743 3.062284 3.486211 10 O 3.129995 2.439841 2.889913 3.250238 4.181416 11 O 3.476863 2.318476 4.461676 4.153724 4.339941 12 C 4.773025 3.679656 5.233697 5.198519 5.714801 13 H 4.915963 4.043209 4.936170 5.031068 5.933921 14 H 5.444122 4.311375 6.174026 5.986799 6.292339 15 H 5.185639 4.033174 5.491935 5.637304 6.130723 16 C 3.834295 4.601824 1.479739 2.447876 4.513207 17 O 4.404982 5.316525 2.434535 2.936198 4.947167 18 O 4.801186 5.373552 2.324310 3.577169 5.534741 19 C 6.153352 6.781280 3.682280 4.832480 6.837018 20 H 6.440567 7.029858 4.028738 5.067813 7.179489 21 H 6.785814 7.282536 4.316435 5.573264 7.511289 22 H 6.420092 7.218060 4.049843 5.063776 6.954785 6 7 8 9 10 6 H 0.000000 7 H 4.083406 0.000000 8 H 4.209145 3.127479 0.000000 9 C 2.166268 2.871880 3.941882 0.000000 10 O 3.222415 2.253471 4.216859 1.208922 0.000000 11 O 2.531899 4.202216 4.852466 1.377988 2.262547 12 C 3.939743 4.857826 5.894173 2.408360 2.679313 13 H 4.541194 4.655278 5.641598 2.700503 2.688255 14 H 4.370147 5.875201 6.587416 3.257632 3.727429 15 H 4.238253 4.906687 6.464045 2.694659 2.661697 16 C 5.672330 2.196559 2.679794 4.514849 4.019209 17 O 6.372211 3.338540 2.682873 5.343477 4.995480 18 O 6.423808 2.430280 4.004260 5.048616 4.256898 19 C 7.845085 3.882134 5.045570 6.417414 5.594297 20 H 8.118879 4.350555 5.150705 6.569280 5.786474 21 H 8.316441 4.251437 5.931712 6.792787 5.834845 22 H 8.262738 4.396755 5.134760 7.056321 6.332898 11 12 13 14 15 11 O 0.000000 12 C 1.453512 0.000000 13 H 2.092006 1.094394 0.000000 14 H 1.999300 1.095219 1.815758 0.000000 15 H 2.092454 1.094451 1.800368 1.817234 0.000000 16 C 5.658341 6.232725 5.719235 7.179042 6.515136 17 O 6.365285 6.959303 6.366958 7.823287 7.377180 18 O 6.231533 6.597232 6.054585 7.624383 6.681796 19 C 7.530962 7.776562 7.114035 8.785507 7.874370 20 H 7.547383 7.689096 6.909835 8.641522 7.886460 21 H 7.910863 8.033429 7.390512 9.077212 7.990753 22 H 8.224292 8.607116 7.987745 9.604949 8.741562 16 17 18 19 20 16 C 0.000000 17 O 1.211395 0.000000 18 O 1.376317 2.262789 0.000000 19 C 2.405893 2.676637 1.453058 0.000000 20 H 2.676769 2.638540 2.094267 1.094393 0.000000 21 H 3.254276 3.724463 1.998214 1.095407 1.815566 22 H 2.715915 2.707076 2.090126 1.094107 1.800398 21 22 21 H 0.000000 22 H 1.816929 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 -0.986918 2.104910 -0.241245 2 6 0 -2.092396 1.382408 -0.460353 3 6 0 0.970969 0.579465 -0.298557 4 6 0 0.309474 1.609749 0.240025 5 1 0 -1.005055 3.192096 -0.406750 6 1 0 -3.033266 1.846754 -0.771377 7 1 0 0.574766 -0.032759 -1.123144 8 1 0 0.730323 2.177396 1.084149 9 6 0 -2.178561 -0.089198 -0.308467 10 8 0 -1.441594 -0.954655 -0.719994 11 8 0 -3.330982 -0.384991 0.386720 12 6 0 -3.601726 -1.793000 0.625266 13 1 0 -2.794545 -2.225237 1.224706 14 1 0 -4.549250 -1.761151 1.173617 15 1 0 -3.695397 -2.316274 -0.331412 16 6 0 2.296678 0.180465 0.223861 17 8 0 2.905932 0.610356 1.178576 18 8 0 2.810576 -0.813548 -0.577448 19 6 0 4.116365 -1.332988 -0.208022 20 1 0 4.084714 -1.721972 0.814418 21 1 0 4.269520 -2.128448 -0.945384 22 1 0 4.863427 -0.538567 -0.296704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6683756 0.4215812 0.3646990 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 403.0968656619 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002461 0.001971 -0.000234 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224939438254 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9943 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 -0.000363206 -0.001923680 -0.000786387 2 6 0.002719561 -0.000302517 0.000431863 3 6 0.000008570 -0.000509559 0.000132281 4 6 -0.000921530 0.000184094 -0.000449329 5 1 -0.000399738 0.000121479 0.000450094 6 1 -0.000591489 0.000290370 -0.000045297 7 1 0.000291118 0.000087745 -0.000001509 8 1 0.000086069 0.000165340 -0.000045057 9 6 -0.000549680 0.001896837 0.000311214 10 8 0.000161339 -0.000209483 -0.000100533 11 8 -0.000081057 -0.000074169 0.000130723 12 6 -0.000086234 0.000126806 -0.000042917 13 1 0.000046067 -0.000028813 0.000120861 14 1 0.000053323 -0.000079264 -0.000053080 15 1 -0.000081322 -0.000059747 -0.000046162 16 6 -0.000310262 0.000913888 0.000238975 17 8 -0.000011891 -0.000256581 -0.000025641 18 8 0.000046391 -0.000278631 -0.000084258 19 6 -0.000087816 -0.000098170 -0.000276305 20 1 -0.000033243 -0.000094156 0.000115592 21 1 0.000098486 0.000070044 0.000083141 22 1 0.000006544 0.000058167 -0.000058269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719561 RMS 0.000548973 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 0.002334526 RMS 0.000383525 Search for a local minimum. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 21 23 24 25 DE= -8.59D-05 DEPred=-1.05D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4090D-02 6.7024D-01 Trust test= 8.21D-01 RLast= 2.23D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00112 0.00268 0.00986 0.01004 Eigenvalues --- 0.01889 0.01975 0.02058 0.02070 0.02396 Eigenvalues --- 0.02467 0.03007 0.03309 0.05049 0.05739 Eigenvalues --- 0.10253 0.10310 0.10902 0.10926 0.14864 Eigenvalues --- 0.15775 0.15954 0.15966 0.16000 0.16006 Eigenvalues --- 0.16020 0.16040 0.16077 0.16141 0.20860 Eigenvalues --- 0.21835 0.22093 0.23768 0.24816 0.24904 Eigenvalues --- 0.24994 0.25073 0.25607 0.29140 0.32412 Eigenvalues --- 0.33420 0.33721 0.34105 0.34136 0.34208 Eigenvalues --- 0.34222 0.34270 0.34311 0.34329 0.34533 Eigenvalues --- 0.35040 0.37829 0.38002 0.39221 0.49209 Eigenvalues --- 0.49478 0.57924 0.66513 0.99563 1.01281 RFO step: Lambda=-1.02721972D-04 EMin= 7.23091687D-04 Quartic linear search produced a step of -0.13946. Iteration 1 RMS(Cart)= 0.07907458 RMS(Int)= 0.00237907 Iteration 2 RMS(Cart)= 0.00303081 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00001025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52976 -0.00233 0.00024 -0.00581 -0.00556 2.52420 R2 2.77567 -0.00093 0.00000 -0.00390 -0.00390 2.77177 R3 2.07844 0.00024 0.00012 -0.00073 -0.00061 2.07783 R4 2.06801 0.00063 0.00012 0.00130 0.00142 2.06943 R5 2.80044 -0.00167 0.00025 -0.00745 -0.00719 2.79325 R6 2.52767 0.00000 0.00009 0.00029 0.00037 2.52804 R7 2.08019 -0.00009 -0.00013 -0.00044 -0.00057 2.07963 R8 2.79630 -0.00031 -0.00002 -0.00173 -0.00175 2.79455 R9 2.08031 0.00005 0.00001 -0.00036 -0.00035 2.07997 R10 2.28453 0.00027 0.00003 -0.00011 -0.00008 2.28445 R11 2.60402 0.00022 -0.00009 0.00096 0.00087 2.60489 R12 2.74674 0.00004 0.00017 -0.00045 -0.00028 2.74646 R13 2.06811 0.00011 -0.00006 0.00065 0.00058 2.06869 R14 2.06966 -0.00005 0.00010 -0.00022 -0.00012 2.06954 R15 2.06821 0.00006 -0.00003 -0.00001 -0.00004 2.06817 R16 2.28920 -0.00010 0.00002 -0.00065 -0.00064 2.28857 R17 2.60086 0.00033 0.00021 0.00129 0.00149 2.60236 R18 2.74588 -0.00004 0.00012 -0.00065 -0.00053 2.74535 R19 2.06810 0.00015 -0.00007 0.00055 0.00049 2.06859 R20 2.07002 -0.00007 0.00006 -0.00017 -0.00012 2.06990 R21 2.06756 0.00005 0.00002 -0.00003 -0.00001 2.06755 A1 2.21496 0.00047 0.00132 0.00077 0.00206 2.21703 A2 2.08891 -0.00040 -0.00056 -0.00422 -0.00481 2.08410 A3 1.97914 -0.00007 -0.00076 0.00322 0.00243 1.98157 A4 2.12644 -0.00043 -0.00036 -0.00282 -0.00321 2.12323 A5 2.17388 0.00055 0.00126 0.00284 0.00408 2.17796 A6 1.98286 -0.00012 -0.00090 -0.00007 -0.00099 1.98186 A7 2.15557 0.00033 0.00045 0.00306 0.00349 2.15906 A8 2.10436 -0.00014 -0.00029 0.00006 -0.00026 2.10410 A9 2.02301 -0.00018 -0.00016 -0.00285 -0.00304 2.01997 A10 2.17029 0.00043 0.00090 0.00307 0.00397 2.17426 A11 1.99855 -0.00020 -0.00023 -0.00109 -0.00133 1.99722 A12 2.11398 -0.00024 -0.00068 -0.00210 -0.00278 2.11120 A13 2.26604 0.00017 -0.00030 -0.00024 -0.00054 2.26550 A14 1.88967 -0.00011 0.00020 0.00013 0.00033 1.89000 A15 2.12690 -0.00005 0.00009 0.00020 0.00028 2.12718 A16 2.03366 0.00008 0.00012 -0.00034 -0.00022 2.03344 A17 1.91251 -0.00003 -0.00020 0.00046 0.00025 1.91276 A18 1.78764 0.00011 0.00006 0.00092 0.00098 1.78862 A19 1.91307 0.00006 0.00022 -0.00101 -0.00079 1.91229 A20 1.95556 -0.00007 -0.00005 -0.00050 -0.00055 1.95502 A21 1.93166 0.00005 -0.00008 0.00119 0.00111 1.93277 A22 1.95790 -0.00012 0.00005 -0.00110 -0.00105 1.95685 A23 2.25639 0.00030 0.00007 0.00237 0.00243 2.25882 A24 1.90045 -0.00038 0.00001 -0.00239 -0.00239 1.89806 A25 2.12628 0.00008 -0.00008 0.00010 0.00001 2.12630 A26 2.03276 0.00013 0.00004 0.00017 0.00021 2.03297 A27 1.91622 -0.00005 -0.00020 0.00074 0.00054 1.91676 A28 1.78657 0.00020 0.00004 0.00196 0.00200 1.78857 A29 1.91074 -0.00009 0.00027 -0.00259 -0.00232 1.90842 A30 1.95500 -0.00002 0.00001 0.00051 0.00052 1.95552 A31 1.93216 0.00005 -0.00015 0.00017 0.00001 1.93217 A32 1.95761 -0.00009 0.00005 -0.00074 -0.00070 1.95692 D1 3.08491 -0.00015 0.00013 -0.00230 -0.00215 3.08276 D2 -0.05225 0.00009 0.00057 0.01124 0.01182 -0.04043 D3 -0.03521 0.00014 0.00046 0.01184 0.01229 -0.02292 D4 3.11082 0.00038 0.00090 0.02538 0.02626 3.13708 D5 0.89672 0.00005 -0.00115 -0.05614 -0.05727 0.83945 D6 -2.27380 0.00002 -0.00143 -0.06092 -0.06235 -2.33614 D7 -2.26520 -0.00023 -0.00146 -0.06960 -0.07107 -2.33627 D8 0.84746 -0.00026 -0.00174 -0.07439 -0.07614 0.77132 D9 -0.83465 -0.00013 -0.01445 -0.04761 -0.06207 -0.89671 D10 2.34375 -0.00013 -0.01391 -0.05049 -0.06441 2.27934 D11 2.31106 0.00009 -0.01405 -0.03505 -0.04909 2.26197 D12 -0.79373 0.00009 -0.01350 -0.03793 -0.05143 -0.84516 D13 -0.06265 0.00006 0.00006 0.01425 0.01432 -0.04833 D14 3.10969 0.00009 0.00035 0.01931 0.01967 3.12936 D15 3.10354 -0.00002 0.00000 0.00101 0.00100 3.10454 D16 -0.00731 0.00001 0.00029 0.00607 0.00635 -0.00096 D17 0.08626 0.00017 -0.00569 -0.04526 -0.05096 0.03530 D18 -3.04375 -0.00013 -0.00591 -0.05290 -0.05883 -3.10258 D19 -3.03254 0.00008 -0.00575 -0.05760 -0.06334 -3.09588 D20 0.12064 -0.00021 -0.00598 -0.06524 -0.07121 0.04942 D21 3.13031 -0.00002 -0.00052 0.00122 0.00070 3.13101 D22 0.02199 -0.00002 -0.00002 -0.00138 -0.00139 0.02059 D23 1.06922 0.00004 0.00236 -0.01729 -0.01493 1.05429 D24 -3.13533 0.00001 0.00226 -0.01718 -0.01492 3.13293 D25 -1.05375 -0.00003 0.00245 -0.01842 -0.01597 -1.06972 D26 -3.13890 0.00013 0.00005 -0.00163 -0.00159 -3.14049 D27 0.01324 -0.00015 -0.00016 -0.00861 -0.00877 0.00448 D28 1.00866 -0.00002 0.00243 -0.01964 -0.01721 0.99145 D29 3.08774 0.00004 0.00238 -0.01767 -0.01529 3.07245 D30 -1.11581 0.00001 0.00257 -0.01865 -0.01608 -1.13189 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.268256 0.001800 NO RMS Displacement 0.080083 0.001200 NO Predicted change in Energy=-5.789724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378048 1.824122 0.158246 2 6 0 -2.240944 0.926125 -0.324695 3 6 0 0.899215 0.847868 -0.012412 4 6 0 -0.017098 1.569760 0.642495 5 1 0 -1.687585 2.875162 0.250362 6 1 0 -3.259822 1.205424 -0.612999 7 1 0 0.704588 0.334283 -0.966053 8 1 0 0.223541 2.055624 1.600361 9 6 0 -1.949569 -0.511858 -0.504012 10 8 0 -1.022957 -1.049760 -1.063873 11 8 0 -2.977797 -1.235330 0.061197 12 6 0 -2.877736 -2.682544 -0.027257 13 1 0 -1.969260 -3.019522 0.482145 14 1 0 -3.784866 -3.014481 0.488781 15 1 0 -2.867526 -2.985641 -1.078831 16 6 0 2.262533 0.686437 0.537307 17 8 0 2.726956 1.101046 1.576090 18 8 0 3.012890 -0.052747 -0.349822 19 6 0 4.390913 -0.314625 0.028380 20 1 0 4.419881 -0.818935 0.999509 21 1 0 4.739604 -0.963437 -0.782323 22 1 0 4.942045 0.629765 0.066330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335748 0.000000 3 C 2.483571 3.156619 0.000000 4 C 1.466759 2.509027 1.337782 0.000000 5 H 1.099538 2.106097 3.297045 2.156008 0.000000 6 H 2.125719 1.095098 4.217361 3.496322 2.450581 7 H 2.796612 3.072096 1.100491 2.152826 3.695703 8 H 2.167574 3.324951 2.125146 1.100672 2.479222 9 C 2.494399 1.478124 3.194698 3.063014 3.479888 10 O 3.143066 2.435979 2.898501 3.284102 4.192130 11 O 3.453819 2.315977 4.401859 4.119731 4.312375 12 C 4.753264 3.676475 5.170048 5.168551 5.690487 13 H 4.890330 4.036450 4.840397 4.989806 5.905960 14 H 5.414251 4.309735 6.091761 5.935906 6.256463 15 H 5.184855 4.032770 5.479177 5.642657 6.124380 16 C 3.832995 4.591493 1.478813 2.447048 4.525073 17 O 4.402747 5.321993 2.434764 2.936175 4.938949 18 O 4.802198 5.344305 2.322192 3.577436 5.570219 19 C 6.154024 6.756156 3.680354 4.833074 6.868198 20 H 6.427243 7.011800 4.024588 5.051743 7.176957 21 H 6.788285 7.246234 4.315342 5.574352 7.557118 22 H 6.432613 7.199727 4.049475 5.080222 7.001976 6 7 8 9 10 6 H 0.000000 7 H 4.074319 0.000000 8 H 4.213742 3.127443 0.000000 9 C 2.162799 2.823824 3.967714 0.000000 10 O 3.208224 2.215751 4.277301 1.208880 0.000000 11 O 2.547814 4.132661 4.842310 1.378451 2.263100 12 C 3.950364 4.776571 5.892139 2.408458 2.679695 13 H 4.551379 4.527112 5.640557 2.694674 2.676868 14 H 4.392856 5.786705 6.558117 3.258385 3.728137 15 H 4.235081 4.877972 6.492081 2.700493 2.674003 16 C 5.664712 2.193467 2.676237 4.501340 4.046307 17 O 6.375305 3.337723 2.679346 5.366392 5.065295 18 O 6.403060 2.420288 4.003612 4.986036 4.218052 19 C 7.826599 3.872851 5.045413 6.365850 5.571662 20 H 8.104076 4.358527 5.121853 6.551699 5.825402 21 H 8.289960 4.242545 5.931840 6.710172 5.770081 22 H 8.250060 4.371404 5.162422 7.008775 6.299160 11 12 13 14 15 11 O 0.000000 12 C 1.453364 0.000000 13 H 2.092292 1.094703 0.000000 14 H 1.999892 1.095154 1.815626 0.000000 15 H 2.091749 1.094431 1.801299 1.816522 0.000000 16 C 5.601869 6.171802 5.625411 7.090147 6.512569 17 O 6.348052 6.949738 6.342731 7.779694 7.419423 18 O 6.120113 6.459053 5.857964 7.462213 6.611552 19 C 7.426080 7.644828 6.926338 8.622328 7.813141 20 H 7.468565 7.601481 6.777269 8.508769 7.881650 21 H 7.768123 7.845338 7.129882 8.859406 7.876906 22 H 8.136493 8.492887 7.826643 9.466677 8.681702 16 17 18 19 20 16 C 0.000000 17 O 1.211057 0.000000 18 O 1.377108 2.263213 0.000000 19 C 2.406477 2.677364 1.452778 0.000000 20 H 2.670941 2.623884 2.094603 1.094650 0.000000 21 H 3.255669 3.724909 1.999488 1.095345 1.816047 22 H 2.721179 2.721782 2.088216 1.094103 1.800614 21 22 21 H 0.000000 22 H 1.816449 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005415 2.114630 -0.224221 2 6 0 -2.098891 1.382435 -0.453181 3 6 0 0.951833 0.587409 -0.294244 4 6 0 0.301669 1.630975 0.232936 5 1 0 -1.050611 3.206136 -0.348935 6 1 0 -3.049062 1.843576 -0.742599 7 1 0 0.545200 -0.041400 -1.100674 8 1 0 0.746782 2.222885 1.047180 9 6 0 -2.170341 -0.088613 -0.327636 10 8 0 -1.457546 -0.941405 -0.803093 11 8 0 -3.274362 -0.404561 0.434888 12 6 0 -3.523536 -1.818458 0.660883 13 1 0 -2.670611 -2.262488 1.184075 14 1 0 -4.424446 -1.803468 1.283378 15 1 0 -3.693269 -2.318514 -0.297717 16 6 0 2.289622 0.204311 0.206199 17 8 0 2.942948 0.689067 1.103326 18 8 0 2.751195 -0.860686 -0.534853 19 6 0 4.062038 -1.376931 -0.180251 20 1 0 4.073434 -1.667760 0.874997 21 1 0 4.164156 -2.240815 -0.845876 22 1 0 4.818676 -0.612010 -0.378883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6301416 0.4299735 0.3686572 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 403.6165697684 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005079 -0.002720 -0.000897 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) = -0.224952155779 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9943 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 0.000916294 0.000649632 0.000986813 2 6 -0.001161857 -0.000648195 -0.000136521 3 6 0.000138776 0.000429190 -0.000058328 4 6 0.000249875 0.000444495 -0.000377411 5 1 0.000057417 0.000785535 -0.000118068 6 1 -0.000661847 0.000213216 -0.000311916 7 1 -0.000154020 -0.000352350 -0.000296227 8 1 0.000150494 -0.000088877 0.000406348 9 6 -0.000253046 -0.000634801 -0.000181315 10 8 0.000267971 -0.000592174 -0.000195187 11 8 0.000019559 -0.000043649 -0.000030336 12 6 0.000036047 -0.000004657 0.000000034 13 1 -0.000029082 -0.000051568 -0.000004568 14 1 0.000006402 0.000001814 -0.000011337 15 1 -0.000004984 -0.000057408 -0.000022438 16 6 0.000228096 -0.000232558 0.000020862 17 8 0.000155562 0.000090568 0.000271445 18 8 -0.000026924 0.000060062 0.000022198 19 6 -0.000046772 0.000008517 -0.000001440 20 1 0.000029056 -0.000071653 0.000019618 21 1 -0.000036059 0.000064386 0.000056587 22 1 0.000119041 0.000030476 -0.000038815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161857 RMS 0.000337182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695319 RMS 0.000440876 Search for a local minimum. Step number 26 out of a maximum of 93 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 19 21 23 22 24 25 26 DE= -1.27D-05 DEPred=-5.79D-05 R= 2.20D-01 Trust test= 2.20D-01 RLast= 2.23D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00118 0.00295 0.00974 0.00993 Eigenvalues --- 0.01901 0.01966 0.02051 0.02068 0.02307 Eigenvalues --- 0.02527 0.02971 0.03568 0.05036 0.05680 Eigenvalues --- 0.10263 0.10339 0.10894 0.10918 0.14963 Eigenvalues --- 0.15770 0.15890 0.15964 0.16000 0.16010 Eigenvalues --- 0.16011 0.16047 0.16105 0.16154 0.20617 Eigenvalues --- 0.21775 0.22084 0.23120 0.24454 0.24897 Eigenvalues --- 0.24995 0.25082 0.25453 0.26824 0.33071 Eigenvalues --- 0.33698 0.33887 0.34111 0.34140 0.34222 Eigenvalues --- 0.34229 0.34292 0.34326 0.34366 0.34767 Eigenvalues --- 0.35843 0.37812 0.38022 0.39808 0.49022 Eigenvalues --- 0.49458 0.58178 0.76479 0.99597 1.01653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-2.22431426D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56641 0.43359 Iteration 1 RMS(Cart)= 0.05696035 RMS(Int)= 0.00079038 Iteration 2 RMS(Cart)= 0.00123792 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52420 0.00270 0.00241 0.00013 0.00254 2.52674 R2 2.77177 0.00069 0.00169 -0.00116 0.00053 2.77230 R3 2.07783 0.00072 0.00027 0.00214 0.00241 2.08023 R4 2.06943 0.00075 -0.00062 0.00277 0.00216 2.07159 R5 2.79325 0.00141 0.00312 -0.00127 0.00185 2.79510 R6 2.52804 0.00027 -0.00016 0.00020 0.00004 2.52808 R7 2.07963 0.00045 0.00025 0.00047 0.00072 2.08034 R8 2.79455 0.00052 0.00076 0.00051 0.00127 2.79582 R9 2.07997 0.00035 0.00015 0.00093 0.00108 2.08104 R10 2.28445 0.00056 0.00003 0.00057 0.00061 2.28506 R11 2.60489 0.00003 -0.00038 0.00067 0.00029 2.60519 R12 2.74646 0.00011 0.00012 0.00008 0.00021 2.74667 R13 2.06869 -0.00001 -0.00025 0.00018 -0.00007 2.06862 R14 2.06954 -0.00001 0.00005 -0.00008 -0.00003 2.06951 R15 2.06817 0.00004 0.00002 0.00003 0.00005 2.06822 R16 2.28857 0.00032 0.00028 0.00005 0.00032 2.28889 R17 2.60236 -0.00007 -0.00065 0.00042 -0.00023 2.60213 R18 2.74535 0.00007 0.00023 -0.00004 0.00019 2.74554 R19 2.06859 0.00005 -0.00021 0.00036 0.00015 2.06874 R20 2.06990 -0.00009 0.00005 -0.00028 -0.00023 2.06967 R21 2.06755 0.00008 0.00000 0.00010 0.00010 2.06766 A1 2.21703 0.00104 -0.00089 0.00528 0.00440 2.22143 A2 2.08410 -0.00032 0.00208 -0.00297 -0.00087 2.08323 A3 1.98157 -0.00071 -0.00105 -0.00239 -0.00343 1.97814 A4 2.12323 -0.00044 0.00139 -0.00336 -0.00196 2.12127 A5 2.17796 0.00088 -0.00177 0.00447 0.00271 2.18068 A6 1.98186 -0.00044 0.00043 -0.00115 -0.00071 1.98115 A7 2.15906 0.00011 -0.00151 0.00138 -0.00012 2.15894 A8 2.10410 -0.00026 0.00011 -0.00111 -0.00099 2.10311 A9 2.01997 0.00015 0.00132 -0.00029 0.00103 2.02100 A10 2.17426 0.00059 -0.00172 0.00353 0.00181 2.17606 A11 1.99722 -0.00013 0.00058 -0.00095 -0.00038 1.99685 A12 2.11120 -0.00046 0.00121 -0.00254 -0.00133 2.10987 A13 2.26550 0.00047 0.00023 0.00250 0.00273 2.26823 A14 1.89000 -0.00006 -0.00014 -0.00090 -0.00104 1.88896 A15 2.12718 -0.00041 -0.00012 -0.00162 -0.00174 2.12544 A16 2.03344 0.00007 0.00010 -0.00003 0.00007 2.03351 A17 1.91276 0.00008 -0.00011 0.00105 0.00094 1.91370 A18 1.78862 -0.00003 -0.00043 -0.00009 -0.00051 1.78811 A19 1.91229 0.00007 0.00034 -0.00027 0.00007 1.91236 A20 1.95502 -0.00004 0.00024 -0.00041 -0.00017 1.95484 A21 1.93277 -0.00004 -0.00048 0.00015 -0.00033 1.93243 A22 1.95685 -0.00004 0.00046 -0.00040 0.00005 1.95690 A23 2.25882 0.00002 -0.00105 0.00099 -0.00006 2.25877 A24 1.89806 0.00004 0.00104 -0.00082 0.00022 1.89828 A25 2.12630 -0.00006 -0.00001 -0.00016 -0.00016 2.12614 A26 2.03297 0.00009 -0.00009 0.00018 0.00009 2.03306 A27 1.91676 0.00005 -0.00023 0.00082 0.00059 1.91735 A28 1.78857 -0.00007 -0.00087 0.00017 -0.00070 1.78787 A29 1.90842 0.00013 0.00100 -0.00054 0.00046 1.90888 A30 1.95552 -0.00004 -0.00023 -0.00010 -0.00033 1.95519 A31 1.93217 0.00001 -0.00001 0.00016 0.00016 1.93233 A32 1.95692 -0.00007 0.00030 -0.00049 -0.00019 1.95673 D1 3.08276 0.00016 0.00093 -0.00110 -0.00018 3.08258 D2 -0.04043 0.00005 -0.00513 0.00186 -0.00326 -0.04369 D3 -0.02292 0.00001 -0.00533 0.00152 -0.00381 -0.02673 D4 3.13708 -0.00010 -0.01139 0.00448 -0.00690 3.13018 D5 0.83945 0.00004 0.02483 -0.00967 0.01516 0.85461 D6 -2.33614 0.00009 0.02703 -0.00843 0.01860 -2.31755 D7 -2.33627 0.00019 0.03082 -0.01217 0.01865 -2.31762 D8 0.77132 0.00025 0.03301 -0.01094 0.02208 0.79340 D9 -0.89671 0.00003 0.02691 0.03487 0.06179 -0.83493 D10 2.27934 0.00012 0.02793 0.03547 0.06340 2.34274 D11 2.26197 -0.00007 0.02129 0.03765 0.05893 2.32090 D12 -0.84516 0.00002 0.02230 0.03825 0.06055 -0.78462 D13 -0.04833 -0.00004 -0.00621 -0.00022 -0.00643 -0.05476 D14 3.12936 -0.00010 -0.00853 -0.00157 -0.01010 3.11926 D15 3.10454 0.00008 -0.00043 0.00096 0.00053 3.10507 D16 -0.00096 0.00001 -0.00275 -0.00039 -0.00314 -0.00409 D17 0.03530 -0.00004 0.02209 0.01680 0.03890 0.07420 D18 -3.10258 0.00001 0.02551 0.01364 0.03915 -3.06343 D19 -3.09588 0.00007 0.02746 0.01788 0.04534 -3.05054 D20 0.04942 0.00012 0.03088 0.01471 0.04559 0.09501 D21 3.13101 -0.00006 -0.00030 -0.00183 -0.00213 3.12888 D22 0.02059 0.00000 0.00060 -0.00138 -0.00078 0.01981 D23 1.05429 0.00003 0.00647 -0.01035 -0.00387 1.05042 D24 3.13293 0.00001 0.00647 -0.01039 -0.00392 3.12900 D25 -1.06972 -0.00002 0.00692 -0.01103 -0.00410 -1.07383 D26 -3.14049 -0.00002 0.00069 0.00107 0.00176 -3.13873 D27 0.00448 0.00003 0.00380 -0.00181 0.00198 0.00646 D28 0.99145 0.00006 0.00746 -0.01156 -0.00410 0.98735 D29 3.07245 0.00000 0.00663 -0.01122 -0.00459 3.06786 D30 -1.13189 -0.00006 0.00697 -0.01194 -0.00497 -1.13686 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.198308 0.001800 NO RMS Displacement 0.056508 0.001200 NO Predicted change in Energy=-2.894279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361325 1.810535 0.149822 2 6 0 -2.234036 0.909239 -0.312627 3 6 0 0.918824 0.836079 -0.013462 4 6 0 0.000476 1.561139 0.635108 5 1 0 -1.662268 2.867151 0.218970 6 1 0 -3.252499 1.193241 -0.602134 7 1 0 0.724199 0.309887 -0.960646 8 1 0 0.239762 2.051700 1.591573 9 6 0 -1.956948 -0.535129 -0.469997 10 8 0 -1.011705 -1.093909 -0.976406 11 8 0 -3.027463 -1.237768 0.040738 12 6 0 -2.949392 -2.686998 -0.038128 13 1 0 -2.074200 -3.039193 0.517109 14 1 0 -3.887289 -2.999956 0.432756 15 1 0 -2.892093 -2.994510 -1.086931 16 6 0 2.282026 0.681809 0.540396 17 8 0 2.733286 1.074607 1.593557 18 8 0 3.050181 -0.019008 -0.362315 19 6 0 4.429617 -0.270347 0.018263 20 1 0 4.460588 -0.798897 0.976444 21 1 0 4.792042 -0.893374 -0.806356 22 1 0 4.967178 0.680439 0.083192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337093 0.000000 3 C 2.485016 3.167866 0.000000 4 C 1.467039 2.513209 1.337804 0.000000 5 H 1.100811 2.107826 3.292615 2.154891 0.000000 6 H 2.126741 1.096239 4.227769 3.499709 2.450513 7 H 2.799017 3.087119 1.100870 2.153100 3.691384 8 H 2.168014 3.324285 2.124853 1.101241 2.483288 9 C 2.498216 1.479101 3.218493 3.073614 3.483822 10 O 3.134712 2.438707 2.894660 3.266614 4.188334 11 O 3.475639 2.316038 4.458358 4.166002 4.329651 12 C 4.773372 3.676955 5.232186 5.215519 5.707131 13 H 4.915583 4.037837 4.925183 5.047897 5.928193 14 H 5.440715 4.309367 6.165468 5.996604 6.278484 15 H 5.192425 4.033837 5.508978 5.664479 6.130001 16 C 3.834134 4.601542 1.479486 2.446970 4.520674 17 O 4.403612 5.323079 2.435504 2.936595 4.942024 18 O 4.803217 5.365357 2.322833 3.576649 5.556526 19 C 6.154867 6.775336 3.681149 4.832405 6.855308 20 H 6.433282 7.028330 4.024569 5.057557 7.176562 21 H 6.788912 7.270416 4.315265 5.573290 7.539958 22 H 6.428958 7.215712 4.052497 5.074285 6.982099 6 7 8 9 10 6 H 0.000000 7 H 4.089373 0.000000 8 H 4.212504 3.127685 0.000000 9 C 2.164065 2.853653 3.970804 0.000000 10 O 3.223708 2.232544 4.249181 1.209202 0.000000 11 O 2.524625 4.180068 4.888808 1.378606 2.262423 12 C 3.932713 4.829868 5.939855 2.408733 2.678232 13 H 4.533718 4.607725 5.694391 2.694154 2.672754 14 H 4.365417 5.844865 6.625303 3.258305 3.726625 15 H 4.231097 4.900261 6.515147 2.702529 2.675885 16 C 5.674320 2.195058 2.674401 4.524459 4.037639 17 O 6.376892 3.338440 2.678129 5.371015 5.033104 18 O 6.422681 2.424121 4.000495 5.034810 4.246344 19 C 7.844864 3.876218 5.042033 6.410673 5.592460 20 H 8.121098 4.352279 5.130269 6.583808 5.817787 21 H 8.313261 4.244879 5.928472 6.766856 5.809700 22 H 8.264123 4.385177 5.148206 7.051747 6.325986 11 12 13 14 15 11 O 0.000000 12 C 1.453473 0.000000 13 H 2.093030 1.094665 0.000000 14 H 1.999572 1.095138 1.815475 0.000000 15 H 2.091915 1.094457 1.801081 1.816561 0.000000 16 C 5.667902 6.249102 5.729145 7.185223 6.552483 17 O 6.398793 7.007489 6.418256 7.860124 7.442287 18 O 6.211729 6.574050 6.012835 7.592541 6.685006 19 C 7.519605 7.764867 7.086254 8.763190 7.889865 20 H 7.559039 7.713759 6.923393 8.650278 7.946078 21 H 7.872791 7.983549 7.314464 9.016866 7.971163 22 H 8.221654 8.603860 7.975270 9.595263 8.754575 16 17 18 19 20 16 C 0.000000 17 O 1.211228 0.000000 18 O 1.376987 2.263150 0.000000 19 C 2.406527 2.677311 1.452879 0.000000 20 H 2.669974 2.621911 2.095174 1.094731 0.000000 21 H 3.255015 3.724380 1.998942 1.095221 1.815810 22 H 2.723798 2.725223 2.088679 1.094157 1.800824 21 22 21 H 0.000000 22 H 1.816275 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 -0.985086 2.104719 -0.240226 2 6 0 -2.088826 1.380870 -0.453808 3 6 0 0.969841 0.571590 -0.295720 4 6 0 0.319847 1.619746 0.222542 5 1 0 -1.017672 3.195052 -0.388203 6 1 0 -3.034235 1.850451 -0.749502 7 1 0 0.561961 -0.065425 -1.095570 8 1 0 0.763332 2.213549 1.037068 9 6 0 -2.180316 -0.088024 -0.306430 10 8 0 -1.450581 -0.957334 -0.723511 11 8 0 -3.330610 -0.380255 0.394982 12 6 0 -3.607686 -1.787687 0.629389 13 1 0 -2.790342 -2.232689 1.205769 14 1 0 -4.541171 -1.752561 1.200963 15 1 0 -3.730330 -2.301756 -0.329009 16 6 0 2.305606 0.189942 0.213159 17 8 0 2.940312 0.656661 1.133156 18 8 0 2.790841 -0.847682 -0.551024 19 6 0 4.101880 -1.359775 -0.190755 20 1 0 4.101933 -1.677584 0.856830 21 1 0 4.221426 -2.205356 -0.876474 22 1 0 4.853831 -0.583088 -0.359597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647394 0.4220287 0.3635667 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 403.0267152446 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000015 0.001776 0.002042 Ang= 0.31 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) = -0.224981545630 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9943 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 0.000130848 0.000014409 0.000185326 2 6 -0.000009798 -0.000253086 0.000068104 3 6 -0.000068227 0.000061443 -0.000016160 4 6 0.000003211 -0.000028757 -0.000196869 5 1 -0.000017012 0.000163383 -0.000018707 6 1 -0.000139567 0.000074677 -0.000095912 7 1 -0.000049892 -0.000036910 -0.000023749 8 1 0.000046293 0.000024414 0.000099867 9 6 0.000095335 0.000188963 -0.000138836 10 8 0.000039939 -0.000107574 0.000018767 11 8 -0.000013931 -0.000136277 0.000040275 12 6 -0.000025400 0.000064362 0.000028698 13 1 -0.000001435 0.000016087 0.000006517 14 1 -0.000005391 -0.000029810 -0.000015008 15 1 -0.000006688 0.000001081 -0.000010191 16 6 0.000042976 -0.000066371 0.000093672 17 8 -0.000007701 0.000025283 -0.000038701 18 8 -0.000000486 0.000026778 0.000066363 19 6 -0.000050540 -0.000001018 -0.000040325 20 1 -0.000019771 -0.000026589 0.000001176 21 1 0.000032936 0.000010690 0.000011896 22 1 0.000024302 0.000014822 -0.000026205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253086 RMS 0.000076189 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 0.000199835 RMS 0.000057499 Search for a local minimum. Step number 27 out of a maximum of 93 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 19 21 23 24 25 26 27 DE= -2.94D-05 DEPred=-2.89D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4142D-01 4.6480D-01 Trust test= 1.02D+00 RLast= 1.55D-01 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00121 0.00301 0.00958 0.00992 Eigenvalues --- 0.01902 0.01964 0.02048 0.02071 0.02294 Eigenvalues --- 0.02519 0.02963 0.03530 0.05041 0.05746 Eigenvalues --- 0.10259 0.10358 0.10899 0.10921 0.14936 Eigenvalues --- 0.15783 0.15831 0.15966 0.16000 0.16006 Eigenvalues --- 0.16011 0.16039 0.16086 0.16175 0.20931 Eigenvalues --- 0.21797 0.22038 0.23914 0.24191 0.24909 Eigenvalues --- 0.24995 0.25090 0.25536 0.27218 0.33451 Eigenvalues --- 0.33726 0.33923 0.34114 0.34149 0.34222 Eigenvalues --- 0.34246 0.34289 0.34326 0.34404 0.34717 Eigenvalues --- 0.35702 0.37834 0.38103 0.40523 0.49025 Eigenvalues --- 0.49512 0.58174 0.76963 0.99656 1.01432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-5.55622616D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00954 -0.00871 -0.00083 Iteration 1 RMS(Cart)= 0.00520380 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52674 0.00020 0.00002 0.00037 0.00039 2.52713 R2 2.77230 -0.00007 0.00000 -0.00018 -0.00018 2.77212 R3 2.08023 0.00016 0.00002 0.00040 0.00042 2.08066 R4 2.07159 0.00017 0.00002 0.00056 0.00058 2.07217 R5 2.79510 0.00003 0.00001 -0.00016 -0.00015 2.79495 R6 2.52808 -0.00008 0.00000 -0.00010 -0.00010 2.52799 R7 2.08034 0.00005 0.00001 0.00022 0.00022 2.08056 R8 2.79582 0.00005 0.00001 0.00012 0.00013 2.79596 R9 2.08104 0.00011 0.00001 0.00029 0.00030 2.08134 R10 2.28506 0.00007 0.00001 0.00009 0.00010 2.28516 R11 2.60519 0.00010 0.00000 0.00031 0.00031 2.60550 R12 2.74667 -0.00005 0.00000 -0.00017 -0.00017 2.74650 R13 2.06862 0.00000 0.00000 0.00003 0.00003 2.06864 R14 2.06951 0.00001 0.00000 0.00000 0.00000 2.06951 R15 2.06822 0.00001 0.00000 0.00003 0.00003 2.06826 R16 2.28889 -0.00003 0.00000 -0.00004 -0.00004 2.28885 R17 2.60213 -0.00003 0.00000 -0.00001 -0.00001 2.60211 R18 2.74554 -0.00003 0.00000 -0.00010 -0.00010 2.74545 R19 2.06874 0.00001 0.00000 0.00007 0.00007 2.06882 R20 2.06967 0.00000 0.00000 -0.00003 -0.00004 2.06963 R21 2.06766 0.00002 0.00000 0.00007 0.00007 2.06772 A1 2.22143 -0.00015 0.00004 0.00009 0.00013 2.22156 A2 2.08323 0.00009 -0.00001 -0.00010 -0.00011 2.08312 A3 1.97814 0.00006 -0.00003 0.00005 0.00002 1.97816 A4 2.12127 0.00001 -0.00002 -0.00052 -0.00055 2.12073 A5 2.18068 -0.00006 0.00003 0.00051 0.00054 2.18121 A6 1.98115 0.00005 -0.00001 0.00003 0.00002 1.98117 A7 2.15894 -0.00003 0.00000 0.00003 0.00003 2.15897 A8 2.10311 -0.00002 -0.00001 -0.00014 -0.00015 2.10296 A9 2.02100 0.00004 0.00001 0.00010 0.00011 2.02111 A10 2.17606 -0.00010 0.00002 0.00010 0.00012 2.17618 A11 1.99685 0.00008 0.00000 0.00019 0.00018 1.99703 A12 2.10987 0.00002 -0.00002 -0.00027 -0.00029 2.10958 A13 2.26823 0.00010 0.00003 0.00077 0.00080 2.26903 A14 1.88896 -0.00001 -0.00001 -0.00019 -0.00020 1.88875 A15 2.12544 -0.00009 -0.00002 -0.00056 -0.00058 2.12486 A16 2.03351 0.00002 0.00000 0.00004 0.00004 2.03355 A17 1.91370 -0.00003 0.00001 -0.00002 -0.00001 1.91368 A18 1.78811 0.00005 0.00000 0.00035 0.00035 1.78845 A19 1.91236 -0.00001 0.00000 -0.00018 -0.00018 1.91218 A20 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A21 1.93243 0.00001 0.00000 0.00009 0.00008 1.93252 A22 1.95690 -0.00002 0.00000 -0.00021 -0.00021 1.95669 A23 2.25877 0.00001 0.00000 0.00015 0.00015 2.25892 A24 1.89828 -0.00004 0.00000 -0.00026 -0.00026 1.89802 A25 2.12614 0.00003 0.00000 0.00011 0.00010 2.12624 A26 2.03306 0.00007 0.00000 0.00029 0.00029 2.03335 A27 1.91735 -0.00003 0.00001 -0.00001 0.00000 1.91735 A28 1.78787 0.00005 -0.00001 0.00031 0.00031 1.78818 A29 1.90888 0.00001 0.00000 -0.00010 -0.00010 1.90879 A30 1.95519 -0.00001 0.00000 -0.00012 -0.00012 1.95507 A31 1.93233 0.00003 0.00000 0.00023 0.00023 1.93256 A32 1.95673 -0.00004 0.00000 -0.00032 -0.00032 1.95641 D1 3.08258 0.00007 0.00000 0.00205 0.00205 3.08463 D2 -0.04369 0.00001 -0.00002 0.00106 0.00104 -0.04265 D3 -0.02673 0.00000 -0.00003 0.00042 0.00040 -0.02633 D4 3.13018 -0.00006 -0.00004 -0.00057 -0.00061 3.12957 D5 0.85461 -0.00009 0.00010 -0.00510 -0.00500 0.84961 D6 -2.31755 -0.00005 0.00013 -0.00469 -0.00456 -2.32211 D7 -2.31762 -0.00002 0.00012 -0.00355 -0.00344 -2.32106 D8 0.79340 0.00002 0.00015 -0.00315 -0.00300 0.79041 D9 -0.83493 0.00005 0.00054 0.00449 0.00503 -0.82990 D10 2.34274 0.00002 0.00055 0.00397 0.00452 2.34726 D11 2.32090 0.00000 0.00052 0.00358 0.00410 2.32500 D12 -0.78462 -0.00004 0.00053 0.00306 0.00359 -0.78103 D13 -0.05476 0.00000 -0.00005 0.00010 0.00005 -0.05471 D14 3.11926 -0.00004 -0.00008 -0.00035 -0.00043 3.11884 D15 3.10507 0.00002 0.00001 0.00048 0.00049 3.10556 D16 -0.00409 -0.00002 -0.00002 0.00004 0.00002 -0.00408 D17 0.07420 -0.00004 0.00033 -0.00283 -0.00250 0.07170 D18 -3.06343 0.00000 0.00032 -0.00249 -0.00217 -3.06560 D19 -3.05054 -0.00001 0.00038 -0.00248 -0.00210 -3.05264 D20 0.09501 0.00003 0.00038 -0.00214 -0.00176 0.09325 D21 3.12888 0.00002 -0.00002 0.00004 0.00002 3.12890 D22 0.01981 -0.00002 -0.00001 -0.00047 -0.00048 0.01934 D23 1.05042 0.00000 -0.00005 -0.00142 -0.00147 1.04896 D24 3.12900 0.00001 -0.00005 -0.00125 -0.00130 3.12770 D25 -1.07383 0.00001 -0.00005 -0.00139 -0.00144 -1.07527 D26 -3.13873 -0.00002 0.00002 -0.00044 -0.00043 -3.13916 D27 0.00646 0.00001 0.00001 -0.00014 -0.00013 0.00634 D28 0.98735 0.00001 -0.00005 -0.00204 -0.00209 0.98526 D29 3.06786 0.00001 -0.00006 -0.00201 -0.00207 3.06579 D30 -1.13686 -0.00001 -0.00006 -0.00225 -0.00231 -1.13918 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017825 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-8.237567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361717 1.811137 0.152358 2 6 0 -2.233656 0.908599 -0.309721 3 6 0 0.918222 0.836507 -0.012046 4 6 0 0.001100 1.563860 0.635587 5 1 0 -1.664011 2.867615 0.221285 6 1 0 -3.252565 1.192089 -0.599329 7 1 0 0.721763 0.306546 -0.956884 8 1 0 0.242471 2.057791 1.589972 9 6 0 -1.955487 -0.535407 -0.467756 10 8 0 -1.008329 -1.094139 -0.970750 11 8 0 -3.027872 -1.238869 0.038352 12 6 0 -2.949308 -2.687915 -0.041745 13 1 0 -2.075251 -3.040448 0.515093 14 1 0 -3.888159 -3.001898 0.426548 15 1 0 -2.889609 -2.994208 -1.090789 16 6 0 2.282443 0.684313 0.540065 17 8 0 2.736270 1.082859 1.589934 18 8 0 3.048050 -0.022153 -0.360392 19 6 0 4.428255 -0.272292 0.017988 20 1 0 4.461427 -0.793522 0.980143 21 1 0 4.787752 -0.902076 -0.802745 22 1 0 4.967171 0.678348 0.073759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337299 0.000000 3 C 2.484965 3.166724 0.000000 4 C 1.466944 2.513386 1.337753 0.000000 5 H 1.101035 2.108129 3.293595 2.154998 0.000000 6 H 2.126866 1.096547 4.226914 3.499938 2.450367 7 H 2.799124 3.084767 1.100987 2.153173 3.693112 8 H 2.168177 3.325761 2.124768 1.101399 2.482699 9 C 2.498674 1.479021 3.216834 3.074495 3.484292 10 O 3.134786 2.439128 2.891039 3.265612 4.188838 11 O 3.477298 2.315934 4.458854 4.169730 4.330911 12 C 4.774891 3.676803 5.232611 5.219317 5.708334 13 H 4.917172 4.037373 4.926412 5.052267 5.929641 14 H 5.442738 4.309461 6.166604 6.001348 6.280139 15 H 5.193381 4.033886 5.507961 5.666794 6.130627 16 C 3.834051 4.600825 1.479558 2.446887 4.521386 17 O 4.403465 5.323459 2.435637 2.936544 4.941763 18 O 4.803114 5.363327 2.322673 3.576495 5.558113 19 C 6.154877 6.773696 3.681124 4.832452 6.856826 20 H 6.432611 7.027453 4.024393 5.056727 7.176405 21 H 6.788940 7.267860 4.315222 5.573300 7.542178 22 H 6.429946 7.214706 4.052946 5.075593 6.984786 6 7 8 9 10 6 H 0.000000 7 H 4.087458 0.000000 8 H 4.213995 3.127788 0.000000 9 C 2.164246 2.848825 3.973656 0.000000 10 O 3.225118 2.226057 4.249290 1.209254 0.000000 11 O 2.523228 4.175951 4.895981 1.378772 2.262253 12 C 3.931576 4.825043 5.947410 2.408829 2.677792 13 H 4.532369 4.603518 5.702565 2.693616 2.670987 14 H 4.364164 5.840468 6.634464 3.258616 3.726313 15 H 4.230644 4.894376 6.520667 2.703046 2.676543 16 C 5.673832 2.195287 2.673992 4.523657 4.034183 17 O 6.377377 3.338739 2.677597 5.372658 5.031743 18 O 6.420998 2.423934 4.000170 5.030938 4.239799 19 C 7.843500 3.876018 5.041945 6.407601 5.586545 20 H 8.120533 4.352851 5.128496 6.583299 5.815031 21 H 8.311053 4.244619 5.928363 6.761504 5.801695 22 H 8.263234 4.384513 5.150199 7.049088 6.319755 11 12 13 14 15 11 O 0.000000 12 C 1.453383 0.000000 13 H 2.092953 1.094679 0.000000 14 H 1.999765 1.095137 1.815478 0.000000 15 H 2.091720 1.094474 1.801159 1.816445 0.000000 16 C 5.670078 6.251531 5.732710 7.188697 6.552963 17 O 6.404931 7.014763 6.427105 7.869038 7.447097 18 O 6.209365 6.570854 6.010391 7.590069 6.679999 19 C 7.518545 7.763198 7.085577 8.762443 7.886022 20 H 7.561408 7.716992 6.927706 8.654419 7.947924 21 H 7.867963 7.976869 7.308225 9.010651 7.962528 22 H 8.221781 8.603238 7.976210 9.596121 8.750590 16 17 18 19 20 16 C 0.000000 17 O 1.211206 0.000000 18 O 1.376979 2.263190 0.000000 19 C 2.406692 2.677735 1.452828 0.000000 20 H 2.669389 2.620843 2.095156 1.094771 0.000000 21 H 3.255202 3.724709 1.999126 1.095202 1.815754 22 H 2.724929 2.727514 2.088592 1.094193 1.801030 21 22 21 H 0.000000 22 H 1.816093 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 -0.984464 2.105770 -0.240048 2 6 0 -2.088074 1.380992 -0.452440 3 6 0 0.969337 0.571276 -0.295170 4 6 0 0.321488 1.621883 0.220677 5 1 0 -1.017856 3.196158 -0.389104 6 1 0 -3.033799 1.850397 -0.748546 7 1 0 0.558731 -0.068868 -1.091280 8 1 0 0.767852 2.218423 1.031837 9 6 0 -2.179244 -0.087791 -0.304556 10 8 0 -1.447728 -0.957593 -0.717619 11 8 0 -3.332175 -0.380055 0.392829 12 6 0 -3.609571 -1.787338 0.627195 13 1 0 -2.793490 -2.231956 1.205684 14 1 0 -4.544484 -1.752485 1.196447 15 1 0 -3.729854 -2.301689 -0.331370 16 6 0 2.306195 0.190759 0.211889 17 8 0 2.944622 0.662095 1.126915 18 8 0 2.787355 -0.852027 -0.547817 19 6 0 4.098932 -1.363962 -0.189491 20 1 0 4.103055 -1.673691 0.860545 21 1 0 4.214026 -2.215080 -0.869063 22 1 0 4.851637 -0.590111 -0.367945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647488 0.4222637 0.3634466 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 403.0402292011 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000583 -0.000055 0.000182 Ang= 0.07 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) = -0.224982481406 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9943 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 0.000000728 -0.000049376 0.000003559 2 6 0.000035866 -0.000038681 0.000016973 3 6 0.000006658 0.000004606 -0.000011358 4 6 -0.000040292 0.000005990 -0.000033933 5 1 -0.000013104 0.000038148 0.000007948 6 1 -0.000028334 0.000011970 -0.000011304 7 1 -0.000003896 -0.000006917 -0.000012804 8 1 0.000021827 0.000011563 0.000033051 9 6 0.000042651 0.000087497 -0.000033394 10 8 -0.000012037 -0.000038608 0.000003816 11 8 -0.000015264 -0.000040567 0.000026542 12 6 -0.000002690 0.000025260 0.000004322 13 1 -0.000003698 0.000004571 0.000001008 14 1 -0.000003351 -0.000001450 -0.000007110 15 1 0.000003117 -0.000007243 -0.000004426 16 6 0.000047599 -0.000045218 0.000017026 17 8 -0.000011073 0.000015268 -0.000020349 18 8 -0.000003770 0.000015494 0.000033998 19 6 -0.000027780 0.000011950 0.000005618 20 1 -0.000007170 -0.000008357 -0.000006938 21 1 0.000008150 0.000002701 -0.000002727 22 1 0.000005862 0.000001399 -0.000009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087497 RMS 0.000023675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060364 RMS 0.000015569 Search for a local minimum. Step number 28 out of a maximum of 93 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 19 21 23 24 25 26 27 28 DE= -9.36D-07 DEPred=-8.24D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.38D-02 DXMaxT set to 1.41D-01 ITU= 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00121 0.00311 0.00863 0.00992 Eigenvalues --- 0.01903 0.01961 0.02037 0.02073 0.02264 Eigenvalues --- 0.02476 0.02937 0.03611 0.05064 0.05663 Eigenvalues --- 0.10239 0.10374 0.10896 0.10921 0.14695 Eigenvalues --- 0.15568 0.15785 0.15968 0.15992 0.16001 Eigenvalues --- 0.16012 0.16068 0.16079 0.16202 0.20974 Eigenvalues --- 0.21778 0.21869 0.23271 0.24080 0.24860 Eigenvalues --- 0.24996 0.25096 0.25560 0.27251 0.33316 Eigenvalues --- 0.33710 0.33963 0.34116 0.34171 0.34224 Eigenvalues --- 0.34273 0.34309 0.34326 0.34466 0.34924 Eigenvalues --- 0.35855 0.37815 0.38028 0.40875 0.48876 Eigenvalues --- 0.49471 0.58792 0.77087 0.99629 1.01477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-4.47701093D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15482 -0.13325 -0.00691 -0.01466 Iteration 1 RMS(Cart)= 0.00119538 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52713 -0.00001 0.00003 -0.00005 -0.00002 2.52711 R2 2.77212 -0.00001 -0.00007 0.00001 -0.00007 2.77206 R3 2.08066 0.00004 0.00011 0.00009 0.00020 2.08085 R4 2.07217 0.00003 0.00016 0.00004 0.00020 2.07237 R5 2.79495 -0.00003 -0.00009 -0.00006 -0.00015 2.79480 R6 2.52799 0.00002 -0.00001 0.00004 0.00004 2.52802 R7 2.08056 0.00002 0.00004 0.00003 0.00007 2.08064 R8 2.79596 0.00002 0.00002 0.00004 0.00007 2.79603 R9 2.08134 0.00004 0.00006 0.00010 0.00017 2.08151 R10 2.28516 0.00001 0.00003 -0.00001 0.00002 2.28518 R11 2.60550 0.00003 0.00007 0.00006 0.00013 2.60563 R12 2.74650 -0.00002 -0.00003 -0.00005 -0.00008 2.74642 R13 2.06864 0.00000 0.00001 -0.00002 -0.00001 2.06864 R14 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.06826 0.00001 0.00001 0.00002 0.00003 2.06828 R16 2.28885 -0.00002 -0.00001 -0.00001 -0.00002 2.28883 R17 2.60211 -0.00004 0.00001 -0.00009 -0.00008 2.60204 R18 2.74545 -0.00002 -0.00002 -0.00006 -0.00008 2.74536 R19 2.06882 0.00000 0.00002 -0.00002 0.00000 2.06882 R20 2.06963 0.00000 -0.00001 0.00002 0.00000 2.06964 R21 2.06772 0.00000 0.00001 0.00001 0.00002 2.06775 A1 2.22156 0.00001 0.00015 -0.00003 0.00011 2.22167 A2 2.08312 -0.00001 -0.00011 0.00004 -0.00006 2.08305 A3 1.97816 -0.00001 -0.00003 -0.00001 -0.00004 1.97812 A4 2.12073 -0.00002 -0.00017 0.00000 -0.00017 2.12056 A5 2.18121 0.00003 0.00020 0.00003 0.00023 2.18144 A6 1.98117 -0.00001 -0.00003 -0.00003 -0.00006 1.98111 A7 2.15897 0.00001 0.00005 0.00001 0.00006 2.15903 A8 2.10296 -0.00002 -0.00005 -0.00006 -0.00011 2.10285 A9 2.02111 0.00001 -0.00001 0.00006 0.00005 2.02117 A10 2.17618 0.00001 0.00012 -0.00002 0.00009 2.17628 A11 1.99703 0.00001 0.00000 0.00009 0.00009 1.99711 A12 2.10958 -0.00002 -0.00011 -0.00006 -0.00018 2.10940 A13 2.26903 0.00006 0.00017 0.00015 0.00033 2.26936 A14 1.88875 -0.00003 -0.00005 -0.00008 -0.00013 1.88862 A15 2.12486 -0.00003 -0.00012 -0.00007 -0.00020 2.12467 A16 2.03355 0.00000 0.00001 0.00002 0.00003 2.03358 A17 1.91368 -0.00001 0.00002 -0.00010 -0.00008 1.91361 A18 1.78845 0.00000 0.00006 0.00001 0.00007 1.78853 A19 1.91218 0.00001 -0.00004 0.00011 0.00007 1.91225 A20 1.95483 0.00000 -0.00001 0.00003 0.00001 1.95484 A21 1.93252 0.00000 0.00002 -0.00002 0.00000 1.93252 A22 1.95669 -0.00001 -0.00005 -0.00003 -0.00007 1.95662 A23 2.25892 -0.00001 0.00006 -0.00008 -0.00002 2.25890 A24 1.89802 -0.00001 -0.00007 0.00000 -0.00007 1.89795 A25 2.12624 0.00002 0.00001 0.00007 0.00008 2.12632 A26 2.03335 0.00001 0.00005 0.00003 0.00008 2.03342 A27 1.91735 -0.00001 0.00002 -0.00010 -0.00008 1.91727 A28 1.78818 0.00001 0.00006 0.00002 0.00008 1.78826 A29 1.90879 0.00001 -0.00004 0.00008 0.00004 1.90883 A30 1.95507 0.00000 -0.00002 -0.00003 -0.00005 1.95502 A31 1.93256 0.00001 0.00004 0.00009 0.00013 1.93270 A32 1.95641 -0.00001 -0.00006 -0.00007 -0.00014 1.95627 D1 3.08463 0.00001 0.00028 0.00021 0.00049 3.08512 D2 -0.04265 0.00001 0.00026 0.00026 0.00052 -0.04213 D3 -0.02633 0.00000 0.00016 0.00000 0.00016 -0.02618 D4 3.12957 0.00001 0.00014 0.00004 0.00018 3.12975 D5 0.84961 0.00000 -0.00129 0.00033 -0.00096 0.84865 D6 -2.32211 0.00000 -0.00122 0.00032 -0.00090 -2.32301 D7 -2.32106 0.00000 -0.00117 0.00053 -0.00064 -2.32170 D8 0.79041 0.00000 -0.00110 0.00052 -0.00058 0.78982 D9 -0.82990 0.00000 0.00120 -0.00124 -0.00004 -0.82993 D10 2.34726 0.00000 0.00112 -0.00116 -0.00004 2.34722 D11 2.32500 0.00000 0.00119 -0.00120 -0.00001 2.32499 D12 -0.78103 0.00000 0.00111 -0.00112 -0.00001 -0.78104 D13 -0.05471 0.00000 0.00008 -0.00017 -0.00010 -0.05481 D14 3.11884 0.00000 0.00000 -0.00016 -0.00016 3.11868 D15 3.10556 0.00000 0.00010 -0.00023 -0.00013 3.10542 D16 -0.00408 0.00000 0.00003 -0.00022 -0.00019 -0.00427 D17 0.07170 -0.00001 -0.00030 -0.00159 -0.00189 0.06981 D18 -3.06560 0.00001 -0.00035 -0.00117 -0.00152 -3.06712 D19 -3.05264 -0.00001 -0.00027 -0.00165 -0.00192 -3.05456 D20 0.09325 0.00001 -0.00033 -0.00122 -0.00156 0.09169 D21 3.12890 0.00000 -0.00003 0.00006 0.00002 3.12892 D22 0.01934 0.00000 -0.00011 0.00012 0.00001 0.01935 D23 1.04896 0.00001 -0.00053 0.00170 0.00118 1.05013 D24 3.12770 0.00001 -0.00051 0.00170 0.00119 3.12889 D25 -1.07527 0.00001 -0.00055 0.00172 0.00118 -1.07409 D26 -3.13916 -0.00001 -0.00005 -0.00012 -0.00018 -3.13934 D27 0.00634 0.00001 -0.00011 0.00026 0.00016 0.00650 D28 0.98526 0.00001 -0.00066 0.00131 0.00064 0.98590 D29 3.06579 0.00001 -0.00064 0.00124 0.00060 3.06639 D30 -1.13918 0.00000 -0.00070 0.00120 0.00050 -1.13868 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005825 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-9.260289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361804 1.810935 0.153090 2 6 0 -2.233523 0.908342 -0.309266 3 6 0 0.918300 0.836679 -0.011936 4 6 0 0.001240 1.564068 0.635782 5 1 0 -1.664475 2.867387 0.222423 6 1 0 -3.252547 1.191894 -0.598810 7 1 0 0.721644 0.306224 -0.956500 8 1 0 0.243036 2.058315 1.589998 9 6 0 -1.955369 -0.535533 -0.467773 10 8 0 -1.008374 -1.094452 -0.970894 11 8 0 -3.027873 -1.239044 0.038194 12 6 0 -2.949504 -2.688041 -0.042253 13 1 0 -2.076147 -3.040836 0.515508 14 1 0 -3.888948 -3.002056 0.424828 15 1 0 -2.888646 -2.994101 -1.091314 16 6 0 2.282798 0.685219 0.539788 17 8 0 2.737313 1.085941 1.588515 18 8 0 3.047701 -0.023099 -0.359750 19 6 0 4.428093 -0.272730 0.018117 20 1 0 4.461764 -0.792675 0.980951 21 1 0 4.787157 -0.903656 -0.801932 22 1 0 4.967124 0.677958 0.072161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 C 2.485011 3.166626 0.000000 4 C 1.466909 2.513415 1.337772 0.000000 5 H 1.101139 2.108167 3.293846 2.155020 0.000000 6 H 2.126847 1.096653 4.226885 3.499980 2.450240 7 H 2.799304 3.084553 1.101025 2.153257 3.693640 8 H 2.168274 3.326107 2.124752 1.101487 2.482631 9 C 2.498741 1.478942 3.216943 3.074814 3.484373 10 O 3.135208 2.439246 2.891529 3.266261 4.189349 11 O 3.477264 2.315813 4.459083 4.170141 4.330771 12 C 4.774907 3.676669 5.233017 5.219871 5.708251 13 H 4.917451 4.037453 4.927477 5.053231 5.929796 14 H 5.442902 4.309355 6.167356 6.002296 6.280097 15 H 5.193088 4.033590 5.507519 5.666675 6.130379 16 C 3.834044 4.600851 1.479593 2.446855 4.521454 17 O 4.403274 5.323751 2.435649 2.936393 4.941204 18 O 4.803167 5.362970 2.322615 3.576466 5.558636 19 C 6.154899 6.773421 3.681079 4.832429 6.857220 20 H 6.432580 7.027444 4.024520 5.056644 7.176505 21 H 6.789020 7.267461 4.315196 5.573301 7.542786 22 H 6.430048 7.214422 4.052807 5.075714 6.985291 6 7 8 9 10 6 H 0.000000 7 H 4.087365 0.000000 8 H 4.214341 3.127866 0.000000 9 C 2.164220 2.848475 3.974350 0.000000 10 O 3.225234 2.225997 4.250193 1.209264 0.000000 11 O 2.523037 4.175662 4.896889 1.378839 2.262199 12 C 3.931346 4.824811 5.948483 2.408871 2.677664 13 H 4.532287 4.604048 5.703901 2.694062 2.671692 14 H 4.363721 5.840406 6.636134 3.258711 3.726218 15 H 4.230549 4.893313 6.521026 2.702659 2.675554 16 C 5.673903 2.195385 2.673755 4.524099 4.034997 17 O 6.377621 3.338860 2.677113 5.373897 5.033375 18 O 6.420785 2.423861 3.999993 5.030404 4.239462 19 C 7.843338 3.875930 5.041754 6.407319 5.586461 20 H 8.120637 4.353136 5.128035 6.583655 5.815770 21 H 8.310802 4.244537 5.928207 6.760831 5.801132 22 H 8.263010 4.384111 5.150362 7.048759 6.319493 11 12 13 14 15 11 O 0.000000 12 C 1.453342 0.000000 13 H 2.092861 1.094676 0.000000 14 H 1.999786 1.095137 1.815482 0.000000 15 H 2.091745 1.094489 1.801171 1.816413 0.000000 16 C 5.670769 6.252570 5.734499 7.190248 6.552993 17 O 6.406748 7.017281 6.430477 7.872307 7.448466 18 O 6.208823 6.570326 6.010543 7.589917 6.678492 19 C 7.518351 7.763138 7.086250 8.762865 7.884882 20 H 7.561924 7.717917 6.929296 8.655924 7.947898 21 H 7.867210 7.976030 7.308086 9.010162 7.960631 22 H 8.221681 8.603258 7.977071 9.596713 8.749333 16 17 18 19 20 16 C 0.000000 17 O 1.211194 0.000000 18 O 1.376938 2.263194 0.000000 19 C 2.406678 2.677849 1.452784 0.000000 20 H 2.669585 2.621462 2.095066 1.094772 0.000000 21 H 3.255234 3.724862 1.999153 1.095205 1.815728 22 H 2.724763 2.727240 2.088592 1.094205 1.801125 21 22 21 H 0.000000 22 H 1.816021 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 -0.984257 2.105738 -0.239891 2 6 0 -2.087817 1.380918 -0.452334 3 6 0 0.969468 0.571078 -0.295204 4 6 0 0.321871 1.621996 0.220377 5 1 0 -1.017790 3.196237 -0.388873 6 1 0 -3.033549 1.850493 -0.748544 7 1 0 0.558479 -0.069609 -1.090732 8 1 0 0.768798 2.218871 1.031098 9 6 0 -2.179272 -0.087769 -0.304474 10 8 0 -1.448115 -0.957988 -0.717331 11 8 0 -3.332401 -0.379659 0.392870 12 6 0 -3.610252 -1.786794 0.627335 13 1 0 -2.794898 -2.231256 1.206962 14 1 0 -4.545866 -1.751723 1.195421 15 1 0 -3.729440 -2.301506 -0.331190 16 6 0 2.306659 0.191040 0.211437 17 8 0 2.946228 0.664212 1.124701 18 8 0 2.786618 -0.853459 -0.546600 19 6 0 4.098354 -1.365175 -0.188719 20 1 0 4.103270 -1.673348 0.861772 21 1 0 4.212687 -2.217361 -0.867085 22 1 0 4.851144 -0.591838 -0.369111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647706 0.4222531 0.3633783 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 403.0340982618 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 -0.000025 0.000064 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224982603627 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 0.9943 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 0.000006828 0.000001587 -0.000012314 2 6 -0.000013640 0.000008947 -0.000002713 3 6 -0.000005868 -0.000000305 -0.000002223 4 6 -0.000010705 -0.000004836 0.000004137 5 1 -0.000001753 -0.000006971 0.000007583 6 1 0.000006204 -0.000004585 0.000006239 7 1 0.000000854 0.000004765 0.000006362 8 1 0.000006181 0.000002550 -0.000002566 9 6 0.000038260 0.000004930 -0.000025058 10 8 -0.000017025 0.000000439 0.000008960 11 8 -0.000012853 -0.000010533 0.000023530 12 6 0.000001384 0.000008143 -0.000005705 13 1 -0.000003624 0.000001897 0.000001064 14 1 -0.000002581 0.000003722 -0.000003807 15 1 0.000005874 -0.000006985 -0.000000979 16 6 0.000018176 -0.000013829 -0.000014181 17 8 -0.000005801 0.000007112 0.000001380 18 8 -0.000010757 -0.000000854 0.000008680 19 6 -0.000002588 0.000009039 0.000012340 20 1 -0.000000051 -0.000002014 -0.000005684 21 1 0.000001040 -0.000000310 -0.000005279 22 1 0.000002445 -0.000001909 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038260 RMS 0.000009424 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 0.000017263 RMS 0.000005636 Search for a local minimum. Step number 29 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 DE= -1.22D-07 DEPred=-9.26D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.58D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00120 0.00303 0.00536 0.00992 Eigenvalues --- 0.01899 0.01965 0.02063 0.02078 0.02289 Eigenvalues --- 0.02554 0.02947 0.03741 0.05062 0.05715 Eigenvalues --- 0.10207 0.10377 0.10913 0.10919 0.15024 Eigenvalues --- 0.15322 0.15827 0.15976 0.15989 0.16006 Eigenvalues --- 0.16028 0.16065 0.16105 0.16402 0.20962 Eigenvalues --- 0.21830 0.21949 0.22767 0.24750 0.24835 Eigenvalues --- 0.25009 0.25088 0.25680 0.28180 0.33668 Eigenvalues --- 0.33825 0.34024 0.34116 0.34211 0.34269 Eigenvalues --- 0.34302 0.34325 0.34485 0.34740 0.34957 Eigenvalues --- 0.36187 0.37780 0.38318 0.40792 0.48492 Eigenvalues --- 0.49334 0.58917 0.77055 0.99762 1.02132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.49193029D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53215 -0.53256 -0.00590 0.00289 0.00343 Iteration 1 RMS(Cart)= 0.00110456 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00001 -0.00001 0.00001 0.00001 2.52712 R2 2.77206 -0.00001 -0.00003 -0.00002 -0.00005 2.77201 R3 2.08085 -0.00001 0.00009 0.00001 0.00010 2.08095 R4 2.07237 -0.00001 0.00009 0.00001 0.00010 2.07247 R5 2.79480 0.00000 -0.00007 0.00002 -0.00005 2.79474 R6 2.52802 0.00000 0.00002 -0.00002 0.00000 2.52802 R7 2.08064 -0.00001 0.00004 -0.00003 0.00000 2.08064 R8 2.79603 0.00000 0.00003 0.00001 0.00004 2.79607 R9 2.08151 0.00000 0.00008 0.00000 0.00009 2.08160 R10 2.28518 -0.00002 0.00001 -0.00002 -0.00001 2.28517 R11 2.60563 0.00002 0.00006 0.00005 0.00012 2.60574 R12 2.74642 -0.00001 -0.00004 -0.00001 -0.00006 2.74636 R13 2.06864 0.00000 -0.00001 -0.00001 -0.00002 2.06862 R14 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.06828 0.00000 0.00001 0.00002 0.00003 2.06831 R16 2.28883 0.00000 -0.00001 0.00001 0.00000 2.28882 R17 2.60204 -0.00001 -0.00004 -0.00002 -0.00007 2.60197 R18 2.74536 0.00000 -0.00004 0.00002 -0.00003 2.74534 R19 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06881 R20 2.06964 0.00000 0.00000 0.00001 0.00002 2.06966 R21 2.06775 0.00000 0.00001 0.00001 0.00002 2.06776 A1 2.22167 0.00000 0.00003 -0.00001 0.00001 2.22168 A2 2.08305 0.00000 -0.00001 0.00003 0.00002 2.08307 A3 1.97812 0.00000 -0.00001 -0.00002 -0.00003 1.97809 A4 2.12056 0.00000 -0.00007 0.00002 -0.00005 2.12051 A5 2.18144 0.00000 0.00009 -0.00003 0.00006 2.18151 A6 1.98111 0.00000 -0.00002 0.00000 -0.00002 1.98109 A7 2.15903 0.00000 0.00002 0.00000 0.00002 2.15905 A8 2.10285 0.00000 -0.00005 -0.00003 -0.00008 2.10277 A9 2.02117 0.00000 0.00003 0.00003 0.00006 2.02122 A10 2.17628 0.00000 0.00003 -0.00002 0.00001 2.17629 A11 1.99711 0.00001 0.00005 0.00005 0.00010 1.99721 A12 2.10940 0.00000 -0.00008 -0.00003 -0.00011 2.10929 A13 2.26936 0.00002 0.00016 0.00008 0.00024 2.26960 A14 1.88862 -0.00001 -0.00006 -0.00006 -0.00012 1.88850 A15 2.12467 0.00000 -0.00009 -0.00002 -0.00012 2.12455 A16 2.03358 0.00000 0.00002 -0.00001 0.00001 2.03359 A17 1.91361 0.00000 -0.00005 -0.00005 -0.00010 1.91351 A18 1.78853 -0.00001 0.00004 -0.00004 0.00000 1.78853 A19 1.91225 0.00001 0.00004 0.00013 0.00017 1.91242 A20 1.95484 0.00000 0.00001 0.00000 0.00001 1.95485 A21 1.93252 0.00000 0.00000 -0.00002 -0.00002 1.93250 A22 1.95662 0.00000 -0.00004 -0.00001 -0.00005 1.95657 A23 2.25890 -0.00001 -0.00002 -0.00005 -0.00007 2.25883 A24 1.89795 0.00001 -0.00003 0.00002 -0.00001 1.89794 A25 2.12632 0.00001 0.00004 0.00004 0.00008 2.12640 A26 2.03342 0.00000 0.00004 0.00001 0.00005 2.03348 A27 1.91727 0.00000 -0.00005 -0.00002 -0.00006 1.91721 A28 1.78826 0.00000 0.00004 -0.00003 0.00001 1.78827 A29 1.90883 0.00001 0.00003 0.00008 0.00011 1.90894 A30 1.95502 0.00000 -0.00002 -0.00003 -0.00005 1.95497 A31 1.93270 0.00000 0.00007 0.00002 0.00009 1.93279 A32 1.95627 0.00000 -0.00007 -0.00004 -0.00011 1.95616 D1 3.08512 0.00000 0.00027 -0.00021 0.00006 3.08518 D2 -0.04213 0.00000 0.00026 -0.00010 0.00016 -0.04197 D3 -0.02618 0.00000 0.00006 0.00002 0.00008 -0.02609 D4 3.12975 0.00000 0.00005 0.00013 0.00018 3.12994 D5 0.84865 0.00000 -0.00041 0.00012 -0.00028 0.84837 D6 -2.32301 0.00000 -0.00038 0.00009 -0.00029 -2.32330 D7 -2.32170 0.00000 -0.00021 -0.00010 -0.00031 -2.32201 D8 0.78982 -0.00001 -0.00019 -0.00012 -0.00031 0.78951 D9 -0.82993 0.00000 -0.00020 0.00036 0.00016 -0.82977 D10 2.34722 0.00000 -0.00020 0.00041 0.00021 2.34743 D11 2.32499 0.00000 -0.00021 0.00047 0.00026 2.32525 D12 -0.78104 0.00000 -0.00021 0.00051 0.00030 -0.78074 D13 -0.05481 0.00000 -0.00006 -0.00018 -0.00023 -0.05504 D14 3.11868 0.00000 -0.00009 -0.00015 -0.00023 3.11844 D15 3.10542 0.00000 -0.00008 -0.00007 -0.00014 3.10528 D16 -0.00427 0.00000 -0.00011 -0.00004 -0.00014 -0.00441 D17 0.06981 0.00000 -0.00108 -0.00021 -0.00128 0.06852 D18 -3.06712 0.00000 -0.00085 -0.00018 -0.00103 -3.06816 D19 -3.05456 0.00000 -0.00109 -0.00010 -0.00120 -3.05576 D20 0.09169 0.00000 -0.00087 -0.00008 -0.00095 0.09074 D21 3.12892 0.00000 0.00002 0.00013 0.00016 3.12907 D22 0.01935 0.00000 0.00002 0.00017 0.00019 0.01953 D23 1.05013 0.00001 0.00070 0.00158 0.00228 1.05241 D24 3.12889 0.00001 0.00071 0.00153 0.00224 3.13114 D25 -1.07409 0.00001 0.00071 0.00156 0.00226 -1.07183 D26 -3.13934 0.00000 -0.00010 0.00010 0.00000 -3.13934 D27 0.00650 0.00000 0.00010 0.00012 0.00022 0.00672 D28 0.98590 0.00001 0.00043 0.00103 0.00146 0.98736 D29 3.06639 0.00000 0.00040 0.00098 0.00138 3.06777 D30 -1.13868 0.00000 0.00035 0.00096 0.00132 -1.13737 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004840 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-5.033219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361852 1.810887 0.153437 2 6 0 -2.233474 0.908225 -0.308977 3 6 0 0.918306 0.836879 -0.012015 4 6 0 0.001295 1.564197 0.635849 5 1 0 -1.664721 2.867314 0.223083 6 1 0 -3.252622 1.191717 -0.598345 7 1 0 0.721481 0.306171 -0.956403 8 1 0 0.243347 2.058499 1.590025 9 6 0 -1.955223 -0.535581 -0.467698 10 8 0 -1.008271 -1.094613 -0.970763 11 8 0 -3.027882 -1.239126 0.038059 12 6 0 -2.949504 -2.688094 -0.042368 13 1 0 -2.077565 -3.040964 0.517543 14 1 0 -3.890130 -3.002044 0.422372 15 1 0 -2.886085 -2.994216 -1.091276 16 6 0 2.282977 0.685815 0.539451 17 8 0 2.737879 1.087876 1.587495 18 8 0 3.047443 -0.023623 -0.359519 19 6 0 4.427917 -0.273096 0.018099 20 1 0 4.461740 -0.793299 0.980781 21 1 0 4.786987 -0.903801 -0.802130 22 1 0 4.966918 0.677615 0.072226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337292 0.000000 3 C 2.484992 3.166542 0.000000 4 C 1.466884 2.513402 1.337770 0.000000 5 H 1.101190 2.108221 3.293929 2.155018 0.000000 6 H 2.126866 1.096706 4.226858 3.499993 2.450265 7 H 2.799320 3.084378 1.101026 2.153268 3.693860 8 H 2.168354 3.326256 2.124725 1.101533 2.482627 9 C 2.498761 1.478915 3.216902 3.074873 3.484431 10 O 3.135406 2.439353 2.891635 3.266450 4.189637 11 O 3.477290 2.315736 4.459227 4.170358 4.330738 12 C 4.774914 3.676586 5.233193 5.220074 5.708212 13 H 4.917852 4.037763 4.928827 5.054024 5.929999 14 H 5.443236 4.309244 6.168231 6.003275 6.280248 15 H 5.192457 4.033229 5.505949 5.665602 6.129992 16 C 3.834002 4.600828 1.479616 2.446818 4.521432 17 O 4.403074 5.323836 2.435627 2.936222 4.940740 18 O 4.803168 5.362739 2.322595 3.576443 5.558905 19 C 6.154894 6.773228 3.681076 4.832416 6.857436 20 H 6.432768 7.027414 4.024804 5.056909 7.176888 21 H 6.789025 7.267290 4.315199 5.573298 7.543004 22 H 6.429948 7.214162 4.052619 5.075540 6.985426 6 7 8 9 10 6 H 0.000000 7 H 4.087284 0.000000 8 H 4.214507 3.127868 0.000000 9 C 2.164225 2.848179 3.974567 0.000000 10 O 3.225386 2.225858 4.250446 1.209260 0.000000 11 O 2.522799 4.175479 4.897333 1.378900 2.262175 12 C 3.931148 4.824646 5.948878 2.408903 2.677590 13 H 4.532279 4.605484 5.704504 2.694923 2.673336 14 H 4.363016 5.840571 6.637631 3.258762 3.726155 15 H 4.230765 4.891347 6.520172 2.701896 2.673799 16 C 5.673920 2.195445 2.673585 4.524212 4.035218 17 O 6.377678 3.338913 2.676715 5.374443 5.034042 18 O 6.420662 2.423867 3.999863 5.029957 4.239039 19 C 7.843237 3.875935 5.041618 6.406979 5.586132 20 H 8.120672 4.353281 5.128232 6.583459 5.815525 21 H 8.310719 4.244546 5.928094 6.760535 5.800850 22 H 8.262857 4.384037 5.150017 7.048362 6.319137 11 12 13 14 15 11 O 0.000000 12 C 1.453313 0.000000 13 H 2.092756 1.094667 0.000000 14 H 1.999762 1.095137 1.815480 0.000000 15 H 2.091853 1.094505 1.801163 1.816398 0.000000 16 C 5.671157 6.253050 5.736173 7.191750 6.551420 17 O 6.407784 7.018599 6.432777 7.874990 7.447702 18 O 6.208469 6.569883 6.011596 7.590274 6.675825 19 C 7.518148 7.762874 7.087441 8.763590 7.882248 20 H 7.561873 7.717747 6.930302 8.657027 7.945312 21 H 7.867055 7.975854 7.309656 9.010793 7.957982 22 H 8.221429 8.602957 7.978149 9.597385 8.746756 16 17 18 19 20 16 C 0.000000 17 O 1.211192 0.000000 18 O 1.376901 2.263211 0.000000 19 C 2.406676 2.677962 1.452770 0.000000 20 H 2.670124 2.622712 2.095004 1.094766 0.000000 21 H 3.255271 3.725041 1.999158 1.095215 1.815701 22 H 2.724317 2.726347 2.088666 1.094214 1.801185 21 22 21 H 0.000000 22 H 1.815972 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 -0.984146 2.105746 -0.239801 2 6 0 -2.087690 1.380894 -0.452238 3 6 0 0.969515 0.571043 -0.295289 4 6 0 0.322033 1.622038 0.220274 5 1 0 -1.017743 3.196317 -0.388616 6 1 0 -3.033483 1.850521 -0.748364 7 1 0 0.558298 -0.069880 -1.090511 8 1 0 0.769233 2.218965 1.030869 9 6 0 -2.179191 -0.087767 -0.304408 10 8 0 -1.448155 -0.958192 -0.717030 11 8 0 -3.332556 -0.379493 0.392737 12 6 0 -3.610523 -1.786542 0.627398 13 1 0 -2.796406 -2.230276 1.209300 14 1 0 -4.547520 -1.751415 1.193197 15 1 0 -3.727240 -2.302056 -0.331019 16 6 0 2.306886 0.191237 0.211117 17 8 0 2.947082 0.665510 1.123367 18 8 0 2.786153 -0.854245 -0.545935 19 6 0 4.097920 -1.365948 -0.188207 20 1 0 4.102833 -1.674290 0.862228 21 1 0 4.212249 -2.218067 -0.866674 22 1 0 4.850771 -0.592657 -0.368595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647692 0.4222667 0.3633493 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 403.0328338678 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000007 0.000031 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) = -0.224982683620 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9943 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 -0.000008072 0.000019603 -0.000006773 2 6 -0.000026578 0.000030075 -0.000010383 3 6 0.000000373 -0.000015160 0.000004433 4 6 0.000004604 0.000000973 0.000023739 5 1 0.000002491 -0.000030544 0.000001482 6 1 0.000027131 -0.000011602 0.000011931 7 1 0.000006561 0.000009867 0.000005844 8 1 -0.000005169 0.000001208 -0.000021683 9 6 0.000007184 -0.000033070 -0.000012633 10 8 -0.000012684 0.000019715 0.000008444 11 8 0.000004168 0.000010922 0.000016608 12 6 -0.000001029 -0.000004444 -0.000012911 13 1 -0.000002966 0.000003315 0.000002371 14 1 -0.000002570 0.000003059 -0.000001457 15 1 0.000007017 -0.000003632 0.000001963 16 6 -0.000000692 0.000010352 -0.000022986 17 8 0.000000914 -0.000002383 0.000008695 18 8 -0.000004712 -0.000013821 -0.000002004 19 6 0.000011085 0.000005921 0.000006655 20 1 -0.000000396 0.000003493 -0.000003970 21 1 -0.000003917 -0.000000879 -0.000004597 22 1 -0.000002741 -0.000002968 0.000007232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033070 RMS 0.000012050 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 0.000031359 RMS 0.000007768 Search for a local minimum. Step number 30 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 DE= -8.00D-08 DEPred=-5.03D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.23D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00121 