Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\Ex_cybut_TScalc3_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.05263 0.387 0. C -0.1926 1.31038 -0.79464 C -2.14627 1.68727 -1.46629 C -2.30068 0.62831 -0.42815 H 0.35232 0.91152 -1.64866 H -2.15343 1.39541 -2.51501 H -3.2497 0.2127 -0.13825 H -0.67202 -0.29464 0.73939 C -2.52941 3.08936 -1.1948 C 0.35635 2.52563 -0.1584 O -2.12252 4.08703 -1.74598 O 0.05338 3.07464 0.87475 O -3.4836 3.13368 -0.20623 O 1.36557 3.00155 -0.97049 C -3.91184 4.45522 0.22523 H -4.82638 4.23878 0.78661 H -3.12902 4.87704 0.86495 H -4.10008 5.09954 -0.63985 C 1.98018 4.259 -0.57985 H 1.29212 5.07213 -0.83522 H 2.20454 4.25867 0.49201 H 2.88774 4.28416 -1.19148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3413 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0753 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4775 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.491 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4786 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2102 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3747 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2086 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4547 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0954 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.7812 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.6977 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 131.5211 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.6723 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6114 calculate D2E/DX2 analytically ! ! A6 A(5,2,10) 116.9462 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 118.6648 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.2521 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 115.4295 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 104.695 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 131.7027 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 123.598 calculate D2E/DX2 analytically ! ! A13 A(3,9,11) 127.6573 calculate D2E/DX2 analytically ! ! A14 A(3,9,13) 110.0273 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 122.2969 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 130.438 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 107.575 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 121.9864 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.5473 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 116.7141 calculate D2E/DX2 analytically ! ! A21 A(13,15,16) 102.6167 calculate D2E/DX2 analytically ! ! A22 A(13,15,17) 108.2198 calculate D2E/DX2 analytically ! ! A23 A(13,15,18) 110.5406 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 111.9422 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.202 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.9552 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 108.3014 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 110.4582 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 102.7287 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 110.9231 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.9288 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.1492 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -100.7893 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 104.4043 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 79.2449 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,10) -75.5615 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0637 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -179.1797 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,3) -179.9742 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,7) 0.7823 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,12) -14.943 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) 164.762 calculate D2E/DX2 analytically ! ! D11 D(5,2,10,12) -170.1736 calculate D2E/DX2 analytically ! ! D12 D(5,2,10,14) 9.5314 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 99.7482 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,7) -80.9299 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -105.5351 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,7) 73.7868 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,11) 156.4571 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,13) -25.0938 calculate D2E/DX2 analytically ! ! D19 D(6,3,9,11) -48.0593 calculate D2E/DX2 analytically ! ! D20 D(6,3,9,13) 130.3898 calculate D2E/DX2 analytically ! ! D21 D(3,9,13,15) 176.7777 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -4.6748 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) 175.4932 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,19) -4.7715 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,16) 165.3725 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,17) -76.1505 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,18) 45.5456 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) -75.8486 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) 45.8095 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) 165.5984 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052632 0.386997 0.000000 2 6 0 -0.192597 1.310377 -0.794644 3 6 0 -2.146272 1.687266 -1.466291 4 6 0 -2.300679 0.628309 -0.428152 5 1 0 0.352316 0.911518 -1.648656 6 1 0 -2.153427 1.395413 -2.515013 7 1 0 -3.249697 0.212698 -0.138253 8 1 0 -0.672017 -0.294640 0.739385 9 6 0 -2.529414 3.089361 -1.194800 10 6 0 0.356348 2.525633 -0.158403 11 8 0 -2.122519 4.087029 -1.745979 12 8 0 0.053380 3.074640 0.874750 13 8 0 -3.483597 3.133677 -0.206234 14 8 0 1.365566 3.001551 -0.970492 15 6 0 -3.911843 4.455217 0.225230 16 1 0 -4.826382 4.238776 0.786607 17 1 0 -3.129016 4.877036 0.864951 18 1 0 -4.100081 5.099543 -0.639846 19 6 0 1.980181 4.259003 -0.579846 20 1 0 1.292117 5.072132 -0.835216 21 1 0 2.204543 4.258670 0.492013 22 1 0 2.887737 4.284157 -1.191479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491224 0.000000 3 C 2.244272 2.100000 0.000000 4 C 1.341330 2.245783 1.490961 0.000000 5 H 2.228692 1.088740 2.622591 2.933977 0.000000 6 H 2.924712 2.609934 1.088599 2.228255 2.695084 7 H 2.208300 3.313851 2.270591 1.075829 3.967892 8 H 1.075261 2.271380 3.311553 2.206245 2.864754 9 C 3.303211 2.964055 1.478640 2.587826 3.640516 10 C 2.565946 1.477495 2.945596 3.276033 2.196870 11 O 4.228870 3.512753 2.416123 3.705557 4.027176 12 O 3.035107 2.441312 3.499107 3.636438 3.337070 13 O 3.673741 3.808061 2.338437 2.779462 4.661845 14 O 3.691264 2.306266 3.782350 4.400882 2.419674 15 C 4.977573 4.976239 3.693242 4.203330 5.852547 16 H 5.449417 5.705071 4.332291 4.570589 6.619673 17 H 5.021948 4.908958 4.071254 4.517736 5.844932 18 H 5.648401 5.445197 4.017962 4.824375 6.195247 19 C 4.952434 3.668991 4.942391 5.615221 3.872719 20 H 5.305273 4.044357 4.866014 5.729001 4.342306 21 H 5.083416 4.011757 5.420024 5.858605 4.383678 22 H 5.668685 4.299919 5.671033 6.392774 4.244062 6 7 8 9 10 6 H 0.000000 7 H 2.872214 0.000000 8 H 3.954992 2.769851 0.000000 9 C 2.180318 3.148061 4.317691 0.000000 10 C 3.623531 4.284114 3.133289 3.117616 0.000000 11 O 2.799494 4.343473 5.242138 1.210249 3.332137 12 O 4.379531 4.486335 3.449141 3.309695 1.208554 13 O 3.181411 2.931117 4.533490 1.374661 3.888082 14 O 4.165157 5.456279 4.235599 3.902422 1.380039 15 C 4.468037 4.309237 5.772518 2.406898 4.699779 16 H 5.111761 4.421607 6.149215 3.243947 5.539729 17 H 4.949508 4.772529 5.727027 2.792468 4.327137 18 H 4.585444 4.985579 6.538433 2.610709 5.168806 19 C 5.388110 6.627157 5.432328 4.699221 2.412264 20 H 5.311474 6.687894 5.927852 4.320276 2.796140 21 H 6.019331 6.820254 5.391514 5.159745 2.615776 22 H 5.959020 7.440038 6.112730 5.547348 3.250782 11 12 13 14 15 11 O 0.000000 12 O 3.553546 0.000000 13 O 2.265442 3.698948 0.000000 14 O 3.734485 2.265412 4.910797 0.000000 15 C 2.687547 4.248631 1.454656 5.603030 0.000000 16 H 3.707815 5.017475 2.002511 6.554261 1.094702 17 H 2.907594 3.657372 2.076648 5.204571 1.095442 18 H 2.481827 4.862661 2.105398 5.863804 1.094964 19 C 4.268675 2.689076 5.590958 1.453114 5.950008 20 H 3.668740 2.906618 5.192367 2.076295 5.346619 21 H 4.874580 2.485139 5.840214 2.103129 6.125356 22 H 5.044700 3.710231 6.548909 2.002728 6.947706 16 17 18 19 20 16 H 0.000000 17 H 1.815094 0.000000 18 H 1.817471 1.804686 0.000000 19 C 6.942399 5.345400 6.138379 0.000000 20 H 6.384420 4.740786 5.395806 1.095365 0.000000 21 H 7.037122 5.382222 6.460376 1.095089 1.804378 22 H 7.963825 6.386057 7.056823 1.094708 1.814891 21 22 21 H 0.000000 22 H 1.817016 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 -0.099287 2.351708 0.520562 2 6 0 -0.959322 1.428328 -0.274082 3 6 0 0.994353 1.051439 -0.945729 4 6 0 1.148760 2.110396 0.092410 5 1 0 -1.504235 1.827187 -1.128094 6 1 0 1.001508 1.343292 -1.994451 7 1 0 2.097778 2.526007 0.382309 8 1 0 -0.479902 3.033345 1.259947 9 6 0 1.377495 -0.350656 -0.674238 10 6 0 -1.508267 0.213072 0.362159 11 8 0 0.970600 -1.348324 -1.225417 12 8 0 -1.205299 -0.335935 1.395312 13 8 0 2.331678 -0.394972 0.314328 14 8 0 -2.517485 -0.262846 -0.449930 15 6 0 2.759924 -1.716512 0.745792 16 1 0 3.674463 -1.500071 1.307169 17 1 0 1.977097 -2.138331 1.385513 18 1 0 2.948162 -2.360838 -0.119284 19 6 0 -3.132100 -1.520298 -0.059284 20 1 0 -2.444036 -2.333427 -0.314654 21 1 0 -3.356462 -1.519965 1.012575 22 1 0 -4.039656 -1.545452 -0.670917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584488 0.7285109 0.5654956 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.187625678605 4.444084197349 0.983719678178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.812856161741 2.699148758230 -0.517939854963 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 1.879054594623 1.986932044086 -1.787168742937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.170841386746 3.988070782588 0.174629654931 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 -2.842592554818 3.452882956229 -2.131788649161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.892575543521 2.538454286167 -3.768966112469 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 3.964225442710 4.773461885616 0.722459371128 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 -0.906883887791 5.732191395162 2.380954834942 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 2.603088244395 -0.662643463613 -1.274125105394 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 C10 Shell 10 SP 6 bf 25 - 28 -2.850211700612 0.402647658672 0.684381389551 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 O11 Shell 11 SP 6 bf 29 - 32 1.834168271699 -2.547962813130 -2.315702465591 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.277685075363 -0.634825173200 2.636757612920 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 O13 Shell 13 SP 6 bf 37 - 40 4.406232801364 -0.746388430969 0.593993898889 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 O14 Shell 14 SP 6 bf 41 - 44 -4.757357261183 -0.496707166829 -0.850244415978 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 C15 Shell 15 SP 6 bf 45 - 48 5.215500647157 -3.243737043607 1.409342695088 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 H16 Shell 16 S 6 bf 49 - 49 6.943728864162 -2.834722699379 2.470191482389 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 H17 Shell 17 S 6 bf 50 - 50 3.736172067828 -4.040859542790 2.618240186544 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 H18 Shell 18 S 6 bf 51 - 51 5.571219006761 -4.461336697086 -0.225414029044 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 C19 Shell 19 SP 6 bf 52 - 55 -5.918811109188 -2.872947159647 -0.112030461071 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 -4.618558471438 -4.409538182321 -0.594609823626 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 -6.342793843862 -2.872317912811 1.913489501998 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 -7.633843395862 -2.920481460100 -1.267849324906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9425126060 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) = -0.156292910559 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9960 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 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= 66 RMS=1.51D-02 Max=9.36D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.04D-04 Max=1.01D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.08D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=5.29D-05 Max=7.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.64D-06 Max=8.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.64D-06 Max=1.43D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 65 RMS=3.35D-07 Max=3.79D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.44D-08 Max=7.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.15D-08 Max=1.18D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.18437 -1.18091 -1.12513 -1.12100 -1.09854 Alpha occ. eigenvalues -- -0.98948 -0.96810 -0.89492 -0.87753 -0.78290 Alpha occ. eigenvalues -- -0.76329 -0.70031 -0.66166 -0.64238 -0.63237 Alpha occ. eigenvalues -- -0.61858 -0.60903 -0.59605 -0.59145 -0.54703 Alpha occ. eigenvalues -- -0.53475 -0.53080 -0.52493 -0.51755 -0.48984 Alpha occ. eigenvalues -- -0.48036 -0.47402 -0.42449 -0.41661 -0.41571 Alpha occ. eigenvalues -- -0.40840 -0.38711 -0.37835 Alpha virt. eigenvalues -- -0.05192 0.00863 0.02538 0.04050 0.04693 Alpha virt. eigenvalues -- 0.04993 0.10686 0.10824 0.11741 0.12580 Alpha virt. eigenvalues -- 0.12809 0.13781 0.16233 0.16905 0.18220 Alpha virt. eigenvalues -- 0.18719 0.19412 0.19439 0.19501 0.19519 Alpha virt. eigenvalues -- 0.19723 0.20490 0.20696 0.20961 0.21057 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18437 -1.18091 -1.12513 -1.12100 -1.09854 1 1 C 1S 0.04210 0.03551 0.10093 -0.03884 0.44353 2 1PX -0.00363 -0.00766 0.02687 -0.00510 0.08210 3 1PY -0.02618 -0.01853 -0.02583 0.00891 -0.10159 4 1PZ -0.00981 -0.00344 -0.02447 0.00318 -0.11533 5 2 C 1S 0.08835 0.07827 0.05335 0.02219 0.36689 6 1PX -0.00063 -0.01872 0.03988 -0.04940 0.10757 7 1PY -0.05013 -0.05109 0.02151 -0.03141 0.04459 8 1PZ 0.03635 0.04731 0.01840 -0.02723 0.04098 9 3 C 1S 0.10539 -0.04224 0.10326 -0.01167 0.36642 10 1PX 0.00383 -0.01866 0.02551 0.00965 -0.04070 11 1PY -0.07444 0.06324 0.01369 -0.00712 0.07534 12 1PZ 0.01229 0.00900 0.06186 0.00217 0.09783 13 4 C 1S 0.03479 0.01779 0.12529 -0.02564 0.44609 14 1PX -0.01563 -0.01316 -0.02891 0.01544 -0.16124 15 1PY -0.02075 0.00324 -0.02913 -0.00153 -0.05587 16 1PZ -0.00577 0.00377 -0.01092 -0.00278 -0.03187 17 5 H 1S 0.02243 0.01749 0.01182 0.02739 0.13511 18 6 H 1S 0.03725 -0.01766 0.02205 -0.00650 0.13311 19 7 H 1S 0.00773 0.00350 0.04037 -0.00589 0.12778 20 8 H 1S 0.01129 0.01207 0.02749 -0.01274 0.12695 21 9 C 1S 0.39796 -0.30826 0.08981 0.01785 0.08809 22 1PX -0.04444 0.02550 0.21657 0.07038 -0.06941 23 1PY -0.18824 0.16999 0.13393 0.02316 0.12767 24 1PZ -0.06396 0.05809 0.25013 0.07448 -0.03779 25 10 C 1S 0.31952 0.38432 -0.01924 0.08301 0.07960 26 1PX 0.02576 0.01636 0.07217 -0.22281 0.02356 27 1PY -0.09813 -0.12827 0.02998 -0.03054 0.12138 28 1PZ 0.13426 0.17612 0.06336 -0.26661 -0.11991 29 11 O 1S 0.49677 -0.41329 -0.34384 -0.09421 -0.02342 30 1PX 0.09376 -0.08061 0.00505 0.00384 -0.01939 31 1PY 0.21076 -0.16852 -0.09187 -0.02883 0.03428 32 1PZ 0.12652 -0.10146 -0.00402 0.00022 -0.01025 33 12 O 1S 0.40615 0.50954 0.06638 -0.31580 -0.16679 34 1PX -0.05681 -0.07587 0.01255 -0.02403 0.02488 35 1PY 0.09079 0.11123 0.02186 -0.07173 0.00616 36 1PZ -0.18450 -0.22540 -0.00857 0.04869 0.02159 37 13 O 1S 0.20029 -0.16383 0.70570 0.22673 -0.18703 38 1PX -0.07591 0.05615 -0.07936 -0.01940 -0.02835 39 1PY -0.06463 0.05823 -0.10467 -0.04166 0.09578 40 1PZ -0.08141 0.06423 -0.07934 -0.02148 -0.01785 41 14 O 1S 0.14812 0.19206 -0.21818 0.73377 0.04184 42 1PX 0.05588 0.06521 -0.01607 0.06163 0.03865 43 1PY -0.01227 -0.01897 0.02528 -0.06622 0.04649 44 1PZ 0.08177 0.10432 -0.04278 0.13523 -0.00230 45 15 C 1S 0.07639 -0.06648 0.21278 0.07551 -0.12200 46 1PX -0.03327 0.02703 -0.05647 -0.01839 0.01778 47 1PY 0.03549 -0.03026 0.13470 0.04507 -0.05058 48 1PZ -0.03549 0.02973 -0.05652 -0.01897 0.02037 49 16 H 1S 0.01810 -0.01644 0.07278 0.02629 -0.04625 50 17 H 1S 0.03209 -0.02710 0.07623 0.02691 -0.04491 51 18 H 1S 0.04044 -0.03477 0.07578 0.02732 -0.04684 52 19 C 1S 0.05786 0.07710 -0.07497 0.23595 -0.03304 53 1PX 0.03029 0.03843 -0.02524 0.08098 -0.00105 54 1PY 0.03336 0.04408 -0.04360 0.14277 -0.00236 55 1PZ 0.00808 0.00981 0.00873 -0.03069 -0.00131 56 20 H 1S 0.02469 0.03190 -0.02738 0.08484 -0.01322 57 21 H 1S 0.03112 0.04084 -0.02775 0.08527 -0.01569 58 22 H 1S 0.01342 0.01860 -0.02569 0.08126 -0.01314 6 7 8 9 10 O O O O O Eigenvalues -- -0.98948 -0.96810 -0.89492 -0.87753 -0.78290 1 1 C 1S -0.08764 0.27157 -0.20500 -0.19945 -0.27848 2 1PX 0.10080 0.08583 0.12058 -0.18691 0.20367 3 1PY 0.03096 0.01363 0.01432 -0.08446 -0.03029 4 1PZ 0.00885 -0.02167 -0.01087 -0.04060 -0.04651 5 2 C 1S -0.32488 -0.05463 -0.26051 0.30066 -0.10891 6 1PX 0.10063 0.10598 0.03743 -0.06527 -0.06953 7 1PY 0.06605 0.13643 -0.04848 -0.09323 -0.20718 8 1PZ -0.04681 0.02684 -0.07629 -0.01949 -0.04570 9 3 C 1S 0.26459 -0.13526 0.36324 0.21498 0.10069 10 1PX 0.09039 -0.05407 0.06657 -0.02458 0.02927 11 1PY -0.06108 0.15768 -0.00622 -0.13014 0.21951 12 1PZ 0.02593 0.02536 -0.02786 -0.07918 0.02847 13 4 C 1S 0.12673 0.21213 0.14426 -0.27850 0.29742 14 1PX 0.05189 -0.10377 0.09514 0.04004 0.17506 15 1PY -0.05541 0.07279 -0.07664 -0.10856 -0.02184 16 1PZ -0.04760 0.05541 -0.10105 -0.10359 -0.07703 17 5 H 1S -0.14145 -0.03694 -0.10514 0.14393 -0.05684 18 6 H 1S 0.09844 -0.05182 0.17943 0.12042 0.06789 19 7 H 1S 0.06303 0.07288 0.07958 -0.14582 0.21045 20 8 H 1S -0.04490 0.10596 -0.11483 -0.09975 -0.20030 21 9 C 1S 0.22513 -0.24102 0.08365 0.12355 -0.22890 22 1PX 0.03021 -0.05036 -0.08595 -0.06297 -0.02635 23 1PY 0.17324 -0.16190 0.15665 0.14336 -0.04991 24 1PZ 0.02824 -0.05553 -0.09563 -0.05159 -0.03302 25 10 C 1S -0.27743 -0.19521 -0.05997 0.13888 0.22253 26 1PX 0.00792 0.03382 -0.07192 0.11261 -0.03508 27 1PY -0.15618 -0.05496 -0.12508 0.15593 -0.01037 28 1PZ 0.15463 0.11499 0.00208 -0.04728 -0.08073 29 11 O 1S -0.11612 0.14894 -0.09829 -0.14165 0.22776 30 1PX 0.00413 -0.00742 -0.01650 -0.01300 -0.05948 31 1PY 0.05669 -0.06046 0.05129 0.06474 -0.11615 32 1PZ 0.00324 -0.00969 -0.02248 -0.00677 -0.07457 33 12 O 1S 0.14489 0.08275 0.07072 -0.12216 -0.18601 34 1PX -0.00482 0.00573 -0.01533 0.02375 -0.05465 35 1PY -0.05437 -0.02776 -0.04043 0.05281 0.02753 36 1PZ 0.04417 0.04231 0.00563 -0.03706 -0.12795 37 13 O 1S -0.01020 -0.04877 -0.21327 -0.13446 0.17863 38 1PX -0.13001 0.16162 0.07491 0.01344 0.13875 39 1PY 0.17130 -0.19662 -0.09667 -0.04279 0.00032 40 1PZ -0.13336 0.16706 0.07473 0.01493 0.14345 41 14 O 1S 0.01265 -0.02231 0.14189 -0.24197 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orbital populations: 1 1 1 C 1S 1.11246 2 1PX 0.98133 3 1PY 1.01925 4 1PZ 1.02624 5 2 C 1S 1.15766 6 1PX 0.97985 7 1PY 1.00344 8 1PZ 1.05464 9 3 C 1S 1.15802 10 1PX 0.95718 11 1PY 0.99292 12 1PZ 1.08911 13 4 C 1S 1.11316 14 1PX 1.04547 15 1PY 0.97881 16 1PZ 0.97613 17 5 H 1S 0.81636 18 6 H 1S 0.81803 19 7 H 1S 0.83088 20 8 H 1S 0.83162 21 9 C 1S 1.08863 22 1PX 0.72486 23 1PY 0.85632 24 1PZ 0.72092 25 10 C 1S 1.08875 26 1PX 0.73370 27 1PY 0.80604 28 1PZ 0.76390 29 11 O 1S 1.85300 30 1PX 1.60796 31 1PY 1.46584 32 1PZ 1.57748 33 12 O 1S 1.85229 34 1PX 1.65766 35 1PY 1.62759 36 1PZ 1.35559 37 13 O 1S 1.84978 38 1PX 1.58737 39 1PY 1.40179 40 1PZ 1.57498 41 14 O 1S 1.85043 42 1PX 1.54316 43 1PY 1.44317 44 1PZ 1.59306 45 15 C 1S 1.10631 46 1PX 1.11034 47 1PY 0.85316 48 1PZ 1.10925 49 16 H 1S 0.84365 50 17 H 1S 0.84619 51 18 H 1S 0.84759 52 19 C 1S 1.10549 53 1PX 1.06935 54 1PY 0.86415 55 1PZ 1.13778 56 20 H 1S 0.84761 57 21 H 1S 0.84802 58 22 H 1S 0.84428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139281 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195597 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113563 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.816362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818035 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.176770 0.000000 0.000000 0.000000 20 H 0.000000 0.847607 0.000000 0.000000 21 H 0.000000 0.000000 0.848016 0.000000 22 H 0.000000 0.000000 0.000000 0.844277 Mulliken charges: 1 1 C -0.139281 2 C -0.195597 3 C -0.197239 4 C -0.113563 5 H 0.183638 6 H 0.181965 7 H 0.169120 8 H 0.168379 9 C 0.609273 10 C 0.607610 11 O -0.504286 12 O -0.493126 13 O -0.413919 14 O -0.429823 15 C -0.179045 16 H 0.156345 17 H 0.153807 18 H 0.152410 19 C -0.176770 20 H 0.152393 21 H 0.151984 22 H 0.155723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029098 2 C -0.011959 3 C -0.015274 4 C 0.055557 9 C 0.609273 10 C 0.607610 11 O -0.504286 12 O -0.493126 13 O -0.413919 14 O -0.429823 15 C 0.283517 19 C 0.283330 APT charges: 1 1 C -0.139281 2 C -0.195597 3 C -0.197239 4 C -0.113563 5 H 0.183638 6 H 0.181965 7 H 0.169120 8 H 0.168379 9 C 0.609273 10 C 0.607610 11 O -0.504286 12 O -0.493126 13 O -0.413919 14 O -0.429823 15 C -0.179045 16 H 0.156345 17 H 0.153807 18 H 0.152410 19 C -0.176770 20 H 0.152393 21 H 0.151984 22 H 0.155723 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029098 2 C -0.011959 3 C -0.015274 4 C 0.055557 9 C 0.609273 10 C 0.607610 11 O -0.504286 12 O -0.493126 13 O -0.413919 14 O -0.429823 15 C 0.283517 19 C 0.283330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2902 Y= 1.3941 Z= -0.3687 Tot= 1.4709 N-N= 4.249425126060D+02 E-N=-7.655262421455D+02 KE=-3.953540987185D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184372 -0.984075 2 O -1.180907 -0.975976 3 O -1.125134 -0.929278 4 O -1.120999 -0.918540 5 O -1.098541 -1.071347 6 O -0.989481 -0.932297 7 O -0.968105 -0.911779 8 O -0.894918 -0.884028 9 O -0.877530 -0.857127 10 O -0.782898 -0.727045 11 O -0.763293 -0.691103 12 O -0.700307 -0.645974 13 O -0.661664 -0.566918 14 O -0.642383 -0.582097 15 O -0.632369 -0.536192 16 O -0.618582 -0.496694 17 O -0.609032 -0.509227 18 O -0.596047 -0.537457 19 O -0.591446 -0.513831 20 O -0.547030 -0.496209 21 O -0.534750 -0.480741 22 O -0.530801 -0.474575 23 O -0.524930 -0.463967 24 O -0.517552 -0.446424 25 O -0.489841 -0.440344 26 O -0.480362 -0.402317 27 O -0.474025 -0.413640 28 O -0.424492 -0.311744 29 O -0.416615 -0.283012 30 O -0.415708 -0.287633 31 O -0.408398 -0.262233 32 O -0.387114 -0.350660 33 O -0.378355 -0.383220 34 V -0.051918 -0.300841 35 V 0.008630 -0.288943 36 V 0.025379 -0.208335 37 V 0.040504 -0.210386 38 V 0.046930 -0.200358 39 V 0.049935 -0.197387 40 V 0.106862 -0.201653 41 V 0.108240 -0.184260 42 V 0.117412 -0.176279 43 V 0.125803 -0.145435 44 V 0.128088 -0.112657 45 V 0.137811 -0.172146 46 V 0.162333 -0.096608 47 V 0.169049 -0.067562 48 V 0.182195 -0.264555 49 V 0.187186 -0.238284 50 V 0.194121 -0.248097 51 V 0.194392 -0.241485 52 V 0.195015 -0.238400 53 V 0.195187 -0.243582 54 V 0.197232 -0.217982 55 V 0.204902 -0.256209 56 V 0.206961 -0.236062 57 V 0.209608 -0.270941 58 V 0.210574 -0.268141 Total kinetic energy from orbitals=-3.953540987185D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.327 -0.437 54.542 3.772 3.799 57.434 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007099 0.000007499 -0.000014701 2 6 -0.061240812 0.011807857 -0.021040429 3 6 0.061238013 -0.011814777 0.021037461 4 6 0.000009884 -0.000011268 0.000015958 5 1 -0.000001135 -0.000001521 -0.000002437 6 1 -0.000000873 -0.000002009 0.000002549 7 1 0.000000107 0.000004577 -0.000004222 8 1 0.000001205 -0.000000258 0.000000265 9 6 -0.000020654 0.000002289 0.000024465 10 6 0.000007891 0.000004199 -0.000009908 11 8 0.000006789 0.000003337 -0.000005818 12 8 -0.000002152 0.000001561 0.000005268 13 8 0.000011855 -0.000004864 -0.000013327 14 8 -0.000002941 -0.000002255 0.000003732 15 6 -0.000003055 0.000010089 0.000003616 16 1 0.000001455 -0.000001619 -0.000001677 17 1 0.000000381 -0.000002303 -0.000000780 18 1 0.000000312 -0.000002310 -0.000000241 19 6 0.000002584 0.000003295 0.000000395 20 1 -0.000000595 -0.000000571 -0.000000065 21 1 -0.000000468 -0.000000615 -0.000000268 22 1 -0.000000690 -0.000000333 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.061240812 RMS 0.011457975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119592696 RMS 0.023996164 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03870 -0.00192 0.00026 0.00041 0.00041 Eigenvalues --- 0.00188 0.00216 0.01309 0.01487 0.01514 Eigenvalues --- 0.02751 0.04773 0.04956 0.05063 0.06004 Eigenvalues --- 0.06018 0.06042 0.06047 0.08688 0.08784 Eigenvalues --- 0.09095 0.09299 0.11349 0.11394 0.11703 Eigenvalues --- 0.12140 0.13431 0.13918 0.14276 0.14309 Eigenvalues --- 0.14876 0.14891 0.14944 0.15585 0.16667 Eigenvalues --- 0.17119 0.18412 0.21519 0.21761 0.25876 Eigenvalues --- 0.25889 0.26267 0.26280 0.26756 0.26863 Eigenvalues --- 0.27672 0.27695 0.27863 0.28159 0.36072 Eigenvalues --- 0.36407 0.39143 0.39518 0.48637 0.49546 Eigenvalues --- 0.50939 0.51386 0.78558 0.91186 0.91491 Eigenvectors required to have negative eigenvalues: A1 A10 D2 D15 D4 1 0.35293 0.34401 -0.26500 0.24090 -0.22775 D16 D10 D20 D17 A3 1 0.20758 0.20029 0.19327 -0.19112 -0.18906 RFO step: Lambda0=1.029914950D-01 Lambda=-9.02352610D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.27222378 RMS(Int)= 0.05774804 Iteration 2 RMS(Cart)= 0.21060443 RMS(Int)= 0.01288129 Iteration 3 RMS(Cart)= 0.01981580 RMS(Int)= 0.01003845 Iteration 4 RMS(Cart)= 0.00022374 RMS(Int)= 0.01003787 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.01003787 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81801 -0.01679 0.00000 -0.08709 -0.08709 2.73092 R2 2.53475 -0.06583 0.00000 -0.04314 -0.04314 2.49160 R3 2.03195 0.00000 0.00000 0.03017 0.03017 2.06212 R4 2.05742 0.00000 0.00000 -0.01410 -0.01410 2.04332 R5 2.79206 0.00001 0.00000 -0.03404 -0.03404 2.75802 R6 2.81751 -0.01670 0.00000 -0.08508 -0.08508 2.73243 R7 2.05715 0.00000 0.00000 -0.01516 -0.01516 2.04199 R8 2.79422 0.00001 0.00000 -0.02286 -0.02286 2.77136 R9 2.03302 0.00000 0.00000 0.03085 0.03085 2.06388 R10 2.28704 0.00001 0.00000 0.00477 0.00477 2.29181 R11 2.59773 -0.00002 0.00000 0.00103 0.00103 2.59876 R12 2.28384 0.00001 0.00000 0.00646 0.00646 2.29030 R13 2.60790 0.00000 0.00000 0.00794 0.00794 2.61583 R14 2.74890 0.00000 0.00000 0.00008 0.00008 2.74898 R15 2.74599 0.00000 0.00000 -0.00174 -0.00174 2.74424 R16 2.06869 0.00000 0.00000 -0.00047 -0.00047 2.06821 R17 2.07008 0.00000 0.00000 0.00167 0.00167 2.07175 R18 2.06918 0.00000 0.00000 -0.00028 -0.00028 2.06891 R19 2.06994 0.00000 0.00000 0.00111 0.00111 2.07105 R20 2.06942 0.00000 0.00000 0.00035 0.00035 2.06976 R21 2.06870 0.00000 0.00000 -0.00047 -0.00047 2.06823 A1 1.82878 -0.11957 0.00000 0.05082 0.04275 1.87153 A2 2.15893 0.05978 0.00000 -0.01194 -0.02048 2.13845 A3 2.29548 0.05978 0.00000 -0.03875 -0.04636 2.24911 A4 2.07122 0.00000 0.00000 0.05812 0.02234 2.09356 A5 2.08761 0.00000 0.00000 0.05769 0.02187 2.10948 A6 2.04110 0.00000 0.00000 0.07392 0.03802 2.07911 A7 2.07109 0.00000 0.00000 0.05798 0.02222 2.09331 A8 2.11625 0.00000 0.00000 0.05011 0.01429 2.13054 A9 2.01463 0.00000 0.00000 0.07931 0.04337 2.05800 A10 1.82727 -0.11959 0.00000 0.04834 0.03702 1.86430 A11 2.29865 0.05980 0.00000 -0.04105 -0.05166 2.24698 A12 2.15719 0.05979 0.00000 -0.01051 -0.02263 2.13456 A13 2.22804 -0.00001 0.00000 -0.00788 -0.00798 2.22006 A14 1.92034 0.00000 0.00000 0.00916 0.00906 1.92939 A15 2.13448 0.00000 0.00000 -0.00065 -0.00075 2.13373 A16 2.27657 0.00000 0.00000 0.00770 0.00760 2.28417 A17 1.87754 0.00000 0.00000 0.00391 0.00381 1.88134 A18 2.12906 0.00000 0.00000 -0.01149 -0.01159 2.11747 A19 2.03413 0.00000 0.00000 -0.00336 -0.00336 2.03078 A20 2.03705 0.00000 0.00000 -0.00664 -0.00664 2.03040 A21 1.79100 0.00000 0.00000 0.00001 0.00001 1.79101 A22 1.88879 0.00000 0.00000 -0.00210 -0.00210 1.88669 A23 1.92930 0.00000 0.00000 0.00017 0.00017 1.92947 A24 1.95376 0.00000 0.00000 0.00114 0.00114 1.95490 A25 1.95829 0.00000 0.00000 0.00097 0.00097 1.95926 A26 1.93653 0.00000 0.00000 -0.00029 -0.00029 1.93624 A27 1.89022 0.00000 0.00000 0.00144 0.00144 1.89165 A28 1.92786 0.00000 0.00000 -0.00004 -0.00004 1.92782 A29 1.79295 0.00000 0.00000 0.00017 0.00017 1.79312 A30 1.93597 0.00000 0.00000 -0.00299 -0.00299 1.93298 A31 1.95353 0.00000 0.00000 0.00207 0.00207 1.95559 A32 1.95737 0.00000 0.00000 -0.00030 -0.00030 1.95707 D1 -1.75910 0.00001 0.00000 0.19331 0.19287 -1.56623 D2 1.82220 0.00001 0.00000 -0.29859 -0.29613 1.52607 D3 1.38308 -0.00001 0.00000 -0.02048 -0.02294 1.36015 D4 -1.31880 -0.00001 0.00000 -0.51237 -0.51194 -1.83073 D5 0.00111 -0.00029 0.00000 -0.03548 -0.03120 -0.03009 D6 -3.12728 0.00021 0.00000 0.24639 0.24566 -2.88162 D7 -3.14114 -0.00027 0.00000 0.20209 0.20283 -2.93831 D8 0.01365 0.00022 0.00000 0.48397 0.47969 0.49334 D9 -0.26080 0.00000 0.00000 0.26280 0.26345 0.00265 D10 2.87564 0.00000 0.00000 0.28952 0.29027 -3.11727 D11 -2.97009 0.00000 0.00000 -0.21699 -0.21774 3.09535 D12 0.16635 0.00000 0.00000 -0.19027 -0.19092 -0.02456 D13 1.74093 0.00014 0.00000 -0.22877 -0.22585 1.51508 D14 -1.41249 -0.00014 0.00000 -0.48178 -0.48110 -1.89360 D15 -1.84193 0.00014 0.00000 0.27281 0.27213 -1.56980 D16 1.28782 -0.00014 0.00000 0.01980 0.01688 1.30470 D17 2.73069 0.00000 0.00000 -0.24101 -0.24196 2.48873 D18 -0.43797 0.00000 0.00000 -0.21453 -0.21552 -0.65349 D19 -0.83879 0.00000 0.00000 0.24055 0.24154 -0.59725 D20 2.27573 0.00000 0.00000 0.26703 0.26798 2.54371 D21 3.08535 0.00000 0.00000 -0.02554 -0.02559 3.05977 D22 -0.08159 0.00000 0.00000 -0.00088 -0.00083 -0.08242 D23 3.06293 0.00000 0.00000 0.00264 0.00276 3.06569 D24 -0.08328 0.00000 0.00000 0.02668 0.02656 -0.05672 D25 2.88629 0.00000 0.00000 0.00189 0.00189 2.88818 D26 -1.32908 0.00000 0.00000 0.00228 0.00228 -1.32680 D27 0.79492 0.00000 0.00000 0.00067 0.00067 0.79559 D28 -1.32381 0.00000 0.00000 0.00648 0.00648 -1.31733 D29 0.79953 0.00000 0.00000 0.00368 0.00368 0.80321 D30 2.89024 0.00000 0.00000 0.00340 0.00340 2.89364 Item Value Threshold Converged? Maximum Force 0.119593 0.000450 NO RMS Force 0.023996 0.000300 NO Maximum Displacement 1.518258 0.001800 NO RMS Displacement 0.472279 0.001200 NO Predicted change in Energy= 2.756171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142085 0.260746 -0.004798 2 6 0 -0.165468 1.118634 -0.636207 3 6 0 -2.088655 1.586731 -1.514119 4 6 0 -2.309974 0.526727 -0.555918 5 1 0 0.353229 0.784119 -1.524020 6 1 0 -1.786731 1.346833 -2.523541 7 1 0 -3.308397 0.254937 -0.206510 8 1 0 -0.860460 -0.580605 0.630494 9 6 0 -2.192529 3.002707 -1.146742 10 6 0 0.090659 2.462505 -0.127787 11 8 0 -1.501548 3.916229 -1.545296 12 8 0 -0.393822 3.062432 0.807224 13 8 0 -3.217562 3.194811 -0.250310 14 8 0 1.041307 3.049796 -0.944778 15 6 0 -3.366612 4.540565 0.281552 16 1 0 -4.363596 4.510524 0.732044 17 1 0 -2.581984 4.699614 1.030545 18 1 0 -3.296653 5.281192 -0.521693 19 6 0 1.365216 4.436913 -0.662205 20 1 0 0.545207 5.064908 -1.028695 21 1 0 1.515745 4.583525 0.412722 22 1 0 2.286740 4.590518 -1.232332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445141 0.000000 3 C 2.220873 2.165293 0.000000 4 C 1.318501 2.226142 1.445939 0.000000 5 H 2.194976 1.081276 2.570424 2.845369 0.000000 6 H 2.817662 2.498519 1.080574 2.194971 2.427986 7 H 2.175690 3.287646 2.229638 1.092156 3.927260 8 H 1.091229 2.230462 3.287122 2.175971 2.824437 9 C 3.150526 2.814134 1.466541 2.548203 3.397845 10 C 2.526366 1.459480 2.727326 3.113450 2.198952 11 O 3.983077 3.230804 2.402547 3.622312 3.640160 12 O 3.011432 2.431870 3.230911 3.458265 3.344173 13 O 3.602307 3.711430 2.336144 2.834746 4.492697 14 O 3.664636 2.298022 3.501624 4.212858 2.437676 15 C 4.831910 4.774853 3.685478 4.234233 5.586429 16 H 5.383464 5.567883 4.332341 4.663352 6.420620 17 H 4.780041 4.630447 4.050769 4.472565 5.520180 18 H 5.487642 5.210022 4.011635 4.855888 5.877922 19 C 4.915192 3.654400 4.558346 5.367296 3.887126 20 H 5.193774 4.028919 4.389827 5.382440 4.313625 21 H 5.091640 3.991516 5.068056 5.659682 4.420170 22 H 5.657792 4.292164 5.314718 6.172659 4.279278 6 7 8 9 10 6 H 0.000000 7 H 2.979318 0.000000 8 H 3.810634 2.718658 0.000000 9 C 2.191384 3.111179 4.215815 0.000000 10 C 3.241752 4.053780 3.277214 2.557935 0.000000 11 O 2.764072 4.296756 5.036524 1.212775 2.580265 12 O 3.997183 4.171862 3.677051 2.656481 1.211973 13 O 3.260350 2.941603 4.537125 1.375205 3.390517 14 O 3.659286 5.222662 4.390672 3.240478 1.384239 15 C 4.534809 4.313722 5.712174 2.404891 4.054455 16 H 5.219963 4.483788 6.180766 3.242975 4.977357 17 H 4.950262 4.670453 5.568159 2.787786 3.672793 18 H 4.665452 5.036141 6.451607 2.607925 4.424256 19 C 4.790401 6.288023 5.639165 3.866429 2.410059 20 H 4.636441 6.217883 6.049845 3.429549 2.791192 21 H 5.477606 6.510950 5.688762 4.322291 2.611847 22 H 5.364875 7.152282 6.333680 4.753138 3.251343 11 12 13 14 15 11 O 0.000000 12 O 2.736855 0.000000 13 O 2.267628 3.018180 0.000000 14 O 2.752715 2.264787 4.317555 0.000000 15 C 2.684331 3.361352 1.454698 4.812070 0.000000 16 H 3.705508 4.226314 2.002377 5.844522 1.094452 17 H 2.901033 2.741950 2.075809 4.444327 1.096324 18 H 2.476548 3.887846 2.105443 4.896532 1.094818 19 C 3.044552 2.672570 4.765955 1.452191 4.826138 20 H 2.403236 2.874418 4.273357 2.076978 4.158606 21 H 3.658302 2.473014 4.977181 2.102433 4.884307 22 H 3.860536 3.698681 5.762787 2.001904 5.852754 16 17 18 19 20 16 H 0.000000 17 H 1.816315 0.000000 18 H 1.817733 1.805112 0.000000 19 C 5.896494 4.302883 4.739786 0.000000 20 H 5.244415 3.762078 3.881200 1.095951 0.000000 21 H 5.888459 4.145668 4.951670 1.095272 1.803152 22 H 6.934850 5.370009 5.670654 1.094462 1.816440 21 22 21 H 0.000000 22 H 1.816779 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 0.630927 2.345461 0.597200 2 6 0 -0.555625 1.788179 -0.011046 3 6 0 1.149428 0.905100 -1.011774 4 6 0 1.670102 1.827796 -0.027767 5 1 0 -1.013642 2.284849 -0.855260 6 1 0 0.872168 1.262874 -1.992980 7 1 0 2.719272 1.826778 0.275622 8 1 0 0.596206 3.197004 1.278704 9 6 0 0.913686 -0.509455 -0.704844 10 6 0 -1.115435 0.525089 0.459379 11 8 0 -0.000015 -1.202848 -1.098773 12 8 0 -0.754510 -0.222383 1.342497 13 8 0 1.897419 -0.993676 0.125208 14 8 0 -2.217736 0.232669 -0.325184 15 6 0 1.730183 -2.359749 0.596404 16 1 0 2.722261 -2.599486 0.991537 17 1 0 0.964775 -2.357996 1.381308 18 1 0 1.442363 -3.018560 -0.229279 19 6 0 -2.863937 -1.044110 -0.077965 20 1 0 -2.243260 -1.835630 -0.513126 21 1 0 -2.998275 -1.203285 0.997321 22 1 0 -3.819096 -0.936515 -0.601357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2050779 1.0067332 0.6823977 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 442.0105092548 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990744 -0.023587 -0.035242 0.128947 Ang= -15.