0.00144 0.00428 0.00992 Eigenvalues --- 0.01896 0.01960 0.02060 0.02083 0.02252 Eigenvalues --- 0.02572 0.03054 0.03628 0.05111 0.05902 Eigenvalues --- 0.10274 0.10448 0.10914 0.10954 0.14932 Eigenvalues --- 0.15508 0.15901 0.15980 0.15993 0.16012 Eigenvalues --- 0.16041 0.16084 0.16174 0.16664 0.20974 Eigenvalues --- 0.21832 0.22232 0.23563 0.24656 0.25002 Eigenvalues --- 0.25040 0.25251 0.25822 0.30114 0.33667 Eigenvalues --- 0.33987 0.34113 0.34130 0.34220 0.34271 Eigenvalues --- 0.34324 0.34346 0.34507 0.34888 0.35343 Eigenvalues --- 0.37493 0.37927 0.40428 0.43075 0.49250 Eigenvalues --- 0.51355 0.59654 0.77289 0.99964 1.02106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.06099801D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05547 -0.81250 -0.28244 0.03834 0.00113 Iteration 1 RMS(Cart)= 0.00255593 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52712 -0.00001 -0.00002 -0.00002 -0.00003 2.52708 R2 2.77201 0.00001 -0.00006 0.00000 -0.00006 2.77195 R3 2.08095 -0.00003 0.00013 -0.00002 0.00011 2.08106 R4 2.07247 -0.00003 0.00013 -0.00002 0.00011 2.07258 R5 2.79474 0.00000 -0.00009 -0.00001 -0.00009 2.79465 R6 2.52802 0.00001 0.00001 0.00001 0.00002 2.52804 R7 2.08064 -0.00001 0.00001 -0.00003 -0.00002 2.08061 R8 2.79607 0.00000 0.00005 0.00001 0.00007 2.79614 R9 2.08160 -0.00002 0.00012 0.00000 0.00011 2.08171 R10 2.28517 -0.00002 -0.00001 -0.00002 -0.00003 2.28514 R11 2.60574 -0.00001 0.00014 0.00004 0.00018 2.60592 R12 2.74636 0.00000 -0.00007 -0.00002 -0.00009 2.74627 R13 2.06862 0.00000 -0.00002 -0.00002 -0.00004 2.06858 R14 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R15 2.06831 0.00000 0.00004 0.00002 0.00006 2.06837 R16 2.28882 0.00001 -0.00001 0.00001 0.00000 2.28882 R17 2.60197 0.00000 -0.00009 -0.00003 -0.00012 2.60185 R18 2.74534 0.00000 -0.00004 -0.00001 -0.00005 2.74529 R19 2.06881 -0.00001 -0.00002 -0.00002 -0.00004 2.06877 R20 2.06966 0.00000 0.00002 0.00001 0.00004 2.06969 R21 2.06776 0.00000 0.00002 0.00000 0.00003 2.06779 A1 2.22168 0.00000 0.00003 -0.00006 -0.00003 2.22165 A2 2.08307 -0.00001 0.00001 0.00003 0.00004 2.08311 A3 1.97809 0.00000 -0.00004 0.00003 0.00000 1.97808 A4 2.12051 0.00001 -0.00007 0.00005 -0.00002 2.12049 A5 2.18151 -0.00001 0.00010 -0.00006 0.00004 2.18154 A6 1.98109 0.00000 -0.00003 0.00002 -0.00002 1.98108 A7 2.15905 0.00000 0.00003 0.00000 0.00003 2.15909 A8 2.10277 0.00000 -0.00010 0.00000 -0.00011 2.10266 A9 2.02122 -0.00001 0.00007 0.00000 0.00007 2.02130 A10 2.17629 0.00000 0.00002 -0.00003 -0.00001 2.17628 A11 1.99721 -0.00001 0.00012 0.00002 0.00014 1.99735 A12 2.10929 0.00000 -0.00014 0.00001 -0.00013 2.10916 A13 2.26960 -0.00001 0.00030 0.00005 0.00035 2.26994 A14 1.88850 0.00000 -0.00015 -0.00005 -0.00020 1.88830 A15 2.12455 0.00001 -0.00015 0.00000 -0.00015 2.12440 A16 2.03359 -0.00001 0.00001 0.00000 0.00001 2.03359 A17 1.91351 -0.00001 -0.00013 -0.00019 -0.00032 1.91319 A18 1.78853 -0.00001 0.00000 0.00002 0.00002 1.78855 A19 1.91242 0.00001 0.00020 0.00019 0.00039 1.91280 A20 1.95485 0.00000 0.00001 0.00000 0.00002 1.95487 A21 1.93250 0.00000 -0.00003 -0.00002 -0.00004 1.93246 A22 1.95657 0.00000 -0.00006 0.00000 -0.00006 1.95651 A23 2.25883 -0.00001 -0.00009 -0.00004 -0.00013 2.25870 A24 1.89794 0.00001 -0.00002 0.00002 0.00000 1.89795 A25 2.12640 0.00000 0.00010 0.00002 0.00012 2.12653 A26 2.03348 -0.00001 0.00006 -0.00001 0.00006 2.03353 A27 1.91721 0.00000 -0.00008 -0.00014 -0.00022 1.91698 A28 1.78827 -0.00001 0.00002 0.00000 0.00002 1.78829 A29 1.90894 0.00000 0.00013 0.00012 0.00025 1.90919 A30 1.95497 0.00000 -0.00006 0.00000 -0.00006 1.95491 A31 1.93279 0.00000 0.00012 0.00002 0.00014 1.93293 A32 1.95616 0.00001 -0.00013 -0.00001 -0.00014 1.95603 D1 3.08518 0.00000 0.00010 0.00019 0.00029 3.08547 D2 -0.04197 0.00000 0.00025 0.00005 0.00031 -0.04166 D3 -0.02609 0.00000 0.00011 0.00003 0.00014 -0.02596 D4 3.12994 0.00000 0.00027 -0.00011 0.00016 3.13010 D5 0.84837 0.00000 -0.00035 0.00026 -0.00009 0.84827 D6 -2.32330 0.00000 -0.00037 0.00025 -0.00011 -2.32341 D7 -2.32201 0.00000 -0.00037 0.00042 0.00005 -2.32195 D8 0.78951 -0.00001 -0.00038 0.00041 0.00003 0.78954 D9 -0.82977 0.00000 -0.00011 -0.00018 -0.00028 -0.83005 D10 2.34743 0.00000 -0.00004 -0.00017 -0.00021 2.34722 D11 2.32525 0.00000 0.00004 -0.00030 -0.00026 2.32498 D12 -0.78074 0.00000 0.00011 -0.00030 -0.00019 -0.78093 D13 -0.05504 0.00000 -0.00027 0.00004 -0.00022 -0.05527 D14 3.11844 0.00001 -0.00026 0.00005 -0.00021 3.11824 D15 3.10528 0.00000 -0.00020 -0.00001 -0.00021 3.10507 D16 -0.00441 0.00000 -0.00019 0.00000 -0.00019 -0.00461 D17 0.06852 0.00001 -0.00176 0.00050 -0.00126 0.06727 D18 -3.06816 0.00000 -0.00142 0.00049 -0.00093 -3.06909 D19 -3.05576 0.00000 -0.00170 0.00045 -0.00125 -3.05700 D20 0.09074 0.00000 -0.00136 0.00045 -0.00092 0.08983 D21 3.12907 0.00000 0.00017 0.00022 0.00039 3.12947 D22 0.01953 0.00000 0.00022 0.00023 0.00045 0.01998 D23 1.05241 0.00001 0.00275 0.00308 0.00584 1.05825 D24 3.13114 0.00001 0.00271 0.00301 0.00572 3.13686 D25 -1.07183 0.00001 0.00274 0.00310 0.00584 -1.06599 D26 -3.13934 0.00000 -0.00003 0.00012 0.00009 -3.13925 D27 0.00672 0.00000 0.00028 0.00012 0.00039 0.00711 D28 0.98736 0.00000 0.00179 0.00215 0.00393 0.99130 D29 3.06777 0.00000 0.00169 0.00208 0.00377 3.07154 D30 -1.13737 0.00001 0.00161 0.00213 0.00374 -1.13363 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011551 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-9.148879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361891 1.810761 0.153706 2 6 0 -2.233406 0.908113 -0.308888 3 6 0 0.918312 0.837023 -0.012296 4 6 0 0.001312 1.564102 0.635874 5 1 0 -1.664852 2.867206 0.223597 6 1 0 -3.252594 1.191615 -0.598318 7 1 0 0.721392 0.306350 -0.956668 8 1 0 0.243597 2.058188 1.590172 9 6 0 -1.955119 -0.535619 -0.467751 10 8 0 -1.008416 -1.094932 -0.970930 11 8 0 -3.027890 -1.239062 0.038167 12 6 0 -2.949509 -2.688006 -0.041791 13 1 0 -2.080944 -3.040823 0.523333 14 1 0 -3.892909 -3.001676 0.417491 15 1 0 -2.879972 -2.994565 -1.090215 16 6 0 2.283145 0.686265 0.538951 17 8 0 2.738300 1.089439 1.586455 18 8 0 3.047282 -0.023921 -0.359610 19 6 0 4.427781 -0.273359 0.017832 20 1 0 4.461395 -0.796419 0.978950 21 1 0 4.787706 -0.901441 -0.804060 22 1 0 4.966241 0.677501 0.074925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337274 0.000000 3 C 2.484965 3.166441 0.000000 4 C 1.466850 2.513336 1.337780 0.000000 5 H 1.101248 2.108278 3.293938 2.155031 0.000000 6 H 2.126885 1.096762 4.226774 3.499983 2.450321 7 H 2.799330 3.084245 1.101013 2.153287 3.693937 8 H 2.168466 3.326355 2.124708 1.101593 2.482784 9 C 2.498725 1.478866 3.216861 3.074807 3.484457 10 O 3.135730 2.439486 2.892008 3.266777 4.190029 11 O 3.477114 2.315603 4.459281 4.170257 4.330554 12 C 4.774688 3.676441 5.233234 5.219865 5.707990 13 H 4.918488 4.038556 4.931544 5.055075 5.930243 14 H 5.443821 4.309064 6.169942 6.004913 6.280574 15 H 5.190671 4.032297 5.501813 5.662387 6.128865 16 C 3.833953 4.600791 1.479651 2.446784 4.521353 17 O 4.402800 5.323820 2.435585 2.935986 4.940202 18 O 4.803161 5.362548 2.322577 3.576414 5.559043 19 C 6.154862 6.773037 3.681064 4.832377 6.857527 20 H 6.433434 7.027397 4.025436 5.057875 7.177995 21 H 6.789028 7.267440 4.315247 5.573318 7.542830 22 H 6.429288 7.213557 4.052010 5.074569 6.984863 6 7 8 9 10 6 H 0.000000 7 H 4.087134 0.000000 8 H 4.214711 3.127877 0.000000 9 C 2.164215 2.848098 3.974573 0.000000 10 O 3.225441 2.226214 4.250758 1.209243 0.000000 11 O 2.522657 4.175537 4.897265 1.378993 2.262151 12 C 3.931035 4.824798 5.948578 2.408945 2.677503 13 H 4.532593 4.609453 5.704520 2.697058 2.677616 14 H 4.361830 5.841500 6.639886 3.258852 3.726082 15 H 4.231420 4.887095 6.517014 2.699857 2.669374 16 C 5.673902 2.195514 2.673386 4.524305 4.035688 17 O 6.377655 3.338955 2.676198 5.374827 5.034836 18 O 6.420509 2.423906 3.999684 5.029666 4.239040 19 C 7.843083 3.875956 5.041405 6.406714 5.586132 20 H 8.120694 4.353199 5.129541 6.582751 5.814634 21 H 8.310814 4.244639 5.927957 6.761111 5.801750 22 H 8.262374 4.384140 5.148363 7.047793 6.319166 11 12 13 14 15 11 O 0.000000 12 C 1.453263 0.000000 13 H 2.092471 1.094647 0.000000 14 H 1.999738 1.095141 1.815476 0.000000 15 H 2.092108 1.094535 1.801145 1.816389 0.000000 16 C 5.671399 6.253290 5.739051 7.194395 6.546791 17 O 6.408437 7.019362 6.435403 7.878873 7.443698 18 O 6.208261 6.569616 6.014980 7.591914 6.670146 19 C 7.517980 7.762634 7.090690 8.765691 7.876293 20 H 7.561111 7.716315 6.931604 8.658683 7.937818 21 H 7.868092 7.977303 7.315550 9.014225 7.953385 22 H 8.220748 8.602288 7.980590 9.598867 8.740977 16 17 18 19 20 16 C 0.000000 17 O 1.211190 0.000000 18 O 1.376837 2.263230 0.000000 19 C 2.406639 2.678086 1.452742 0.000000 20 H 2.671465 2.625753 2.094806 1.094746 0.000000 21 H 3.255352 3.725350 1.999163 1.095235 1.815663 22 H 2.722940 2.723626 2.088832 1.094228 1.801269 21 22 21 H 0.000000 22 H 1.815915 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 -0.984096 2.105667 -0.239634 2 6 0 -2.087559 1.380800 -0.452328 3 6 0 0.969557 0.571008 -0.295408 4 6 0 0.322049 1.621897 0.220366 5 1 0 -1.017688 3.196320 -0.388282 6 1 0 -3.033342 1.850456 -0.748648 7 1 0 0.558316 -0.069886 -1.090623 8 1 0 0.769373 2.218617 1.031128 9 6 0 -2.179103 -0.087816 -0.304570 10 8 0 -1.448380 -0.958525 -0.717096 11 8 0 -3.332623 -0.379290 0.392607 12 6 0 -3.610623 -1.786196 0.627779 13 1 0 -2.799315 -2.227977 1.215026 14 1 0 -4.550839 -1.751113 1.188223 15 1 0 -3.721405 -2.303638 -0.330338 16 6 0 2.307064 0.191380 0.210878 17 8 0 2.947637 0.666563 1.122386 18 8 0 2.785912 -0.854714 -0.545477 19 6 0 4.097633 -1.366460 -0.187755 20 1 0 4.101378 -1.677697 0.861810 21 1 0 4.213283 -2.216695 -0.868390 22 1 0 4.850347 -0.592342 -0.365227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647930 0.4222715 0.3633352 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 403.0319525219 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000007 0.000016 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) = -0.224982811423 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 0.9943 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 -0.000009397 0.000059071 -0.000004397 2 6 -0.000051509 0.000054277 -0.000034417 3 6 0.000002089 -0.000018898 0.000018679 4 6 0.000038416 0.000000553 0.000048385 5 1 0.000007855 -0.000057916 -0.000000619 6 1 0.000046706 -0.000019436 0.000022887 7 1 0.000010022 0.000011812 0.000005750 8 1 -0.000020123 -0.000002607 -0.000046916 9 6 -0.000048254 -0.000097651 0.000015451 10 8 0.000003613 0.000042950 0.000001737 11 8 0.000028882 0.000044575 0.000005368 12 6 -0.000003983 -0.000025988 -0.000024378 13 1 -0.000001907 0.000003358 0.000005588 14 1 -0.000000570 0.000003606 0.000001151 15 1 0.000007566 -0.000000468 0.000005551 16 6 -0.000040805 0.000046456 -0.000023786 17 8 0.000012472 -0.000014224 0.000016906 18 8 0.000000317 -0.000034324 -0.000026758 19 6 0.000034535 -0.000000002 -0.000004261 20 1 0.000002493 0.000009243 0.000001439 21 1 -0.000011972 -0.000000252 -0.000001258 22 1 -0.000006446 -0.000004135 0.000017896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097651 RMS 0.000027879 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 0.000057760 RMS 0.000016992 Search for a local minimum. Step number 31 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 DE= -1.28D-07 DEPred=-9.15D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.23D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00096 0.00133 0.00419 0.00991 Eigenvalues --- 0.01894 0.01966 0.02067 0.02086 0.02321 Eigenvalues --- 0.02616 0.03072 0.03588 0.05151 0.05969 Eigenvalues --- 0.10306 0.10480 0.10912 0.10973 0.14986 Eigenvalues --- 0.15522 0.15915 0.15967 0.15996 0.16011 Eigenvalues --- 0.16047 0.16090 0.16193 0.16731 0.20959 Eigenvalues --- 0.21856 0.22176 0.23760 0.24526 0.24999 Eigenvalues --- 0.25024 0.25317 0.25870 0.31558 0.33607 Eigenvalues --- 0.34011 0.34115 0.34137 0.34212 0.34271 Eigenvalues --- 0.34324 0.34392 0.34536 0.34769 0.35598 Eigenvalues --- 0.37042 0.37918 0.40519 0.43282 0.49291 Eigenvalues --- 0.58865 0.61044 0.78974 1.00347 1.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.36350747D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43591 -1.17935 -0.88990 0.58998 0.04335 Iteration 1 RMS(Cart)= 0.00569192 RMS(Int)= 0.00003135 Iteration 2 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52708 0.00001 -0.00005 0.00002 -0.00003 2.52705 R2 2.77195 0.00002 -0.00005 0.00004 -0.00002 2.77193 R3 2.08106 -0.00006 0.00004 -0.00002 0.00002 2.08108 R4 2.07258 -0.00005 0.00002 -0.00002 0.00000 2.07259 R5 2.79465 0.00003 -0.00004 0.00001 -0.00004 2.79462 R6 2.52804 0.00000 0.00001 0.00002 0.00003 2.52806 R7 2.08061 -0.00001 -0.00009 0.00001 -0.00008 2.08053 R8 2.79614 -0.00002 0.00006 0.00001 0.00007 2.79620 R9 2.08171 -0.00005 0.00007 -0.00001 0.00006 2.08177 R10 2.28514 -0.00002 -0.00007 -0.00001 -0.00007 2.28506 R11 2.60592 -0.00004 0.00019 0.00001 0.00020 2.60612 R12 2.74627 0.00002 -0.00009 -0.00001 -0.00010 2.74617 R13 2.06858 0.00000 -0.00006 -0.00002 -0.00008 2.06851 R14 2.06952 0.00000 0.00001 0.00000 0.00001 2.06953 R15 2.06837 0.00000 0.00007 0.00002 0.00009 2.06846 R16 2.28882 0.00001 0.00001 0.00000 0.00001 2.28882 R17 2.60185 0.00003 -0.00014 0.00000 -0.00014 2.60170 R18 2.74529 0.00002 -0.00003 0.00000 -0.00003 2.74526 R19 2.06877 0.00000 -0.00006 -0.00002 -0.00008 2.06869 R20 2.06969 0.00000 0.00006 -0.00001 0.00005 2.06975 R21 2.06779 -0.00001 0.00002 0.00001 0.00003 2.06782 A1 2.22165 0.00001 -0.00012 0.00003 -0.00009 2.22156 A2 2.08311 -0.00001 0.00011 -0.00003 0.00008 2.08319 A3 1.97808 0.00000 0.00001 0.00000 0.00001 1.97810 A4 2.12049 0.00001 0.00009 -0.00002 0.00007 2.12056 A5 2.18154 -0.00001 -0.00010 0.00003 -0.00007 2.18147 A6 1.98108 0.00000 0.00001 -0.00001 0.00000 1.98107 A7 2.15909 0.00000 0.00002 0.00001 0.00003 2.15911 A8 2.10266 0.00002 -0.00010 0.00000 -0.00010 2.10257 A9 2.02130 -0.00001 0.00008 -0.00001 0.00007 2.02136 A10 2.17628 0.00001 -0.00008 0.00002 -0.00006 2.17622 A11 1.99735 -0.00002 0.00016 -0.00003 0.00014 1.99749 A12 2.10916 0.00001 -0.00009 0.00001 -0.00008 2.10909 A13 2.26994 -0.00006 0.00032 0.00001 0.00033 2.27027 A14 1.88830 0.00002 -0.00023 -0.00001 -0.00024 1.88806 A15 2.12440 0.00003 -0.00009 0.00000 -0.00010 2.12430 A16 2.03359 -0.00001 0.00000 -0.00001 -0.00002 2.03358 A17 1.91319 -0.00001 -0.00043 -0.00025 -0.00068 1.91251 A18 1.78855 -0.00001 -0.00003 0.00001 -0.00002 1.78853 A19 1.91280 0.00001 0.00056 0.00024 0.00081 1.91361 A20 1.95487 0.00000 0.00002 -0.00001 0.00001 1.95488 A21 1.93246 0.00000 -0.00007 0.00000 -0.00007 1.93239 A22 1.95651 0.00001 -0.00004 0.00000 -0.00004 1.95647 A23 2.25870 0.00001 -0.00020 0.00001 -0.00019 2.25851 A24 1.89795 0.00001 0.00006 0.00001 0.00007 1.89802 A25 2.12653 -0.00002 0.00014 -0.00003 0.00012 2.12665 A26 2.03353 -0.00002 0.00003 -0.00005 -0.00001 2.03352 A27 1.91698 0.00000 -0.00029 -0.00017 -0.00046 1.91652 A28 1.78829 -0.00001 -0.00003 -0.00003 -0.00007 1.78822 A29 1.90919 0.00000 0.00037 0.00016 0.00053 1.90972 A30 1.95491 0.00001 -0.00007 0.00001 -0.00005 1.95486 A31 1.93293 -0.00001 0.00014 -0.00001 0.00013 1.93306 A32 1.95603 0.00002 -0.00012 0.00004 -0.00009 1.95594 D1 3.08547 -0.00001 0.00003 -0.00006 -0.00003 3.08544 D2 -0.04166 0.00000 0.00011 0.00004 0.00015 -0.04152 D3 -0.02596 0.00000 0.00011 -0.00007 0.00004 -0.02592 D4 3.13010 0.00000 0.00019 0.00003 0.00022 3.13032 D5 0.84827 0.00000 0.00062 -0.00018 0.00043 0.84871 D6 -2.32341 0.00000 0.00053 -0.00015 0.00039 -2.32303 D7 -2.32195 0.00000 0.00055 -0.00018 0.00037 -2.32159 D8 0.78954 -0.00001 0.00046 -0.00015 0.00032 0.78986 D9 -0.83005 0.00000 -0.00056 0.00024 -0.00032 -0.83037 D10 2.34722 0.00000 -0.00042 0.00035 -0.00007 2.34715 D11 2.32498 0.00000 -0.00048 0.00034 -0.00015 2.32484 D12 -0.78093 0.00001 -0.00035 0.00045 0.00010 -0.78083 D13 -0.05527 0.00001 -0.00032 0.00004 -0.00028 -0.05555 D14 3.11824 0.00001 -0.00024 0.00000 -0.00023 3.11800 D15 3.10507 0.00000 -0.00028 0.00005 -0.00022 3.10485 D16 -0.00461 0.00001 -0.00019 0.00002 -0.00017 -0.00478 D17 0.06727 0.00001 -0.00083 -0.00015 -0.00098 0.06629 D18 -3.06909 -0.00001 -0.00054 -0.00007 -0.00060 -3.06969 D19 -3.05700 0.00001 -0.00079 -0.00014 -0.00092 -3.05793 D20 0.08983 -0.00001 -0.00050 -0.00005 -0.00055 0.08928 D21 3.12947 0.00000 0.00059 0.00015 0.00074 3.13021 D22 0.01998 0.00000 0.00070 0.00025 0.00095 0.02093 D23 1.05825 0.00001 0.00828 0.00408 0.01236 1.07061 D24 3.13686 0.00000 0.00810 0.00396 0.01206 -3.13426 D25 -1.06599 0.00001 0.00829 0.00409 0.01237 -1.05361 D26 -3.13925 0.00001 0.00026 0.00010 0.00036 -3.13888 D27 0.00711 -0.00001 0.00053 0.00018 0.00071 0.00782 D28 0.99130 0.00000 0.00571 0.00261 0.00832 0.99961 D29 3.07154 0.00000 0.00548 0.00253 0.00801 3.07955 D30 -1.13363 0.00001 0.00549 0.00263 0.00811 -1.12552 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.024846 0.001800 NO RMS Displacement 0.005692 0.001200 NO Predicted change in Energy=-9.720987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361883 1.810698 0.153640 2 6 0 -2.233422 0.908059 -0.308877 3 6 0 0.918332 0.837186 -0.012998 4 6 0 0.001354 1.563917 0.635621 5 1 0 -1.664804 2.867156 0.223690 6 1 0 -3.252675 1.191471 -0.598178 7 1 0 0.721303 0.306763 -0.957437 8 1 0 0.243811 2.057571 1.590134 9 6 0 -1.955092 -0.535660 -0.467606 10 8 0 -1.008701 -1.095322 -0.970891 11 8 0 -3.028032 -1.238863 0.038571 12 6 0 -2.949470 -2.687806 -0.040234 13 1 0 -2.088180 -3.040332 0.536019 14 1 0 -3.898644 -3.000886 0.407421 15 1 0 -2.866824 -2.995382 -1.087457 16 6 0 2.283307 0.686531 0.538020 17 8 0 2.738581 1.090352 1.585228 18 8 0 3.047277 -0.023858 -0.360408 19 6 0 4.427685 -0.273575 0.017124 20 1 0 4.460391 -0.804054 0.974149 21 1 0 4.789889 -0.894787 -0.809013 22 1 0 4.964759 0.677560 0.082408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337258 0.000000 3 C 2.484929 3.166405 0.000000 4 C 1.466841 2.513255 1.337794 0.000000 5 H 1.101259 2.108320 3.293842 2.155042 0.000000 6 H 2.126914 1.096765 4.226730 3.499955 2.450453 7 H 2.799281 3.084249 1.100969 2.153276 3.693803 8 H 2.168574 3.326305 2.124701 1.101624 2.483024 9 C 2.498648 1.478847 3.216821 3.074576 3.484439 10 O 3.135962 2.439619 2.892335 3.266901 4.190314 11 O 3.476941 2.315470 4.459420 4.170039 4.330364 12 C 4.774365 3.676295 5.233183 5.219319 5.707682 13 H 4.919981 4.040388 4.937173 5.057191 5.930869 14 H 5.445264 4.308817 6.173395 6.008285 6.281538 15 H 5.186865 4.030414 5.492763 5.655320 6.126444 16 C 3.833916 4.600778 1.479688 2.446761 4.521229 17 O 4.402516 5.323691 2.435514 2.935716 4.939699 18 O 4.803179 5.362547 2.322606 3.576415 5.559032 19 C 6.154829 6.772952 3.681067 4.832320 6.857498 20 H 6.434986 7.027420 4.026700 5.060128 7.180459 21 H 6.789009 7.268238 4.315359 5.573352 7.541999 22 H 6.427711 7.212492 4.050698 5.072184 6.983222 6 7 8 9 10 6 H 0.000000 7 H 4.087086 0.000000 8 H 4.214766 3.127850 0.000000 9 C 2.164198 2.848280 3.974206 0.000000 10 O 3.225485 2.226867 4.250691 1.209203 0.000000 11 O 2.522387 4.175944 4.896814 1.379098 2.262149 12 C 3.930907 4.825275 5.947584 2.408976 2.677445 13 H 4.533278 4.618079 5.704205 2.701547 2.686841 14 H 4.359400 5.843568 6.644301 3.258896 3.725948 15 H 4.232968 4.878086 6.509830 2.695497 2.660157 16 C 5.673888 2.195558 2.673246 4.524275 4.035979 17 O 6.377510 3.338947 2.675709 5.374813 5.035180 18 O 6.420510 2.424028 3.999548 5.029625 4.239302 19 C 7.843015 3.876058 5.041171 6.406519 5.586209 20 H 8.120697 4.352668 5.133019 6.580966 5.811969 21 H 8.311423 4.244896 5.927828 6.763157 5.804314 22 H 8.261569 4.384710 5.144416 7.046897 6.319396 11 12 13 14 15 11 O 0.000000 12 C 1.453210 0.000000 13 H 2.091905 1.094606 0.000000 14 H 1.999685 1.095147 1.815454 0.000000 15 H 2.092675 1.094581 1.801106 1.816410 0.000000 16 C 5.671589 6.253198 5.744511 7.199348 6.536246 17 O 6.408683 7.019297 6.439023 7.885317 7.433508 18 O 6.208446 6.569635 6.022925 7.595925 6.658464 19 C 7.517975 7.762359 7.097935 8.770308 7.863726 20 H 7.559157 7.712557 6.933735 8.661450 7.920872 21 H 7.871256 7.981454 7.329414 9.022525 7.944512 22 H 8.219447 8.600915 7.985764 9.601901 8.728847 16 17 18 19 20 16 C 0.000000 17 O 1.211194 0.000000 18 O 1.376762 2.263240 0.000000 19 C 2.406552 2.678118 1.452726 0.000000 20 H 2.674275 2.631885 2.094431 1.094703 0.000000 21 H 3.255459 3.725725 1.999115 1.095262 1.815618 22 H 2.719898 2.717486 2.089212 1.094244 1.801325 21 22 21 H 0.000000 22 H 1.815898 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 -0.984128 2.105562 -0.239440 2 6 0 -2.087523 1.380713 -0.452444 3 6 0 0.969600 0.571071 -0.295616 4 6 0 0.321905 1.621614 0.220663 5 1 0 -1.017668 3.196269 -0.387786 6 1 0 -3.033321 1.850333 -0.748785 7 1 0 0.558533 -0.069472 -1.091142 8 1 0 0.769085 2.217824 1.031920 9 6 0 -2.178988 -0.087900 -0.304799 10 8 0 -1.448523 -0.958791 -0.717280 11 8 0 -3.332754 -0.379199 0.392252 12 6 0 -3.610468 -1.785965 0.628263 13 1 0 -2.805139 -2.223450 1.226774 14 1 0 -4.557422 -1.751298 1.177283 15 1 0 -3.708448 -2.307328 -0.329175 16 6 0 2.307134 0.191436 0.210701 17 8 0 2.947698 0.667035 1.122004 18 8 0 2.786018 -0.854650 -0.545505 19 6 0 4.097521 -1.366621 -0.187373 20 1 0 4.097959 -1.685619 0.859820 21 1 0 4.216794 -2.211679 -0.873849 22 1 0 4.849793 -0.590197 -0.356554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648569 0.4222713 0.3633383 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 403.0325140692 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000038 -0.000011 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) = -0.224983089803 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9943 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 -0.000005482 0.000076686 0.000014783 2 6 -0.000048906 0.000054437 -0.000044036 3 6 0.000005362 -0.000018086 0.000041573 4 6 0.000065396 -0.000000526 0.000046429 5 1 0.000009602 -0.000064706 -0.000005228 6 1 0.000048950 -0.000016828 0.000021224 7 1 0.000010847 0.000008641 -0.000005443 8 1 -0.000031462 -0.000001779 -0.000061829 9 6 -0.000136453 -0.000132592 0.000049592 10 8 0.000039741 0.000050208 -0.000013003 11 8 0.000068077 0.000076366 -0.000010826 12 6 -0.000013288 -0.000049868 -0.000032916 13 1 0.000000197 0.000005434 0.000011167 14 1 0.000002105 0.000000063 0.000002770 15 1 0.000005958 0.000004890 0.000007822 16 6 -0.000089851 0.000088317 -0.000008542 17 8 0.000025683 -0.000027013 0.000020365 18 8 0.000010046 -0.000054747 -0.000048204 19 6 0.000054486 -0.000010125 -0.000029197 20 1 0.000003546 0.000012366 0.000010616 21 1 -0.000015830 0.000002010 0.000005780 22 1 -0.000008726 -0.000003147 0.000027103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136453 RMS 0.000042719 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 0.000099351 RMS 0.000025603 Search for a local minimum. Step number 32 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 DE= -2.78D-07 DEPred=-9.72D-08 R= 2.86D+00 Trust test= 2.86D+00 RLast= 2.57D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00094 0.00133 0.00427 0.00991 Eigenvalues --- 0.01888 0.01963 0.02063 0.02090 0.02271 Eigenvalues --- 0.02579 0.03070 0.03594 0.05164 0.05997 Eigenvalues --- 0.10328 0.10539 0.10910 0.10992 0.14890 Eigenvalues --- 0.15539 0.15919 0.15934 0.15997 0.16011 Eigenvalues --- 0.16054 0.16094 0.16238 0.16630 0.20954 Eigenvalues --- 0.21857 0.22109 0.23963 0.24533 0.25000 Eigenvalues --- 0.25041 0.25483 0.25906 0.32183 0.33362 Eigenvalues --- 0.33998 0.34049 0.34123 0.34195 0.34271 Eigenvalues --- 0.34322 0.34385 0.34570 0.34623 0.35782 Eigenvalues --- 0.36621 0.37954 0.40543 0.42353 0.49356 Eigenvalues --- 0.59029 0.70932 0.85270 1.00030 1.06175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.35803185D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.69308 -3.20031 -0.33501 1.20117 -0.35893 Iteration 1 RMS(Cart)= 0.01727409 RMS(Int)= 0.00028903 Iteration 2 RMS(Cart)= 0.00029721 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52705 0.00003 -0.00008 0.00002 -0.00006 2.52700 R2 2.77193 0.00003 0.00000 -0.00005 -0.00004 2.77188 R3 2.08108 -0.00007 -0.00001 0.00002 0.00001 2.08109 R4 2.07259 -0.00006 -0.00005 0.00004 -0.00001 2.07258 R5 2.79462 0.00004 -0.00006 -0.00001 -0.00007 2.79454 R6 2.52806 -0.00001 0.00007 -0.00005 0.00002 2.52808 R7 2.08053 0.00000 -0.00019 0.00002 -0.00017 2.08036 R8 2.79620 -0.00003 0.00014 -0.00002 0.00011 2.79632 R9 2.08177 -0.00006 0.00008 -0.00001 0.00008 2.08184 R10 2.28506 0.00001 -0.00017 0.00002 -0.00014 2.28492 R11 2.60612 -0.00008 0.00039 0.00001 0.00040 2.60652 R12 2.74617 0.00004 -0.00020 0.00002 -0.00018 2.74598 R13 2.06851 0.00000 -0.00017 -0.00002 -0.00020 2.06831 R14 2.06953 0.00000 0.00003 -0.00001 0.00002 2.06954 R15 2.06846 -0.00001 0.00019 0.00005 0.00024 2.06870 R16 2.28882 0.00002 0.00002 0.00000 0.00002 2.28884 R17 2.60170 0.00007 -0.00029 0.00005 -0.00024 2.60147 R18 2.74526 0.00004 -0.00006 0.00005 -0.00001 2.74524 R19 2.06869 0.00000 -0.00019 -0.00001 -0.00019 2.06849 R20 2.06975 -0.00001 0.00011 -0.00001 0.00009 2.06984 R21 2.06782 -0.00001 0.00006 0.00003 0.00009 2.06791 A1 2.22156 0.00001 -0.00020 0.00005 -0.00016 2.22140 A2 2.08319 -0.00001 0.00015 -0.00003 0.00012 2.08331 A3 1.97810 0.00000 0.00005 -0.00001 0.00004 1.97814 A4 2.12056 0.00001 0.00018 -0.00007 0.00012 2.12068 A5 2.18147 -0.00001 -0.00018 0.00006 -0.00012 2.18135 A6 1.98107 0.00000 0.00000 0.00001 0.00000 1.98108 A7 2.15911 0.00000 0.00006 0.00001 0.00006 2.15918 A8 2.10257 0.00003 -0.00018 0.00000 -0.00017 2.10239 A9 2.02136 -0.00002 0.00012 -0.00001 0.00011 2.02147 A10 2.17622 0.00001 -0.00013 0.00003 -0.00011 2.17611 A11 1.99749 -0.00003 0.00024 -0.00003 0.00021 1.99770 A12 2.10909 0.00002 -0.00011 0.00000 -0.00011 2.10898 A13 2.27027 -0.00010 0.00063 0.00001 0.00064 2.27091 A14 1.88806 0.00005 -0.00049 0.00001 -0.00048 1.88758 A15 2.12430 0.00005 -0.00016 -0.00002 -0.00018 2.12412 A16 2.03358 0.00000 -0.00004 0.00005 0.00000 2.03358 A17 1.91251 -0.00001 -0.00162 -0.00052 -0.00214 1.91037 A18 1.78853 0.00000 -0.00003 0.00005 0.00003 1.78856 A19 1.91361 0.00000 0.00186 0.00047 0.00233 1.91594 A20 1.95488 0.00000 0.00002 -0.00003 -0.00001 1.95486 A21 1.93239 0.00001 -0.00015 0.00003 -0.00012 1.93226 A22 1.95647 0.00001 -0.00006 -0.00001 -0.00007 1.95641 A23 2.25851 0.00003 -0.00039 0.00004 -0.00035 2.25816 A24 1.89802 0.00001 0.00017 -0.00002 0.00015 1.89817 A25 2.12665 -0.00004 0.00021 -0.00002 0.00020 2.12684 A26 2.03352 -0.00002 -0.00008 0.00004 -0.00004 2.03348 A27 1.91652 0.00000 -0.00110 -0.00031 -0.00141 1.91512 A28 1.78822 -0.00001 -0.00018 0.00003 -0.00015 1.78807 A29 1.90972 0.00000 0.00123 0.00033 0.00155 1.91127 A30 1.95486 0.00001 -0.00008 -0.00001 -0.00010 1.95476 A31 1.93306 -0.00002 0.00024 -0.00004 0.00019 1.93325 A32 1.95594 0.00002 -0.00012 0.00002 -0.00011 1.95583 D1 3.08544 0.00000 -0.00011 0.00014 0.00004 3.08547 D2 -0.04152 -0.00001 0.00029 0.00002 0.00031 -0.04121 D3 -0.02592 0.00000 0.00002 0.00009 0.00011 -0.02580 D4 3.13032 -0.00001 0.00042 -0.00004 0.00038 3.13070 D5 0.84871 0.00000 0.00111 -0.00027 0.00084 0.84955 D6 -2.32303 -0.00001 0.00102 -0.00030 0.00072 -2.32231 D7 -2.32159 0.00000 0.00099 -0.00022 0.00077 -2.32082 D8 0.78986 -0.00001 0.00089 -0.00025 0.00065 0.79051 D9 -0.83037 0.00001 -0.00086 0.00085 0.00000 -0.83037 D10 2.34715 0.00001 -0.00026 0.00095 0.00068 2.34784 D11 2.32484 0.00000 -0.00048 0.00074 0.00025 2.32509 D12 -0.78083 0.00000 0.00011 0.00083 0.00094 -0.77989 D13 -0.05555 0.00001 -0.00049 0.00009 -0.00039 -0.05594 D14 3.11800 0.00001 -0.00039 0.00012 -0.00027 3.11774 D15 3.10485 0.00001 -0.00042 0.00008 -0.00034 3.10451 D16 -0.00478 0.00001 -0.00032 0.00010 -0.00022 -0.00500 D17 0.06629 0.00002 -0.00160 0.00038 -0.00122 0.06507 D18 -3.06969 -0.00001 -0.00083 0.00042 -0.00041 -3.07011 D19 -3.05793 0.00001 -0.00154 0.00037 -0.00117 -3.05910 D20 0.08928 -0.00001 -0.00077 0.00040 -0.00037 0.08891 D21 3.13021 0.00000 0.00167 0.00042 0.00209 3.13229 D22 0.02093 0.00000 0.00218 0.00050 0.00268 0.02361 D23 1.07061 0.00001 0.02884 0.00813 0.03697 1.10758 D24 -3.13426 0.00000 0.02811 0.00790 0.03601 -3.09825 D25 -1.05361 0.00001 0.02888 0.00813 0.03701 -1.01661 D26 -3.13888 0.00001 0.00087 0.00026 0.00113 -3.13775 D27 0.00782 -0.00001 0.00157 0.00029 0.00186 0.00968 D28 0.99961 -0.00001 0.01941 0.00524 0.02465 1.02426 D29 3.07955 0.00000 0.01871 0.00510 0.02382 3.10337 D30 -1.12552 0.00002 0.01903 0.00528 0.02431 -1.10121 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.074264 0.001800 NO RMS Displacement 0.017287 0.001200 NO Predicted change in Energy=-3.548834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361712 1.810571 0.153255 2 6 0 -2.233462 0.907827 -0.308574 3 6 0 0.918449 0.837382 -0.014816 4 6 0 0.001699 1.563690 0.634622 5 1 0 -1.664492 2.867081 0.223245 6 1 0 -3.252855 1.191052 -0.597545 7 1 0 0.721024 0.307212 -0.959211 8 1 0 0.244696 2.056887 1.589282 9 6 0 -1.955189 -0.535943 -0.466583 10 8 0 -1.009300 -1.096531 -0.969599 11 8 0 -3.028864 -1.238393 0.039655 12 6 0 -2.949827 -2.687392 -0.035776 13 1 0 -2.111451 -3.038988 0.573682 14 1 0 -3.915592 -2.998788 0.376166 15 1 0 -2.827525 -2.997872 -1.078383 16 6 0 2.283792 0.686999 0.535528 17 8 0 2.739377 1.091816 1.582227 18 8 0 3.047504 -0.023274 -0.363017 19 6 0 4.427697 -0.273841 0.014712 20 1 0 4.457816 -0.826790 0.958900 21 1 0 4.796856 -0.873753 -0.824058 22 1 0 4.960321 0.677786 0.105214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337229 0.000000 3 C 2.484849 3.166354 0.000000 4 C 1.466818 2.513110 1.337805 0.000000 5 H 1.101266 2.108372 3.293619 2.155052 0.000000 6 H 2.126952 1.096760 4.226633 3.499888 2.450646 7 H 2.799189 3.084324 1.100881 2.153246 3.693483 8 H 2.168730 3.326178 2.124679 1.101665 2.483438 9 C 2.498508 1.478809 3.216817 3.074170 3.484385 10 O 3.136277 2.439872 2.892723 3.266867 4.190748 11 O 3.476850 2.315208 4.460167 4.170128 4.330142 12 C 4.773836 3.676030 5.233357 5.218490 5.707131 13 H 4.925149 4.046062 4.955085 5.064955 5.933315 14 H 5.449947 4.308140 6.183609 6.018985 6.284843 15 H 5.175583 4.024922 5.465589 5.634425 6.119195 16 C 3.833829 4.600745 1.479748 2.446703 4.520975 17 O 4.401989 5.323355 2.435378 2.935218 4.938872 18 O 4.803198 5.362697 2.322682 3.576404 5.558845 19 C 6.154773 6.772880 3.681103 4.832212 6.857379 20 H 6.439848 7.027701 4.030473 5.067201 7.188082 21 H 6.788866 7.270840 4.315657 5.573365 7.539210 22 H 6.422897 7.209345 4.046803 5.064882 6.978186 6 7 8 9 10 6 H 0.000000 7 H 4.087014 0.000000 8 H 4.214824 3.127789 0.000000 9 C 2.164162 2.848808 3.973517 0.000000 10 O 3.225677 2.228144 4.250225 1.209127 0.000000 11 O 2.521586 4.177115 4.896571 1.379309 2.262158 12 C 3.930615 4.826545 5.945920 2.409073 2.677407 13 H 4.535175 4.644323 5.705332 2.715107 2.714700 14 H 4.352251 5.849024 6.658790 3.258682 3.725077 15 H 4.237828 4.850772 6.488879 2.682604 2.633035 16 C 5.673832 2.195615 2.672995 4.524243 4.036191 17 O 6.377154 3.338901 2.674855 5.374586 5.035202 18 O 6.420600 2.424289 3.999284 5.029959 4.239986 19 C 7.842936 3.876284 5.040741 6.406370 5.586289 20 H 8.120877 4.350715 5.144254 6.575958 5.803552 21 H 8.313397 4.245627 5.927480 6.769934 5.812251 22 H 8.259150 4.386566 5.132397 7.044456 6.319794 11 12 13 14 15 11 O 0.000000 12 C 1.453112 0.000000 13 H 2.090210 1.094502 0.000000 14 H 1.999629 1.095156 1.815366 0.000000 15 H 