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122233730208 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9969 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 0.020946344 -0.048285869 0.021431766 2 6 -0.043158499 0.030270637 -0.045348382 3 6 0.070754437 0.003546065 0.004677435 4 6 -0.052436919 -0.000094670 0.021099251 5 1 0.013373177 -0.004917284 0.003416143 6 1 -0.009150941 0.000545132 -0.008450652 7 1 0.002359935 -0.005319013 -0.006744032 8 1 -0.001196351 0.006533459 0.003859827 9 6 -0.024372289 0.011270729 -0.003228617 10 6 0.022301731 0.007999479 0.008716179 11 8 -0.003352947 0.003409006 -0.004623742 12 8 0.002824662 -0.001458789 0.005315505 13 8 0.000017524 -0.000426226 -0.003263500 14 8 0.000845603 -0.003899624 0.002967896 15 6 -0.000164172 0.000698895 0.000441190 16 1 0.000044438 -0.000118935 -0.000034638 17 1 0.000688364 -0.000355219 0.000125016 18 1 -0.000041499 -0.000141801 0.000058735 19 6 0.001350526 0.001472387 0.000625803 20 1 -0.001344360 -0.000259220 -0.000664933 21 1 -0.000040496 -0.000214968 -0.000252064 22 1 -0.000248267 -0.000254171 -0.000124185 ------------------------------------------------------------------- Cartesian Forces: Max 0.070754437 RMS 0.016653456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034041266 RMS 0.009663188 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06851 -0.00124 0.00041 0.00041 0.00051 Eigenvalues --- 0.00190 0.00217 0.01358 0.01491 0.01514 Eigenvalues --- 0.02671 0.04732 0.04804 0.05055 0.06003 Eigenvalues --- 0.06018 0.06042 0.06047 0.08345 0.08508 Eigenvalues --- 0.08643 0.08870 0.11356 0.11401 0.11898 Eigenvalues --- 0.12146 0.13456 0.13924 0.14280 0.14307 Eigenvalues --- 0.14875 0.14893 0.14932 0.15732 0.17108 Eigenvalues --- 0.17654 0.19851 0.21526 0.21773 0.25876 Eigenvalues --- 0.25889 0.26267 0.26280 0.26763 0.26887 Eigenvalues --- 0.27672 0.27696 0.28103 0.28173 0.36059 Eigenvalues --- 0.36397 0.39233 0.39514 0.49139 0.49865 Eigenvalues --- 0.51084 0.51385 0.79557 0.91191 0.91497 Eigenvectors required to have negative eigenvalues: A1 A10 D4 D14 D2 1 0.36321 0.35740 -0.27571 -0.24636 -0.22443 A3 D10 D20 D13 D9 1 -0.20287 0.19855 0.19398 -0.19323 0.19299 RFO step: Lambda0=3.594269306D-02 Lambda=-3.28253960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.42867392 RMS(Int)= 0.03834376 Iteration 2 RMS(Cart)= 0.08698375 RMS(Int)= 0.00395097 Iteration 3 RMS(Cart)= 0.00552240 RMS(Int)= 0.00293747 Iteration 4 RMS(Cart)= 0.00001817 RMS(Int)= 0.00293746 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00293746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73092 0.02537 0.00000 -0.00693 -0.00693 2.72399 R2 2.49160 0.01647 0.00000 0.01741 0.01741 2.50902 R3 2.06212 -0.00310 0.00000 0.00728 0.00728 2.06941 R4 2.04332 0.00513 0.00000 0.01464 0.01464 2.05796 R5 2.75802 0.01340 0.00000 -0.02053 -0.02053 2.73749 R6 2.73243 0.02825 0.00000 -0.00489 -0.00489 2.72754 R7 2.04199 0.00522 0.00000 0.01784 0.01784 2.05983 R8 2.77136 0.01313 0.00000 -0.01843 -0.01843 2.75293 R9 2.06388 -0.00299 0.00000 0.00894 0.00894 2.07281 R10 2.29181 0.00218 0.00000 0.00278 0.00278 2.29459 R11 2.59876 -0.00220 0.00000 0.00275 0.00275 2.60151 R12 2.29030 0.00225 0.00000 0.00313 0.00313 2.29343 R13 2.61583 -0.00246 0.00000 0.00449 0.00449 2.62032 R14 2.74898 0.00024 0.00000 0.00048 0.00048 2.74947 R15 2.74424 0.00057 0.00000 0.00159 0.00159 2.74584 R16 2.06821 -0.00005 0.00000 -0.00018 -0.00018 2.06803 R17 2.07175 0.00053 0.00000 0.00066 0.00066 2.07242 R18 2.06891 -0.00014 0.00000 0.00010 0.00010 2.06901 R19 2.07105 0.00108 0.00000 0.00320 0.00320 2.07425 R20 2.06976 -0.00028 0.00000 -0.00068 -0.00068 2.06908 R21 2.06823 -0.00018 0.00000 -0.00099 -0.00099 2.06725 A1 1.87153 -0.01802 0.00000 0.09367 0.08037 1.95190 A2 2.13845 0.00959 0.00000 -0.05728 -0.07296 2.06549 A3 2.24911 0.00688 0.00000 -0.10144 -0.11380 2.13531 A4 2.09356 -0.00343 0.00000 -0.08028 -0.08312 2.01044 A5 2.10948 0.01134 0.00000 0.08909 0.08605 2.19553 A6 2.07911 -0.00692 0.00000 -0.01525 -0.01860 2.06052 A7 2.09331 -0.00457 0.00000 -0.08508 -0.08710 2.00622 A8 2.13054 0.01378 0.00000 0.10563 0.10347 2.23401 A9 2.05800 -0.00802 0.00000 -0.02682 -0.02918 2.02882 A10 1.86430 -0.01183 0.00000 0.12912 0.12814 1.99244 A11 2.24698 0.01150 0.00000 -0.02636 -0.02710 2.21988 A12 2.13456 0.00505 0.00000 -0.08271 -0.08386 2.05070 A13 2.22006 0.00214 0.00000 0.00776 0.00761 2.22767 A14 1.92939 -0.00125 0.00000 -0.00495 -0.00510 1.92430 A15 2.13373 -0.00090 0.00000 -0.00283 -0.00298 2.13076 A16 2.28417 0.00019 0.00000 0.00563 0.00535 2.28952 A17 1.88134 -0.00182 0.00000 -0.00822 -0.00851 1.87284 A18 2.11747 0.00172 0.00000 0.00341 0.00313 2.12060 A19 2.03078 -0.00054 0.00000 -0.00233 -0.00233 2.02845 A20 2.03040 0.00013 0.00000 -0.00235 -0.00235 2.02806 A21 1.79101 -0.00001 0.00000 0.00038 0.00038 1.79139 A22 1.88669 -0.00087 0.00000 -0.00260 -0.00260 1.88409 A23 1.92947 0.00006 0.00000 -0.00020 -0.00020 1.92927 A24 1.95490 0.00037 0.00000 0.00303 0.00303 1.95793 A25 1.95926 0.00016 0.00000 0.00012 0.00012 1.95938 A26 1.93624 0.00023 0.00000 -0.00080 -0.00080 1.93544 A27 1.89165 -0.00170 0.00000 -0.00632 -0.00633 1.88533 A28 1.92782 0.00013 0.00000 -0.00084 -0.00085 1.92697 A29 1.79312 -0.00017 0.00000 -0.00076 -0.00076 1.79236 A30 1.93298 0.00063 0.00000 0.00109 0.00108 1.93407 A31 1.95559 0.00051 0.00000 0.00394 0.00394 1.95953 A32 1.95707 0.00043 0.00000 0.00232 0.00231 1.95938 D1 -1.56623 0.00346 0.00000 0.13247 0.13178 -1.43446 D2 1.52607 0.02692 0.00000 -0.02126 -0.01918 1.50689 D3 1.36015 -0.00288 0.00000 -0.16447 -0.16654 1.19361 D4 -1.83073 0.02058 0.00000 -0.31820 -0.31750 -2.14824 D5 -0.03009 0.00555 0.00000 0.04677 0.05167 0.02158 D6 -2.88162 -0.01235 0.00000 -0.02005 -0.01668 -2.89829 D7 -2.93831 0.01231 0.00000 0.35891 0.35553 -2.58278 D8 0.49334 -0.00560 0.00000 0.29209 0.28719 0.78054 D9 0.00265 -0.00837 0.00000 0.15513 0.15625 0.15889 D10 -3.11727 -0.01331 0.00000 0.11036 0.11145 -3.00582 D11 3.09535 0.01499 0.00000 0.00080 -0.00028 3.09507 D12 -0.02456 0.01005 0.00000 -0.04396 -0.04508 -0.06964 D13 1.51508 -0.00908 0.00000 -0.36604 -0.36424 1.15084 D14 -1.89360 0.00899 0.00000 -0.29626 -0.29596 -2.18956 D15 -1.56980 -0.03404 0.00000 -0.23226 -0.23256 -1.80236 D16 1.30470 -0.01597 0.00000 -0.16248 -0.16428 1.14043 D17 2.48873 0.01640 0.00000 0.03816 0.03733 2.52606 D18 -0.65349 0.01223 0.00000 0.00639 0.00548 -0.64801 D19 -0.59725 -0.00817 0.00000 0.17128 0.17219 -0.42506 D20 2.54371 -0.01234 0.00000 0.13951 0.14034 2.68405 D21 3.05977 0.00075 0.00000 0.00541 0.00533 3.06510 D22 -0.08242 -0.00317 0.00000 -0.02451 -0.02442 -0.10684 D23 3.06569 0.00064 0.00000 0.02510 0.02506 3.09075 D24 -0.05672 -0.00372 0.00000 -0.01457 -0.01453 -0.07125 D25 2.88818 0.00023 0.00000 0.01107 0.01108 2.89926 D26 -1.32680 0.00027 0.00000 0.01359 0.01358 -1.31322 D27 0.79559 0.00003 0.00000 0.01082 0.01082 0.80641 D28 -1.31733 0.00015 0.00000 0.01328 0.01327 -1.30406 D29 0.80321 -0.00008 0.00000 0.01005 0.01006 0.81327 D30 2.89364 0.00039 0.00000 0.01194 0.01193 2.90557 Item Value Threshold Converged? Maximum Force 0.034041 0.000450 NO RMS Force 0.009663 0.000300 NO Maximum Displacement 1.453427 0.001800 NO RMS Displacement 0.474650 0.001200 NO Predicted change in Energy=-3.787346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013490 0.301368 -0.003716 2 6 0 0.019375 1.127864 -0.576378 3 6 0 -2.219595 1.751449 -1.366522 4 6 0 -2.221119 0.656830 -0.425742 5 1 0 0.338523 0.843424 -1.577984 6 1 0 -1.751397 1.532270 -2.326152 7 1 0 -3.186949 0.353107 -0.003741 8 1 0 -0.765763 -0.732196 0.260071 9 6 0 -2.562910 3.145717 -1.120799 10 6 0 0.478623 2.396714 -0.049504 11 8 0 -2.062399 4.131997 -1.621928 12 8 0 0.240540 2.959855 0.998867 13 8 0 -3.609885 3.229011 -0.230800 14 8 0 1.345309 2.942151 -0.984415 15 6 0 -3.995788 4.569066 0.184199 16 1 0 -4.967848 4.402263 0.658423 17 1 0 -3.244620 4.931882 0.896104 18 1 0 -4.065773 5.234390 -0.682514 19 6 0 1.874146 4.260088 -0.676717 20 1 0 1.075611 4.994167 -0.844925 21 1 0 2.225553 4.298062 0.359575 22 1 0 2.691879 4.364884 -1.395769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441474 0.000000 3 C 2.326943 2.454826 0.000000 4 C 1.327715 2.294424 1.443350 0.000000 5 H 2.144781 1.089026 2.722718 2.813228 0.000000 6 H 2.730080 2.522080 1.090018 2.144432 2.324227 7 H 2.174075 3.347936 2.179061 1.096886 3.891993 8 H 1.095083 2.185386 3.305741 2.125511 2.660915 9 C 3.426207 3.322096 1.456787 2.606623 3.732008 10 C 2.572736 1.448615 3.071039 3.233784 2.183710 11 O 4.288652 3.801548 2.399365 3.678700 4.071986 12 O 3.105691 2.426212 3.620438 3.659673 3.336022 13 O 3.919685 4.207823 2.325073 2.929640 4.805816 14 O 3.674158 2.283907 3.777872 4.272495 2.402206 15 C 5.209862 5.342460 3.674039 4.339017 5.980966 16 H 5.735217 6.092521 4.322050 4.769508 6.769375 17 H 5.218168 5.224215 4.035507 4.590306 5.972899 18 H 5.840540 5.793381 4.000890 4.941937 6.283334 19 C 4.945992 3.641575 4.850548 5.460555 3.852793 20 H 5.205222 4.016970 4.652490 5.464122 4.278942 21 H 5.157223 3.974089 5.405922 5.800706 4.387430 22 H 5.672719 4.276913 5.563585 6.231226 4.239360 6 7 8 9 10 6 H 0.000000 7 H 2.974025 0.000000 8 H 3.576007 2.666388 0.000000 9 C 2.171322 3.071793 4.491631 0.000000 10 C 3.302026 4.197004 3.381481 3.310528 0.000000 11 O 2.711316 4.261825 5.374342 1.214244 3.455505 12 O 4.130565 4.421317 3.897397 3.519497 1.213628 13 O 3.274662 2.915691 4.901138 1.376660 4.176300 14 O 3.657541 5.310954 4.416581 3.915892 1.386616 15 C 4.534455 4.296959 6.208236 2.404596 4.979365 16 H 5.243101 4.472777 6.646720 3.244729 5.847002 17 H 4.916301 4.666715 6.215389 2.779031 4.602585 18 H 4.665145 5.005996 6.883218 2.610220 5.394872 19 C 4.827649 6.429003 5.724473 4.596357 2.411025 20 H 4.708581 6.357393 6.115791 4.090441 2.781339 21 H 5.538851 6.707448 5.853321 5.142838 2.614237 22 H 5.350890 7.252084 6.377877 5.401369 3.253402 11 12 13 14 15 11 O 0.000000 12 O 3.680491 0.000000 13 O 2.268333 4.050963 0.000000 14 O 3.665328 2.270294 5.020376 0.000000 15 C 2.681626 4.604315 1.454954 5.704369 0.000000 16 H 3.703333 5.415141 2.002823 6.684818 1.094355 17 H 2.894469 4.005720 2.074392 5.344421 1.096676 18 H 2.472100 5.152173 2.105570 5.884328 1.094873 19 C 4.050459 2.677099 5.597907 1.453033 5.940772 20 H 3.345770 2.869728 5.044482 2.074359 5.192195 21 H 4.726570 2.477856 5.961858 2.102293 6.229710 22 H 4.765348 3.703708 6.508425 2.001658 6.874800 16 17 18 19 20 16 H 0.000000 17 H 1.818379 0.000000 18 H 1.817769 1.804949 0.000000 19 C 6.972496 5.396929 6.019298 0.000000 20 H 6.255701 4.658267 5.149555 1.097645 0.000000 21 H 7.200360 5.532846 6.445421 1.094911 1.804924 22 H 7.930480 6.388755 6.850594 1.093940 1.819821 21 22 21 H 0.000000 22 H 1.817459 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 -0.391668 2.413516 0.398818 2 6 0 -1.324998 1.458805 -0.144571 3 6 0 0.971351 1.061384 -0.915937 4 6 0 0.849020 2.180307 -0.012442 5 1 0 -1.671156 1.672367 -1.154790 6 1 0 0.484197 1.194993 -1.881840 7 1 0 1.774109 2.603283 0.398000 8 1 0 -0.753199 3.421463 0.628042 9 6 0 1.466585 -0.277164 -0.623941 10 6 0 -1.642007 0.165198 0.425141 11 8 0 1.079863 -1.329118 -1.091091 12 8 0 -1.345617 -0.332615 1.491551 13 8 0 2.514048 -0.213917 0.267134 14 8 0 -2.440432 -0.504042 -0.489921 15 6 0 3.045156 -1.488222 0.726441 16 1 0 3.991491 -1.198803 1.193665 17 1 0 2.337046 -1.908094 1.450999 18 1 0 3.190743 -2.170329 -0.117527 19 6 0 -2.820592 -1.861469 -0.137533 20 1 0 -1.945122 -2.507632 -0.281929 21 1 0 -3.168279 -1.903466 0.899858 22 1 0 -3.619802 -2.080377 -0.851709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237054 0.7084567 0.5404837 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 421.9903104635 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982072 0.036404 0.036517 -0.181316 Ang= 21.73 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) = -0.102104972921 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9974 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 0.035880170 -0.041148163 -0.018991463 2 6 -0.036631261 0.017295318 -0.023753165 3 6 0.055360308 -0.008957519 0.009823869 4 6 -0.060378243 0.032305400 0.016169734 5 1 0.021109463 -0.009884547 0.004993449 6 1 -0.002587959 0.003023058 -0.005783944 7 1 0.002038539 -0.002926296 -0.000766122 8 1 0.002276089 0.003187304 0.012485384 9 6 -0.018378270 0.003536484 -0.002813640 10 6 -0.000618801 0.007671406 0.006652351 11 8 0.000599885 -0.004443096 0.002421869 12 8 0.000771774 -0.002274155 -0.002875441 13 8 0.000760627 0.001977025 0.001181931 14 8 0.000354365 0.000428858 0.001020309 15 6 0.000744348 -0.000567720 0.000851063 16 1 -0.000047473 0.000170996 0.000097644 17 1 -0.000828011 0.000275468 -0.000153397 18 1 -0.000114292 -0.000011192 -0.000125305 19 6 -0.001459029 0.000198547 -0.000337424 20 1 0.000995464 -0.000113969 -0.000027793 21 1 0.000128933 0.000013320 0.000045512 22 1 0.000023372 0.000243474 -0.000115420 ------------------------------------------------------------------- Cartesian Forces: Max 0.060378243 RMS 0.015103369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042592704 RMS 0.009367437 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05397 -0.01832 0.00041 0.00041 0.00099 Eigenvalues --- 0.00203 0.00215 0.01483 0.01491 0.01815 Eigenvalues --- 0.02636 0.04756 0.05044 0.05882 0.06006 Eigenvalues --- 0.06022 0.06042 0.06052 0.07949 0.08239 Eigenvalues --- 0.08660 0.08885 0.11354 0.11405 0.12068 Eigenvalues --- 0.12574 0.13608 0.13955 0.14281 0.14310 Eigenvalues --- 0.14878 0.14894 0.14917 0.15667 0.17105 Eigenvalues --- 0.17798 0.21023 0.21540 0.21849 0.25876 Eigenvalues --- 0.25889 0.26267 0.26284 0.26771 0.27049 Eigenvalues --- 0.27672 0.27696 0.28152 0.28328 0.36053 Eigenvalues --- 0.36407 0.39403 0.39718 0.49215 0.50651 Eigenvalues --- 0.51355 0.51984 0.79533 0.91206 0.91520 Eigenvectors required to have negative eigenvalues: A1 D2 A10 D4 D14 1 -0.36200 0.33665 -0.32672 0.26260 0.26233 D13 D17 D10 D20 D9 1 0.20480 0.20265 -0.20229 -0.19481 -0.18928 RFO step: Lambda0=2.536219860D-02 Lambda=-4.84686017D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11820174 RMS(Int)= 0.04700958 Iteration 2 RMS(Cart)= 0.14297110 RMS(Int)= 0.00676257 Iteration 3 RMS(Cart)= 0.01034744 RMS(Int)= 0.00200540 Iteration 4 RMS(Cart)= 0.00006862 RMS(Int)= 0.00200520 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00200520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00252 0.00000 -0.02494 -0.02494 2.69905 R2 2.50902 0.02065 0.00000 0.05718 0.05718 2.56620 R3 2.06941 0.00051 0.00000 0.01205 0.01205 2.08146 R4 2.05796 0.00418 0.00000 0.00125 0.00125 2.05921 R5 2.73749 0.00705 0.00000 0.01472 0.01472 2.75221 R6 2.72754 -0.00734 0.00000 -0.05637 -0.05637 2.67116 R7 2.05983 0.00337 0.00000 0.01148 0.01148 2.07131 R8 2.75293 0.00521 0.00000 0.00862 0.00862 2.76155 R9 2.07281 -0.00128 0.00000 0.00650 0.00650 2.07931 R10 2.29459 -0.00436 0.00000 -0.00347 -0.00347 2.29112 R11 2.60151 0.00092 0.00000 -0.00079 -0.00079 2.60072 R12 2.29343 -0.00369 0.00000 -0.00177 -0.00177 2.29165 R13 2.62032 -0.00006 0.00000 0.00273 0.00273 2.62306 R14 2.74947 0.00013 0.00000 -0.00113 -0.00113 2.74833 R15 2.74584 0.00010 0.00000 -0.00122 -0.00122 2.74462 R16 2.06803 0.00006 0.00000 0.00046 0.00046 2.06849 R17 2.07242 -0.00058 0.00000 -0.00206 -0.00206 2.07036 R18 2.06901 0.00010 0.00000 0.00065 0.00065 2.06966 R19 2.07425 -0.00080 0.00000 -0.00234 -0.00234 2.07191 R20 2.06908 0.00008 0.00000 0.00044 0.00044 2.06952 R21 2.06725 0.00012 0.00000 0.00038 0.00038 2.06763 A1 1.95190 -0.03545 0.00000 0.08207 0.07711 2.02901 A2 2.06549 0.01277 0.00000 -0.05445 -0.06062 2.00487 A3 2.13531 0.02671 0.00000 0.05598 0.05246 2.18777 A4 2.01044 0.01139 0.00000 0.06860 0.06326 2.07370 A5 2.19553 -0.01062 0.00000 -0.07145 -0.07571 2.11982 A6 2.06052 0.00077 0.00000 -0.02547 -0.02907 2.03145 A7 2.00622 0.00966 0.00000 0.03841 0.03287 2.03908 A8 2.23401 -0.00925 0.00000 -0.03908 -0.04382 2.19019 A9 2.02882 0.00080 0.00000 -0.02735 -0.03176 1.99706 A10 1.99244 -0.04259 0.00000 0.03508 0.03485 2.02729 A11 2.21988 0.02007 0.00000 -0.03111 -0.03141 2.18847 A12 2.05070 0.02214 0.00000 0.00339 0.00321 2.05391 A13 2.22767 -0.00349 0.00000 -0.02502 -0.02514 2.20253 A14 1.92430 0.00316 0.00000 0.02049 0.02036 1.94466 A15 2.13076 0.00040 0.00000 0.00536 0.00524 2.13599 A16 2.28952 -0.00130 0.00000 0.00014 0.00012 2.28964 A17 1.87284 0.00150 0.00000 0.00287 0.00285 1.87569 A18 2.12060 -0.00020 0.00000 -0.00324 -0.00326 2.11734 A19 2.02845 0.00178 0.00000 0.00273 0.00273 2.03118 A20 2.02806 0.00081 0.00000 0.00049 0.00049 2.02855 A21 1.79139 0.00009 0.00000 -0.00020 -0.00020 1.79119 A22 1.88409 0.00107 0.00000 0.00509 0.00508 1.88917 A23 1.92927 -0.00027 0.00000 -0.00126 -0.00127 1.92800 A24 1.95793 -0.00046 0.00000 -0.00148 -0.00148 1.95644 A25 1.95938 -0.00021 0.00000 -0.00122 -0.00122 1.95816 A26 1.93544 -0.00015 0.00000 -0.00061 -0.00061 1.93483 A27 1.88533 0.00083 0.00000 0.00479 0.00479 1.89011 A28 1.92697 -0.00003 0.00000 -0.00088 -0.00088 1.92609 A29 1.79236 0.00007 0.00000 0.00024 0.00024 1.79260 A30 1.93407 -0.00011 0.00000 -0.00099 -0.00099 1.93308 A31 1.95953 -0.00054 0.00000 -0.00210 -0.00210 1.95743 A32 1.95938 -0.00016 0.00000 -0.00069 -0.00070 1.95869 D1 -1.43446 -0.02270 0.00000 -0.31525 -0.31083 -1.74528 D2 1.50689 -0.01320 0.00000 -0.48435 -0.48348 1.02341 D3 1.19361 -0.00796 0.00000 -0.14547 -0.14633 1.04727 D4 -2.14824 0.00154 0.00000 -0.31457 -0.31899 -2.46723 D5 0.02158 -0.00050 0.00000 0.13551 0.13840 0.15998 D6 -2.89829 -0.00015 0.00000 0.09404 0.09744 -2.80085 D7 -2.58278 -0.01010 0.00000 -0.00519 -0.00859 -2.59137 D8 0.78054 -0.00974 0.00000 -0.04665 -0.04955 0.73099 D9 0.15889 -0.00519 0.00000 0.14775 0.14522 0.30411 D10 -3.00582 -0.00515 0.00000 0.13588 0.13334 -2.87248 D11 3.09507 0.00559 0.00000 -0.01628 -0.01374 3.08133 D12 -0.06964 0.00563 0.00000 -0.02815 -0.02562 -0.09526 D13 1.15084 -0.00159 0.00000 -0.43402 -0.43543 0.71541 D14 -2.18956 -0.00116 0.00000 -0.40207 -0.40289 -2.59245 D15 -1.80236 -0.00996 0.00000 -0.24747 -0.24665 -2.04901 D16 1.14043 -0.00953 0.00000 -0.21552 -0.21411 0.92631 D17 2.52606 0.00339 0.00000 -0.05795 -0.05595 2.47011 D18 -0.64801 0.00607 0.00000 -0.02831 -0.02651 -0.67451 D19 -0.42506 -0.00586 0.00000 0.12466 0.12286 -0.30220 D20 2.68405 -0.00319 0.00000 0.15431 0.15230 2.83636 D21 3.06510 -0.00110 0.00000 -0.02064 -0.02086 3.04424 D22 -0.10684 0.00131 0.00000 0.00638 0.00659 -0.10025 D23 3.09075 -0.00038 0.00000 0.00990 0.00989 3.10064 D24 -0.07125 -0.00037 0.00000 -0.00054 -0.00053 -0.07178 D25 2.89926 -0.00014 0.00000 0.00539 0.00539 2.90464 D26 -1.31322 -0.00015 0.00000 0.00580 0.00581 -1.30741 D27 0.80641 0.00019 0.00000 0.00753 0.00752 0.81393 D28 -1.30406 -0.00023 0.00000 0.00714 0.00714 -1.29691 D29 0.81327 0.00015 0.00000 0.00843 0.00843 0.82169 D30 2.90557 -0.00001 0.00000 0.00733 0.00733 2.91291 Item Value Threshold Converged? Maximum Force 0.042593 0.000450 NO RMS Force 0.009367 0.000300 NO Maximum Displacement 0.684371 0.001800 NO RMS Displacement 0.235309 0.001200 NO Predicted change in Energy=-2.488234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979636 0.233985 -0.096201 2 6 0 0.188475 0.927901 -0.536629 3 6 0 -2.121162 1.887248 -1.320141 4 6 0 -2.171541 0.798166 -0.420476 5 1 0 0.700677 0.578052 -1.432551 6 1 0 -1.426184 1.800691 -2.163306 7 1 0 -3.131782 0.587419 0.073725 8 1 0 -0.822883 -0.828674 0.147520 9 6 0 -2.541271 3.254636 -1.021317 10 6 0 0.452393 2.302786 -0.135189 11 8 0 -1.993543 4.269724 -1.394844 12 8 0 -0.005041 2.973482 0.765666 13 8 0 -3.674708 3.273021 -0.240917 14 8 0 1.434739 2.802062 -0.979247 15 6 0 -4.116525 4.577544 0.226166 16 1 0 -5.128419 4.371625 0.589220 17 1 0 -3.446916 4.898192 1.031843 18 1 0 -4.111260 5.300747 -0.596297 19 6 0 1.808713 4.190972 -0.777983 20 1 0 1.005574 4.824351 -1.172836 21 1 0 1.973069 4.390893 0.286140 22 1 0 2.729254 4.279539 -1.362713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428278 0.000000 3 C 2.352528 2.620813 0.000000 4 C 1.357973 2.366431 1.413519 0.000000 5 H 2.174319 1.089689 3.112781 3.053257 0.000000 6 H 2.631900 2.452542 1.096091 2.144312 2.559763 7 H 2.187584 3.393018 2.157260 1.100324 4.117851 8 H 1.101461 2.139266 3.348999 2.188174 2.607055 9 C 3.524043 3.619411 1.461349 2.555770 4.224150 10 C 2.516379 1.456405 2.863559 3.038141 2.172441 11 O 4.359090 4.082342 2.387061 3.610096 4.570414 12 O 3.032737 2.432658 3.163617 3.291300 3.326903 13 O 4.064492 4.528931 2.344908 2.901148 5.275115 14 O 3.633730 2.293810 3.687482 4.163301 2.385488 15 C 5.367542 5.695154 3.689205 4.299397 6.477092 16 H 5.899345 6.433983 4.342970 4.746812 7.242729 17 H 5.395811 5.607083 4.044161 4.532772 6.476061 18 H 5.977394 6.132949 4.017016 4.905779 6.793961 19 C 4.888502 3.651171 4.587483 5.242267 3.835282 20 H 5.115824 4.031715 4.292407 5.183654 4.265145 21 H 5.113172 3.981713 5.060742 5.530351 4.371571 22 H 5.632621 4.286193 5.408457 6.084863 4.221493 6 7 8 9 10 6 H 0.000000 7 H 3.063561 0.000000 8 H 3.552106 2.709572 0.000000 9 C 2.159055 2.943106 4.581753 0.000000 10 C 2.809699 3.979000 3.392977 3.263935 0.000000 11 O 2.647368 4.124519 5.453714 1.212407 3.382038 12 O 3.460342 3.993569 3.937939 3.115257 1.212691 13 O 3.304421 2.757939 5.010757 1.376241 4.240931 14 O 3.254169 5.183291 4.421391 4.001906 1.388061 15 C 4.545155 4.112671 6.330992 2.405769 5.116651 16 H 5.281349 4.309584 6.765786 3.245740 5.995859 17 H 4.887417 4.427196 6.361177 2.781534 4.827287 18 H 4.681404 4.860429 6.995462 2.613824 5.479719 19 C 4.254070 6.174098 5.742708 4.456265 2.412060 20 H 4.004622 6.051712 6.086319 3.881633 2.782267 21 H 4.925835 6.369540 5.922874 4.835266 2.617282 22 H 4.904416 7.074380 6.402524 5.380094 3.255528 11 12 13 14 15 11 O 0.000000 12 O 3.209702 0.000000 13 O 2.269643 3.816987 0.000000 14 O 3.752315 2.268716 5.183954 0.000000 15 C 2.688769 4.446165 1.454356 5.951629 0.000000 16 H 3.711380 5.313657 2.002333 6.928107 1.094596 17 H 2.897597 3.952450 2.076773 5.680563 1.095585 18 H 2.487048 4.912448 2.104411 6.094930 1.095215 19 C 3.852774 2.674853 5.585605 1.452389 6.022143 20 H 3.058039 2.864410 5.017982 2.076369 5.315452 21 H 4.309803 2.480306 5.781420 2.101282 6.092750 22 H 4.722916 3.702992 6.578923 2.001438 7.034063 16 17 18 19 20 16 H 0.000000 17 H 1.816767 0.000000 18 H 1.817507 1.803951 0.000000 19 C 7.072884 5.603326 6.025835 0.000000 20 H 6.398100 4.968977 5.171203 1.096407 0.000000 21 H 7.107979 5.494512 6.214949 1.095144 1.803480 22 H 8.097009 6.652947 6.958655 1.094143 1.817675 21 22 21 H 0.000000 22 H 1.817397 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 -0.688654 2.418292 0.301681 2 6 0 -1.693273 1.464464 -0.046075 3 6 0 0.733340 0.995291 -0.917906 4 6 0 0.582513 2.112857 -0.065654 5 1 0 -2.310161 1.648321 -0.925317 6 1 0 -0.001045 0.885251 -1.724122 7 1 0 1.493822 2.553082 0.366122 8 1 0 -1.065146 3.431824 0.511971 9 6 0 1.458313 -0.230321 -0.589534 10 6 0 -1.628393 0.087113 0.422765 11 8 0 1.132088 -1.358090 -0.892266 12 8 0 -0.993739 -0.421138 1.322495 13 8 0 2.601949 0.038885 0.127170 14 8 0 -2.513327 -0.656709 -0.345567 15 6 0 3.341800 -1.112257 0.619759 16 1 0 4.298557 -0.672036 0.918023 17 1 0 2.796795 -1.530652 1.473118 18 1 0 3.459224 -1.859526 -0.172260 19 6 0 -2.561636 -2.081862 -0.069817 20 1 0 -1.657122 -2.543301 -0.483383 21 1 0 -2.629380 -2.259117 1.008762 22 1 0 -3.465367 -2.398894 -0.598883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031515 0.7122303 0.5322010 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0214916293 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998401 0.014668 -0.021721 -0.050091 Ang= 6.48 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) = -0.131196320695 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9967 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 0.081084162 -0.034887491 -0.030264943 2 6 -0.045188019 -0.004452238 -0.003632978 3 6 0.028093961 -0.026568072 0.022568856 4 6 -0.061630293 0.063736659 -0.001053843 5 1 0.019590349 -0.013698568 0.015825220 6 1 -0.000894061 0.004114948 -0.003294944 7 1 0.003422412 0.000282231 0.002943052 8 1 -0.005372836 0.002057224 0.001650410 9 6 -0.021733442 0.003618557 -0.008060675 10 6 0.001108219 0.010187930 -0.001126841 11 8 -0.000510917 -0.002553840 0.001211182 12 8 0.002875723 -0.002762135 0.000898209 13 8 0.000472920 0.000525281 0.000543906 14 8 -0.001314828 0.000055882 0.001614544 15 6 0.000176970 -0.000258907 0.000419834 16 1 0.000015327 0.000115508 0.000000508 17 1 -0.000207031 0.000180273 -0.000044183 18 1 -0.000016054 -0.000087880 -0.000026524 19 6 0.000058656 0.000065404 -0.000309580 20 1 -0.000072540 0.000081562 0.000140813 21 1 0.000033530 0.000062081 -0.000066699 22 1 0.000007792 0.000185591 0.000064677 ------------------------------------------------------------------- Cartesian Forces: Max 0.081084162 RMS 0.018357998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.060628832 RMS 0.010013749 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09364 -0.00256 0.00041 0.00041 0.00150 Eigenvalues --- 0.00197 0.00288 0.01450 0.01495 0.01566 Eigenvalues --- 0.02547 0.04757 0.05040 0.06001 0.06015 Eigenvalues --- 0.06041 0.06046 0.06291 0.07668 0.07902 Eigenvalues --- 0.08725 0.08896 0.11356 0.11404 0.12084 Eigenvalues --- 0.12545 0.13581 0.13958 0.14282 0.14310 Eigenvalues --- 0.14879 0.14898 0.14920 0.15728 0.17098 Eigenvalues --- 0.17860 0.21491 0.21685 0.22680 0.25876 Eigenvalues --- 0.25890 0.26267 0.26285 0.26771 0.27037 Eigenvalues --- 0.27672 0.27696 0.28157 0.28811 0.36048 Eigenvalues --- 0.36413 0.39365 0.39624 0.49216 0.50620 Eigenvalues --- 0.51353 0.51842 0.79763 0.91206 0.91519 Eigenvectors required to have negative eigenvalues: D2 A1 A10 D14 D4 1 0.39416 -0.36847 -0.32702 0.27640 0.27182 D13 A11 R6 A3 R1 1 0.25856 0.19321 0.17296 0.16879 0.16849 RFO step: Lambda0=1.032963464D-02 Lambda=-4.78505659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.16906418 RMS(Int)= 0.02706945 Iteration 2 RMS(Cart)= 0.07792558 RMS(Int)= 0.00369120 Iteration 3 RMS(Cart)= 0.00280331 RMS(Int)= 0.00350687 Iteration 4 RMS(Cart)= 0.00000570 RMS(Int)= 0.00350687 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00350687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69905 -0.02786 0.00000 -0.03396 -0.03396 2.66510 R2 2.56620 0.06063 0.00000 0.07559 0.07559 2.64179 R3 2.08146 -0.00238 0.00000 -0.02388 -0.02388 2.05758 R4 2.05921 0.00060 0.00000 0.01433 0.01433 2.07354 R5 2.75221 0.00826 0.00000 0.05103 0.05103 2.80324 R6 2.67116 -0.02440 0.00000 -0.02224 -0.02224 2.64893 R7 2.07131 0.00164 0.00000 0.02172 0.02172 2.09303 R8 2.76155 0.00649 0.00000 0.03909 0.03909 2.80064 R9 2.07931 -0.00172 0.00000 -0.02313 -0.02313 2.05618 R10 2.29112 -0.00274 0.00000 -0.00723 -0.00723 2.28388 R11 2.60072 0.00015 0.00000 -0.00288 -0.00288 2.59784 R12 2.29165 -0.00195 0.00000 -0.00664 -0.00664 2.28502 R13 2.62306 -0.00163 0.00000 -0.01146 -0.01146 2.61160 R14 2.74833 0.00008 0.00000 -0.00008 -0.00008 2.74825 R15 2.74462 0.00036 0.00000 0.00265 0.00265 2.74726 R16 2.06849 -0.00004 0.00000 0.00018 0.00018 2.06867 R17 2.07036 -0.00011 0.00000 -0.00144 -0.00144 2.06892 R18 2.06966 -0.00004 0.00000 0.00018 0.00018 2.06984 R19 2.07191 0.00005 0.00000 0.00004 0.00004 2.07195 R20 2.06952 -0.00005 0.00000 -0.00022 -0.00022 2.06930 R21 2.06763 -0.00001 0.00000 -0.00027 -0.00027 2.06736 A1 2.02901 0.01993 0.00000 -0.12985 -0.12971 1.89931 A2 2.00487 -0.00483 0.00000 0.10452 0.10440 2.10926 A3 2.18777 -0.01001 0.00000 0.02135 0.02183 2.20960 A4 2.07370 0.00413 0.00000 0.05833 0.04583 2.11953 A5 2.11982 -0.00083 0.00000 0.02806 0.01539 2.13521 A6 2.03145 0.00096 0.00000 0.00740 -0.00544 2.02600 A7 2.03908 0.00534 0.00000 0.05790 0.04577 2.08486 A8 2.19019 -0.00094 0.00000 0.03670 0.02439 2.21458 A9 1.99706 -0.00058 0.00000 -0.00333 -0.01582 1.98123 A10 2.02729 0.01613 0.00000 -0.13917 -0.14059 1.88670 A11 2.18847 -0.00913 0.00000 0.05341 0.05195 2.24043 A12 2.05391 -0.00554 0.00000 0.10140 0.10001 2.15392 A13 2.20253 -0.00098 0.00000 0.00018 0.00018 2.20271 A14 1.94466 0.00090 0.00000 -0.00295 -0.00295 1.94171 A15 2.13599 0.00009 0.00000 0.00276 0.00276 2.13875 A16 2.28964 -0.00211 0.00000 -0.01214 -0.01223 2.27740 A17 1.87569 0.00251 0.00000 0.00429 0.00420 1.87989 A18 2.11734 -0.00046 0.00000 0.00710 0.00700 2.12434 A19 2.03118 0.00042 0.00000 0.00209 0.00209 2.03327 A20 2.02855 -0.00001 0.00000 0.00152 0.00152 2.03007 A21 1.79119 0.00012 0.00000 0.00030 0.00029 1.79149 A22 1.88917 0.00044 0.00000 0.00366 0.00366 1.89283 A23 1.92800 -0.00023 0.00000 -0.00108 -0.00108 1.92692 A24 1.95644 -0.00013 0.00000 -0.00064 -0.00064 1.95580 A25 1.95816 -0.00009 0.00000 -0.00110 -0.00110 1.95706 A26 1.93483 -0.00008 0.00000 -0.00086 -0.00086 1.93397 A27 1.89011 0.00004 0.00000 -0.00006 -0.00006 1.89005 A28 1.92609 0.00003 0.00000 -0.00047 -0.00048 1.92562 A29 1.79260 0.00032 0.00000 0.00054 0.00054 1.79314 A30 1.93308 -0.00016 0.00000 -0.00019 -0.00019 1.93289 A31 1.95743 -0.00004 0.00000 0.00027 0.00027 1.95770 A32 1.95869 -0.00014 0.00000 -0.00006 -0.00006 1.95863 D1 -1.74528 -0.02326 0.00000 -0.33500 -0.33658 -2.08186 D2 1.02341 -0.00989 0.00000 -0.04444 -0.04163 0.98177 D3 1.04727 -0.01170 0.00000 -0.34053 -0.34334 0.70393 D4 -2.46723 0.00167 0.00000 -0.04998 -0.04840 -2.51562 D5 0.15998 0.01239 0.00000 0.11364 0.11386 0.27384 D6 -2.80085 0.00298 0.00000 0.00145 0.00232 -2.79853 D7 -2.59137 -0.00268 0.00000 0.10619 0.10532 -2.48604 D8 0.73099 -0.01209 0.00000 -0.00600 -0.00622 0.72477 D9 0.30411 -0.00427 0.00000 -0.09729 -0.09545 0.20866 D10 -2.87248 -0.00603 0.00000 -0.12276 -0.12082 -2.99330 D11 3.08133 0.00945 0.00000 0.19682 0.19487 -3.00698 D12 -0.09526 0.00769 0.00000 0.17134 0.16950 0.07424 D13 0.71541 -0.00907 0.00000 -0.07693 -0.07493 0.64048 D14 -2.59245 -0.00103 0.00000 0.02354 0.02633 -2.56612 D15 -2.04901 -0.02127 0.00000 -0.36807 -0.37086 -2.41987 D16 0.92631 -0.01322 0.00000 -0.26761 -0.26960 0.65671 D17 2.47011 0.00614 0.00000 0.13901 0.13689 2.60700 D18 -0.67451 0.00745 0.00000 0.13487 0.13275 -0.54177 D19 -0.30220 -0.00693 0.00000 -0.15736 -0.15524 -0.45745 D20 2.83636 -0.00561 0.00000 -0.16151 -0.15939 2.67697 D21 3.04424 -0.00069 0.00000 0.01515 0.01516 3.05939 D22 -0.10025 0.00056 0.00000 0.01119 0.01118 -0.08907 D23 3.10064 0.00061 0.00000 0.00640 0.00652 3.10716 D24 -0.07178 -0.00099 0.00000 -0.01650 -0.01661 -0.08840 D25 2.90464 -0.00007 0.00000 0.00399 0.00399 2.90863 D26 -1.30741 0.00003 0.00000 0.00500 0.00500 -1.30241 D27 0.81393 0.00007 0.00000 0.00561 0.00561 0.81955 D28 -1.29691 0.00021 0.00000 0.00658 0.00658 -1.29033 D29 0.82169 0.00005 0.00000 0.00602 0.00602 0.82771 D30 2.91291 0.00008 0.00000 0.00603 0.00602 2.91893 Item Value Threshold Converged? Maximum Force 0.060629 0.000450 NO RMS Force 0.010014 0.000300 NO Maximum Displacement 0.522645 0.001800 NO RMS Displacement 0.169665 0.001200 NO Predicted change in Energy=-3.399168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929961 0.112739 -0.163113 2 6 0 0.099833 0.907917 -0.707340 3 6 0 -1.955872 1.900333 -1.105906 4 6 0 -2.129999 0.827530 -0.220649 5 1 0 0.668855 0.583585 -1.587694 6 1 0 -1.335151 1.762811 -2.012845 7 1 0 -3.041668 0.663792 0.350297 8 1 0 -0.821015 -0.968098 -0.089229 9 6 0 -2.444998 3.288088 -0.928925 10 6 0 0.412760 2.263073 -0.191462 11 8 0 -1.918318 4.290105 -1.352288 12 8 0 0.044674 2.824616 0.814171 13 8 0 -3.615797 3.315756 -0.208984 14 8 0 1.326518 2.840158 -1.052821 15 6 0 -4.142156 4.630068 0.123516 16 1 0 -5.159524 4.403183 0.457939 17 1 0 -3.530768 5.055317 0.926016 18 1 0 -4.132904 5.279457 -0.758478 19 6 0 1.732402 4.201581 -0.744132 20 1 0 0.905392 4.873930 -1.001330 21 1 0 1.989253 4.290739 0.316605 22 1 0 2.600468 4.347680 -1.393714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410308 0.000000 3 C 2.266461 2.317254 0.000000 4 C 1.397973 2.283743 1.401751 0.000000 5 H 2.192565 1.097270 2.975758 3.124405 0.000000 6 H 2.511657 2.119991 1.107586 2.172211 2.363760 7 H 2.241998 3.323736 2.197388 1.088085 4.186911 8 H 1.088823 2.179324 3.247988 2.225981 2.621608 9 C 3.600646 3.491487 1.482036 2.579773 4.176649 10 C 2.535279 1.483408 2.564801 2.920148 2.199029 11 O 4.454366 3.991000 2.402732 3.648950 4.526275 12 O 3.042905 2.447809 2.922870 3.128642 3.343766 13 O 4.180328 4.455553 2.358652 2.898103 5.265343 14 O 3.649944 2.314663 3.414699 4.085424 2.410546 15 C 5.550371 5.704314 3.707124 4.315846 6.515220 16 H 6.056635 6.421495 4.355830 4.735377 7.262502 17 H 5.690297 5.748917 4.069757 4.599041 6.629627 18 H 6.108050 6.085149 4.034681 4.911267 6.767252 19 C 4.913694 3.676255 4.362337 5.155230 3.864275 20 H 5.171080 4.057661 4.127959 5.118244 4.336684 21 H 5.119339 4.007724 4.827172 5.408392 4.371818 22 H 5.649162 4.307697 5.180016 6.012059 4.235229 6 7 8 9 10 6 H 0.000000 7 H 3.115202 0.000000 8 H 3.379718 2.790618 0.000000 9 C 2.175573 2.979824 4.632228 0.000000 10 C 2.573498 3.845033 3.460219 3.124307 0.000000 11 O 2.676497 4.160631 5.517978 1.208580 3.300046 12 O 3.320145 3.796029 3.993773 3.074354 1.209179 13 O 3.296498 2.770439 5.116303 1.374718 4.163859 14 O 3.027673 5.078027 4.476965 3.800043 1.381998 15 C 4.545821 4.122360 6.512657 2.406010 5.142873 16 H 5.263285 4.298831 6.926234 3.245840 6.004344 17 H 4.929324 4.456025 6.682441 2.782588 4.959516 18 H 4.665582 4.870784 7.102706 2.616032 5.484810 19 C 4.119116 6.041975 5.802966 4.280104 2.409297 20 H 3.965130 5.927178 6.159683 3.707459 2.777616 21 H 4.782094 6.202100 5.976426 4.713729 2.618185 22 H 4.749101 6.960338 6.454899 5.176436 3.252240 11 12 13 14 15 11 O 0.000000 12 O 3.270251 0.000000 13 O 2.266701 3.832376 0.000000 14 O 3.566650 2.264735 5.036341 0.000000 15 C 2.690544 4.611530 1.454313 5.873155 0.000000 16 H 3.714179 5.449995 2.002593 6.840628 1.094693 17 H 2.894169 4.215723 2.078828 5.693501 1.094823 18 H 2.497162 5.094274 2.103678 5.986828 1.095310 19 C 3.702088 2.678202 5.447412 1.453789 5.953726 20 H 2.904714 2.869943 4.847357 2.077553 5.177112 21 H 4.249038 2.485655 5.713442 2.102078 6.143827 22 H 4.519343 3.704938 6.411739 2.002943 6.916987 16 17 18 19 20 16 H 0.000000 17 H 1.815825 0.000000 18 H 1.816996 1.802866 0.000000 19 C 6.998876 5.587417 5.963543 0.000000 20 H 6.255739 4.840153 5.060421 1.096426 0.000000 21 H 7.151058 5.605943 6.293979 1.095027 1.803280 22 H 7.978043 6.593478 6.827154 1.094002 1.817742 21 22 21 H 0.000000 22 H 1.817145 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 -0.899435 2.473753 0.176808 2 6 0 -1.695207 1.387344 -0.242038 3 6 0 0.529935 0.970801 -0.736911 4 6 0 0.447233 2.114023 0.070004 5 1 0 -2.380934 1.475150 -1.094135 6 1 0 -0.154679 0.863327 -1.600913 7 1 0 1.307628 2.564751 0.560406 8 1 0 -1.301539 3.485408 0.196834 9 6 0 1.396342 -0.211559 -0.518290 10 6 0 -1.587576 0.041508 0.372488 11 8 0 1.147419 -1.348812 -0.842879 12 8 0 -1.021135 -0.319391 1.377978 13 8 0 2.566993 0.138202 0.111862 14 8 0 -2.350937 -0.827997 -0.383263 15 6 0 3.457361 -0.951747 0.478308 16 1 0 4.388082 -0.429367 0.721680 17 1 0 3.035392 -1.466554 1.347534 18 1 0 3.580041 -1.643565 -0.361955 19 6 0 -2.342360 -2.221084 0.032357 20 1 0 -1.376386 -2.657768 -0.247555 21 1 0 -2.503765 -2.296752 1.112777 22 1 0 -3.170325 -2.648882 -0.540619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3020564 0.7417533 0.5409968 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5615283871 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 0.013061 -0.002218 -0.027446 Ang= 3.49 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) = -0.149354546485 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032427543 -0.010528940 -0.033353655 2 6 -0.005698285 -0.009538874 0.009558613 3 6 -0.008577439 -0.005932837 0.007441580 4 6 -0.019274390 0.035091140 0.000702735 5 1 0.011109052 -0.006540904 0.013376255 6 1 -0.007791734 0.006560553 -0.002185198 7 1 0.004118396 0.001671938 0.002815648 8 1 -0.002150622 0.002279935 0.004148206 9 6 -0.009527892 -0.010837537 -0.003217104 10 6 0.003278063 -0.003350951 -0.001984819 11 8 0.000828943 0.002642953 -0.000566435 12 8 0.002220970 -0.000274806 0.003320268 13 8 0.000179525 -0.000206628 0.000583706 14 8 -0.000448505 -0.001112562 -0.000305289 15 6 -0.000133860 -0.000096912 -0.000238142 16 1 0.000033860 0.000049250 0.000004000 17 1 -0.000008688 -0.000041916 0.000054662 18 1 -0.000038069 -0.000067498 0.000001589 19 6 -0.000242491 0.000257277 0.000126727 20 1 -0.000335346 0.000053799 -0.000171163 21 1 0.000082111 -0.000027673 -0.000031135 22 1 -0.000051142 -0.000048806 -0.000081049 ------------------------------------------------------------------- Cartesian Forces: Max 0.035091140 RMS 0.008735564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.066128724 RMS 0.014422553 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08806 0.00029 0.00041 0.00048 0.00181 Eigenvalues --- 0.00243 0.00940 0.01493 0.01494 0.02081 Eigenvalues --- 0.02712 0.04778 0.05051 0.06003 0.06016 Eigenvalues --- 0.06041 0.06046 0.07200 0.08355 0.08659 Eigenvalues --- 0.08869 0.09203 0.11366 0.11404 0.12389 Eigenvalues --- 0.12901 0.13607 0.14049 0.14289 0.14337 Eigenvalues --- 0.14881 0.14899 0.14936 0.15817 0.17115 Eigenvalues --- 0.17990 0.21500 0.21744 0.24005 0.25876 Eigenvalues --- 0.25890 0.26268 0.26285 0.26774 0.27061 Eigenvalues --- 0.27672 0.27696 0.28158 0.29779 0.36060 Eigenvalues --- 0.36459 0.39453 0.40197 0.49275 0.50736 Eigenvalues --- 0.51372 0.52444 0.80413 0.91214 0.91530 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D13 A1 1 -0.42624 -0.32364 -0.31433 -0.30500 0.28814 D14 A10 D3 D15 R1 1 -0.26412 0.24309 -0.21173 -0.18373 -0.16823 RFO step: Lambda0=3.937138888D-02 Lambda=-4.01082921D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14055876 RMS(Int)= 0.02318432 Iteration 2 RMS(Cart)= 0.06711651 RMS(Int)= 0.00248483 Iteration 3 RMS(Cart)= 0.00190575 RMS(Int)= 0.00218347 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00218347 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00218347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66510 -0.01355 0.00000 0.04350 0.04350 2.70859 R2 2.64179 0.04902 0.00000 -0.02729 -0.02729 2.61450 R3 2.05758 -0.00220 0.00000 -0.01718 -0.01718 2.04040 R4 2.07354 -0.00304 0.00000 -0.00261 -0.00261 2.07093 R5 2.80324 -0.00286 0.00000 -0.01282 -0.01282 2.79041 R6 2.64893 -0.01037 0.00000 0.05155 0.05155 2.70048 R7 2.09303 -0.00339 0.00000 -0.02367 -0.02367 2.06936 R8 2.80064 -0.00556 0.00000 -0.00569 -0.00569 2.79495 R9 2.05618 -0.00222 0.00000 -0.01539 -0.01539 2.04079 R10 2.28388 0.00275 0.00000 0.00467 0.00467 2.28855 R11 2.59784 0.00018 0.00000 0.00240 0.00240 2.60024 R12 2.28502 0.00196 0.00000 0.00090 0.00090 2.28592 R13 2.61160 -0.00074 0.00000 -0.00016 -0.00016 2.61144 R14 2.74825 -0.00013 0.00000 -0.00028 -0.00028 2.74797 R15 2.74726 0.00003 0.00000 0.00035 0.00035 2.74761 R16 2.06867 -0.00004 0.00000 -0.00003 -0.00003 2.06864 R17 2.06892 0.00002 0.00000 0.00042 0.00042 2.06934 R18 2.06984 -0.00004 0.00000 -0.00019 -0.00019 2.06965 R19 2.07195 0.00033 0.00000 0.00066 0.00066 2.07261 R20 2.06930 -0.00001 0.00000 -0.00036 -0.00036 2.06894 R21 2.06736 0.00000 0.00000 0.00059 0.00059 2.06795 A1 1.89931 0.06613 0.00000 -0.02908 -0.03169 1.86761 A2 2.10926 -0.02531 0.00000 0.03853 0.03587 2.14513 A3 2.20960 -0.03213 0.00000 0.03610 0.03349 2.24309 A4 2.11953 -0.00223 0.00000 -0.02540 -0.03313 2.08641 A5 2.13521 0.00603 0.00000 0.04221 0.03438 2.16959 A6 2.02600 -0.00307 0.00000 -0.00150 -0.00952 2.01648 A7 2.08486 0.01446 0.00000 0.08489 0.07800 2.16286 A8 2.21458 -0.01198 0.00000 -0.07424 -0.08060 2.13398 A9 1.98123 -0.00191 0.00000 0.00306 -0.00302 1.97821 A10 1.88670 0.06467 0.00000 -0.02505 -0.02548 1.86122 A11 2.24043 -0.03387 0.00000 0.02267 0.02219 2.26262 A12 2.15392 -0.03016 0.00000 -0.00094 -0.00133 2.15259 A13 2.20271 0.00135 0.00000 0.01968 0.01965 2.22235 A14 1.94171 -0.00127 0.00000 -0.01191 -0.01194 1.92977 A15 2.13875 -0.00008 0.00000 -0.00788 -0.00791 2.13084 A16 2.27740 0.00097 0.00000 0.01052 0.01052 2.28792 A17 1.87989 -0.00159 0.00000 -0.01387 -0.01388 1.86601 A18 2.12434 0.00057 0.00000 0.00362 0.00362 2.12795 A19 2.03327 0.00018 0.00000 0.00127 0.00127 2.03454 A20 2.03007 -0.00043 0.00000 0.00156 0.00156 2.03163 A21 1.79149 0.00006 0.00000 -0.00005 -0.00005 1.79144 A22 1.89283 -0.00004 0.00000 -0.00177 -0.00177 1.89106 A23 1.92692 -0.00004 0.00000 0.00039 0.00039 1.92731 A24 1.95580 -0.00004 0.00000 -0.00054 -0.00054 1.95526 A25 1.95706 -0.00003 0.00000 0.00024 0.00024 1.95730 A26 1.93397 0.00008 0.00000 0.00152 0.00152 1.93548 A27 1.89005 -0.00029 0.00000 -0.00259 -0.00259 1.88746 A28 1.92562 0.00010 0.00000 0.00093 0.00093 1.92655 A29 1.79314 -0.00011 0.00000 -0.00147 -0.00147 1.79166 A30 1.93289 0.00017 0.00000 0.00393 0.00393 1.93682 A31 1.95770 0.00005 0.00000 -0.00204 -0.00204 1.95566 A32 1.95863 0.00006 0.00000 0.00070 0.00070 1.95933 D1 -2.08186 -0.01788 0.00000 0.03830 0.03935 -2.04251 D2 0.98177 -0.00635 0.00000 0.28247 0.28124 1.26301 D3 0.70393 -0.00040 0.00000 0.16380 0.16503 0.86897 D4 -2.51562 0.01112 0.00000 0.40797 0.40692 -2.10870 D5 0.27384 0.02414 0.00000 0.00203 0.00201 0.27585 D6 -2.79853 0.01430 0.00000 0.05598 0.05641 -2.74212 D7 -2.48604 0.00176 0.00000 -0.13200 -0.13243 -2.61848 D8 0.72477 -0.00808 0.00000 -0.07805 -0.07803 0.64674 D9 0.20866 -0.00296 0.00000 -0.13244 -0.13309 0.07557 D10 -2.99330 -0.00386 0.00000 -0.12734 -0.12798 -3.12127 D11 -3.00698 0.00799 0.00000 0.09833 0.09897 -2.90802 D12 0.07424 0.00709 0.00000 0.10343 0.10408 0.17832 D13 0.64048 -0.00366 0.00000 0.29467 0.29671 0.93720 D14 -2.56612 0.00512 0.00000 0.24523 0.24782 -2.31830 D15 -2.41987 -0.01287 0.00000 0.07215 0.06956 -2.35031 D16 0.65671 -0.00408 0.00000 0.02271 0.02067 0.67738 D17 2.60700 0.00474 0.00000 0.13347 0.13056 2.73756 D18 -0.54177 0.00492 0.00000 0.11791 0.11491 -0.42686 D19 -0.45745 -0.00470 0.00000 -0.08137 -0.07836 -0.53581 D20 2.67697 -0.00452 0.00000 -0.09693 -0.09402 2.58295 D21 3.05939 0.00019 0.00000 0.01017 0.01007 3.06946 D22 -0.08907 0.00037 0.00000 -0.00459 -0.00449 -0.09356 D23 3.10716 -0.00042 0.00000 -0.02606 -0.02605 3.08111 D24 -0.08840 -0.00120 0.00000 -0.02114 -0.02115 -0.10954 D25 2.90863 0.00001 0.00000 -0.00121 -0.00121 2.90742 D26 -1.30241 -0.00002 0.00000 -0.00262 -0.00262 -1.30503 D27 0.81955 0.00002 0.00000 -0.00164 -0.00164 0.81790 D28 -1.29033 0.00001 0.00000 -0.00688 -0.00688 -1.29721 D29 0.82771 0.00009 0.00000 -0.00312 -0.00312 0.82459 D30 2.91893 0.00014 0.00000 -0.00268 -0.00268 2.91625 Item Value Threshold Converged? Maximum Force 0.066129 0.000450 NO RMS Force 0.014423 0.000300 NO Maximum Displacement 0.541541 0.001800 NO RMS Displacement 0.199070 0.001200 NO Predicted change in Energy= 2.425227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980817 0.212887 -0.131752 2 6 0 0.002463 1.067662 -0.729197 3 6 0 -2.027743 1.866689 -1.253143 4 6 0 -2.203889 0.844669 -0.269997 5 1 0 0.566634 0.715858 -1.600359 6 1 0 -1.621722 1.688087 -2.254342 7 1 0 -3.111178 0.722281 0.302822 8 1 0 -0.780772 -0.813873 0.135774 9 6 0 -2.548577 3.238552 -1.068097 10 6 0 0.468302 2.339087 -0.140224 11 8 0 -2.155496 4.251666 -1.602633 12 8 0 0.209518 2.867650 0.916619 13 8 0 -3.609462 3.238744 -0.191817 14 8 0 1.388997 2.876143 -1.019760 15 6 0 -4.164442 4.536688 0.157372 16 1 0 -5.110726 4.270847 0.639240 17 1 0 -3.475450 5.031140 0.850147 18 1 0 -4.315270 5.142527 -0.742459 19 6 0 1.927195 4.182062 -0.674859 20 1 0 1.152163 4.933217 -0.869829 21 1 0 2.236664 4.201767 0.375143 22 1 0 2.775634 4.280010 -1.359019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433326 0.000000 3 C 2.255800 2.243814 0.000000 4 C 1.383533 2.264637 1.429030 0.000000 5 H 2.191892 1.095891 2.859329 3.076077 0.000000 6 H 2.663149 2.312784 1.095058 2.233360 2.482302 7 H 2.233109 3.298350 2.214617 1.079942 4.141067 8 H 1.079733 2.214003 3.266410 2.222762 2.677636 9 C 3.534015 3.366812 1.479026 2.546851 4.043739 10 C 2.573081 1.476623 2.773444 3.064429 2.185529 11 O 4.455906 3.944307 2.413831 3.658673 4.462279 12 O 3.092531 2.447762 3.273397 3.365269 3.330603 13 O 4.008639 4.248338 2.347505 2.777290 5.078259 14 O 3.673896 2.297283 3.570376 4.194980 2.383319 15 C 5.377204 5.493928 3.699180 4.202073 6.330200 16 H 5.841029 6.186899 4.343486 4.584224 7.063013 17 H 5.513881 5.504486 4.066133 4.516428 6.400397 18 H 5.982716 5.936962 4.027989 4.811728 6.645628 19 C 4.950338 3.661561 4.619188 5.326157 3.836958 20 H 5.232197 4.035357 4.434223 5.323448 4.320028 21 H 5.149786 4.004227 5.127287 5.604000 4.340872 22 H 5.670855 4.290260 5.376594 6.146802 4.200131 6 7 8 9 10 6 H 0.000000 7 H 3.112933 0.000000 8 H 3.560850 2.796152 0.000000 9 C 2.161060 2.920199 4.582203 0.000000 10 C 3.043271 3.952598 3.402575 3.282003 0.000000 11 O 2.698440 4.123184 5.529160 1.211049 3.561027 12 O 3.847051 4.000797 3.891529 3.418151 1.209655 13 O 3.257247 2.612573 4.953029 1.375989 4.176147 14 O 3.464116 5.161388 4.433890 3.954512 1.381916 15 C 4.516229 3.959826 6.330734 2.407894 5.136178 16 H 5.216955 4.087014 6.697488 3.247344 5.955234 17 H 4.924446 4.358729 6.475785 2.784264 4.876593 18 H 4.634021 4.699045 6.981595 2.617702 5.577143 19 C 4.616219 6.189599 5.740172 4.591010 2.410551 20 H 4.488004 6.105995 6.146261 4.075129 2.780198 21 H 5.302822 6.380554 5.858230 5.090113 2.619596 22 H 5.182316 7.076278 6.389841 5.432908 3.252142 11 12 13 14 15 11 O 0.000000 12 O 3.722287 0.000000 13 O 2.265046 3.993864 0.000000 14 O 3.846457 2.267335 5.079524 0.000000 15 C 2.686023 4.742749 1.454165 5.914705 0.000000 16 H 3.709413 5.509165 2.002420 6.851560 1.094679 17 H 2.892402 4.273652 2.077578 5.639451 1.095047 18 H 2.489610 5.329288 2.103750 6.144270 1.095210 19 C 4.187358 2.685311 5.637175 1.453972 6.158442 20 H 3.455737 2.889039 5.099413 2.076084 5.429426 21 H 4.817172 2.486441 5.951978 2.102753 6.413560 22 H 4.937225 3.709211 6.573891 2.002174 7.108444 16 17 18 19 20 16 H 0.000000 17 H 1.815669 0.000000 18 H 1.817049 1.803912 0.000000 19 C 7.160102 5.677601 6.316283 0.000000 20 H 6.476094 4.937885 5.472921 1.096778 0.000000 21 H 7.352459 5.791523 6.712816 1.094835 1.805856 22 H 8.135588 6.672381 7.169728 1.094312 1.817043 21 22 21 H 0.000000 22 H 1.817671 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 -0.597291 2.467677 0.219557 2 6 0 -1.424009 1.415156 -0.293434 3 6 0 0.704276 0.959724 -0.839044 4 6 0 0.716070 2.056817 0.076585 5 1 0 -2.062321 1.604890 -1.163799 6 1 0 0.249682 0.999389 -1.834495 7 1 0 1.599455 2.375076 0.610081 8 1 0 -0.972826 3.457083 0.433736 9 6 0 1.467906 -0.282712 -0.592592 10 6 0 -1.639392 0.120810 0.383836 11 8 0 1.251552 -1.381423 -1.053748 12 8 0 -1.265243 -0.285245 1.460124 13 8 0 2.531433 -0.038236 0.245554 14 8 0 -2.468335 -0.626392 -0.431171 15 6 0 3.319118 -1.191626 0.650325 16 1 0 4.212898 -0.731296 1.083426 17 1 0 2.746698 -1.756304 1.393698 18 1 0 3.555795 -1.816454 -0.217464 19 6 0 -2.754300 -1.982941 0.007047 20 1 0 -1.861327 -2.594545 -0.170326 21 1 0 -3.030795 -1.991166 1.066361 22 1 0 -3.586792 -2.273736 -0.640962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840845 0.6908543 0.5312073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4306326600 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998800 -0.007491 0.016488 0.045506 Ang= -5.61 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) = -0.145497914976 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9963 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 0.010654598 -0.001696521 -0.017300270 2 6 -0.014926458 -0.000809139 -0.001259795 3 6 0.009614004 -0.006524791 0.013538277 4 6 0.000005150 0.018818439 -0.003581813 5 1 0.007584983 -0.004255615 0.007692495 6 1 -0.001344885 -0.001480650 0.001752189 7 1 0.000152113 -0.000242267 0.001658650 8 1 -0.000701316 0.000266568 0.001644344 9 6 -0.005748597 -0.001213658 -0.003687674 10 6 -0.005832212 -0.002297252 -0.001567970 11 8 0.000714612 -0.001121034 0.001593904 12 8 -0.000148753 -0.000961990 -0.000906905 13 8 -0.000013766 0.000511893 0.001140938 14 8 0.000175106 0.001254865 -0.000364371 15 6 -0.000066401 -0.000180276 -0.000196808 16 1 -0.000008400 0.000033860 0.000000405 17 1 -0.000110560 0.000026715 -0.000018160 18 1 0.000003170 -0.000000814 -0.000021585 19 6 -0.000740593 -0.000191172 -0.000292985 20 1 0.000592903 -0.000091713 0.000118000 21 1 0.000076666 0.000044929 0.000037617 22 1 0.000068636 0.000109623 0.000021514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018818439 RMS 0.004884092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016442134 RMS 0.003526727 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10759 0.00040 0.00041 0.00168 0.00182 Eigenvalues --- 0.00517 0.00947 0.01491 0.01498 0.02135 Eigenvalues --- 0.02771 0.04779 0.05055 0.06003 0.06017 Eigenvalues --- 0.06041 0.06046 0.07300 0.08647 0.08781 Eigenvalues --- 0.09226 0.09604 0.11369 0.11405 0.12446 Eigenvalues --- 0.13045 0.13621 0.14069 0.14292 0.14341 Eigenvalues --- 0.14884 0.14899 0.14980 0.15912 0.17127 Eigenvalues --- 0.18018 0.21500 0.21748 0.24360 0.25876 Eigenvalues --- 0.25890 0.26268 0.26286 0.26785 0.27069 Eigenvalues --- 0.27672 0.27696 0.28159 0.30149 0.36075 Eigenvalues --- 0.36476 0.39494 0.40464 0.49331 0.50766 Eigenvalues --- 0.51386 0.53135 0.80954 0.91218 0.91541 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D1 1 0.41679 0.31239 0.30886 -0.30223 0.30022 D14 A10 D3 A3 D5 1 0.28239 -0.25241 0.19230 0.17802 -0.16535 RFO step: Lambda0=1.326296554D-03 Lambda=-8.19788731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07768434 RMS(Int)= 0.00464244 Iteration 2 RMS(Cart)= 0.00888053 RMS(Int)= 0.00190354 Iteration 3 RMS(Cart)= 0.00005701 RMS(Int)= 0.00190320 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00190320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70859 -0.01476 0.00000 -0.00301 -0.00301 2.70559 R2 2.61450 -0.00010 0.00000 -0.00848 -0.00848 2.60602 R3 2.04040 0.00002 0.00000 -0.01332 -0.01332 2.02708 R4 2.07093 -0.00084 0.00000 -0.00252 -0.00252 2.06842 R5 2.79041 -0.00485 0.00000 -0.00623 -0.00623 2.78419 R6 2.70048 -0.01644 0.00000 -0.01539 -0.01539 2.68509 R7 2.06936 -0.00186 0.00000 -0.00883 -0.00883 2.06053 R8 2.79495 -0.00011 0.00000 0.00724 0.00724 2.80220 R9 2.04079 0.00078 0.00000 -0.00263 -0.00263 2.03816 R10 2.28855 -0.00141 0.00000 -0.00122 -0.00122 2.28733 R11 2.60024 0.00073 0.00000 0.00196 0.00196 2.60220 R12 2.28592 -0.00118 0.00000 -0.00091 -0.00091 2.28501 R13 2.61144 0.00086 0.00000 0.00127 0.00127 2.61272 R14 2.74797 -0.00009 0.00000 -0.00042 -0.00042 2.74755 R15 2.74761 -0.00014 0.00000 -0.00124 -0.00124 2.74637 R16 2.06864 0.00000 0.00000 -0.00001 -0.00001 2.06864 R17 2.06934 -0.00007 0.00000 0.00020 0.00020 2.06954 R18 2.06965 0.00002 0.00000 -0.00022 -0.00022 2.06943 R19 2.07261 -0.00050 0.00000 -0.00171 -0.00171 2.07090 R20 2.06894 0.00006 0.00000 0.00019 0.00019 2.06913 R21 2.06795 0.00005 0.00000 0.00074 0.00074 2.06869 A1 1.86761 -0.00566 0.00000 -0.07978 -0.08290 1.78472 A2 2.14513 0.00282 0.00000 0.05891 0.05577 2.20091 A3 2.24309 0.00421 0.00000 0.05311 0.05001 2.29310 A4 2.08641 0.00228 0.00000 -0.00776 -0.01321 2.07320 A5 2.16959 -0.00473 0.00000 -0.01587 -0.02119 2.14841 A6 2.01648 0.00206 0.00000 -0.00251 -0.00807 2.00841 A7 2.16286 -0.00110 0.00000 -0.00060 -0.00841 2.15444 A8 2.13398 -0.00111 0.00000 -0.02590 -0.03341 2.10057 A9 1.97821 0.00181 0.00000 -0.00053 -0.00830 1.96991 A10 1.86122 -0.00316 0.00000 -0.05190 -0.05194 1.80929 A11 2.26262 0.00082 0.00000 0.02235 0.02231 2.28493 A12 2.15259 0.00228 0.00000 0.03148 0.03144 2.18403 A13 2.22235 -0.00072 0.00000 0.00912 0.00912 2.23147 A14 1.92977 0.00075 0.00000 -0.00563 -0.00564 1.92413 A15 2.13084 -0.00001 0.00000 -0.00362 -0.00362 2.12721 A16 2.28792 -0.00135 0.00000 -0.00089 -0.00091 2.28701 A17 1.86601 0.00130 0.00000 0.00194 0.00193 1.86794 A18 2.12795 0.00007 0.00000 -0.00062 -0.00064 2.12732 A19 2.03454 0.00008 0.00000 -0.00061 -0.00061 2.03393 A20 2.03163 0.00037 0.00000 0.00201 0.00201 2.03364 A21 1.79144 0.00003 0.00000 -0.00020 -0.00020 1.79123 A22 1.89106 0.00014 0.00000 -0.00051 -0.00051 1.89055 A23 1.92731 -0.00005 0.00000 0.00034 0.00034 1.92765 A24 1.95526 -0.00006 0.00000 -0.00043 -0.00043 1.95483 A25 1.95730 -0.00003 0.00000 0.00041 0.00041 1.95771 A26 1.93548 -0.00003 0.00000 0.00033 0.00033 1.93581 A27 1.88746 0.00054 0.00000 0.00224 0.00224 1.88970 A28 1.92655 -0.00001 0.00000 0.00080 0.00080 1.92734 A29 1.79166 0.00007 0.00000 -0.00038 -0.00038 1.79128 A30 1.93682 -0.00015 0.00000 0.00130 0.00130 1.93811 A31 1.95566 -0.00023 0.00000 -0.00264 -0.00264 1.95302 A32 1.95933 -0.00016 0.00000 -0.00126 -0.00126 1.95807 D1 -2.04251 -0.01208 0.00000 -0.19168 -0.19112 -2.23363 D2 1.26301 -0.00936 0.00000 0.00727 0.00677 1.26977 D3 0.86897 -0.00595 0.00000 -0.05357 -0.05306 0.81590 D4 -2.10870 -0.00322 0.00000 0.14539 0.14482 -1.96388 D5 0.27585 0.00091 0.00000 0.05013 0.05030 0.32615 D6 -2.74212 0.00133 0.00000 0.03135 0.03152 -2.71060 D7 -2.61848 -0.00532 0.00000 -0.09764 -0.09781 -2.71629 D8 0.64674 -0.00489 0.00000 -0.11643 -0.11659 0.53015 D9 0.07557 -0.00116 0.00000 -0.09364 -0.09335 -0.01778 D10 -3.12127 -0.00074 0.00000 -0.08466 -0.08437 3.07754 D11 -2.90802 0.00142 0.00000 0.09851 0.09823 -2.80979 D12 0.17832 0.00184 0.00000 0.10750 0.10721 0.28553 D13 0.93720 -0.00067 0.00000 0.11060 0.11005 1.04725 D14 -2.31830 -0.00116 0.00000 0.12765 0.12711 -2.19120 D15 -2.35031 -0.00410 0.00000 -0.13064 -0.13010 -2.48040 D16 0.67738 -0.00459 0.00000 -0.11359 -0.11304 0.56434 D17 2.73756 0.00074 0.00000 0.10476 0.10406 2.84163 D18 -0.42686 0.00186 0.00000 0.09831 0.09760 -0.32926 D19 -0.53581 -0.00255 0.00000 -0.11286 -0.11214 -0.64795 D20 2.58295 -0.00143 0.00000 -0.11931 -0.11861 2.46434 D21 3.06946 -0.00008 0.00000 0.02435 0.02433 3.09379 D22 -0.09356 0.00096 0.00000 0.01850 0.01852 -0.07504 D23 3.08111 0.00006 0.00000 -0.01135 -0.01136 3.06975 D24 -0.10954 0.00037 0.00000 -0.00340 -0.00340 -0.11294 D25 2.90742 -0.00004 0.00000 0.00068 0.00068 2.90810 D26 -1.30503 -0.00003 0.00000 -0.00014 -0.00014 -1.30517 D27 0.81790 0.00000 0.00000 0.00015 0.00015 0.81805 D28 -1.29721 -0.00008 0.00000 -0.00815 -0.00815 -1.30536 D29 0.82459 0.00007 0.00000 -0.00463 -0.00463 0.81996 D30 2.91625 -0.00008 0.00000 -0.00593 -0.00593 2.91031 Item Value Threshold Converged? Maximum Force 0.016442 0.000450 NO RMS Force 0.003527 0.000300 NO Maximum Displacement 0.192502 0.001800 NO RMS Displacement 0.083277 0.001200 NO Predicted change in Energy=-4.427739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983749 0.185517 -0.181138 2 6 0 -0.072023 1.092209 -0.810842 3 6 0 -1.944311 1.861882 -1.236410 4 6 0 -2.172295 0.883039 -0.232015 5 1 0 0.548517 0.727730 -1.635551 6 1 0 -1.696011 1.616360 -2.269369 7 1 0 -3.055644 0.819361 0.383541 8 1 0 -0.760714 -0.813007 0.141135 9 6 0 -2.490682 3.232091 -1.085155 10 6 0 0.408294 2.327047 -0.166506 11 8 0 -2.160825 4.233144 -1.680272 12 8 0 0.155202 2.809383 0.913031 13 8 0 -3.507594 3.239765 -0.156700 14 8 0 1.327957 2.900319 -1.025071 15 6 0 -4.102422 4.531821 0.144493 16 1 0 -5.011046 4.255911 0.689093 17 1 0 -3.403172 5.094911 0.771661 18 1 0 -4.323769 5.075853 -0.779772 19 6 0 1.869120 4.189771 -0.629371 20 1 0 1.099831 4.951729 -0.798334 21 1 0 2.177679 4.168691 0.420977 22 1 0 2.719682 4.310834 -1.307795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431735 0.000000 3 C 2.201472 2.068567 0.000000 4 C 1.379046 2.188593 1.420887 0.000000 5 H 2.181089 1.094559 2.767635 3.065429 0.000000 6 H 2.629703 2.244855 1.090385 2.217074 2.495855 7 H 2.239055 3.225367 2.223993 1.078549 4.132202 8 H 1.072686 2.238394 3.233197 2.237940 2.691574 9 C 3.517060 3.241027 1.482859 2.519377 3.976366 10 C 2.554241 1.473329 2.625990 2.957853 2.176137 11 O 4.473947 3.870978 2.422143 3.649765 4.430627 12 O 3.062530 2.443779 3.150526 3.230972 3.314098 13 O 3.962174 4.104028 2.346953 2.709770 4.994933 14 O 3.664199 2.296758 3.439587 4.117053 2.387541 15 C 5.359339 5.384024 3.700393 4.144967 6.266649 16 H 5.791765 6.054153 4.340944 4.503689 6.982891 17 H 5.555501 5.442655 4.075917 4.501365 6.362608 18 H 5.952268 5.826468 4.024916 4.744320 6.586175 19 C 4.936985 3.660034 4.508860 5.236927 3.839546 20 H 5.238226 4.033520 4.359572 5.251834 4.341318 21 H 5.120825 4.005406 5.005907 5.490372 4.327088 22 H 5.657119 4.289536 5.268330 6.069475 4.202382 6 7 8 9 10 6 H 0.000000 7 H 3.085731 0.000000 8 H 3.547835 2.826674 0.000000 9 C 2.155099 2.880540 4.567209 0.000000 10 C 3.058628 3.817660 3.364694 3.172866 0.000000 11 O 2.722250 4.088268 5.544500 1.210404 3.539076 12 O 3.870138 3.814457 3.815291 3.342474 1.209175 13 O 3.221901 2.520808 4.904999 1.377024 4.020861 14 O 3.513006 5.052774 4.417168 3.833496 1.382590 15 C 4.485248 3.864614 6.303508 2.408119 5.030338 16 H 5.168093 3.965707 6.637734 3.247830 5.815652 17 H 4.925706 4.307173 6.502588 2.783972 4.802967 18 H 4.592614 4.591205 6.944214 2.617809 5.506764 19 C 4.692781 6.053011 5.704165 4.486955 2.412052 20 H 4.594057 5.978399 6.129960 3.991392 2.786823 21 H 5.362633 6.213459 5.790491 4.993922 2.620594 22 H 5.261479 6.957398 6.361313 5.325519 3.252763 11 12 13 14 15 11 O 0.000000 12 O 3.757166 0.000000 13 O 2.263153 3.840004 0.000000 14 O 3.791742 2.267127 4.924616 0.000000 15 C 2.681189 4.656694 1.453941 5.789533 0.000000 16 H 3.706504 5.369610 2.002071 6.705144 1.094675 17 H 2.880632 4.231506 2.077095 5.516164 1.095153 18 H 2.489857 5.297514 2.103706 6.060951 1.095095 19 C 4.164940 2.687375 5.480418 1.453314 6.031183 20 H 3.453412 2.900127 4.956902 2.076472 5.303648 21 H 4.820997 2.486010 5.789555 2.102820 6.296664 22 H 4.895316 3.709849 6.422708 2.001596 6.978472 16 17 18 19 20 16 H 0.000000 17 H 1.815489 0.000000 18 H 1.817202 1.804109 0.000000 19 C 7.005670 5.529848 6.257766 0.000000 20 H 6.327671 4.770997 5.425052 1.095871 0.000000 21 H 7.194253 5.668047 6.673348 1.094936 1.805997 22 H 7.984657 6.513697 7.104524 1.094701 1.814997 21 22 21 H 0.000000 22 H 1.817312 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 -0.633704 2.480975 0.176738 2 6 0 -1.366460 1.377542 -0.366740 3 6 0 0.609283 0.956403 -0.811768 4 6 0 0.666081 2.023077 0.125196 5 1 0 -2.064695 1.562403 -1.189147 6 1 0 0.294407 1.082978 -1.847997 7 1 0 1.534205 2.294613 0.704762 8 1 0 -1.038727 3.436569 0.447760 9 6 0 1.414391 -0.270709 -0.599951 10 6 0 -1.583192 0.117251 0.364965 11 8 0 1.271393 -1.352506 -1.123731 12 8 0 -1.216612 -0.237325 1.461322 13 8 0 2.434535 -0.023343 0.291291 14 8 0 -2.393667 -0.675852 -0.426031 15 6 0 3.275452 -1.155010 0.646444 16 1 0 4.125567 -0.675328 1.141947 17 1 0 2.713306 -1.800656 1.329449 18 1 0 3.576828 -1.704403 -0.251650 19 6 0 -2.665192 -2.017238 0.062926 20 1 0 -1.766803 -2.626372 -0.088026 21 1 0 -2.947764 -1.988645 1.120385 22 1 0 -3.491474 -2.342695 -0.577157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831203 0.7214643 0.5524616 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 425.5671216997 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002409 -0.000257 -0.006538 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151033441787 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006816141 -0.001771388 0.004846259 2 6 -0.007623252 0.005920750 -0.011228667 3 6 0.015082827 0.004817106 -0.002616638 4 6 -0.002767069 -0.013370599 0.009174806 5 1 0.002972767 -0.000010184 0.000323401 6 1 -0.003541969 -0.001667970 -0.004161415 7 1 -0.000636669 -0.001483712 0.000153015 8 1 -0.000407389 -0.000525857 0.000722766 9 6 0.000877341 0.004349688 -0.001296486 10 6 0.002522761 0.003433692 0.003793968 11 8 0.000446741 -0.000833954 0.000978633 12 8 0.000111302 0.000334297 -0.000514885 13 8 0.000160683 -0.000184237 0.000168083 14 8 -0.000291193 0.000849280 -0.000036829 15 6 0.000077718 0.000060897 -0.000228143 16 1 -0.000033311 -0.000033187 0.000012915 17 1 -0.000152108 0.000044555 -0.000024844 18 1 -0.000029230 0.000054812 -0.000022827 19 6 -0.000219841 -0.000046551 -0.000210403 20 1 0.000213536 0.000010961 0.000090438 21 1 -0.000010945 0.000015034 0.000039215 22 1 0.000063443 0.000036568 0.000037640 ------------------------------------------------------------------- Cartesian Forces: Max 0.015082827 RMS 0.003739584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020904922 RMS 0.004420928 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14240 0.00030 0.00041 0.00053 0.00183 Eigenvalues --- 0.00467 0.00868 0.01495 0.01501 0.02694 Eigenvalues --- 0.03172 0.04787 0.05058 0.06003 0.06017 Eigenvalues --- 0.06041 0.06046 0.07288 0.08734 0.08964 Eigenvalues --- 0.09390 0.09774 0.11370 0.11405 0.12475 Eigenvalues --- 0.13074 0.13644 0.14090 0.14292 0.14357 Eigenvalues --- 0.14884 0.14900 0.15038 0.16058 0.17133 Eigenvalues --- 0.18028 0.21504 0.21755 0.24763 0.25876 Eigenvalues --- 0.25890 0.26268 0.26286 0.26791 0.27065 Eigenvalues --- 0.27672 0.27696 0.28161 0.30654 0.36080 Eigenvalues --- 0.36481 0.39507 0.40413 0.49337 0.50760 Eigenvalues --- 0.51391 0.53146 0.80796 0.91216 0.91540 Eigenvectors required to have negative eigenvalues: D2 D4 D13 A1 D14 1 0.36886 0.33750 0.33380 -0.32818 0.30492 A10 A3 A11 R6 R1 1 -0.29214 0.19003 0.17458 0.16695 0.16501 RFO step: Lambda0=4.308824435D-03 Lambda=-5.36095943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10964321 RMS(Int)= 0.00516494 Iteration 2 RMS(Cart)= 0.00888934 RMS(Int)= 0.00058813 Iteration 3 RMS(Cart)= 0.00005504 RMS(Int)= 0.00058714 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00058714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70559 0.00863 0.00000 -0.00485 -0.00485 2.70074 R2 2.60602 -0.01242 0.00000 0.01436 0.01436 2.62038 R3 2.02708 0.00062 0.00000 0.00299 0.00299 2.03007 R4 2.06842 0.00145 0.00000 0.00334 0.00334 2.07175 R5 2.78419 0.00606 0.00000 0.02484 0.02484 2.80902 R6 2.68509 0.01170 0.00000 0.02128 0.02128 2.70637 R7 2.06053 0.00351 0.00000 0.01322 0.01322 2.07375 R8 2.80220 0.00266 0.00000 0.00805 0.00805 2.81025 R9 2.03816 0.00070 0.00000 -0.00329 -0.00329 2.03487 R10 2.28733 -0.00105 0.00000 -0.00225 -0.00225 2.28508 R11 2.60220 -0.00008 0.00000 0.00158 0.00158 2.60378 R12 2.28501 -0.00035 0.00000 -0.00047 -0.00047 2.28454 R13 2.61272 0.00025 0.00000 -0.00322 -0.00322 2.60950 R14 2.74755 0.00011 0.00000 -0.00047 -0.00047 2.74708 R15 2.74637 0.00002 0.00000 0.00083 0.00083 2.74720 R16 2.06864 0.00004 0.00000 0.00038 0.00038 2.06902 R17 2.06954 -0.00009 0.00000 -0.00092 -0.00092 2.06862 R18 2.06943 0.00005 0.00000 0.00008 0.00008 2.06951 R19 2.07090 -0.00016 0.00000 0.00054 0.00054 2.07144 R20 2.06913 0.00003 0.00000 -0.00008 -0.00008 2.06905 R21 2.06869 0.00003 0.00000 -0.00017 -0.00017 2.06851 A1 1.78472 -0.01703 0.00000 0.01814 0.01814 1.80285 A2 2.20091 0.00900 0.00000 0.02160 0.02161 2.22252 A3 2.29310 0.00795 0.00000 -0.03925 -0.03927 2.25383 A4 2.07320 0.00219 0.00000 0.00931 0.00795 2.08115 A5 2.14841 -0.00179 0.00000 -0.00122 -0.00227 2.14614 A6 2.00841 -0.00082 0.00000 -0.03469 -0.03562 1.97279 A7 2.15444 -0.00270 0.00000 0.00711 0.00667 2.16112 A8 2.10057 0.00434 0.00000 0.00761 0.00731 2.10788 A9 1.96991 -0.00159 0.00000 -0.03037 -0.03062 1.93929 A10 1.80929 -0.02090 0.00000 -0.02271 -0.02512 1.78416 A11 2.28493 0.00914 0.00000 -0.01131 -0.01345 2.27148 A12 2.18403 0.01138 0.00000 0.02215 0.01947 2.20351 A13 2.23147 -0.00041 0.00000 0.00501 0.00501 2.23648 A14 1.92413 0.00025 0.00000 -0.00478 -0.00478 1.91935 A15 2.12721 0.00016 0.00000 -0.00024 -0.00024 2.12697 A16 2.28701 0.00019 0.00000 0.00113 0.00112 2.28813 A17 1.86794 0.00059 0.00000 -0.00265 -0.00266 1.86528 A18 2.12732 -0.00076 0.00000 0.00119 0.00118 2.12850 A19 2.03393 -0.00020 0.00000 0.00092 0.00092 2.03485 A20 2.03364 0.00013 0.00000 -0.00110 -0.00110 2.03254 A21 1.79123 -0.00009 0.00000 -0.00026 -0.00026 1.79097 A22 1.89055 0.00022 0.00000 0.00388 0.00388 1.89443 A23 1.92765 0.00004 0.00000 -0.00082 -0.00082 1.92683 A24 1.95483 -0.00006 0.00000 -0.00038 -0.00039 1.95445 A25 1.95771 -0.00003 0.00000 -0.00089 -0.00089 1.95682 A26 1.93581 -0.00006 0.00000 -0.00124 -0.00125 1.93457 A27 1.88970 0.00027 0.00000 0.00009 0.00009 1.88979 A28 1.92734 -0.00007 0.00000 -0.00059 -0.00059 1.92675 A29 1.79128 0.00007 0.00000 -0.00030 -0.00030 1.79098 A30 1.93811 -0.00011 0.00000 -0.00013 -0.00013 1.93798 A31 1.95302 -0.00007 0.00000 0.00035 0.00035 1.95338 A32 1.95807 -0.00007 0.00000 0.00053 0.00053 1.95861 D1 -2.23363 -0.00107 0.00000 -0.17377 -0.17420 -2.40783 D2 1.26977 0.00043 0.00000 -0.07953 -0.07928 1.19050 D3 0.81590 -0.00169 0.00000 -0.17124 -0.17150 0.64440 D4 -1.96388 -0.00019 0.00000 -0.07701 -0.07658 -2.04046 D5 0.32615 -0.00337 0.00000 0.04382 0.04460 0.37074 D6 -2.71060 0.00037 0.00000 0.16799 0.16704 -2.54357 D7 -2.71629 -0.00266 0.00000 0.03609 0.03704 -2.67925 D8 0.53015 0.00108 0.00000 0.16026 0.15948 0.68963 D9 -0.01778 -0.00051 0.00000 0.13788 0.13846 0.12068 D10 3.07754 0.00013 0.00000 0.12956 0.13014 -3.07550 D11 -2.80979 0.00035 0.00000 0.22086 0.22028 -2.58950 D12 0.28553 0.00099 0.00000 0.21255 0.21197 0.49750 D13 1.04725 0.00470 0.00000 0.01464 0.01544 1.06269 D14 -2.19120 0.00125 0.00000 -0.10247 -0.10295 -2.29415 D15 -2.48040 0.00458 0.00000 -0.04162 -0.04114 -2.52154 D16 0.56434 0.00113 0.00000 -0.15873 -0.15953 0.40480 D17 2.84163 -0.00027 0.00000 -0.08701 -0.08725 2.75437 D18 -0.32926 -0.00012 0.00000 -0.08711 -0.08735 -0.41661 D19 -0.64795 -0.00078 0.00000 -0.13087 -0.13062 -0.77858 D20 2.46434 -0.00063 0.00000 -0.13097 -0.13072 2.33362 D21 3.09379 0.00034 0.00000 0.03481 0.03481 3.12860 D22 -0.07504 0.00047 0.00000 0.03483 0.03483 -0.04021 D23 3.06975 -0.00018 0.00000 -0.00749 -0.00749 3.06227 D24 -0.11294 0.00042 0.00000 -0.01486 -0.01486 -0.12780 D25 2.90810 -0.00004 0.00000 0.00647 0.00647 2.91457 D26 -1.30517 -0.00005 0.00000 0.00759 0.00759 -1.29758 D27 0.81805 0.00003 0.00000 0.00804 0.00804 0.82609 D28 -1.30536 -0.00001 0.00000 0.01243 0.01243 -1.29293 D29 0.81996 -0.00002 0.00000 0.01196 0.01196 0.83192 D30 2.91031 -0.00009 0.00000 0.01213 0.01213 2.92245 Item Value Threshold Converged? Maximum Force 0.020905 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.319925 0.001800 NO RMS Displacement 0.112794 0.001200 NO Predicted change in Energy=-1.335085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986572 0.139547 -0.229945 2 6 0 -0.047141 1.034110 -0.829737 3 6 0 -1.917250 1.873146 -1.201195 4 6 0 -2.156913 0.882433 -0.195166 5 1 0 0.652324 0.650825 -1.581912 6 1 0 -1.736752 1.639275 -2.258061 7 1 0 -2.952125 0.891550 0.530830 8 1 0 -0.828109 -0.888888 0.037005 9 6 0 -2.426578 3.260883 -1.039057 10 6 0 0.441168 2.265581 -0.155474 11 8 0 -2.025721 4.270387 -1.570482 12 8 0 0.268927 2.678177 0.967738 13 8 0 -3.505742 3.269017 -0.182416 14 8 0 1.259260 2.918246 -1.056366 15 6 0 -4.108636 4.562954 0.092309 16 1 0 -5.052013 4.289352 0.575978 17 1 0 -3.448688 5.118467 0.766225 18 1 0 -4.268167 5.115361 -0.839741 19 6 0 1.773848 4.213632 -0.643353 20 1 0 0.956834 4.942185 -0.700423 21 1 0 2.179684 4.156897 0.371963 22 1 0 2.550385 4.411222 -1.389087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429169 0.000000 3 C 2.194278 2.083092 0.000000 4 C 1.386646 2.208354 1.432147 0.000000 5 H 2.185224 1.096324 2.870840 3.141420 0.000000 6 H 2.631580 2.293713 1.097379 2.237159 2.672433 7 H 2.237786 3.210981 2.243749 1.076808 4.184935 8 H 1.074267 2.249238 3.216861 2.226477 2.680167 9 C 3.531433 3.265587 1.487118 2.538090 4.072681 10 C 2.562032 1.486472 2.609535 2.943586 2.164890 11 O 4.465502 3.864838 2.427942 3.658816 4.502586 12 O 3.074958 2.456374 3.183036 3.234462 3.279919 13 O 4.017718 4.168424 2.347270 2.741402 5.109112 14 O 3.667138 2.303913 3.347151 4.068960 2.405362 15 C 5.423805 5.458814 3.702755 4.175895 6.385492 16 H 5.864998 6.133627 4.338564 4.536889 7.101748 17 H 5.643051 5.549739 4.092452 4.531771 6.503220 18 H 5.991615 5.871438 4.021122 4.773946 6.685367 19 C 4.938521 3.668801 4.406049 5.171909 3.851272 20 H 5.202260 4.037046 4.234399 5.141235 4.391528 21 H 5.150396 4.019283 4.947243 5.463500 4.294531 22 H 5.665764 4.297080 5.141682 6.003037 4.216681 6 7 8 9 10 6 H 0.000000 7 H 3.132752 0.000000 8 H 3.533351 2.815184 0.000000 9 C 2.142765 2.890413 4.575326 0.000000 10 C 3.091354 3.724703 3.405699 3.161536 0.000000 11 O 2.734779 4.085373 5.535016 1.209213 3.479516 12 O 3.938000 3.709191 3.846259 3.410648 1.208929 13 O 3.177056 2.543140 4.950357 1.377859 4.072555 14 O 3.472165 4.935833 4.477369 3.701770 1.380888 15 C 4.438239 3.874148 6.362978 2.409294 5.102943 16 H 5.103492 3.994575 6.704179 3.249461 5.899636 17 H 4.917500 4.262489 6.594506 2.784668 4.911157 18 H 4.528009 4.631524 6.975220 2.621120 5.546828 19 C 4.643157 5.894892 5.767909 4.325262 2.410179 20 H 4.537715 5.762255 6.142575 3.793273 2.779764 21 H 5.347329 6.084669 5.883788 4.900150 2.622538 22 H 5.178644 6.808214 6.445085 5.120152 3.251826 11 12 13 14 15 11 O 0.000000 12 O 3.774003 0.000000 13 O 2.262726 3.989996 0.000000 14 O 3.589387 2.266140 4.857167 0.000000 15 C 2.681231 4.845804 1.453694 5.730516 0.000000 16 H 3.710268 5.573308 2.001799 6.661579 1.094876 17 H 2.864311 4.451548 2.079337 5.507049 1.094664 18 H 2.505300 5.458211 2.102940 5.952032 1.095135 19 C 3.911459 2.686637 5.383199 1.453755 5.938589 20 H 3.178671 2.895118 4.793996 2.077134 5.141130 21 H 4.633724 2.488484 5.780980 2.102751 6.307619 22 H 4.581865 3.709868 6.279917 2.001670 6.823497 16 17 18 19 20 16 H 0.000000 17 H 1.815014 0.000000 18 H 1.816856 1.802966 0.000000 19 C 6.934326 5.484571 6.112089 0.000000 20 H 6.177510 4.646585 5.229726 1.096157 0.000000 21 H 7.235786 5.723516 6.630360 1.094891 1.806115 22 H 7.853202 6.413614 6.876790 1.094610 1.815375 21 22 21 H 0.000000 22 H 1.817525 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 -0.725916 2.491864 0.096769 2 6 0 -1.442218 1.362080 -0.406245 3 6 0 0.564019 0.955328 -0.792040 4 6 0 0.586388 2.045670 0.136238 5 1 0 -2.227996 1.516217 -1.155058 6 1 0 0.311110 1.062711 -1.854464 7 1 0 1.376985 2.274749 0.830496 8 1 0 -1.115191 3.472121 0.300757 9 6 0 1.387708 -0.260460 -0.557700 10 6 0 -1.613781 0.103753 0.366270 11 8 0 1.223258 -1.371642 -1.005390 12 8 0 -1.325594 -0.174025 1.507013 13 8 0 2.456857 0.045096 0.255965 14 8 0 -2.275295 -0.785327 -0.457616 15 6 0 3.351921 -1.049728 0.592786 16 1 0 4.215075 -0.529812 1.021047 17 1 0 2.855136 -1.692330 1.326650 18 1 0 3.616419 -1.616833 -0.305966 19 6 0 -2.463029 -2.130911 0.059651 20 1 0 -1.499460 -2.651991 0.020015 21 1 0 -2.848979 -2.095644 1.083656 22 1 0 -3.187462 -2.557586 -0.641290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696216 0.7353785 0.5536529 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 425.7845526965 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.009709 0.001077 -0.017750 Ang= 2.32 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) = -0.150320255259 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002628994 0.001431785 0.003261754 2 6 -0.001862031 -0.000575957 0.001423130 3 6 0.000464990 -0.002412688 0.002888229 4 6 0.007368125 0.006151666 -0.002337865 5 1 -0.001498166 0.001228230 -0.002040506 6 1 -0.000531755 -0.002633764 0.001312349 7 1 -0.003242222 -0.002496538 -0.002927118 8 1 0.001722103 -0.000072001 -0.000718671 9 6 0.001575061 0.000748543 0.000697859 10 6 -0.000960922 -0.000971973 -0.000790063 11 8 0.000432127 -0.000152444 0.000428490 12 8 -0.000907530 -0.000661408 -0.001068330 13 8 -0.000040360 -0.000106903 -0.000104602 14 8 -0.000065723 0.000571245 0.000106336 15 6 0.000000409 0.000024632 -0.000017898 16 1 0.000002612 -0.000019588 -0.000013438 17 1 0.000039368 0.000008984 0.000022937 18 1 0.000008995 -0.000012210 0.000005335 19 6 -0.000052276 -0.000086696 0.000016327 20 1 0.000153839 -0.000029536 -0.000117337 21 1 0.000015201 0.000015083 -0.000020828 22 1 0.000007150 0.000051537 -0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368125 RMS 0.001706934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011368521 RMS 0.002493118 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13544 -0.00100 0.00041 0.00043 0.00266 Eigenvalues --- 0.00729 0.01166 0.01496 0.01502 0.02788 Eigenvalues --- 0.03387 0.04787 0.05059 0.06003 0.06017 Eigenvalues --- 0.06041 0.06047 0.07291 0.08557 0.09010 Eigenvalues --- 0.09414 0.09786 0.11370 