2.094352 1.094707 1.801047 1.816481 0.000000 16 C 5.672507 6.253293 5.762169 7.214068 6.504502 17 O 6.409525 7.019073 6.450677 7.904191 7.402350 18 O 6.209743 6.570585 6.048699 7.608205 6.623892 19 C 7.518730 7.762451 7.121723 8.784444 7.826459 20 H 7.554125 7.702233 6.942440 8.670127 7.870216 21 H 7.881679 7.995109 7.373373 9.047821 7.918823 22 H 8.216028 8.597368 8.002739 9.611058 8.692635 16 17 18 19 20 16 C 0.000000 17 O 1.211204 0.000000 18 O 1.376636 2.263259 0.000000 19 C 2.406407 2.678161 1.452721 0.000000 20 H 2.682756 2.650022 2.093342 1.094600 0.000000 21 H 3.255750 3.726511 1.999026 1.095311 1.815514 22 H 2.710916 2.699181 2.090357 1.094292 1.801400 21 22 21 H 0.000000 22 H 1.815913 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 -0.984103 2.105307 -0.239048 2 6 0 -2.087398 1.380521 -0.452608 3 6 0 0.969750 0.571132 -0.295972 4 6 0 0.321713 1.621019 0.221239 5 1 0 -1.017524 3.196090 -0.386912 6 1 0 -3.033169 1.850103 -0.749073 7 1 0 0.559075 -0.068688 -1.092160 8 1 0 0.768603 2.216309 1.033387 9 6 0 -2.178785 -0.088072 -0.305109 10 8 0 -1.448562 -0.959343 -0.716994 11 8 0 -3.333587 -0.378982 0.390806 12 6 0 -3.610526 -1.785412 0.629123 13 1 0 -2.824242 -2.209790 1.261258 14 1 0 -4.577075 -1.752469 1.142994 15 1 0 -3.669611 -2.318183 -0.325365 16 6 0 2.307286 0.191426 0.210462 17 8 0 2.947559 0.667379 1.121798 18 8 0 2.786668 -0.854041 -0.546056 19 6 0 4.097565 -1.366745 -0.186778 20 1 0 4.088085 -1.709472 0.852740 21 1 0 4.228041 -2.195548 -0.890886 22 1 0 4.848182 -0.583509 -0.330265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652218 0.4222226 0.3633209 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 403.0309902401 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000131 -0.000029 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) = -0.224983711997 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9943 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 -0.000000028 0.000104628 0.000041906 2 6 -0.000039198 0.000051395 -0.000067980 3 6 0.000024184 -0.000018557 0.000070631 4 6 0.000102919 0.000006033 0.000049074 5 1 0.000011027 -0.000069307 -0.000010740 6 1 0.000045777 -0.000011458 0.000019438 7 1 0.000009098 -0.000002349 -0.000025948 8 1 -0.000048725 -0.000001129 -0.000080200 9 6 -0.000311671 -0.000195131 0.000126180 10 8 0.000112604 0.000060754 -0.000045860 11 8 0.000153361 0.000137190 -0.000048869 12 6 -0.000035213 -0.000094326 -0.000043740 13 1 0.000004122 0.000010849 0.000022917 14 1 0.000007438 -0.000009891 0.000005637 15 1 0.000000923 0.000016185 0.000008925 16 6 -0.000167084 0.000155254 0.000026860 17 8 0.000049573 -0.000049100 0.000020759 18 8 0.000036008 -0.000088457 -0.000080944 19 6 0.000078544 -0.000024738 -0.000076605 20 1 0.000003190 0.000016251 0.000026627 21 1 -0.000023624 0.000006479 0.000020191 22 1 -0.000013226 -0.000000575 0.000041743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311671 RMS 0.000075430 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 0.000178686 RMS 0.000044078 Search for a local minimum. Step number 33 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 33 DE= -6.22D-07 DEPred=-3.55D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.64D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00091 0.00131 0.00436 0.00991 Eigenvalues --- 0.01886 0.01964 0.02065 0.02091 0.02278 Eigenvalues --- 0.02561 0.03029 0.03657 0.05175 0.05980 Eigenvalues --- 0.10328 0.10565 0.10908 0.10991 0.14856 Eigenvalues --- 0.15543 0.15846 0.15926 0.15998 0.16007 Eigenvalues --- 0.16049 0.16095 0.16294 0.16483 0.20947 Eigenvalues --- 0.21861 0.22049 0.23873 0.24526 0.24993 Eigenvalues --- 0.25067 0.25564 0.25928 0.32512 0.32638 Eigenvalues --- 0.33888 0.34031 0.34123 0.34188 0.34272 Eigenvalues --- 0.34312 0.34330 0.34627 0.34638 0.35856 Eigenvalues --- 0.36526 0.38042 0.40518 0.41494 0.49450 Eigenvalues --- 0.59136 0.70976 0.86370 0.99921 1.15312 Eigenvalue 1 is 8.41D-05 Eigenvector: D25 D23 D24 D28 D30 1 0.48374 0.48306 0.47056 0.32348 0.31999 D29 D22 A19 A17 D21 1 0.31293 0.03371 0.02958 -0.02851 0.02619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.79317380D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.27211 -8.67743 3.53951 2.80260 -0.93679 Iteration 1 RMS(Cart)= 0.02441146 RMS(Int)= 0.00057599 Iteration 2 RMS(Cart)= 0.00059339 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52700 0.00007 0.00005 0.00000 0.00005 2.52704 R2 2.77188 0.00004 0.00002 0.00008 0.00010 2.77198 R3 2.08109 -0.00007 -0.00019 0.00004 -0.00015 2.08094 R4 2.07258 -0.00005 -0.00016 0.00003 -0.00013 2.07245 R5 2.79454 0.00006 0.00008 -0.00003 0.00005 2.79459 R6 2.52808 -0.00001 -0.00011 0.00014 0.00003 2.52811 R7 2.08036 0.00002 -0.00005 0.00005 -0.00001 2.08036 R8 2.79632 -0.00004 -0.00008 0.00004 -0.00004 2.79627 R9 2.08184 -0.00008 -0.00019 0.00004 -0.00014 2.08170 R10 2.28492 0.00008 -0.00002 0.00004 0.00002 2.28494 R11 2.60652 -0.00015 0.00002 -0.00011 -0.00010 2.60642 R12 2.74598 0.00008 0.00006 0.00004 0.00010 2.74608 R13 2.06831 0.00001 -0.00018 -0.00001 -0.00019 2.06812 R14 2.06954 0.00000 -0.00001 0.00001 -0.00001 2.06954 R15 2.06870 -0.00001 0.00023 0.00005 0.00028 2.06898 R16 2.28884 0.00002 0.00002 -0.00001 0.00001 2.28885 R17 2.60147 0.00014 0.00015 -0.00002 0.00013 2.60160 R18 2.74524 0.00005 0.00020 -0.00014 0.00006 2.74530 R19 2.06849 0.00001 -0.00014 -0.00002 -0.00016 2.06834 R20 2.06984 -0.00003 -0.00003 -0.00003 -0.00006 2.06978 R21 2.06791 0.00000 0.00010 0.00002 0.00012 2.06804 A1 2.22140 0.00002 0.00006 0.00006 0.00011 2.22151 A2 2.08331 -0.00002 -0.00009 -0.00004 -0.00013 2.08318 A3 1.97814 0.00000 0.00003 -0.00002 0.00001 1.97815 A4 2.12068 0.00000 -0.00002 0.00000 -0.00002 2.12066 A5 2.18135 -0.00001 -0.00002 0.00003 0.00001 2.18135 A6 1.98108 0.00001 0.00004 -0.00003 0.00001 1.98109 A7 2.15918 -0.00001 0.00002 -0.00002 0.00000 2.15918 A8 2.10239 0.00004 0.00007 0.00005 0.00012 2.10251 A9 2.02147 -0.00003 -0.00009 -0.00003 -0.00012 2.02135 A10 2.17611 0.00002 0.00001 0.00006 0.00007 2.17618 A11 1.99770 -0.00005 -0.00021 -0.00001 -0.00021 1.99748 A12 2.10898 0.00004 0.00019 -0.00005 0.00015 2.10912 A13 2.27091 -0.00018 -0.00013 -0.00016 -0.00028 2.27062 A14 1.88758 0.00011 0.00000 0.00006 0.00005 1.88764 A15 2.12412 0.00007 0.00011 0.00009 0.00020 2.12432 A16 2.03358 0.00002 0.00009 0.00019 0.00028 2.03386 A17 1.91037 -0.00003 -0.00281 -0.00055 -0.00335 1.90702 A18 1.78856 0.00002 0.00013 0.00023 0.00036 1.78892 A19 1.91594 -0.00001 0.00270 0.00026 0.00296 1.91891 A20 1.95486 -0.00001 -0.00013 -0.00002 -0.00015 1.95471 A21 1.93226 0.00002 0.00004 0.00008 0.00012 1.93239 A22 1.95641 0.00001 0.00005 -0.00001 0.00004 1.95645 A23 2.25816 0.00007 0.00004 0.00009 0.00013 2.25829 A24 1.89817 0.00000 0.00010 -0.00005 0.00005 1.89822 A25 2.12684 -0.00007 -0.00014 -0.00004 -0.00018 2.12666 A26 2.03348 -0.00002 -0.00013 -0.00010 -0.00022 2.03325 A27 1.91512 -0.00001 -0.00176 -0.00036 -0.00212 1.91300 A28 1.78807 0.00000 -0.00014 0.00002 -0.00013 1.78794 A29 1.91127 0.00000 0.00184 0.00020 0.00204 1.91332 A30 1.95476 0.00001 0.00003 0.00003 0.00006 1.95482 A31 1.93325 -0.00003 -0.00023 0.00002 -0.00020 1.93305 A32 1.95583 0.00003 0.00027 0.00008 0.00035 1.95618 D1 3.08547 0.00000 -0.00019 -0.00019 -0.00038 3.08510 D2 -0.04121 -0.00001 -0.00021 -0.00002 -0.00024 -0.04144 D3 -0.02580 -0.00001 -0.00003 -0.00007 -0.00011 -0.02591 D4 3.13070 -0.00001 -0.00006 0.00009 0.00003 3.13074 D5 0.84955 -0.00001 0.00030 -0.00050 -0.00020 0.84935 D6 -2.32231 -0.00001 0.00020 -0.00039 -0.00019 -2.32250 D7 -2.32082 -0.00001 0.00015 -0.00061 -0.00046 -2.32128 D8 0.79051 -0.00001 0.00005 -0.00050 -0.00045 0.79005 D9 -0.83037 0.00001 0.00238 -0.00078 0.00160 -0.82877 D10 2.34784 0.00001 0.00318 -0.00061 0.00257 2.35041 D11 2.32509 0.00000 0.00236 -0.00063 0.00173 2.32682 D12 -0.77989 0.00000 0.00316 -0.00046 0.00270 -0.77719 D13 -0.05594 0.00002 0.00044 -0.00007 0.00037 -0.05558 D14 3.11774 0.00001 0.00055 -0.00019 0.00036 3.11810 D15 3.10451 0.00001 0.00033 0.00007 0.00041 3.10491 D16 -0.00500 0.00001 0.00045 -0.00005 0.00040 -0.00460 D17 0.06507 0.00002 0.00245 -0.00082 0.00164 0.06670 D18 -3.07011 -0.00002 0.00267 -0.00071 0.00196 -3.06814 D19 -3.05910 0.00002 0.00236 -0.00069 0.00167 -3.05743 D20 0.08891 -0.00002 0.00258 -0.00058 0.00200 0.09091 D21 3.13229 -0.00001 0.00224 0.00020 0.00244 3.13474 D22 0.02361 0.00000 0.00297 0.00036 0.00333 0.02694 D23 1.10758 0.00001 0.04539 0.00639 0.05179 1.15937 D24 -3.09825 0.00000 0.04406 0.00624 0.05030 -3.04795 D25 -1.01661 0.00001 0.04542 0.00648 0.05190 -0.96471 D26 -3.13775 0.00002 0.00155 0.00027 0.00182 -3.13593 D27 0.00968 -0.00002 0.00175 0.00036 0.00212 0.01180 D28 1.02426 -0.00002 0.02972 0.00429 0.03401 1.05828 D29 3.10337 0.00000 0.02888 0.00417 0.03306 3.13643 D30 -1.10121 0.00003 0.02995 0.00436 0.03431 -1.06689 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.104218 0.001800 NO RMS Displacement 0.024449 0.001200 NO Predicted change in Energy=-1.383692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361418 1.810900 0.152297 2 6 0 -2.233777 0.907617 -0.307396 3 6 0 0.918616 0.837319 -0.016744 4 6 0 0.002566 1.564673 0.632538 5 1 0 -1.664211 2.867378 0.221418 6 1 0 -3.253502 1.190499 -0.595266 7 1 0 0.720274 0.305950 -0.960268 8 1 0 0.246419 2.059376 1.586111 9 6 0 -1.955725 -0.536367 -0.464087 10 8 0 -1.009640 -1.097265 -0.966416 11 8 0 -3.030166 -1.238197 0.041248 12 6 0 -2.950361 -2.687412 -0.030113 13 1 0 -2.146306 -3.037428 0.624636 14 1 0 -3.937025 -2.997126 0.330345 15 1 0 -2.772376 -3.001205 -1.063827 16 6 0 2.284411 0.687241 0.532498 17 8 0 2.740816 1.091872 1.578918 18 8 0 3.047871 -0.022217 -0.367012 19 6 0 4.427773 -0.274209 0.010947 20 1 0 4.454346 -0.858488 0.936083 21 1 0 4.806671 -0.843236 -0.844789 22 1 0 4.953704 0.677064 0.137803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337254 0.000000 3 C 2.484953 3.166545 0.000000 4 C 1.466871 2.513251 1.337818 0.000000 5 H 1.101185 2.108249 3.293761 2.155043 0.000000 6 H 2.126907 1.096691 4.226819 3.499927 2.450458 7 H 2.799306 3.084585 1.100877 2.153257 3.693652 8 H 2.168571 3.326153 2.124715 1.101588 2.483095 9 C 2.498558 1.478835 3.216981 3.074387 3.484304 10 O 3.135712 2.439748 2.891828 3.266057 4.190204 11 O 3.477650 2.315234 4.461391 4.171710 4.330594 12 C 4.774183 3.676223 5.233822 5.219110 5.707289 13 H 4.934110 4.054592 4.981845 5.079079 5.938160 14 H 5.457341 4.307526 6.196829 6.035040 6.290466 15 H 5.160049 4.017606 5.427161 5.605818 6.109022 16 C 3.833958 4.600871 1.479725 2.446776 4.521215 17 O 4.402337 5.323412 2.435436 2.935505 4.939585 18 O 4.803314 5.363203 2.322760 3.576479 5.558752 19 C 6.154867 6.773057 3.681092 4.832217 6.857561 20 H 6.446942 7.028254 4.035471 5.077616 7.199275 21 H 6.788515 7.274763 4.315888 5.573145 7.535103 22 H 6.416117 7.204946 4.041225 5.054343 6.971461 6 7 8 9 10 6 H 0.000000 7 H 4.087365 0.000000 8 H 4.214594 3.127793 0.000000 9 C 2.164139 2.848976 3.973743 0.000000 10 O 3.225917 2.227477 4.249408 1.209140 0.000000 11 O 2.520634 4.177706 4.898633 1.379258 2.262250 12 C 3.930584 4.826900 5.946729 2.409280 2.677990 13 H 4.537556 4.680532 5.712004 2.734401 2.754576 14 H 4.342829 5.853753 6.681794 3.257608 3.722989 15 H 4.245164 4.811092 6.461020 2.664964 2.596481 16 C 5.673941 2.195509 2.673250 4.524285 4.035093 17 O 6.377198 3.338822 2.675469 5.374247 5.033584 18 O 6.421066 2.424325 3.999481 5.030879 4.240095 19 C 7.843141 3.876260 5.040881 6.406515 5.585527 20 H 8.121225 4.346879 5.161696 6.569113 5.790652 21 H 8.316534 4.246481 5.927084 6.780052 5.823126 22 H 8.255861 4.389239 5.115360 7.040945 6.318941 11 12 13 14 15 11 O 0.000000 12 C 1.453164 0.000000 13 H 2.087769 1.094400 0.000000 14 H 1.999950 1.095152 1.815187 0.000000 15 H 2.096626 1.094855 1.801162 1.816628 0.000000 16 C 5.673920 6.253611 5.789033 7.233373 6.459410 17 O 6.410764 7.018652 6.468828 7.929212 7.357491 18 O 6.211909 6.572332 6.087228 7.623986 6.575347 19 C 7.520043 7.762866 7.157549 8.802621 7.773917 20 H 7.547372 7.688184 6.957973 8.680771 7.798486 21 H 7.896649 8.014750 7.437579 9.081431 7.883321 22 H 8.210952 8.591981 8.027740 9.621944 8.640943 16 17 18 19 20 16 C 0.000000 17 O 1.211209 0.000000 18 O 1.376706 2.263210 0.000000 19 C 2.406325 2.677785 1.452750 0.000000 20 H 2.694582 2.674570 2.091788 1.094516 0.000000 21 H 3.255929 3.726494 1.998930 1.095280 1.815454 22 H 2.698335 2.673153 2.091897 1.094357 1.801258 21 22 21 H 0.000000 22 H 1.816155 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 -0.984103 2.105366 -0.238733 2 6 0 -2.087491 1.380597 -0.452025 3 6 0 0.969871 0.571185 -0.295849 4 6 0 0.321912 1.621182 0.221270 5 1 0 -1.017726 3.196088 -0.386389 6 1 0 -3.033338 1.850226 -0.747920 7 1 0 0.559156 -0.068670 -1.091984 8 1 0 0.768829 2.216764 1.033085 9 6 0 -2.178827 -0.088049 -0.304748 10 8 0 -1.447750 -0.958942 -0.715953 11 8 0 -3.335018 -0.379327 0.388602 12 6 0 -3.610797 -1.785651 0.629189 13 1 0 -2.853475 -2.191272 1.307161 14 1 0 -4.602755 -1.756767 1.092379 15 1 0 -3.614806 -2.332997 -0.319022 16 6 0 2.307331 0.191251 0.210545 17 8 0 2.947188 0.666011 1.122802 18 8 0 2.787669 -0.852703 -0.547582 19 6 0 4.097686 -1.366680 -0.186799 20 1 0 4.074358 -1.742982 0.840731 21 1 0 4.244273 -2.171353 -0.915258 22 1 0 4.845280 -0.574545 -0.292831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654969 0.4221452 0.3632762 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 403.0253926472 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000295 0.000192 -0.000046 Ang= -0.04 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) = -0.224984905414 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 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 0.000017579 0.000049017 0.000043789 2 6 -0.000003954 0.000026667 -0.000038653 3 6 0.000009569 0.000008625 0.000075576 4 6 0.000071874 -0.000009023 -0.000003968 5 1 0.000007147 -0.000027417 -0.000009654 6 1 0.000015269 0.000001443 0.000003552 7 1 -0.000000356 -0.000007399 -0.000028702 8 1 -0.000028537 -0.000000427 -0.000047807 9 6 -0.000284439 -0.000141929 0.000117804 10 8 0.000108502 0.000028932 -0.000046582 11 8 0.000144896 0.000109295 -0.000052425 12 6 -0.000029897 -0.000069376 -0.000025853 13 1 0.000003497 0.000009174 0.000022324 14 1 0.000012303 -0.000006518 0.000000745 15 1 -0.000006265 0.000013909 0.000000518 16 6 -0.000138879 0.000117578 0.000036376 17 8 0.000034065 -0.000033597 0.000008724 18 8 0.000022108 -0.000060267 -0.000056997 19 6 0.000049469 -0.000020589 -0.000069447 20 1 0.000005624 0.000003970 0.000024102 21 1 -0.000008987 0.000004822 0.000019263 22 1 -0.000000588 0.000003113 0.000027316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284439 RMS 0.000061500 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 0.000145792 RMS 0.000034733 Search for a local minimum. Step number 34 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.19D-06 DEPred=-1.38D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.3784D-01 3.2062D-01 Trust test= 8.62D-01 RLast= 1.07D-01 DXMaxT set to 2.38D-01 ITU= 1 0 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00090 0.00130 0.00425 0.00990 Eigenvalues --- 0.01890 0.01959 0.02063 0.02091 0.02248 Eigenvalues --- 0.02516 0.02982 0.03656 0.05166 0.05913 Eigenvalues --- 0.10304 0.10481 0.10862 0.10930 0.14818 Eigenvalues --- 0.15547 0.15674 0.15925 0.15995 0.16012 Eigenvalues --- 0.16030 0.16096 0.16142 0.16365 0.20945 Eigenvalues --- 0.21843 0.21960 0.23723 0.24499 0.24961 Eigenvalues --- 0.25066 0.25236 0.25793 0.28741 0.32624 Eigenvalues --- 0.33798 0.34032 0.34127 0.34181 0.34240 Eigenvalues --- 0.34274 0.34326 0.34503 0.34677 0.35588 Eigenvalues --- 0.36090 0.37828 0.39227 0.40569 0.49595 Eigenvalues --- 0.53623 0.61568 0.78223 0.99938 1.02553 Eigenvalue 1 is 6.49D-05 Eigenvector: D25 D23 D24 D30 D28 1 0.48419 0.48363 0.46998 0.32317 0.32178 D29 A17 D22 A19 D21 1 0.31247 -0.03102 0.02970 0.02760 0.02200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.52753301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96483 -0.67391 -3.18539 3.73099 -0.83651 Iteration 1 RMS(Cart)= 0.01483632 RMS(Int)= 0.00021129 Iteration 2 RMS(Cart)= 0.00021714 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52704 0.00005 0.00009 0.00000 0.00009 2.52713 R2 2.77198 0.00001 0.00008 -0.00005 0.00003 2.77202 R3 2.08094 -0.00003 -0.00012 0.00002 -0.00009 2.08085 R4 2.07245 -0.00001 -0.00005 0.00001 -0.00005 2.07240 R5 2.79459 0.00004 0.00005 0.00008 0.00014 2.79473 R6 2.52811 -0.00005 -0.00003 -0.00008 -0.00010 2.52801 R7 2.08036 0.00003 0.00017 0.00002 0.00018 2.08054 R8 2.79627 -0.00004 -0.00015 -0.00004 -0.00020 2.79608 R9 2.08170 -0.00005 -0.00019 0.00000 -0.00019 2.08152 R10 2.28494 0.00009 0.00017 0.00003 0.00020 2.28514 R11 2.60642 -0.00015 -0.00040 -0.00017 -0.00057 2.60585 R12 2.74608 0.00005 0.00025 -0.00001 0.00025 2.74633 R13 2.06812 0.00001 -0.00005 0.00001 -0.00005 2.06807 R14 2.06954 -0.00001 -0.00003 -0.00004 -0.00007 2.06947 R15 2.06898 -0.00001 0.00013 0.00003 0.00016 2.06914 R16 2.28885 0.00001 -0.00001 0.00000 -0.00001 2.28884 R17 2.60160 0.00011 0.00037 0.00001 0.00038 2.60198 R18 2.74530 0.00005 0.00009 0.00004 0.00014 2.74544 R19 2.06834 0.00002 -0.00001 0.00001 0.00000 2.06834 R20 2.06978 -0.00002 -0.00015 0.00000 -0.00015 2.06963 R21 2.06804 0.00001 0.00008 0.00004 0.00012 2.06815 A1 2.22151 0.00002 0.00031 -0.00002 0.00029 2.22180 A2 2.08318 -0.00001 -0.00028 0.00006 -0.00022 2.08296 A3 1.97815 0.00000 -0.00002 -0.00004 -0.00007 1.97808 A4 2.12066 0.00000 -0.00021 0.00005 -0.00016 2.12050 A5 2.18135 0.00000 0.00021 -0.00006 0.00014 2.18150 A6 1.98109 0.00001 0.00001 0.00001 0.00002 1.98110 A7 2.15918 -0.00001 -0.00002 -0.00005 -0.00007 2.15911 A8 2.10251 0.00003 0.00025 -0.00001 0.00024 2.10275 A9 2.02135 -0.00002 -0.00022 0.00006 -0.00017 2.02118 A10 2.17618 0.00001 0.00020 -0.00004 0.00016 2.17634 A11 1.99748 -0.00003 -0.00042 0.00008 -0.00035 1.99714 A12 2.10912 0.00002 0.00022 -0.00004 0.00018 2.10931 A13 2.27062 -0.00013 -0.00076 -0.00013 -0.00089 2.26973 A14 1.88764 0.00008 0.00044 0.00005 0.00048 1.88812 A15 2.12432 0.00005 0.00030 0.00009 0.00039 2.12471 A16 2.03386 0.00002 0.00032 0.00005 0.00037 2.03423 A17 1.90702 -0.00002 -0.00214 -0.00013 -0.00227 1.90474 A18 1.78892 0.00002 0.00042 -0.00003 0.00038 1.78930 A19 1.91891 -0.00002 0.00153 0.00010 0.00162 1.92053 A20 1.95471 -0.00001 -0.00016 -0.00001 -0.00017 1.95454 A21 1.93239 0.00002 0.00025 0.00010 0.00035 1.93274 A22 1.95645 0.00000 0.00008 -0.00003 0.00005 1.95650 A23 2.25829 0.00005 0.00047 -0.00001 0.00046 2.25874 A24 1.89822 -0.00001 -0.00011 -0.00002 -0.00013 1.89809 A25 2.12666 -0.00004 -0.00036 0.00003 -0.00032 2.12633 A26 2.03325 0.00001 -0.00014 0.00009 -0.00005 2.03320 A27 1.91300 0.00000 -0.00131 -0.00002 -0.00132 1.91167 A28 1.78794 0.00001 0.00005 0.00002 0.00007 1.78801 A29 1.91332 0.00000 0.00109 0.00016 0.00126 1.91458 A30 1.95482 0.00000 0.00013 -0.00008 0.00005 1.95487 A31 1.93305 -0.00002 -0.00038 -0.00001 -0.00039 1.93265 A32 1.95618 0.00001 0.00044 -0.00007 0.00037 1.95655 D1 3.08510 0.00000 -0.00002 -0.00013 -0.00014 3.08495 D2 -0.04144 -0.00001 -0.00031 -0.00009 -0.00040 -0.04184 D3 -0.02591 0.00000 -0.00007 -0.00010 -0.00017 -0.02609 D4 3.13074 -0.00001 -0.00036 -0.00007 -0.00043 3.13030 D5 0.84935 -0.00001 -0.00129 0.00010 -0.00118 0.84816 D6 -2.32250 -0.00001 -0.00119 0.00007 -0.00112 -2.32363 D7 -2.32128 0.00000 -0.00124 0.00008 -0.00116 -2.32243 D8 0.79005 0.00000 -0.00114 0.00005 -0.00110 0.78896 D9 -0.82877 0.00001 0.00222 -0.00095 0.00127 -0.82750 D10 2.35041 0.00001 0.00270 -0.00085 0.00185 2.35226 D11 2.32682 0.00000 0.00195 -0.00092 0.00103 2.32785 D12 -0.77719 0.00000 0.00243 -0.00081 0.00161 -0.77558 D13 -0.05558 0.00001 0.00087 -0.00020 0.00067 -0.05491 D14 3.11810 0.00001 0.00078 -0.00016 0.00062 3.11871 D15 3.10491 0.00001 0.00076 -0.00020 0.00056 3.10547 D16 -0.00460 0.00001 0.00067 -0.00016 0.00050 -0.00409 D17 0.06670 0.00002 0.00301 -0.00057 0.00244 0.06914 D18 -3.06814 -0.00001 0.00275 -0.00044 0.00231 -3.06583 D19 -3.05743 0.00001 0.00290 -0.00057 0.00233 -3.05509 D20 0.09091 -0.00001 0.00264 -0.00044 0.00220 0.09312 D21 3.13474 -0.00001 0.00115 -0.00010 0.00105 3.13579 D22 0.02694 0.00000 0.00161 0.00000 0.00161 0.02855 D23 1.15937 0.00001 0.02982 0.00187 0.03168 1.19106 D24 -3.04795 0.00000 0.02889 0.00178 0.03067 -3.01728 D25 -0.96471 0.00000 0.02991 0.00177 0.03168 -0.93302 D26 -3.13593 0.00001 0.00111 0.00004 0.00115 -3.13478 D27 0.01180 -0.00001 0.00087 0.00016 0.00103 0.01282 D28 1.05828 -0.00001 0.01920 0.00153 0.02073 1.07901 D29 3.13643 0.00000 0.01879 0.00144 0.02023 -3.12653 D30 -1.06689 0.00002 0.01982 0.00145 0.02127 -1.04563 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.062928 0.001800 NO RMS Displacement 0.014845 0.001200 NO Predicted change in Energy=-2.144418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361251 1.811357 0.151637 2 6 0 -2.234090 0.907584 -0.306315 3 6 0 0.918561 0.837051 -0.017328 4 6 0 0.003203 1.565991 0.631038 5 1 0 -1.664119 2.867829 0.219744 6 1 0 -3.254037 1.190338 -0.593431 7 1 0 0.719400 0.303958 -0.959820 8 1 0 0.247737 2.062902 1.583175 9 6 0 -1.956280 -0.536609 -0.462192 10 8 0 -1.009736 -1.097053 -0.964415 11 8 0 -3.030680 -1.238371 0.042503 12 6 0 -2.950430 -2.687782 -0.027008 13 1 0 -2.168256 -3.036815 0.654193 14 1 0 -3.948285 -2.996820 0.301721 15 1 0 -2.739076 -3.003005 -1.054073 16 6 0 2.284621 0.687363 0.531080 17 8 0 2.741912 1.091593 1.577261 18 8 0 3.047812 -0.021722 -0.369259 19 6 0 4.427692 -0.274637 0.008445 20 1 0 4.452491 -0.877718 0.921489 21 1 0 4.812335 -0.824477 -0.857116 22 1 0 4.949437 0.675779 0.157596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337301 0.000000 3 C 2.485027 3.166654 0.000000 4 C 1.466889 2.513486 1.337764 0.000000 5 H 1.101137 2.108119 3.294009 2.154973 0.000000 6 H 2.126836 1.096666 4.226970 3.500007 2.450116 7 H 2.799410 3.084564 1.100975 2.153252 3.694045 8 H 2.168275 3.326319 2.124693 1.101490 2.482347 9 C 2.498757 1.478908 3.217072 3.075004 3.484335 10 O 3.134962 2.439407 2.890686 3.265474 4.189361 11 O 3.478469 2.315460 4.461778 4.173160 4.331257 12 C 4.774898 3.676657 5.233893 5.220303 5.707916 13 H 4.940505 4.060196 4.998622 5.089361 5.942031 14 H 5.462036 4.307266 6.203753 6.044994 6.294302 15 H 5.150749 4.013335 5.403626 5.588865 6.102855 16 C 3.834022 4.600922 1.479621 2.446804 4.521495 17 O 4.403000 5.323750 2.435593 2.936140 4.940747 18 O 4.803264 5.363401 2.322727 3.576461 5.558663 19 C 6.154976 6.773186 3.681102 4.832353 6.857835 20 H 6.451619 7.028881 4.038623 5.084510 7.206559 21 H 6.788104 7.277054 4.315946 5.572853 7.532410 22 H 6.412047 7.202222 4.037892 5.047956 6.967645 6 7 8 9 10 6 H 0.000000 7 H 4.087555 0.000000 8 H 4.214428 3.127806 0.000000 9 C 2.164195 2.848411 3.974754 0.000000 10 O 3.225937 2.225481 4.249326 1.209244 0.000000 11 O 2.520502 4.176904 4.901030 1.378958 2.262315 12 C 3.931008 4.825795 5.948947 2.409412 2.678702 13 H 4.539197 4.701528 5.719017 2.746322 2.779341 14 H 4.337691 5.854391 6.696978 3.256422 3.721193 15 H 4.249882 4.786015 6.445118 2.654468 2.575132 16 C 5.673997 2.195382 2.673557 4.524371 4.034035 17 O 6.377543 3.338818 2.676637 5.374330 5.032411 18 O 6.421265 2.424115 3.999759 5.031370 4.239605 19 C 7.843300 3.876047 5.041416 6.406654 5.584662 20 H 8.121724 4.344151 5.173493 6.565308 5.782790 21 H 8.318374 4.246884 5.926848 6.786234 5.829436 22 H 8.253835 4.390909 5.105131 7.038675 6.317720 11 12 13 14 15 11 O 0.000000 12 C 1.453294 0.000000 13 H 2.086226 1.094375 0.000000 14 H 2.000333 1.095117 1.815031 0.000000 15 H 2.097962 1.094942 1.801430 1.816700 0.000000 16 C 5.674468 6.253705 5.806270 7.243958 6.431878 17 O 6.411477 7.018556 6.481170 7.943605 7.330135 18 O 6.212717 6.572970 6.111106 7.631959 6.545616 19 C 7.520456 7.762810 7.180052 8.812109 7.741802 20 H 7.543244 7.679793 6.969034 8.686066 7.754890 21 H 7.905283 8.026301 7.477108 9.100023 7.861843 22 H 8.207282 8.588104 8.043104 9.626952 8.608996 16 17 18 19 20 16 C 0.000000 17 O 1.211202 0.000000 18 O 1.376906 2.263180 0.000000 19 C 2.406520 2.677615 1.452822 0.000000 20 H 2.702139 2.689666 2.090904 1.094518 0.000000 21 H 3.256084 3.726146 1.998989 1.095203 1.815422 22 H 2.690886 2.657351 2.092906 1.094419 1.801066 21 22 21 H 0.000000 22 H 1.816371 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 -0.984078 2.105614 -0.238669 2 6 0 -2.087633 1.380827 -0.451326 3 6 0 0.969775 0.571137 -0.295261 4 6 0 0.322284 1.621851 0.220848 5 1 0 -1.017934 3.196240 -0.386625 6 1 0 -3.033526 1.850595 -0.746763 7 1 0 0.558570 -0.069481 -1.090663 8 1 0 0.769629 2.218603 1.031434 9 6 0 -2.179057 -0.087903 -0.304212 10 8 0 -1.447024 -0.958090 -0.715518 11 8 0 -3.335666 -0.379870 0.387551 12 6 0 -3.610837 -1.786322 0.628872 13 1 0 -2.872238 -2.180558 1.333646 14 1 0 -4.616833 -1.760677 1.060838 15 1 0 -3.581599 -2.341561 -0.314394 16 6 0 2.307227 0.191204 0.210853 17 8 0 2.947155 0.664813 1.123650 18 8 0 2.787961 -0.851931 -0.548513 19 6 0 4.097549 -1.366871 -0.187255 20 1 0 4.066227 -1.763587 0.832356 21 1 0 4.253906 -2.156285 -0.930121 22 1 0 4.843013 -0.569900 -0.270166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653351 0.4221269 0.3632530 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 403.0210768556 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000107 -0.000023 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224985418764 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001548 -0.000005325 0.000003435 2 6 0.000003945 0.000008487 -0.000002417 3 6 0.000015381 -0.000004328 0.000003674 4 6 -0.000011892 0.000006509 -0.000000518 5 1 -0.000000819 0.000000916 -0.000001466 6 1 0.000003086 0.000000207 -0.000000543 7 1 -0.000001949 -0.000003361 -0.000008438 8 1 0.000000888 0.000001728 0.000001034 9 6 -0.000058183 -0.000021236 0.000026153 10 8 0.000022156 0.000001259 -0.000009727 11 8 0.000030672 0.000022616 -0.000013785 12 6 -0.000000268 -0.000011193 0.000001008 13 1 -0.000000255 0.000001878 0.000003075 14 1 0.000002081 -0.000000261 -0.000001705 15 1 -0.000004243 0.000001659 -0.000001770 16 6 0.000003612 0.000006739 0.000007847 17 8 0.000000710 -0.000004686 -0.000005884 18 8 0.000013647 -0.000006730 0.000005654 19 6 -0.000015852 0.000003781 -0.000005662 20 1 -0.000001983 -0.000000883 -0.000000734 21 1 0.000000735 0.000001063 0.000000951 22 1 0.000000079 0.000001163 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058183 RMS 0.000011255 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 0.000034110 RMS 0.000006300 Search for a local minimum. Step number 35 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -5.13D-07 DEPred=-2.14D-07 R= 2.39D+00 Trust test= 2.39D+00 RLast= 6.56D-02 DXMaxT set to 2.38D-01 ITU= 0 1 0 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00089 0.00126 0.00427 0.00990 Eigenvalues --- 0.01882 0.01958 0.02063 0.02088 0.02250 Eigenvalues --- 0.02496 0.02881 0.03754 0.05166 0.05834 Eigenvalues --- 0.09884 0.10425 0.10791 0.10920 0.14346 Eigenvalues --- 0.14871 0.15554 0.15900 0.15928 0.16002 Eigenvalues --- 0.16013 0.16082 0.16102 0.16409 0.18802 Eigenvalues --- 0.20953 0.21883 0.22174 0.24088 0.24681 Eigenvalues --- 0.25006 0.25127 0.25804 0.26301 0.33130 Eigenvalues --- 0.33710 0.34036 0.34108 0.34171 0.34193 Eigenvalues --- 0.34276 0.34325 0.34393 0.34718 0.35048 Eigenvalues --- 0.36405 0.37593 0.38525 0.40583 0.46421 Eigenvalues --- 0.49820 0.60282 0.78315 0.99907 1.00346 Eigenvalue 1 is 9.28D-05 Eigenvector: D25 D23 D24 D30 D28 1 0.48328 0.48302 0.46950 0.32416 0.32315 D29 A17 D22 A19 D21 1 0.31374 -0.03126 0.02829 0.02722 0.02085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.59499562D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09887 -0.08926 -0.32913 0.83717 -0.51765 Iteration 1 RMS(Cart)= 0.00077416 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52713 0.00000 0.00001 -0.00002 -0.00001 2.52712 R2 2.77202 0.00000 0.00001 -0.00001 0.00000 2.77202 R3 2.08085 0.00000 0.00000 0.00001 0.00000 2.08085 R4 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R5 2.79473 0.00000 0.00002 0.00000 0.00002 2.79475 R6 2.52801 0.00002 0.00000 0.00002 0.00002 2.52803 R7 2.08054 0.00001 0.00003 0.00001 0.00004 2.08058 R8 2.79608 0.00000 -0.00002 0.00001 -0.00001 2.79607 R9 2.08152 0.00000 -0.00001 0.00001 0.00000 2.08151 R10 2.28514 0.00002 0.00003 0.00001 0.00004 2.28518 R11 2.60585 -0.00003 -0.00008 -0.00004 -0.00013 2.60573 R12 2.74633 0.00001 0.00003 0.00001 0.00004 2.74637 R13 2.06807 0.00000 0.00002 0.00000 0.00001 2.06808 R14 2.06947 0.00000 -0.00001 0.00000 -0.00001 2.06946 R15 2.06914 0.00000 -0.00001 0.00000 -0.00001 2.06913 R16 2.28884 -0.00001 0.00000 -0.00001 -0.00001 2.28883 R17 2.60198 0.00000 0.00004 -0.00002 0.00002 2.60200 R18 2.74544 -0.00002 0.00000 -0.00005 -0.00005 2.74539 R19 2.06834 0.00000 0.00002 -0.00001 0.00001 2.06835 R20 2.06963 0.00000 -0.00002 0.00001 -0.00001 2.06962 R21 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A1 2.22180 0.00000 0.00003 -0.00001 0.00003 2.22182 A2 2.08296 0.00000 -0.00002 0.00000 -0.00002 2.08294 A3 1.97808 0.00000 -0.00001 0.00001 -0.00001 1.97807 A4 2.12050 0.00000 -0.00002 0.00002 0.00000 2.12050 A5 2.18150 0.00000 0.00002 -0.00002 0.00000 2.18149 A6 1.98110 0.00000 0.00000 0.00001 0.00001 1.98111 A7 2.15911 0.00000 -0.00001 -0.00001 -0.00003 2.15908 A8 2.10275 0.00001 0.00003 0.00001 0.00004 2.10279 A9 2.02118 0.00000 -0.00002 0.00000 -0.00002 2.02117 A10 2.17634 0.00000 0.00002 0.00000 0.00002 2.17636 A11 1.99714 0.00000 -0.00003 0.00001 -0.00002 1.99711 A12 2.10931 0.00000 0.00002 -0.00001 0.00000 2.10931 A13 2.26973 -0.00002 -0.00012 -0.00004 -0.00017 2.26956 A14 1.88812 0.00001 0.00008 0.00002 0.00010 1.88822 A15 2.12471 0.00001 0.00005 0.00002 0.00007 2.12478 A16 2.03423 0.00001 0.00003 0.00001 0.00004 2.03427 A17 1.90474 0.00000 0.00007 -0.00002 0.00005 1.90480 A18 1.78930 0.00000 0.00003 -0.00001 0.00001 1.78931 A19 1.92053 0.00000 -0.00014 0.00002 -0.00012 1.92041 A20 1.95454 0.00000 -0.00001 0.00001 0.00000 1.95454 A21 1.93274 0.00001 0.00004 0.00002 0.00006 1.93280 A22 1.95650 0.00000 0.00001 -0.00002 -0.00001 1.95649 A23 2.25874 0.00001 0.00006 0.00000 0.00006 2.25880 A24 1.89809 0.00000 -0.00002 -0.00001 -0.00003 1.89806 A25 2.12633 0.00000 -0.00004 0.00001 -0.00003 2.12631 A26 2.03320 0.00000 0.00000 -0.00001 -0.00001 2.03319 A27 1.91167 0.00000 0.00006 -0.00003 0.00003 1.91170 A28 1.78801 0.00000 0.00002 0.00001 0.00003 1.78803 A29 1.91458 0.00000 -0.00008 0.00002 -0.00006 1.91452 A30 1.95487 0.00000 0.00001 0.00000 0.00001 1.95487 A31 1.93265 0.00000 -0.00004 0.00003 -0.00001 1.93264 A32 1.95655 0.00000 0.00003 -0.00002 0.00001 1.95656 D1 3.08495 0.00000 -0.00005 0.00014 0.00009 3.08504 D2 -0.04184 0.00000 -0.00006 0.00004 -0.00002 -0.04186 D3 -0.02609 0.00000 -0.00003 0.00004 0.00000 -0.02608 D4 3.13030 0.00000 -0.00005 -0.00005 -0.00010 3.13020 D5 0.84816 0.00000 -0.00016 0.00012 -0.00004 0.84812 D6 -2.32363 0.00000 -0.00014 0.00009 -0.00005 -2.32368 D7 -2.32243 0.00000 -0.00018 0.00021 0.00004 -2.32240 D8 0.78896 0.00000 -0.00016 0.00019 0.00003 0.78899 D9 -0.82750 0.00000 -0.00002 -0.00030 -0.00032 -0.82782 D10 2.35226 0.00000 -0.00005 -0.00033 -0.00037 2.35189 D11 2.32785 0.00000 -0.00004 -0.00038 -0.00042 2.32743 D12 -0.77558 0.00000 -0.00006 -0.00041 -0.00047 -0.77605 D13 -0.05491 0.00000 0.00005 0.00002 0.00007 -0.05484 D14 3.11871 