0.11405 0.12479 Eigenvalues --- 0.13067 0.13642 0.14092 0.14292 0.14357 Eigenvalues --- 0.14884 0.14901 0.15077 0.16084 0.17137 Eigenvalues --- 0.18026 0.21505 0.21755 0.24686 0.25876 Eigenvalues --- 0.25890 0.26268 0.26286 0.26797 0.27064 Eigenvalues --- 0.27672 0.27696 0.28162 0.30534 0.36084 Eigenvalues --- 0.36486 0.39516 0.40443 0.49342 0.50764 Eigenvalues --- 0.51391 0.53526 0.81047 0.91216 0.91549 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37153 0.34684 0.34300 -0.32243 0.30054 A10 A3 R6 A11 R1 1 -0.29652 0.18080 0.17520 0.16910 0.16649 RFO step: Lambda0=5.736829166D-04 Lambda=-3.00393478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18210947 RMS(Int)= 0.03736081 Iteration 2 RMS(Cart)= 0.15175483 RMS(Int)= 0.00655024 Iteration 3 RMS(Cart)= 0.00881804 RMS(Int)= 0.00236637 Iteration 4 RMS(Cart)= 0.00002930 RMS(Int)= 0.00236630 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00236630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70074 -0.00264 0.00000 -0.00515 -0.00515 2.69559 R2 2.62038 -0.00561 0.00000 -0.00459 -0.00459 2.61579 R3 2.03007 0.00014 0.00000 0.00141 0.00141 2.03148 R4 2.07175 0.00001 0.00000 -0.00388 -0.00388 2.06788 R5 2.80902 -0.00237 0.00000 -0.01018 -0.01018 2.79884 R6 2.70637 -0.00649 0.00000 -0.02573 -0.02573 2.68064 R7 2.07375 -0.00079 0.00000 -0.00460 -0.00460 2.06914 R8 2.81025 -0.00012 0.00000 -0.00581 -0.00581 2.80444 R9 2.03487 0.00040 0.00000 0.00532 0.00532 2.04019 R10 2.28508 -0.00017 0.00000 -0.00049 -0.00049 2.28459 R11 2.60378 -0.00008 0.00000 0.00297 0.00297 2.60674 R12 2.28454 -0.00109 0.00000 0.00062 0.00062 2.28516 R13 2.60950 0.00030 0.00000 -0.00337 -0.00337 2.60613 R14 2.74708 -0.00002 0.00000 -0.00089 -0.00089 2.74620 R15 2.74720 -0.00004 0.00000 0.00022 0.00022 2.74742 R16 2.06902 0.00000 0.00000 0.00055 0.00055 2.06957 R17 2.06862 0.00004 0.00000 -0.00068 -0.00068 2.06794 R18 2.06951 -0.00001 0.00000 -0.00030 -0.00030 2.06920 R19 2.07144 -0.00013 0.00000 0.00136 0.00136 2.07280 R20 2.06905 -0.00001 0.00000 -0.00083 -0.00083 2.06821 R21 2.06851 0.00002 0.00000 -0.00002 -0.00002 2.06849 A1 1.80285 -0.01137 0.00000 -0.00517 -0.00770 1.79515 A2 2.22252 0.00353 0.00000 -0.03100 -0.03312 2.18939 A3 2.25383 0.00758 0.00000 0.02511 0.02207 2.27590 A4 2.08115 0.00121 0.00000 0.00986 0.00882 2.08997 A5 2.14614 -0.00142 0.00000 0.00837 0.00737 2.15351 A6 1.97279 0.00096 0.00000 0.01319 0.01217 1.98496 A7 2.16112 -0.00382 0.00000 -0.03263 -0.03299 2.12813 A8 2.10788 0.00211 0.00000 0.01262 0.01245 2.12033 A9 1.93929 0.00226 0.00000 0.03303 0.03298 1.97227 A10 1.78416 -0.00946 0.00000 0.04033 0.02851 1.81267 A11 2.27148 0.00554 0.00000 0.01757 0.00568 2.27716 A12 2.20351 0.00380 0.00000 0.00063 -0.01114 2.19236 A13 2.23648 -0.00021 0.00000 0.01370 0.01369 2.25018 A14 1.91935 0.00003 0.00000 -0.00880 -0.00881 1.91054 A15 2.12697 0.00019 0.00000 -0.00470 -0.00471 2.12227 A16 2.28813 -0.00140 0.00000 -0.01832 -0.01833 2.26980 A17 1.86528 0.00095 0.00000 0.01059 0.01058 1.87587 A18 2.12850 0.00048 0.00000 0.00807 0.00806 2.13657 A19 2.03485 -0.00009 0.00000 -0.00002 -0.00002 2.03483 A20 2.03254 0.00052 0.00000 0.00122 0.00122 2.03376 A21 1.79097 -0.00003 0.00000 -0.00155 -0.00155 1.78942 A22 1.89443 -0.00002 0.00000 0.00561 0.00561 1.90004 A23 1.92683 -0.00001 0.00000 -0.00208 -0.00208 1.92475 A24 1.95445 0.00003 0.00000 0.00017 0.00017 1.95461 A25 1.95682 0.00001 0.00000 -0.00078 -0.00078 1.95604 A26 1.93457 0.00001 0.00000 -0.00117 -0.00117 1.93340 A27 1.88979 0.00005 0.00000 -0.00545 -0.00545 1.88435 A28 1.92675 0.00005 0.00000 0.00175 0.00175 1.92850 A29 1.79098 0.00002 0.00000 -0.00043 -0.00044 1.79054 A30 1.93798 0.00004 0.00000 0.00546 0.00546 1.94344 A31 1.95338 -0.00012 0.00000 -0.00370 -0.00371 1.94967 A32 1.95861 -0.00003 0.00000 0.00162 0.00161 1.96022 D1 -2.40783 0.00241 0.00000 0.02440 0.02292 -2.38491 D2 1.19050 0.00019 0.00000 -0.06060 -0.06218 1.12831 D3 0.64440 -0.00018 0.00000 -0.09747 -0.09589 0.54851 D4 -2.04046 -0.00240 0.00000 -0.18247 -0.18099 -2.22145 D5 0.37074 -0.00407 0.00000 -0.00807 -0.00858 0.36216 D6 -2.54357 -0.00354 0.00000 -0.28082 -0.28265 -2.82622 D7 -2.67925 -0.00109 0.00000 0.12092 0.12275 -2.55650 D8 0.68963 -0.00056 0.00000 -0.15182 -0.15132 0.53831 D9 0.12068 0.00058 0.00000 0.38164 0.38177 0.50245 D10 -3.07550 0.00113 0.00000 0.38942 0.38950 -2.68600 D11 -2.58950 -0.00162 0.00000 0.30206 0.30197 -2.28754 D12 0.49750 -0.00108 0.00000 0.30983 0.30970 0.80720 D13 1.06269 0.00046 0.00000 -0.03412 -0.03282 1.02987 D14 -2.29415 0.00036 0.00000 0.22685 0.22620 -2.06794 D15 -2.52154 0.00259 0.00000 0.01075 0.01140 -2.51014 D16 0.40480 0.00249 0.00000 0.27172 0.27042 0.67523 D17 2.75437 -0.00069 0.00000 -0.23811 -0.23852 2.51585 D18 -0.41661 -0.00038 0.00000 -0.23024 -0.23061 -0.64723 D19 -0.77858 -0.00025 0.00000 -0.21334 -0.21296 -0.99154 D20 2.33362 0.00006 0.00000 -0.20546 -0.20505 2.12857 D21 3.12860 -0.00018 0.00000 0.03157 0.03160 -3.12298 D22 -0.04021 0.00009 0.00000 0.03923 0.03920 -0.00101 D23 3.06227 -0.00017 0.00000 -0.06602 -0.06607 2.99620 D24 -0.12780 0.00024 0.00000 -0.06013 -0.06008 -0.18788 D25 2.91457 -0.00001 0.00000 0.03577 0.03577 2.95034 D26 -1.29758 0.00000 0.00000 0.03764 0.03764 -1.25994 D27 0.82609 -0.00001 0.00000 0.03851 0.03851 0.86460 D28 -1.29293 -0.00014 0.00000 -0.01150 -0.01149 -1.30442 D29 0.83192 -0.00003 0.00000 -0.00718 -0.00718 0.82474 D30 2.92245 -0.00003 0.00000 -0.00471 -0.00471 2.91773 Item Value Threshold Converged? Maximum Force 0.011369 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 1.209844 0.001800 NO RMS Displacement 0.308130 0.001200 NO Predicted change in Energy=-2.662383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984519 0.058671 -0.188366 2 6 0 0.016731 0.892470 -0.768897 3 6 0 -1.800728 1.892019 -1.105725 4 6 0 -2.090059 0.890443 -0.143764 5 1 0 0.676895 0.489577 -1.543037 6 1 0 -1.617904 1.649152 -2.157623 7 1 0 -3.000750 0.815352 0.431204 8 1 0 -0.906266 -1.004310 -0.048376 9 6 0 -2.203293 3.305284 -0.898331 10 6 0 0.541766 2.112548 -0.113644 11 8 0 -1.619460 4.315617 -1.214445 12 8 0 0.642204 2.383226 1.060640 13 8 0 -3.433154 3.346196 -0.274959 14 8 0 0.994002 2.954673 -1.107747 15 6 0 -3.988337 4.664294 -0.017563 16 1 0 -5.016809 4.434738 0.280674 17 1 0 -3.422182 5.134733 0.792165 18 1 0 -3.949836 5.276118 -0.924845 19 6 0 1.381657 4.294426 -0.697229 20 1 0 0.466480 4.865472 -0.498500 21 1 0 2.025423 4.253078 0.186896 22 1 0 1.910163 4.670583 -1.578896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426443 0.000000 3 C 2.206561 2.101358 0.000000 4 C 1.384216 2.197580 1.418533 0.000000 5 H 2.186575 1.094273 2.880399 3.126451 0.000000 6 H 2.609365 2.274458 1.094942 2.203225 2.643565 7 H 2.240897 3.248289 2.227424 1.079622 4.186744 8 H 1.075011 2.229092 3.210416 2.236192 2.640475 9 C 3.539768 3.281300 1.484045 2.532518 4.079134 10 C 2.559988 1.481083 2.553456 2.901887 2.166901 11 O 4.424656 3.820153 2.432799 3.619343 4.474350 12 O 3.099968 2.441470 3.301869 3.338301 3.219666 13 O 4.100138 4.262211 2.338721 2.802113 5.163409 14 O 3.625829 2.307067 2.989941 3.834285 2.523239 15 C 5.501260 5.552633 3.695300 4.226268 6.443580 16 H 5.969031 6.243859 4.327898 4.616063 7.162994 17 H 5.715773 5.679774 4.092224 4.545824 6.620656 18 H 6.046260 5.913911 4.012918 4.827318 6.685789 19 C 4.878458 3.666260 4.008242 4.893489 3.960929 20 H 5.030599 4.007510 3.788190 4.739471 4.503754 21 H 5.176256 4.030145 4.678130 5.324833 4.356047 22 H 5.619830 4.302943 4.659938 5.687780 4.359249 6 7 8 9 10 6 H 0.000000 7 H 3.051149 0.000000 8 H 3.463555 2.815676 0.000000 9 C 2.161312 2.933148 4.580099 0.000000 10 C 3.009446 3.811692 3.437421 3.094140 0.000000 11 O 2.828361 4.107065 5.492722 1.208952 3.276610 12 O 4.000522 4.015661 3.886268 3.575558 1.209255 13 O 3.117613 2.662857 5.036209 1.379429 4.165081 14 O 3.103011 4.785719 4.517392 3.223271 1.379106 15 C 4.392026 3.998884 6.452378 2.410196 5.200238 16 H 5.025667 4.145734 6.825546 3.252936 6.037036 17 H 4.909781 4.354877 6.687615 2.773149 5.066259 18 H 4.484700 4.757947 7.033868 2.633496 5.553442 19 C 4.257651 5.708135 5.807944 3.724341 2.409685 20 H 4.176370 5.411978 6.044948 3.117971 2.780715 21 H 5.054804 6.094265 6.024142 4.467446 2.621724 22 H 4.680943 6.558991 6.517605 4.387224 3.250080 11 12 13 14 15 11 O 0.000000 12 O 3.745033 0.000000 13 O 2.260951 4.395416 0.000000 14 O 2.948514 2.269850 4.521784 0.000000 15 C 2.676879 5.273302 1.453226 5.379127 0.000000 16 H 3.713698 6.069718 2.000404 6.344143 1.095169 17 H 2.819085 4.915497 2.082725 5.278732 1.094305 18 H 2.537141 5.779084 2.100931 5.464805 1.094975 19 C 3.045433 2.699922 4.925430 1.453871 5.425458 20 H 2.272897 2.936553 4.191100 2.073793 4.485217 21 H 3.905489 2.484567 5.552640 2.103756 6.031270 22 H 3.566099 3.715760 5.657322 2.001420 6.101648 16 17 18 19 20 16 H 0.000000 17 H 1.815062 0.000000 18 H 1.816487 1.801813 0.000000 19 C 6.474284 5.099146 5.425896 0.000000 20 H 5.555097 4.106095 4.455811 1.096876 0.000000 21 H 7.045199 5.551583 6.163303 1.094451 1.809723 22 H 7.176110 5.854167 5.927398 1.094599 1.813686 21 22 21 H 0.000000 22 H 1.818135 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 -1.105520 2.417221 0.042578 2 6 0 -1.696419 1.208317 -0.430846 3 6 0 0.368619 0.974952 -0.742079 4 6 0 0.237984 2.093283 0.120770 5 1 0 -2.459776 1.247459 -1.213909 6 1 0 0.107810 1.029296 -1.804117 7 1 0 1.044143 2.571659 0.656353 8 1 0 -1.596048 3.372410 0.094015 9 6 0 1.294185 -0.141947 -0.428627 10 6 0 -1.700850 -0.054361 0.343255 11 8 0 1.155783 -1.324611 -0.637711 12 8 0 -1.689843 -0.233999 1.539041 13 8 0 2.439281 0.359789 0.154329 14 8 0 -1.782628 -1.093533 -0.559722 15 6 0 3.467581 -0.605591 0.504340 16 1 0 4.321991 0.035016 0.747239 17 1 0 3.130001 -1.184030 1.369761 18 1 0 3.675329 -1.263811 -0.345693 19 6 0 -1.613019 -2.434315 -0.023740 20 1 0 -0.547515 -2.580098 0.192101 21 1 0 -2.223503 -2.567880 0.874754 22 1 0 -1.948544 -3.066547 -0.851903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673222 0.8011789 0.5740721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2646506745 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996853 0.014621 0.010593 -0.077190 Ang= 9.09 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) = -0.148425084621 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9963 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 0.004232359 0.002218144 -0.007155801 2 6 0.000104418 -0.003742561 0.001677339 3 6 0.000464421 0.002763980 -0.000558023 4 6 -0.011258039 -0.008281457 -0.001242736 5 1 -0.000018767 0.000434075 -0.000822403 6 1 0.000986251 0.001147986 -0.000797046 7 1 0.002631075 0.002756367 0.004013513 8 1 0.000311096 0.000447189 0.004040686 9 6 -0.000779278 -0.000135503 -0.000222404 10 6 0.002744535 0.002794138 0.002285242 11 8 -0.001502296 0.000567369 0.000275234 12 8 -0.001372633 -0.000357246 -0.001635318 13 8 -0.000253295 -0.000011347 -0.000534928 14 8 0.002176411 -0.000955788 0.000465023 15 6 -0.000101491 -0.000007806 0.000344580 16 1 0.000030208 0.000064413 0.000003496 17 1 0.000079766 -0.000019660 0.000091370 18 1 0.000006742 -0.000069305 0.000003506 19 6 0.002471438 0.000062235 0.000332333 20 1 -0.000841609 0.000371968 -0.000467216 21 1 -0.000027180 -0.000039028 -0.000151144 22 1 -0.000084134 -0.000008163 0.000054696 ------------------------------------------------------------------- Cartesian Forces: Max 0.011258039 RMS 0.002428434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020756504 RMS 0.003672638 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13638 0.00001 0.00041 0.00100 0.00639 Eigenvalues --- 0.00963 0.01155 0.01498 0.01517 0.02817 Eigenvalues --- 0.03410 0.04824 0.05087 0.06003 0.06017 Eigenvalues --- 0.06041 0.06047 0.07295 0.08745 0.08884 Eigenvalues --- 0.09410 0.09753 0.11370 0.11406 0.12530 Eigenvalues --- 0.13177 0.13677 0.14094 0.14294 0.14358 Eigenvalues --- 0.14883 0.14902 0.15210 0.16092 0.17144 Eigenvalues --- 0.18026 0.21507 0.21760 0.24800 0.25876 Eigenvalues --- 0.25890 0.26269 0.26287 0.26806 0.27065 Eigenvalues --- 0.27672 0.27696 0.28169 0.30728 0.36084 Eigenvalues --- 0.36487 0.39516 0.40472 0.49357 0.50764 Eigenvalues --- 0.51410 0.53832 0.81363 0.91217 0.91549 Eigenvectors required to have negative eigenvalues: D2 D4 D13 A1 A10 1 0.37130 0.35611 0.34814 -0.32267 -0.29076 D14 A3 R6 A11 D9 1 0.27324 0.17776 0.17487 0.17419 -0.16739 RFO step: Lambda0=9.266031525D-04 Lambda=-6.31284031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21200149 RMS(Int)= 0.00916546 Iteration 2 RMS(Cart)= 0.01815463 RMS(Int)= 0.00047480 Iteration 3 RMS(Cart)= 0.00023466 RMS(Int)= 0.00047010 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69559 0.00207 0.00000 -0.00108 -0.00108 2.69451 R2 2.61579 0.00705 0.00000 -0.00529 -0.00529 2.61050 R3 2.03148 0.00011 0.00000 0.00287 0.00287 2.03435 R4 2.06788 0.00041 0.00000 0.00278 0.00278 2.07065 R5 2.79884 0.00373 0.00000 0.00433 0.00433 2.80317 R6 2.68064 0.00376 0.00000 0.01815 0.01815 2.69878 R7 2.06914 0.00068 0.00000 0.00012 0.00012 2.06926 R8 2.80444 0.00105 0.00000 0.00163 0.00163 2.80607 R9 2.04019 -0.00027 0.00000 -0.00264 -0.00264 2.03755 R10 2.28459 -0.00032 0.00000 -0.00132 -0.00132 2.28327 R11 2.60674 0.00017 0.00000 0.00198 0.00198 2.60872 R12 2.28516 -0.00178 0.00000 -0.00155 -0.00155 2.28361 R13 2.60613 0.00070 0.00000 0.00054 0.00054 2.60667 R14 2.74620 0.00004 0.00000 0.00017 0.00017 2.74637 R15 2.74742 0.00070 0.00000 0.00063 0.00063 2.74805 R16 2.06957 -0.00004 0.00000 -0.00051 -0.00051 2.06906 R17 2.06794 0.00010 0.00000 0.00062 0.00062 2.06855 R18 2.06920 -0.00004 0.00000 -0.00004 -0.00004 2.06916 R19 2.07280 0.00081 0.00000 0.00111 0.00111 2.07391 R20 2.06821 -0.00014 0.00000 -0.00031 -0.00031 2.06790 R21 2.06849 -0.00009 0.00000 -0.00016 -0.00016 2.06833 A1 1.79515 0.02076 0.00000 0.02640 0.02565 1.82080 A2 2.18939 -0.00891 0.00000 0.00061 -0.00010 2.18929 A3 2.27590 -0.01098 0.00000 -0.01276 -0.01357 2.26234 A4 2.08997 -0.00286 0.00000 -0.00921 -0.00932 2.08065 A5 2.15351 0.00485 0.00000 0.00831 0.00820 2.16171 A6 1.98496 -0.00277 0.00000 -0.00798 -0.00810 1.97686 A7 2.12813 0.00382 0.00000 0.00671 0.00668 2.13481 A8 2.12033 -0.00518 0.00000 -0.01405 -0.01408 2.10625 A9 1.97227 0.00061 0.00000 0.00318 0.00316 1.97543 A10 1.81267 0.01031 0.00000 -0.01315 -0.01545 1.79722 A11 2.27716 -0.00549 0.00000 0.01134 0.00902 2.28617 A12 2.19236 -0.00472 0.00000 0.00705 0.00476 2.19713 A13 2.25018 0.00248 0.00000 0.00673 0.00672 2.25690 A14 1.91054 -0.00144 0.00000 -0.00561 -0.00562 1.90493 A15 2.12227 -0.00103 0.00000 -0.00124 -0.00125 2.12102 A16 2.26980 -0.00086 0.00000 -0.00167 -0.00187 2.26793 A17 1.87587 0.00053 0.00000 0.00001 -0.00020 1.87567 A18 2.13657 0.00017 0.00000 0.00012 -0.00009 2.13647 A19 2.03483 0.00030 0.00000 -0.00082 -0.00082 2.03401 A20 2.03376 0.00199 0.00000 0.00379 0.00379 2.03755 A21 1.78942 0.00012 0.00000 0.00070 0.00070 1.79012 A22 1.90004 -0.00011 0.00000 -0.00073 -0.00073 1.89932 A23 1.92475 -0.00008 0.00000 -0.00088 -0.00088 1.92387 A24 1.95461 0.00000 0.00000 0.00099 0.00099 1.95560 A25 1.95604 0.00000 0.00000 0.00030 0.00030 1.95634 A26 1.93340 0.00006 0.00000 -0.00038 -0.00038 1.93302 A27 1.88435 -0.00042 0.00000 -0.00138 -0.00138 1.88297 A28 1.92850 0.00016 0.00000 0.00074 0.00074 1.92924 A29 1.79054 -0.00007 0.00000 0.00010 0.00010 1.79064 A30 1.94344 0.00045 0.00000 0.00115 0.00115 1.94459 A31 1.94967 -0.00022 0.00000 -0.00079 -0.00079 1.94888 A32 1.96022 0.00004 0.00000 0.00004 0.00004 1.96026 D1 -2.38491 -0.00191 0.00000 0.00910 0.00888 -2.37603 D2 1.12831 0.00126 0.00000 0.03996 0.03970 1.16801 D3 0.54851 0.00118 0.00000 0.07209 0.07235 0.62086 D4 -2.22145 0.00435 0.00000 0.10294 0.10317 -2.11828 D5 0.36216 0.00131 0.00000 -0.00785 -0.00811 0.35405 D6 -2.82622 0.00359 0.00000 0.11540 0.11531 -2.71091 D7 -2.55650 -0.00269 0.00000 -0.07802 -0.07793 -2.63442 D8 0.53831 -0.00041 0.00000 0.04524 0.04549 0.58380 D9 0.50245 -0.00284 0.00000 -0.18629 -0.18631 0.31615 D10 -2.68600 -0.00656 0.00000 -0.22429 -0.22428 -2.91028 D11 -2.28754 0.00030 0.00000 -0.15661 -0.15662 -2.44416 D12 0.80720 -0.00343 0.00000 -0.19461 -0.19459 0.61260 D13 1.02987 0.00015 0.00000 0.01211 0.01195 1.04182 D14 -2.06794 -0.00193 0.00000 -0.10341 -0.10322 -2.17117 D15 -2.51014 -0.00198 0.00000 0.00005 -0.00014 -2.51028 D16 0.67523 -0.00406 0.00000 -0.11547 -0.11530 0.55992 D17 2.51585 0.00072 0.00000 -0.00151 -0.00151 2.51434 D18 -0.64723 0.00066 0.00000 -0.00826 -0.00828 -0.65551 D19 -0.99154 -0.00040 0.00000 -0.01140 -0.01138 -1.00292 D20 2.12857 -0.00046 0.00000 -0.01816 -0.01815 2.11042 D21 -3.12298 -0.00052 0.00000 -0.01570 -0.01571 -3.13869 D22 -0.00101 -0.00053 0.00000 -0.02174 -0.02173 -0.02274 D23 2.99620 0.00280 0.00000 0.05918 0.05920 3.05539 D24 -0.18788 -0.00062 0.00000 0.02467 0.02466 -0.16322 D25 2.95034 0.00001 0.00000 0.01281 0.01281 2.96315 D26 -1.25994 0.00002 0.00000 0.01398 0.01398 -1.24596 D27 0.86460 -0.00002 0.00000 0.01248 0.01248 0.87709 D28 -1.30442 -0.00058 0.00000 -0.03020 -0.03020 -1.33462 D29 0.82474 -0.00020 0.00000 -0.02921 -0.02921 0.79553 D30 2.91773 -0.00012 0.00000 -0.02876 -0.02876 2.88897 Item Value Threshold Converged? Maximum Force 0.020757 0.000450 NO RMS Force 0.003673 0.000300 NO Maximum Displacement 0.949764 0.001800 NO RMS Displacement 0.221259 0.001200 NO Predicted change in Energy=-3.366505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989087 0.133122 -0.204334 2 6 0 -0.014355 0.985971 -0.800702 3 6 0 -1.880174 1.923584 -1.117494 4 6 0 -2.130948 0.908321 -0.144907 5 1 0 0.640982 0.584812 -1.581891 6 1 0 -1.700750 1.691952 -2.172572 7 1 0 -2.989881 0.853592 0.504558 8 1 0 -0.860834 -0.916748 -0.003719 9 6 0 -2.344053 3.316598 -0.895492 10 6 0 0.527555 2.203641 -0.149538 11 8 0 -1.812964 4.358057 -1.200755 12 8 0 0.512088 2.534124 1.012725 13 8 0 -3.576932 3.289746 -0.275004 14 8 0 1.199127 2.925176 -1.114474 15 6 0 -4.185427 4.576974 0.016393 16 1 0 -5.200366 4.297921 0.317785 17 1 0 -3.631116 5.053273 0.831313 18 1 0 -4.180512 5.209152 -0.877615 19 6 0 1.720789 4.222926 -0.716448 20 1 0 0.880014 4.927325 -0.679721 21 1 0 2.226109 4.153049 0.251659 22 1 0 2.412757 4.461795 -1.530134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425871 0.000000 3 C 2.198557 2.112050 0.000000 4 C 1.381417 2.217219 1.428135 0.000000 5 H 2.181470 1.095742 2.892093 3.138977 0.000000 6 H 2.609670 2.285687 1.095006 2.215981 2.656761 7 H 2.241602 3.251919 2.237719 1.078224 4.196269 8 H 1.076532 2.229808 3.216680 2.228004 2.645894 9 C 3.528194 3.296710 1.484909 2.531519 4.104172 10 C 2.567149 1.483375 2.610081 2.957281 2.164511 11 O 4.418338 3.842655 2.436823 3.621686 4.517133 12 O 3.082137 2.441811 3.260906 3.311946 3.247839 13 O 4.082427 4.275007 2.335632 2.789082 5.178361 14 O 3.662267 2.309006 3.238099 4.012127 2.450980 15 C 5.478424 5.564242 3.693287 4.207839 6.464216 16 H 5.945841 6.254177 4.326797 4.596172 7.177555 17 H 5.679856 5.682198 4.081495 4.514879 6.636378 18 H 6.033621 5.932793 4.017966 4.820240 6.717688 19 C 4.932767 3.673650 4.291240 5.113623 3.892409 20 H 5.167583 4.043366 4.102772 5.050179 4.441674 21 H 5.167710 4.019643 4.868948 5.446969 4.313566 22 H 5.662835 4.301662 5.004202 5.932224 4.262964 6 7 8 9 10 6 H 0.000000 7 H 3.087351 0.000000 8 H 3.494954 2.815189 0.000000 9 C 2.164312 2.905793 4.573447 0.000000 10 C 3.052840 3.823980 3.418437 3.168793 0.000000 11 O 2.839918 4.071179 5.492086 1.208254 3.350312 12 O 3.968883 3.917423 3.850531 3.522939 1.208435 13 O 3.110268 2.624346 5.014517 1.380477 4.247608 14 O 3.324109 4.945757 4.498621 3.571454 1.379392 15 C 4.391872 3.940965 6.421394 2.410548 5.279435 16 H 5.023968 4.096892 6.791736 3.254775 6.116655 17 H 4.903888 4.260900 6.634221 2.766664 5.135856 18 H 4.494088 4.722172 7.022151 2.637170 5.632857 19 C 4.498117 5.918925 5.795602 4.168504 2.413029 20 H 4.399612 5.742291 6.135203 3.610486 2.797101 21 H 5.230117 6.177129 5.941151 4.785602 2.616532 22 H 5.000570 6.807906 6.478816 4.933709 3.249506 11 12 13 14 15 11 O 0.000000 12 O 3.692167 0.000000 13 O 2.260506 4.353079 0.000000 14 O 3.336658 2.269344 4.862958 0.000000 15 C 2.675436 5.218483 1.453318 5.744625 0.000000 16 H 3.712691 6.018808 2.000838 6.699948 1.094901 17 H 2.813948 4.852336 2.082523 5.625490 1.094631 18 H 2.536546 5.722732 2.100373 5.849202 1.094953 19 C 3.569345 2.702416 5.397364 1.454205 5.962030 20 H 2.801370 2.954176 4.765483 2.073510 5.125038 21 H 4.297167 2.477500 5.890496 2.104445 6.429841 22 H 4.239807 3.714107 6.231004 2.001717 6.777982 16 17 18 19 20 16 H 0.000000 17 H 1.815713 0.000000 18 H 1.816431 1.801824 0.000000 19 C 6.998403 5.632755 5.985313 0.000000 20 H 6.193722 4.759137 5.072230 1.097465 0.000000 21 H 7.428182 5.954283 6.590554 1.094287 1.810785 22 H 7.835897 6.515725 6.667497 1.094514 1.813620 21 22 21 H 0.000000 22 H 1.817952 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 -0.760041 2.487252 0.060466 2 6 0 -1.492622 1.363615 -0.423137 3 6 0 0.545076 0.914575 -0.750092 4 6 0 0.545423 2.040628 0.128301 5 1 0 -2.247989 1.512998 -1.202724 6 1 0 0.286793 0.999668 -1.810793 7 1 0 1.375427 2.370984 0.732060 8 1 0 -1.152656 3.481939 0.184456 9 6 0 1.360949 -0.287167 -0.441674 10 6 0 -1.683128 0.108709 0.344535 11 8 0 1.112534 -1.452732 -0.640741 12 8 0 -1.554822 -0.104453 1.527080 13 8 0 2.558461 0.110197 0.118491 14 8 0 -2.165968 -0.842441 -0.530053 15 6 0 3.487980 -0.946458 0.481265 16 1 0 4.401944 -0.390246 0.713872 17 1 0 3.096190 -1.476903 1.354961 18 1 0 3.626966 -1.633689 -0.359759 19 6 0 -2.322008 -2.191166 -0.009183 20 1 0 -1.326124 -2.649206 0.044148 21 1 0 -2.805219 -2.170090 0.972410 22 1 0 -2.946737 -2.669959 -0.769730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950083 0.7336729 0.5421860 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 425.8098444569 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997729 -0.002314 -0.007197 0.066928 Ang= -7.72 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) = -0.150797064402 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004513389 -0.002428552 -0.001349534 2 6 -0.001506639 -0.000778872 0.000851062 3 6 -0.000594651 -0.001805617 0.003507249 4 6 -0.002625635 0.004453138 -0.003916773 5 1 -0.000373549 0.000635296 -0.000953872 6 1 0.000325694 0.000632918 0.000148815 7 1 0.000638953 0.000449441 0.000581110 8 1 0.000374807 0.000228999 0.001285787 9 6 -0.000477164 -0.000008014 -0.000163259 10 6 0.000782613 -0.001678036 0.000583800 11 8 0.001000266 -0.000474510 -0.000060757 12 8 -0.001578025 0.001081431 -0.000373963 13 8 -0.000112719 -0.000036006 -0.000128734 14 8 0.000074455 -0.000017607 -0.000321173 15 6 0.000068884 0.000003010 0.000204127 16 1 0.000009538 0.000006463 0.000016245 17 1 -0.000016688 -0.000005313 0.000026752 18 1 -0.000000514 -0.000028391 -0.000001924 19 6 -0.000534809 -0.000041205 -0.000314916 20 1 -0.000030088 -0.000211306 0.000176198 21 1 -0.000103819 0.000067611 0.000108580 22 1 0.000165703 -0.000044877 0.000095178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513389 RMS 0.001256598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004854237 RMS 0.001201597 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13690 0.00003 0.00041 0.00080 0.00502 Eigenvalues --- 0.00732 0.01154 0.01497 0.01595 0.02833 Eigenvalues --- 0.03418 0.04883 0.05202 0.06003 0.06017 Eigenvalues --- 0.06041 0.06050 0.07292 0.08776 0.08973 Eigenvalues --- 0.09440 0.09790 0.11370 0.11406 0.12603 Eigenvalues --- 0.13205 0.13678 0.14103 0.14297 0.14357 Eigenvalues --- 0.14884 0.14902 0.15351 0.16093 0.17150 Eigenvalues --- 0.18023 0.21513 0.21764 0.24871 0.25876 Eigenvalues --- 0.25891 0.26269 0.26288 0.26812 0.27081 Eigenvalues --- 0.27672 0.27697 0.28181 0.30805 0.36080 Eigenvalues --- 0.36486 0.39517 0.40516 0.49373 0.50763 Eigenvalues --- 0.51427 0.54369 0.81380 0.91217 0.91550 Eigenvectors required to have negative eigenvalues: D2 D4 D13 A1 A10 1 0.36992 0.35516 0.34731 -0.32516 -0.29299 D14 A3 R6 D9 A11 1 0.27141 0.17998 0.17232 -0.17193 0.17031 RFO step: Lambda0=1.635718094D-06 Lambda=-2.19635240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17016704 RMS(Int)= 0.01237931 Iteration 2 RMS(Cart)= 0.02678236 RMS(Int)= 0.00087347 Iteration 3 RMS(Cart)= 0.00027735 RMS(Int)= 0.00085991 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00085991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69451 -0.00265 0.00000 -0.00337 -0.00337 2.69114 R2 2.61050 0.00327 0.00000 0.01910 0.01910 2.62960 R3 2.03435 0.00006 0.00000 -0.00527 -0.00527 2.02908 R4 2.07065 0.00022 0.00000 -0.00148 -0.00148 2.06917 R5 2.80317 -0.00116 0.00000 -0.00387 -0.00387 2.79930 R6 2.69878 -0.00360 0.00000 -0.03510 -0.03510 2.66369 R7 2.06926 -0.00022 0.00000 0.00759 0.00759 2.07685 R8 2.80607 -0.00067 0.00000 -0.00056 -0.00056 2.80551 R9 2.03755 -0.00018 0.00000 0.00437 0.00437 2.04192 R10 2.28327 0.00005 0.00000 0.00268 0.00268 2.28595 R11 2.60872 0.00010 0.00000 -0.00865 -0.00865 2.60007 R12 2.28361 -0.00004 0.00000 0.00202 0.00202 2.28563 R13 2.60667 -0.00016 0.00000 0.00265 0.00265 2.60932 R14 2.74637 0.00000 0.00000 0.00172 0.00172 2.74810 R15 2.74805 -0.00037 0.00000 -0.00078 -0.00078 2.74727 R16 2.06906 -0.00001 0.00000 -0.00014 -0.00014 2.06893 R17 2.06855 0.00001 0.00000 0.00077 0.00077 2.06932 R18 2.06916 -0.00001 0.00000 -0.00019 -0.00019 2.06897 R19 2.07391 -0.00011 0.00000 -0.00153 -0.00153 2.07238 R20 2.06790 0.00004 0.00000 0.00218 0.00218 2.07008 R21 2.06833 0.00002 0.00000 -0.00091 -0.00091 2.06743 A1 1.82080 -0.00485 0.00000 -0.03045 -0.03186 1.78894 A2 2.18929 0.00224 0.00000 0.02858 0.02718 2.21647 A3 2.26234 0.00271 0.00000 0.01540 0.01397 2.27631 A4 2.08065 0.00118 0.00000 0.02721 0.02658 2.10724 A5 2.16171 -0.00212 0.00000 -0.03077 -0.03139 2.13032 A6 1.97686 0.00128 0.00000 0.02702 0.02636 2.00322 A7 2.13481 0.00040 0.00000 -0.00153 -0.00190 2.13290 A8 2.10625 0.00056 0.00000 0.04709 0.04666 2.15291 A9 1.97543 -0.00060 0.00000 -0.02806 -0.02856 1.94687 A10 1.79722 -0.00142 0.00000 0.02783 0.02393 1.82115 A11 2.28617 0.00053 0.00000 -0.02880 -0.03248 2.25369 A12 2.19713 0.00073 0.00000 -0.01025 -0.01437 2.18275 A13 2.25690 -0.00146 0.00000 -0.03566 -0.03566 2.22124 A14 1.90493 0.00058 0.00000 0.02004 0.02003 1.92496 A15 2.12102 0.00089 0.00000 0.01572 0.01572 2.13674 A16 2.26793 0.00041 0.00000 0.01403 0.01297 2.28090 A17 1.87567 -0.00020 0.00000 -0.00280 -0.00386 1.87180 A18 2.13647 -0.00008 0.00000 -0.00493 -0.00599 2.13048 A19 2.03401 0.00016 0.00000 -0.00019 -0.00019 2.03382 A20 2.03755 -0.00108 0.00000 -0.01001 -0.01001 2.02753 A21 1.79012 0.00001 0.00000 -0.00001 -0.00001 1.79011 A22 1.89932 0.00001 0.00000 -0.00426 -0.00426 1.89505 A23 1.92387 -0.00003 0.00000 0.00085 0.00085 1.92472 A24 1.95560 -0.00003 0.00000 -0.00062 -0.00062 1.95498 A25 1.95634 0.00001 0.00000 0.00084 0.00084 1.95718 A26 1.93302 0.00003 0.00000 0.00278 0.00278 1.93579 A27 1.88297 -0.00024 0.00000 -0.00496 -0.00497 1.87800 A28 1.92924 0.00000 0.00000 0.00207 0.00206 1.93130 A29 1.79064 0.00018 0.00000 0.00557 0.00557 1.79620 A30 1.94459 -0.00014 0.00000 -0.00860 -0.00861 1.93598 A31 1.94888 0.00024 0.00000 0.01036 0.01036 1.95924 A32 1.96026 -0.00003 0.00000 -0.00336 -0.00337 1.95689 D1 -2.37603 -0.00078 0.00000 0.04576 0.04564 -2.33039 D2 1.16801 -0.00209 0.00000 -0.03160 -0.03190 1.13611 D3 0.62086 0.00004 0.00000 0.13651 0.13681 0.75768 D4 -2.11828 -0.00128 0.00000 0.05915 0.05927 -2.05901 D5 0.35405 -0.00192 0.00000 -0.02645 -0.02579 0.32826 D6 -2.71091 0.00049 0.00000 0.13413 0.13314 -2.57777 D7 -2.63442 -0.00269 0.00000 -0.12373 -0.12274 -2.75717 D8 0.58380 -0.00027 0.00000 0.03684 0.03618 0.61999 D9 0.31615 -0.00093 0.00000 -0.18400 -0.18419 0.13196 D10 -2.91028 0.00091 0.00000 -0.09902 -0.09884 -3.00912 D11 -2.44416 -0.00221 0.00000 -0.25830 -0.25848 -2.70263 D12 0.61260 -0.00038 0.00000 -0.17332 -0.17313 0.43947 D13 1.04182 0.00111 0.00000 -0.01777 -0.01754 1.02428 D14 -2.17117 -0.00114 0.00000 -0.16858 -0.16919 -2.34036 D15 -2.51028 0.00202 0.00000 0.02764 0.02826 -2.48202 D16 0.55992 -0.00023 0.00000 -0.12316 -0.12339 0.43653 D17 2.51434 -0.00090 0.00000 0.11929 0.11947 2.63380 D18 -0.65551 -0.00035 0.00000 0.12380 0.12392 -0.53158 D19 -1.00292 0.00013 0.00000 0.16480 0.16468 -0.83824 D20 2.11042 0.00067 0.00000 0.16931 0.16914 2.27956 D21 -3.13869 -0.00051 0.00000 -0.05140 -0.05145 3.09304 D22 -0.02274 -0.00007 0.00000 -0.04830 -0.04824 -0.07098 D23 3.05539 -0.00142 0.00000 -0.09571 -0.09532 2.96008 D24 -0.16322 0.00028 0.00000 -0.01743 -0.01783 -0.18106 D25 2.96315 0.00001 0.00000 -0.00913 -0.00913 2.95402 D26 -1.24596 -0.00002 0.00000 -0.01173 -0.01172 -1.25768 D27 0.87709 0.00001 0.00000 -0.01050 -0.01050 0.86659 D28 -1.33462 0.00011 0.00000 -0.01239 -0.01239 -1.34701 D29 0.79553 -0.00021 0.00000 -0.02490 -0.02490 0.77063 D30 2.88897 -0.00015 0.00000 -0.02472 -0.02472 2.86425 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.732053 0.001800 NO RMS Displacement 0.188992 0.001200 NO Predicted change in Energy=-1.491452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964205 0.065085 -0.235750 2 6 0 -0.010819 0.945686 -0.821946 3 6 0 -1.867934 1.862842 -1.155762 4 6 0 -2.119644 0.840332 -0.218754 5 1 0 0.653273 0.599854 -1.620894 6 1 0 -1.638015 1.648637 -2.208901 7 1 0 -2.932551 0.837063 0.493096 8 1 0 -0.806643 -0.956185 0.055973 9 6 0 -2.309409 3.267925 -0.968924 10 6 0 0.420647 2.195148 -0.153357 11 8 0 -1.779022 4.265888 -1.400274 12 8 0 0.187149 2.617045 0.955871 13 8 0 -3.471049 3.309224 -0.232726 14 8 0 1.205282 2.890408 -1.051996 15 6 0 -3.991926 4.629204 0.085275 16 1 0 -4.986906 4.403335 0.482324 17 1 0 -3.343558 5.087788 0.839215 18 1 0 -4.038430 5.246463 -0.817792 19 6 0 1.543190 4.256070 -0.685526 20 1 0 0.661445 4.878986 -0.878284 21 1 0 1.838723 4.311630 0.367830 22 1 0 2.372423 4.491932 -1.359065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424089 0.000000 3 C 2.212483 2.097972 0.000000 4 C 1.391523 2.195924 1.409563 0.000000 5 H 2.195640 1.094959 2.857966 3.116551 0.000000 6 H 2.618202 2.250677 1.099021 2.201365 2.587604 7 H 2.236416 3.205878 2.214580 1.080537 4.169335 8 H 1.073741 2.240802 3.246776 2.242079 2.713761 9 C 3.550395 3.270766 1.484610 2.547936 4.039944 10 C 2.542001 1.481327 2.520485 2.879736 2.180079 11 O 4.434726 3.805883 2.417090 3.639567 4.405057 12 O 3.042709 2.448115 3.041576 3.139705 3.305457 13 O 4.099844 4.231629 2.348190 2.814591 5.126181 14 O 3.654502 2.305161 3.242117 3.994025 2.423839 15 C 5.486469 5.499142 3.701929 4.237149 6.381579 16 H 5.959712 6.198217 4.343433 4.626845 7.120506 17 H 5.660780 5.569885 4.069113 4.545124 6.493716 18 H 6.052794 5.892228 4.034126 4.842993 6.651919 19 C 4.904456 3.659535 4.193380 5.030060 3.877471 20 H 5.121448 3.990734 3.946122 4.947743 4.343099 21 H 5.123852 4.020691 4.696510 5.297420 4.374654 22 H 5.656139 4.306298 4.993404 5.900268 4.262899 6 7 8 9 10 6 H 0.000000 7 H 3.104072 0.000000 8 H 3.550484 2.815369 0.000000 9 C 2.147185 2.904290 4.599112 0.000000 10 C 2.960071 3.675083 3.388356 3.044537 0.000000 11 O 2.742947 4.083175 5.507833 1.209671 3.268227 12 O 3.779525 3.621467 3.816466 3.218894 1.209506 13 O 3.165885 2.632181 5.037472 1.375900 4.048798 14 O 3.311308 4.870852 4.480147 3.535884 1.380794 15 C 4.437107 3.958400 6.429888 2.407339 5.045034 16 H 5.103540 4.115675 6.810347 3.250271 5.875526 17 H 4.901800 4.284552 6.601441 2.765996 4.849929 18 H 4.543295 4.731195 7.048458 2.631913 5.443837 19 C 4.386279 5.754218 5.765340 3.987389 2.406389 20 H 4.182488 5.579842 6.089117 3.380785 2.790428 21 H 5.081218 5.903674 5.902973 4.481432 2.600399 22 H 4.989004 6.703083 6.464579 4.854890 3.246288 11 12 13 14 15 11 O 0.000000 12 O 3.483666 0.000000 13 O 2.267451 3.908233 0.000000 14 O 3.304438 2.267785 4.765993 0.000000 15 C 2.689944 4.719257 1.454230 5.597122 0.000000 16 H 3.722041 5.494171 2.001548 6.556392 1.094829 17 H 2.852825 4.310925 2.080530 5.394174 1.095037 18 H 2.530956 5.283487 2.101695 5.753465 1.094852 19 C 3.398243 2.686901 5.122904 1.453794 5.600971 20 H 2.569872 2.950501 4.467484 2.068907 4.758645 21 H 4.026955 2.438259 5.436835 2.106425 5.846123 22 H 4.157799 3.694530 6.067422 2.005340 6.527626 16 17 18 19 20 16 H 0.000000 17 H 1.815610 0.000000 18 H 1.816803 1.803801 0.000000 19 C 6.635338 5.186222 5.670349 0.000000 20 H 5.829354 4.362735 4.714607 1.096656 0.000000 21 H 6.827205 5.261242 6.067993 1.095439 1.805734 22 H 7.586718 6.153042 6.477757 1.094035 1.818903 21 22 21 H 0.000000 22 H 1.816456 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 -0.970344 2.470686 0.100129 2 6 0 -1.608928 1.291233 -0.378547 3 6 0 0.431683 0.993367 -0.764122 4 6 0 0.373215 2.108514 0.096052 5 1 0 -2.376942 1.347293 -1.156974 6 1 0 0.107797 1.045096 -1.813059 7 1 0 1.166320 2.423421 0.758907 8 1 0 -1.438411 3.406635 0.340615 9 6 0 1.309048 -0.179438 -0.521581 10 6 0 -1.590397 0.021979 0.384984 11 8 0 1.113917 -1.323321 -0.863281 12 8 0 -1.194155 -0.220720 1.501673 13 8 0 2.447256 0.206527 0.148205 14 8 0 -2.140206 -0.951378 -0.425495 15 6 0 3.376929 -0.850899 0.511999 16 1 0 4.259310 -0.290612 0.837778 17 1 0 2.938252 -1.435959 1.327090 18 1 0 3.587984 -1.485438 -0.354902 19 6 0 -2.006410 -2.322688 0.038319 20 1 0 -0.978300 -2.643732 -0.168021 21 1 0 -2.230706 -2.392335 1.108284 22 1 0 -2.738586 -2.859752 -0.571921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635279 0.7963534 0.5749413 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8988090146 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 -0.008646 -0.014055 -0.030693 Ang= -3.99 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) = -0.149904136494 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003045667 0.002701690 0.000091088 2 6 0.003509285 -0.001708555 -0.000349787 3 6 0.000747666 0.002648400 -0.011878914 4 6 0.000036115 -0.002008346 0.014683339 5 1 0.001119086 -0.000511500 0.001639101 6 1 -0.001487915 -0.000130142 -0.000993049 7 1 -0.002338308 -0.002889682 -0.002060747 8 1 -0.000527180 -0.000735048 -0.002589544 9 6 -0.000630653 -0.000737255 0.000763165 10 6 -0.000241265 0.003119946 -0.001607246 11 8 -0.000852320 0.001099038 0.000832571 12 8 0.001755377 -0.001009664 0.001375773 13 8 0.000593813 0.000152777 0.000017552 14 8 0.001060667 -0.000535932 0.000340429 15 6 0.000040808 -0.000029261 -0.000135535 16 1 -0.000042990 0.000007897 -0.000001472 17 1 -0.000130229 0.000034428 -0.000046704 18 1 -0.000018751 0.000053635 -0.000015482 19 6 0.001124726 0.000166149 0.000763747 20 1 -0.000639924 0.000423534 -0.000561378 21 1 0.000166264 -0.000102316 -0.000166275 22 1 -0.000198605 -0.000009793 -0.000100632 ------------------------------------------------------------------- Cartesian Forces: Max 0.014683339 RMS 0.002641825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015442431 RMS 0.003002400 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14387 -0.00327 0.00045 0.00179 0.00236 Eigenvalues --- 0.00816 0.01475 0.01506 0.02007 0.02770 Eigenvalues --- 0.03409 0.04912 0.05110 0.06003 0.06017 Eigenvalues --- 0.06041 0.06050 0.07312 0.08571 0.09024 Eigenvalues --- 0.09500 0.09777 0.11370 0.11406 0.12643 Eigenvalues --- 0.13316 0.13775 0.14134 0.14299 0.14373 Eigenvalues --- 0.14885 0.14902 0.15588 0.16327 0.17178 Eigenvalues --- 0.18042 0.21514 0.21769 0.24973 0.25876 Eigenvalues --- 0.25893 0.26270 0.26290 0.26840 0.27088 Eigenvalues --- 0.27672 0.27697 0.28210 0.30985 0.36089 Eigenvalues --- 0.36491 0.39523 0.40636 0.49380 0.50769 Eigenvalues --- 0.51432 0.55141 0.82002 0.91218 0.91565 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 A10 1 0.37703 0.34560 0.34062 -0.32525 -0.30471 D14 A3 A11 R6 R1 1 0.28224 0.17702 0.17267 0.17209 0.16296 RFO step: Lambda0=2.685368760D-04 