0.00000 0.00003 0.00005 0.00007 3.11879 D15 3.10547 0.00000 0.00005 -0.00002 0.00003 3.10550 D16 -0.00409 0.00000 0.00003 0.00000 0.00004 -0.00406 D17 0.06914 0.00000 0.00014 0.00010 0.00024 0.06939 D18 -3.06583 0.00000 0.00007 0.00011 0.00018 -3.06565 D19 -3.05509 0.00000 0.00014 0.00007 0.00021 -3.05488 D20 0.09312 0.00000 0.00007 0.00007 0.00014 0.09326 D21 3.13579 0.00000 -0.00016 0.00000 -0.00016 3.13563 D22 0.02855 0.00000 -0.00017 -0.00003 -0.00020 0.02835 D23 1.19106 0.00000 -0.00178 0.00030 -0.00149 1.18957 D24 -3.01728 0.00000 -0.00175 0.00029 -0.00146 -3.01874 D25 -0.93302 0.00000 -0.00179 0.00027 -0.00152 -0.93455 D26 -3.13478 0.00000 -0.00004 -0.00003 -0.00007 -3.13486 D27 0.01282 0.00000 -0.00011 -0.00002 -0.00013 0.01269 D28 1.07901 0.00000 -0.00119 0.00042 -0.00077 1.07824 D29 -3.12653 0.00000 -0.00114 0.00041 -0.00074 -3.12726 D30 -1.04563 0.00000 -0.00113 0.00040 -0.00073 -1.04636 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.241385D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361280 1.811385 0.151579 2 6 0 -2.234127 0.907663 -0.306443 3 6 0 0.918533 0.836993 -0.017207 4 6 0 0.003137 1.565986 0.631067 5 1 0 -1.664099 2.867879 0.219604 6 1 0 -3.254012 1.190480 -0.593693 7 1 0 0.719416 0.303921 -0.959746 8 1 0 0.247611 2.062931 1.583201 9 6 0 -1.956355 -0.536545 -0.462352 10 8 0 -1.009845 -1.096834 -0.964856 11 8 0 -3.030481 -1.238374 0.042653 12 6 0 -2.950260 -2.687799 -0.027044 13 1 0 -2.166792 -3.036852 0.652671 14 1 0 -3.947476 -2.996923 0.303516 15 1 0 -2.740846 -3.002861 -1.054550 16 6 0 2.284545 0.687220 0.531279 17 8 0 2.741800 1.091198 1.577567 18 8 0 3.047777 -0.021725 -0.369153 19 6 0 4.427634 -0.274632 0.008539 20 1 0 4.452469 -0.877170 0.921947 21 1 0 4.812125 -0.825023 -0.856731 22 1 0 4.949486 0.675821 0.157078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337295 0.000000 3 C 2.485050 3.166688 0.000000 4 C 1.466889 2.513497 1.337774 0.000000 5 H 1.101138 2.108104 3.294019 2.154971 0.000000 6 H 2.126826 1.096660 4.226987 3.500009 2.450090 7 H 2.799426 3.084595 1.100996 2.153265 3.694034 8 H 2.168260 3.326323 2.124704 1.101490 2.482332 9 C 2.498759 1.478918 3.217101 3.075030 3.484333 10 O 3.134912 2.439341 2.890738 3.265535 4.189265 11 O 3.478380 2.315496 4.461551 4.172950 4.331238 12 C 4.774874 3.676718 5.233719 5.220188 5.707942 13 H 4.940177 4.060004 4.997464 5.088731 5.941893 14 H 5.461805 4.307366 6.203210 6.044400 6.294184 15 H 5.151205 4.013555 5.404777 5.589733 6.103150 16 C 3.834053 4.600954 1.479615 2.446837 4.521527 17 O 4.403110 5.323818 2.435617 2.936250 4.940911 18 O 4.803253 5.363413 2.322702 3.576464 5.558616 19 C 6.154954 6.773190 3.681055 4.832348 6.857779 20 H 6.451471 7.028879 4.038450 5.084307 7.206322 21 H 6.788098 7.276998 4.315920 5.572866 7.532430 22 H 6.412122 7.202285 4.037937 5.048111 6.967677 6 7 8 9 10 6 H 0.000000 7 H 4.087555 0.000000 8 H 4.214428 3.127826 0.000000 9 C 2.164204 2.848426 3.974799 0.000000 10 O 3.225811 2.225417 4.249460 1.209263 0.000000 11 O 2.520761 4.176746 4.900795 1.378891 2.262317 12 C 3.931209 4.825644 5.948841 2.409406 2.678782 13 H 4.539362 4.700091 5.718655 2.745742 2.778235 14 H 4.338228 5.854168 6.696154 3.256467 3.721396 15 H 4.249687 4.787192 6.445995 2.654965 2.576305 16 C 5.674015 2.195383 2.673616 4.524394 4.034138 17 O 6.377617 3.338833 2.676803 5.374335 5.032518 18 O 6.421246 2.424069 3.999800 5.031407 4.239695 19 C 7.843272 3.875975 5.041463 6.406688 5.584773 20 H 8.121712 4.344127 5.173227 6.565466 5.783179 21 H 8.318294 4.246811 5.926916 6.786095 5.829314 22 H 8.253842 4.390798 5.105441 7.038762 6.317806 11 12 13 14 15 11 O 0.000000 12 C 1.453316 0.000000 13 H 2.086290 1.094383 0.000000 14 H 2.000356 1.095111 1.815031 0.000000 15 H 2.097894 1.094937 1.801471 1.816683 0.000000 16 C 5.674167 6.253452 5.804985 7.243126 6.433203 17 O 6.411092 7.018202 6.480009 7.942440 7.331355 18 O 6.212490 6.572780 6.109570 7.631372 6.547143 19 C 7.520202 7.762601 7.178525 8.811376 7.743416 20 H 7.543088 7.679803 6.967881 8.685327 7.756861 21 H 7.904823 8.025768 7.475010 9.099118 7.863172 22 H 8.207138 8.588005 8.041827 9.626341 8.610572 16 17 18 19 20 16 C 0.000000 17 O 1.211198 0.000000 18 O 1.376918 2.263170 0.000000 19 C 2.406501 2.677569 1.452797 0.000000 20 H 2.701820 2.688996 2.090906 1.094524 0.000000 21 H 3.256088 3.726118 1.998986 1.095197 1.815426 22 H 2.691109 2.657857 2.092843 1.094420 1.801064 21 22 21 H 0.000000 22 H 1.816373 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 -0.984145 2.105628 -0.238663 2 6 0 -2.087697 1.380857 -0.451359 3 6 0 0.969736 0.571149 -0.295183 4 6 0 0.322214 1.621881 0.220877 5 1 0 -1.017988 3.196248 -0.386684 6 1 0 -3.033552 1.850627 -0.746889 7 1 0 0.558551 -0.069464 -1.090629 8 1 0 0.769536 2.218676 1.031445 9 6 0 -2.179125 -0.087888 -0.304292 10 8 0 -1.447114 -0.957952 -0.715955 11 8 0 -3.335415 -0.379964 0.387826 12 6 0 -3.610593 -1.786470 0.628959 13 1 0 -2.870850 -2.181343 1.332187 14 1 0 -4.615794 -1.760735 1.062750 15 1 0 -3.583267 -2.341134 -0.314697 16 6 0 2.307163 0.191184 0.210956 17 8 0 2.947039 0.664583 1.123892 18 8 0 2.787945 -0.851824 -0.548573 19 6 0 4.097542 -1.366730 -0.187400 20 1 0 4.066478 -1.762887 0.832442 21 1 0 4.253631 -2.156553 -0.929877 22 1 0 4.843038 -0.569853 -0.270942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652180 0.4221382 0.3632698 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 403.0217940494 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000008 -0.000009 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) = -0.224985426542 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9943 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 0.000004179 0.000000499 -0.000001992 2 6 -0.000003131 0.000002592 -0.000003472 3 6 0.000000277 0.000003007 0.000002112 4 6 -0.000001856 -0.000001514 -0.000001940 5 1 -0.000000704 0.000000826 0.000001315 6 1 0.000000306 -0.000000349 0.000001278 7 1 -0.000001309 -0.000000627 -0.000000574 8 1 0.000001936 -0.000000311 0.000001373 9 6 -0.000006563 -0.000008270 0.000006407 10 8 0.000002327 -0.000000255 -0.000001572 11 8 -0.000000311 0.000003503 -0.000002796 12 6 0.000007541 -0.000001453 0.000000317 13 1 -0.000001134 -0.000000112 -0.000001335 14 1 -0.000000427 0.000002900 -0.000000345 15 1 -0.000001246 0.000000052 0.000000693 16 6 0.000002581 -0.000000425 0.000002310 17 8 -0.000001453 0.000000535 -0.000002290 18 8 -0.000000041 -0.000002271 0.000000375 19 6 -0.000005923 0.000003252 0.000003618 20 1 0.000001038 -0.000001500 -0.000001340 21 1 0.000001303 0.000000195 -0.000001352 22 1 0.000002610 -0.000000278 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008270 RMS 0.000002582 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 0.000007203 RMS 0.000001734 Search for a local minimum. Step number 36 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -7.78D-09 DEPred=-5.24D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.06D-03 DXMaxT set to 2.38D-01 ITU= 0 0 1 0 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00091 0.00132 0.00438 0.00907 Eigenvalues --- 0.01864 0.01963 0.02065 0.02091 0.02274 Eigenvalues --- 0.02550 0.02918 0.03840 0.05193 0.05885 Eigenvalues --- 0.09981 0.10385 0.10809 0.10900 0.13468 Eigenvalues --- 0.15049 0.15550 0.15751 0.15935 0.16005 Eigenvalues --- 0.16019 0.16070 0.16178 0.16568 0.17505 Eigenvalues --- 0.20941 0.21873 0.22168 0.24341 0.24753 Eigenvalues --- 0.25052 0.25270 0.26057 0.26304 0.33619 Eigenvalues --- 0.33725 0.33899 0.34065 0.34163 0.34190 Eigenvalues --- 0.34241 0.34284 0.34345 0.34747 0.35032 Eigenvalues --- 0.36724 0.37824 0.38503 0.40714 0.43961 Eigenvalues --- 0.49292 0.61493 0.78591 0.98735 1.00167 Eigenvalue 1 is 7.49D-05 Eigenvector: D25 D23 D24 D30 D28 1 0.48330 0.48288 0.46950 0.32399 0.32332 D29 A17 D22 A19 D21 1 0.31383 -0.03102 0.02927 0.02756 0.02186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.33452666D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98353 0.06374 -0.06001 0.05416 -0.04142 Iteration 1 RMS(Cart)= 0.00112024 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52712 0.00000 0.00000 0.00001 0.00001 2.52713 R2 2.77202 0.00000 0.00000 0.00000 0.00000 2.77202 R3 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 R4 2.07239 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.79475 0.00000 0.00000 0.00001 0.00002 2.79477 R6 2.52803 0.00000 0.00000 0.00000 0.00000 2.52803 R7 2.08058 0.00000 0.00000 0.00001 0.00001 2.08059 R8 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R9 2.08151 0.00000 0.00000 0.00001 0.00000 2.08152 R10 2.28518 0.00000 0.00000 0.00001 0.00001 2.28518 R11 2.60573 -0.00001 -0.00001 -0.00002 -0.00003 2.60570 R12 2.74637 0.00000 0.00000 0.00000 0.00000 2.74637 R13 2.06808 0.00000 -0.00001 -0.00001 -0.00001 2.06807 R14 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R15 2.06913 0.00000 0.00001 0.00000 0.00001 2.06914 R16 2.28883 0.00000 0.00000 0.00000 0.00000 2.28883 R17 2.60200 0.00000 0.00001 0.00000 0.00000 2.60200 R18 2.74539 0.00000 0.00001 -0.00001 -0.00001 2.74538 R19 2.06835 0.00000 -0.00001 0.00000 -0.00001 2.06834 R20 2.06962 0.00000 0.00000 0.00000 0.00000 2.06963 R21 2.06815 0.00000 0.00001 0.00000 0.00001 2.06816 A1 2.22182 0.00000 0.00001 0.00001 0.00001 2.22183 A2 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A3 1.97807 0.00000 0.00000 -0.00001 -0.00001 1.97806 A4 2.12050 0.00000 0.00000 0.00001 0.00000 2.12050 A5 2.18149 0.00000 0.00000 -0.00001 -0.00001 2.18149 A6 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A7 2.15908 0.00000 0.00000 -0.00001 -0.00001 2.15907 A8 2.10279 0.00000 0.00000 0.00000 0.00001 2.10280 A9 2.02117 0.00000 0.00000 0.00001 0.00001 2.02117 A10 2.17636 0.00000 0.00000 0.00000 0.00001 2.17637 A11 1.99711 0.00000 0.00000 0.00001 0.00001 1.99712 A12 2.10931 0.00000 0.00000 -0.00002 -0.00001 2.10930 A13 2.26956 0.00000 -0.00001 -0.00002 -0.00003 2.26954 A14 1.88822 0.00000 0.00000 0.00001 0.00001 1.88823 A15 2.12478 0.00000 0.00001 0.00001 0.00001 2.12480 A16 2.03427 -0.00001 0.00001 -0.00002 -0.00001 2.03426 A17 1.90480 0.00000 -0.00015 0.00001 -0.00014 1.90466 A18 1.78931 -0.00001 0.00001 -0.00003 -0.00002 1.78929 A19 1.92041 0.00000 0.00014 0.00001 0.00014 1.92056 A20 1.95454 0.00000 -0.00001 0.00001 0.00000 1.95454 A21 1.93280 0.00000 0.00001 0.00001 0.00002 1.93282 A22 1.95649 0.00000 0.00000 0.00000 -0.00001 1.95648 A23 2.25880 0.00000 0.00000 0.00000 0.00000 2.25881 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89805 A25 2.12631 0.00000 0.00000 0.00000 0.00000 2.12631 A26 2.03319 0.00000 0.00000 0.00000 -0.00001 2.03319 A27 1.91170 0.00000 -0.00009 0.00001 -0.00009 1.91161 A28 1.78803 0.00000 0.00000 -0.00001 -0.00001 1.78802 A29 1.91452 0.00000 0.00010 0.00002 0.00012 1.91464 A30 1.95487 0.00000 0.00000 -0.00001 -0.00001 1.95486 A31 1.93264 0.00000 -0.00001 0.00001 0.00000 1.93264 A32 1.95656 0.00000 0.00001 -0.00002 -0.00001 1.95656 D1 3.08504 0.00000 0.00000 -0.00007 -0.00007 3.08497 D2 -0.04186 0.00000 0.00000 -0.00003 -0.00003 -0.04189 D3 -0.02608 0.00000 0.00000 -0.00002 -0.00002 -0.02610 D4 3.13020 0.00000 0.00000 0.00002 0.00002 3.13022 D5 0.84812 0.00000 -0.00002 -0.00001 -0.00003 0.84809 D6 -2.32368 0.00000 -0.00002 -0.00001 -0.00003 -2.32370 D7 -2.32240 0.00000 -0.00002 -0.00006 -0.00008 -2.32247 D8 0.78899 0.00000 -0.00002 -0.00005 -0.00007 0.78892 D9 -0.82782 0.00000 0.00004 0.00005 0.00010 -0.82773 D10 2.35189 0.00000 0.00009 0.00007 0.00016 2.35204 D11 2.32743 0.00000 0.00004 0.00009 0.00013 2.32756 D12 -0.77605 0.00000 0.00009 0.00010 0.00019 -0.77586 D13 -0.05484 0.00000 0.00001 -0.00005 -0.00004 -0.05488 D14 3.11879 0.00000 0.00001 -0.00005 -0.00004 3.11875 D15 3.10550 0.00000 0.00001 -0.00001 -0.00001 3.10549 D16 -0.00406 0.00000 0.00001 -0.00002 -0.00001 -0.00407 D17 0.06939 0.00000 0.00004 -0.00021 -0.00017 0.06921 D18 -3.06565 0.00000 0.00006 -0.00019 -0.00012 -3.06578 D19 -3.05488 0.00000 0.00004 -0.00018 -0.00014 -3.05503 D20 0.09326 0.00000 0.00006 -0.00015 -0.00009 0.09317 D21 3.13563 0.00000 0.00011 0.00000 0.00011 3.13574 D22 0.02835 0.00000 0.00015 0.00002 0.00016 0.02852 D23 1.18957 0.00000 0.00239 0.00001 0.00241 1.19198 D24 -3.01874 0.00000 0.00232 0.00001 0.00234 -3.01640 D25 -0.93455 0.00000 0.00239 -0.00001 0.00238 -0.93216 D26 -3.13486 0.00000 0.00008 0.00000 0.00008 -3.13478 D27 0.01269 0.00000 0.00010 0.00002 0.00012 0.01282 D28 1.07824 0.00000 0.00158 0.00018 0.00176 1.08000 D29 -3.12726 0.00000 0.00153 0.00016 0.00169 -3.12557 D30 -1.04636 0.00000 0.00159 0.00015 0.00173 -1.04463 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004960 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-1.771795D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361293 1.811422 0.151565 2 6 0 -2.234167 0.907662 -0.306341 3 6 0 0.918524 0.837042 -0.017297 4 6 0 0.003164 1.566082 0.630974 5 1 0 -1.664137 2.867910 0.219590 6 1 0 -3.254093 1.190438 -0.593477 7 1 0 0.719327 0.303853 -0.959759 8 1 0 0.247711 2.063112 1.583047 9 6 0 -1.956373 -0.536553 -0.462216 10 8 0 -1.009836 -1.096812 -0.964715 11 8 0 -3.030503 -1.238392 0.042720 12 6 0 -2.950182 -2.687820 -0.026841 13 1 0 -2.168423 -3.036795 0.654866 14 1 0 -3.948223 -2.996888 0.301268 15 1 0 -2.738221 -3.003001 -1.053795 16 6 0 2.284582 0.687341 0.531097 17 8 0 2.741960 1.091562 1.577237 18 8 0 3.047707 -0.021816 -0.369259 19 6 0 4.427559 -0.274768 0.008406 20 1 0 4.452292 -0.878665 0.920913 21 1 0 4.812449 -0.823772 -0.857570 22 1 0 4.949136 0.675596 0.158513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337299 0.000000 3 C 2.485055 3.166702 0.000000 4 C 1.466890 2.513509 1.337774 0.000000 5 H 1.101140 2.108106 3.294037 2.154968 0.000000 6 H 2.126829 1.096658 4.227009 3.500016 2.450092 7 H 2.799426 3.084586 1.101001 2.153263 3.694070 8 H 2.168267 3.326345 2.124697 1.101492 2.482312 9 C 2.498766 1.478926 3.217103 3.075048 3.484341 10 O 3.134873 2.439336 2.890669 3.265486 4.189238 11 O 3.478430 2.315501 4.461597 4.173039 4.331277 12 C 4.774891 3.676723 5.233702 5.220217 5.707958 13 H 4.940646 4.060417 4.998766 5.089483 5.942164 14 H 5.462093 4.307283 6.203687 6.045069 6.294409 15 H 5.150485 4.013233 5.402966 5.588395 6.102685 16 C 3.834059 4.600972 1.479615 2.446841 4.521538 17 O 4.403115 5.323864 2.435618 2.936254 4.940881 18 O 4.803260 5.363403 2.322700 3.576469 5.558663 19 C 6.154957 6.773168 3.681047 4.832349 6.857827 20 H 6.451840 7.028930 4.038738 5.084840 7.206898 21 H 6.788055 7.277123 4.315902 5.572826 7.532261 22 H 6.411838 7.202069 4.037673 5.047656 6.967450 6 7 8 9 10 6 H 0.000000 7 H 4.087574 0.000000 8 H 4.214433 3.127822 0.000000 9 C 2.164210 2.848368 3.974838 0.000000 10 O 3.225837 2.225285 4.249427 1.209267 0.000000 11 O 2.520706 4.176687 4.900941 1.378875 2.262315 12 C 3.931199 4.825531 5.948917 2.409390 2.678779 13 H 4.539443 4.701707 5.719114 2.746643 2.780090 14 H 4.337751 5.854153 6.697194 3.256321 3.721172 15 H 4.250053 4.785266 6.444705 2.654170 2.574647 16 C 5.674037 2.195390 2.673610 4.524410 4.034085 17 O 6.377650 3.338843 2.676793 5.374426 5.032541 18 O 6.421255 2.424068 3.999800 5.031343 4.239557 19 C 7.843269 3.875968 5.041459 6.406606 5.584621 20 H 8.121757 4.343996 5.174068 6.565141 5.782562 21 H 8.318407 4.246837 5.926850 6.786439 5.829668 22 H 8.253698 4.390901 5.104694 7.038513 6.317628 11 12 13 14 15 11 O 0.000000 12 C 1.453318 0.000000 13 H 2.086183 1.094375 0.000000 14 H 2.000341 1.095109 1.815024 0.000000 15 H 2.098003 1.094943 1.801481 1.816684 0.000000 16 C 5.674248 6.253460 5.806355 7.243909 6.431101 17 O 6.411300 7.018353 6.481201 7.943681 7.329404 18 O 6.212441 6.572633 6.111214 7.631756 6.544694 19 C 7.520136 7.762418 7.180089 8.811892 7.740797 20 H 7.542735 7.679057 6.968657 8.685591 7.753435 21 H 7.905336 8.026408 7.477801 9.100259 7.861308 22 H 8.206790 8.587558 8.042876 9.626553 8.607975 16 17 18 19 20 16 C 0.000000 17 O 1.211197 0.000000 18 O 1.376919 2.263170 0.000000 19 C 2.406494 2.677561 1.452793 0.000000 20 H 2.702461 2.690315 2.090835 1.094520 0.000000 21 H 3.256067 3.726086 1.998973 1.095199 1.815414 22 H 2.690503 2.656583 2.092931 1.094425 1.801065 21 22 21 H 0.000000 22 H 1.816374 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 -0.984150 2.105649 -0.238635 2 6 0 -2.087715 1.380878 -0.451287 3 6 0 0.969735 0.571168 -0.295186 4 6 0 0.322232 1.621918 0.220861 5 1 0 -1.018012 3.196275 -0.386619 6 1 0 -3.033594 1.850651 -0.746726 7 1 0 0.558492 -0.069494 -1.090569 8 1 0 0.769597 2.218736 1.031390 9 6 0 -2.179126 -0.087878 -0.304239 10 8 0 -1.447061 -0.957904 -0.715897 11 8 0 -3.335463 -0.380000 0.387747 12 6 0 -3.610542 -1.786515 0.628949 13 1 0 -2.872272 -2.180510 1.334202 14 1 0 -4.616787 -1.761018 1.060325 15 1 0 -3.580683 -2.341798 -0.314274 16 6 0 2.307189 0.191226 0.210899 17 8 0 2.947183 0.664765 1.123679 18 8 0 2.787864 -0.851915 -0.548517 19 6 0 4.097425 -1.366879 -0.187313 20 1 0 4.065800 -1.764509 0.831934 21 1 0 4.254199 -2.155604 -0.930814 22 1 0 4.842789 -0.569704 -0.269230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651935 0.4221460 0.3632672 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 403.0221324098 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 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) = -0.224985428076 A.U. after 8 cycles NFock= 7 Conv=0.10D-07 -V/T= 0.9943 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 0.000001187 -0.000002158 0.000000736 2 6 0.000001162 -0.000000192 0.000001162 3 6 -0.000001332 0.000000461 0.000001913 4 6 -0.000001503 -0.000001483 -0.000003220 5 1 -0.000000515 0.000000328 -0.000000024 6 1 0.000000407 0.000000311 -0.000000554 7 1 0.000000396 0.000001008 -0.000000138 8 1 0.000000826 0.000000462 0.000000424 9 6 0.000001315 0.000005811 -0.000000113 10 8 0.000001164 -0.000001112 -0.000000185 11 8 -0.000000914 -0.000000877 -0.000001351 12 6 -0.000000314 -0.000001529 0.000002643 13 1 0.000000203 0.000000343 -0.000000776 14 1 -0.000001246 -0.000001788 0.000000231 15 1 -0.000000607 0.000000449 -0.000000357 16 6 0.000000768 0.000000379 -0.000001192 17 8 -0.000001225 0.000000655 -0.000000080 18 8 -0.000000907 -0.000000892 0.000003048 19 6 -0.000001673 0.000000874 0.000000366 20 1 -0.000000511 -0.000001001 -0.000000897 21 1 0.000002427 -0.000000188 -0.000001102 22 1 0.000000891 0.000000141 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000001344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004116 RMS 0.000001168 Search for a local minimum. Step number 37 out of a maximum of 93 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 19 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.53D-09 DEPred=-1.77D-09 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.12D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 1 0 0 0 0 0 0 1 0 1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00092 0.00132 0.00437 0.00679 Eigenvalues --- 0.01896 0.01962 0.02076 0.02095 0.02352 Eigenvalues --- 0.02572 0.02912 0.03830 0.05225 0.05870 Eigenvalues --- 0.09980 0.10246 0.10807 0.10888 0.13623 Eigenvalues --- 0.15299 0.15362 0.15620 0.15933 0.15968 Eigenvalues --- 0.16047 0.16086 0.16156 0.16815 0.17910 Eigenvalues --- 0.20960 0.21878 0.22139 0.24343 0.24585 Eigenvalues --- 0.25013 0.25284 0.26161 0.27463 0.33440 Eigenvalues --- 0.33665 0.33943 0.34063 0.34138 0.34183 Eigenvalues --- 0.34221 0.34291 0.34347 0.34720 0.35041 Eigenvalues --- 0.36757 0.37782 0.39188 0.40813 0.46126 Eigenvalues --- 0.49757 0.62087 0.78529 0.98382 1.00080 Eigenvalue 1 is 7.37D-05 Eigenvector: D25 D23 D24 D30 D28 1 0.47680 0.47538 0.46287 0.33330 0.33282 D29 A17 D22 A19 D21 1 0.32330 -0.03122 0.02944 0.02679 0.02306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.25857866D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90226 0.16480 -0.06399 -0.01449 0.01143 Iteration 1 RMS(Cart)= 0.00028467 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R2 2.77202 0.00000 0.00000 -0.00001 -0.00001 2.77201 R3 2.08085 0.00000 0.00000 0.00000 0.00000 2.08086 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.79477 0.00000 0.00000 0.00000 0.00000 2.79477 R6 2.52803 0.00000 0.00000 0.00000 0.00000 2.52802 R7 2.08059 0.00000 0.00000 0.00000 0.00000 2.08059 R8 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R9 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 R10 2.28518 0.00000 0.00000 0.00000 0.00000 2.28519 R11 2.60570 0.00000 -0.00001 0.00000 -0.00001 2.60569 R12 2.74637 0.00000 0.00000 0.00001 0.00001 2.74638 R13 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 R14 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R15 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R16 2.28883 0.00000 0.00000 0.00000 0.00000 2.28883 R17 2.60200 0.00000 0.00000 0.00000 0.00000 2.60200 R18 2.74538 0.00000 0.00000 0.00000 -0.00001 2.74538 R19 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R20 2.06963 0.00000 0.00000 0.00001 0.00001 2.06963 R21 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A1 2.22183 0.00000 0.00000 0.00000 0.00000 2.22183 A2 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A3 1.97806 0.00000 0.00000 0.00000 0.00000 1.97807 A4 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A5 2.18149 0.00000 0.00000 -0.00001 -0.00001 2.18148 A6 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A7 2.15907 0.00000 0.00000 0.00000 0.00000 2.15907 A8 2.10280 0.00000 0.00000 0.00000 0.00000 2.10280 A9 2.02117 0.00000 0.00000 0.00000 0.00000 2.02117 A10 2.17637 0.00000 0.00000 0.00000 0.00000 2.17637 A11 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A12 2.10930 0.00000 0.00000 -0.00001 -0.00001 2.10929 A13 2.26954 0.00000 -0.00001 -0.00001 -0.00001 2.26952 A14 1.88823 0.00000 0.00001 0.00001 0.00001 1.88824 A15 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A16 2.03426 0.00000 0.00000 0.00001 0.00001 2.03427 A17 1.90466 0.00000 0.00005 -0.00001 0.00004 1.90469 A18 1.78929 0.00000 0.00000 0.00000 0.00000 1.78930 A19 1.92056 0.00000 -0.00005 0.00001 -0.00004 1.92051 A20 1.95454 0.00000 0.00000 0.00000 0.00001 1.95455 A21 1.93282 0.00000 0.00000 0.00000 0.00001 1.93282 A22 1.95648 0.00000 0.00000 -0.00001 -0.00001 1.95647 A23 2.25881 0.00000 0.00000 0.00000 0.00000 2.25881 A24 1.89805 0.00000 0.00000 0.00000 -0.00001 1.89805 A25 2.12631 0.00000 0.00000 0.00001 0.00001 2.12632 A26 2.03319 0.00000 0.00000 0.00001 0.00002 2.03320 A27 1.91161 0.00000 0.00003 -0.00001 0.00002 1.91163 A28 1.78802 0.00000 0.00000 0.00001 0.00001 1.78804 A29 1.91464 0.00000 -0.00004 0.00002 -0.00001 1.91463 A30 1.95486 0.00000 0.00000 -0.00001 -0.00001 1.95485 A31 1.93264 0.00000 0.00000 0.00001 0.00001 1.93265 A32 1.95656 0.00000 0.00000 -0.00002 -0.00002 1.95654 D1 3.08497 0.00000 0.00002 0.00002 0.00003 3.08501 D2 -0.04189 0.00000 0.00000 0.00001 0.00002 -0.04188 D3 -0.02610 0.00000 0.00000 0.00001 0.00002 -0.02608 D4 3.13022 0.00000 -0.00001 0.00001 0.00000 3.13022 D5 0.84809 0.00000 0.00000 0.00004 0.00004 0.84813 D6 -2.32370 0.00000 0.00000 0.00004 0.00004 -2.32366 D7 -2.32247 0.00000 0.00001 0.00005 0.00006 -2.32242 D8 0.78892 0.00000 0.00001 0.00004 0.00006 0.78897 D9 -0.82773 0.00000 -0.00005 0.00000 -0.00005 -0.82778 D10 2.35204 0.00000 -0.00006 -0.00001 -0.00007 2.35197 D11 2.32756 0.00000 -0.00006 -0.00001 -0.00006 2.32749 D12 -0.77586 0.00000 -0.00008 -0.00001 -0.00009 -0.77594 D13 -0.05488 0.00000 0.00001 0.00001 0.00002 -0.05486 D14 3.11875 0.00000 0.00001 0.00001 0.00002 3.11877 D15 3.10549 0.00000 0.00000 0.00000 0.00000 3.10549 D16 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D17 0.06921 0.00000 0.00002 -0.00002 0.00000 0.06921 D18 -3.06578 0.00000 0.00001 -0.00001 0.00000 -3.06578 D19 -3.05503 0.00000 0.00002 -0.00003 -0.00001 -3.05504 D20 0.09317 0.00000 0.00000 -0.00002 -0.00002 0.09315 D21 3.13574 0.00000 -0.00005 0.00002 -0.00002 3.13571 D22 0.02852 0.00000 -0.00006 0.00002 -0.00004 0.02847 D23 1.19198 0.00000 -0.00083 0.00014 -0.00069 1.19129 D24 -3.01640 0.00000 -0.00081 0.00014 -0.00066 -3.01707 D25 -0.93216 0.00000 -0.00083 0.00014 -0.00069 -0.93285 D26 -3.13478 0.00000 -0.00003 0.00001 -0.00002 -3.13480 D27 0.01282 0.00000 -0.00004 0.00002 -0.00002 0.01279 D28 1.08000 0.00000 -0.00055 0.00031 -0.00023 1.07976 D29 -3.12557 0.00000 -0.00053 0.00030 -0.00023 -3.12580 D30 -1.04463 0.00000 -0.00055 0.00030 -0.00025 -1.04488 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-6.050737D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3373 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4669 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1011 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4789 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3378 -DE/DX = 0.0 ! ! R7 R(3,7) 1.101 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4796 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1015 -DE/DX = 0.0 ! ! R10 R(9,10) 1.2093 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3789 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4533 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0944 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(16,17) 1.2112 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3769 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4528 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0945 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.3016 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.3435 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.3347 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4959 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.9901 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.5093 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.7058 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.4815 -DE/DX = 0.0 ! ! A9 A(7,3,16) 115.8047 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.6968 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.4266 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.8538 -DE/DX = 0.0 ! ! A13 A(2,9,10) 130.0348 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.1876 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.7419 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5547 -DE/DX = 0.0 ! ! A17 A(11,12,13) 109.1287 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.5188 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.0397 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.9869 -DE/DX = 0.0 ! ! A21 A(13,12,15) 110.7423 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0981 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.4201 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.7504 -DE/DX = 0.0 ! ! A25 A(17,16,18) 121.8285 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.4931 -DE/DX = 0.0 ! ! A27 A(18,19,20) 109.5274 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.4461 -DE/DX = 0.0 ! ! A29 A(18,19,22) 109.7008 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0052 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.7323 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.1024 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 176.756 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -2.4003 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -1.4954 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.3483 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 48.5921 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -133.1384 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -133.068 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 45.2016 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -47.4253 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 134.7621 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 133.3592 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -44.4534 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -3.1442 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 178.6911 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) 177.9317 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -0.233 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 3.9656 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -175.6561 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -175.0402 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 5.3381 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) 179.6646 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 1.6339 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 68.2953 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -172.8272 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -53.409 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -179.6097 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 0.7343 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 61.8793 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -179.082 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) -59.8529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361293 1.811422 0.151565 2 6 0 -2.234167 0.907662 -0.306341 3 6 0 0.918524 0.837042 -0.017297 4 6 0 0.003164 1.566082 0.630974 5 1 0 -1.664137 2.867910 0.219590 6 1 0 -3.254093 1.190438 -0.593477 7 1 0 0.719327 0.303853 -0.959759 8 1 0 0.247711 2.063112 1.583047 9 6 0 -1.956373 -0.536553 -0.462216 10 8 0 -1.009836 -1.096812 -0.964715 11 8 0 -3.030503 -1.238392 0.042720 12 6 0 -2.950182 -2.687820 -0.026841 13 1 0 -2.168423 -3.036795 0.654866 14 1 0 -3.948223 -2.996888 0.301268 15 1 0 -2.738221 -3.003001 -1.053795 16 6 0 2.284582 0.687341 0.531097 17 8 0 2.741960 1.091562 1.577237 18 8 0 3.047707 -0.021816 -0.369259 19 6 0 4.427559 -0.274768 0.008406 20 1 0 4.452292 -0.878665 0.920913 21 1 0 4.812449 -0.823772 -0.857570 22 1 0 4.949136 0.675596 0.158513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337299 0.000000 3 C 2.485055 3.166702 0.000000 4 C 1.466890 2.513509 1.337774 0.000000 5 H 1.101140 2.108106 3.294037 2.154968 0.000000 6 H 2.126829 1.096658 4.227009 3.500016 2.450092 7 H 2.799426 3.084586 1.101001 2.153263 3.694070 8 H 2.168267 3.326345 2.124697 1.101492 2.482312 9 C 2.498766 1.478926 3.217103 3.075048 3.484341 10 O 3.134873 2.439336 2.890669 3.265486 4.189238 11 O 3.478430 2.315501 4.461597 4.173039 4.331277 12 C 4.774891 3.676723 5.233702 5.220217 5.707958 13 H 4.940646 4.060417 4.998766 5.089483 5.942164 14 H 5.462093 4.307283 6.203687 6.045069 6.294409 15 H 5.150485 4.013233 5.402966 5.588395 6.102685 16 C 3.834059 4.600972 1.479615 2.446841 4.521538 17 O 4.403115 5.323864 2.435618 2.936254 4.940881 18 O 4.803260 5.363403 2.322700 3.576469 5.558663 19 C 6.154957 6.773168 3.681047 4.832349 6.857827 20 H 6.451840 7.028930 4.038738 5.084840 7.206898 21 H 6.788055 7.277123 4.315902 5.572826 7.532261 22 H 6.411838 7.202069 4.037673 5.047656 6.967450 6 7 8 9 10 6 H 0.000000 7 H 4.087574 0.000000 8 H 4.214433 3.127822 0.000000 9 C 2.164210 2.848368 3.974838 0.000000 10 O 3.225837 2.225285 4.249427 1.209267 0.000000 11 O 2.520706 4.176687 4.900941 1.378875 2.262315 12 C 3.931199 4.825531 5.948917 2.409390 2.678779 13 H 4.539443 4.701707 5.719114 2.746643 2.780090 14 H 4.337751 5.854153 6.697194 3.256321 3.721172 15 H 4.250053 4.785266 6.444705 2.654170 2.574647 16 C 5.674037 2.195390 2.673610 4.524410 4.034085 17 O 6.377650 3.338843 2.676793 5.374426 5.032541 18 O 6.421255 2.424068 3.999800 5.031343 4.239557 19 C 7.843269 3.875968 5.041459 6.406606 5.584621 20 H 8.121757 4.343996 5.174068 6.565141 5.782562 21 H 8.318407 