Lambda=-4.62307148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17496902 RMS(Int)= 0.03606210 Iteration 2 RMS(Cart)= 0.06074597 RMS(Int)= 0.00407235 Iteration 3 RMS(Cart)= 0.00447647 RMS(Int)= 0.00231668 Iteration 4 RMS(Cart)= 0.00002470 RMS(Int)= 0.00231662 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00231662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69114 0.00447 0.00000 0.01310 0.01310 2.70424 R2 2.62960 0.00240 0.00000 -0.01621 -0.01621 2.61339 R3 2.02908 -0.00008 0.00000 0.00273 0.00273 2.03181 R4 2.06917 -0.00036 0.00000 -0.00221 -0.00221 2.06696 R5 2.79930 0.00263 0.00000 0.00197 0.00197 2.80127 R6 2.66369 0.00955 0.00000 0.05964 0.05964 2.72333 R7 2.07685 0.00067 0.00000 -0.00785 -0.00785 2.06900 R8 2.80551 0.00104 0.00000 -0.00054 -0.00054 2.80496 R9 2.04192 0.00041 0.00000 -0.00568 -0.00568 2.03624 R10 2.28595 0.00024 0.00000 0.00276 0.00276 2.28871 R11 2.60007 -0.00046 0.00000 -0.00325 -0.00325 2.59683 R12 2.28563 0.00057 0.00000 0.00013 0.00013 2.28577 R13 2.60932 0.00065 0.00000 0.00471 0.00471 2.61404 R14 2.74810 0.00007 0.00000 0.00100 0.00100 2.74909 R15 2.74727 0.00054 0.00000 0.00165 0.00165 2.74892 R16 2.06893 0.00004 0.00000 0.00043 0.00043 2.06936 R17 2.06932 -0.00009 0.00000 -0.00029 -0.00029 2.06903 R18 2.06897 0.00004 0.00000 -0.00063 -0.00063 2.06834 R19 2.07238 0.00085 0.00000 0.00545 0.00545 2.07783 R20 2.07008 -0.00012 0.00000 0.00210 0.00210 2.07218 R21 2.06743 -0.00009 0.00000 -0.00203 -0.00203 2.06540 A1 1.78894 0.01544 0.00000 0.03840 0.03827 1.82720 A2 2.21647 -0.00775 0.00000 -0.02660 -0.02673 2.18975 A3 2.27631 -0.00771 0.00000 -0.01339 -0.01353 2.26277 A4 2.10724 -0.00210 0.00000 -0.00631 -0.00658 2.10065 A5 2.13032 0.00450 0.00000 0.02435 0.02408 2.15440 A6 2.00322 -0.00291 0.00000 -0.00676 -0.00703 1.99619 A7 2.13290 0.00223 0.00000 0.02777 0.02781 2.16071 A8 2.15291 -0.00477 0.00000 -0.04948 -0.04945 2.10346 A9 1.94687 0.00194 0.00000 0.02429 0.02433 1.97119 A10 1.82115 0.00667 0.00000 -0.00622 -0.01828 1.80287 A11 2.25369 -0.00357 0.00000 0.02266 0.01067 2.26437 A12 2.18275 -0.00170 0.00000 0.04446 0.03233 2.21508 A13 2.22124 0.00222 0.00000 0.00217 0.00213 2.22337 A14 1.92496 -0.00084 0.00000 0.00167 0.00163 1.92659 A15 2.13674 -0.00138 0.00000 -0.00351 -0.00355 2.13319 A16 2.28090 -0.00007 0.00000 0.00941 0.00939 2.29029 A17 1.87180 -0.00013 0.00000 -0.01045 -0.01046 1.86134 A18 2.13048 0.00021 0.00000 0.00103 0.00102 2.13150 A19 2.03382 0.00008 0.00000 -0.00149 -0.00149 2.03233 A20 2.02753 0.00126 0.00000 0.00313 0.00313 2.03067 A21 1.79011 -0.00002 0.00000 -0.00344 -0.00344 1.78667 A22 1.89505 0.00016 0.00000 0.00673 0.00673 1.90179 A23 1.92472 0.00003 0.00000 -0.00443 -0.00444 1.92028 A24 1.95498 -0.00006 0.00000 -0.00111 -0.00111 1.95387 A25 1.95718 -0.00005 0.00000 0.00077 0.00076 1.95794 A26 1.93579 -0.00006 0.00000 0.00127 0.00127 1.93706 A27 1.87800 -0.00020 0.00000 -0.02836 -0.02833 1.84967 A28 1.93130 0.00009 0.00000 0.01363 0.01363 1.94493 A29 1.79620 -0.00019 0.00000 0.00924 0.00922 1.80542 A30 1.93598 0.00039 0.00000 0.00476 0.00480 1.94078 A31 1.95924 -0.00021 0.00000 0.00485 0.00487 1.96412 A32 1.95689 0.00006 0.00000 -0.00471 -0.00478 1.95212 D1 -2.33039 -0.00008 0.00000 0.04677 0.04672 -2.28367 D2 1.13611 0.00236 0.00000 0.00604 0.00597 1.14209 D3 0.75768 -0.00047 0.00000 0.01791 0.01798 0.77566 D4 -2.05901 0.00197 0.00000 -0.02282 -0.02276 -2.08177 D5 0.32826 0.00547 0.00000 0.03536 0.03416 0.36242 D6 -2.57777 -0.00093 0.00000 -0.24544 -0.24435 -2.82211 D7 -2.75717 0.00583 0.00000 0.06613 0.06503 -2.69214 D8 0.61999 -0.00057 0.00000 -0.21468 -0.21348 0.40651 D9 0.13196 0.00042 0.00000 -0.14750 -0.14748 -0.01552 D10 -3.00912 -0.00242 0.00000 -0.13734 -0.13730 3.13676 D11 -2.70263 0.00269 0.00000 -0.18563 -0.18567 -2.88831 D12 0.43947 -0.00015 0.00000 -0.17547 -0.17549 0.26398 D13 1.02428 -0.00176 0.00000 -0.00894 -0.00989 1.01438 D14 -2.34036 0.00390 0.00000 0.25352 0.25445 -2.08591 D15 -2.48202 -0.00344 0.00000 0.00504 0.00411 -2.47791 D16 0.43653 0.00222 0.00000 0.26750 0.26845 0.70498 D17 2.63380 0.00054 0.00000 -0.04477 -0.04476 2.58904 D18 -0.53158 0.00052 0.00000 -0.02904 -0.02901 -0.56060 D19 -0.83824 -0.00075 0.00000 -0.02949 -0.02952 -0.86776 D20 2.27956 -0.00077 0.00000 -0.01376 -0.01377 2.26579 D21 3.09304 0.00033 0.00000 -0.05492 -0.05490 3.03814 D22 -0.07098 0.00037 0.00000 -0.04000 -0.04002 -0.11100 D23 2.96008 0.00141 0.00000 -0.18301 -0.18299 2.77709 D24 -0.18106 -0.00113 0.00000 -0.17392 -0.17395 -0.35501 D25 2.95402 -0.00004 0.00000 0.10242 0.10243 3.05645 D26 -1.25768 -0.00005 0.00000 0.10236 0.10236 -1.15532 D27 0.86659 0.00001 0.00000 0.10548 0.10547 0.97206 D28 -1.34701 -0.00026 0.00000 -0.23063 -0.23061 -1.57762 D29 0.77063 0.00015 0.00000 -0.23460 -0.23469 0.53594 D30 2.86425 0.00016 0.00000 -0.22831 -0.22824 2.63602 Item Value Threshold Converged? Maximum Force 0.015442 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 1.052278 0.001800 NO RMS Displacement 0.217065 0.001200 NO Predicted change in Energy=-3.570444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986185 0.122436 -0.225184 2 6 0 0.000800 0.995584 -0.783122 3 6 0 -1.893162 1.900508 -1.185395 4 6 0 -2.148435 0.871736 -0.209021 5 1 0 0.645566 0.652494 -1.597335 6 1 0 -1.648237 1.698471 -2.233216 7 1 0 -3.056177 0.722996 0.352184 8 1 0 -0.832212 -0.910432 0.030751 9 6 0 -2.367772 3.288637 -0.959443 10 6 0 0.464391 2.236003 -0.116893 11 8 0 -1.844935 4.314805 -1.334221 12 8 0 0.139529 2.747839 0.929799 13 8 0 -3.540915 3.282901 -0.243845 14 8 0 1.414610 2.801018 -0.948353 15 6 0 -4.054923 4.580028 0.167951 16 1 0 -5.013970 4.317426 0.626668 17 1 0 -3.363069 5.023569 0.891398 18 1 0 -4.178228 5.228635 -0.705020 19 6 0 1.672513 4.220598 -0.763063 20 1 0 0.977784 4.744687 -1.435126 21 1 0 1.519340 4.522961 0.279788 22 1 0 2.715712 4.331461 -1.069668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431022 0.000000 3 C 2.214983 2.137242 0.000000 4 C 1.382944 2.228035 1.441125 0.000000 5 H 2.196900 1.093789 2.858736 3.127606 0.000000 6 H 2.637118 2.305677 1.094868 2.243001 2.599989 7 H 2.231343 3.272359 2.259046 1.077530 4.184315 8 H 1.075188 2.233652 3.241297 2.228465 2.697634 9 C 3.531677 3.301411 1.484322 2.540207 4.054178 10 C 2.565747 1.482368 2.610039 2.948994 2.175323 11 O 4.420788 3.837665 2.419361 3.634957 4.436704 12 O 3.081227 2.454331 3.053498 3.170403 3.321588 13 O 4.063930 4.250457 2.347897 2.784588 5.126168 14 O 3.669004 2.299076 3.436344 4.118741 2.372501 15 C 5.426033 5.495605 3.699269 4.186674 6.374665 16 H 5.877639 6.178192 4.343329 4.558777 7.099877 17 H 5.560344 5.508565 4.028301 4.463628 6.431892 18 H 6.040914 5.948873 4.065553 4.832043 6.708672 19 C 4.914561 3.632593 4.274952 5.110917 3.805521 20 H 5.165882 3.928788 4.048956 5.126043 4.108859 21 H 5.088936 3.984736 4.546338 5.198360 4.389486 22 H 5.668605 4.310560 5.211971 6.030782 4.254261 6 7 8 9 10 6 H 0.000000 7 H 3.101313 0.000000 8 H 3.549341 2.778026 0.000000 9 C 2.160754 2.962563 4.579368 0.000000 10 C 3.038249 3.860521 3.406322 3.136730 0.000000 11 O 2.773461 4.148754 5.494712 1.211131 3.337108 12 O 3.781792 3.827031 3.890439 3.185633 1.209577 13 O 3.170212 2.672702 4.999652 1.374182 4.141810 14 O 3.499645 5.098775 4.447664 3.813700 1.383288 15 C 4.456581 3.988500 6.367876 2.405242 5.098999 16 H 5.134785 4.102221 6.721065 3.252155 5.907423 17 H 4.874437 4.345096 6.508327 2.725109 4.841139 18 H 4.604161 4.762086 7.030315 2.665722 5.554786 19 C 4.421521 5.986443 5.764655 4.151026 2.411578 20 H 4.100288 5.970035 6.115983 3.679551 2.880070 21 H 4.932187 5.948136 5.925671 4.262497 2.549598 22 H 5.227861 6.953948 6.424650 5.190515 3.219810 11 12 13 14 15 11 O 0.000000 12 O 3.394005 0.000000 13 O 2.264971 3.899924 0.000000 14 O 3.614565 2.270708 5.028496 0.000000 15 C 2.685314 4.640125 1.454757 5.858908 0.000000 16 H 3.726644 5.395743 1.999481 6.790200 1.095057 17 H 2.785760 4.177154 2.085745 5.581275 1.094882 18 H 2.583648 5.241184 2.098745 6.101833 1.094520 19 C 3.564763 2.717505 5.322470 1.454666 5.813733 20 H 2.857047 3.206703 4.896387 2.050759 5.284421 21 H 3.737204 2.340395 5.236231 2.117637 5.575677 22 H 4.568344 3.625251 6.397409 2.012421 6.887307 16 17 18 19 20 16 H 0.000000 17 H 1.814992 0.000000 18 H 1.817184 1.804186 0.000000 19 C 6.830064 5.360885 5.937228 0.000000 20 H 6.350957 4.932899 5.229887 1.099539 0.000000 21 H 6.545739 4.945967 5.824955 1.096550 1.812008 22 H 7.913643 6.424669 6.961631 1.092961 1.823379 21 22 21 H 0.000000 22 H 1.813563 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 -0.763498 2.494036 0.123168 2 6 0 -1.518811 1.365507 -0.328217 3 6 0 0.522134 0.947873 -0.805638 4 6 0 0.551714 2.067077 0.101748 5 1 0 -2.269183 1.481634 -1.115511 6 1 0 0.182498 1.014721 -1.844346 7 1 0 1.417014 2.476517 0.596405 8 1 0 -1.165210 3.467909 0.338170 9 6 0 1.348257 -0.257116 -0.543465 10 6 0 -1.614601 0.092483 0.425207 11 8 0 1.089225 -1.403912 -0.834324 12 8 0 -1.118196 -0.253137 1.472683 13 8 0 2.514038 0.091431 0.095165 14 8 0 -2.427066 -0.746524 -0.316044 15 6 0 3.363878 -1.004024 0.535696 16 1 0 4.244392 -0.478107 0.919436 17 1 0 2.845641 -1.562317 1.322147 18 1 0 3.606960 -1.653644 -0.310991 19 6 0 -2.301809 -2.170485 -0.046421 20 1 0 -1.529422 -2.542141 -0.735099 21 1 0 -2.025165 -2.357782 0.997998 22 1 0 -3.295120 -2.561754 -0.280525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913794 0.7549533 0.5554352 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2174083330 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 -0.004580 -0.005439 0.034091 Ang= -3.99 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) = -0.148323019379 A.U. after 17 cycles NFock= 16 Conv=0.17D-08 -V/T= 0.9963 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 0.002507570 0.003781622 0.001695947 2 6 -0.008436809 0.002945984 -0.000802376 3 6 0.002173425 -0.006785062 0.011133019 4 6 0.002343269 -0.000735800 -0.016069884 5 1 0.002007926 -0.002012676 0.001916420 6 1 -0.001024051 -0.001790604 0.001853818 7 1 0.001222932 0.004624250 0.002112212 8 1 0.000150730 -0.000557444 -0.000341269 9 6 0.003186404 0.000659839 -0.000958650 10 6 -0.004446617 0.001393122 -0.001097355 11 8 -0.000779497 -0.000832524 0.000232242 12 8 0.001985859 -0.002116189 -0.000288890 13 8 -0.000519852 0.000171531 0.001314092 14 8 -0.001862769 0.001358613 -0.000895021 15 6 -0.000676555 -0.000267871 -0.000563456 16 1 -0.000035627 0.000111714 -0.000071002 17 1 0.000075357 0.000042014 -0.000081587 18 1 0.000105710 0.000031394 0.000009588 19 6 0.000712847 -0.000520418 0.000090983 20 1 0.000881014 0.000304202 0.001121703 21 1 0.000213766 -0.000283403 -0.000144692 22 1 0.000214965 0.000477704 -0.000165842 ------------------------------------------------------------------- Cartesian Forces: Max 0.016069884 RMS 0.003130656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014456220 RMS 0.003275107 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14447 -0.00032 0.00046 0.00171 0.00692 Eigenvalues --- 0.01153 0.01463 0.01507 0.02105 0.02821 Eigenvalues --- 0.03406 0.04906 0.05183 0.06003 0.06016 Eigenvalues --- 0.06041 0.06050 0.07314 0.08772 0.09014 Eigenvalues --- 0.09488 0.09757 0.11371 0.11405 0.12642 Eigenvalues --- 0.13328 0.13790 0.14155 0.14298 0.14378 Eigenvalues --- 0.14885 0.14901 0.15641 0.16368 0.17189 Eigenvalues --- 0.18041 0.21515 0.21770 0.24974 0.25876 Eigenvalues --- 0.25892 0.26271 0.26291 0.26848 0.27088 Eigenvalues --- 0.27673 0.27697 0.28218 0.30992 0.36088 Eigenvalues --- 0.36500 0.39524 0.40753 0.49383 0.50792 Eigenvalues --- 0.51448 0.55715 0.82598 0.91221 0.91584 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37329 0.34699 0.33553 -0.32144 0.30206 A10 A11 R6 A3 D10 1 -0.29814 0.17841 0.17550 0.17489 -0.16829 RFO step: Lambda0=7.368321351D-04 Lambda=-5.00908885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12316734 RMS(Int)= 0.03284387 Iteration 2 RMS(Cart)= 0.05738810 RMS(Int)= 0.00341843 Iteration 3 RMS(Cart)= 0.00374998 RMS(Int)= 0.00043060 Iteration 4 RMS(Cart)= 0.00001368 RMS(Int)= 0.00043049 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70424 -0.00497 0.00000 -0.02270 -0.02270 2.68154 R2 2.61339 -0.00770 0.00000 0.01157 0.01157 2.62496 R3 2.03181 0.00048 0.00000 0.00245 0.00245 2.03426 R4 2.06696 0.00039 0.00000 0.00413 0.00413 2.07110 R5 2.80127 -0.00083 0.00000 0.00254 0.00254 2.80381 R6 2.72333 -0.01446 0.00000 -0.05546 -0.05546 2.66788 R7 2.06900 -0.00167 0.00000 -0.00091 -0.00091 2.06809 R8 2.80496 -0.00053 0.00000 0.00133 0.00133 2.80630 R9 2.03624 -0.00057 0.00000 0.00206 0.00206 2.03829 R10 2.28871 -0.00111 0.00000 -0.00357 -0.00357 2.28513 R11 2.59683 0.00121 0.00000 0.00683 0.00683 2.60365 R12 2.28577 -0.00168 0.00000 -0.00145 -0.00145 2.28432 R13 2.61404 0.00065 0.00000 -0.00270 -0.00270 2.61133 R14 2.74909 -0.00009 0.00000 -0.00194 -0.00194 2.74715 R15 2.74892 0.00045 0.00000 -0.00113 -0.00113 2.74779 R16 2.06936 -0.00003 0.00000 0.00024 0.00024 2.06960 R17 2.06903 0.00001 0.00000 -0.00005 -0.00005 2.06897 R18 2.06834 0.00000 0.00000 -0.00145 -0.00145 2.06690 R19 2.07783 -0.00110 0.00000 -0.00559 -0.00559 2.07224 R20 2.07218 -0.00025 0.00000 0.00189 0.00189 2.07407 R21 2.06540 0.00030 0.00000 0.00132 0.00132 2.06671 A1 1.82720 -0.01316 0.00000 -0.01186 -0.01220 1.81500 A2 2.18975 0.00635 0.00000 0.00709 0.00674 2.19649 A3 2.26277 0.00674 0.00000 0.00104 0.00071 2.26348 A4 2.10065 0.00058 0.00000 -0.00192 -0.00314 2.09751 A5 2.15440 -0.00229 0.00000 -0.00799 -0.00912 2.14528 A6 1.99619 0.00122 0.00000 -0.01091 -0.01205 1.98414 A7 2.16071 -0.00384 0.00000 -0.01189 -0.01189 2.14882 A8 2.10346 0.00349 0.00000 0.01804 0.01804 2.12150 A9 1.97119 0.00040 0.00000 -0.00501 -0.00500 1.96619 A10 1.80287 -0.01075 0.00000 0.01318 0.01183 1.81470 A11 2.26437 0.00781 0.00000 0.00883 0.00744 2.27181 A12 2.21508 0.00310 0.00000 -0.01826 -0.01958 2.19550 A13 2.22337 0.00023 0.00000 0.00869 0.00868 2.23205 A14 1.92659 0.00006 0.00000 -0.00394 -0.00395 1.92265 A15 2.13319 -0.00029 0.00000 -0.00479 -0.00480 2.12839 A16 2.29029 -0.00121 0.00000 -0.01144 -0.01247 2.27783 A17 1.86134 0.00196 0.00000 0.01146 0.01041 1.87175 A18 2.13150 -0.00072 0.00000 0.00076 -0.00030 2.13120 A19 2.03233 0.00001 0.00000 -0.00294 -0.00294 2.02939 A20 2.03067 0.00086 0.00000 0.01222 0.01222 2.04289 A21 1.78667 0.00023 0.00000 -0.00361 -0.00363 1.78304 A22 1.90179 -0.00006 0.00000 0.01538 0.01538 1.91717 A23 1.92028 -0.00008 0.00000 -0.00944 -0.00944 1.91084 A24 1.95387 0.00007 0.00000 -0.00043 -0.00044 1.95343 A25 1.95794 -0.00003 0.00000 0.00153 0.00150 1.95945 A26 1.93706 -0.00011 0.00000 -0.00307 -0.00306 1.93401 A27 1.84967 0.00153 0.00000 -0.00907 -0.00907 1.84060 A28 1.94493 -0.00070 0.00000 0.01130 0.01128 1.95621 A29 1.80542 0.00053 0.00000 0.00894 0.00891 1.81433 A30 1.94078 -0.00043 0.00000 -0.00122 -0.00121 1.93957 A31 1.96412 -0.00049 0.00000 -0.00508 -0.00508 1.95904 A32 1.95212 -0.00029 0.00000 -0.00401 -0.00407 1.94805 D1 -2.28367 -0.00065 0.00000 -0.09812 -0.09809 -2.38176 D2 1.14209 0.00127 0.00000 -0.00571 -0.00567 1.13642 D3 0.77566 -0.00131 0.00000 -0.14242 -0.14247 0.63319 D4 -2.08177 0.00061 0.00000 -0.05002 -0.05004 -2.13181 D5 0.36242 -0.00257 0.00000 -0.00395 -0.00434 0.35809 D6 -2.82211 0.00152 0.00000 0.08870 0.08920 -2.73291 D7 -2.69214 -0.00178 0.00000 0.04256 0.04206 -2.65007 D8 0.40651 0.00231 0.00000 0.13521 0.13560 0.54211 D9 -0.01552 0.00206 0.00000 0.18385 0.18390 0.16837 D10 3.13676 -0.00125 0.00000 0.09794 0.09829 -3.04814 D11 -2.88831 0.00393 0.00000 0.26996 0.26961 -2.61870 D12 0.26398 0.00062 0.00000 0.18404 0.18400 0.44798 D13 1.01438 0.00228 0.00000 0.01009 0.00959 1.02398 D14 -2.08591 -0.00183 0.00000 -0.07988 -0.07937 -2.16528 D15 -2.47791 0.00257 0.00000 0.01341 0.01290 -2.46502 D16 0.70498 -0.00154 0.00000 -0.07656 -0.07607 0.62892 D17 2.58904 0.00081 0.00000 0.02966 0.02966 2.61870 D18 -0.56060 -0.00018 0.00000 0.02292 0.02289 -0.53770 D19 -0.86776 0.00017 0.00000 0.03072 0.03074 -0.83702 D20 2.26579 -0.00082 0.00000 0.02397 0.02397 2.28977 D21 3.03814 0.00150 0.00000 0.06480 0.06478 3.10292 D22 -0.11100 0.00057 0.00000 0.05853 0.05856 -0.05245 D23 2.77709 0.00506 0.00000 0.21604 0.21630 2.99339 D24 -0.35501 0.00213 0.00000 0.13984 0.13958 -0.21543 D25 3.05645 -0.00010 0.00000 0.16707 0.16708 -3.05965 D26 -1.15532 0.00008 0.00000 0.17146 0.17148 -0.98384 D27 0.97206 -0.00015 0.00000 0.17158 0.17154 1.14360 D28 -1.57762 0.00052 0.00000 -0.35381 -0.35381 -1.93143 D29 0.53594 0.00056 0.00000 -0.35457 -0.35462 0.18132 D30 2.63602 0.00017 0.00000 -0.34829 -0.34823 2.28778 Item Value Threshold Converged? Maximum Force 0.014456 0.000450 NO RMS Force 0.003275 0.000300 NO Maximum Displacement 0.450670 0.001800 NO RMS Displacement 0.138755 0.001200 NO Predicted change in Energy=-2.927935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973619 0.115640 -0.244371 2 6 0 -0.017618 0.988572 -0.825437 3 6 0 -1.921630 1.875559 -1.179119 4 6 0 -2.141113 0.867711 -0.215175 5 1 0 0.675389 0.617024 -1.588889 6 1 0 -1.707799 1.660800 -2.230706 7 1 0 -3.013390 0.774203 0.412365 8 1 0 -0.820573 -0.925321 -0.016792 9 6 0 -2.379515 3.271454 -0.962029 10 6 0 0.432736 2.241649 -0.170931 11 8 0 -1.883767 4.289928 -1.385359 12 8 0 0.235185 2.658856 0.946269 13 8 0 -3.518955 3.282394 -0.187514 14 8 0 1.262877 2.893990 -1.062472 15 6 0 -4.055223 4.590795 0.149881 16 1 0 -4.880847 4.335275 0.822548 17 1 0 -3.288114 5.188465 0.652914 18 1 0 -4.401172 5.089024 -0.760277 19 6 0 1.677564 4.243378 -0.713893 20 1 0 1.167705 4.899804 -1.429181 21 1 0 1.412733 4.502509 0.319224 22 1 0 2.761172 4.232652 -0.861423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419009 0.000000 3 C 2.206761 2.130046 0.000000 4 C 1.389066 2.212749 1.411779 0.000000 5 H 2.185942 1.095977 2.914846 3.143664 0.000000 6 H 2.621462 2.298561 1.094386 2.208872 2.679736 7 H 2.241801 3.248501 2.222104 1.078618 4.199621 8 H 1.076483 2.227472 3.226184 2.235653 2.662371 9 C 3.528560 3.287669 1.485028 2.528360 4.095289 10 C 2.550126 1.483711 2.587180 2.917938 2.169998 11 O 4.422092 3.833402 2.423457 3.625896 4.481175 12 O 3.057250 2.447999 3.127727 3.194361 3.284796 13 O 4.063287 4.234138 2.348172 2.780271 5.163388 14 O 3.659294 2.307914 3.345428 4.051033 2.409737 15 C 5.447819 5.498137 3.700130 4.202194 6.418167 16 H 5.848937 6.129215 4.337492 4.539495 7.107192 17 H 5.647615 5.524560 4.024794 4.553910 6.452372 18 H 6.062080 6.002790 4.080430 4.819178 6.815926 19 C 4.928229 3.671490 4.333266 5.121146 3.862696 20 H 5.373757 4.131250 4.330424 5.355358 4.313941 21 H 5.025628 3.962815 4.501541 5.111473 4.391078 22 H 5.592781 4.271653 5.252185 5.981042 4.237035 6 7 8 9 10 6 H 0.000000 7 H 3.078383 0.000000 8 H 3.518040 2.807312 0.000000 9 C 2.157533 2.920106 4.575663 0.000000 10 C 3.026871 3.790701 3.409434 3.097594 0.000000 11 O 2.767289 4.107089 5.495651 1.209241 3.322118 12 O 3.855447 3.793443 3.858554 3.294471 1.208811 13 O 3.175608 2.628016 5.001527 1.377794 4.086476 14 O 3.422053 4.995508 4.474522 3.663276 1.381857 15 C 4.445499 3.964932 6.396740 2.405203 5.075744 16 H 5.152030 4.041891 6.698074 3.251629 5.796933 17 H 4.822559 4.429339 6.626887 2.666181 4.817382 18 H 4.600993 4.681741 7.038877 2.726051 5.641058 19 C 4.520079 5.942110 5.782914 4.179246 2.418951 20 H 4.404783 6.155764 6.315075 3.930970 3.031362 21 H 4.931042 5.787876 5.878937 4.187870 2.512396 22 H 5.334891 6.850472 6.336165 5.230745 3.140460 11 12 13 14 15 11 O 0.000000 12 O 3.547795 0.000000 13 O 2.263581 3.970873 0.000000 14 O 3.457494 2.268585 4.876713 0.000000 15 C 2.676323 4.772235 1.453730 5.712366 0.000000 16 H 3.722821 5.385116 1.995879 6.586042 1.095184 17 H 2.633271 4.347254 2.095880 5.377609 1.094854 18 H 2.714149 5.505799 2.090520 6.082017 1.093755 19 C 3.624377 2.710591 5.310779 1.454070 5.807895 20 H 3.112130 3.396205 5.111022 2.041279 5.465153 21 H 3.717219 2.275711 5.105587 2.125764 5.471290 22 H 4.674746 3.482125 6.387264 2.019239 6.900307 16 17 18 19 20 16 H 0.000000 17 H 1.814802 0.000000 18 H 1.817570 1.801637 0.000000 19 C 6.736605 5.236345 6.137450 0.000000 20 H 6.478731 4.926740 5.612096 1.096580 0.000000 21 H 6.315889 4.762337 5.942290 1.097550 1.809642 22 H 7.826030 6.308776 7.214067 1.093658 1.818400 21 22 21 H 0.000000 22 H 1.812467 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 -0.795836 2.488727 0.117471 2 6 0 -1.517543 1.364206 -0.360209 3 6 0 0.532848 0.977678 -0.788686 4 6 0 0.527454 2.066409 0.110066 5 1 0 -2.319044 1.495936 -1.096014 6 1 0 0.220541 1.063707 -1.834030 7 1 0 1.373998 2.420766 0.676821 8 1 0 -1.204142 3.467196 0.303755 9 6 0 1.348865 -0.236548 -0.533579 10 6 0 -1.593661 0.080958 0.380654 11 8 0 1.116417 -1.372859 -0.875675 12 8 0 -1.241107 -0.200347 1.502170 13 8 0 2.487258 0.095189 0.168083 14 8 0 -2.266358 -0.817891 -0.424999 15 6 0 3.361756 -1.006933 0.534026 16 1 0 4.123200 -0.505568 1.140873 17 1 0 2.802015 -1.749411 1.112059 18 1 0 3.781938 -1.455170 -0.370867 19 6 0 -2.297535 -2.203979 0.013303 20 1 0 -1.668755 -2.750276 -0.699917 21 1 0 -1.925359 -2.320798 1.039194 22 1 0 -3.352167 -2.482231 -0.066787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722811 0.7610145 0.5593102 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3567673361 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000421 0.006174 -0.003909 Ang= 0.84 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) = -0.150573777112 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712201 -0.000955703 -0.002338862 2 6 0.004320024 -0.001239781 0.002372821 3 6 -0.000889841 0.006925589 -0.003012249 4 6 -0.004354871 -0.005582179 0.002131290 5 1 0.000000676 -0.000057726 0.000258853 6 1 0.001449131 -0.000252749 -0.000099490 7 1 0.000981462 0.001434019 0.002486927 8 1 -0.000198656 0.000124634 0.000027090 9 6 -0.001933111 -0.000501992 -0.001005763 10 6 0.002176032 -0.000717963 -0.001804253 11 8 0.000105246 0.000008502 0.000232663 12 8 -0.001243136 0.000459798 0.000358907 13 8 0.000799520 0.000453348 -0.000087746 14 8 -0.002941203 0.000497555 0.000528902 15 6 -0.000777961 -0.000367176 0.000325646 16 1 -0.000250298 0.000388599 0.000016433 17 1 0.000227319 -0.000079338 0.000019667 18 1 -0.000017632 -0.000040938 -0.000125684 19 6 0.001726766 -0.000465263 -0.000396432 20 1 -0.000284834 -0.000296599 0.000282090 21 1 0.000022966 -0.000660383 -0.000340304 22 1 0.000370199 0.000925746 0.000169495 ------------------------------------------------------------------- Cartesian Forces: Max 0.006925589 RMS 0.001690103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007633280 RMS 0.001745564 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14598 0.00032 0.00048 0.00195 0.00706 Eigenvalues --- 0.01190 0.01467 0.01489 0.02097 0.02839 Eigenvalues --- 0.03410 0.04908 0.05214 0.06003 0.06016 Eigenvalues --- 0.06041 0.06050 0.07324 0.08776 0.08998 Eigenvalues --- 0.09498 0.09782 0.11369 0.11403 0.12647 Eigenvalues --- 0.13328 0.13787 0.14161 0.14298 0.14374 Eigenvalues --- 0.14883 0.14898 0.15656 0.16370 0.17189 Eigenvalues --- 0.18039 0.21514 0.21772 0.24978 0.25876 Eigenvalues --- 0.25892 0.26270 0.26292 0.26848 0.27088 Eigenvalues --- 0.27673 0.27697 0.28221 0.30999 0.36084 Eigenvalues --- 0.36502 0.39525 0.40786 0.49384 0.50793 Eigenvalues --- 0.51455 0.55817 0.82739 0.91221 0.91587 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37092 0.34199 0.33627 -0.32162 0.30560 A10 A11 R6 A3 D10 1 -0.29910 0.17660 0.17518 0.17421 -0.17339 RFO step: Lambda0=3.369664445D-04 Lambda=-1.12798831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08739627 RMS(Int)= 0.00808694 Iteration 2 RMS(Cart)= 0.00981455 RMS(Int)= 0.00013006 Iteration 3 RMS(Cart)= 0.00011893 RMS(Int)= 0.00010850 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68154 0.00125 0.00000 0.00861 0.00861 2.69015 R2 2.62496 0.00523 0.00000 -0.00180 -0.00180 2.62315 R3 2.03426 -0.00014 0.00000 -0.00158 -0.00158 2.03268 R4 2.07110 -0.00016 0.00000 -0.00005 -0.00005 2.07105 R5 2.80381 -0.00080 0.00000 -0.00189 -0.00189 2.80192 R6 2.66788 0.00702 0.00000 0.02889 0.02889 2.69677 R7 2.06809 0.00043 0.00000 0.00189 0.00189 2.06998 R8 2.80630 0.00035 0.00000 -0.00034 -0.00034 2.80595 R9 2.03829 0.00053 0.00000 -0.00146 -0.00146 2.03683 R10 2.28513 -0.00003 0.00000 -0.00044 -0.00044 2.28470 R11 2.60365 0.00010 0.00000 0.00024 0.00024 2.60389 R12 2.28432 0.00069 0.00000 0.00090 0.00090 2.28522 R13 2.61133 -0.00082 0.00000 -0.00378 -0.00378 2.60756 R14 2.74715 0.00027 0.00000 -0.00005 -0.00005 2.74710 R15 2.74779 -0.00001 0.00000 -0.00034 -0.00034 2.74746 R16 2.06960 0.00011 0.00000 -0.00034 -0.00034 2.06926 R17 2.06897 0.00012 0.00000 0.00047 0.00047 2.06944 R18 2.06690 0.00009 0.00000 0.00084 0.00084 2.06773 R19 2.07224 -0.00023 0.00000 -0.00016 -0.00016 2.07207 R20 2.07407 -0.00048 0.00000 -0.00212 -0.00212 2.07195 R21 2.06671 0.00033 0.00000 0.00014 0.00014 2.06685 A1 1.81500 0.00763 0.00000 -0.00048 -0.00059 1.81441 A2 2.19649 -0.00353 0.00000 0.00169 0.00158 2.19807 A3 2.26348 -0.00396 0.00000 0.00212 0.00201 2.26549 A4 2.09751 -0.00071 0.00000 -0.00498 -0.00498 2.09254 A5 2.14528 0.00147 0.00000 0.00432 0.00432 2.14960 A6 1.98414 -0.00062 0.00000 -0.00060 -0.00060 1.98354 A7 2.14882 0.00002 0.00000 -0.01185 -0.01216 2.13666 A8 2.12150 -0.00025 0.00000 -0.00376 -0.00409 2.11741 A9 1.96619 0.00006 0.00000 0.00202 0.00164 1.96783 A10 1.81470 0.00580 0.00000 -0.01793 -0.01833 1.79638 A11 2.27181 -0.00321 0.00000 0.00852 0.00812 2.27993 A12 2.19550 -0.00259 0.00000 0.00708 0.00669 2.20219 A13 2.23205 0.00005 0.00000 0.00317 0.00317 2.23522 A14 1.92265 -0.00002 0.00000 -0.00287 -0.00287 1.91978 A15 2.12839 -0.00003 0.00000 -0.00033 -0.00033 2.12807 A16 2.27783 -0.00037 0.00000 -0.00086 -0.00099 2.27684 A17 1.87175 -0.00023 0.00000 -0.00078 -0.00091 1.87085 A18 2.13120 0.00064 0.00000 0.00355 0.00342 2.13462 A19 2.02939 0.00091 0.00000 0.00343 0.00343 2.03282 A20 2.04289 0.00086 0.00000 0.00083 0.00083 2.04372 A21 1.78304 0.00080 0.00000 0.00535 0.00535 1.78839 A22 1.91717 -0.00040 0.00000 -0.00572 -0.00572 1.91145 A23 1.91084 -0.00023 0.00000 0.00142 0.00141 1.91225 A24 1.95343 -0.00002 0.00000 0.00079 0.00080 1.95423 A25 1.95945 -0.00019 0.00000 -0.00168 -0.00168 1.95776 A26 1.93401 0.00007 0.00000 0.00003 0.00003 1.93403 A27 1.84060 -0.00045 0.00000 0.00810 0.00809 1.84870 A28 1.95621 -0.00119 0.00000 -0.01206 -0.01205 1.94415 A29 1.81433 0.00184 0.00000 0.00414 0.00413 1.81846 A30 1.93957 0.00010 0.00000 -0.00115 -0.00114 1.93843 A31 1.95904 -0.00003 0.00000 -0.00043 -0.00045 1.95859 A32 1.94805 -0.00022 0.00000 0.00169 0.00169 1.94973 D1 -2.38176 -0.00055 0.00000 0.01022 0.01022 -2.37154 D2 1.13642 -0.00088 0.00000 0.01446 0.01445 1.15087 D3 0.63319 0.00040 0.00000 0.03593 0.03593 0.66912 D4 -2.13181 0.00007 0.00000 0.04017 0.04016 -2.09165 D5 0.35809 0.00112 0.00000 -0.00287 -0.00289 0.35520 D6 -2.73291 0.00106 0.00000 0.04763 0.04765 -2.68527 D7 -2.65007 0.00002 0.00000 -0.02991 -0.02993 -2.68000 D8 0.54211 -0.00004 0.00000 0.02059 0.02061 0.56271 D9 0.16837 -0.00009 0.00000 -0.00391 -0.00390 0.16447 D10 -3.04814 0.00063 0.00000 0.02584 0.02583 -3.02231 D11 -2.61870 -0.00035 0.00000 0.00103 0.00104 -2.61766 D12 0.44798 0.00038 0.00000 0.03078 0.03077 0.47875 D13 1.02398 -0.00155 0.00000 0.02156 0.02141 1.04538 D14 -2.16528 -0.00153 0.00000 -0.02591 -0.02599 -2.19127 D15 -2.46502 -0.00218 0.00000 -0.02707 -0.02700 -2.49202 D16 0.62892 -0.00216 0.00000 -0.07455 -0.07440 0.55452 D17 2.61870 0.00018 0.00000 0.02847 0.02854 2.64724 D18 -0.53770 0.00018 0.00000 0.02681 0.02687 -0.51083 D19 -0.83702 -0.00038 0.00000 -0.01795 -0.01802 -0.85503 D20 2.28977 -0.00039 0.00000 -0.01962 -0.01968 2.27008 D21 3.10292 0.00028 0.00000 0.02460 0.02460 3.12752 D22 -0.05245 0.00027 0.00000 0.02309 0.02309 -0.02936 D23 2.99339 0.00105 0.00000 0.06022 0.06019 3.05359 D24 -0.21543 0.00165 0.00000 0.08672 0.08675 -0.12868 D25 -3.05965 -0.00010 0.00000 -0.05715 -0.05714 -3.11679 D26 -0.98384 0.00012 0.00000 -0.05594 -0.05594 -1.03978 D27 1.14360 -0.00019 0.00000 -0.05866 -0.05866 1.08494 D28 -1.93143 0.00086 0.00000 0.13564 0.13566 -1.79577 D29 0.18132 0.00002 0.00000 0.13258 0.13257 0.31388 D30 2.28778 0.00026 0.00000 0.13078 0.13076 2.41854 Item Value Threshold Converged? Maximum Force 0.007633 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.460992 0.001800 NO RMS Displacement 0.091546 0.001200 NO Predicted change in Energy=-4.475694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978506 0.121706 -0.239766 2 6 0 -0.026783 1.001306 -0.828887 3 6 0 -1.909295 1.887167 -1.170528 4 6 0 -2.145543 0.872004 -0.195767 5 1 0 0.650135 0.631456 -1.607414 6 1 0 -1.715922 1.656454 -2.223739 7 1 0 -2.997681 0.806562 0.460986 8 1 0 -0.815943 -0.913576 0.002681 9 6 0 -2.382864 3.279423 -0.965294 10 6 0 0.445272 2.243587 -0.171364 11 8 0 -1.905124 4.301158 -1.400642 12 8 0 0.270672 2.650871 0.953806 13 8 0 -3.518688 3.280584 -0.185185 14 8 0 1.231782 2.915028 -1.084918 15 6 0 -4.093827 4.580310 0.120073 16 1 0 -4.946038 4.318295 0.755774 17 1 0 -3.357117 5.190271 0.653417 18 1 0 -4.405666 5.069967 -0.807429 19 6 0 1.719802 4.229123 -0.699185 20 1 0 1.091021 4.951986 -1.232480 21 1 0 1.656680 4.376649 0.385437 22 1 0 2.755657 4.244028 -1.049942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423565 0.000000 3 C 2.202167 2.108393 0.000000 4 C 1.388113 2.215108 1.427069 0.000000 5 H 2.186957 1.095952 2.884157 3.141087 0.000000 6 H 2.614457 2.286488 1.095388 2.216440 2.651171 7 H 2.244359 3.244677 2.239225 1.077843 4.197083 8 H 1.075646 2.231826 3.227382 2.235065 2.670003 9 C 3.531259 3.280175 1.484846 2.538535 4.077147 10 C 2.556209 1.482712 2.582509 2.931579 2.168681 11 O 4.435547 3.839804 2.424938 3.642612 4.476474 12 O 3.062963 2.446945 3.138200 3.213095 3.283577 13 O 4.053889 4.219344 2.345774 2.772525 5.140010 14 O 3.660916 2.304749 3.306084 4.046091 2.413714 15 C 5.451042 5.500059 3.700115 4.200845 6.409589 16 H 5.860356 6.141062 4.340833 4.541489 7.105955 17 H 5.669737 5.552998 4.041468 4.564696 6.477053 18 H 6.045904 5.977381 4.061271 4.806784 6.775063 19 C 4.935870 3.672355 4.344798 5.144372 3.861642 20 H 5.347900 4.125560 4.289388 5.310025 4.359121 21 H 5.043772 3.962521 4.618953 5.203578 4.360167 22 H 5.620846 4.278561 5.227917 6.010151 4.218374 6 7 8 9 10 6 H 0.000000 7 H 3.094022 0.000000 8 H 3.517381 2.815830 0.000000 9 C 2.159288 2.920157 4.579679 0.000000 10 C 3.037718 3.784023 3.404208 3.114744 0.000000 11 O 2.776283 4.107498 5.509000 1.209010 3.356945 12 O 3.877141 3.785033 3.845862 3.334558 1.209286 13 O 3.169143 2.609553 4.993105 1.377921 4.097381 14 O 3.401453 4.972303 4.475964 3.634936 1.379859 15 C 4.438110 3.944481 6.398522 2.407846 5.113573 16 H 5.137757 4.026818 6.708003 3.257482 5.850660 17 H 4.843491 4.402627 6.643641 2.687142 4.880714 18 H 4.570856 4.665610 7.024612 2.706048 5.650186 19 C 4.554898 5.942606 5.776675 4.219551 2.417721 20 H 4.440952 6.063814 6.290226 3.864806 2.979661 21 H 5.057836 5.866370 5.852080 4.398442 2.515450 22 H 5.297958 6.870224 6.361228 5.228960 3.179865 11 12 13 14 15 11 O 0.000000 12 O 3.605685 0.000000 13 O 2.263293 4.006630 0.000000 14 O 3.444012 2.269341 4.848723 0.000000 15 C 2.679723 4.844244 1.453704 5.708527 0.000000 16 H 3.727946 5.480290 1.999894 6.597178 1.095003 17 H 2.667951 4.438427 2.091952 5.408931 1.095102 18 H 2.682476 5.551767 2.091844 6.041654 1.094197 19 C 3.692874 2.706148 5.348430 1.453892 5.881564 20 H 3.070625 3.278406 5.013963 2.047141 5.371237 21 H 3.985251 2.285251 5.320846 2.116322 5.760227 22 H 4.674306 3.567675 6.406515 2.022291 6.956828 16 17 18 19 20 16 H 0.000000 17 H 1.815348 0.000000 18 H 1.816760 1.802221 0.000000 19 C 6.823363 5.341203 6.183857 0.000000 20 H 6.387550 4.837284 5.514359 1.096494 0.000000 21 H 6.613353 5.086448 6.217367 1.096428 1.807937 22 H 7.910893 6.415825 7.212873 1.093731 1.818114 21 22 21 H 0.000000 22 H 1.812637 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 -0.771437 2.494185 0.100255 2 6 0 -1.493859 1.366039 -0.381337 3 6 0 0.535319 0.956370 -0.781252 4 6 0 0.548142 2.063803 0.118722 5 1 0 -2.274472 1.500037 -1.138832 6 1 0 0.245698 1.057490 -1.832807 7 1 0 1.382958 2.385462 0.719858 8 1 0 -1.180054 3.470453 0.292470 9 6 0 1.353658 -0.255850 -0.525104 10 6 0 -1.608414 0.094245 0.372223 11 8 0 1.131801 -1.392272 -0.872997 12 8 0 -1.289273 -0.177082 1.506641 13 8 0 2.484721 0.080876 0.186219 14 8 0 -2.237431 -0.814250 -0.454205 15 6 0 3.382065 -1.009650 0.530867 16 1 0 4.166374 -0.499582 1.099831 17 1 0 2.846621 -1.745421 1.140121 18 1 0 3.768178 -1.469458 -0.383879 19 6 0 -2.360719 -2.178346 0.033487 20 1 0 -1.592684 -2.756810 -0.493582 21 1 0 -2.216703 -2.229433 1.119214 22 1 0 -3.372996 -2.475696 -0.254828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746872 0.7530006 0.5561390 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8938471907 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002960 0.003109 0.003655 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150990805630 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346981 0.000406350 0.001620839 2 6 -0.000081326 0.000784795 -0.000532741 3 6 -0.000620020 -0.002072711 0.002097972 4 6 0.002855887 0.000360597 -0.002830037 5 1 -0.000292107 0.000105537 -0.000202223 6 1 0.000000580 0.000026411 0.000028761 7 1 0.000223857 0.000273627 0.000054563 8 1 -0.000084816 -0.000048808 -0.000233294 9 6 0.000501196 -0.000034264 -0.000096470 10 6 -0.000555670 0.000332767 -0.000239714 11 8 -0.000083560 0.000164397 0.000035560 12 8 0.000068353 -0.000099034 0.000171757 13 8 -0.000163975 -0.000163575 -0.000033099 14 8 0.000639964 -0.000231171 0.000163007 15 6 0.000054981 0.000053874 -0.000071020 16 1 0.000014113 -0.000048413 -0.000038570 17 1 0.000020252 -0.000007088 0.000025069 18 1 0.000006926 0.000006086 0.000013724 19 6 -0.000093905 0.000126973 -0.000091972 20 1 -0.000093749 0.000035851 0.000059293 21 1 0.000195882 0.000199824 0.000292368 22 1 -0.000165880 -0.000172027 -0.000193773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855887 RMS 0.000744668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003167370 RMS 0.000577520 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14755 -0.00159 0.00050 0.00205 0.00738 Eigenvalues --- 0.01166 0.01466 0.01500 0.02095 0.02843 Eigenvalues --- 0.03461 0.04908 0.05236 0.06003 0.06016 Eigenvalues --- 0.06041 0.06051 0.07343 0.08751 0.09015 Eigenvalues --- 0.09511 0.09792 0.11370 0.11405 0.12653 Eigenvalues --- 0.13329 0.13795 0.14170 0.14302 0.14382 Eigenvalues --- 0.14885 0.14910 0.15705 0.16382 0.17191 Eigenvalues --- 0.18040 0.21514 0.21773 0.24978 0.25876 Eigenvalues --- 0.25893 0.26270 0.26298 0.26848 0.27088 Eigenvalues --- 0.27673 0.27697 0.28225 0.31000 0.36087 Eigenvalues --- 0.36505 0.39526 0.40798 0.49396 0.50795 Eigenvalues --- 0.51474 0.55839 0.82889 0.91222 0.91587 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37111 0.33986 0.33711 -0.32265 0.30077 A10 A11 A3 R6 D9 1 -0.29952 0.17545 0.17528 0.17289 -0.17148 RFO step: Lambda0=1.373464111D-05 Lambda=-1.84921709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11452456 RMS(Int)= 0.04019613 Iteration 2 RMS(Cart)= 0.07547237 RMS(Int)= 0.00715526 Iteration 3 RMS(Cart)= 0.00766868 RMS(Int)= 0.00010228 Iteration 4 RMS(Cart)= 0.00006078 RMS(Int)= 0.00009475 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69015 0.00065 0.00000 0.00955 0.00955 2.69970 R2 2.62315 -0.00317 0.00000 -0.00888 -0.00888 2.61427 R3 2.03268 -0.00002 0.00000 -0.00144 -0.00144 2.03124 R4 2.07105 -0.00007 0.00000 -0.00260 -0.00260 2.06845 R5 2.80192 0.00023 0.00000 0.00024 0.00024 2.80216 R6 2.69677 -0.00286 0.00000 -0.03425 -0.03425 2.66252 R7 2.06998 -0.00003 0.00000 0.00139 0.00139 2.07137 R8 2.80595 -0.00016 0.00000 0.00080 0.00080 