4.246837 5.926850 6.786439 5.829668 22 H 8.253698 4.390901 5.104694 7.038513 6.317628 11 12 13 14 15 11 O 0.000000 12 C 1.453318 0.000000 13 H 2.086183 1.094375 0.000000 14 H 2.000341 1.095109 1.815024 0.000000 15 H 2.098003 1.094943 1.801481 1.816684 0.000000 16 C 5.674248 6.253460 5.806355 7.243909 6.431101 17 O 6.411300 7.018353 6.481201 7.943681 7.329404 18 O 6.212441 6.572633 6.111214 7.631756 6.544694 19 C 7.520136 7.762418 7.180089 8.811892 7.740797 20 H 7.542735 7.679057 6.968657 8.685591 7.753435 21 H 7.905336 8.026408 7.477801 9.100259 7.861308 22 H 8.206790 8.587558 8.042876 9.626553 8.607975 16 17 18 19 20 16 C 0.000000 17 O 1.211197 0.000000 18 O 1.376919 2.263170 0.000000 19 C 2.406494 2.677561 1.452793 0.000000 20 H 2.702461 2.690315 2.090835 1.094520 0.000000 21 H 3.256067 3.726086 1.998973 1.095199 1.815414 22 H 2.690503 2.656583 2.092931 1.094425 1.801065 21 22 21 H 0.000000 22 H 1.816374 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 -0.984150 2.105649 -0.238635 2 6 0 -2.087715 1.380878 -0.451287 3 6 0 0.969735 0.571168 -0.295186 4 6 0 0.322232 1.621918 0.220861 5 1 0 -1.018012 3.196275 -0.386619 6 1 0 -3.033594 1.850651 -0.746726 7 1 0 0.558492 -0.069494 -1.090569 8 1 0 0.769597 2.218736 1.031390 9 6 0 -2.179126 -0.087878 -0.304239 10 8 0 -1.447061 -0.957904 -0.715897 11 8 0 -3.335463 -0.380000 0.387747 12 6 0 -3.610542 -1.786515 0.628949 13 1 0 -2.872272 -2.180510 1.334202 14 1 0 -4.616787 -1.761018 1.060325 15 1 0 -3.580683 -2.341798 -0.314274 16 6 0 2.307189 0.191226 0.210899 17 8 0 2.947183 0.664765 1.123679 18 8 0 2.787864 -0.851915 -0.548517 19 6 0 4.097425 -1.366879 -0.187313 20 1 0 4.065800 -1.764509 0.831934 21 1 0 4.254199 -2.155604 -0.930814 22 1 0 4.842789 -0.569704 -0.269230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651935 0.4221460 0.3632672 ********************************************************************** 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 -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68289 -0.64340 -0.62415 Alpha occ. eigenvalues -- -0.61690 -0.61099 -0.60486 -0.58216 -0.54981 Alpha occ. eigenvalues -- -0.53628 -0.52798 -0.52667 -0.50920 -0.49680 Alpha occ. eigenvalues -- -0.48041 -0.47216 -0.44099 -0.42222 -0.41483 Alpha occ. eigenvalues -- -0.41323 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00150 0.03103 0.04600 0.04856 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12432 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18847 0.18858 0.19098 0.19394 Alpha virt. eigenvalues -- 0.19570 0.19625 0.20474 0.20975 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 1 1 C 1S 0.04728 0.00331 -0.03918 -0.03583 0.49214 2 1PX -0.01058 0.00787 -0.01154 -0.00861 -0.00265 3 1PY -0.03522 -0.00268 0.01013 0.00699 -0.10314 4 1PZ -0.00239 0.00196 0.00399 -0.00386 0.00943 5 2 C 1S 0.11330 -0.00254 0.01780 -0.02018 0.40417 6 1PX 0.01771 0.00146 -0.05414 -0.00874 0.12517 7 1PY -0.09351 0.00054 -0.02461 -0.00294 0.03871 8 1PZ 0.00321 0.00016 0.01906 -0.00299 0.03523 9 3 C 1S 0.02922 0.11983 -0.03935 -0.00361 0.33495 10 1PX -0.01376 0.08232 0.01297 0.02966 -0.06772 11 1PY 0.00329 -0.00113 -0.00691 -0.05484 0.09428 12 1PZ 0.00066 0.05196 -0.00148 -0.03377 0.04212 13 4 C 1S 0.03415 0.05600 -0.04524 -0.06305 0.44851 14 1PX -0.01241 0.03660 0.00560 -0.00689 -0.06230 15 1PY -0.01071 -0.02455 0.00838 0.00537 -0.04458 16 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 17 5 H 1S 0.00807 0.00097 -0.01222 -0.01268 0.17333 18 6 H 1S 0.02957 -0.00138 0.02360 -0.00605 0.13512 19 7 H 1S 0.02189 0.02674 -0.02354 0.02033 0.12153 20 8 H 1S 0.00828 0.03100 -0.01377 -0.03015 0.15303 21 9 C 1S 0.50054 -0.00660 0.07596 -0.00476 0.11094 22 1PX 0.12398 0.00071 -0.31348 0.00495 -0.02541 23 1PY -0.23347 0.00268 0.04178 -0.00948 0.18787 24 1PZ -0.06692 0.00011 0.18164 -0.00402 0.02829 25 10 O 1S 0.64683 -0.00603 -0.33907 0.01341 -0.16438 26 1PX -0.21260 0.00335 0.00672 -0.00089 0.03676 27 1PY 0.23235 -0.00213 -0.09854 0.00128 0.01886 28 1PZ 0.12082 -0.00149 -0.00331 0.00043 -0.01112 29 11 O 1S 0.25521 -0.00639 0.76209 -0.01008 0.01187 30 1PX 0.13203 -0.00231 0.11343 -0.00262 0.03873 31 1PY -0.06017 0.00096 -0.10887 -0.00127 0.07530 32 1PZ -0.07518 0.00143 -0.06080 0.00127 -0.02195 33 12 C 1S 0.10099 -0.00208 0.24815 -0.00115 -0.06685 34 1PX 0.04431 -0.00076 0.04773 -0.00044 -0.00259 35 1PY 0.05682 -0.00133 0.16304 -0.00165 -0.01181 36 1PZ -0.02990 0.00056 -0.03731 0.00028 0.00347 37 13 H 1S 0.04488 -0.00084 0.08941 -0.00034 -0.02681 38 14 H 1S 0.02394 -0.00055 0.08573 -0.00034 -0.02716 39 15 H 1S 0.05033 -0.00094 0.08962 -0.00025 -0.02849 40 16 C 1S 0.00869 0.50367 -0.00394 0.06139 0.07971 41 1PX -0.00462 0.18356 0.01345 0.02532 -0.11403 42 1PY 0.00147 0.06187 -0.00435 -0.26371 0.00071 43 1PZ -0.00084 0.18411 0.00414 -0.25465 -0.07734 44 17 O 1S 0.00277 0.63877 0.00866 -0.34490 -0.12226 45 1PX -0.00246 -0.16652 0.00173 0.09076 -0.01245 46 1PY -0.00059 -0.14105 -0.00277 -0.00843 0.01915 47 1PZ -0.00206 -0.25655 -0.00177 0.05190 0.01051 48 18 O 1S 0.00180 0.26774 0.01232 0.75842 0.03438 49 1PX -0.00202 0.03001 0.00617 0.07734 -0.04499 50 1PY 0.00189 0.10312 -0.00094 0.07188 0.03100 51 1PZ 0.00081 0.12723 0.00306 0.12842 0.00158 52 19 C 1S -0.00060 0.10548 0.00787 0.24865 -0.03262 53 1PX -0.00004 -0.06197 -0.00346 -0.15457 0.00176 54 1PY 0.00017 0.05098 0.00182 0.07267 -0.00107 55 1PZ 0.00019 0.01033 -0.00052 -0.03021 0.00017 56 20 H 1S -0.00014 0.04889 0.00304 0.08966 -0.01395 57 21 H 1S -0.00031 0.02528 0.00277 0.08620 -0.01339 58 22 H 1S -0.00016 0.04978 0.00307 0.08964 -0.01407 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.18074 0.24809 -0.18545 -0.24458 0.19074 2 1PX 0.17710 0.06988 0.16425 -0.17059 -0.18596 3 1PY 0.03398 0.01816 -0.00172 -0.09584 0.08097 4 1PZ 0.03129 0.01812 0.04301 -0.05593 -0.06775 5 2 C 1S -0.38322 -0.06541 -0.22223 0.25075 0.05981 6 1PX -0.01339 0.12024 -0.06879 -0.10572 0.08752 7 1PY 0.01666 0.14644 -0.11200 -0.13757 0.26633 8 1PZ -0.01724 -0.00016 0.00747 -0.02667 -0.01455 9 3 C 1S 0.43729 -0.09366 0.18591 0.22680 0.05147 10 1PX 0.04485 -0.12590 -0.08379 0.09677 0.17956 11 1PY 0.03890 0.09848 0.11660 -0.07889 -0.16425 12 1PZ 0.05500 0.00571 0.04890 0.00573 -0.03533 13 4 C 1S 0.26344 0.19305 0.23435 -0.19001 -0.24847 14 1PX 0.14405 -0.08925 0.10239 0.14243 -0.03936 15 1PY -0.11393 0.06252 -0.07292 -0.16126 0.01227 16 1PZ -0.02733 -0.01455 -0.00728 -0.01569 -0.02431 17 5 H 1S -0.06835 0.11605 -0.08809 -0.15309 0.13799 18 6 H 1S -0.15768 -0.04764 -0.09325 0.13008 0.05099 19 7 H 1S 0.15135 -0.04586 0.04236 0.10043 0.05235 20 8 H 1S 0.10444 0.07899 0.10114 -0.10605 -0.12554 21 9 C 1S -0.20226 -0.22385 0.06867 0.17920 -0.25507 22 1PX 0.03834 0.10838 -0.08760 0.02488 0.03716 23 1PY -0.17507 -0.10048 -0.04126 0.18443 -0.10273 24 1PZ -0.00973 -0.04257 0.05238 -0.04469 -0.01101 25 10 O 1S 0.10440 0.09770 -0.01662 -0.15092 0.22529 26 1PX 0.01641 0.03011 -0.02090 -0.01155 0.08598 27 1PY -0.04897 -0.04686 0.00295 0.08227 -0.10275 28 1PZ -0.00067 -0.01033 0.01472 -0.00314 -0.04308 29 11 O 1S 0.04666 -0.04668 0.12005 -0.22997 0.23492 30 1PX -0.09001 -0.16662 0.11646 0.01081 -0.14333 31 1PY -0.15608 -0.24820 0.16377 -0.02949 -0.04528 32 1PZ 0.06306 0.11671 -0.07764 -0.01317 0.08830 33 12 C 1S 0.19707 0.40528 -0.35695 0.30600 -0.19080 34 1PX -0.00188 -0.02106 0.02707 -0.02728 -0.00343 35 1PY 0.03635 0.01800 0.02645 -0.11935 0.15925 36 1PZ -0.00084 0.01217 -0.01728 0.02092 -0.00706 37 13 H 1S 0.07949 0.17354 -0.16103 0.16005 -0.12435 38 14 H 1S 0.08750 0.19254 -0.17651 0.15777 -0.08825 39 15 H 1S 0.07834 0.16975 -0.15825 0.16086 -0.12910 40 16 C 1S 0.21439 -0.20486 -0.10305 0.14197 0.24613 41 1PX -0.19908 0.08033 -0.06140 -0.14848 -0.09420 42 1PY 0.00536 0.05132 0.10086 0.05835 -0.01088 43 1PZ -0.13137 0.10584 0.06086 -0.03417 -0.07068 44 17 O 1S -0.18135 0.09478 -0.00674 -0.12127 -0.18183 45 1PX -0.04831 0.03490 -0.00417 -0.05578 -0.06212 46 1PY 0.02065 0.01235 0.03305 0.00216 -0.04995 47 1PZ -0.01247 0.03549 0.03001 -0.03279 -0.09055 48 18 O 1S -0.01916 -0.02587 -0.11684 -0.20089 -0.25029 49 1PX -0.16284 0.21960 0.21429 0.03041 -0.06904 50 1PY 0.10990 -0.16493 -0.16817 -0.00706 0.12231 51 1PZ 0.00309 -0.02240 -0.02916 0.01625 0.08300 52 19 C 1S -0.19336 0.33867 0.43058 0.27633 0.21308 53 1PX 0.02849 -0.01512 0.02439 0.09394 0.14935 54 1PY -0.00634 -0.00971 -0.03128 -0.04083 -0.03483 55 1PZ 0.01311 -0.02092 -0.01626 0.02254 0.06692 56 20 H 1S -0.07867 0.14253 0.18996 0.14330 0.13784 57 21 H 1S -0.08474 0.15983 0.21214 0.14205 0.10146 58 22 H 1S -0.07877 0.14251 0.18978 0.14292 0.13815 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68289 -0.64340 -0.62415 1 1 C 1S 0.14147 0.19051 0.00172 0.06815 -0.04619 2 1PX 0.18863 -0.02869 -0.15899 -0.05059 -0.14392 3 1PY 0.13320 0.09334 0.24359 -0.04949 -0.21972 4 1PZ 0.08921 -0.06540 -0.03327 0.01292 0.04088 5 2 C 1S -0.19194 -0.18059 0.07505 -0.06664 0.05701 6 1PX 0.02732 0.17951 -0.21727 0.26457 0.11731 7 1PY -0.06697 0.11695 0.25538 -0.09683 0.09187 8 1PZ 0.05348 0.04544 -0.05446 0.07443 0.13941 9 3 C 1S -0.23806 0.22799 -0.00519 -0.05905 -0.03022 10 1PX 0.14615 -0.05328 0.21658 0.20514 -0.10154 11 1PY -0.00965 -0.18238 0.07996 -0.04317 0.08833 12 1PZ 0.06088 -0.20938 0.17380 0.13016 0.10586 13 4 C 1S 0.09451 -0.22461 -0.00095 -0.08909 0.02310 14 1PX -0.12013 -0.12970 0.22342 -0.02172 0.02471 15 1PY 0.24804 -0.11370 0.07244 0.04873 -0.15094 16 1PZ 0.10081 -0.21940 0.15173 0.07795 0.01195 17 5 H 1S 0.13453 0.15201 0.15935 0.00142 -0.17097 18 6 H 1S -0.12665 -0.15854 0.22399 -0.21822 -0.03680 19 7 H 1S -0.16763 0.25443 -0.15545 -0.11453 -0.06838 20 8 H 1S 0.13282 -0.26947 0.14996 0.00579 -0.03304 21 9 C 1S 0.16086 0.04940 -0.07203 0.11448 -0.09287 22 1PX -0.09566 -0.08944 -0.20371 0.23670 0.03596 23 1PY -0.09301 -0.20753 -0.15673 0.00438 -0.01715 24 1PZ 0.07185 0.15607 0.01108 0.02450 0.34849 25 10 O 1S -0.17004 -0.13176 0.11008 -0.26387 0.17652 26 1PX -0.15857 -0.10062 -0.11237 -0.07237 0.21729 27 1PY 0.02557 -0.03255 -0.20731 0.28493 -0.22938 28 1PZ 0.08866 0.14767 -0.02727 0.16453 0.21472 29 11 O 1S -0.18586 -0.13993 -0.09353 0.00533 -0.01057 30 1PX 0.23375 0.30917 0.14011 -0.04769 0.30266 31 1PY 0.04602 -0.00223 0.05849 -0.20367 0.12274 32 1PZ -0.13124 -0.11618 -0.16901 0.19777 0.23837 33 12 C 1S 0.07217 0.01609 0.02380 -0.05093 0.02179 34 1PX 0.05781 0.13812 0.05663 0.02466 0.20187 35 1PY -0.15360 -0.13605 -0.13642 0.20561 -0.12564 36 1PZ -0.02224 -0.04095 -0.06915 0.07558 0.20622 37 13 H 1S 0.08087 0.07828 0.03892 -0.03371 0.21646 38 14 H 1S -0.00252 -0.08192 -0.03811 -0.02009 -0.05786 39 15 H 1S 0.09165 0.07310 0.09484 -0.13691 -0.05783 40 16 C 1S 0.21798 -0.07607 0.04151 0.11712 0.02407 41 1PX 0.07243 -0.09043 -0.19037 -0.18814 0.07503 42 1PY -0.09068 0.02038 0.19172 0.18341 -0.02990 43 1PZ -0.05465 -0.02918 0.04378 0.08732 0.11611 44 17 O 1S -0.23127 0.19405 -0.06465 -0.15187 -0.16878 45 1PX -0.03544 0.05749 -0.17334 -0.26290 -0.07779 46 1PY -0.11079 0.07215 0.11806 0.06176 -0.13650 47 1PZ -0.14294 0.12097 -0.01316 -0.09211 -0.10784 48 18 O 1S -0.20906 0.05732 0.12381 0.08011 -0.05688 49 1PX -0.09838 -0.03506 0.10566 0.10369 0.13793 50 1PY 0.22902 -0.09063 -0.20092 -0.21705 -0.04147 51 1PZ 0.16664 -0.10970 -0.15522 -0.13440 0.15050 52 19 C 1S 0.09608 0.01251 -0.03091 -0.02047 -0.03950 53 1PX 0.14741 -0.00339 -0.12436 -0.13567 -0.12409 54 1PY 0.01179 -0.05043 -0.04391 -0.07764 0.06471 55 1PZ 0.11155 -0.05080 -0.13942 -0.16011 0.05412 56 20 H 1S 0.10046 -0.00997 -0.08402 -0.08602 -0.00241 57 21 H 1S 0.01042 0.05003 0.05031 0.08151 -0.08779 58 22 H 1S 0.10357 -0.01382 -0.08173 -0.09917 -0.04918 16 17 18 19 20 O O O O O Eigenvalues -- -0.61690 -0.61099 -0.60486 -0.58216 -0.54981 1 1 C 1S 0.02542 -0.00485 0.09435 -0.00398 -0.03891 2 1PX 0.12229 -0.00268 0.16672 0.10149 0.25612 3 1PY 0.08892 0.00565 0.01327 0.43925 -0.07235 4 1PZ 0.12095 -0.00794 -0.00247 -0.08625 0.06525 5 2 C 1S -0.03317 0.00493 -0.09471 -0.04725 0.08296 6 1PX -0.05515 0.00532 0.05492 -0.31972 -0.23142 7 1PY -0.16972 -0.01332 -0.16318 0.00082 -0.09950 8 1PZ 0.10561 0.01883 0.00903 -0.12367 -0.09607 9 3 C 1S -0.03413 -0.00254 0.02180 0.09850 -0.03078 10 1PX 0.16536 0.06552 -0.02712 -0.07445 -0.05018 11 1PY -0.19884 0.09044 -0.06041 0.00767 -0.14629 12 1PZ -0.03868 -0.08747 -0.09380 -0.12549 -0.17495 13 4 C 1S -0.01058 -0.00673 -0.08344 -0.03695 0.04660 14 1PX -0.09642 0.03916 -0.18678 0.09783 -0.22057 15 1PY 0.21400 0.03806 -0.00959 0.03065 0.14351 16 1PZ 0.13842 -0.04603 -0.17330 -0.10007 -0.04120 17 5 H 1S 0.06163 0.00189 0.05332 0.31116 -0.08434 18 6 H 1S -0.04790 -0.00787 -0.12096 0.18237 0.17061 19 7 H 1S 0.05437 -0.00774 0.08191 0.11681 0.14206 20 8 H 1S 0.11518 -0.00107 -0.17820 -0.02723 -0.00257 21 9 C 1S 0.00928 0.00116 0.00321 0.07448 -0.03660 22 1PX 0.04581 0.03566 -0.11068 0.09820 -0.03952 23 1PY 0.19929 0.02365 0.13519 0.00531 0.08871 24 1PZ 0.13798 0.06624 -0.09084 0.00521 -0.07658 25 10 O 1S 0.19207 0.02241 0.14889 -0.10541 0.07169 26 1PX 0.27240 0.05333 0.10879 -0.01398 0.08154 27 1PY -0.05776 -0.00697 -0.06403 0.20196 -0.10331 28 1PZ 0.00132 0.04751 -0.20804 0.08486 -0.15976 29 11 O 1S 0.09997 0.01101 0.09130 0.01549 -0.09215 30 1PX 0.02264 0.04526 -0.12255 0.02190 0.09913 31 1PY 0.31563 0.03757 0.29171 0.03790 -0.33030 32 1PZ 0.19344 0.09726 -0.17870 0.25724 0.03673 33 12 C 1S 0.05661 0.00547 0.04981 0.00091 -0.01188 34 1PX -0.07972 0.02869 -0.21679 0.01119 0.42153 35 1PY -0.13996 -0.01011 -0.18457 0.07321 0.13713 36 1PZ 0.23728 0.09108 -0.07411 0.33023 -0.03966 37 13 H 1S 0.12982 0.05677 -0.05569 0.13173 0.13636 38 14 H 1S 0.13986 0.00938 0.13883 0.08469 -0.29499 39 15 H 1S -0.05746 -0.04461 0.12816 -0.21720 -0.02663 40 16 C 1S 0.00872 -0.00180 0.09339 -0.02769 0.04751 41 1PX -0.19441 0.17501 0.03872 0.06868 0.05589 42 1PY -0.00568 0.27680 0.12338 -0.02142 0.01173 43 1PZ -0.05189 -0.27341 0.12281 0.05013 0.05360 44 17 O 1S 0.17497 0.00743 -0.25433 -0.05516 -0.09652 45 1PX -0.02519 0.17150 -0.19552 0.02749 -0.09626 46 1PY 0.12252 0.26469 -0.09851 -0.09186 -0.08967 47 1PZ 0.18490 -0.24491 -0.25796 -0.04467 -0.14914 48 18 O 1S 0.09691 0.00439 -0.04997 -0.07603 0.00535 49 1PX -0.25128 0.21715 0.27523 0.17284 -0.04431 50 1PY -0.07748 0.35188 -0.12616 -0.04522 -0.05136 51 1PZ -0.15085 -0.34466 0.01340 0.15357 -0.09041 52 19 C 1S 0.05211 0.00269 -0.04844 -0.02922 -0.00177 53 1PX 0.10951 0.19664 -0.20366 -0.15182 0.00462 54 1PY -0.19540 0.27795 0.05814 0.09809 -0.15567 55 1PZ -0.04985 -0.27497 -0.11632 0.09142 -0.17302 56 20 H 1S 0.04325 -0.23627 -0.10907 0.01913 -0.07266 57 21 H 1S 0.15403 0.01107 -0.02167 -0.12232 0.16372 58 22 H 1S -0.01254 0.23589 -0.08564 -0.04308 -0.06765 21 22 23 24 25 O O O O O Eigenvalues -- 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1S 0.19457 0.03130 0.00681 -0.11217 0.26144 21 9 C 1S 0.01195 0.00192 0.00631 0.01886 -0.02163 22 1PX 0.10482 -0.02106 0.12785 0.14755 0.03217 23 1PY 0.08456 0.11162 -0.04133 0.22117 -0.02106 24 1PZ 0.14392 -0.08264 0.24823 0.03596 -0.11545 25 10 O 1S 0.02939 0.05748 -0.02382 0.06028 -0.06308 26 1PX 0.25092 0.05699 0.16393 0.32977 -0.03124 27 1PY 0.00967 -0.02120 0.00612 0.11343 0.20271 28 1PZ 0.18334 -0.19998 0.42796 0.00839 -0.16675 29 11 O 1S -0.03627 0.01304 -0.03305 0.06985 0.10630 30 1PX -0.00323 0.01601 -0.01379 -0.03883 -0.06413 31 1PY -0.14495 -0.04545 -0.03469 -0.00090 0.16117 32 1PZ -0.05407 -0.00021 -0.00979 0.04653 -0.00917 33 12 C 1S 0.00152 0.00621 -0.00386 0.01686 0.00306 34 1PX 0.00667 0.20151 -0.24100 0.24050 0.13743 35 1PY 0.04378 -0.01877 0.04011 -0.09624 -0.16110 36 1PZ -0.31916 -0.01912 -0.24446 -0.28190 0.00537 37 13 H 1S -0.15519 0.09564 -0.24235 0.01951 0.11823 38 14 H 1S -0.09576 -0.13961 0.09113 -0.24391 -0.09665 39 15 H 1S 0.17537 0.02532 0.12724 0.22473 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0.91017 5 2 C 1S 1.12178 6 1PX 1.08467 7 1PY 1.01156 8 1PZ 1.08841 9 3 C 1S 1.13063 10 1PX 1.00589 11 1PY 1.03876 12 1PZ 1.09691 13 4 C 1S 1.11349 14 1PX 0.97240 15 1PY 0.98670 16 1PZ 1.00903 17 5 H 1S 0.83910 18 6 H 1S 0.80381 19 7 H 1S 0.77779 20 8 H 1S 0.82560 21 9 C 1S 1.08629 22 1PX 0.72733 23 1PY 0.85475 24 1PZ 0.69174 25 10 O 1S 1.85219 26 1PX 1.55278 27 1PY 1.55782 28 1PZ 1.54552 29 11 O 1S 1.85018 30 1PX 1.50685 31 1PY 1.35916 32 1PZ 1.71267 33 12 C 1S 1.10497 34 1PX 1.12783 35 1PY 0.80301 36 1PZ 1.14146 37 13 H 1S 0.85183 38 14 H 1S 0.84225 39 15 H 1S 0.84888 40 16 C 1S 1.08908 41 1PX 0.82461 42 1PY 0.72258 43 1PZ 0.73876 44 17 O 1S 1.85278 45 1PX 1.63606 46 1PY 1.62468 47 1PZ 1.40471 48 18 O 1S 1.84970 49 1PX 1.40741 50 1PY 1.54315 51 1PZ 1.61746 52 19 C 1S 1.10452 53 1PX 0.84385 54 1PY 1.09078 55 1PZ 1.13876 56 20 H 1S 0.85158 57 21 H 1S 0.84215 58 22 H 1S 0.85203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.777787 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825599 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.360107 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.508305 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428864 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177268 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851829 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842246 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.375027 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.518234 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.417712 19 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177910 0.000000 0.000000 0.000000 20 H 0.000000 0.851578 0.000000 0.000000 21 H 0.000000 0.000000 0.842151 0.000000 22 H 0.000000 0.000000 0.000000 0.852031 Mulliken charges: 1 1 C -0.041325 2 C -0.306419 3 C -0.272188 4 C -0.081620 5 H 0.160896 6 H 0.196186 7 H 0.222213 8 H 0.174401 9 C 0.639893 10 O -0.508305 11 O -0.428864 12 C -0.177268 13 H 0.148171 14 H 0.157754 15 H 0.151117 16 C 0.624973 17 O -0.518234 18 O -0.417712 19 C -0.177910 20 H 0.148422 21 H 0.157849 22 H 0.147969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119571 2 C -0.110232 3 C -0.049975 4 C 0.092781 9 C 0.639893 10 O -0.508305 11 O -0.428864 12 C 0.279775 16 C 0.624973 17 O -0.518234 18 O -0.417712 19 C 0.276329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7611 Y= 0.4600 Z= -0.4001 Tot= 1.8637 N-N= 4.030221324098D+02 E-N=-7.219848632557D+02 KE=-3.915832012391D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186193 -0.975608 2 O -1.177392 -0.969950 3 O -1.125199 -0.912210 4 O -1.119377 -0.912041 5 O -1.075728 -1.049867 6 O -1.019671 -0.972843 7 O -0.969109 -0.905906 8 O -0.934452 -0.894213 9 O -0.867248 -0.833758 10 O -0.813607 -0.739931 11 O -0.750978 -0.660688 12 O -0.688089 -0.636677 13 O -0.682886 -0.597651 14 O -0.643404 -0.532807 15 O -0.624150 -0.512607 16 O -0.616895 -0.501952 17 O -0.610990 -0.505244 18 O -0.604864 -0.489741 19 O -0.582159 -0.526371 20 O -0.549807 -0.482165 21 O -0.536285 -0.478164 22 O -0.527984 -0.464539 23 O -0.526670 -0.455063 24 O -0.509204 -0.465736 25 O -0.496796 -0.451125 26 O -0.480407 -0.389947 27 O -0.472159 -0.387868 28 O -0.440989 -0.420293 29 O -0.422223 -0.281672 30 O -0.414833 -0.278502 31 O -0.413229 -0.264136 32 O -0.401409 -0.258383 33 O -0.391143 -0.371502 34 V -0.036079 -0.290325 35 V 0.001499 -0.249679 36 V 0.031032 -0.207268 37 V 0.046005 -0.196277 38 V 0.048556 -0.190406 39 V 0.054220 -0.216333 40 V 0.103521 -0.177670 41 V 0.109364 -0.173300 42 V 0.124323 -0.110077 43 V 0.128918 -0.118743 44 V 0.137851 -0.163591 45 V 0.160165 -0.103817 46 V 0.165820 -0.180875 47 V 0.168569 -0.121424 48 V 0.174504 -0.183255 49 V 0.186084 -0.223900 50 V 0.188466 -0.239583 51 V 0.188580 -0.243915 52 V 0.190977 -0.224239 53 V 0.193943 -0.242317 54 V 0.195704 -0.241483 55 V 0.196255 -0.224977 56 V 0.204737 -0.262012 57 V 0.209746 -0.265084 58 V 0.217122 -0.248840 Total kinetic energy from orbitals=-3.915832012391D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H10O4|AC4515|09-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.3612929049,1.811422155,0.15156 46723|C,-2.2341672703,0.9076619963,-0.3063412277|C,0.9185244119,0.8370 420781,-0.0172972177|C,0.003164048,1.5660821727,0.6309738122|H,-1.6641 368805,2.8679103968,0.2195904701|H,-3.2540929544,1.190438483,-0.593476 9978|H,0.7193272636,0.3038531654,-0.9597588354|H,0.24771062,2.06311150 57,1.5830467157|C,-1.9563727628,-0.536552802,-0.4622164144|O,-1.009835 8846,-1.0968119793,-0.964714798|O,-3.0305034858,-1.2383920631,0.042719 9935|C,-2.9501823536,-2.6878203115,-0.0268414731|H,-2.1684227662,-3.03 67952792,0.6548658608|H,-3.94822319,-2.9968878972,0.301268221|H,-2.738 221194,-3.0030007099,-1.0537951905|C,2.2845820858,0.6873406325,0.53109 73288|O,2.74195996,1.091562379,1.5772367319|O,3.0477072214,-0.02181634 24,-0.3692589032|C,4.4275593846,-0.2747681458,0.0084058479|H,4.4522921 846,-0.8786650269,0.9209132957|H,4.8124491048,-0.8237722371,-0.8575700 652|H,4.9491363623,0.6755958299,0.1585131734||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.2249854|RMSD=9.999e-009|RMSF=1.344e-006|Dipole=-0.708 3657,0.0399467,-0.1850486|PG=C01 [X(C8H10O4)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:47:22 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3612929049,1.811422155,0.1515646723 C,0,-2.2341672703,0.9076619963,-0.3063412277 C,0,0.9185244119,0.8370420781,-0.0172972177 C,0,0.003164048,1.5660821727,0.6309738122 H,0,-1.6641368805,2.8679103968,0.2195904701 H,0,-3.2540929544,1.190438483,-0.5934769978 H,0,0.7193272636,0.3038531654,-0.9597588354 H,0,0.24771062,2.0631115057,1.5830467157 C,0,-1.9563727628,-0.536552802,-0.4622164144 O,0,-1.0098358846,-1.0968119793,-0.964714798 O,0,-3.0305034858,-1.2383920631,0.0427199935 C,0,-2.9501823536,-2.6878203115,-0.0268414731 H,0,-2.1684227662,-3.0367952792,0.6548658608 H,0,-3.94822319,-2.9968878972,0.301268221 H,0,-2.738221194,-3.0030007099,-1.0537951905 C,0,2.2845820858,0.6873406325,0.5310973288 O,0,2.74195996,1.091562379,1.5772367319 O,0,3.0477072214,-0.0218163424,-0.3692589032 C,0,4.4275593846,-0.2747681458,0.0084058479 H,0,4.4522921846,-0.8786650269,0.9209132957 H,0,4.8124491048,-0.8237722371,-0.8575700652 H,0,4.9491363623,0.6755958299,0.1585131734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3373 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4669 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1011 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4789 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3378 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.101 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4796 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1015 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2093 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3789 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4533 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.2112 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3769 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4528 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 127.3016 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.3435 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.3347 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4959 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 124.9901 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.5093 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 123.7058 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.4815 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 115.8047 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.6968 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 114.4266 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.8538 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 130.0348 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 108.1876 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.7419 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.5547 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 109.1287 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 102.5188 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 110.0397 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.9869 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 110.7423 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 112.0981 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 129.4201 calculate D2E/DX2 analytically ! ! A24 A(3,16,18) 108.7504 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 121.8285 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.4931 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 109.5274 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 102.4461 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 109.7008 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.0052 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.7323 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.1024 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 176.756 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -2.4003 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -1.4954 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 179.3483 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 48.5921 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -133.1384 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -133.068 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 45.2016 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -47.4253 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 134.7621 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 133.3592 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -44.4534 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -3.1442 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 178.6911 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,1) 177.9317 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -0.233 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,17) 3.9656 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,18) -175.6561 calculate D2E/DX2 analytically ! ! D19 D(7,3,16,17) -175.0402 calculate D2E/DX2 analytically ! ! D20 D(7,3,16,18) 5.3381 calculate D2E/DX2 analytically ! ! D21 D(2,9,11,12) 179.6646 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 1.6339 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) 68.2953 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -172.8272 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) -53.409 calculate D2E/DX2 analytically ! ! D26 D(3,16,18,19) -179.6097 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 0.7343 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) 61.8793 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -179.082 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) -59.8529 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361293 1.811422 0.151565 2 6 0 -2.234167 0.907662 -0.306341 3 6 0 0.918524 0.837042 -0.017297 4 6 0 0.003164 1.566082 0.630974 5 1 0 -1.664137 2.867910 0.219590 6 1 0 -3.254093 1.190438 -0.593477 7 1 0 0.719327 0.303853 -0.959759 8 1 0 0.247711 2.063112 1.583047 9 6 0 -1.956373 -0.536553 -0.462216 10 8 0 -1.009836 -1.096812 -0.964715 11 8 0 -3.030503 -1.238392 0.042720 12 6 0 -2.950182 -2.687820 -0.026841 13 1 0 -2.168423 -3.036795 0.654866 14 1 0 -3.948223 -2.996888 0.301268 15 1 0 -2.738221 -3.003001 -1.053795 16 6 0 2.284582 0.687341 0.531097 17 8 0 2.741960 1.091562 1.577237 18 8 0 3.047707 -0.021816 -0.369259 19 6 0 4.427559 -0.274768 0.008406 20 1 0 4.452292 -0.878665 0.920913 21 1 0 4.812449 -0.823772 -0.857570 22 1 0 4.949136 0.675596 0.158513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337299 0.000000 3 C 2.485055 3.166702 0.000000 4 C 1.466890 2.513509 1.337774 0.000000 5 H 1.101140 2.108106 3.294037 2.154968 0.000000 6 H 2.126829 1.096658 4.227009 3.500016 2.450092 7 H 2.799426 3.084586 1.101001 2.153263 3.694070 8 H 2.168267 3.326345 2.124697 1.101492 2.482312 9 C 2.498766 1.478926 3.217103 3.075048 3.484341 10 O 3.134873 2.439336 2.890669 3.265486 4.189238 11 O 3.478430 2.315501 4.461597 4.173039 4.331277 12 C 4.774891 3.676723 5.233702 5.220217 5.707958 13 H 4.940646 4.060417 4.998766 5.089483 5.942164 14 H 5.462093 4.307283 6.203687 6.045069 6.294409 15 H 5.150485 4.013233 5.402966 5.588395 6.102685 16 C 3.834059 4.600972 1.479615 2.446841 4.521538 17 O 4.403115 5.323864 2.435618 2.936254 4.940881 18 O 4.803260 5.363403 2.322700 3.576469 5.558663 19 C 6.154957 6.773168 3.681047 4.832349 6.857827 20 H 6.451840 7.028930 4.038738 5.084840 7.206898 21 H 6.788055 7.277123 4.315902 5.572826 7.532261 22 H 6.411838 7.202069 4.037673 5.047656 6.967450 6 7 8 9 10 6 H 0.000000 7 H 4.087574 0.000000 8 H 4.214433 3.127822 0.000000 9 C 2.164210 2.848368 3.974838 0.000000 10 O 3.225837 2.225285 4.249427 1.209267 0.000000 11 O 2.520706 4.176687 4.900941 1.378875 2.262315 12 C 3.931199 4.825531 5.948917 2.409390 2.678779 13 H 4.539443 4.701707 5.719114 2.746643 2.780090 14 H 4.337751 5.854153 6.697194 3.256321 3.721172 15 H 4.250053 4.785266 6.444705 2.654170 2.574647 16 C 5.674037 2.195390 2.673610 4.524410 4.034085 17 O 6.377650 3.338843 2.676793 5.374426 5.032541 18 O 6.421255 2.424068 3.999800 5.031343 4.239557 19 C 7.843269 3.875968 5.041459 6.406606 5.584621 20 H 8.121757 4.343996 5.174068 6.565141 5.782562 21 H 8.318407 4.246837 5.926850 6.786439 5.829668 22 H 8.253698 4.390901 5.104694 7.038513 6.317628 11 12 13 14 15 11 O 0.000000 12 C 1.453318 0.000000 13 H 2.086183 1.094375 0.000000 14 H 2.000341 1.095109 1.815024 0.000000 15 H 2.098003 1.094943 1.801481 1.816684 0.000000 16 C 5.674248 6.253460 5.806355 7.243909 6.431101 17 O 6.411300 7.018353 6.481201 7.943681 7.329404 18 O 6.212441 6.572633 6.111214 7.631756 6.544694 19 C 7.520136 7.762418 7.180089 8.811892 7.740797 20 H 7.542735 7.679057 6.968657 8.685591 7.753435 21 H 7.905336 8.026408 7.477801 9.100259 7.861308 22 H 8.206790 8.587558 8.042876 9.626553 8.607975 16 17 18 19 20 16 C 0.000000 17 O 1.211197 0.000000 18 O 1.376919 2.263170 0.000000 19 C 2.406494 2.677561 1.452793 0.000000 20 H 2.702461 2.690315 2.090835 1.094520 0.000000 21 H 3.256067 3.726086 1.998973 1.095199 1.815414 22 H 2.690503 2.656583 2.092931 1.094425 1.801065 21 22 21 H 0.000000 22 H 1.816374 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 -0.984150 2.105649 -0.238635 2 6 0 -2.087715 1.380878 -0.451287 3 6 0 0.969735 0.571168 -0.295186 4 6 0 0.322232 1.621918 0.220861 5 1 0 -1.018012 3.196275 -0.386619 6 1 0 -3.033594 1.850651 -0.746726 7 1 0 0.558492 -0.069494 -1.090569 8 1 0 0.769597 2.218736 1.031390 9 6 0 -2.179126 -0.087878 -0.304239 10 8 0 -1.447061 -0.957904 -0.715897 11 8 0 -3.335463 -0.380000 0.387747 12 6 0 -3.610542 -1.786515 0.628949 13 1 0 -2.872272 -2.180510 1.334202 14 1 0 -4.616787 -1.761018 1.060325 15 1 0 -3.580683 -2.341798 -0.314274 16 6 0 2.307189 0.191226 0.210899 17 8 0 2.947183 0.664765 1.123679 18 8 0 2.787864 -0.851915 -0.548517 19 6 0 4.097425 -1.366879 -0.187313 20 1 0 4.065800 -1.764509 0.831934 21 1 0 4.254199 -2.155604 -0.930814 22 1 0 4.842789 -0.569704 -0.269230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651935 0.4221460 0.3632672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.859774250861 3.979100625688 -0.450955078589 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 -3.945209507338 2.609480957094 -0.852809082336 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 1.832534009733 1.079351890174 -0.557821349324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.608930322279 3.064980232302 0.417367049299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.923763537496 6.040083854214 -0.730603368620 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 -5.732661621827 3.497223796865 -1.411107323476 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 H7 Shell 7 S 6 bf 19 - 19 1.055396169213 -0.131324860227 -2.060877252904 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 H8 Shell 8 S 6 bf 20 - 20 1.454327491259 4.192803242734 1.949044146058 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 C9 Shell 9 SP 6 bf 21 - 24 -4.117950841819 -0.166065699808 -0.574929153032 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 O10 Shell 10 SP 6 bf 25 - 28 -2.734548710399 -1.810177115340 -1.352850018970 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 29 - 32 -6.303111535389 -0.718095399609 0.732735577935 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 C12 Shell 12 SP 6 bf 33 - 36 -6.822935713526 -3.376024341316 1.188541252858 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 H13 Shell 13 S 6 bf 37 - 37 -5.427807953355 -4.120566278060 2.521277073525 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 H14 Shell 14 S 6 bf 38 - 38 -8.724462919679 -3.327841885296 2.003724159034 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 39 - 39 -6.766510823378 -4.425356383982 -0.593892113295 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 C16 Shell 16 SP 6 bf 40 - 43 4.359954993657 0.361365444443 0.398541801295 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 O17 Shell 17 SP 6 bf 44 - 47 5.569367823705 1.256224093249 2.123445112714 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 O18 Shell 18 SP 6 bf 48 - 51 5.268299650136 -1.609885208701 -1.036547158590 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 C19 Shell 19 SP 6 bf 52 - 55 7.743011397231 -2.583027091470 -0.353969617602 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 H20 Shell 20 S 6 bf 56 - 56 7.683248077337 -3.334438831005 1.572126956311 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 8.039270172830 -4.073502100003 -1.758983489416 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 9.151544664540 -1.076583614668 -0.508771827338 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 403.0221324098 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\product-opt-pop.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) = -0.224985428074 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9943 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=2.15D-01 Max=3.65D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.34D-02 Max=4.08D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.01D-02 Max=8.89D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.75D-03 Max=8.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=3.49D-04 Max=1.98D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=6.79D-05 Max=4.24D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=1.26D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.08D-06 Max=1.44D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.97D-07 Max=2.23D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.06D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=3.55D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 Alpha occ. eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 Alpha occ. eigenvalues -- -0.75098 -0.68809 -0.68289 -0.64340 -0.62415 Alpha occ. eigenvalues -- -0.61690 -0.61099 -0.60486 -0.58216 -0.54981 Alpha occ. eigenvalues -- -0.53628 -0.52798 -0.52667 -0.50920 -0.49680 Alpha occ. eigenvalues -- -0.48041 -0.47216 -0.44099 -0.42222 -0.41483 Alpha occ. eigenvalues -- -0.41323 -0.40141 -0.39114 Alpha virt. eigenvalues -- -0.03608 0.00150 0.03103 0.04600 0.04856 Alpha virt. eigenvalues -- 0.05422 0.10352 0.10936 0.12432 0.12892 Alpha virt. eigenvalues -- 0.13785 0.16017 0.16582 0.16857 0.17450 Alpha virt. eigenvalues -- 0.18608 0.18847 0.18858 0.19098 0.19394 Alpha virt. eigenvalues -- 0.19570 0.19625 0.20474 0.20975 0.21712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18619 -1.17739 -1.12520 -1.11938 -1.07573 1 1 C 1S 0.04728 0.00331 -0.03918 -0.03583 0.49214 2 1PX -0.01058 0.00787 -0.01154 -0.00861 -0.00265 3 1PY -0.03522 -0.00268 0.01013 0.00699 -0.10314 4 1PZ -0.00239 0.00196 0.00399 -0.00386 0.00943 5 2 C 1S 0.11330 -0.00254 0.01780 -0.02018 0.40417 6 1PX 0.01771 0.00146 -0.05414 -0.00874 0.12517 7 1PY -0.09351 0.00054 -0.02461 -0.00294 0.03871 8 1PZ 0.00321 0.00016 0.01906 -0.00299 0.03523 9 3 C 1S 0.02922 0.11983 -0.03935 -0.00361 0.33495 10 1PX -0.01376 0.08232 0.01297 0.02966 -0.06772 11 1PY 0.00329 -0.00113 -0.00691 -0.05484 0.09428 12 1PZ 0.00066 0.05196 -0.00148 -0.03377 0.04212 13 4 C 1S 0.03415 0.05600 -0.04524 -0.06305 0.44851 14 1PX -0.01241 0.03660 0.00560 -0.00689 -0.06230 15 1PY -0.01071 -0.02455 0.00838 0.00537 -0.04458 16 1PZ -0.00855 0.00156 0.00954 -0.00071 -0.07099 17 5 H 1S 0.00807 0.00097 -0.01222 -0.01268 0.17333 18 6 H 1S 0.02957 -0.00138 0.02360 -0.00605 0.13512 19 7 H 1S 0.02189 0.02674 -0.02354 0.02033 0.12153 20 8 H 1S 0.00828 0.03100 -0.01377 -0.03015 0.15303 21 9 C 1S 0.50054 -0.00660 0.07596 -0.00476 0.11094 22 1PX 0.12398 0.00071 -0.31348 0.00495 -0.02541 23 1PY -0.23347 0.00268 0.04178 -0.00948 0.18787 24 1PZ -0.06692 0.00011 0.18164 -0.00402 0.02829 25 10 O 1S 0.64683 -0.00603 -0.33907 0.01341 -0.16438 26 1PX -0.21260 0.00335 0.00672 -0.00089 0.03676 27 1PY 0.23235 -0.00213 -0.09854 0.00128 0.01886 28 1PZ 0.12082 -0.00149 -0.00331 0.00043 -0.01112 29 11 O 1S 0.25521 -0.00639 0.76209 -0.01008 0.01187 30 1PX 0.13203 -0.00231 0.11343 -0.00262 0.03873 31 1PY -0.06017 0.00096 -0.10887 -0.00127 0.07530 32 1PZ -0.07518 0.00143 -0.06080 0.00127 -0.02195 33 12 C 1S 0.10099 -0.00208 0.24815 -0.00115 -0.06685 34 1PX 0.04431 -0.00076 0.04773 -0.00044 -0.00259 35 1PY 0.05682 -0.00133 0.16304 -0.00165 -0.01181 36 1PZ -0.02990 0.00056 -0.03731 0.00028 0.00347 37 13 H 1S 0.04488 -0.00084 0.08941 -0.00034 -0.02681 38 14 H 1S 0.02394 -0.00055 0.08573 -0.00034 -0.02716 39 15 H 1S 0.05033 -0.00094 0.08962 -0.00025 -0.02849 40 16 C 1S 0.00869 0.50367 -0.00394 0.06139 0.07971 41 1PX -0.00462 0.18356 0.01345 0.02532 -0.11403 42 1PY 0.00147 0.06187 -0.00435 -0.26371 0.00071 43 1PZ -0.00084 0.18411 0.00414 -0.25465 -0.07734 44 17 O 1S 0.00277 0.63877 0.00866 -0.34490 -0.12226 45 1PX -0.00246 -0.16652 0.00173 0.09076 -0.01245 46 1PY -0.00059 -0.14105 -0.00277 -0.00843 0.01915 47 1PZ -0.00206 -0.25655 -0.00177 0.05190 0.01051 48 18 O 1S 0.00180 0.26774 0.01232 0.75842 0.03438 49 1PX -0.00202 0.03001 0.00617 0.07734 -0.04499 50 1PY 0.00189 0.10312 -0.00094 0.07188 0.03100 51 1PZ 0.00081 0.12723 0.00306 0.12842 0.00158 52 19 C 1S -0.00060 0.10548 0.00787 0.24865 -0.03262 53 1PX -0.00004 -0.06197 -0.00346 -0.15457 0.00176 54 1PY 0.00017 0.05098 0.00182 0.07267 -0.00107 55 1PZ 0.00019 0.01033 -0.00052 -0.03021 0.00017 56 20 H 1S -0.00014 0.04889 0.00304 0.08966 -0.01395 57 21 H 1S -0.00031 0.02528 0.00277 0.08620 -0.01339 58 22 H 1S -0.00016 0.04978 0.00307 0.08964 -0.01407 6 7 8 9 10 O O O O O Eigenvalues -- -1.01967 -0.96911 -0.93445 -0.86725 -0.81361 1 1 C 1S -0.18074 0.24809 -0.18545 -0.24458 0.19074 2 1PX 0.17710 0.06988 0.16425 -0.17059 -0.18596 3 1PY 0.03398 0.01816 -0.00172 -0.09584 0.08097 4 1PZ 0.03129 0.01812 0.04301 -0.05593 -0.06775 5 2 C 1S -0.38322 -0.06541 -0.22223 0.25075 0.05981 6 1PX -0.01339 0.12024 -0.06879 -0.10572 0.08752 7 1PY 0.01666 0.14644 -0.11200 -0.13757 0.26633 8 1PZ -0.01724 -0.00016 0.00747 -0.02667 -0.01455 9 3 C 1S 0.43729 -0.09366 0.18591 0.22680 0.05147 10 1PX 0.04485 -0.12590 -0.08379 0.09677 0.17956 11 1PY 0.03890 0.09848 0.11660 -0.07889 -0.16425 12 1PZ 0.05500 0.00571 0.04890 0.00573 -0.03533 13 4 C 1S 0.26344 0.19305 0.23435 -0.19001 -0.24847 14 1PX 0.14405 -0.08925 0.10239 0.14243 -0.03936 15 1PY -0.11393 0.06252 -0.07292 -0.16126 0.01227 16 1PZ -0.02733 -0.01455 -0.00728 -0.01569 -0.02431 17 5 H 1S -0.06835 0.11605 -0.08809 -0.15309 0.13799 18 6 H 1S -0.15768 -0.04764 -0.09325 0.13008 0.05099 19 7 H 1S 0.15135 -0.04586 0.04236 0.10043 0.05235 20 8 H 1S 0.10444 0.07899 0.10114 -0.10605 -0.12554 21 9 C 1S -0.20226 -0.22385 0.06867 0.17920 -0.25507 22 1PX 0.03834 0.10838 -0.08760 0.02488 0.03716 23 1PY -0.17507 -0.10048 -0.04126 0.18443 -0.10273 24 1PZ -0.00973 -0.04257 0.05238 -0.04469 -0.01101 25 10 O 1S 0.10440 0.09770 -0.01662 -0.15092 0.22529 26 1PX 0.01641 0.03011 -0.02090 -0.01155 0.08598 27 1PY -0.04897 -0.04686 0.00295 0.08227 -0.10275 28 1PZ -0.00067 -0.01033 0.01472 -0.00314 -0.04308 29 11 O 1S 0.04666 -0.04668 0.12005 -0.22997 0.23492 30 1PX -0.09001 -0.16662 0.11646 0.01081 -0.14333 31 1PY -0.15608 -0.24820 0.16377 -0.02949 -0.04528 32 1PZ 0.06306 0.11671 -0.07764 -0.01317 0.08830 33 12 C 1S 0.19707 0.40528 -0.35695 0.30600 -0.19080 34 1PX -0.00188 -0.02106 0.02707 -0.02728 -0.00343 35 1PY 0.03635 0.01800 0.02645 -0.11935 0.15925 36 1PZ -0.00084 0.01217 -0.01728 0.02092 -0.00706 37 13 H 1S 0.07949 0.17354 -0.16103 0.16005 -0.12435 38 14 H 1S 0.08750 0.19254 -0.17651 0.15777 -0.08825 39 15 H 1S 0.07834 0.16975 -0.15825 0.16086 -0.12910 40 16 C 1S 0.21439 -0.20486 -0.10305 0.14197 0.24613 41 1PX -0.19908 0.08033 -0.06140 -0.14848 -0.09420 42 1PY 0.00536 0.05132 0.10086 0.05835 -0.01088 43 1PZ -0.13137 0.10584 0.06086 -0.03417 -0.07068 44 17 O 1S -0.18135 0.09478 -0.00674 -0.12127 -0.18183 45 1PX -0.04831 0.03490 -0.00417 -0.05578 -0.06212 46 1PY 0.02065 0.01235 0.03305 0.00216 -0.04995 47 1PZ -0.01247 0.03549 0.03001 -0.03279 -0.09055 48 18 O 1S -0.01916 -0.02587 -0.11684 -0.20089 -0.25029 49 1PX -0.16284 0.21960 0.21429 0.03041 -0.06904 50 1PY 0.10990 -0.16493 -0.16817 -0.00706 0.12231 51 1PZ 0.00309 -0.02240 -0.02916 0.01625 0.08300 52 19 C 1S -0.19336 0.33867 0.43058 0.27633 0.21308 53 1PX 0.02849 -0.01512 0.02439 0.09394 0.14935 54 1PY -0.00634 -0.00971 -0.03128 -0.04083 -0.03483 55 1PZ 0.01311 -0.02092 -0.01626 0.02254 0.06692 56 20 H 1S -0.07867 0.14253 0.18996 0.14330 0.13784 57 21 H 1S -0.08474 0.15983 0.21214 0.14205 0.10146 58 22 H 1S -0.07877 0.14251 0.18978 0.14292 0.13815 11 12 13 14 15 O O O O O Eigenvalues -- -0.75098 -0.68809 -0.68289 -0.64340 -0.62415 1 1 C 1S 0.14147 0.19051 0.00172 0.06815 -0.04619 2 1PX 0.18863 -0.02869 -0.15899 -0.05059 -0.14392 3 1PY 0.13320 0.09334 0.24359 -0.04949 -0.21972 4 1PZ 0.08921 -0.06540 -0.03327 0.01292 0.04088 5 2 C 1S -0.19194 -0.18059 0.07505 -0.06664 0.05701 6 1PX 0.02732 0.17951 -0.21727 0.26457 0.11731 7 1PY -0.06697 0.11695 0.25538 -0.09683 0.09187 8 1PZ 0.05348 0.04544 -0.05446 0.07443 0.13941 9 3 C 1S -0.23806 0.22799 -0.00519 -0.05905 -0.03022 10 1PX 0.14615 -0.05328 0.21658 0.20514 -0.10154 11 1PY -0.00965 -0.18238 0.07996 -0.04317 0.08833 12 1PZ 0.06088 -0.20938 0.17380 0.13016 0.10586 13 4 C 1S 0.09451 -0.22461 -0.00095 -0.08909 0.02310 14 1PX -0.12013 -0.12970 0.22342 -0.02172 0.02471 15 1PY 0.24804 -0.11370 0.07244 0.04873 -0.15094 16 1PZ 0.10081 -0.21940 0.15173 0.07795 0.01195 17 5 H 1S 0.13453 0.15201 0.15935 0.00142 -0.17097 18 6 H 1S -0.12665 -0.15854 0.22399 -0.21822 -0.03680 19 7 H 1S -0.16763 0.25443 -0.15545 -0.11453 -0.06838 20 8 H 1S 0.13282 -0.26947 0.14996 0.00579 -0.03304 21 9 C 1S 0.16086 0.04940 -0.07203 0.11448 -0.09287 22 1PX -0.09566 -0.08944 -0.20371 0.23670 0.03596 23 1PY -0.09301 -0.20753 -0.15673 0.00438 -0.01715 24 1PZ 0.07185 0.15607 0.01108 0.02450 0.34849 25 10 O 1S -0.17004 -0.13176 0.11008 -0.26387 0.17652 26 1PX -0.15857 -0.10062 -0.11237 -0.07237 0.21729 27 1PY 0.02557 -0.03255 -0.20731 0.28493 -0.22938 28 1PZ 0.08866 0.14767 -0.02727 0.16453 0.21472 29 11 O 1S -0.18586 -0.13993 -0.09353 0.00533 -0.01057 30 1PX 0.23375 0.30917 0.14011 -0.04769 0.30266 31 1PY 0.04602 -0.00223 0.05849 -0.20367 0.12274 32 1PZ -0.13124 -0.11618 -0.16901 0.19777 0.23837 33 12 C 1S 0.07217 0.01609 0.02380 -0.05093 0.02179 34 1PX 0.05781 0.13812 0.05663 0.02466 0.20187 35 1PY -0.15360 -0.13605 -0.13642 0.20561 -0.12564 36 1PZ -0.02224 -0.04095 -0.06915 0.07558 0.20622 37 13 H 1S 0.08087 0.07828 0.03892 -0.03371 0.21646 38 14 H 1S -0.00252 -0.08192 -0.03811 -0.02009 -0.05786 39 15 H 1S 0.09165 0.07310 0.09484 -0.13691 -0.05783 40 16 C 1S 0.21798 -0.07607 0.04151 0.11712 0.02407 41 1PX 0.07243 -0.09043 -0.19037 -0.18814 0.07503 42 1PY -0.09068 0.02038 0.19172 0.18341 -0.02990 43 1PZ -0.05465 -0.02918 0.04378 0.08732 0.11611 44 17 O 1S -0.23127 0.19405 -0.06465 -0.15187 -0.16878 45 1PX -0.03544 0.05749 -0.17334 -0.26290 -0.07779 46 1PY -0.11079 0.07215 0.11806 0.06176 -0.13650 47 1PZ -0.14294 0.12097 -0.01316 -0.09211 -0.10784 48 18 O 1S -0.20906 0.05732 0.12381 0.08011 -0.05688 49 1PX -0.09838 -0.03506 0.10566 0.10369 0.13793 50 1PY 0.22902 -0.09063 -0.20092 -0.21705 -0.04147 51 1PZ 0.16664 -0.10970 -0.15522 -0.13440 0.15050 52 19 C 1S 0.09608 0.01251 -0.03091 -0.02047 -0.03950 53 1PX 0.14741 -0.00339 -0.12436 -0.13567 -0.12409 54 1PY 0.01179 -0.05043 -0.04391 -0.07764 0.06471 55 1PZ 0.11155 -0.05080 -0.13942 -0.16011 0.05412 56 20 H 1S 0.10046 -0.00997 -0.08402 -0.08602 -0.00241 57 21 H 1S 0.01042 0.05003 0.05031 0.08151 -0.08779 58 22 H 1S 0.10357 -0.01382 -0.08173 -0.09917 -0.04918 16 17 18 19 20 O O O O O Eigenvalues -- -0.61690 -0.61099 -0.60486 -0.58216 -0.54981 1 1 C 1S 0.02542 -0.00485 0.09435 -0.00398 -0.03891 2 1PX 0.12229 -0.00268 0.16672 0.10149 0.25612 3 1PY 0.08892 0.00565 0.01327 0.43925 -0.07235 4 1PZ 0.12095 -0.00794 -0.00247 -0.08625 0.06525 5 2 C 1S -0.03317 0.00493 -0.09471 -0.04725 0.08296 6 1PX -0.05515 0.00532 0.05492 -0.31972 -0.23142 7 1PY -0.16972 -0.01332 -0.16318 0.00082 -0.09950 8 1PZ 0.10561 0.01883 0.00903 -0.12367 -0.09607 9 3 C 1S -0.03413 -0.00254 0.02180 0.09850 -0.03078 10 1PX 0.16536 0.06552 -0.02712 -0.07445 -0.05018 11 1PY -0.19884 0.09044 -0.06041 0.00767 -0.14629 12 1PZ -0.03868 -0.08747 -0.09380 -0.12549 -0.17495 13 4 C 1S -0.01058 -0.00673 -0.08344 -0.03695 0.04660 14 1PX -0.09642 0.03916 -0.18678 0.09783 -0.22057 15 1PY 0.21400 0.03806 -0.00959 0.03065 0.14351 16 1PZ 0.13842 -0.04603 -0.17330 -0.10007 -0.04120 17 5 H 1S 0.06163 0.00189 0.05332 0.31116 -0.08434 18 6 H 1S -0.04790 -0.00787 -0.12096 0.18237 0.17061 19 7 H 1S 0.05437 -0.00774 0.08191 0.11681 0.14206 20 8 H 1S 0.11518 -0.00107 -0.17820 -0.02723 -0.00257 21 9 C 1S 0.00928 0.00116 0.00321 0.07448 -0.03660 22 1PX 0.04581 0.03566 -0.11068 0.09820 -0.03952 23 1PY 0.19929 0.02365 0.13519 0.00531 0.08871 24 1PZ 0.13798 0.06624 -0.09084 0.00521 -0.07658 25 10 O 1S 0.19207 0.02241 0.14889 -0.10541 0.07169 26 1PX 0.27240 0.05333 0.10879 -0.01398 0.08154 27 1PY -0.05776 -0.00697 -0.06403 0.20196 -0.10331 28 1PZ 0.00132 0.04751 -0.20804 0.08486 -0.15976 29 11 O 1S 0.09997 0.01101 0.09130 0.01549 -0.09215 30 1PX 0.02264 0.04526 -0.12255 0.02190 0.09913 31 1PY 0.31563 0.03757 0.29171 0.03790 -0.33030 32 1PZ 0.19344 0.09726 -0.17870 0.25724 0.03673 33 12 C 1S 0.05661 0.00547 0.04981 0.00091 -0.01188 34 1PX -0.07972 0.02869 -0.21679 0.01119 0.42153 35 1PY -0.13996 -0.01011 -0.18457 0.07321 0.13713 36 1PZ 0.23728 0.09108 -0.07411 0.33023 -0.03966 37 13 H 1S 0.12982 0.05677 -0.05569 0.13173 0.13636 38 14 H 1S 0.13986 0.00938 0.13883 0.08469 -0.29499 39 15 H 1S -0.05746 -0.04461 0.12816 -0.21720 -0.02663 40 16 C 1S 0.00872 -0.00180 0.09339 -0.02769 0.04751 41 1PX -0.19441 0.17501 0.03872 0.06868 0.05589 42 1PY -0.00568 0.27680 0.12338 -0.02142 0.01173 43 1PZ -0.05189 -0.27341 0.12281 0.05013 0.05360 44 17 O 1S 0.17497 0.00743 -0.25433 -0.05516 -0.09652 45 1PX -0.02519 0.17150 -0.19552 0.02749 -0.09626 46 1PY 0.12252 0.26469 -0.09851 -0.09186 -0.08967 47 1PZ 0.18490 -0.24491 -0.25796 -0.04467 -0.14914 48 18 O 1S 0.09691 0.00439 -0.04997 -0.07603 0.00535 49 1PX -0.25128 0.21715 0.27523 0.17284 -0.04431 50 1PY -0.07748 0.35188 -0.12616 -0.04522 -0.05136 51 1PZ -0.15085 -0.34466 0.01340 0.15357 -0.09041 52 19 C 1S 0.05211 0.00269 -0.04844 -0.02922 -0.00177 53 1PX 0.10951 0.19664 -0.20366 -0.15182 0.00462 54 1PY -0.19540 0.27795 0.05814 0.09809 -0.15567 55 1PZ -0.04985 -0.27497 -0.11632 0.09142 -0.17302 56 20 H 1S 0.04325 -0.23627 -0.10907 0.01913 -0.07266 57 21 H 1S 0.15403 0.01107 -0.02167 -0.12232 0.16372 58 22 H 1S -0.01254 0.23589 -0.08564 -0.04308 -0.06765 21 22 23 24 25 O O O O O Eigenvalues -- 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1S 0.19457 0.03130 0.00681 -0.11217 0.26144 21 9 C 1S 0.01195 0.00192 0.00631 0.01886 -0.02163 22 1PX 0.10482 -0.02106 0.12785 0.14755 0.03217 23 1PY 0.08456 0.11162 -0.04133 0.22117 -0.02106 24 1PZ 0.14392 -0.08264 0.24823 0.03596 -0.11545 25 10 O 1S 0.02939 0.05748 -0.02382 0.06028 -0.06308 26 1PX 0.25092 0.05699 0.16393 0.32977 -0.03124 27 1PY 0.00967 -0.02120 0.00612 0.11343 0.20271 28 1PZ 0.18334 -0.19998 0.42796 0.00839 -0.16675 29 11 O 1S -0.03627 0.01304 -0.03305 0.06985 0.10630 30 1PX -0.00323 0.01601 -0.01379 -0.03883 -0.06413 31 1PY -0.14495 -0.04545 -0.03469 -0.00090 0.16117 32 1PZ -0.05407 -0.00021 -0.00979 0.04653 -0.00917 33 12 C 1S 0.00152 0.00621 -0.00386 0.01686 0.00306 34 1PX 0.00667 0.20151 -0.24100 0.24050 0.13743 35 1PY 0.04378 -0.01877 0.04011 -0.09624 -0.16110 36 1PZ -0.31916 -0.01912 -0.24446 -0.28190 0.00537 37 13 H 1S -0.15519 0.09564 -0.24235 0.01951 0.11823 38 14 H 1S -0.09576 -0.13961 0.09113 -0.24391 -0.09665 39 15 H 1S 0.17537 0.02532 0.12724 0.22473 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0.91017 5 2 C 1S 1.12178 6 1PX 1.08467 7 1PY 1.01156 8 1PZ 1.08841 9 3 C 1S 1.13063 10 1PX 1.00589 11 1PY 1.03876 12 1PZ 1.09691 13 4 C 1S 1.11349 14 1PX 0.97240 15 1PY 0.98670 16 1PZ 1.00903 17 5 H 1S 0.83910 18 6 H 1S 0.80381 19 7 H 1S 0.77779 20 8 H 1S 0.82560 21 9 C 1S 1.08629 22 1PX 0.72733 23 1PY 0.85475 24 1PZ 0.69174 25 10 O 1S 1.85219 26 1PX 1.55278 27 1PY 1.55782 28 1PZ 1.54552 29 11 O 1S 1.85018 30 1PX 1.50685 31 1PY 1.35916 32 1PZ 1.71267 33 12 C 1S 1.10497 34 1PX 1.12783 35 1PY 0.80301 36 1PZ 1.14146 37 13 H 1S 0.85183 38 14 H 1S 0.84225 39 15 H 1S 0.84888 40 16 C 1S 1.08908 41 1PX 0.82461 42 1PY 0.72258 43 1PZ 0.73876 44 17 O 1S 1.85278 45 1PX 1.63606 46 1PY 1.62468 47 1PZ 1.40471 48 18 O 1S 1.84970 49 1PX 1.40741 50 1PY 1.54315 51 1PZ 1.61746 52 19 C 1S 1.10452 53 1PX 0.84385 54 1PY 1.09078 55 1PZ 1.13876 56 20 H 1S 0.85158 57 21 H 1S 0.84215 58 22 H 1S 0.85203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.777787 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825599 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.360107 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.508305 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.428864 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177268 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851829 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842246 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.375027 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.518234 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.417712 19 C 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 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 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177910 0.000000 0.000000 0.000000 20 H 0.000000 0.851578 0.000000 0.000000 21 H 0.000000 0.000000 0.842151 0.000000 22 H 0.000000 0.000000 0.000000 0.852031 Mulliken charges: 1 1 C -0.041325 2 C -0.306419 3 C -0.272188 4 C -0.081620 5 H 0.160896 6 H 0.196187 7 H 0.222213 8 H 0.174401 9 C 0.639893 10 O -0.508305 11 O -0.428864 12 C -0.177268 13 H 0.148171 14 H 0.157754 15 H 0.151117 16 C 0.624973 17 O -0.518234 18 O -0.417712 19 C -0.177910 20 H 0.148422 21 H 0.157849 22 H 0.147969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119571 2 C -0.110232 3 C -0.049975 4 C 0.092781 9 C 0.639893 10 O -0.508305 11 O -0.428864 12 C 0.279775 16 C 0.624973 17 O -0.518234 18 O -0.417712 19 C 0.276329 APT charges: 1 1 C 0.052579 2 C -0.609001 3 C -0.608728 4 C -0.080467 5 H 0.179504 6 H 0.243580 7 H 0.232247 8 H 0.186325 9 C 1.433387 10 O -0.766500 11 O -0.834922 12 C -0.126136 13 H 0.136485 14 H 0.161919 15 H 0.146653 16 C 1.620258 17 O -0.851841 18 O -0.855170 19 C -0.102688 20 H 0.141101 21 H 0.157560 22 H 0.143879 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.232083 2 C -0.365421 3 C -0.376481 4 C 0.105858 9 C 1.433387 10 O -0.766500 11 O -0.834922 12 C 0.318921 16 C 1.620258 17 O -0.851841 18 O -0.855170 19 C 0.339852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7611 Y= 0.4600 Z= -0.4001 Tot= 1.8637 N-N= 4.030221324098D+02 E-N=-7.219848632648D+02 KE=-3.915832011887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186193 -0.975608 2 O -1.177392 -0.969950 3 O -1.125199 -0.912210 4 O -1.119377 -0.912041 5 O -1.075728 -1.049867 6 O -1.019671 -0.972843 7 O -0.969109 -0.905906 8 O -0.934452 -0.894213 9 O -0.867248 -0.833758 10 O -0.813607 -0.739931 11 O -0.750978 -0.660688 12 O -0.688089 -0.636677 13 O -0.682886 -0.597651 14 O -0.643404 -0.532807 15 O -0.624150 -0.512607 16 O -0.616895 -0.501952 17 O -0.610990 -0.505244 18 O -0.604864 -0.489741 19 O -0.582159 -0.526371 20 O -0.549807 -0.482165 21 O -0.536285 -0.478164 22 O -0.527984 -0.464539 23 O -0.526670 -0.455063 24 O -0.509204 -0.465736 25 O -0.496796 -0.451125 26 O -0.480407 -0.389947 27 O -0.472159 -0.387868 28 O -0.440989 -0.420293 29 O -0.422223 -0.281672 30 O -0.414833 -0.278502 31 O -0.413229 -0.264136 32 O -0.401409 -0.258383 33 O -0.391143 -0.371502 34 V -0.036079 -0.290325 35 V 0.001499 -0.249679 36 V 0.031032 -0.207268 37 V 0.046005 -0.196277 38 V 0.048556 -0.190406 39 V 0.054220 -0.216333 40 V 0.103521 -0.177670 41 V 0.109364 -0.173300 42 V 0.124323 -0.110077 43 V 0.128918 -0.118743 44 V 0.137851 -0.163591 45 V 0.160165 -0.103817 46 V 0.165820 -0.180875 47 V 0.168569 -0.121424 48 V 0.174504 -0.183255 49 V 0.186084 -0.223900 50 V 0.188466 -0.239583 51 V 0.188580 -0.243915 52 V 0.190977 -0.224239 53 V 0.193943 -0.242317 54 V 0.195704 -0.241483 55 V 0.196255 -0.224977 56 V 0.204737 -0.262012 57 V 0.209746 -0.265084 58 V 0.217122 -0.248840 Total kinetic energy from orbitals=-3.915832011887D+01 Exact polarizability: 123.102 -8.408 85.505 -1.181 14.777 48.748 Approx polarizability: 74.427 -7.932 66.273 -1.349 17.195 39.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6988 -0.3928 -0.2967 0.0425 0.2442 0.9226 Low frequencies --- 14.9876 20.6918 24.2002 Diagonal vibrational polarizability: 70.2810715 87.9728328 168.8432177 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 -- 14.9872 20.6917 24.2001 Red. masses -- 1.0316 3.2789 7.2290 Frc consts -- 0.0001 0.0008 0.0025 IR Inten -- 0.0505 1.4911 2.4196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.03 0.00 0.02 -0.02 -0.13 2 6 0.00 0.00 0.01 0.01 -0.02 0.03 0.01 -0.01 -0.14 3 6 0.00 0.00 0.01 0.02 -0.03 0.01 -0.01 -0.05 -0.01 4 6 0.00 0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.04 -0.04 5 1 0.00 0.00 0.02 0.02 -0.03 -0.03 0.06 -0.03 -0.20 6 1 0.00 0.01 0.01 0.01 -0.02 0.03 0.03 -0.01 -0.21 7 1 0.00 0.00 0.00 0.01 -0.05 0.03 0.03 -0.02 -0.05 8 1 0.00 0.00 0.01 0.04 0.01 -0.03 -0.07 -0.06 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.08 -0.01 0.00 -0.04 10 8 0.00 0.01 -0.02 0.05 -0.04 0.24 -0.05 -0.03 -0.03 11 8 0.00 0.00 0.00 -0.14 0.02 -0.11 0.03 0.07 0.06 12 6 0.00 -0.01 -0.02 -0.18 0.03 -0.09 0.03 0.09 0.19 13 1 0.01 -0.02 -0.03 -0.46 0.15 0.27 0.02 0.16 0.23 14 1 0.01 -0.01 0.00 -0.36 0.03 -0.51 0.02 0.13 0.18 15 1 -0.01 0.01 -0.02 0.24 -0.08 -0.01 0.04 0.00 0.24 16 6 0.00 0.00 0.00 0.04 0.00 -0.01 -0.05 -0.09 0.07 17 8 0.01 0.00 0.00 0.03 0.00 -0.01 -0.22 -0.29 0.29 18 8 -0.01 -0.01 0.01 0.06 0.03 -0.04 0.13 0.15 -0.14 19 6 0.00 0.01 -0.01 0.08 0.06 -0.07 0.13 0.18 -0.12 20 1 0.20 0.51 0.20 0.13 0.11 -0.05 0.19 0.29 -0.07 21 1 -0.25 -0.37 0.34 0.06 0.03 -0.04 0.10 0.09 -0.04 22 1 0.06 -0.10 -0.57 0.06 0.07 -0.13 0.12 0.17 -0.25 4 5 6 A A A Frequencies -- 27.2092 59.2584 98.1866 Red. masses -- 1.2124 5.8693 4.3728 Frc consts -- 0.0005 0.0121 0.0248 IR Inten -- 0.4461 0.7887 0.7214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 0.08 -0.06 0.01 0.01 0.01 2 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.05 0.05 0.18 3 6 -0.01 0.01 0.00 0.00 0.16 -0.10 0.05 0.00 -0.22 4 6 -0.01 0.00 0.01 -0.03 0.11 -0.05 0.04 -0.04 -0.14 5 1 -0.01 0.01 0.03 -0.08 0.07 -0.10 0.03 0.01 0.04 6 1 -0.01 0.01 0.00 -0.04 -0.06 -0.02 -0.08 0.08 0.36 7 1 0.00 0.02 -0.01 0.04 0.23 -0.18 0.08 0.05 -0.27 8 1 -0.01 -0.01 0.02 -0.08 0.06 0.02 0.08 -0.11 -0.10 9 6 0.01 0.01 -0.02 0.10 0.01 0.07 -0.04 0.04 0.09 10 8 -0.01 0.02 -0.07 0.25 0.05 0.24 -0.06 0.08 -0.02 11 8 0.03 -0.01 0.02 0.03 -0.06 -0.08 -0.01 -0.03 0.12 12 6 0.06 -0.01 0.04 0.16 -0.08 -0.02 -0.04 -0.06 -0.08 13 1 -0.25 0.19 0.47 0.24 -0.01 -0.07 -0.09 -0.14 -0.08 14 1 -0.16 -0.07 -0.47 0.19 -0.14 0.04 -0.07 -0.11 -0.16 15 1 0.60 -0.15 0.14 0.15 -0.09 -0.02 0.03 0.06 -0.15 16 6 -0.01 0.00 0.00 -0.07 0.02 -0.03 0.01 -0.01 -0.12 17 8 0.00 0.00 0.00 -0.11 -0.13 0.08 -0.13 -0.03 -0.01 18 8 -0.02 -0.01 0.01 -0.10 0.05 -0.09 0.15 0.02 -0.07 19 6 -0.03 -0.02 0.01 -0.21 -0.16 0.01 0.06 -0.01 0.23 20 1 -0.04 -0.02 0.01 -0.32 -0.09 0.03 -0.14 0.11 0.28 21 1 -0.04 -0.03 0.01 -0.31 -0.23 0.07 0.16 -0.11 0.36 22 1 -0.02 -0.03 0.01 -0.07 -0.29 -0.01 0.12 -0.05 0.28 7 8 9 A A A Frequencies -- 110.0781 132.2751 167.5137 Red. masses -- 2.8303 3.9801 3.3625 Frc consts -- 0.0202 0.0410 0.0556 IR Inten -- 2.5390 4.3105 8.5956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.07 0.00 -0.01 0.08 0.01 0.01 -0.02 2 6 0.01 -0.04 -0.07 -0.05 0.09 0.00 0.03 -0.01 -0.07 3 6 0.09 0.12 -0.09 -0.04 -0.08 -0.06 -0.01 0.05 -0.10 4 6 -0.06 -0.09 0.17 -0.05 -0.15 0.07 -0.07 -0.08 0.09 5 1 0.02 -0.05 0.10 0.09 0.01 0.16 0.06 0.00 -0.07 6 1 0.04 -0.04 -0.18 -0.02 0.14 0.01 0.04 -0.07 -0.19 7 1 0.21 0.33 -0.31 0.01 0.02 -0.16 0.09 0.24 -0.30 8 1 -0.24 -0.31 0.42 -0.07 -0.29 0.19 -0.19 -0.28 0.30 9 6 -0.01 -0.04 -0.05 -0.05 0.09 -0.04 0.09 -0.01 0.04 10 8 -0.02 -0.07 -0.02 0.06 0.12 0.07 0.08 -0.01 0.04 11 8 -0.02 0.03 -0.04 -0.11 0.02 -0.17 0.15 0.04 0.15 12 6 -0.07 0.06 0.09 0.18 0.00 0.10 -0.07 0.04 -0.11 13 1 -0.05 0.09 0.09 0.35 0.25 0.06 -0.21 -0.17 -0.08 14 1 -0.05 0.14 0.14 0.24 -0.11 0.24 -0.12 0.11 -0.23 15 1 -0.13 -0.02 0.14 0.15 -0.14 0.19 -0.03 0.18 -0.19 16 6 0.06 0.07 -0.05 -0.05 -0.08 -0.05 -0.07 -0.04 -0.02 17 8 0.04 0.02 -0.01 -0.06 0.00 -0.08 -0.08 0.01 -0.04 18 8 0.06 0.08 -0.07 0.00 -0.12 0.04 -0.09 -0.12 0.08 19 6 -0.04 -0.08 0.06 0.10 0.09 0.03 0.03 0.11 -0.03 20 1 -0.17 -0.02 0.08 0.17 0.09 0.03 0.17 0.07 -0.04 21 1 -0.09 -0.14 0.12 0.23 0.12 0.03 0.13 0.17 -0.07 22 1 0.07 -0.18 0.08 -0.03 0.22 0.03 -0.12 0.25 -0.05 10 11 12 A A A Frequencies -- 189.3382 219.1093 261.0508 Red. masses -- 3.7390 4.4073 4.6735 Frc consts -- 0.0790 0.1247 0.1876 IR Inten -- 4.2861 6.1320 12.9908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.19 0.00 0.02 -0.01 -0.01 0.05 -0.01 2 6 0.09 -0.06 0.07 0.00 -0.03 0.14 0.04 -0.02 -0.06 3 6 -0.10 -0.04 0.00 0.16 0.20 -0.18 0.01 0.16 0.06 4 6 0.07 0.08 -0.02 0.07 0.11 -0.11 0.02 0.17 0.07 5 1 -0.16 0.07 0.42 -0.10 0.02 0.02 -0.07 0.04 -0.09 6 1 0.03 -0.10 0.16 -0.06 -0.02 0.34 0.06 -0.03 -0.20 7 1 -0.23 -0.11 0.13 0.25 0.31 -0.31 -0.09 0.20 0.07 8 1 0.28 0.16 -0.19 -0.01 0.05 -0.02 -0.02 0.21 0.04 9 6 0.13 -0.08 -0.06 -0.01 -0.05 0.00 -0.05 0.00 0.01 10 8 0.10 -0.11 -0.05 -0.03 -0.03 -0.08 -0.12 -0.08 0.03 11 8 0.08 0.02 -0.11 -0.07 -0.05 -0.09 -0.06 0.00 0.02 12 6 -0.09 0.10 0.08 -0.07 -0.02 0.10 0.06 -0.04 -0.03 13 1 -0.12 0.09 0.11 -0.03 0.06 0.10 0.11 0.00 -0.06 14 1 -0.07 0.30 0.12 -0.04 0.06 0.17 0.06 -0.16 -0.04 15 1 -0.21 -0.02 0.16 -0.15 -0.13 0.17 0.12 0.00 -0.06 16 6 -0.08 -0.03 -0.08 0.04 0.03 0.03 -0.01 -0.04 -0.07 17 8 -0.12 -0.01 -0.06 0.00 -0.05 0.10 0.18 -0.24 -0.09 18 8 -0.02 -0.01 -0.06 -0.09 -0.13 0.17 -0.06 -0.08 -0.08 19 6 -0.02 0.07 0.08 0.05 0.03 -0.11 0.00 0.18 0.17 20 1 -0.09 0.13 0.11 0.28 -0.08 -0.14 -0.08 0.29 0.21 21 1 0.09 0.04 0.14 0.03 0.13 -0.22 0.29 0.14 0.28 22 1 -0.06 0.11 0.11 -0.08 0.14 -0.16 -0.14 0.33 0.22 13 14 15 A A A Frequencies -- 281.5038 357.8590 398.8269 Red. masses -- 5.6281 3.6338 4.2438 Frc consts -- 0.2628 0.2742 0.3977 IR Inten -- 22.6159 4.4523 5.2683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 -0.09 0.21 0.00 -0.17 0.01 0.03 0.06 2 6 -0.19 0.02 0.03 0.15 0.00 0.12 0.05 0.01 -0.17 3 6 0.00 -0.01 0.08 -0.03 -0.03 0.04 -0.03 0.12 0.07 4 6 -0.13 -0.03 -0.04 0.07 -0.03 0.13 0.06 0.18 0.12 5 1 -0.09 -0.03 -0.15 0.36 -0.06 -0.61 -0.04 0.03 -0.02 6 1 -0.23 -0.01 0.14 0.18 0.02 0.05 0.17 0.01 -0.55 7 1 0.05 -0.06 0.08 -0.04 0.08 -0.04 -0.22 0.14 0.15 8 1 -0.22 0.04 -0.03 -0.03 -0.15 0.25 0.13 0.27 -0.01 9 6 0.02 0.00 -0.02 0.03 -0.01 0.11 -0.09 0.02 0.01 10 8 0.25 0.24 -0.10 0.00 0.05 -0.09 0.03 0.12 -0.01 11 8 0.08 -0.09 0.00 -0.05 -0.08 -0.07 -0.04 -0.11 0.04 12 6 -0.21 0.00 0.11 -0.06 -0.07 0.06 -0.10 -0.12 0.06 13 1 -0.32 -0.10 0.17 -0.05 -0.02 0.07 -0.13 -0.14 0.08 14 1 -0.21 0.29 0.11 -0.05 0.01 0.10 -0.10 -0.03 0.06 15 1 -0.35 -0.09 0.17 -0.12 -0.15 0.11 -0.13 -0.13 0.07 16 6 0.03 -0.02 0.02 -0.06 -0.02 0.01 0.00 -0.05 -0.09 17 8 0.19 -0.13 -0.03 -0.05 0.05 -0.03 -0.16 0.04 -0.04 18 8 0.02 -0.01 -0.03 -0.07 0.04 -0.06 0.12 -0.09 0.01 19 6 0.02 0.04 0.07 -0.09 0.07 0.02 0.14 -0.12 -0.03 20 1 -0.03 0.08 0.08 -0.15 0.12 0.04 0.17 -0.16 -0.05 21 1 0.10 0.01 0.11 -0.02 0.05 0.07 0.07 -0.10 -0.07 22 1 0.00 0.06 0.09 -0.11 0.09 0.04 0.16 -0.14 -0.05 16 17 18 A A A Frequencies -- 437.3041 545.2522 596.1466 Red. masses -- 3.9517 4.9616 4.0388 Frc consts -- 0.4453 0.8691 0.8457 IR Inten -- 2.2078 3.3428 5.7901 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 0.15 0.01 0.32 0.02 -0.07 0.07 0.08 2 6 0.06 0.00 -0.17 0.10 0.18 -0.07 0.09 -0.12 -0.03 3 6 0.08 -0.08 -0.12 -0.08 -0.07 -0.07 -0.09 -0.04 -0.09 4 6 0.15 -0.07 -0.08 -0.07 -0.04 -0.10 -0.07 -0.04 -0.06 5 1 0.06 -0.06 0.40 0.03 0.34 0.31 -0.11 0.04 -0.02 6 1 0.20 0.13 -0.39 0.07 0.11 -0.08 0.15 -0.38 -0.66 7 1 0.07 -0.20 -0.01 0.12 0.04 -0.25 -0.04 -0.12 -0.05 8 1 0.35 -0.01 -0.23 -0.07 -0.31 0.12 0.07 -0.06 -0.12 9 6 -0.11 0.03 -0.06 0.05 0.09 -0.03 0.12 -0.05 0.32 10 8 0.04 0.11 0.03 -0.11 -0.09 0.07 0.01 0.07 -0.13 11 8 -0.02 -0.06 0.07 0.08 -0.15 -0.04 -0.12 0.05 -0.02 12 6 -0.06 -0.08 0.03 -0.08 -0.15 0.06 0.02 0.03 -0.01 13 1 -0.08 -0.11 0.04 -0.17 -0.19 0.11 0.09 0.10 -0.05 14 1 -0.07 -0.04 0.02 -0.09 0.14 0.05 0.03 -0.14 0.02 15 1 -0.06 -0.06 0.02 -0.19 -0.24 0.12 0.07 0.07 -0.04 16 6 0.04 0.08 0.01 -0.08 -0.05 0.11 -0.03 0.08 -0.02 17 8 0.04 -0.01 0.06 0.11 -0.02 -0.03 0.06 -0.07 -0.01 18 8 -0.13 0.04 0.00 0.05 0.07 0.04 0.03 0.05 0.08 19 6 -0.14 0.11 0.01 0.02 -0.02 0.00 0.03 -0.02 0.00 20 1 -0.15 0.14 0.03 0.04 -0.05 -0.01 0.08 -0.07 -0.02 21 1 -0.05 0.10 0.05 -0.09 -0.01 -0.04 -0.11 0.01 -0.07 22 1 -0.18 0.16 0.03 0.08 -0.07 -0.01 0.07 -0.07 -0.02 19 20 21 A A A Frequencies -- 623.8827 671.6391 731.8710 Red. masses -- 4.9513 5.0134 3.7566 Frc consts -- 1.1355 1.3325 1.1855 IR Inten -- 37.6847 29.5572 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.10 0.08 0.04 0.02 0.21 -0.08 2 6 0.05 -0.12 -0.02 -0.05 0.04 -0.06 0.20 -0.09 0.00 3 6 0.02 0.03 -0.03 0.21 0.00 0.12 -0.01 -0.05 0.08 4 6 0.08 0.09 -0.07 -0.04 -0.03 -0.09 -0.09 -0.03 -0.04 5 1 -0.24 -0.02 0.25 -0.11 0.10 0.22 -0.21 0.24 0.37 6 1 0.03 -0.06 0.09 -0.06 -0.17 -0.33 0.05 -0.05 0.44 7 1 0.23 0.43 -0.45 0.33 -0.01 0.05 0.07 -0.09 0.07 8 1 -0.05 -0.06 0.11 -0.13 0.01 -0.05 -0.25 -0.25 0.22 9 6 -0.08 -0.08 -0.03 0.13 0.04 0.19 -0.10 -0.10 -0.12 10 8 0.08 0.06 -0.03 -0.06 -0.01 -0.04 0.11 0.02 -0.02 11 8 -0.09 0.06 0.07 0.00 -0.02 -0.05 -0.13 0.05 0.11 12 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.02 13 1 0.07 0.06 -0.05 -0.02 -0.01 0.01 0.06 0.03 -0.04 14 1 0.01 -0.18 -0.01 0.00 0.05 0.01 -0.02 -0.32 0.02 15 1 0.09 0.11 -0.06 -0.03 -0.04 0.02 0.08 0.09 -0.05 16 6 -0.20 -0.31 0.30 0.16 -0.14 0.08 0.11 0.08 -0.08 17 8 0.06 0.09 -0.09 -0.07 0.16 0.09 -0.02 0.01 0.05 18 8 0.05 0.07 -0.06 -0.06 -0.15 -0.22 -0.02 -0.06 -0.03 19 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.00 -0.01 0.00 20 1 -0.04 0.01 0.00 -0.19 0.19 0.06 -0.03 0.03 0.01 21 1 -0.02 -0.02 0.02 0.38 -0.07 0.20 0.12 -0.02 0.05 22 1 0.04 -0.03 0.00 -0.20 0.18 0.06 -0.04 0.04 0.02 22 23 24 A A A Frequencies -- 837.2030 917.9054 941.8093 Red. masses -- 1.8030 2.1054 2.7626 Frc consts -- 0.7446 1.0452 1.4438 IR Inten -- 58.8235 8.8085 57.5583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.09 0.00 0.05 0.02 0.01 0.00 -0.03 2 6 0.00 0.01 0.13 -0.03 0.09 -0.10 0.14 -0.14 0.01 3 6 0.01 0.00 -0.05 0.05 0.07 -0.08 0.03 0.11 -0.11 4 6 -0.03 -0.02 -0.01 -0.04 -0.08 0.10 -0.15 -0.09 0.07 5 1 0.19 -0.01 -0.68 0.30 0.03 -0.16 -0.16 0.01 0.10 6 1 0.18 -0.07 -0.58 -0.18 0.09 0.43 0.09 -0.05 0.24 7 1 0.03 -0.09 0.02 -0.10 -0.16 0.18 -0.23 -0.35 0.38 8 1 0.14 0.02 -0.13 0.31 0.31 -0.38 0.08 0.28 -0.33 9 6 -0.08 -0.05 -0.12 0.09 -0.02 0.01 -0.09 0.04 0.01 10 8 0.04 -0.03 0.01 0.06 -0.06 -0.04 -0.07 0.09 0.04 11 8 0.00 0.01 0.02 -0.08 0.05 0.04 0.07 -0.04 -0.03 12 6 0.00 0.02 0.00 -0.05 -0.06 0.04 0.06 0.05 -0.04 13 1 0.02 0.03 -0.01 0.05 0.01 -0.04 -0.07 -0.03 0.05 14 1 0.00 -0.04 0.00 -0.04 -0.38 0.04 0.03 0.42 -0.04 15 1 0.02 0.02 -0.01 0.07 0.08 -0.05 -0.09 -0.10 0.05 16 6 0.01 -0.02 0.04 -0.02 -0.05 0.04 -0.04 -0.03 0.07 17 8 0.02 0.02 0.02 0.01 0.01 -0.01 0.02 0.02 0.01 18 8 0.00 -0.02 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.04 19 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.03 0.00 20 1 -0.02 0.03 0.01 0.01 0.00 0.00 0.00 0.02 0.01 21 1 0.09 -0.02 0.04 -0.01 0.01 -0.01 0.14 -0.04 0.05 22 1 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.03 0.03 0.00 25 26 27 A A A Frequencies -- 960.1700 980.1252 986.5510 Red. masses -- 2.0778 1.3037 1.9996 Frc consts -- 1.1286 0.7379 1.1467 IR Inten -- 47.7269 95.6587 2.