2.80675 R9 2.03683 -0.00016 0.00000 0.00484 0.00484 2.04167 R10 2.28470 0.00009 0.00000 -0.00012 -0.00012 2.28458 R11 2.60389 0.00000 0.00000 0.00163 0.00163 2.60552 R12 2.28522 0.00012 0.00000 -0.00031 -0.00031 2.28491 R13 2.60756 0.00010 0.00000 0.00092 0.00092 2.60848 R14 2.74710 -0.00005 0.00000 0.00003 0.00003 2.74713 R15 2.74746 0.00014 0.00000 0.00004 0.00004 2.74750 R16 2.06926 -0.00002 0.00000 -0.00015 -0.00015 2.06911 R17 2.06944 0.00002 0.00000 -0.00031 -0.00031 2.06913 R18 2.06773 -0.00001 0.00000 0.00043 0.00043 2.06817 R19 2.07207 0.00005 0.00000 0.00221 0.00221 2.07428 R20 2.07195 0.00030 0.00000 -0.00060 -0.00060 2.07135 R21 2.06685 -0.00010 0.00000 0.00048 0.00048 2.06734 A1 1.81441 -0.00194 0.00000 -0.01321 -0.01362 1.80079 A2 2.19807 0.00099 0.00000 -0.00024 -0.00063 2.19743 A3 2.26549 0.00091 0.00000 0.00840 0.00797 2.27346 A4 2.09254 0.00005 0.00000 -0.00035 -0.00036 2.09218 A5 2.14960 -0.00018 0.00000 -0.00446 -0.00446 2.14513 A6 1.98354 0.00013 0.00000 0.00656 0.00655 1.99009 A7 2.13666 -0.00004 0.00000 0.01431 0.01427 2.15094 A8 2.11741 0.00021 0.00000 0.00194 0.00187 2.11928 A9 1.96783 -0.00012 0.00000 -0.00942 -0.00951 1.95833 A10 1.79638 -0.00078 0.00000 0.03017 0.03011 1.82649 A11 2.27993 0.00048 0.00000 -0.01863 -0.01868 2.26125 A12 2.20219 0.00027 0.00000 -0.01340 -0.01346 2.18873 A13 2.23522 0.00031 0.00000 0.00821 0.00820 2.24341 A14 1.91978 -0.00026 0.00000 -0.00744 -0.00746 1.91232 A15 2.12807 -0.00006 0.00000 -0.00090 -0.00091 2.12716 A16 2.27684 -0.00009 0.00000 -0.00137 -0.00139 2.27545 A17 1.87085 0.00000 0.00000 0.00113 0.00110 1.87195 A18 2.13462 0.00008 0.00000 -0.00029 -0.00031 2.13431 A19 2.03282 -0.00019 0.00000 -0.00171 -0.00171 2.03111 A20 2.04372 0.00054 0.00000 -0.00431 -0.00431 2.03940 A21 1.78839 -0.00009 0.00000 -0.00140 -0.00141 1.78698 A22 1.91145 -0.00001 0.00000 -0.00645 -0.00645 1.90500 A23 1.91225 0.00003 0.00000 0.00676 0.00677 1.91902 A24 1.95423 0.00003 0.00000 0.00117 0.00117 1.95539 A25 1.95776 0.00001 0.00000 -0.00050 -0.00050 1.95726 A26 1.93403 0.00002 0.00000 0.00029 0.00029 1.93432 A27 1.84870 -0.00001 0.00000 0.02604 0.02606 1.87475 A28 1.94415 0.00046 0.00000 -0.00560 -0.00567 1.93848 A29 1.81846 -0.00048 0.00000 -0.02783 -0.02784 1.79061 A30 1.93843 -0.00005 0.00000 0.00012 0.00008 1.93851 A31 1.95859 0.00004 0.00000 -0.00217 -0.00205 1.95653 A32 1.94973 0.00003 0.00000 0.00857 0.00845 1.95819 D1 -2.37154 0.00047 0.00000 0.02081 0.02069 -2.35085 D2 1.15087 0.00042 0.00000 0.01386 0.01375 1.16462 D3 0.66912 0.00003 0.00000 -0.02744 -0.02733 0.64179 D4 -2.09165 -0.00002 0.00000 -0.03439 -0.03427 -2.12592 D5 0.35520 -0.00035 0.00000 -0.01041 -0.01046 0.34474 D6 -2.68527 -0.00008 0.00000 0.00960 0.00950 -2.67577 D7 -2.68000 0.00012 0.00000 0.04123 0.04133 -2.63867 D8 0.56271 0.00038 0.00000 0.06124 0.06128 0.62400 D9 0.16447 0.00012 0.00000 -0.00028 -0.00028 0.16419 D10 -3.02231 -0.00016 0.00000 -0.01386 -0.01386 -3.03616 D11 -2.61766 0.00008 0.00000 -0.00565 -0.00565 -2.62331 D12 0.47875 -0.00020 0.00000 -0.01923 -0.01923 0.45952 D13 1.04538 0.00006 0.00000 -0.01280 -0.01284 1.03254 D14 -2.19127 -0.00017 0.00000 -0.03219 -0.03228 -2.22354 D15 -2.49202 0.00018 0.00000 0.00633 0.00642 -2.48559 D16 0.55452 -0.00005 0.00000 -0.01306 -0.01302 0.54150 D17 2.64724 -0.00010 0.00000 -0.10458 -0.10451 2.54273 D18 -0.51083 -0.00023 0.00000 -0.11393 -0.11388 -0.62471 D19 -0.85503 0.00002 0.00000 -0.08239 -0.08245 -0.93748 D20 2.27008 -0.00011 0.00000 -0.09174 -0.09182 2.17827 D21 3.12752 0.00002 0.00000 -0.00822 -0.00824 3.11928 D22 -0.02936 -0.00010 0.00000 -0.01678 -0.01676 -0.04612 D23 3.05359 0.00019 0.00000 -0.02609 -0.02608 3.02750 D24 -0.12868 -0.00008 0.00000 -0.03835 -0.03836 -0.16704 D25 -3.11679 -0.00003 0.00000 -0.10165 -0.10165 3.06474 D26 -1.03978 -0.00005 0.00000 -0.10394 -0.10393 -1.14371 D27 1.08494 -0.00002 0.00000 -0.10339 -0.10340 0.98155 D28 -1.79577 0.00014 0.00000 0.39212 0.39199 -1.40378 D29 0.31388 0.00033 0.00000 0.40542 0.40535 0.71923 D30 2.41854 0.00032 0.00000 0.39590 0.39610 2.81464 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.750176 0.001800 NO RMS Displacement 0.171197 0.001200 NO Predicted change in Energy=-9.896261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975924 0.127454 -0.204154 2 6 0 -0.018549 0.995200 -0.813583 3 6 0 -1.906255 1.901323 -1.138382 4 6 0 -2.125319 0.896789 -0.175027 5 1 0 0.638428 0.614307 -1.601870 6 1 0 -1.711717 1.687616 -2.195721 7 1 0 -2.968381 0.849062 0.498947 8 1 0 -0.831899 -0.914804 0.015699 9 6 0 -2.373339 3.294855 -0.924102 10 6 0 0.472439 2.235126 -0.165252 11 8 0 -1.852809 4.326691 -1.278948 12 8 0 0.312707 2.646424 0.960492 13 8 0 -3.575872 3.280285 -0.249759 14 8 0 1.270685 2.888333 -1.082574 15 6 0 -4.155814 4.575761 0.064422 16 1 0 -5.116770 4.300730 0.511393 17 1 0 -3.506348 5.097148 0.775221 18 1 0 -4.279574 5.161599 -0.851682 19 6 0 1.747851 4.211187 -0.713469 20 1 0 0.932759 4.920356 -0.907285 21 1 0 2.053656 4.240341 0.338717 22 1 0 2.592071 4.358578 -1.393451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428619 0.000000 3 C 2.210183 2.118958 0.000000 4 C 1.383414 2.203614 1.408946 0.000000 5 H 2.190152 1.094575 2.889055 3.123135 0.000000 6 H 2.634737 2.292720 1.096121 2.208999 2.651006 7 H 2.232701 3.231965 2.217253 1.080404 4.180623 8 H 1.074886 2.235478 3.227493 2.234095 2.667690 9 C 3.536033 3.293276 1.485267 2.524549 4.088453 10 C 2.557646 1.482842 2.591639 2.922257 2.172205 11 O 4.422409 3.831436 2.430026 3.613465 4.482447 12 O 3.059768 2.446143 3.143921 3.208519 3.286532 13 O 4.086827 4.265449 2.340686 2.791190 5.166814 14 O 3.666241 2.306173 3.327199 4.040139 2.416736 15 C 5.474602 5.541504 3.695926 4.208928 6.438509 16 H 5.922402 6.218838 4.334319 4.583314 7.153873 17 H 5.662163 5.613824 4.054069 4.522525 6.551763 18 H 6.056073 5.959586 4.042802 4.825690 6.739985 19 C 4.935101 3.670526 4.343790 5.126070 3.867508 20 H 5.206666 4.039878 4.150658 5.106577 4.371628 21 H 5.137013 4.019051 4.830499 5.376532 4.349353 22 H 5.661044 4.296963 5.132066 5.976813 4.228442 6 7 8 9 10 6 H 0.000000 7 H 3.089274 0.000000 8 H 3.526620 2.812349 0.000000 9 C 2.153596 2.891548 4.580447 0.000000 10 C 3.032014 3.768498 3.414104 3.130069 0.000000 11 O 2.797338 4.061935 5.494692 1.208947 3.319901 12 O 3.870308 3.769492 3.858122 3.344697 1.209124 13 O 3.130246 2.615425 5.019824 1.378781 4.181904 14 O 3.402284 4.962813 4.482289 3.670052 1.380346 15 C 4.407180 3.935364 6.418496 2.407305 5.191536 16 H 5.074566 4.065678 6.768133 3.255586 5.996985 17 H 4.865399 4.290917 6.623679 2.723907 4.990632 18 H 4.524256 4.705465 7.039992 2.669028 5.622905 19 C 4.531456 5.917489 5.784685 4.227084 2.414960 20 H 4.370804 5.811352 6.165632 3.684130 2.823644 21 H 5.207477 6.061955 5.916612 4.699674 2.602906 22 H 5.128378 6.842258 6.443433 5.099715 3.241968 11 12 13 14 15 11 O 0.000000 12 O 3.539469 0.000000 13 O 2.263436 4.121594 0.000000 14 O 3.444365 2.269440 4.933186 0.000000 15 C 2.677781 4.949036 1.453719 5.797405 0.000000 16 H 3.722826 5.693648 1.998756 6.733140 1.094925 17 H 2.747254 4.541536 2.087202 5.581246 1.094936 18 H 2.601695 5.540679 2.096867 6.002202 1.094427 19 C 3.646622 2.703750 5.424356 1.453915 5.965843 20 H 2.872274 3.007295 4.842513 2.067374 5.191968 21 H 4.229038 2.440918 5.741045 2.112117 6.224569 22 H 4.446469 3.697028 6.365082 2.001081 6.906990 16 17 18 19 20 16 H 0.000000 17 H 1.815859 0.000000 18 H 1.816581 1.802455 0.000000 19 C 6.973616 5.532425 6.103461 0.000000 20 H 6.244468 4.750553 5.218209 1.097661 0.000000 21 H 7.172759 5.642544 6.509652 1.096112 1.808688 22 H 7.940907 6.514548 6.939587 1.093987 1.818040 21 22 21 H 0.000000 22 H 1.817766 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 -0.759028 2.494979 0.106531 2 6 0 -1.490614 1.373933 -0.392459 3 6 0 0.550429 0.940336 -0.761405 4 6 0 0.546628 2.037970 0.121948 5 1 0 -2.250808 1.519744 -1.166369 6 1 0 0.269491 1.018475 -1.818027 7 1 0 1.375306 2.343515 0.744209 8 1 0 -1.151130 3.482925 0.266530 9 6 0 1.359122 -0.274186 -0.483971 10 6 0 -1.631153 0.104032 0.360150 11 8 0 1.100685 -1.426497 -0.742703 12 8 0 -1.331882 -0.168394 1.499537 13 8 0 2.543882 0.088170 0.121074 14 8 0 -2.273923 -0.793815 -0.468143 15 6 0 3.440917 -0.996162 0.485563 16 1 0 4.318322 -0.459137 0.860562 17 1 0 2.969496 -1.606352 1.262940 18 1 0 3.673317 -1.601042 -0.396413 19 6 0 -2.390690 -2.161601 0.010808 20 1 0 -1.431789 -2.660002 -0.181453 21 1 0 -2.640199 -2.185468 1.077878 22 1 0 -3.195760 -2.564166 -0.610973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984496 0.7401318 0.5470527 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5205803271 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003363 0.001054 0.002025 Ang= 0.47 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) = -0.151024813394 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007106834 0.000955570 -0.007086430 2 6 -0.000216298 -0.003728646 0.002994645 3 6 0.001571566 0.006959049 -0.007061514 4 6 -0.008108448 -0.003590834 0.009672649 5 1 0.000501348 -0.000086041 0.000244062 6 1 0.000875480 -0.000613474 0.000180448 7 1 -0.000348908 -0.000135063 0.000448520 8 1 0.000136873 0.000115942 0.000934304 9 6 -0.001334328 0.000716473 -0.000105561 10 6 0.000076783 -0.000141504 -0.000184878 11 8 0.000276807 -0.000740674 0.000232178 12 8 -0.000056557 0.000198721 -0.000403110 13 8 0.000391664 0.000449222 0.000009354 14 8 -0.000114993 -0.000170710 0.000171956 15 6 -0.000251803 -0.000171126 0.000166549 16 1 -0.000091756 0.000146747 0.000044208 17 1 -0.000039189 -0.000000972 -0.000023481 18 1 0.000043255 0.000007011 -0.000029774 19 6 -0.000547593 -0.000011996 0.000200677 20 1 0.000241196 -0.000016388 0.000153000 21 1 -0.000309384 -0.000512158 -0.000603570 22 1 0.000197452 0.000370852 0.000045768 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672649 RMS 0.002478441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009542507 RMS 0.001602940 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14721 -0.00137 0.00013 0.00161 0.00670 Eigenvalues --- 0.01062 0.01454 0.01497 0.02274 0.02859 Eigenvalues --- 0.03518 0.04902 0.05206 0.06003 0.06017 Eigenvalues --- 0.06041 0.06050 0.07321 0.08771 0.08977 Eigenvalues --- 0.09523 0.09801 0.11372 0.11406 0.12664 Eigenvalues --- 0.13361 0.13795 0.14160 0.14306 0.14392 Eigenvalues --- 0.14887 0.14905 0.15836 0.16557 0.17198 Eigenvalues --- 0.18034 0.21515 0.21773 0.24980 0.25876 Eigenvalues --- 0.25890 0.26270 0.26293 0.26851 0.27088 Eigenvalues --- 0.27673 0.27697 0.28250 0.31000 0.36087 Eigenvalues --- 0.36505 0.39532 0.40808 0.49472 0.50797 Eigenvalues --- 0.51548 0.55904 0.82829 0.91221 0.91590 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 -0.37078 -0.34237 -0.33346 0.32329 -0.30970 A10 A3 A11 D10 D9 1 0.29833 -0.17508 -0.17477 0.17312 0.17215 RFO step: Lambda0=6.640438846D-05 Lambda=-1.65492301D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12121667 RMS(Int)= 0.02319104 Iteration 2 RMS(Cart)= 0.04260477 RMS(Int)= 0.00152373 Iteration 3 RMS(Cart)= 0.00161478 RMS(Int)= 0.00019626 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00019625 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69970 -0.00376 0.00000 -0.02454 -0.02454 2.67516 R2 2.61427 0.00759 0.00000 0.00533 0.00533 2.61960 R3 2.03124 0.00010 0.00000 0.00391 0.00391 2.03515 R4 2.06845 0.00016 0.00000 0.00143 0.00143 2.06988 R5 2.80216 -0.00068 0.00000 0.00143 0.00143 2.80359 R6 2.66252 0.00954 0.00000 0.04999 0.04999 2.71251 R7 2.07137 0.00010 0.00000 -0.00193 -0.00193 2.06944 R8 2.80675 0.00074 0.00000 -0.00022 -0.00022 2.80653 R9 2.04167 0.00056 0.00000 -0.00772 -0.00772 2.03395 R10 2.28458 -0.00058 0.00000 -0.00140 -0.00140 2.28318 R11 2.60552 0.00003 0.00000 -0.00043 -0.00043 2.60509 R12 2.28491 -0.00030 0.00000 0.00034 0.00034 2.28525 R13 2.60848 -0.00045 0.00000 -0.00044 -0.00044 2.60804 R14 2.74713 0.00015 0.00000 0.00040 0.00040 2.74753 R15 2.74750 -0.00034 0.00000 0.00144 0.00144 2.74894 R16 2.06911 0.00006 0.00000 0.00071 0.00071 2.06982 R17 2.06913 -0.00004 0.00000 -0.00006 -0.00006 2.06907 R18 2.06817 0.00002 0.00000 -0.00232 -0.00232 2.06585 R19 2.07428 -0.00022 0.00000 0.00071 0.00071 2.07499 R20 2.07135 -0.00068 0.00000 -0.00274 -0.00274 2.06861 R21 2.06734 0.00017 0.00000 0.00012 0.00012 2.06746 A1 1.80079 0.00462 0.00000 0.02376 0.02296 1.82375 A2 2.19743 -0.00214 0.00000 0.00594 0.00519 2.20262 A3 2.27346 -0.00224 0.00000 -0.01924 -0.02009 2.25337 A4 2.09218 0.00015 0.00000 0.00996 0.00994 2.10212 A5 2.14513 0.00004 0.00000 -0.00466 -0.00469 2.14045 A6 1.99009 -0.00009 0.00000 -0.00093 -0.00096 1.98913 A7 2.15094 -0.00065 0.00000 -0.02358 -0.02357 2.12737 A8 2.11928 0.00016 0.00000 0.00200 0.00199 2.12127 A9 1.95833 0.00057 0.00000 0.01910 0.01908 1.97741 A10 1.82649 -0.00063 0.00000 -0.04959 -0.04970 1.77679 A11 2.26125 0.00022 0.00000 0.03472 0.03462 2.29588 A12 2.18873 0.00047 0.00000 0.01790 0.01778 2.20651 A13 2.24341 -0.00094 0.00000 -0.00095 -0.00095 2.24247 A14 1.91232 0.00075 0.00000 -0.00053 -0.00053 1.91179 A15 2.12716 0.00020 0.00000 0.00152 0.00152 2.12868 A16 2.27545 0.00011 0.00000 -0.00306 -0.00308 2.27237 A17 1.87195 0.00028 0.00000 0.00566 0.00564 1.87759 A18 2.13431 -0.00037 0.00000 -0.00195 -0.00197 2.13233 A19 2.03111 0.00056 0.00000 -0.00442 -0.00442 2.02669 A20 2.03940 -0.00162 0.00000 -0.01587 -0.01587 2.02353 A21 1.78698 0.00029 0.00000 -0.00717 -0.00720 1.77978 A22 1.90500 0.00000 0.00000 0.02134 0.02136 1.92636 A23 1.91902 -0.00010 0.00000 -0.01474 -0.01474 1.90428 A24 1.95539 -0.00008 0.00000 -0.00057 -0.00058 1.95482 A25 1.95726 -0.00005 0.00000 0.00225 0.00218 1.95945 A26 1.93432 -0.00004 0.00000 -0.00118 -0.00114 1.93319 A27 1.87475 0.00036 0.00000 0.01851 0.01853 1.89328 A28 1.93848 -0.00103 0.00000 -0.01198 -0.01200 1.92649 A29 1.79061 0.00075 0.00000 -0.01076 -0.01078 1.77983 A30 1.93851 0.00006 0.00000 -0.00081 -0.00078 1.93773 A31 1.95653 -0.00011 0.00000 0.00027 0.00029 1.95682 A32 1.95819 0.00000 0.00000 0.00447 0.00440 1.96259 D1 -2.35085 -0.00121 0.00000 -0.00909 -0.00946 -2.36032 D2 1.16462 -0.00149 0.00000 -0.02312 -0.02354 1.14108 D3 0.64179 0.00025 0.00000 0.05647 0.05688 0.69867 D4 -2.12592 -0.00004 0.00000 0.04243 0.04281 -2.08311 D5 0.34474 0.00106 0.00000 0.01635 0.01609 0.36083 D6 -2.67577 0.00057 0.00000 -0.01070 -0.01114 -2.68691 D7 -2.63867 -0.00054 0.00000 -0.05661 -0.05618 -2.69485 D8 0.62400 -0.00104 0.00000 -0.08367 -0.08341 0.54059 D9 0.16419 0.00002 0.00000 -0.00559 -0.00560 0.15859 D10 -3.03616 0.00057 0.00000 0.00735 0.00733 -3.02883 D11 -2.62331 -0.00030 0.00000 -0.02108 -0.02106 -2.64437 D12 0.45952 0.00026 0.00000 -0.00814 -0.00813 0.45140 D13 1.03254 -0.00094 0.00000 -0.02072 -0.02066 1.01188 D14 -2.22354 -0.00049 0.00000 0.00669 0.00656 -2.21698 D15 -2.48559 -0.00057 0.00000 -0.02494 -0.02481 -2.51041 D16 0.54150 -0.00012 0.00000 0.00246 0.00241 0.54391 D17 2.54273 -0.00025 0.00000 -0.16729 -0.16725 2.37548 D18 -0.62471 0.00004 0.00000 -0.16517 -0.16513 -0.78984 D19 -0.93748 -0.00015 0.00000 -0.17924 -0.17927 -1.11675 D20 2.17827 0.00014 0.00000 -0.17711 -0.17715 2.00112 D21 3.11928 -0.00009 0.00000 -0.00235 -0.00235 3.11693 D22 -0.04612 0.00016 0.00000 -0.00043 -0.00043 -0.04655 D23 3.02750 -0.00030 0.00000 -0.05825 -0.05825 2.96925 D24 -0.16704 0.00021 0.00000 -0.04666 -0.04665 -0.21369 D25 3.06474 -0.00003 0.00000 0.28065 0.28071 -2.93773 D26 -1.14371 0.00003 0.00000 0.28573 0.28576 -0.85795 D27 0.98155 -0.00008 0.00000 0.28864 0.28855 1.27010 D28 -1.40378 0.00028 0.00000 0.26274 0.26275 -1.14103 D29 0.71923 -0.00004 0.00000 0.26644 0.26636 0.98559 D30 2.81464 -0.00010 0.00000 0.25975 0.25983 3.07447 Item Value Threshold Converged? Maximum Force 0.009543 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.574338 0.001800 NO RMS Displacement 0.146568 0.001200 NO Predicted change in Energy=-1.169508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963423 0.110226 -0.239493 2 6 0 -0.022377 0.976970 -0.845471 3 6 0 -1.882347 1.910171 -1.083166 4 6 0 -2.110471 0.878125 -0.111976 5 1 0 0.602817 0.625749 -1.673436 6 1 0 -1.712357 1.682065 -2.140670 7 1 0 -2.936000 0.819315 0.576143 8 1 0 -0.816606 -0.933530 -0.018466 9 6 0 -2.320181 3.309552 -0.847141 10 6 0 0.498369 2.190821 -0.169857 11 8 0 -1.713008 4.332838 -1.056875 12 8 0 0.366321 2.565740 0.972253 13 8 0 -3.606058 3.312703 -0.350228 14 8 0 1.272183 2.876924 -1.083745 15 6 0 -4.167814 4.616476 -0.036357 16 1 0 -5.068920 4.346547 0.524740 17 1 0 -3.465786 5.198018 0.570093 18 1 0 -4.400834 5.139341 -0.967699 19 6 0 1.693791 4.211147 -0.686021 20 1 0 0.802761 4.847481 -0.603359 21 1 0 2.237795 4.171942 0.263088 22 1 0 2.334171 4.505739 -1.522728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415635 0.000000 3 C 2.189978 2.094481 0.000000 4 C 1.386235 2.215383 1.435399 0.000000 5 H 2.185192 1.095331 2.859055 3.140665 0.000000 6 H 2.577994 2.242929 1.095099 2.218200 2.587303 7 H 2.249251 3.245773 2.247990 1.076321 4.197773 8 H 1.076957 2.228171 3.218078 2.228211 2.680492 9 C 3.527848 3.274270 1.485152 2.548781 4.053329 10 C 2.543730 1.483598 2.565289 2.921056 2.172811 11 O 4.365827 3.763612 2.428721 3.603589 4.414262 12 O 3.044026 2.445280 3.116252 3.187177 3.289250 13 O 4.153510 4.306238 2.339974 2.867180 5.165775 14 O 3.655860 2.311382 3.299344 4.047453 2.421483 15 C 5.533143 5.575421 3.693679 4.267745 6.431552 16 H 5.948577 6.220862 4.321520 4.603019 7.130562 17 H 5.727380 5.628333 4.006306 4.578600 6.518635 18 H 6.134988 6.042446 4.096786 4.912839 6.775478 19 C 4.906906 3.664772 4.270946 5.090282 3.875603 20 H 5.068865 3.964887 4.008468 4.948148 4.359825 21 H 5.195952 4.067569 4.889129 5.467844 4.358757 22 H 5.642814 4.296999 4.970836 5.908015 4.251426 6 7 8 9 10 6 H 0.000000 7 H 3.102050 0.000000 8 H 3.485320 2.813869 0.000000 9 C 2.165960 2.933642 4.577247 0.000000 10 C 3.005037 3.772591 3.393177 3.107169 0.000000 11 O 2.863776 4.062919 5.442101 1.208206 3.203939 12 O 3.846046 3.756625 3.824360 3.328775 1.209305 13 O 3.074210 2.743015 5.091327 1.378555 4.258812 14 O 3.384118 4.969687 4.474083 3.626048 1.380114 15 C 4.366712 4.038683 6.483324 2.403991 5.260694 16 H 5.046820 4.122300 6.801210 3.242372 6.010352 17 H 4.773330 4.410641 6.705255 2.624361 5.030437 18 H 4.533931 4.815788 7.115301 2.773406 5.773432 19 C 4.484875 5.876440 5.763282 4.117135 2.403576 20 H 4.325390 5.621004 6.031960 3.489616 2.708952 21 H 5.251784 6.173027 5.956045 4.769850 2.671682 22 H 4.972863 6.765330 6.463423 4.852862 3.249503 11 12 13 14 15 11 O 0.000000 12 O 3.400530 0.000000 13 O 2.263551 4.252847 0.000000 14 O 3.321411 2.268160 4.952291 0.000000 15 C 2.673571 5.077519 1.453929 5.806603 0.000000 16 H 3.709964 5.737019 1.993581 6.704968 1.095300 17 H 2.543186 4.666441 2.102637 5.529106 1.094905 18 H 2.807634 5.754356 2.085556 6.108610 1.093199 19 C 3.429084 2.686897 5.385941 1.454678 5.911410 20 H 2.607609 2.807023 4.675180 2.081880 5.008141 21 H 4.168577 2.566167 5.938440 2.103197 6.427994 22 H 4.077569 3.723031 6.171257 1.993379 6.670635 16 17 18 19 20 16 H 0.000000 17 H 1.815791 0.000000 18 H 1.817205 1.800712 0.000000 19 C 6.871574 5.401201 6.171332 0.000000 20 H 6.000014 4.440761 5.224493 1.098038 0.000000 21 H 7.313482 5.803268 6.820711 1.094663 1.807320 22 H 7.682657 6.204728 6.787474 1.094052 1.818583 21 22 21 H 0.000000 22 H 1.819299 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 -0.832317 2.479463 0.074182 2 6 0 -1.512352 1.348083 -0.437241 3 6 0 0.526147 0.949079 -0.705886 4 6 0 0.485956 2.067511 0.192926 5 1 0 -2.233504 1.456563 -1.254506 6 1 0 0.269842 1.049224 -1.765849 7 1 0 1.281704 2.397891 0.837984 8 1 0 -1.256895 3.454973 0.241364 9 6 0 1.341772 -0.256314 -0.410150 10 6 0 -1.656376 0.086564 0.330150 11 8 0 1.036950 -1.418995 -0.532703 12 8 0 -1.393363 -0.159071 1.484665 13 8 0 2.591405 0.128396 0.026688 14 8 0 -2.234636 -0.846457 -0.506392 15 6 0 3.501671 -0.945912 0.388889 16 1 0 4.307801 -0.400896 0.891674 17 1 0 3.006056 -1.655674 1.059277 18 1 0 3.844425 -1.446405 -0.520568 19 6 0 -2.257851 -2.214985 -0.013764 20 1 0 -1.223216 -2.574297 0.064416 21 1 0 -2.764442 -2.262707 0.955449 22 1 0 -2.814517 -2.730588 -0.801944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3129161 0.7480473 0.5454360 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3920043242 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.001855 0.002367 -0.011205 Ang= 1.33 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) = -0.150754140202 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005821509 -0.008015785 0.008254607 2 6 0.003612579 0.006807513 -0.003470472 3 6 -0.000943820 -0.005555074 0.004973675 4 6 0.002869650 0.006850229 -0.008460700 5 1 0.000403556 -0.000271823 0.000247352 6 1 -0.002528837 0.001009296 -0.001033111 7 1 0.000369019 -0.000131758 -0.000365644 8 1 0.000165207 -0.000181639 -0.000878278 9 6 0.000319613 -0.002275457 -0.000313680 10 6 0.000934860 0.000048922 0.001311106 11 8 0.000403424 0.001041199 -0.000036090 12 8 0.000203504 -0.000177499 -0.000297353 13 8 0.001683672 0.000526727 0.000179504 14 8 -0.000735157 0.000135155 0.000314928 15 6 -0.001365453 -0.000703213 0.000495113 16 1 -0.000451300 0.000767940 0.000093393 17 1 0.000286092 -0.000094271 0.000134641 18 1 -0.000039356 -0.000058751 -0.000314234 19 6 0.000721023 -0.000068073 -0.000267873 20 1 -0.000144786 -0.000001101 -0.000310000 21 1 -0.000293318 -0.000465916 -0.000412184 22 1 0.000351337 0.000813379 0.000155300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460700 RMS 0.002610141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008703640 RMS 0.001595015 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14723 -0.00098 0.00034 0.00161 0.00672 Eigenvalues --- 0.01126 0.01454 0.01497 0.02280 0.02862 Eigenvalues --- 0.03548 0.04902 0.05207 0.06003 0.06017 Eigenvalues --- 0.06041 0.06051 0.07316 0.08820 0.09041 Eigenvalues --- 0.09547 0.09824 0.11374 0.11406 0.12670 Eigenvalues --- 0.13395 0.13797 0.14174 0.14303 0.14393 Eigenvalues --- 0.14886 0.14905 0.16003 0.16726 0.17215 Eigenvalues --- 0.18036 0.21515 0.21779 0.24989 0.25875 Eigenvalues --- 0.25890 0.26270 0.26294 0.26856 0.27088 Eigenvalues --- 0.27673 0.27697 0.28277 0.31019 0.36092 Eigenvalues --- 0.36506 0.39538 0.40816 0.49593 0.50810 Eigenvalues --- 0.51626 0.55907 0.82829 0.91224 0.91590 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37196 0.34079 0.33315 -0.32215 0.30824 A10 A3 A11 D10 R6 1 -0.29794 0.17603 0.17524 -0.17266 0.17188 RFO step: Lambda0=6.927954907D-06 Lambda=-1.39323375D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08682239 RMS(Int)= 0.03835671 Iteration 2 RMS(Cart)= 0.07303098 RMS(Int)= 0.00668021 Iteration 3 RMS(Cart)= 0.00698291 RMS(Int)= 0.00016406 Iteration 4 RMS(Cart)= 0.00004356 RMS(Int)= 0.00016139 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67516 0.00870 0.00000 0.03565 0.03565 2.71081 R2 2.61960 -0.00016 0.00000 -0.00005 -0.00005 2.61955 R3 2.03515 0.00002 0.00000 -0.00570 -0.00570 2.02945 R4 2.06988 0.00013 0.00000 -0.00188 -0.00188 2.06799 R5 2.80359 0.00082 0.00000 -0.00076 -0.00076 2.80283 R6 2.71251 -0.00709 0.00000 -0.04095 -0.04095 2.67156 R7 2.06944 0.00039 0.00000 0.00230 0.00230 2.07174 R8 2.80653 -0.00096 0.00000 0.00210 0.00210 2.80863 R9 2.03395 -0.00051 0.00000 0.00585 0.00585 2.03980 R10 2.28318 0.00109 0.00000 -0.00060 -0.00060 2.28258 R11 2.60509 0.00011 0.00000 0.00152 0.00152 2.60661 R12 2.28525 -0.00036 0.00000 -0.00121 -0.00121 2.28404 R13 2.60804 0.00049 0.00000 -0.00010 -0.00010 2.60794 R14 2.74753 0.00062 0.00000 -0.00058 -0.00058 2.74695 R15 2.74894 0.00021 0.00000 0.00012 0.00012 2.74906 R16 2.06982 0.00023 0.00000 0.00002 0.00002 2.06984 R17 2.06907 0.00021 0.00000 0.00226 0.00226 2.07133 R18 2.06585 0.00025 0.00000 -0.00125 -0.00125 2.06459 R19 2.07499 0.00009 0.00000 0.00105 0.00105 2.07604 R20 2.06861 -0.00049 0.00000 -0.00251 -0.00251 2.06610 R21 2.06746 0.00031 0.00000 0.00024 0.00024 2.06770 A1 1.82375 -0.00180 0.00000 -0.02783 -0.02823 1.79552 A2 2.20262 0.00054 0.00000 -0.00191 -0.00225 2.20037 A3 2.25337 0.00125 0.00000 0.02569 0.02522 2.27859 A4 2.10212 -0.00049 0.00000 -0.00812 -0.00817 2.09395 A5 2.14045 0.00103 0.00000 0.00396 0.00391 2.14436 A6 1.98913 -0.00070 0.00000 -0.00166 -0.00172 1.98741 A7 2.12737 0.00162 0.00000 0.01735 0.01705 2.14441 A8 2.12127 -0.00148 0.00000 -0.01437 -0.01457 2.10670 A9 1.97741 -0.00053 0.00000 -0.01476 -0.01490 1.96251 A10 1.77679 0.00509 0.00000 0.04534 0.04509 1.82188 A11 2.29588 -0.00284 0.00000 -0.03472 -0.03493 2.26094 A12 2.20651 -0.00227 0.00000 -0.01419 -0.01448 2.19202 A13 2.24247 0.00059 0.00000 0.01275 0.01273 2.25520 A14 1.91179 -0.00067 0.00000 -0.01060 -0.01062 1.90118 A15 2.12868 0.00008 0.00000 -0.00193 -0.00195 2.12673 A16 2.27237 0.00028 0.00000 -0.00103 -0.00104 2.27133 A17 1.87759 -0.00051 0.00000 -0.00302 -0.00302 1.87456 A18 2.13233 0.00022 0.00000 0.00395 0.00395 2.13628 A19 2.02669 0.00197 0.00000 0.00646 0.00646 2.03315 A20 2.02353 0.00065 0.00000 0.00332 0.00332 2.02685 A21 1.77978 0.00151 0.00000 0.00672 0.00663 1.78641 A22 1.92636 -0.00054 0.00000 0.02378 0.02376 1.95012 A23 1.90428 -0.00048 0.00000 -0.02704 -0.02701 1.87726 A24 1.95482 -0.00020 0.00000 -0.00141 -0.00156 1.95326 A25 1.95945 -0.00036 0.00000 -0.00213 -0.00217 1.95728 A26 1.93319 0.00012 0.00000 0.00037 0.00045 1.93363 A27 1.89328 -0.00031 0.00000 0.00159 0.00159 1.89487 A28 1.92649 -0.00092 0.00000 -0.01135 -0.01134 1.91515 A29 1.77983 0.00150 0.00000 0.01160 0.01161 1.79144 A30 1.93773 0.00031 0.00000 0.00467 0.00467 1.94240 A31 1.95682 -0.00035 0.00000 -0.00610 -0.00611 1.95071 A32 1.96259 -0.00019 0.00000 -0.00034 -0.00032 1.96227 D1 -2.36032 0.00009 0.00000 -0.02216 -0.02245 -2.38277 D2 1.14108 0.00077 0.00000 -0.00212 -0.00246 1.13863 D3 0.69867 0.00003 0.00000 -0.06954 -0.06921 0.62946 D4 -2.08311 0.00071 0.00000 -0.04951 -0.04921 -2.13233 D5 0.36083 0.00082 0.00000 -0.00242 -0.00251 0.35832 D6 -2.68691 0.00100 0.00000 0.03877 0.03832 -2.64859 D7 -2.69485 0.00093 0.00000 0.04879 0.04924 -2.64560 D8 0.54059 0.00112 0.00000 0.08998 0.09008 0.63067 D9 0.15859 -0.00012 0.00000 0.03748 0.03746 0.19605 D10 -3.02883 -0.00019 0.00000 0.03498 0.03497 -2.99386 D11 -2.64437 0.00051 0.00000 0.05766 0.05767 -2.58670 D12 0.45140 0.00044 0.00000 0.05516 0.05517 0.50657 D13 1.01188 0.00229 0.00000 0.06127 0.06159 1.07348 D14 -2.21698 0.00204 0.00000 0.02120 0.02118 -2.19580 D15 -2.51041 0.00093 0.00000 0.02038 0.02040 -2.49001 D16 0.54391 0.00068 0.00000 -0.01968 -0.02001 0.52390 D17 2.37548 0.00052 0.00000 -0.09849 -0.09872 2.27676 D18 -0.78984 0.00070 0.00000 -0.08799 -0.08819 -0.87803 D19 -1.11675 -0.00026 0.00000 -0.12958 -0.12938 -1.24614 D20 2.00112 -0.00009 0.00000 -0.11908 -0.11885 1.88227 D21 3.11693 0.00026 0.00000 0.04218 0.04222 -3.12403 D22 -0.04655 0.00044 0.00000 0.05212 0.05208 0.00553 D23 2.96925 0.00015 0.00000 0.03737 0.03737 3.00662 D24 -0.21369 0.00008 0.00000 0.03498 0.03497 -0.17872 D25 -2.93773 -0.00014 0.00000 0.39116 0.39107 -2.54666 D26 -0.85795 0.00021 0.00000 0.40388 0.40406 -0.45388 D27 1.27010 -0.00030 0.00000 0.40187 0.40177 1.67187 D28 -1.14103 0.00000 0.00000 0.06266 0.06267 -1.07836 D29 0.98559 -0.00040 0.00000 0.06238 0.06240 1.04800 D30 3.07447 -0.00021 0.00000 0.06317 0.06315 3.13762 Item Value Threshold Converged? Maximum Force 0.008704 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.668580 0.001800 NO RMS Displacement 0.142798 0.001200 NO Predicted change in Energy=-1.103800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977344 0.095451 -0.245294 2 6 0 -0.008684 0.969867 -0.841011 3 6 0 -1.876428 1.931852 -1.089841 4 6 0 -2.102535 0.899554 -0.150765 5 1 0 0.638105 0.603252 -1.644023 6 1 0 -1.758654 1.744102 -2.163523 7 1 0 -2.918065 0.860064 0.555270 8 1 0 -0.852922 -0.955569 -0.063026 9 6 0 -2.300073 3.326842 -0.800876 10 6 0 0.508631 2.181403 -0.159520 11 8 0 -1.668011 4.351861 -0.894840 12 8 0 0.388703 2.540850 0.988208 13 8 0 -3.617476 3.318850 -0.392197 14 8 0 1.263328 2.881534 -1.078663 15 6 0 -4.209395 4.610848 -0.086590 16 1 0 -4.893333 4.367178 0.733507 17 1 0 -3.451898 5.342899 0.216296 18 1 0 -4.740763 4.949375 -0.979160 19 6 0 1.721755 4.197681 -0.661677 20 1 0 0.843672 4.829224 -0.469233 21 1 0 2.347386 4.105174 0.230180 22 1 0 2.286026 4.542068 -1.533588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434498 0.000000 3 C 2.212234 2.115608 0.000000 4 C 1.386208 2.205809 1.413728 0.000000 5 H 2.196356 1.094336 2.897442 3.135079 0.000000 6 H 2.647282 2.326128 1.096318 2.209685 2.704787 7 H 2.234263 3.228955 2.222639 1.079414 4.189175 8 H 1.073939 2.241719 3.230962 2.238462 2.674441 9 C 3.535558 3.287461 1.486261 2.520593 4.094109 10 C 2.562553 1.483194 2.572213 2.908849 2.170501 11 O 4.360729 3.767512 2.436782 3.558213 4.464472 12 O 3.060652 2.443757 3.133686 3.193334 3.277976 13 O 4.169194 4.329265 2.332749 2.864669 5.201106 14 O 3.671154 2.308454 3.280257 4.014756 2.429218 15 C 5.555191 5.609978 3.691377 4.268100 6.479558 16 H 5.877131 6.154723 4.284521 4.538161 7.100464 17 H 5.819982 5.665423 3.977856 4.658200 6.530939 18 H 6.185665 6.184507 4.161983 4.903828 6.947160 19 C 4.928164 3.666791 4.273667 5.075812 3.880621 20 H 5.076894 3.969806 4.022296 4.921774 4.391039 21 H 5.230467 4.065546 4.930151 5.497537 4.324087 22 H 5.664069 4.301857 4.933170 5.868523 4.271078 6 7 8 9 10 6 H 0.000000 7 H 3.085059 0.000000 8 H 3.538455 2.818445 0.000000 9 C 2.157546 2.882019 4.580143 0.000000 10 C 3.057424 3.741538 3.421072 3.100353 0.000000 11 O 2.901410 3.982222 5.433700 1.207889 3.160594 12 O 3.896069 3.734594 3.856381 3.323872 1.208662 13 O 3.012083 2.726261 5.101154 1.379359 4.286336 14 O 3.406324 4.923425 4.498154 3.601846 1.380063 15 C 4.305579 4.018444 6.500112 2.409229 5.307286 16 H 5.009942 4.029057 6.729861 3.187731 5.895449 17 H 4.634862 4.527216 6.819340 2.534921 5.081543 18 H 4.535356 4.732775 7.129023 2.936216 5.990793 19 C 4.515400 5.843678 5.791660 4.117383 2.406077 20 H 4.377293 5.563676 6.042124 3.500039 2.686843 21 H 5.306980 6.193657 5.994919 4.823667 2.689569 22 H 4.958312 6.708430 6.499196 4.800619 3.258823 11 12 13 14 15 11 O 0.000000 12 O 3.325012 0.000000 13 O 2.262780 4.308163 0.000000 14 O 3.284570 2.270019 4.948204 0.000000 15 C 2.679360 5.155830 1.453623 5.824553 0.000000 16 H 3.613094 5.594663 1.998502 6.587531 1.095311 17 H 2.323581 4.816382 2.120013 5.474357 1.096102 18 H 3.131443 5.998578 2.065166 6.350982 1.092535 19 C 3.401272 2.691512 5.417781 1.454743 5.973271 20 H 2.591827 2.750960 4.710520 2.083510 5.072237 21 H 4.177313 2.618808 6.048573 2.094170 6.583876 22 H 4.009811 3.736864 6.135989 2.002559 6.654999 16 17 18 19 20 16 H 0.000000 17 H 1.815840 0.000000 18 H 1.815339 1.801430 0.000000 19 C 6.762740 5.371131 6.513829 0.000000 20 H 5.879906 4.380152 5.608954 1.098595 0.000000 21 H 7.262920 5.929912 7.239961 1.093335 1.809581 22 H 7.530836 6.052040 7.060386 1.094181 1.815405 21 22 21 H 0.000000 22 H 1.818108 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 -0.819304 2.497511 0.091107 2 6 0 -1.519887 1.360021 -0.431467 3 6 0 0.535652 0.939362 -0.702774 4 6 0 0.486531 2.041240 0.181578 5 1 0 -2.259975 1.491700 -1.226766 6 1 0 0.347531 1.031346 -1.778907 7 1 0 1.273981 2.340865 0.856323 8 1 0 -1.226462 3.481345 0.231245 9 6 0 1.335690 -0.267562 -0.367743 10 6 0 -1.666170 0.089816 0.320229 11 8 0 1.010901 -1.430658 -0.394475 12 8 0 -1.426774 -0.162519 1.477761 13 8 0 2.607589 0.124928 -0.006004 14 8 0 -2.216485 -0.838126 -0.540382 15 6 0 3.541045 -0.935840 0.335249 16 1 0 4.147896 -0.470656 1.119494 17 1 0 3.022978 -1.831792 0.696244 18 1 0 4.126287 -1.160385 -0.559572 19 6 0 -2.282833 -2.206200 -0.050232 20 1 0 -1.260127 -2.559981 0.139035 21 1 0 -2.890390 -2.243828 0.857975 22 1 0 -2.747909 -2.737707 -0.885957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3251974 0.7433847 0.5415452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2929706524 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001830 0.002330 0.001035 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) = -0.150556356640 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007379584 0.007248018 -0.007218140 2 6 -0.004715892 -0.005974191 0.003399449 3 6 0.000855238 0.003287956 -0.004891443 4 6 -0.003951789 -0.003898885 0.007197425 5 1 -0.000525335 0.000104808 -0.000181665 6 1 0.002082030 -0.000545862 0.000963877 7 1 -0.000667196 -0.000547045 -0.000167512 8 1 0.000078713 0.000185523 0.000702013 9 6 -0.000912272 -0.000260614 0.000482848 10 6 -0.000068624 -0.000974037 0.000105865 11 8 0.000662988 0.000249744 -0.001067360 12 8 0.000468905 0.000012778 0.000307247 13 8 0.001629359 0.001379834 -0.001153783 14 8 0.000352638 0.000220001 -0.000494125 15 6 -0.002078596 -0.001173448 0.001568899 16 1 -0.000711151 0.001431398 0.000379890 17 1 0.000572872 -0.000307482 0.000346325 18 1 -0.000122503 -0.000314682 -0.000602732 19 6 -0.000335598 -0.000019358 0.000145135 20 1 -0.000015794 0.000041896 -0.000017533 21 1 -0.000034129 0.000159098 0.000162757 22 1 0.000056551 -0.000305451 0.000032560 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379584 RMS 0.002388047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008794726 RMS 0.001543720 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14731 -0.00136 0.00060 0.00174 0.00668 Eigenvalues --- 0.01183 0.01454 0.01498 0.02283 0.02868 Eigenvalues --- 0.03543 0.04902 0.05207 0.06002 0.06017 Eigenvalues --- 0.06040 0.06051 0.07338 0.08798 0.09017 Eigenvalues --- 0.09567 0.09834 0.11371 0.11404 0.12681 Eigenvalues --- 0.13405 0.13797 0.14191 0.14323 0.14404 Eigenvalues --- 0.14878 0.14906 0.16073 0.17004 0.17240 Eigenvalues --- 0.18036 0.21524 0.21785 0.24989 0.25874 Eigenvalues --- 0.25890 0.26271 0.26294 0.26860 0.27089 Eigenvalues --- 0.27673 0.27697 0.28306 0.31019 0.36093 Eigenvalues --- 0.36506 0.39555 0.40819 0.49664 0.50811 Eigenvalues --- 0.51735 0.55907 0.82831 0.91227 0.91591 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37071 0.34050 0.33427 -0.32260 0.30899 A10 A3 A11 D10 D9 1 -0.29887 0.17506 0.17490 -0.17323 -0.17240 RFO step: Lambda0=9.312102557D-06 Lambda=-1.60990035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11797647 RMS(Int)= 0.04393129 Iteration 2 RMS(Cart)= 0.07718296 RMS(Int)= 0.00807486 Iteration 3 RMS(Cart)= 0.01032703 RMS(Int)= 0.00014514 Iteration 4 RMS(Cart)= 0.00015207 RMS(Int)= 0.00010544 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 -0.00879 0.00000 -0.04209 -0.04209 2.66872 R2 2.61955 0.00195 0.00000 0.00544 0.00544 2.62499 R3 2.02945 -0.00005 0.00000 0.00630 0.00630 2.03575 R4 2.06799 -0.00021 0.00000 0.00316 0.00316 2.07116 R5 2.80283 -0.00045 0.00000 0.00118 0.00118 2.80401 R6 2.67156 0.00569 0.00000 0.02825 0.02825 2.69981 R7 2.07174 -0.00063 0.00000 -0.00481 -0.00481 2.06693 R8 2.80863 0.00121 0.00000 0.00273 0.00273 2.81136 R9 2.03980 0.00041 0.00000 -0.00657 -0.00657 2.03323 R10 2.28258 0.00064 0.00000 0.00007 0.00007 2.28265 R11 2.60661 0.00083 0.00000 -0.00266 -0.00266 2.60395 R12 2.28404 0.00025 0.00000 0.00055 0.00055 2.28459 R13 2.60794 0.00018 0.00000 0.00079 0.00079 2.60873 R14 2.74695 0.00098 0.00000 -0.00004 -0.00004 2.74691 R15 2.74906 -0.00012 0.00000 -0.00045 -0.00045 2.74861 R16 2.06984 0.00041 0.00000 -0.00025 -0.00025 2.06959 R17 2.07133 0.00029 0.00000 0.00355 0.00355 2.07489 R18 2.06459 0.00045 0.00000 0.00074 0.00074 2.06533 R19 2.07604 0.00003 0.00000 -0.00106 -0.00106 2.07499 R20 2.06610 0.00010 0.00000 0.00233 0.00233 2.06843 R21 2.06770 -0.00009 0.00000 -0.00035 -0.00035 2.06735 A1 1.79552 0.00357 0.00000 0.02996 0.02981 1.82533 A2 2.20037 -0.00161 0.00000 -0.00288 -0.00301 2.19736 A3 2.27859 -0.00200 0.00000 -0.02316 -0.02333 2.25526 A4 2.09395 0.00003 0.00000 