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.03 0.07 -0.05 -0.14 2 6 -0.02 0.03 0.08 -0.03 0.01 -0.03 -0.06 0.07 0.10 3 6 0.16 0.06 0.03 -0.01 0.03 -0.08 -0.08 0.02 -0.06 4 6 -0.02 -0.04 -0.02 0.07 0.06 -0.03 -0.01 0.00 0.06 5 1 -0.03 0.07 0.37 0.01 -0.03 -0.12 -0.07 0.06 0.65 6 1 0.10 -0.04 -0.41 -0.06 0.01 0.08 0.13 0.05 -0.49 7 1 -0.09 -0.32 0.43 -0.34 -0.41 0.43 -0.13 0.01 -0.01 8 1 -0.20 -0.03 0.08 -0.22 -0.42 0.47 0.06 0.13 -0.09 9 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.01 10 8 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.01 11 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 12 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.01 13 1 0.02 0.02 -0.01 0.01 0.00 -0.01 0.04 0.03 -0.02 14 1 0.00 -0.06 0.01 0.00 -0.04 0.00 -0.01 -0.17 0.02 15 1 0.02 0.01 -0.01 0.01 0.02 -0.01 0.04 0.04 -0.02 16 6 -0.01 -0.09 -0.04 -0.02 0.00 0.04 -0.03 0.06 0.04 17 8 -0.05 -0.03 -0.08 0.02 0.02 0.02 0.04 0.02 0.04 18 8 0.04 0.04 0.06 -0.01 0.00 -0.02 -0.04 -0.01 -0.04 19 6 -0.08 0.07 0.02 0.03 -0.03 -0.01 0.07 -0.06 -0.02 20 1 0.07 -0.09 -0.04 -0.01 0.03 0.01 -0.04 0.06 0.03 21 1 -0.42 0.13 -0.16 0.15 -0.04 0.05 0.32 -0.10 0.11 22 1 0.07 -0.07 -0.05 -0.04 0.04 0.01 -0.05 0.06 0.03 28 29 30 A A A Frequencies -- 1064.3550 1069.0684 1069.7780 Red. masses -- 3.2381 1.2944 1.2539 Frc consts -- 2.1613 0.8716 0.8455 IR Inten -- 2.5542 4.1994 6.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.11 -0.01 0.02 -0.02 0.00 0.00 0.00 2 6 0.10 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 0.06 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 4 6 -0.13 -0.01 -0.15 0.02 0.00 0.03 0.00 0.00 0.00 5 1 0.17 -0.13 -0.14 -0.05 0.02 0.02 0.00 0.00 0.00 6 1 0.27 0.31 0.00 -0.06 -0.07 0.02 -0.01 -0.01 0.00 7 1 0.25 -0.08 0.06 -0.05 0.02 -0.01 0.00 0.02 -0.02 8 1 -0.48 0.14 -0.03 0.08 -0.02 0.01 0.01 0.00 0.00 9 6 0.06 0.08 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 10 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.06 0.11 -0.02 0.03 0.00 0.05 0.00 0.00 0.00 12 6 -0.10 -0.15 0.01 -0.06 0.00 -0.11 0.00 0.00 0.00 13 1 0.14 0.23 -0.02 0.23 0.67 0.03 0.01 0.02 0.00 14 1 -0.01 -0.33 0.13 0.09 -0.06 0.24 0.00 0.01 0.01 15 1 0.06 -0.16 0.05 -0.01 -0.55 0.26 0.00 -0.02 0.01 16 6 -0.09 0.06 0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 17 8 -0.03 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.07 0.03 -0.02 0.01 -0.01 0.00 0.03 0.03 -0.04 19 6 0.10 -0.06 0.02 -0.02 0.01 -0.01 -0.06 -0.08 0.08 20 1 0.06 -0.01 0.02 -0.03 0.01 -0.01 0.67 -0.12 0.04 21 1 0.12 -0.04 0.02 -0.03 0.00 0.00 0.09 0.17 -0.16 22 1 0.00 0.02 0.00 0.01 -0.01 0.01 -0.50 0.35 -0.28 31 32 33 A A A Frequencies -- 1093.8518 1119.4067 1121.0586 Red. masses -- 4.1927 1.9408 2.3004 Frc consts -- 2.9557 1.4329 1.7033 IR Inten -- 6.9185 124.1212 64.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.05 0.01 -0.01 0.01 0.02 -0.02 0.02 2 6 0.02 -0.11 0.05 -0.01 0.03 0.00 0.03 0.00 -0.01 3 6 -0.08 -0.03 -0.08 0.00 0.00 0.01 -0.01 0.01 0.01 4 6 0.02 0.02 0.07 -0.01 0.01 -0.02 -0.04 0.01 -0.03 5 1 -0.56 -0.05 -0.11 0.15 0.00 0.03 0.06 -0.02 0.00 6 1 -0.08 -0.34 -0.06 0.04 0.11 -0.01 0.11 0.19 0.02 7 1 -0.23 0.08 -0.06 0.00 0.02 0.00 0.01 0.00 0.00 8 1 0.13 -0.02 0.01 -0.09 0.05 0.00 -0.17 0.10 -0.01 9 6 0.05 0.13 -0.07 -0.02 -0.05 0.02 0.01 0.01 0.01 10 8 -0.06 0.05 0.04 0.04 -0.03 -0.02 -0.02 0.01 0.01 11 8 0.10 0.19 -0.08 -0.05 0.11 0.03 0.03 -0.11 -0.01 12 6 -0.10 -0.24 0.10 0.08 -0.12 -0.04 -0.05 0.13 0.02 13 1 0.05 -0.13 -0.05 -0.19 -0.15 0.18 0.15 0.14 -0.14 14 1 -0.07 -0.35 0.01 0.05 0.59 -0.04 -0.04 -0.43 0.03 15 1 0.10 0.15 -0.11 -0.25 -0.32 0.11 0.19 0.24 -0.08 16 6 0.09 -0.05 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 17 8 0.03 0.03 0.05 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 18 8 0.12 -0.07 0.01 0.09 0.00 0.06 0.14 -0.02 0.08 19 6 -0.15 0.08 -0.03 -0.09 -0.02 -0.08 -0.15 -0.01 -0.11 20 1 -0.02 0.00 -0.03 -0.15 0.18 0.02 -0.21 0.24 0.02 21 1 -0.10 0.04 -0.02 0.34 -0.10 0.13 0.45 -0.13 0.18 22 1 -0.03 -0.01 -0.02 -0.19 0.13 0.06 -0.27 0.17 0.08 34 35 36 A A A Frequencies -- 1132.6063 1191.4015 1199.8191 Red. masses -- 2.3205 1.8873 2.7603 Frc consts -- 1.7538 1.5784 2.3412 IR Inten -- 15.5599 115.9516 366.9298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.03 0.01 -0.02 -0.01 0.02 -0.06 0.03 2 6 -0.02 -0.04 0.01 0.00 0.00 0.01 0.05 -0.02 0.03 3 6 0.11 -0.03 0.04 0.00 0.02 0.01 -0.03 -0.01 -0.03 4 6 0.09 -0.04 0.05 0.02 0.02 0.04 -0.02 -0.01 -0.03 5 1 -0.20 0.04 -0.05 -0.18 -0.03 -0.04 -0.01 -0.06 -0.06 6 1 -0.25 -0.49 -0.01 -0.12 -0.24 -0.03 -0.12 -0.39 -0.09 7 1 0.23 -0.10 0.03 0.69 -0.45 0.03 -0.43 0.24 -0.01 8 1 0.25 -0.10 0.00 0.18 -0.09 0.04 -0.39 0.24 -0.02 9 6 0.00 0.03 -0.03 0.08 0.07 -0.06 0.18 0.18 -0.14 10 8 -0.03 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 11 8 0.02 0.02 -0.01 -0.06 -0.03 0.04 -0.14 -0.07 0.09 12 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.05 0.05 -0.04 13 1 0.02 0.00 -0.02 -0.10 -0.04 0.07 -0.25 -0.08 0.20 14 1 -0.01 -0.08 0.00 0.02 -0.01 0.02 0.04 -0.08 0.06 15 1 0.03 0.04 -0.02 -0.10 -0.07 0.04 -0.25 -0.14 0.09 16 6 -0.03 -0.01 -0.03 -0.12 0.12 0.05 0.08 -0.07 -0.02 17 8 -0.04 -0.04 -0.07 -0.01 -0.01 -0.02 0.01 0.01 0.02 18 8 -0.08 0.13 0.08 0.06 -0.08 -0.05 -0.02 0.04 0.02 19 6 0.08 -0.11 -0.05 -0.04 0.03 0.01 0.01 -0.01 -0.01 20 1 -0.17 0.24 0.08 0.07 -0.15 -0.06 -0.04 0.07 0.03 21 1 0.41 -0.13 0.14 0.02 0.00 0.02 -0.02 0.00 -0.01 22 1 -0.22 0.21 0.11 0.10 -0.11 -0.09 -0.06 0.06 0.05 37 38 39 A A A Frequencies -- 1210.5978 1237.3453 1237.7013 Red. masses -- 1.1507 1.0567 1.0568 Frc consts -- 0.9936 0.9532 0.9538 IR Inten -- 53.5881 29.9423 35.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.65 0.04 0.19 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 -0.59 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.19 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 -0.01 0.01 -0.03 0.00 -0.06 0.00 0.00 0.01 13 1 0.06 0.01 -0.05 -0.32 -0.17 0.20 0.03 0.01 -0.02 14 1 -0.01 0.01 -0.02 0.28 0.10 0.66 -0.03 -0.01 -0.06 15 1 0.06 0.04 -0.02 0.51 0.12 -0.08 -0.04 -0.02 0.01 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.04 20 1 0.02 -0.07 -0.03 -0.02 0.03 0.02 -0.17 0.39 0.17 21 1 0.02 0.00 0.02 0.03 0.05 -0.04 0.33 0.49 -0.45 22 1 0.04 -0.05 -0.05 0.02 -0.03 -0.03 0.24 -0.29 -0.31 40 41 42 A A A Frequencies -- 1246.5845 1247.5393 1269.0481 Red. masses -- 1.0706 1.0882 1.4103 Frc consts -- 0.9802 0.9979 1.3382 IR Inten -- 18.4767 51.9256 116.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 -0.02 0.01 0.00 0.00 0.00 0.01 -0.04 0.08 0.05 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.04 -0.06 5 1 0.07 0.00 0.03 0.09 0.01 0.03 0.35 -0.01 0.12 6 1 -0.02 -0.05 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 7 1 0.09 -0.06 0.00 0.01 0.00 0.00 -0.02 0.07 0.06 8 1 0.04 -0.03 0.01 0.06 -0.05 0.00 0.67 -0.57 0.01 9 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 0.01 12 6 -0.01 0.00 0.00 0.05 -0.02 -0.03 0.00 0.00 0.00 13 1 0.04 -0.04 -0.06 -0.29 0.34 0.51 0.00 -0.05 -0.03 14 1 -0.01 0.04 -0.01 0.07 -0.31 0.10 -0.01 -0.01 -0.01 15 1 0.06 -0.04 0.03 -0.49 0.32 -0.22 0.02 -0.05 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.02 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 19 6 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.35 0.52 0.20 0.04 0.06 0.02 -0.10 -0.03 -0.01 21 1 -0.28 0.06 -0.17 -0.03 0.01 -0.02 0.02 0.00 0.01 22 1 0.05 0.00 0.64 0.01 0.00 0.07 -0.05 0.04 -0.08 43 44 45 A A A Frequencies -- 1293.1414 1332.0491 1336.1143 Red. masses -- 1.6295 1.1906 1.2627 Frc consts -- 1.6054 1.2447 1.3282 IR Inten -- 190.6360 18.7107 126.4990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 0.02 -0.01 0.02 0.00 0.01 2 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 3 6 -0.12 0.01 -0.06 0.00 -0.01 -0.01 0.03 0.00 0.01 4 6 0.00 0.07 0.04 0.02 0.00 0.01 0.00 -0.02 -0.01 5 1 0.28 0.01 0.11 0.15 0.03 0.05 -0.12 -0.01 -0.04 6 1 0.00 -0.01 0.01 0.07 0.13 0.01 -0.04 -0.07 0.00 7 1 0.60 -0.44 -0.03 0.03 -0.02 -0.01 -0.11 0.08 0.01 8 1 -0.24 0.22 0.04 -0.02 0.03 0.01 0.03 -0.03 -0.01 9 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 10 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.03 0.04 -0.02 0.01 0.01 0.00 12 6 0.00 -0.01 0.00 0.02 0.07 -0.02 0.00 0.01 0.00 13 1 0.02 0.03 0.00 -0.28 -0.48 -0.01 -0.05 -0.08 0.00 14 1 0.00 0.03 0.00 0.04 -0.54 0.04 0.01 -0.10 0.01 15 1 0.01 0.03 -0.02 -0.15 -0.46 0.29 -0.03 -0.08 0.05 16 6 0.11 -0.11 -0.03 0.00 0.00 0.00 -0.06 0.05 0.02 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 18 8 -0.01 0.03 0.03 -0.01 0.00 0.00 0.05 -0.05 -0.02 19 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.07 -0.04 0.01 20 1 -0.27 0.03 0.02 0.06 -0.02 -0.01 -0.52 0.16 0.07 21 1 -0.16 0.03 -0.07 0.05 -0.01 0.03 -0.48 0.08 -0.25 22 1 -0.18 0.18 -0.12 0.05 -0.05 0.02 -0.38 0.37 -0.12 46 47 48 A A A Frequencies -- 1356.6396 1780.1078 1799.2598 Red. masses -- 2.2810 9.6468 10.9067 Frc consts -- 2.4734 18.0105 20.8032 IR Inten -- 128.1392 112.0186 163.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 0.06 0.26 0.19 0.06 0.40 0.15 0.09 2 6 0.03 0.18 -0.02 -0.27 -0.22 -0.04 -0.31 -0.20 -0.05 3 6 -0.05 0.04 0.00 -0.30 0.40 0.16 0.13 -0.21 -0.12 4 6 -0.10 0.01 -0.04 0.27 -0.41 -0.17 -0.24 0.24 0.06 5 1 -0.55 -0.08 -0.16 -0.17 0.08 -0.09 0.05 0.16 -0.03 6 1 -0.31 -0.57 0.03 -0.08 0.12 -0.08 -0.06 0.14 -0.06 7 1 0.07 -0.04 0.02 0.15 0.10 0.19 -0.22 0.02 -0.06 8 1 -0.01 -0.04 -0.03 -0.21 0.01 -0.17 -0.01 0.11 0.10 9 6 -0.09 -0.09 0.04 0.05 -0.02 -0.02 0.21 -0.24 -0.10 10 8 0.01 -0.01 -0.01 -0.03 0.03 0.01 -0.14 0.17 0.08 11 8 0.03 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 12 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.09 -0.14 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 14 1 0.02 -0.18 0.01 0.00 0.01 0.00 0.01 0.05 -0.01 15 1 -0.06 -0.13 0.08 0.00 0.00 0.00 0.02 0.00 0.00 16 6 0.05 -0.05 -0.02 0.05 -0.01 0.02 0.19 0.13 0.26 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.12 -0.09 -0.17 18 8 -0.01 0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 19 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 20 1 0.09 -0.04 -0.02 -0.01 0.01 0.00 -0.01 0.02 0.01 21 1 0.11 -0.02 0.06 0.00 0.00 0.00 -0.05 0.02 -0.02 22 1 0.07 -0.07 0.02 -0.01 0.01 0.00 -0.01 0.01 0.02 49 50 51 A A A Frequencies -- 1802.9821 1814.8096 2673.7045 Red. masses -- 11.8816 11.1952 1.0908 Frc consts -- 22.7566 21.7242 4.5943 IR Inten -- 390.9277 138.5154 57.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 -0.04 0.32 0.13 0.08 0.00 0.00 0.00 2 6 0.13 0.05 0.02 -0.24 -0.29 -0.03 0.00 0.00 0.00 3 6 -0.11 0.06 -0.02 0.11 -0.11 -0.03 0.00 0.00 0.00 4 6 0.07 -0.05 -0.01 -0.14 0.13 0.02 0.00 0.00 0.00 5 1 0.01 -0.07 0.03 0.07 0.13 0.01 0.00 0.00 0.00 6 1 -0.01 -0.11 0.04 -0.22 -0.07 -0.03 0.00 0.00 0.00 7 1 -0.15 0.16 0.02 0.02 -0.09 -0.12 0.01 0.01 0.01 8 1 0.03 -0.08 -0.05 -0.03 0.10 0.06 0.00 0.00 0.00 9 6 -0.21 0.26 0.11 -0.31 0.49 0.17 0.00 0.00 0.00 10 8 0.14 -0.17 -0.08 0.22 -0.27 -0.13 0.00 0.00 0.00 11 8 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.03 0.01 0.08 13 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 -0.45 0.27 -0.41 14 1 0.00 -0.05 0.01 -0.01 -0.08 0.01 0.04 0.00 0.03 15 1 -0.03 -0.01 0.00 -0.05 -0.02 0.01 0.03 -0.40 -0.61 16 6 0.40 0.23 0.50 -0.11 -0.05 -0.12 0.00 0.00 0.00 17 8 -0.23 -0.17 -0.33 0.05 0.04 0.08 0.00 0.00 0.00 18 8 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.02 0.05 0.02 0.01 -0.01 0.00 0.00 -0.02 0.06 21 1 -0.09 0.03 -0.04 0.02 -0.01 0.01 0.00 0.01 0.00 22 1 -0.03 0.03 0.03 0.01 -0.01 -0.01 -0.04 -0.04 0.00 52 53 54 A A A Frequencies -- 2674.8374 2689.6095 2690.3016 Red. masses -- 1.0907 1.0920 1.0918 Frc consts -- 4.5978 4.6543 4.6558 IR Inten -- 66.8125 67.2809 57.5201 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 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.05 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 9 6 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 6 0.00 0.00 -0.01 -0.08 0.03 0.03 0.00 0.00 0.00 13 1 0.04 -0.02 0.03 0.30 -0.17 0.34 -0.01 0.00 -0.01 14 1 -0.01 0.00 0.00 0.70 0.02 -0.31 -0.01 0.00 0.00 15 1 0.00 0.04 0.06 -0.03 -0.21 -0.36 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 0.06 -0.05 0.00 0.00 0.00 0.01 0.05 0.07 20 1 0.01 -0.24 0.66 0.00 0.00 0.00 0.01 0.20 -0.39 21 1 0.02 0.03 -0.02 0.00 -0.01 0.00 0.14 -0.56 -0.51 22 1 -0.49 -0.50 0.03 0.00 0.00 0.00 -0.32 -0.31 0.07 55 56 57 A A A Frequencies -- 2696.0673 2714.0392 2719.6952 Red. masses -- 1.0702 1.0713 1.0727 Frc consts -- 4.5834 4.6495 4.6750 IR Inten -- 40.1043 42.2817 250.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 3 6 -0.02 -0.04 -0.05 0.01 0.02 0.02 -0.01 -0.02 -0.02 4 6 0.01 0.02 0.02 0.02 0.02 0.03 -0.02 -0.03 -0.04 5 1 0.00 0.08 -0.01 -0.02 0.72 -0.10 -0.01 0.55 -0.07 6 1 -0.04 0.02 -0.01 0.22 -0.11 0.07 0.28 -0.14 0.09 7 1 0.32 0.51 0.64 -0.11 -0.19 -0.24 0.11 0.19 0.23 8 1 -0.18 -0.24 -0.33 -0.21 -0.30 -0.40 0.27 0.38 0.51 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.04 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 22 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3739 2756.8333 2757.4719 Red. masses -- 1.0742 1.0221 1.0221 Frc consts -- 4.7427 4.5769 4.5787 IR Inten -- 226.4415 34.3634 23.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.03 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.39 0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.78 -0.39 0.25 0.02 -0.01 0.01 0.03 -0.01 0.01 7 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.05 -0.07 -0.09 0.00 0.00 -0.01 -0.01 -0.01 -0.01 9 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 13 1 0.02 -0.01 0.02 -0.37 0.20 -0.35 -0.10 0.05 -0.09 14 1 -0.02 0.00 0.01 0.56 0.00 -0.24 0.15 0.00 -0.06 15 1 0.00 -0.01 -0.02 -0.01 0.26 0.44 0.00 0.07 0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 20 1 0.00 -0.01 0.02 0.00 -0.05 0.13 0.01 0.19 -0.50 21 1 0.00 -0.01 -0.01 0.03 -0.12 -0.11 -0.10 0.44 0.41 22 1 0.01 0.01 0.00 0.10 0.10 -0.01 -0.36 -0.38 0.04 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 -- 1083.802704275.158524968.08173 X 0.99997 -0.00402 -0.00599 Y 0.00391 0.99982 -0.01832 Z 0.00606 0.01830 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.02026 0.01743 Rotational constants (GHZ): 1.66519 0.42215 0.36327 Zero-point vibrational energy 411079.6 (Joules/Mol) 98.25039 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.56 29.77 34.82 39.15 85.26 (Kelvin) 141.27 158.38 190.31 241.01 272.42 315.25 375.59 405.02 514.88 573.82 629.18 784.50 857.72 897.63 966.34 1053.00 1204.55 1320.66 1355.05 1381.47 1410.18 1419.43 1531.37 1538.15 1539.17 1573.81 1610.57 1612.95 1629.57 1714.16 1726.27 1741.78 1780.26 1780.77 1793.55 1794.93 1825.87 1860.54 1916.52 1922.37 1951.90 2561.17 2588.73 2594.09 2611.10 3846.86 3848.49 3869.74 3870.74 3879.03 3904.89 3913.03 3938.47 3966.46 3967.38 Zero-point correction= 0.156572 (Hartree/Particle) Thermal correction to Energy= 0.170863 Thermal correction to Enthalpy= 0.171807 Thermal correction to Gibbs Free Energy= 0.110319 Sum of electronic and zero-point Energies= -0.068413 Sum of electronic and thermal Energies= -0.054123 Sum of electronic and thermal Enthalpies= -0.053178 Sum of electronic and thermal Free Energies= -0.114667 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.218 46.795 129.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.510 Vibrational 105.441 40.833 56.603 Vibration 1 0.593 1.986 7.207 Vibration 2 0.593 1.986 6.567 Vibration 3 0.593 1.985 6.256 Vibration 4 0.593 1.984 6.023 Vibration 5 0.597 1.974 4.482 Vibration 6 0.604 1.950 3.490 Vibration 7 0.606 1.941 3.268 Vibration 8 0.612 1.921 2.913 Vibration 9 0.624 1.882 2.463 Vibration 10 0.633 1.855 2.234 Vibration 11 0.647 1.812 1.966 Vibration 12 0.669 1.744 1.655 Vibration 13 0.681 1.708 1.525 Vibration 14 0.733 1.559 1.131 Vibration 15 0.765 1.473 0.967 Vibration 16 0.798 1.389 0.835 Vibration 17 0.900 1.150 0.554 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.180736D-50 -50.742954 -116.839970 Total V=0 0.188363D+22 21.274995 48.987485 Vib (Bot) 0.120727D-64 -64.918197 -149.479672 Vib (Bot) 1 0.138238D+02 1.140627 2.626390 Vib (Bot) 2 0.100107D+02 1.000466 2.303657 Vib (Bot) 3 0.855810D+01 0.932377 2.146878 Vib (Bot) 4 0.761051D+01 0.881414 2.029530 Vib (Bot) 5 0.348509D+01 0.542213 1.248493 Vib (Bot) 6 0.209091D+01 0.320335 0.737598 Vib (Bot) 7 0.186057D+01 0.269647 0.620885 Vib (Bot) 8 0.154034D+01 0.187615 0.432001 Vib (Bot) 9 0.120401D+01 0.080631 0.185659 Vib (Bot) 10 0.105731D+01 0.024201 0.055725 Vib (Bot) 11 0.903100D+00 -0.044264 -0.101922 Vib (Bot) 12 0.743653D+00 -0.128630 -0.296181 Vib (Bot) 13 0.682438D+00 -0.165937 -0.382083 Vib (Bot) 14 0.512915D+00 -0.289954 -0.667644 Vib (Bot) 15 0.447285D+00 -0.349416 -0.804559 Vib (Bot) 16 0.396158D+00 -0.402132 -0.925942 Vib (Bot) 17 0.289127D+00 -0.538912 -1.240891 Vib (Bot) 18 0.251467D+00 -0.599519 -1.380443 Vib (V=0) 0.125821D+08 7.099752 16.347783 Vib (V=0) 1 0.143328D+02 1.156332 2.662552 Vib (V=0) 2 0.105232D+02 1.022148 2.353583 Vib (V=0) 3 0.907269D+01 0.957736 2.205269 Vib (V=0) 4 0.812691D+01 0.909926 2.095181 Vib (V=0) 5 0.402077D+01 0.604309 1.391473 Vib (V=0) 6 0.264986D+01 0.423223 0.974506 Vib (V=0) 7 0.242659D+01 0.384996 0.886486 Vib (V=0) 8 0.211946D+01 0.326224 0.751159 Vib (V=0) 9 0.180370D+01 0.256165 0.589842 Vib (V=0) 10 0.166957D+01 0.222605 0.512567 Vib (V=0) 11 0.153227D+01 0.185336 0.426753 Vib (V=0) 12 0.139611D+01 0.144921 0.333692 Vib (V=0) 13 0.134600D+01 0.129046 0.297140 Vib (V=0) 14 0.121630D+01 0.085040 0.195811 Vib (V=0) 15 0.117087D+01 0.068508 0.157745 Vib (V=0) 16 0.113792D+01 0.056111 0.129201 Vib (V=0) 17 0.107758D+01 0.032448 0.074714 Vib (V=0) 18 0.105967D+01 0.025173 0.057962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.171748D+07 6.234892 14.356369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001186 -0.000002158 0.000000736 2 6 0.000001163 -0.000000195 0.000001161 3 6 -0.000001335 0.000000462 0.000001912 4 6 -0.000001503 -0.000001482 -0.000003220 5 1 -0.000000515 0.000000328 -0.000000023 6 1 0.000000408 0.000000310 -0.000000554 7 1 0.000000395 0.000001006 -0.000000137 8 1 0.000000826 0.000000463 0.000000423 9 6 0.000001316 0.000005815 -0.000000114 10 8 0.000001162 -0.000001112 -0.000000184 11 8 -0.000000914 -0.000000878 -0.000001351 12 6 -0.000000314 -0.000001529 0.000002642 13 1 0.000000203 0.000000344 -0.000000776 14 1 -0.000001246 -0.000001788 0.000000231 15 1 -0.000000607 0.000000448 -0.000000357 16 6 0.000000773 0.000000378 -0.000001188 17 8 -0.000001227 0.000000655 -0.000000080 18 8 -0.000000907 -0.000000892 0.000003045 19 6 -0.000001673 0.000000872 0.000000366 20 1 -0.000000511 -0.000001001 -0.000000896 21 1 0.000002427 -0.000000188 -0.000001102 22 1 0.000000890 0.000000142 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005815 RMS 0.000001344 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 0.000004116 RMS 0.000001168 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 --- 0.00004 0.00011 0.00098 0.00124 0.00368 Eigenvalues --- 0.01568 0.01586 0.01759 0.02200 0.02341 Eigenvalues --- 0.02388 0.03121 0.03452 0.05052 0.05075 Eigenvalues --- 0.05998 0.06005 0.06044 0.06048 0.10631 Eigenvalues --- 0.10708 0.10862 0.11319 0.11399 0.11450 Eigenvalues --- 0.12157 0.12636 0.13100 0.13909 0.14210 Eigenvalues --- 0.14304 0.14627 0.14815 0.14854 0.17334 Eigenvalues --- 0.17669 0.21465 0.21526 0.23948 0.25874 Eigenvalues --- 0.25895 0.26289 0.26307 0.26642 0.27085 Eigenvalues --- 0.27240 0.27711 0.27736 0.33975 0.36720 Eigenvalues --- 0.37287 0.41361 0.42182 0.44174 0.50389 Eigenvalues --- 0.50462 0.76725 0.79878 0.90674 0.91135 Angle between quadratic step and forces= 78.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01107571 RMS(Int)= 0.00014362 Iteration 2 RMS(Cart)= 0.00014752 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52713 0.00000 0.00000 0.00000 0.00000 2.52713 R2 2.77202 0.00000 0.00000 -0.00001 -0.00001 2.77201 R3 2.08085 0.00000 0.00000 0.00000 0.00000 2.08086 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.79477 0.00000 0.00000 -0.00001 -0.00001 2.79475 R6 2.52803 0.00000 0.00000 0.00000 0.00000 2.52802 R7 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08059 R8 2.79607 0.00000 0.00000 0.00000 0.00000 2.79607 R9 2.08152 0.00000 0.00000 0.00001 0.00001 2.08152 R10 2.28518 0.00000 0.00000 0.00000 0.00000 2.28518 R11 2.60570 0.00000 0.00000 0.00002 0.00002 2.60572 R12 2.74637 0.00000 0.00000 0.00000 0.00000 2.74637 R13 2.06807 0.00000 0.00000 0.00002 0.00002 2.06809 R14 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R15 2.06914 0.00000 0.00000 -0.00005 -0.00005 2.06910 R16 2.28883 0.00000 0.00000 0.00000 0.00000 2.28883 R17 2.60200 0.00000 0.00000 -0.00001 -0.00001 2.60199 R18 2.74538 0.00000 0.00000 0.00000 0.00000 2.74538 R19 2.06834 0.00000 0.00000 -0.00012 -0.00012 2.06822 R20 2.06963 0.00000 0.00000 -0.00001 -0.00001 2.06962 R21 2.06816 0.00000 0.00000 0.00015 0.00015 2.06831 A1 2.22183 0.00000 0.00000 0.00001 0.00001 2.22184 A2 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 A3 1.97806 0.00000 0.00000 0.00000 0.00000 1.97806 A4 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A5 2.18149 0.00000 0.00000 0.00001 0.00001 2.18149 A6 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A7 2.15907 0.00000 0.00000 0.00000 0.00000 2.15907 A8 2.10280 0.00000 0.00000 0.00000 0.00000 2.10279 A9 2.02117 0.00000 0.00000 0.00000 0.00000 2.02118 A10 2.17637 0.00000 0.00000 0.00000 0.00000 2.17637 A11 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A12 2.10930 0.00000 0.00000 -0.00001 -0.00001 2.10929 A13 2.26954 0.00000 0.00000 0.00003 0.00003 2.26957 A14 1.88823 0.00000 0.00000 0.00001 0.00001 1.88824 A15 2.12480 0.00000 0.00000 -0.00004 -0.00004 2.12476 A16 2.03426 0.00000 0.00000 -0.00007 -0.00007 2.03420 A17 1.90466 0.00000 0.00000 0.00047 0.00047 1.90513 A18 1.78929 0.00000 0.00000 -0.00007 -0.00007 1.78922 A19 1.92056 0.00000 0.00000 -0.00041 -0.00041 1.92015 A20 1.95454 0.00000 0.00000 0.00003 0.00003 1.95457 A21 1.93282 0.00000 0.00000 -0.00003 -0.00003 1.93279 A22 1.95648 0.00000 0.00000 0.00001 0.00001 1.95650 A23 2.25881 0.00000 0.00000 -0.00002 -0.00002 2.25879 A24 1.89805 0.00000 0.00000 -0.00001 -0.00001 1.89804 A25 2.12631 0.00000 0.00000 0.00003 0.00003 2.12633 A26 2.03319 0.00000 0.00000 0.00006 0.00006 2.03325 A27 1.91161 0.00000 0.00000 -0.00178 -0.00178 1.90984 A28 1.78802 0.00000 0.00000 0.00008 0.00008 1.78810 A29 1.91464 0.00000 0.00000 0.00171 0.00171 1.91635 A30 1.95486 0.00000 0.00000 -0.00009 -0.00009 1.95477 A31 1.93264 0.00000 0.00000 0.00004 0.00004 1.93268 A32 1.95656 0.00000 0.00000 0.00003 0.00003 1.95659 D1 3.08497 0.00000 0.00000 0.00003 0.00003 3.08500 D2 -0.04189 0.00000 0.00000 0.00003 0.00003 -0.04186 D3 -0.02610 0.00000 0.00000 0.00002 0.00002 -0.02608 D4 3.13022 0.00000 0.00000 0.00002 0.00002 3.13024 D5 0.84809 0.00000 0.00000 0.00006 0.00006 0.84816 D6 -2.32370 0.00000 0.00000 0.00005 0.00005 -2.32365 D7 -2.32247 0.00000 0.00000 0.00007 0.00007 -2.32240 D8 0.78892 0.00000 0.00000 0.00006 0.00006 0.78898 D9 -0.82773 0.00000 0.00000 0.00031 0.00031 -0.82742 D10 2.35204 0.00000 0.00000 0.00018 0.00018 2.35222 D11 2.32756 0.00000 0.00000 0.00031 0.00031 2.32787 D12 -0.77586 0.00000 0.00000 0.00017 0.00017 -0.77568 D13 -0.05488 0.00000 0.00000 0.00000 0.00000 -0.05487 D14 3.11875 0.00000 0.00000 0.00001 0.00001 3.11876 D15 3.10549 0.00000 0.00000 0.00002 0.00002 3.10551 D16 -0.00407 0.00000 0.00000 0.00003 0.00003 -0.00404 D17 0.06921 0.00000 0.00000 -0.00031 -0.00031 0.06891 D18 -3.06578 0.00000 0.00000 0.00026 0.00026 -3.06552 D19 -3.05503 0.00000 0.00000 -0.00029 -0.00029 -3.05532 D20 0.09317 0.00000 0.00000 0.00027 0.00027 0.09344 D21 3.13574 0.00000 0.00000 -0.00030 -0.00030 3.13544 D22 0.02852 0.00000 0.00000 -0.00042 -0.00042 0.02810 D23 1.19198 0.00000 0.00000 -0.00716 -0.00716 1.18481 D24 -3.01640 0.00000 0.00000 -0.00696 -0.00696 -3.02337 D25 -0.93216 0.00000 0.00000 -0.00717 -0.00717 -0.93933 D26 -3.13478 0.00000 0.00000 0.00136 0.00136 -3.13342 D27 0.01282 0.00000 0.00000 0.00188 0.00188 0.01469 D28 1.08000 0.00000 0.00000 0.02856 0.02856 1.10856 D29 -3.12557 0.00000 0.00000 0.02771 0.02771 -3.09786 D30 -1.04463 0.00000 0.00000 0.02857 0.02857 -1.01606 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.056956 0.001800 NO RMS Displacement 0.011080 0.001200 NO Predicted change in Energy=-5.462570D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3373 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4669 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1011 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4789 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3378 -DE/DX = 0.0 ! ! R7 R(3,7) 1.101 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4796 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1015 -DE/DX = 0.0 ! ! R10 R(9,10) 1.2093 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3789 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4533 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0944 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(16,17) 1.2112 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3769 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4528 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0945 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.3016 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.3435 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.3347 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4959 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.9901 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.5093 -DE/DX = 0.0 ! ! A7 A(4,3,7) 123.7058 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.4815 -DE/DX = 0.0 ! ! A9 A(7,3,16) 115.8047 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.6968 -DE/DX = 0.0 ! ! A11 A(1,4,8) 114.4266 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.8538 -DE/DX = 0.0 ! ! A13 A(2,9,10) 130.0348 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.1876 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.7419 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5547 -DE/DX = 0.0 ! ! A17 A(11,12,13) 109.1287 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.5188 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.0397 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.9869 -DE/DX = 0.0 ! ! A21 A(13,12,15) 110.7423 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0981 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.4201 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.7504 -DE/DX = 0.0 ! ! A25 A(17,16,18) 121.8285 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.4931 -DE/DX = 0.0 ! ! A27 A(18,19,20) 109.5274 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.4461 -DE/DX = 0.0 ! ! A29 A(18,19,22) 109.7008 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.0052 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.7323 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.1024 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 176.756 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -2.4003 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -1.4954 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.3483 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 48.5921 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -133.1384 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -133.068 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 45.2016 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -47.4253 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 134.7621 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 133.3592 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -44.4534 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -3.1442 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 178.6911 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) 177.9317 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -0.233 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 3.9656 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -175.6561 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -175.0402 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 5.3381 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) 179.6646 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 1.6339 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 68.2953 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -172.8272 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -53.409 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -179.6097 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 0.7343 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 61.8793 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -179.082 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:47:26 2018.