0.00666 0.00666 2.10062 A5 2.14436 -0.00023 0.00000 -0.00066 -0.00066 2.14370 A6 1.98741 0.00011 0.00000 -0.00606 -0.00606 1.98135 A7 2.14441 -0.00107 0.00000 -0.00691 -0.00706 2.13735 A8 2.10670 0.00101 0.00000 0.00329 0.00318 2.10988 A9 1.96251 0.00027 0.00000 0.01339 0.01330 1.97581 A10 1.82188 -0.00337 0.00000 -0.04849 -0.04885 1.77303 A11 2.26094 0.00178 0.00000 0.03104 0.03069 2.29164 A12 2.19202 0.00176 0.00000 0.02350 0.02313 2.21516 A13 2.25520 -0.00085 0.00000 -0.00652 -0.00653 2.24867 A14 1.90118 0.00003 0.00000 -0.00019 -0.00019 1.90098 A15 2.12673 0.00081 0.00000 0.00675 0.00675 2.13348 A16 2.27133 0.00013 0.00000 0.00085 0.00084 2.27217 A17 1.87456 0.00022 0.00000 0.00131 0.00130 1.87586 A18 2.13628 -0.00036 0.00000 -0.00247 -0.00248 2.13381 A19 2.03315 0.00351 0.00000 0.01704 0.01704 2.05018 A20 2.02685 -0.00064 0.00000 0.00369 0.00369 2.03054 A21 1.78641 0.00282 0.00000 0.02258 0.02254 1.80895 A22 1.95012 -0.00122 0.00000 0.01498 0.01494 1.96506 A23 1.87726 -0.00098 0.00000 -0.03387 -0.03379 1.84347 A24 1.95326 -0.00060 0.00000 -0.01008 -0.01024 1.94302 A25 1.95728 -0.00041 0.00000 -0.00300 -0.00289 1.95438 A26 1.93363 0.00046 0.00000 0.00926 0.00932 1.94295 A27 1.89487 0.00005 0.00000 -0.01054 -0.01053 1.88434 A28 1.91515 0.00028 0.00000 0.00801 0.00801 1.92316 A29 1.79144 -0.00041 0.00000 0.00677 0.00676 1.79820 A30 1.94240 -0.00009 0.00000 -0.00293 -0.00292 1.93948 A31 1.95071 0.00015 0.00000 0.00374 0.00376 1.95447 A32 1.96227 0.00002 0.00000 -0.00444 -0.00447 1.95780 D1 -2.38277 0.00084 0.00000 0.02168 0.02153 -2.36124 D2 1.13863 0.00112 0.00000 0.02307 0.02292 1.16155 D3 0.62946 0.00049 0.00000 0.04911 0.04926 0.67873 D4 -2.13233 0.00077 0.00000 0.05050 0.05065 -2.08168 D5 0.35832 0.00032 0.00000 0.00908 0.00904 0.36736 D6 -2.64859 -0.00107 0.00000 -0.03992 -0.04015 -2.68875 D7 -2.64560 0.00062 0.00000 -0.02259 -0.02235 -2.66795 D8 0.63067 -0.00077 0.00000 -0.07158 -0.07154 0.55912 D9 0.19605 0.00006 0.00000 -0.00725 -0.00725 0.18880 D10 -2.99386 -0.00010 0.00000 -0.01488 -0.01488 -3.00874 D11 -2.58670 0.00033 0.00000 -0.00839 -0.00839 -2.59509 D12 0.50657 0.00018 0.00000 -0.01602 -0.01603 0.49054 D13 1.07348 -0.00214 0.00000 -0.04546 -0.04531 1.02817 D14 -2.19580 -0.00079 0.00000 0.00209 0.00206 -2.19374 D15 -2.49001 -0.00145 0.00000 -0.01403 -0.01400 -2.50401 D16 0.52390 -0.00010 0.00000 0.03352 0.03336 0.55727 D17 2.27676 0.00037 0.00000 0.06206 0.06198 2.33874 D18 -0.87803 0.00007 0.00000 0.06474 0.06465 -0.81337 D19 -1.24614 0.00066 0.00000 0.08613 0.08622 -1.15991 D20 1.88227 0.00036 0.00000 0.08881 0.08890 1.97116 D21 -3.12403 -0.00020 0.00000 -0.01146 -0.01147 -3.13550 D22 0.00553 -0.00049 0.00000 -0.00913 -0.00912 -0.00360 D23 3.00662 -0.00032 0.00000 0.01734 0.01734 3.02396 D24 -0.17872 -0.00044 0.00000 0.01053 0.01054 -0.16818 D25 -2.54666 -0.00016 0.00000 0.40516 0.40493 -2.14173 D26 -0.45388 0.00020 0.00000 0.41372 0.41390 -0.03998 D27 1.67187 -0.00063 0.00000 0.41197 0.41201 2.08388 D28 -1.07836 -0.00027 0.00000 -0.16742 -0.16743 -1.24579 D29 1.04800 -0.00018 0.00000 -0.17272 -0.17275 0.87525 D30 3.13762 -0.00025 0.00000 -0.17050 -0.17047 2.96715 Item Value Threshold Converged? Maximum Force 0.008795 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.822969 0.001800 NO RMS Displacement 0.187992 0.001200 NO Predicted change in Energy=-1.281495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983296 0.128333 -0.282143 2 6 0 -0.031840 0.997136 -0.860327 3 6 0 -1.886942 1.934948 -1.111275 4 6 0 -2.131231 0.900393 -0.156739 5 1 0 0.602811 0.653529 -1.685183 6 1 0 -1.720156 1.727444 -2.172152 7 1 0 -2.964347 0.829364 0.520400 8 1 0 -0.845637 -0.923198 -0.092802 9 6 0 -2.318945 3.334085 -0.848485 10 6 0 0.507977 2.184360 -0.152643 11 8 0 -1.698745 4.359517 -0.999908 12 8 0 0.405449 2.515603 1.005516 13 8 0 -3.617350 3.321597 -0.387248 14 8 0 1.270028 2.895583 -1.057719 15 6 0 -4.231108 4.602306 -0.077342 16 1 0 -4.525173 4.500536 0.972699 17 1 0 -3.542250 5.445466 -0.219200 18 1 0 -5.097461 4.681279 -0.738919 19 6 0 1.771461 4.184419 -0.607118 20 1 0 0.921752 4.877629 -0.551123 21 1 0 2.260279 4.080097 0.366663 22 1 0 2.476749 4.463937 -1.395319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412227 0.000000 3 C 2.183550 2.093769 0.000000 4 C 1.389084 2.216267 1.428678 0.000000 5 H 2.181763 1.096009 2.858370 3.141985 0.000000 6 H 2.583070 2.259346 1.093772 2.216955 2.605112 7 H 2.249462 3.245636 2.246214 1.075939 4.197634 8 H 1.077273 2.222396 3.207897 2.232112 2.668286 9 C 3.518742 3.269912 1.487707 2.537048 4.052420 10 C 2.543209 1.483819 2.591682 2.934962 2.168206 11 O 4.350859 3.755484 2.434411 3.586575 4.416006 12 O 3.047251 2.445063 3.173803 3.224048 3.278130 13 O 4.140799 4.299163 2.332664 2.850248 5.158778 14 O 3.651939 2.310394 3.300326 4.044887 2.421919 15 C 5.532329 5.589649 3.698504 4.256754 6.445524 16 H 5.765039 5.985302 4.229119 4.468515 6.939743 17 H 5.901196 5.702777 3.982409 4.759472 6.503330 18 H 6.153398 6.264835 4.241275 4.840719 7.043528 19 C 4.913871 3.670801 4.324143 5.120417 3.872357 20 H 5.124194 4.007888 4.106325 5.029379 4.385298 21 H 5.153461 4.032860 4.897490 5.447002 4.324192 22 H 5.657608 4.312533 5.051561 5.955368 4.256157 6 7 8 9 10 6 H 0.000000 7 H 3.099096 0.000000 8 H 3.480572 2.817165 0.000000 9 C 2.166089 2.926435 4.567949 0.000000 10 C 3.041671 3.787615 3.390098 3.130104 0.000000 11 O 2.881392 4.046612 5.427496 1.207927 3.212287 12 O 3.903456 3.799246 3.820586 3.395520 1.208953 13 O 3.053941 2.731568 5.078127 1.377952 4.285635 14 O 3.398192 4.968868 4.471039 3.621711 1.380480 15 C 4.354072 4.024559 6.480189 2.420622 5.320814 16 H 5.044626 4.014755 6.640118 3.089459 5.653642 17 H 4.577962 4.710561 6.917195 2.520001 5.200345 18 H 4.710147 4.579663 7.064392 3.089836 6.164354 19 C 4.547246 5.912323 5.762072 4.184823 2.408979 20 H 4.419398 5.713000 6.081391 3.601814 2.753851 21 H 5.274885 6.155292 5.906842 4.796083 2.633261 22 H 5.070096 6.818036 6.461889 4.957244 3.258340 11 12 13 14 15 11 O 0.000000 12 O 3.442293 0.000000 13 O 2.265762 4.332705 0.000000 14 O 3.310598 2.269102 4.951514 0.000000 15 C 2.706093 5.198517 1.453601 5.842649 0.000000 16 H 3.449603 5.315268 2.015811 6.346876 1.095179 17 H 2.277565 5.066395 2.131830 5.510267 1.097983 18 H 3.423874 6.165649 2.040376 6.620820 1.092926 19 C 3.496752 2.692865 5.461876 1.454502 6.040375 20 H 2.708662 2.875562 4.801201 2.075197 5.181914 21 H 4.197554 2.509217 5.974130 2.100603 6.527477 22 H 4.195474 3.721598 6.281655 2.007457 6.837511 16 17 18 19 20 16 H 0.000000 17 H 1.810981 0.000000 18 H 1.813785 1.809080 0.000000 19 C 6.499489 5.475057 6.888130 0.000000 20 H 5.668617 4.512197 6.025342 1.098035 0.000000 21 H 6.825424 5.989726 7.464588 1.094566 1.808326 22 H 7.391600 6.210878 7.605705 1.093993 1.817092 21 22 21 H 0.000000 22 H 1.816252 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 -0.773595 2.479123 0.070178 2 6 0 -1.470822 1.365711 -0.448062 3 6 0 0.562059 0.935999 -0.706152 4 6 0 0.538417 2.041337 0.198719 5 1 0 -2.184230 1.492637 -1.270362 6 1 0 0.332700 1.043378 -1.770202 7 1 0 1.332403 2.359278 0.851514 8 1 0 -1.180232 3.465463 0.219502 9 6 0 1.349944 -0.287462 -0.396876 10 6 0 -1.670365 0.112518 0.320969 11 8 0 1.019061 -1.445397 -0.490620 12 8 0 -1.469209 -0.126484 1.488864 13 8 0 2.605376 0.085956 0.031142 14 8 0 -2.230558 -0.814467 -0.534956 15 6 0 3.538112 -0.973560 0.378110 16 1 0 3.808854 -0.749966 1.415472 17 1 0 3.093219 -1.973331 0.288132 18 1 0 4.386011 -0.853301 -0.300928 19 6 0 -2.369742 -2.167425 -0.019488 20 1 0 -1.367078 -2.610519 0.043873 21 1 0 -2.855972 -2.149950 0.960997 22 1 0 -2.987077 -2.657991 -0.777818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3240297 0.7319689 0.5385309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4613364043 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000858 0.002504 0.007814 Ang= -0.95 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) = -0.150650198108 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008667470 -0.009654962 0.008249275 2 6 0.005204585 0.008327236 -0.004620979 3 6 -0.000457975 0.000441720 0.003511241 4 6 0.004406421 0.001081561 -0.005877214 5 1 0.000208133 -0.000311747 0.000041440 6 1 -0.001438735 0.000628474 -0.001088919 7 1 0.000314262 0.000325131 -0.000015422 8 1 -0.000175628 -0.000074756 -0.000190176 9 6 0.000145794 -0.001787448 0.000763636 10 6 0.000660302 0.001056081 0.000765101 11 8 0.000203793 0.000588173 -0.000833436 12 8 -0.000087844 -0.000140514 -0.000573276 13 8 0.000900391 0.000872589 -0.002029954 14 8 0.000418016 -0.000248482 -0.000505067 15 6 -0.000519439 -0.000687653 0.002276638 16 1 -0.000736531 0.001539906 0.000526104 17 1 0.000478113 -0.001327920 -0.000289642 18 1 -0.000071091 -0.000295505 -0.000587974 19 6 -0.000518342 0.000070858 0.000715566 20 1 0.000079921 0.000024556 -0.000088380 21 1 -0.000054598 0.000120429 0.000039749 22 1 -0.000292078 -0.000547725 -0.000188310 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654962 RMS 0.002618521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010729630 RMS 0.001610357 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14729 -0.00096 0.00044 0.00167 0.00668 Eigenvalues --- 0.01189 0.01455 0.01503 0.02280 0.02869 Eigenvalues --- 0.03547 0.04903 0.05206 0.06002 0.06017 Eigenvalues --- 0.06037 0.06051 0.07348 0.08845 0.09057 Eigenvalues --- 0.09589 0.09840 0.11365 0.11402 0.12687 Eigenvalues --- 0.13415 0.13797 0.14191 0.14327 0.14404 Eigenvalues --- 0.14865 0.14906 0.16103 0.17153 0.17456 Eigenvalues --- 0.18035 0.21523 0.21785 0.25000 0.25874 Eigenvalues --- 0.25891 0.26273 0.26294 0.26861 0.27089 Eigenvalues --- 0.27673 0.27697 0.28336 0.31037 0.36095 Eigenvalues --- 0.36508 0.39560 0.40830 0.49733 0.50810 Eigenvalues --- 0.51772 0.55933 0.82831 0.91227 0.91591 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37203 0.33962 0.33504 -0.32158 0.30800 A10 A11 A3 D10 R6 1 -0.29895 0.17614 0.17504 -0.17312 0.17252 RFO step: Lambda0=3.433753381D-05 Lambda=-1.52791819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16676203 RMS(Int)= 0.03945594 Iteration 2 RMS(Cart)= 0.07695303 RMS(Int)= 0.00654833 Iteration 3 RMS(Cart)= 0.00688110 RMS(Int)= 0.00007748 Iteration 4 RMS(Cart)= 0.00004246 RMS(Int)= 0.00007230 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66872 0.01073 0.00000 0.04502 0.04502 2.71374 R2 2.62499 -0.00223 0.00000 -0.00129 -0.00129 2.62370 R3 2.03575 0.00002 0.00000 -0.00657 -0.00657 2.02919 R4 2.07116 0.00019 0.00000 -0.00337 -0.00337 2.06778 R5 2.80401 0.00042 0.00000 -0.00196 -0.00196 2.80205 R6 2.69981 -0.00178 0.00000 -0.02031 -0.02031 2.67950 R7 2.06693 0.00072 0.00000 0.00462 0.00462 2.07155 R8 2.81136 -0.00118 0.00000 -0.00370 -0.00370 2.80766 R9 2.03323 -0.00027 0.00000 0.00644 0.00644 2.03967 R10 2.28265 0.00071 0.00000 0.00234 0.00234 2.28499 R11 2.60395 -0.00008 0.00000 -0.00257 -0.00257 2.60138 R12 2.28459 -0.00058 0.00000 0.00012 0.00012 2.28471 R13 2.60873 -0.00048 0.00000 -0.00134 -0.00134 2.60739 R14 2.74691 0.00009 0.00000 0.00161 0.00161 2.74852 R15 2.74861 -0.00042 0.00000 -0.00052 -0.00052 2.74809 R16 2.06959 0.00056 0.00000 -0.00161 -0.00161 2.06798 R17 2.07489 -0.00068 0.00000 0.00000 0.00000 2.07489 R18 2.06533 0.00039 0.00000 0.00290 0.00290 2.06823 R19 2.07499 -0.00005 0.00000 -0.00195 -0.00195 2.07304 R20 2.06843 0.00000 0.00000 0.00154 0.00154 2.06997 R21 2.06735 -0.00019 0.00000 -0.00012 -0.00012 2.06722 A1 1.82533 -0.00397 0.00000 -0.02840 -0.02841 1.79692 A2 2.19736 0.00205 0.00000 0.00905 0.00904 2.20640 A3 2.25526 0.00191 0.00000 0.02025 0.02024 2.27550 A4 2.10062 -0.00040 0.00000 -0.01053 -0.01056 2.09006 A5 2.14370 0.00039 0.00000 0.00267 0.00266 2.14635 A6 1.98135 0.00005 0.00000 0.01126 0.01125 1.99261 A7 2.13735 0.00066 0.00000 0.00980 0.00981 2.14716 A8 2.10988 -0.00010 0.00000 0.00312 0.00312 2.11300 A9 1.97581 -0.00078 0.00000 -0.01101 -0.01102 1.96479 A10 1.77303 0.00461 0.00000 0.04887 0.04881 1.82183 A11 2.29164 -0.00225 0.00000 -0.02767 -0.02773 2.26391 A12 2.21516 -0.00245 0.00000 -0.02284 -0.02291 2.19225 A13 2.24867 -0.00021 0.00000 -0.00963 -0.00964 2.23903 A14 1.90098 0.00013 0.00000 0.00743 0.00741 1.90840 A15 2.13348 0.00007 0.00000 0.00210 0.00208 2.13556 A16 2.27217 0.00009 0.00000 0.00190 0.00189 2.27406 A17 1.87586 -0.00028 0.00000 -0.00191 -0.00191 1.87395 A18 2.13381 0.00020 0.00000 0.00032 0.00031 2.13412 A19 2.05018 0.00019 0.00000 0.00224 0.00224 2.05242 A20 2.03054 -0.00081 0.00000 0.00287 0.00287 2.03340 A21 1.80895 0.00334 0.00000 0.04393 0.04400 1.85295 A22 1.96506 -0.00252 0.00000 -0.01140 -0.01152 1.95354 A23 1.84347 -0.00081 0.00000 -0.03291 -0.03295 1.81052 A24 1.94302 -0.00021 0.00000 -0.00755 -0.00757 1.93545 A25 1.95438 -0.00014 0.00000 0.00018 0.00040 1.95478 A26 1.94295 0.00042 0.00000 0.00832 0.00806 1.95102 A27 1.88434 0.00016 0.00000 -0.01133 -0.01132 1.87302 A28 1.92316 0.00036 0.00000 0.01221 0.01222 1.93538 A29 1.79820 -0.00107 0.00000 -0.00258 -0.00259 1.79562 A30 1.93948 0.00004 0.00000 -0.00156 -0.00154 1.93795 A31 1.95447 0.00015 0.00000 0.00303 0.00301 1.95748 A32 1.95780 0.00030 0.00000 0.00005 0.00004 1.95784 D1 -2.36124 -0.00029 0.00000 -0.01210 -0.01211 -2.37335 D2 1.16155 -0.00042 0.00000 -0.02524 -0.02519 1.13636 D3 0.67873 -0.00034 0.00000 -0.00251 -0.00256 0.67617 D4 -2.08168 -0.00047 0.00000 -0.01565 -0.01563 -2.09731 D5 0.36736 -0.00073 0.00000 -0.00094 -0.00089 0.36647 D6 -2.68875 0.00041 0.00000 0.02012 0.02010 -2.66864 D7 -2.66795 -0.00067 0.00000 -0.00990 -0.00989 -2.67784 D8 0.55912 0.00047 0.00000 0.01115 0.01110 0.57023 D9 0.18880 -0.00023 0.00000 -0.03320 -0.03316 0.15564 D10 -3.00874 0.00012 0.00000 -0.02683 -0.02680 -3.03554 D11 -2.59509 -0.00025 0.00000 -0.04131 -0.04135 -2.63644 D12 0.49054 0.00010 0.00000 -0.03495 -0.03498 0.45556 D13 1.02817 0.00182 0.00000 0.01347 0.01348 1.04165 D14 -2.19374 0.00074 0.00000 -0.00689 -0.00693 -2.20067 D15 -2.50401 0.00094 0.00000 0.01708 0.01712 -2.48688 D16 0.55727 -0.00014 0.00000 -0.00327 -0.00329 0.55398 D17 2.33874 0.00069 0.00000 0.14188 0.14188 2.48062 D18 -0.81337 0.00026 0.00000 0.13132 0.13135 -0.68202 D19 -1.15991 0.00017 0.00000 0.14924 0.14921 -1.01070 D20 1.97116 -0.00026 0.00000 0.13868 0.13868 2.10984 D21 -3.13550 -0.00013 0.00000 -0.04204 -0.04201 3.10567 D22 -0.00360 -0.00052 0.00000 -0.05185 -0.05188 -0.05548 D23 3.02396 -0.00061 0.00000 0.00900 0.00901 3.03296 D24 -0.16818 -0.00030 0.00000 0.01482 0.01482 -0.15336 D25 -2.14173 0.00004 0.00000 0.35451 0.35430 -1.78744 D26 -0.03998 0.00055 0.00000 0.36687 0.36667 0.32669 D27 2.08388 -0.00094 0.00000 0.34868 0.34909 2.43297 D28 -1.24579 -0.00030 0.00000 -0.21307 -0.21304 -1.45882 D29 0.87525 0.00006 0.00000 -0.21472 -0.21474 0.66051 D30 2.96715 -0.00001 0.00000 -0.21026 -0.21027 2.75688 Item Value Threshold Converged? Maximum Force 0.010730 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.928158 0.001800 NO RMS Displacement 0.223192 0.001200 NO Predicted change in Energy=-1.218627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006366 0.106678 -0.299850 2 6 0 -0.015851 0.991914 -0.845262 3 6 0 -1.886923 1.932409 -1.198496 4 6 0 -2.145465 0.899572 -0.262052 5 1 0 0.667128 0.631070 -1.620283 6 1 0 -1.688489 1.740941 -2.259466 7 1 0 -3.004216 0.842393 0.389310 8 1 0 -0.877275 -0.936403 -0.079938 9 6 0 -2.331758 3.326983 -0.944072 10 6 0 0.453706 2.209516 -0.141274 11 8 0 -1.754955 4.356932 -1.205961 12 8 0 0.242458 2.591225 0.986288 13 8 0 -3.576563 3.308515 -0.356597 14 8 0 1.291297 2.886698 -1.003615 15 6 0 -4.165879 4.585669 0.013568 16 1 0 -4.034013 4.679828 1.095833 17 1 0 -3.691505 5.424201 -0.513122 18 1 0 -5.219074 4.475829 -0.263123 19 6 0 1.758561 4.191577 -0.563472 20 1 0 0.977894 4.919961 -0.815333 21 1 0 1.963031 4.190644 0.512656 22 1 0 2.666282 4.338211 -1.156109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436049 0.000000 3 C 2.217259 2.123726 0.000000 4 C 1.388401 2.209959 1.417929 0.000000 5 H 2.195247 1.094224 2.897337 3.134894 0.000000 6 H 2.641250 2.314894 1.096218 2.215037 2.681287 7 H 2.237772 3.236796 2.226568 1.079349 4.190690 8 H 1.073799 2.246370 3.240469 2.238812 2.686040 9 C 3.541476 3.290249 1.485749 2.528276 4.088829 10 C 2.564933 1.482780 2.583225 2.913114 2.173593 11 O 4.409771 3.804987 2.428123 3.605107 4.463204 12 O 3.063770 2.445219 3.121151 3.181544 3.288885 13 O 4.106202 4.275992 2.336097 2.803567 5.174411 14 O 3.674650 2.307362 3.324113 4.038554 2.420274 15 C 5.490183 5.556564 3.701693 4.212523 6.454942 16 H 5.659353 5.789143 4.173997 4.438558 6.772772 17 H 5.960831 5.767661 3.989846 4.788062 6.572487 18 H 6.069410 6.288885 4.295014 4.715579 7.160407 19 C 4.939708 3.669576 4.335510 5.115620 3.871083 20 H 5.231702 4.051911 4.156857 5.121037 4.374826 21 H 5.114319 3.998973 4.780147 5.320814 4.347339 22 H 5.668103 4.299787 5.149889 5.981345 4.237330 6 7 8 9 10 6 H 0.000000 7 H 3.091042 0.000000 8 H 3.546347 2.812150 0.000000 9 C 2.158608 2.898844 4.586797 0.000000 10 C 3.048820 3.756031 3.416442 3.106772 0.000000 11 O 2.820939 4.056788 5.482485 1.209165 3.259316 12 O 3.871235 3.735731 3.851596 3.300639 1.209018 13 O 3.105322 2.639265 5.038058 1.376593 4.182970 14 O 3.430605 4.956900 4.491323 3.650195 1.379770 15 C 4.404160 3.937355 6.427825 2.421852 5.197177 16 H 5.039501 4.035538 6.549006 2.981455 5.269962 17 H 4.541827 4.720139 6.968846 2.536326 5.258826 18 H 4.891833 4.305012 6.940968 3.181216 6.109948 19 C 4.556772 5.899904 5.785984 4.197986 2.410283 20 H 4.393324 5.825369 6.187039 3.675316 2.841767 21 H 5.198009 5.991622 5.891104 4.616619 2.574986 22 H 5.189147 6.838392 6.444880 5.103719 3.233686 11 12 13 14 15 11 O 0.000000 12 O 3.451570 0.000000 13 O 2.266904 4.111298 0.000000 14 O 3.388537 2.268718 4.928755 0.000000 15 C 2.711481 4.935325 1.454454 5.805337 0.000000 16 H 3.255246 4.760511 2.049222 5.998493 1.094327 17 H 2.317179 5.074451 2.124579 5.613183 1.097984 18 H 3.592103 5.911099 2.017226 6.742299 1.094460 19 C 3.575602 2.694708 5.411668 1.454225 5.965507 20 H 2.817456 3.034752 4.852863 2.065873 5.220846 21 H 4.099355 2.396422 5.676342 2.109639 6.161873 22 H 4.421558 3.676513 6.377508 2.005175 6.935980 16 17 18 19 20 16 H 0.000000 17 H 1.805586 0.000000 18 H 1.814593 1.815317 0.000000 19 C 6.045295 5.587944 6.989879 0.000000 20 H 5.369305 4.706260 6.237356 1.097004 0.000000 21 H 6.045158 5.877726 7.229509 1.095381 1.807194 22 H 7.076857 6.481841 7.936952 1.093928 1.818025 21 22 21 H 0.000000 22 H 1.816897 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 -0.764920 2.505661 0.109003 2 6 0 -1.498591 1.377002 -0.391089 3 6 0 0.547504 0.944423 -0.760660 4 6 0 0.541742 2.037505 0.142480 5 1 0 -2.263076 1.523787 -1.160076 6 1 0 0.290770 1.044748 -1.821658 7 1 0 1.365308 2.336010 0.773058 8 1 0 -1.157921 3.485689 0.304296 9 6 0 1.343683 -0.278104 -0.479635 10 6 0 -1.624758 0.101669 0.354729 11 8 0 1.051181 -1.430153 -0.701685 12 8 0 -1.305164 -0.176874 1.486982 13 8 0 2.549105 0.081354 0.079610 14 8 0 -2.269533 -0.796289 -0.470924 15 6 0 3.455870 -0.986715 0.470051 16 1 0 3.368704 -1.078272 1.557052 17 1 0 3.208598 -1.935621 -0.023916 18 1 0 4.440045 -0.615663 0.167460 19 6 0 -2.374575 -2.163449 0.013439 20 1 0 -1.434924 -2.671453 -0.236373 21 1 0 -2.556677 -2.182281 1.093413 22 1 0 -3.221281 -2.559193 -0.555026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013777 0.7450681 0.5480707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8433786187 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006988 -0.005267 0.000694 Ang= -1.01 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) = -0.150904970129 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006260815 0.010833985 -0.004309567 2 6 -0.006164956 -0.007158891 0.003064069 3 6 0.001231649 0.000811839 -0.001527970 4 6 -0.001730975 -0.003639304 0.002083758 5 1 0.000030495 0.000119859 0.000184523 6 1 0.001199302 -0.000535082 0.001117945 7 1 -0.000112025 0.000126067 0.000245828 8 1 0.000162818 0.000099800 -0.000675680 9 6 0.000006184 0.000895072 0.000142469 10 6 -0.000766804 -0.001172057 -0.000924511 11 8 -0.000592551 -0.000327369 -0.000033978 12 8 0.000232823 0.000030901 0.000802654 13 8 -0.000407622 0.000774279 -0.000150508 14 8 0.000306131 -0.000215694 0.000118992 15 6 0.000308847 -0.000175098 -0.000056256 16 1 0.000006303 0.000224467 0.000307481 17 1 0.000039838 -0.001096316 -0.000146719 18 1 0.000026934 0.000150246 -0.000062414 19 6 0.000041637 0.000042627 -0.000253559 20 1 -0.000200206 0.000031400 0.000047030 21 1 0.000088304 -0.000020961 0.000009181 22 1 0.000033058 0.000200229 0.000017232 ------------------------------------------------------------------- Cartesian Forces: Max 0.010833985 RMS 0.002166957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010597792 RMS 0.001413142 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14733 -0.00104 0.00064 0.00165 0.00670 Eigenvalues --- 0.01189 0.01453 0.01504 0.02281 0.02869 Eigenvalues --- 0.03549 0.04903 0.05207 0.06003 0.06017 Eigenvalues --- 0.06034 0.06051 0.07354 0.08834 0.09067 Eigenvalues --- 0.09604 0.09839 0.11359 0.11400 0.12693 Eigenvalues --- 0.13418 0.13798 0.14191 0.14310 0.14408 Eigenvalues --- 0.14855 0.14905 0.16141 0.17160 0.17700 Eigenvalues --- 0.18037 0.21525 0.21785 0.25014 0.25872 Eigenvalues --- 0.25891 0.26270 0.26294 0.26863 0.27089 Eigenvalues --- 0.27673 0.27697 0.28359 0.31061 0.36099 Eigenvalues --- 0.36508 0.39562 0.40843 0.49806 0.50816 Eigenvalues --- 0.51813 0.55951 0.82862 0.91229 0.91591 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37142 0.34003 0.33459 -0.32125 0.30897 A10 A11 A3 D10 R6 1 -0.29943 0.17596 0.17500 -0.17342 0.17261 RFO step: Lambda0=1.118892725D-05 Lambda=-1.36318088D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09637210 RMS(Int)= 0.04580502 Iteration 2 RMS(Cart)= 0.07754542 RMS(Int)= 0.00948849 Iteration 3 RMS(Cart)= 0.01410105 RMS(Int)= 0.00022152 Iteration 4 RMS(Cart)= 0.00028739 RMS(Int)= 0.00005272 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71374 -0.01060 0.00000 -0.04197 -0.04197 2.67177 R2 2.62370 -0.00152 0.00000 -0.00114 -0.00114 2.62256 R3 2.02919 -0.00022 0.00000 0.00543 0.00543 2.03462 R4 2.06778 -0.00015 0.00000 0.00395 0.00395 2.07174 R5 2.80205 -0.00108 0.00000 -0.00111 -0.00111 2.80093 R6 2.67950 0.00113 0.00000 0.01321 0.01321 2.69271 R7 2.07155 -0.00077 0.00000 -0.00366 -0.00366 2.06790 R8 2.80766 0.00060 0.00000 0.00001 0.00001 2.80766 R9 2.03967 0.00023 0.00000 -0.00350 -0.00350 2.03618 R10 2.28499 -0.00055 0.00000 0.00008 0.00008 2.28507 R11 2.60138 -0.00002 0.00000 0.00099 0.00099 2.60238 R12 2.28471 0.00072 0.00000 0.00068 0.00068 2.28539 R13 2.60739 0.00022 0.00000 0.00085 0.00085 2.60823 R14 2.74852 -0.00093 0.00000 -0.00130 -0.00130 2.74722 R15 2.74809 0.00016 0.00000 -0.00011 -0.00011 2.74797 R16 2.06798 0.00032 0.00000 0.00064 0.00064 2.06862 R17 2.07489 -0.00075 0.00000 -0.00189 -0.00189 2.07300 R18 2.06823 -0.00003 0.00000 0.00070 0.00070 2.06893 R19 2.07304 0.00015 0.00000 0.00000 0.00000 2.07304 R20 2.06997 0.00003 0.00000 0.00061 0.00061 2.07058 R21 2.06722 0.00004 0.00000 -0.00003 -0.00003 2.06719 A1 1.79692 0.00249 0.00000 0.02491 0.02481 1.82173 A2 2.20640 -0.00164 0.00000 -0.01555 -0.01564 2.19076 A3 2.27550 -0.00094 0.00000 -0.01161 -0.01170 2.26379 A4 2.09006 0.00043 0.00000 0.00656 0.00654 2.09660 A5 2.14635 -0.00047 0.00000 0.00213 0.00212 2.14847 A6 1.99261 -0.00002 0.00000 -0.01161 -0.01162 1.98099 A7 2.14716 -0.00103 0.00000 -0.00876 -0.00876 2.13840 A8 2.11300 0.00081 0.00000 0.00189 0.00188 2.11488 A9 1.96479 0.00032 0.00000 0.00441 0.00439 1.96918 A10 1.82183 -0.00369 0.00000 -0.03580 -0.03584 1.78599 A11 2.26391 0.00199 0.00000 0.02265 0.02261 2.28651 A12 2.19225 0.00172 0.00000 0.01171 0.01168 2.20393 A13 2.23903 0.00002 0.00000 -0.00241 -0.00242 2.23661 A14 1.90840 0.00057 0.00000 0.00570 0.00569 1.91409 A15 2.13556 -0.00059 0.00000 -0.00341 -0.00342 2.13214 A16 2.27406 0.00006 0.00000 0.00165 0.00165 2.27571 A17 1.87395 -0.00006 0.00000 -0.00085 -0.00085 1.87309 A18 2.13412 0.00000 0.00000 -0.00083 -0.00083 2.13329 A19 2.05242 -0.00149 0.00000 -0.00451 -0.00451 2.04792 A20 2.03340 0.00004 0.00000 0.00132 0.00132 2.03473 A21 1.85295 0.00059 0.00000 0.03403 0.03406 1.88701 A22 1.95354 -0.00145 0.00000 -0.00741 -0.00750 1.94604 A23 1.81052 0.00033 0.00000 -0.02858 -0.02860 1.78192 A24 1.93545 0.00030 0.00000 -0.00412 -0.00417 1.93129 A25 1.95478 0.00010 0.00000 0.00098 0.00113 1.95591 A26 1.95102 0.00011 0.00000 0.00510 0.00493 1.95595 A27 1.87302 -0.00016 0.00000 -0.00338 -0.00338 1.86964 A28 1.93538 -0.00004 0.00000 0.00199 0.00199 1.93736 A29 1.79562 0.00034 0.00000 0.00306 0.00306 1.79867 A30 1.93795 -0.00001 0.00000 0.00006 0.00006 1.93800 A31 1.95748 -0.00002 0.00000 -0.00017 -0.00017 1.95731 A32 1.95784 -0.00009 0.00000 -0.00140 -0.00140 1.95644 D1 -2.37335 0.00063 0.00000 0.01689 0.01686 -2.35648 D2 1.13636 0.00084 0.00000 0.02881 0.02881 1.16517 D3 0.67617 -0.00031 0.00000 -0.00702 -0.00703 0.66914 D4 -2.09731 -0.00010 0.00000 0.00489 0.00492 -2.09239 D5 0.36647 -0.00072 0.00000 -0.01454 -0.01459 0.35188 D6 -2.66864 -0.00097 0.00000 0.00032 0.00035 -2.66829 D7 -2.67784 0.00032 0.00000 0.01089 0.01085 -2.66699 D8 0.57023 0.00007 0.00000 0.02575 0.02580 0.59602 D9 0.15564 0.00020 0.00000 0.01249 0.01252 0.16816 D10 -3.03554 0.00019 0.00000 0.01169 0.01171 -3.02383 D11 -2.63644 0.00030 0.00000 0.02048 0.02046 -2.61598 D12 0.45556 0.00029 0.00000 0.01968 0.01966 0.47522 D13 1.04165 -0.00120 0.00000 0.00426 0.00420 1.04584 D14 -2.20067 -0.00092 0.00000 -0.00874 -0.00870 -2.20938 D15 -2.48688 -0.00081 0.00000 -0.00264 -0.00267 -2.48956 D16 0.55398 -0.00053 0.00000 -0.01563 -0.01557 0.53841 D17 2.48062 0.00024 0.00000 0.08514 0.08515 2.56577 D18 -0.68202 -0.00004 0.00000 0.07805 0.07806 -0.60396 D19 -1.01070 0.00029 0.00000 0.07622 0.07621 -0.93449 D20 2.10984 0.00002 0.00000 0.06914 0.06912 2.17896 D21 3.10567 0.00027 0.00000 0.00632 0.00632 3.11200 D22 -0.05548 0.00003 0.00000 -0.00026 -0.00026 -0.05573 D23 3.03296 -0.00026 0.00000 -0.01407 -0.01407 3.01889 D24 -0.15336 -0.00027 0.00000 -0.01471 -0.01471 -0.16807 D25 -1.78744 0.00028 0.00000 0.41742 0.41725 -1.37018 D26 0.32669 0.00019 0.00000 0.43002 0.42991 0.75659 D27 2.43297 -0.00024 0.00000 0.41473 0.41501 2.84797 D28 -1.45882 0.00025 0.00000 -0.03911 -0.03911 -1.49793 D29 0.66051 0.00010 0.00000 -0.04001 -0.04001 0.62050 D30 2.75688 0.00018 0.00000 -0.03893 -0.03892 2.71796 Item Value Threshold Converged? Maximum Force 0.010598 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.845364 0.001800 NO RMS Displacement 0.178370 0.001200 NO Predicted change in Energy=-9.867183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016772 0.123565 -0.329966 2 6 0 -0.033186 0.998847 -0.845122 3 6 0 -1.876372 1.932540 -1.218582 4 6 0 -2.174754 0.887739 -0.296758 5 1 0 0.658645 0.652956 -1.622063 6 1 0 -1.642534 1.740291 -2.270159 7 1 0 -3.047212 0.822324 0.332164 8 1 0 -0.879971 -0.926696 -0.136409 9 6 0 -2.329453 3.326289 -0.974364 10 6 0 0.448987 2.194671 -0.114093 11 8 0 -1.774654 4.356390 -1.279765 12 8 0 0.252619 2.548435 1.025591 13 8 0 -3.555042 3.311983 -0.346527 14 8 0 1.281068 2.890325 -0.967737 15 6 0 -4.139158 4.595494 0.006817 16 1 0 -3.646429 4.955065 0.915785 17 1 0 -4.030740 5.324009 -0.806133 18 1 0 -5.186373 4.329941 0.184225 19 6 0 1.745863 4.189311 -0.508180 20 1 0 0.977664 4.922804 -0.782543 21 1 0 1.916832 4.184877 0.574091 22 1 0 2.672997 4.333201 -1.070640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413840 0.000000 3 C 2.191105 2.099664 0.000000 4 C 1.387800 2.213450 1.424921 0.000000 5 H 2.181006 1.096315 2.868177 3.136830 0.000000 6 H 2.601870 2.273867 1.094283 2.214591 2.626357 7 H 2.247080 3.240604 2.237914 1.077500 4.192978 8 H 1.076674 2.219692 3.215453 2.234804 2.658911 9 C 3.520770 3.272084 1.485752 2.535667 4.061397 10 C 2.546474 1.482191 2.587644 2.936912 2.166752 11 O 4.403784 3.807194 2.426755 3.627385 4.444495 12 O 3.054322 2.445910 3.154083 3.224695 3.281428 13 O 4.075427 4.242955 2.341213 2.790095 5.143207 14 O 3.652640 2.306510 3.309033 4.050094 2.412752 15 C 5.464510 5.524552 3.703124 4.206957 6.419951 16 H 5.640069 5.639856 4.101741 4.492129 6.594124 17 H 6.029540 5.889736 4.038994 4.835766 6.668944 18 H 5.945045 6.221823 4.321054 4.598907 7.137725 19 C 4.918761 3.668462 4.326462 5.129943 3.863753 20 H 5.216829 4.052552 4.156601 5.143489 4.363276 21 H 5.090934 3.995939 4.761837 5.326403 4.345181 22 H 5.646595 4.300257 5.146049 5.997566 4.231535 6 7 8 9 10 6 H 0.000000 7 H 3.096428 0.000000 8 H 3.499601 2.824104 0.000000 9 C 2.160170 2.914109 4.570672 0.000000 10 C 3.038017 3.782313 3.392574 3.120954 0.000000 11 O 2.800413 4.087462 5.478934 1.209207 3.313065 12 O 3.886731 3.788032 3.835301 3.357376 1.209376 13 O 3.135007 2.630003 5.016628 1.377118 4.163492 14 O 3.400931 4.969947 4.464397 3.636752 1.380218 15 C 4.423792 3.941448 6.413843 2.418394 5.179734 16 H 4.949809 4.216542 6.584490 2.821347 5.045082 17 H 4.548619 4.746390 7.031869 2.629366 5.508143 18 H 5.028825 4.111116 6.802950 3.242165 6.033710 19 C 4.536905 5.917462 5.762530 4.191699 2.411594 20 H 4.382561 5.852875 6.171300 3.677320 2.858153 21 H 5.170576 6.000586 5.869846 4.600633 2.566922 22 H 5.175504 6.856742 6.415831 5.103690 3.230250 11 12 13 14 15 11 O 0.000000 12 O 3.562753 0.000000 13 O 2.265282 4.118737 0.000000 14 O 3.403549 2.268911 4.894043 0.000000 15 C 2.702470 4.951369 1.453768 5.765085 0.000000 16 H 2.946590 4.583285 2.074005 5.664894 1.094667 17 H 2.500108 5.422748 2.117964 5.845018 1.096985 18 H 3.712653 5.784833 1.994787 6.725125 1.094829 19 C 3.607950 2.697167 5.375448 1.454164 5.921459 20 H 2.853649 3.071265 4.830143 2.063329 5.187686 21 H 4.134401 2.377268 5.617018 2.111232 6.096345 22 H 4.452625 3.665762 6.352614 2.007474 6.901824 16 17 18 19 20 16 H 0.000000 17 H 1.802447 0.000000 18 H 1.815871 1.817819 0.000000 19 C 5.629464 5.894528 6.968149 0.000000 20 H 4.926215 5.024504 6.267494 1.097003 0.000000 21 H 5.626705 6.210979 7.115375 1.095701 1.807492 22 H 6.653401 6.781723 7.958919 1.093912 1.817907 21 22 21 H 0.000000 22 H 1.816295 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 -0.765532 2.483608 0.093524 2 6 0 -1.482821 1.368100 -0.396457 3 6 0 0.541360 0.947806 -0.763383 4 6 0 0.553533 2.054213 0.134456 5 1 0 -2.242540 1.501405 -1.175536 6 1 0 0.263622 1.048250 -1.817057 7 1 0 1.378305 2.362022 0.755754 8 1 0 -1.175368 3.464138 0.266209 9 6 0 1.347711 -0.270560 -0.493491 10 6 0 -1.630129 0.103563 0.362581 11 8 0 1.085166 -1.417212 -0.773563 12 8 0 -1.345633 -0.160585 1.507953 13 8 0 2.526538 0.081449 0.125307 14 8 0 -2.249328 -0.806057 -0.470596 15 6 0 3.430185 -0.993562 0.501094 16 1 0 3.051439 -1.450801 1.420756 17 1 0 3.517560 -1.742373 -0.295791 18 1 0 4.369893 -0.456408 0.665609 19 6 0 -2.352899 -2.171382 0.019054 20 1 0 -1.418212 -2.681122 -0.245414 21 1 0 -2.517565 -2.188717 1.102173 22 1 0 -3.209525 -2.567869 -0.533787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913550 0.7465071 0.5512623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8484890032 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001638 0.003617 -0.001363 Ang= -0.48 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) = -0.151059300097 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007031361 -0.008411968 0.004280215 2 6 0.005402552 0.006166232 -0.003726546 3 6 -0.000906543 0.000460019 0.001062694 4 6 0.002896230 0.001051571 -0.000695380 5 1 0.000245574 -0.000246265 -0.000057150 6 1 -0.000427443 0.000176771 -0.000861611 7 1 0.000023242 -0.000384874 -0.000310376 8 1 -0.000604137 -0.000263089 0.000260513 9 6 0.000281826 0.001148926 -0.000729884 10 6 -0.000055654 0.001417029 0.000631946 11 8 -0.000469410 -0.000233845 0.000591251 12 8 -0.000072597 -0.000139472 -0.000439081 13 8 0.000060225 0.000296647 -0.000501091 14 8 0.000073135 -0.000029205 0.000291529 15 6 0.000382692 -0.000000820 0.000020217 16 1 0.000023043 0.000095593 0.000054550 17 1 0.000565128 -0.001850586 0.000155769 18 1 -0.000479519 0.000641557 0.000137537 19 6 0.000082062 0.000027002 -0.000077864 20 1 -0.000112372 0.000028260 -0.000020508 21 1 0.000127526 -0.000073358 -0.000036016 22 1 -0.000004199 0.000123874 -0.000030713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008411968 RMS 0.001922199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009721244 RMS 0.001317408 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14738 -0.00052 0.00074 0.00164 0.00669 Eigenvalues --- 0.01193 0.01458 0.01504 0.02282 0.02870 Eigenvalues --- 0.03550 0.04904 0.05207 0.06002 0.06017 Eigenvalues --- 0.06030 0.06051 0.07356 0.08818 0.09052 Eigenvalues --- 0.09615 0.09839 0.11347 0.11397 0.12697 Eigenvalues --- 0.13418 0.13799 0.14193 0.14293 0.14408 Eigenvalues --- 0.14844 0.14905 0.16154 0.17171 0.17876 Eigenvalues --- 0.18037 0.21527 0.21790 0.25043 0.25875 Eigenvalues --- 0.25891 0.26267 0.26294 0.26864 0.27089 Eigenvalues --- 0.27672 0.27696 0.28377 0.31119 0.36100 Eigenvalues --- 0.36512 0.39572 0.40844 0.49835 0.50816 Eigenvalues --- 0.51875 0.55988 0.82871 0.91230 0.91592 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37206 0.33907 0.33530 -0.32120 0.30863 A10 A11 A3 R6 D10 1 -0.30007 0.17603 0.17444 0.17274 -0.17250 RFO step: Lambda0=2.487801085D-05 Lambda=-8.76277202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10105914 RMS(Int)= 0.04165576 Iteration 2 RMS(Cart)= 0.07523266 RMS(Int)= 0.00747908 Iteration 3 RMS(Cart)= 0.00892466 RMS(Int)= 0.00009494 Iteration 4 RMS(Cart)= 0.00010768 RMS(Int)= 0.00006678 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67177 0.00972 0.00000 0.04086 0.04086 2.71263 R2 2.62256 -0.00088 0.00000 -0.00165 -0.00165 2.62091 R3 2.03462 0.00023 0.00000 -0.00431 -0.00431 2.03031 R4 2.07174 0.00027 0.00000 -0.00319 -0.00319 2.06855 R5 2.80093 0.00126 0.00000 0.00298 0.00298 2.80392 R6 2.69271 0.00038 0.00000 -0.00783 -0.00783 2.68488 R7 2.06790 0.00071 0.00000 0.00450 0.00450 2.07240 R8 2.80766 -0.00006 0.00000 -0.00159 -0.00159 2.80608 R9 2.03618 -0.00018 0.00000 0.00313 0.00313 2.03930 R10 2.28507 -0.00056 0.00000 -0.00011 -0.00011 2.28496 R11 2.60238 -0.00054 0.00000 0.00169 0.00169 2.60407 R12 2.28539 -0.00044 0.00000 -0.00116 -0.00116 2.28423 R13 2.60823 0.00006 0.00000 0.00022 0.00022 2.60845 R14 2.74722 -0.00109 0.00000 -0.00052 -0.00052 2.74671 R15 2.74797 0.00007 0.00000 0.00021 0.00021 2.74818 R16 2.06862 0.00009 0.00000 -0.00009 -0.00009 2.06853 R17 2.07300 -0.00129 0.00000 -0.00462 -0.00462 2.06838 R18 2.06893 0.00033 0.00000 0.00127 0.00127 2.07019 R19 2.07304 0.00010 0.00000 0.00120 0.00120 2.07424 R20 2.07058 -0.00002 0.00000 -0.00172 -0.00172 2.06885 R21 2.06719 0.00003 0.00000 0.00047 0.00047 2.06767 A1 1.82173 -0.00284 0.00000 -0.02108 -0.02119 1.80054 A2 2.19076 0.00206 0.00000 0.01848 0.01838 2.20914 A3 2.26379 0.00081 0.00000 0.00564 0.00553 2.26932 A4 2.09660 -0.00017 0.00000 -0.00661 -0.00665 2.08996 A5 2.14847 0.00009 0.00000 0.00000 -0.00002 2.14845 A6 1.98099 0.00017 0.00000 0.01045 0.01044 1.99143 A7 2.13840 0.00016 0.00000 0.00393 0.00388 2.14228 A8 2.11488 0.00028 0.00000 0.00545 0.00539 2.12027 A9 1.96918 -0.00044 0.00000 -0.00336 -0.00342 1.96576 A10 1.78599 0.00217 0.00000 0.03137 0.03123 1.81722 A11 2.28651 -0.00131 0.00000 -0.02016 -0.02031 2.26620 A12 2.20393 -0.00087 0.00000 -0.00785 -0.00798 2.19595 A13 2.23661 0.00046 0.00000 0.00302 0.00301 2.23962 A14 1.91409 0.00016 0.00000 0.00238 0.00237 1.91646 A15 2.13214 -0.00061 0.00000 -0.00521 -0.00521 2.12692 A16 2.27571 -0.00013 0.00000 -0.00007 -0.00007 2.27564 A17 1.87309 0.00007 0.00000 -0.00005 -0.00005 1.87305 A18 2.13329 0.00007 0.00000 0.00008 0.00008 2.13338 A19 2.04792 -0.00291 0.00000 -0.01557 -0.01557 2.03234 A20 2.03473 0.00037 0.00000 -0.00172 -0.00172 2.03300 A21 1.88701 0.00039 0.00000 0.03391 0.03398 1.92099 A22 1.94604 -0.00267 0.00000 -0.02694 -0.02694 1.91909 A23 1.78192 0.00161 0.00000 -0.01144 -0.01152 1.77040 A24 1.93129 0.00051 0.00000 -0.00219 -0.00206 1.92922 A25 1.95591 -0.00005 0.00000 -0.00171 -0.00170 1.95421 A26 1.95595 0.00020 0.00000 0.00826 0.00808 1.96403 A27 1.86964 -0.00008 0.00000 0.01033 0.01034 1.87998 A28 1.93736 -0.00005 0.00000 -0.00739 -0.00740 1.92997 A29 1.79867 0.00015 0.00000 -0.00445 -0.00445 1.79422 A30 1.93800 0.00008 0.00000 0.00277 0.00278 1.94078 A31 1.95731 -0.00004 0.00000 -0.00277 -0.00276 1.95455 A32 1.95644 -0.00006 0.00000 0.00120 0.00118 1.95762 D1 -2.35648 -0.00043 0.00000 -0.01399 -0.01407 -2.37055 D2 1.16517 -0.00074 0.00000 -0.02842 -0.02845 1.13673 D3 0.66914 -0.00019 0.00000 0.01136 0.01139 0.68053 D4 -2.09239 -0.00050 0.00000 -0.00307 -0.00300 -2.09538 D5 0.35188 0.00003 0.00000 0.01289 0.01276 0.36463 D6 -2.66829 0.00011 0.00000 -0.01758 -0.01754 -2.68583 D7 -2.66699 -0.00033 0.00000 -0.01499 -0.01503 -2.68202 D8 0.59602 -0.00025 0.00000 -0.04546 -0.04533 0.55070 D9 0.16816 0.00004 0.00000 0.01656 0.01658 0.18474 D10 -3.02383 0.00016 0.00000 0.01587 0.01590 -3.00794 D11 -2.61598 -0.00018 0.00000 0.00620 0.00617 -2.60981 D12 0.47522 -0.00007 0.00000 0.00551 0.00548 0.48070 D13 1.04584 0.00051 0.00000 -0.02124 -0.02136 1.02448 D14 -2.20938 0.00038 0.00000 0.00591 0.00599 -2.20339 D15 -2.48956 0.00043 0.00000 -0.00321 -0.00329 -2.49285 D16 0.53841 0.00030 0.00000 0.02395 0.02406 0.56247 D17 2.56577 -0.00021 0.00000 0.01064 0.01065 2.57642 D18 -0.60396 0.00005 0.00000 0.01844 0.01846 -0.58550 D19 -0.93449 -0.00017 0.00000 0.02838 0.02836 -0.90613 D20 2.17896 0.00009 0.00000 0.03618 0.03617 2.21513 D21 3.11200 -0.00009 0.00000 -0.01336 -0.01334 3.09865 D22 -0.05573 0.00017 0.00000 -0.00597 -0.00598 -0.06172 D23 3.01889 -0.00003 0.00000 -0.00526 -0.00526 3.01363 D24 -0.16807 0.00007 0.00000 -0.00589 -0.00589 -0.17396 D25 -1.37018 0.00052 0.00000 0.40909 0.40918 -0.96100 D26 0.75659 -0.00026 0.00000 0.41200 0.41175 1.16834 D27 2.84797 -0.00037 0.00000 0.40236 0.40252 -3.03269 D28 -1.49793 0.00016 0.00000 0.15388 0.15388 -1.34405 D29 0.62050 0.00017 0.00000 0.15947 0.15944 0.77994 D30 2.71796 0.00017 0.00000 0.15468 0.15470 2.87266 Item Value Threshold Converged? Maximum Force 0.009721 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.725826 0.001800 NO RMS Displacement 0.167970 0.001200 NO Predicted change in Energy=-6.787802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035149 0.091870 -0.349659 2 6 0 -0.018530 0.981011 -0.835941 3 6 0 -1.866560 1.935267 -1.251977 4 6 0 -2.172831 0.885107 -0.345353 5 1 0 0.694313 0.630797 -1.589211 6 1 0 -1.605824 1.755321 -2.301889 7 1 0 -3.065095 0.811011 0.257098 8 1 0 -0.922650 -0.955962 -0.140587 9 6 0 -2.317872 3.328389 -1.006020 10 6 0 0.428104 2.184962 -0.092577 11 8 0 -1.764534 4.360153 -1.308223 12 8 0 0.194448 2.537724 1.039708 13 8 0 -3.539859 3.317749 -0.369190 14 8 0 1.276950 2.888998 -0.922708 15 6 0 -4.092836 4.612512 -0.008005 16 1 0 -3.374605 5.171083 0.600547 17 1 0 -4.349366 5.174383 -0.911613 18 1 0 -4.976740 4.318082 0.568315 19 6 0 1.705894 4.196857 -0.453208 20 1 0 0.874389 4.896483 -0.607911 21 1 0 1.993959 4.151466 0.602027 22 1 0 2.556418 4.421097 -1.103991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435463 0.000000 3 C 2.214392 2.121062 0.000000 4 C 1.386925 2.211534 1.420777 0.000000 5 H 2.194988 1.094628 2.893690 3.135661 0.000000 6 H 2.627535 2.295225 1.096666 2.215130 2.657649 7 H 2.237408 3.241171 2.231086 1.079154 4.192193 8 H 1.074393 2.247847 3.238110 2.234819 2.689031 9 C 3.542773 3.290301 1.484913 2.535182 4.085385 10 C 2.566756 1.483769 2.583029 2.918626 2.173984 11 O 4.434984 3.832777 2.427683 3.629018 4.475821 12 O 3.069927 2.446789 3.140466 3.202116 3.285947 13 O 4.084146 4.251818 2.343182 2.790535 5.161044 14 O 3.673978 2.307859 3.301466 4.031117 2.425523 15 C 5.468307 5.520258 3.697488 4.206397 6.424256 16 H 5.672243 5.557286 4.022008 4.550668 6.478065 17 H 6.093584 6.028784 4.095369 4.843124 6.822171 18 H 5.851468 6.139366 4.320242 4.525706 7.100129 19 C 4.937100 3.669031 4.302935 5.101356 3.876929 20 H 5.176614 4.022465 4.086126 5.044366 4.380805 21 H 5.153787 4.021150 4.822082 5.378546 4.345769 22 H 5.675436 4.305392 5.075823 5.953532 4.250793 6 7 8 9 10 6 H 0.000000 7 H 3.093478 0.000000 8 H 3.533979 2.805426 0.000000 9 C 2.158896 2.913932 4.588168 0.000000 10 C 3.033565 3.769940 3.419393 3.111621 0.000000 11 O 2.792438 4.091222 5.507560 1.209151 3.319173 12 O 3.875487 3.770760 3.853161 3.334952 1.208762 13 O 3.149126 2.627047 5.016637 1.378012 4.135753 14 O 3.390833 4.956140 4.498186 3.622533 1.380335 15 C 4.428394 3.946890 6.409022 2.407385 5.132159 16 H 4.818728 4.384516 6.640936 2.663318 4.884458 17 H 4.598899 4.696196 7.065267 2.746557 5.694882 18 H 5.115553 4.006344 6.689822 3.244627 5.848018 19 C 4.510676 5.893286 5.792972 4.153376 2.410503 20 H 4.346023 5.740980 6.139940 3.578818 2.795905 21 H 5.208903 6.072202 5.928229 4.674949 2.607971 22 H 5.085821 6.818114 6.476482 4.996229 3.248534 11 12 13 14 15 11 O 0.000000 12 O 3.559724 0.000000 13 O 2.262778 4.066753 0.000000 14 O 3.400521 2.268542 4.867428 0.000000 15 C 2.678665 4.876808 1.453495 5.713299 0.000000 16 H 2.625517 4.457082 2.098224 5.400479 1.094620 17 H 2.738910 5.604094 2.096810 6.072771 1.094539 18 H 3.720408 5.489360 1.986003 6.585899 1.095500 19 C 3.577930 2.695550 5.319569 1.454276 5.830630 20 H 2.782444 2.956470 4.694142 2.071509 5.011372 21 H 4.221240 2.456413 5.679919 2.105408 6.134637 22 H 4.326205 3.704246 6.238742 2.004302 6.741692 16 17 18 19 20 16 H 0.000000 17 H 1.799111 0.000000 18 H 1.815348 1.821274 0.000000 19 C 5.279298 6.150762 6.761347 0.000000 20 H 4.426028 5.239950 5.996146 1.097639 0.000000 21 H 5.464531 6.601154 6.972771 1.094789 1.808988 22 H 6.216507 6.949410 7.717233 1.094163 1.816951 21 22 21 H 0.000000 22 H 1.816469 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 -0.804136 2.500910 0.099685 2 6 0 -1.523610 1.357009 -0.384466 3 6 0 0.522826 0.959014 -0.775106 4 6 0 0.510896 2.060732 0.121934 5 1 0 -2.298131 1.485468 -1.147242 6 1 0 0.233236 1.049037 -1.829009 7 1 0 1.339565 2.388634 0.730506 8 1 0 -1.209678 3.476270 0.295972 9 6 0 1.345865 -0.248132 -0.509827 10 6 0 -1.620720 0.082457 0.368964 11 8 0 1.109082 -1.396634 -0.804655 12 8 0 -1.309280 -0.180284 1.506979 13 8 0 2.508384 0.112164 0.136434 14 8 0 -2.227718 -0.839527 -0.459783 15 6 0 3.399995 -0.970952 0.516615 16 1 0 2.861846 -1.704090 1.125792 17 1 0 3.814197 -1.445491 -0.378519 18 1 0 4.158816 -0.434249 1.096495 19 6 0 -2.275624 -2.211150 0.021127 20 1 0 -1.279012 -2.649232 -0.119088 21 1 0 -2.576122 -2.239691 1.073481 22 1 0 -3.021405 -2.671746 -0.633742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2765072 0.7578221 0.5560547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1890651153 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002837 0.001038 -0.007793 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151055180666 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006458484 0.009213330 -0.002635413 2 6 -0.005669730 -0.006295405 0.002986287 3 6 0.001390392 0.000007581 -0.000347031 4 6 -0.001996748 -0.001845916 -0.000138274 5 1 -0.000067974 0.000174242 0.000254040 6 1 0.000233365 -0.000209223 0.000810862 7 1 0.000093818 0.000550305 0.000341338 8 1 0.000618183 0.000238620 -0.000790218 9 6 -0.000637331 -0.000390351 -0.000541394 10 6 -0.000370368 -0.001545787 -0.001130140 11 8 0.000375683 -0.000185476 0.000445668 12 8 -0.000215145 0.000245900 0.000425333 13 8 0.001300723 0.000790996 -0.000326221 14 8 0.000062756 -0.000018540 -0.000176820 15 6 -0.001169331 -0.000628282 0.000553822 16 1 0.000419612 -0.000233257 0.000118263 17 1 0.000180011 -0.001050482 0.000002004 18 1 -0.000802624 0.001342358 0.000095961 19 6 -0.000227455 -0.000052292 0.000069628 20 1 0.000097734 -0.000071577 0.000002511 21 1 -0.000034299 0.000016484 0.000041341 22 1 -0.000039757 -0.000053230 -0.000061547 ------------------------------------------------------------------- Cartesian Forces: Max 0.009213330 RMS 0.001906208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010102357 RMS 0.001304004 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14741 -0.00037 0.00070 0.00176 0.00671 Eigenvalues --- 0.01204 0.01465 0.01505 0.02280 0.02871 Eigenvalues --- 0.03561 0.04905 0.05207 0.06001 0.06017 Eigenvalues --- 0.06028 0.06051 0.07354 0.08851 0.09069 Eigenvalues --- 0.09615 0.09839 0.11338 0.11397 0.12701 Eigenvalues --- 0.13414 0.13799 0.14192 0.14282 0.14407 Eigenvalues --- 0.14842 0.14906 0.16179 0.17174 0.17993 Eigenvalues --- 0.18037 0.21527 0.21790 0.25061 0.25874 Eigenvalues --- 0.25891 0.26265 0.26294 0.26864 0.27089 Eigenvalues --- 0.27672 0.27696 0.28388 0.31155 0.36101 Eigenvalues --- 0.36513 0.39578 0.40846 0.49866 0.50816 Eigenvalues --- 0.51927 0.56039 0.82898 0.91230 0.91592 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 -0.37229 -0.34044 -0.33437 0.32053 -0.30812 A10 A11 A3 D10 R6 1 0.29991 -0.17664 -0.17474 0.17331 -0.17283 RFO step: Lambda0=1.880995178D-05 Lambda=-6.86644436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10134993 RMS(Int)= 0.03671270 Iteration 2 RMS(Cart)= 0.06998595 RMS(Int)= 0.00608055 Iteration 3 RMS(Cart)= 0.00636771 RMS(Int)= 0.00010553 Iteration 4 RMS(Cart)= 0.00003677 RMS(Int)= 0.00010256 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71263 -0.01010 0.00000 -0.03707 -0.03707 2.67557 R2 2.62091 -0.00055 0.00000 -0.00171 -0.00171 2.61920 R3 2.03031 -0.00032 0.00000 0.00360 0.00360 2.03391 R4 2.06855 -0.00027 0.00000 0.00251 0.00251 2.07106 R5 2.80392 -0.00183 0.00000 -0.00450 -0.00450 2.79942 R6 2.68488 -0.00065 0.00000 0.00863 0.00863 2.69351 R7 2.07240 -0.00069 0.00000 -0.00449 -0.00449 2.06791 R8 2.80608 -0.00017 0.00000 0.00083 0.00083 2.80691 R9 2.03930 0.00008 0.00000 -0.00302 -0.00302 2.03628 R10 2.28496 -0.00010 0.00000 -0.00035 -0.00035 2.28462 R11 2.60407 0.00027 0.00000 0.00053 0.00053 2.60459 R12 2.28423 0.00051 0.00000 0.00051 0.00051 2.28474 R13 2.60845 -0.00010 0.00000 0.00136 0.00136 2.60982 R14 2.74671 0.00021 0.00000 -0.00031 -0.00031 2.74640 R15 2.74818 -0.00019 0.00000 -0.00016 -0.00016 2.74802 R16 2.06853 0.00022 0.00000 0.00179 0.00179 2.07032 R17 2.06838 -0.00058 0.00000 -0.00175 -0.00175 2.06662 R18 2.07019 0.00034 0.00000 0.00004 0.00004 2.07023 R19 2.07424 -0.00012 0.00000 0.00075 0.00075 2.07499 R20 2.06885 0.00003 0.00000 -0.00112 -0.00112 2.06773 R21 2.06767 -0.00001 0.00000 0.00017 0.00017 2.06784 A1 1.80054 0.00159 0.00000 0.01849 0.01819 1.81873 A2 2.20914 -0.00168 0.00000 -0.01989 -0.02016 2.18897 A3 2.26932 0.00003 0.00000 -0.00252 -0.00285 2.26647 A4 2.08996 0.00023 0.00000 0.00388 0.00388 2.09384 A5 2.14845 -0.00023 0.00000 0.00270 0.00270 2.15115 A6 1.99143 0.00003 0.00000 -0.00795 -0.00795 1.98348 A7 2.14228 -0.00004 0.00000 -0.00439 -0.00450 2.13778 A8 2.12027 -0.00046 0.00000 -0.00803 -0.00815 2.11213 A9 1.96576 0.00053 0.00000 0.00373 0.00359 1.96935 A10 1.81722 -0.00257 0.00000 -0.02504 -0.02527 1.79195 A11 2.26620 0.00159 0.00000 0.01894 0.01868 2.28488 A12 2.19595 0.00091 0.00000 0.00290 0.00269 2.19864 A13 2.23962 -0.00035 0.00000 0.00182 0.00181 2.24143 A14 1.91646 0.00025 0.00000 -0.00199 -0.00200 1.91446 A15 2.12692 0.00011 0.00000 0.00033 0.00032 2.12724 A16 2.27564 0.00014 0.00000 -0.00012 -0.00013 2.27551 A17 1.87305 -0.00021 0.00000 0.00029 0.00028 1.87332 A18 2.13338 0.00009 0.00000 0.00021 0.00019 2.13357 A19 2.03234 0.00047 0.00000 0.00218 0.00218 2.03452 A20 2.03300 -0.00031 0.00000 -0.00648 -0.00648 2.02652 A21 1.92099 -0.00071 0.00000 0.02186 0.02183 1.94282 A22 1.91909 -0.00172 0.00000 -0.02810 -0.02808 1.89101 A23 1.77040 0.00273 0.00000 0.00885 0.00875 1.77915 A24 1.92922 0.00052 0.00000 0.00397 0.00405 1.93327 A25 1.95421 -0.00019 0.00000 0.00051 0.00035 1.95455 A26 1.96403 -0.00058 0.00000 -0.00692 -0.00697 1.95706 A27 1.87998 0.00000 0.00000 0.00649 0.00649 1.88647 A28 1.92997 0.00004 0.00000 -0.00422 -0.00423 1.92574 A29 1.79422 -0.00013 0.00000 -0.00578 -0.00578 1.78844 A30 1.94078 -0.00001 0.00000 0.00190 0.00190 1.94268 A31 1.95455 0.00000 0.00000 -0.00216 -0.00216 1.95239 A32 1.95762 0.00008 0.00000 0.00328 0.00327 1.96089 D1 -2.37055 0.00017 0.00000 0.01097 0.01082 -2.35973 D2 1.13673 0.00007 0.00000 0.01709 0.01695 1.15368 D3 0.68053 -0.00050 0.00000 -0.03091 -0.03077 0.64975 D4 -2.09538 -0.00060 0.00000 -0.02479 -0.02465 -2.12003 D5 0.36463 -0.00133 0.00000 -0.02525 -0.02549 0.33915 D6 -2.68583 -0.00053 0.00000 0.01339 0.01340 -2.67243 D7 -2.68202 -0.00051 0.00000 0.01989 0.01988 -2.66214 D8 0.55070 0.00029 0.00000 0.05854 0.05878 0.60947 D9 0.18474 -0.00007 0.00000 0.01078 0.01079 0.19553 D10 -3.00794 0.00016 0.00000 0.01928 0.01928 -2.98865 D11 -2.60981 -0.00020 0.00000 0.01447 0.01447 -2.59534 D12 0.48070 0.00002 0.00000 0.02297 0.02296 0.50366 D13 1.02448 -0.00005 0.00000 0.03567 0.03548 1.05996 D14 -2.20339 -0.00076 0.00000 0.00028 0.00039 -2.20300 D15 -2.49285 0.00013 0.00000 0.00774 0.00763 -2.48521 D16 0.56247 -0.00057 0.00000 -0.02764 -0.02746 0.53502 D17 2.57642 -0.00029 0.00000 -0.11088 -0.11086 2.46555 D18 -0.58550 -0.00009 0.00000 -0.10221 -0.10219 -0.68770 D19 -0.90613 -0.00021 0.00000 -0.13755 -0.13757 -1.04370 D20 2.21513 -0.00001 0.00000 -0.12888 -0.12890 2.08623 D21 3.09865 0.00039 0.00000 0.04473 0.04474 -3.13979 D22 -0.06172 0.00057 0.00000 0.05276 0.05276 -0.00896 D23 3.01363 -0.00020 0.00000 -0.05137 -0.05138 2.96225 D24 -0.17396 0.00000 0.00000 -0.04374 -0.04374 -0.21770 D25 -0.96100 0.00053 0.00000 0.39445 0.39464 -0.56635 D26 1.16834 -0.00043 0.00000 0.39529 0.39519 1.56352 D27 -3.03269 -0.00039 0.00000 0.37978 0.37969 -2.65300 D28 -1.34405 -0.00004 0.00000 0.13277 0.13276 -1.21129 D29 0.77994 -0.00002 0.00000 0.13668 0.13666 0.91660 D30 2.87266 0.00002 0.00000 0.13523 0.13525 3.00790 Item Value Threshold Converged? Maximum Force 0.010102 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.629130 0.001800 NO RMS Displacement 0.142394 0.001200 NO Predicted change in Energy=-5.295834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035234 0.097219 -0.371087 2 6 0 -0.023242 0.968429 -0.841719 3 6 0 -1.835267 1.959154 -1.215188 4 6 0 -2.175734 0.884326 -0.343163 5 1 0 0.679193 0.626866 -1.610513 6 1 0 -1.589307 1.804677 -2.270228 7 1 0 -3.064259 0.818073 0.262854 8 1 0 -0.924358 -0.962259 -0.217377 9 6 0 -2.268411 3.349330 -0.921820 10 6 0 0.457170 2.143169 -0.077719 11 8 0 -1.653113 4.377619 -1.081925 12 8 0 0.255379 2.467310 1.069441 13 8 0 -3.552624 3.339794 -0.421429 14 8 0 1.287670 2.865121 -0.912208 15 6 0 -4.128323 4.630824 -0.083803 16 1 0 -3.361008 5.329387 0.267626 17 1 0 -4.634468 5.024335 -0.969777 18 1 0 -4.834228 4.363499 0.710172 19 6 0 1.685184 4.180898 -0.437458 20 1 0 0.801055 4.831760 -0.456863 21 1 0 2.105126 4.110624 0.570500 22 1 0 2.430823 4.484206 -1.178684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415849 0.000000 3 C 2.195305 2.098679 0.000000 4 C 1.386022 2.211075 1.425342 0.000000 5 H 2.180817 1.095959 2.872940 3.134177 0.000000 6 H 2.613263 2.278708 1.094289 2.214615 2.639802 7 H 2.244650 3.238900 2.235418 1.077554 4.190405 8 H 1.076297 2.220218 3.218702 2.234197 2.652834 9 C 3.521400 3.273514 1.485351 2.533709 4.071177 10 C 2.549362 1.481387 2.565729 2.930415 2.167471 11 O 4.382794 3.786391 2.428973 3.608600 4.448281 12 O 3.059107 2.444750 3.138241 3.226701 3.278568 13 O 4.105372 4.272769 2.342122 2.816252 5.165480 14 O 3.653761 2.306707 3.265778 4.030201 2.422325 15 C 5.495753 5.553311 3.698101 4.232744 6.440088 16 H 5.761316 5.602615 3.985610 4.640745 6.477989 17 H 6.131019 6.142491 4.158255 4.855688 6.926996 18 H 5.814002 6.089372 4.299028 4.503527 7.053071 19 C 4.907292 3.660889 4.234925 5.077693 3.875464 20 H 5.078897 3.968994 3.972042 4.945345 4.361983 21 H 5.182264 4.049408 4.831584 5.437788 4.350480 22 H 5.649019 4.300775 4.957493 5.905725 4.258375 6 7 8 9 10 6 H 0.000000 7 H 3.092794 0.000000 8 H 3.508888 2.824780 0.000000 9 C 2.159939 2.905871 4.570834 0.000000 10 C 3.018235 3.777874 3.401737 3.097761 0.000000 11 O 2.834812 4.058340 5.458280 1.208967 3.233340 12 O 3.872381 3.793489 3.848328 3.333556 1.209033 13 O 3.103104 2.658160 5.045501 1.378291 4.198630 14 O 3.353468 4.950803 4.474896 3.588908 1.381056 15 C 4.383396 3.973597 6.447155 2.409102 5.216820 16 H 4.690757 4.521066 6.764415 2.555225 4.984950 17 H 4.618482 4.655919 7.083102 2.899340 5.917911 18 H 5.095082 3.987847 6.671666 3.205519 5.792195 19 C 4.441594 5.861419 5.771500 4.069032 2.406194 20 H 4.262083 5.618570 6.050213 3.440263 2.736883 21 H 5.199611 6.136617 5.960929 4.683419 2.647041 22 H 4.953058 6.761248 6.468797 4.841148 3.253902 11 12 13 14 15 11 O 0.000000 12 O 3.452535 0.000000 13 O 2.263068 4.181484 0.000000 14 O 3.311293 2.269539 4.888213 0.000000 15 C 2.680862 5.022709 1.453334 5.756469 0.000000 16 H 2.375722 4.681095 2.114236 5.392107 1.095566 17 H 3.052752 5.882805 2.075754 6.303748 1.093610 18 H 3.651205 5.443226 1.992737 6.508063 1.095518 19 C 3.405623 2.692855 5.304937 1.454192 5.841607 20 H 2.572915 2.866704 4.602363 2.076488 4.947557 21 H 4.114141 2.524081 5.795536 2.101889 6.289245 22 H 4.086473 3.722162 6.138791 1.999811 6.651515 16 17 18 19 20 16 H 0.000000 17 H 1.801644 0.000000 18 H 1.816360 1.816270 0.000000 19 C 5.223048 6.397871 6.622170 0.000000 20 H 4.253856 5.463065 5.773877 1.098035 0.000000 21 H 5.608541 6.973482 6.945364 1.094198 1.810003 22 H 6.029216 7.088986 7.507550 1.094252 1.816029 21 22 21 H 0.000000 22 H 1.818045 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 -0.827073 2.481505 0.085434 2 6 0 -1.526492 1.350339 -0.400266 3 6 0 0.503840 0.945168 -0.743845 4 6 0 0.495432 2.069390 0.132315 5 1 0 -2.286762 1.470212 -1.180487 6 1 0 0.239413 1.023343 -1.802823 7 1 0 1.314478 2.394833 0.752294 8 1 0 -1.250623 3.459403 0.236221 9 6 0 1.326516 -0.254182 -0.442135 10 6 0 -1.647260 0.083038 0.357276 11 8 0 1.047709 -1.418396 -0.610880 12 8 0 -1.375925 -0.170597 1.507845 13 8 0 2.541784 0.135267 0.078576 14 8 0 -2.212225 -0.850275 -0.489516 15 6 0 3.470344 -0.927169 0.426694 16 1 0 2.940372 -1.823732 0.766648 17 1 0 4.084324 -1.148939 -0.450705 18 1 0 4.052313 -0.464809 1.231489 19 6 0 -2.207409 -2.226481 -0.019718 20 1 0 -1.169442 -2.584650 -0.024377 21 1 0 -2.644787 -2.288095 0.981368 22 1 0 -2.817414 -2.735213 -0.772363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998266 0.7590850 0.5528889 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9340545663 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001346 0.001777 -0.004988 Ang= 0.63 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) = -0.151039299423 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005080877 -0.007311877 0.001415331 2 6 0.004849266 0.004518823 -0.002560446 3 6 -0.001471899 -0.000573065 0.000115701 4 6 0.001196310 0.002355319 0.000596133 5 1 0.000249074 -0.000014033 -0.000254818 6 1 -0.000169019 0.000086739 -0.000730576 7 1 -0.000182041 -0.000635332 -0.000310430 8 1 -0.000591217 -0.000300566 0.000832219 9 6 0.000111635 -0.000453825 -0.000042941 10 6 0.000696179 0.001532280 0.001274542 11 8 0.000388854 0.000476214 -0.000285571 12 8 0.000140469 -0.000186003 -0.000366066 13 8 0.001511587 0.000570719 -0.001435662 14 8 -0.000380057 -0.000020460 0.000104494 15 6 -0.001779831 -0.000827251 0.001300220 16 1 0.000500611 -0.000091492 0.000277435 17 1 0.000371898 -0.000794342 -0.000297619 18 1 -0.000750855 0.001443076 0.000434468 19 6 0.000549792 0.000038316 -0.000170554 20 1 -0.000199333 0.000106349 -0.000000354 21 1 -0.000122630 -0.000045218 -0.000037947 22 1 0.000162085 0.000125629 0.000142442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311877 RMS 0.001577142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008596524 RMS 0.001171354 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14747 -0.00011 0.00073 0.00175 0.00672 Eigenvalues --- 0.01215 0.01475 0.01504 0.02283 0.02876 Eigenvalues --- 0.03563 0.04905 0.05208 0.06000 0.06017 Eigenvalues --- 0.06029 0.06051 0.07358 0.08815 0.09036 Eigenvalues --- 0.09617 0.09839 0.11334 0.11396 0.12705 Eigenvalues --- 0.13411 0.13801 0.14193 0.14282 0.14408 Eigenvalues --- 0.14841 0.14906 0.16206 0.17174 0.18035 Eigenvalues --- 0.18064 0.21527 0.21790 0.25067 0.25875 Eigenvalues --- 0.25891 0.26265 0.26294 0.26866 0.27089 Eigenvalues --- 0.27671 0.27695 0.28394 0.31174 0.36103 Eigenvalues --- 0.36512 0.39578 0.40850 0.49905 0.50827 Eigenvalues --- 0.51965 0.56076 0.82930 0.91232 0.91592 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37200 0.33925 0.33508 -0.32119 0.30850 A10 A11 A3 R6 D10 1 -0.30044 0.17606 0.17408 0.17282 -0.17274 RFO step: Lambda0=3.588851145D-06 Lambda=-4.69294287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08222500 RMS(Int)= 0.06697149 Iteration 2 RMS(Cart)= 0.07369856 RMS(Int)= 0.03004379 Iteration 3 RMS(Cart)= 0.05818620 RMS(Int)= 0.00417269 Iteration 4 RMS(Cart)= 0.00431233 RMS(Int)= 0.00005244 Iteration 5 RMS(Cart)= 0.00001497 RMS(Int)= 0.00005137 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67557 0.00860 0.00000 0.00963 0.00963 2.68519 R2 2.61920 0.00110 0.00000 0.00157 0.00157 2.62078 R3 2.03391 0.00035 0.00000 -0.00101 -0.00101 2.03290 R4 2.07106 0.00034 0.00000 -0.00063 -0.00063 2.07043 R5 2.79942 0.00199 0.00000 0.00129 0.00129 2.80070 R6 2.69351 -0.00002 0.00000 -0.00311 -0.00311 2.69040 R7 2.06791 0.00065 0.00000 0.00122 0.00122 2.06913 R8 2.80691 0.00019 0.00000 0.00001 0.00001 2.80692 R9 2.03628 0.00001 0.00000 0.00084 0.00084 2.03713 R10 2.28462 0.00064 0.00000 0.00006 0.00006 2.28468 R11 2.60459 0.00024 0.00000 -0.00061 -0.00061 2.60398 R12 2.28474 -0.00042 0.00000 0.00005 0.00005 2.28480 R13 2.60982 0.00009 0.00000 -0.00081 -0.00081 2.60901 R14 2.74640 0.00082 0.00000 0.00044 0.00044 2.74684 R15 2.74802 0.00029 0.00000 -0.00010 -0.00010 2.74792 R16 2.07032 0.00038 0.00000 -0.00159 -0.00159 2.06873 R17 2.06662 -0.00022 0.00000 0.00271 0.00271 2.06933 R18 2.07023 0.00045 0.00000 -0.00063 -0.00063 2.06960 R19 2.07499 0.00022 0.00000 -0.00099 -0.00099 2.07400 R20 2.06773 -0.00008 0.00000 0.00107 0.00107 2.06880 R21 2.06784 0.00005 0.00000 -0.00016 -0.00016 2.06768 A1 1.81873 -0.00025 0.00000 -0.00484 -0.00487 1.81386 A2 2.18897 0.00104 0.00000 0.00562 0.00558 2.19456 A3 2.26647 -0.00068 0.00000 0.00129 0.00125 2.26772 A4 2.09384 0.00005 0.00000 -0.00076 -0.00076 2.09307 A5 2.15115 0.00008 0.00000 -0.00137 -0.00137 2.14978 A6 1.98348 -0.00018 0.00000 0.00197 0.00197 1.98544 A7 2.13778 0.00008 0.00000 0.00217 0.00215 2.13994 A8 2.11213 0.00011 0.00000 0.00246 0.00244 2.11457 A9 1.96935 -0.00021 0.00000 -0.00132 -0.00134 1.96802 A10 1.79195 0.00215 0.00000 0.00645 0.00643 1.79838 A11 2.28488 -0.00144 0.00000 -0.00507 -0.00509 2.27979 A12 2.19864 -0.00059 0.00000 -0.00015 -0.00016 2.19848 A13 2.24143 0.00014 0.00000 -0.00156 -0.00157 2.23986 A14 1.91446 -0.00064 0.00000 0.00034 0.00033 1.91479 A15 2.12724 0.00050 0.00000 0.00115 0.00115 2.12839 A16 2.27551 -0.00015 0.00000 0.00023 0.00023 2.27574 A17 1.87332 0.00022 0.00000 -0.00014 -0.00014 1.87318 A18 2.13357 -0.00009 0.00000 -0.00024 -0.00024 2.13333 A19 2.03452 0.00197 0.00000 0.00177 0.00177 2.03629 A20 2.02652 0.00023 0.00000 0.00413 0.00413 2.03066 A21 1.94282 -0.00078 0.00000 -0.03611 -0.03607 1.90675 A22 1.89101 -0.00173 0.00000 0.03014 0.03013 1.92114 A23 1.77915 0.00297 0.00000 0.00594 0.00581 1.78495 A24 1.93327 0.00044 0.00000 -0.00075 -0.00061 1.93265 A25 1.95455 -0.00054 0.00000 0.00103 0.00094 1.95549 A26 1.95706 -0.00029 0.00000 0.00031 0.00012 1.95717 A27 1.88647 -0.00007 0.00000 -0.00573 -0.00573 1.88074 A28 1.92574 -0.00018 0.00000 0.00409 0.00409 1.92983 A29 1.78844 0.00038 0.00000 0.00415 0.00415 1.79259 A30 1.94268 -0.00004 0.00000 -0.00182 -0.00182 1.94086 A31 1.95239 0.00002 0.00000 0.00173 0.00174 1.95412 A32 1.96089 -0.00009 0.00000 -0.00203 -0.00204 1.95885 D1 -2.35973 -0.00028 0.00000 -0.00184 -0.00185 -2.36158 D2 1.15368 -0.00007 0.00000 -0.00169 -0.00170 1.15197 D3 0.64975 0.00045 0.00000 0.01320 0.01321 0.66297 D4 -2.12003 0.00066 0.00000 0.01335 0.01336 -2.10667 D5 0.33915 0.00149 0.00000 0.01052 0.01050 0.34964 D6 -2.67243 0.00053 0.00000 -0.00001 -0.00001 -2.67243 D7 -2.66214 0.00053 0.00000 -0.00588 -0.00588 -2.66802 D8 0.60947 -0.00044 0.00000 -0.01640 -0.01638 0.59309 D9 0.19553 0.00002 0.00000 -0.01437 -0.01437 0.18115 D10 -2.98865 -0.00025 0.00000 -0.01844 -0.01844 -3.00709 D11 -2.59534 0.00018 0.00000 -0.01376 -0.01375 -2.60910 D12 0.50366 -0.00009 0.00000 -0.01782 -0.01782 0.48584 D13 1.05996 -0.00011 0.00000 -0.01259 -0.01261 1.04735 D14 -2.20300 0.00069 0.00000 -0.00329 -0.00329 -2.20628 D15 -2.48521 -0.00021 0.00000 -0.00288 -0.00289 -2.48810 D16 0.53502 0.00059 0.00000 0.00642 0.00643 0.54145 D17 2.46555 0.00010 0.00000 0.05274 0.05275 2.51830 D18 -0.68770 0.00000 0.00000 0.04632 0.04633 -0.64137 D19 -1.04370 0.00007 0.00000 0.06225 0.06224 -0.98146 D20 2.08623 -0.00003 0.00000 0.05583 0.05582 2.14206 D21 -3.13979 -0.00003 0.00000 -0.02149 -0.02149 3.12190 D22 -0.00896 -0.00012 0.00000 -0.02744 -0.02745 -0.03640 D23 2.96225 0.00027 0.00000 0.03412 0.03412 2.99638 D24 -0.21770 0.00002 0.00000 0.03048 0.03048 -0.18722 D25 -0.56635 0.00041 0.00000 -0.55192 -0.55173 -1.11808 D26 1.56352 -0.00069 0.00000 -0.55566 -0.55594 1.00758 D27 -2.65300 -0.00029 0.00000 -0.53974 -0.53965 3.09054 D28 -1.21129 -0.00002 0.00000 -0.11096 -0.11096 -1.32225 D29 0.91660 -0.00022 0.00000 -0.11436 -0.11437 0.80224 D30 3.00790 -0.00020 0.00000 -0.11251 -0.11250 2.89540 Item Value Threshold Converged? Maximum Force 0.008597 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.896201 0.001800 NO RMS Displacement 0.192798 0.001200 NO Predicted change in Energy=-3.827308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024436 0.104429 -0.341112 2 6 0 -0.024018 0.981766 -0.839633 3 6 0 -1.859828 1.941635 -1.217507 4 6 0 -2.170265 0.885297 -0.314902 5 1 0 0.673612 0.633995 -1.609545 6 1 0 -1.621085 1.766083 -2.271580 7 1 0 -3.050269 0.819732 0.304275 8 1 0 -0.902006 -0.948428 -0.157347 9 6 0 -2.304839 3.333912 -0.953281 10 6 0 0.449838 2.175290 -0.099711 11 8 0 -1.724056 4.365851 -1.197156 12 8 0 0.244845 2.522994 1.039987 13 8 0 -3.555857 3.320233 -0.375731 14 8 0 1.282166 2.880156 -0.946190 15 6 0 -4.128402 4.610423 -0.028667 16 1 0 -3.511307 5.083589 0.741875 17 1 0 -4.191548 5.245253 -0.918680 18 1 0 -5.117345 4.331785 0.350528 19 6 0 1.712719 4.190155 -0.484622 20 1 0 0.868906 4.881526 -0.605134 21 1 0 2.039217 4.142048 0.559212 22 1 0 2.535981 4.426636 -1.165448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420943 0.000000 3 C 2.200289 2.105786 0.000000 4 C 1.386855 2.211567 1.423698 0.000000 5 H 2.184657 1.095626 2.877835 3.134787 0.000000 6 H 2.616064 2.283911 1.094937 2.214943 2.643019 7 H 2.243253 3.239287 2.234197 1.078001 4.191002 8 H 1.075763 2.227561 3.223945 2.235140 2.663740 9 C 3.527569 3.278361 1.485357 2.534039 4.073255 10 C 2.553472 1.482067 2.576552 2.928366 2.169162 11 O 4.402499 3.803943 2.428101 3.618251 4.454843 12 O 3.060713 2.445535 3.140685 3.217224 3.282100 13 O 4.092760 4.261164 2.342143 2.802227 5.160095 14 O 3.659397 2.306806 3.290374 4.036987 2.419838 15 C 5.480531 5.538122 3.698946 4.218151 6.431990 16 H 5.670046 5.611355 4.054434 4.532199 6.545350 17 H 6.065662 5.962539 4.054640 4.843486 6.738752 18 H 5.924594 6.211368 4.333932 4.583269 7.144978 19 C 4.919935 3.665521 4.284396 5.101809 3.871882 20 H 5.145397 4.007547 4.057580 5.028981 4.369039 21 H 5.147710 4.025058 4.816752 5.393537 4.344517 22 H 5.660174 4.304286 5.049859 5.950904 4.248502 6 7 8 9 10 6 H 0.000000 7 H 3.094055 0.000000 8 H 3.515057 2.820376 0.000000 9 C 2.159518 2.908301 4.576012 0.000000 10 C 3.028727 3.775115 3.404176 3.107931 0.000000 11 O 2.814921 4.072849 5.477092 1.209001 3.275479 12 O 3.875704 3.781554 3.847031 3.336404 1.209062 13 O 3.122974 2.640176 5.031111 1.377969 4.175246 14 O 3.380338 4.957722 4.477826 3.615598 1.380628 15 C 4.405402 3.955068 6.428609 2.410347 5.186059 16 H 4.864123 4.310978 6.633422 2.718545 4.985694 17 H 4.532355 4.731107 7.054247 2.685906 5.624753 18 H 5.067751 4.075470 6.775520 3.256663 5.987213 19 C 4.492615 5.887968 5.774853 4.134436 2.408880 20 H 4.322393 5.717092 6.109419 3.548094 2.784742 21 H 5.201577 6.083227 5.922600 4.670283 2.613129 22 H 5.057990 6.809995 6.459669 4.967152 3.249053 11 12 13 14 15 11 O 0.000000 12 O 3.503927 0.000000 13 O 2.263527 4.133422 0.000000 14 O 3.362684 2.269030 4.891376 0.000000 15 C 2.684411 4.962325 1.453566 5.754122 0.000000 16 H 2.732994 4.555677 2.088170 5.539139 1.094727 17 H 2.634277 5.561353 2.098714 5.962884 1.095043 18 H 3.729731 5.700891 1.997232 6.688979 1.095187 19 C 3.514256 2.694162 5.341022 1.454138 5.873943 20 H 2.709218 2.942541 4.697744 2.071856 5.037748 21 H 4.158983 2.464194 5.731872 2.105169 6.213252 22 H 4.260589 3.706359 6.241656 2.002930 6.763139 16 17 18 19 20 16 H 0.000000 17 H 1.801750 0.000000 18 H 1.815962 1.817254 0.000000 19 C 5.439941 6.013485 6.882391 0.000000 20 H 4.587105 5.083188 6.086929 1.097514 0.000000 21 H 5.632777 6.497973 7.162117 1.094763 1.808910 22 H 6.374885 6.781642 7.802601 1.094170 1.816594 21 22 21 H 0.000000 22 H 1.817200 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 -0.798466 2.488975 0.093162 2 6 0 -1.510654 1.360117 -0.394225 3 6 0 0.522296 0.948460 -0.757528 4 6 0 0.520140 2.060930 0.130909 5 1 0 -2.274243 1.488550 -1.169359 6 1 0 0.248768 1.036559 -1.814082 7 1 0 1.343661 2.378416 0.749861 8 1 0 -1.211866 3.467589 0.262518 9 6 0 1.338405 -0.259803 -0.474062 10 6 0 -1.634467 0.091195 0.361441 11 8 0 1.071189 -1.416190 -0.704385 12 8 0 -1.345488 -0.170506 1.505921 13 8 0 2.532803 0.111327 0.104275 14 8 0 -2.232033 -0.829464 -0.476075 15 6 0 3.442348 -0.962147 0.469290 16 1 0 2.979036 -1.579392 1.245676 17 1 0 3.684943 -1.565177 -0.411972 18 1 0 4.311837 -0.412686 0.845478 19 6 0 -2.280361 -2.201611 0.002879 20 1 0 -1.276075 -2.630274 -0.107545 21 1 0 -2.612049 -2.233579 1.045695 22 1 0 -3.001238 -2.668035 -0.675350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929795 0.7541546 0.5525485 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3760620760 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001004 -0.002167 0.006233 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) = -0.151306781585 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002081167 -0.002573864 0.000739628 2 6 0.001807735 0.001571971 -0.001282671 3 6 -0.000635231 -0.000196156 0.000150513 4 6 0.000735524 0.000836868 0.000234350 5 1 0.000207019 -0.000022414 -0.000049512 6 1 -0.000018889 -0.000044336 -0.000263088 7 1 -0.000100522 -0.000311685 -0.000134551 8 1 -0.000321660 -0.000136056 0.000256753 9 6 0.000227092 0.000498810 0.000089434 10 6 0.000135461 0.000802548 0.000397631 11 8 -0.000136438 -0.000029508 0.000040414 12 8 0.000051777 -0.000076316 -0.000108897 13 8 0.000016374 -0.000127282 -0.000251597 14 8 -0.000048246 -0.000083906 0.000048896 15 6 -0.000040699 0.000089812 -0.000078617 16 1 0.000054186 0.000016816 0.000088071 17 1 0.000178038 -0.000513558 0.000133735 18 1 -0.000060727 0.000218102 0.000007829 19 6 0.000192826 0.000021153 -0.000050270 20 1 -0.000156557 0.000048477 0.000016403 21 1 -0.000040643 -0.000015433 -0.000024791 22 1 0.000034747 0.000025957 0.000040337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573864 RMS 0.000587826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003295919 RMS 0.000423480 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14753 0.00015 0.00070 0.00143 0.00674 Eigenvalues --- 0.01234 0.01475 0.01503 0.02283 0.02876 Eigenvalues --- 0.03576 0.04906 0.05207 0.06002 0.06017 Eigenvalues --- 0.06031 0.06051 0.07355 0.08831 0.09050 Eigenvalues --- 0.09619 0.09842 0.11346 0.11398 0.12712 Eigenvalues --- 0.13416 0.13800 0.14193 0.14292 0.14410 Eigenvalues --- 0.14886 0.14906 0.16217 0.17175 0.18039 Eigenvalues --- 0.18159 0.21528 0.21798 0.25085 0.25881 Eigenvalues --- 0.25892 0.26268 0.26294 0.26866 0.27089 Eigenvalues --- 0.27672 0.27696 0.28403 0.31219 0.36104 Eigenvalues --- 0.36516 0.39586 0.40853 0.49937 0.50834 Eigenvalues --- 0.52030 0.56117 0.82951 0.91234 0.91592 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37218 0.33999 0.33447 -0.32089 0.30834 A10 A11 A3 R6 D10 1 -0.30036 0.17624 0.17425 0.17285 -0.17271 RFO step: Lambda0=8.979854813D-07 Lambda=-8.31829333D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07013846 RMS(Int)= 0.00476772 Iteration 2 RMS(Cart)= 0.00543158 RMS(Int)= 0.00002067 Iteration 3 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68519 0.00330 0.00000 0.00914 0.00914 2.69434 R2 2.62078 0.00007 0.00000 -0.00004 -0.00004 2.62074 R3 2.03290 0.00014 0.00000 -0.00062 -0.00062 2.03227 R4 2.07043 0.00017 0.00000 -0.00074 -0.00074 2.06969 R5 2.80070 0.00080 0.00000 0.00227 0.00227 2.80298 R6 2.69040 -0.00010 0.00000 -0.00123 -0.00123 2.68917 R7 2.06913 0.00026 0.00000 0.00091 0.00091 2.07004 R8 2.80692 0.00008 0.00000 0.00038 0.00038 2.80730 R9 2.03713 0.00002 0.00000 0.00049 0.00049 2.03762 R10 2.28468 -0.00010 0.00000 -0.00048 -0.00048 2.28420 R11 2.60398 -0.00017 0.00000 0.00063 0.00063 2.60462 R12 2.28480 -0.00013 0.00000 -0.00024 -0.00024 2.28456 R13 2.60901 -0.00003 0.00000 -0.00062 -0.00062 2.60839 R14 2.74684 -0.00018 0.00000 0.00062 0.00062 2.74746 R15 2.74792 0.00008 0.00000 0.00084 0.00084 2.74876 R16 2.06873 0.00010 0.00000 -0.00038 -0.00038 2.06836 R17 2.06933 -0.00042 0.00000 -0.00079 -0.00079 2.06855 R18 2.06960 0.00000 0.00000 -0.00032 -0.00032 2.06928 R19 2.07400 0.00015 0.00000 0.00135 0.00135 2.07535 R20 2.06880 -0.00004 0.00000 -0.00041 -0.00041 2.06839 R21 2.06768 0.00001 0.00000 -0.00036 -0.00036 2.06732 A1 1.81386 -0.00044 0.00000 -0.00417 -0.00419 1.80967 A2 2.19456 0.00061 0.00000 0.00644 0.00642 2.20098 A3 2.26772 -0.00015 0.00000 -0.00105 -0.00107 2.26665 A4 2.09307 0.00013 0.00000 0.00113 0.00113 2.09420 A5 2.14978 -0.00011 0.00000 -0.00222 -0.00222 2.14756 A6 1.98544 -0.00001 0.00000 0.00133 0.00133 1.98678 A7 2.13994 -0.00006 0.00000 -0.00136 -0.00136 2.13858 A8 2.11457 0.00013 0.00000 0.00016 0.00016 2.11472 A9 1.96802 -0.00004 0.00000 0.00137 0.00137 1.96939 A10 1.79838 0.00050 0.00000 0.00404 0.00402 1.80240 A11 2.27979 -0.00042 0.00000 -0.00390 -0.00392 2.27586 A12 2.19848 -0.00006 0.00000 0.00126 0.00124 2.19972 A13 2.23986 0.00017 0.00000 0.00370 0.00369 2.24356 A14 1.91479 -0.00010 0.00000 -0.00367 -0.00367 1.91112 A15 2.12839 -0.00007 0.00000 -0.00007 -0.00008 2.12831 A16 2.27574 -0.00007 0.00000 -0.00242 -0.00242 2.27332 A17 1.87318 0.00010 0.00000 0.00129 0.00129 1.87448 A18 2.13333 -0.00003 0.00000 0.00108 0.00108 2.13441 A19 2.03629 -0.00079 0.00000 -0.00332 -0.00332 2.03297 A20 2.03066 -0.00009 0.00000 -0.00214 -0.00214 2.02851 A21 1.90675 0.00003 0.00000 -0.00518 -0.00518 1.90157 A22 1.92114 -0.00068 0.00000 0.00401 0.00401 1.92515 A23 1.78495 0.00047 0.00000 0.00030 0.00030 1.78525 A24 1.93265 0.00016 0.00000 0.00031 0.00032 1.93297 A25 1.95549 -0.00003 0.00000 -0.00029 -0.00029 1.95520 A26 1.95717 0.00004 0.00000 0.00076 0.00075 1.95792 A27 1.88074 -0.00008 0.00000 -0.00034 -0.00034 1.88040 A28 1.92983 -0.00006 0.00000 -0.00129 -0.00129 1.92853 A29 1.79259 0.00011 0.00000 -0.00020 -0.00020 1.79238 A30 1.94086 -0.00001 0.00000 0.00009 0.00009 1.94094 A31 1.95412 0.00005 0.00000 0.00094 0.00094 1.95507 A32 1.95885 -0.00001 0.00000 0.00069 0.00069 1.95953 D1 -2.36158 -0.00022 0.00000 -0.00743 -0.00744 -2.36902 D2 1.15197 -0.00026 0.00000 -0.00852 -0.00853 1.14344 D3 0.66297 0.00002 0.00000 0.00236 0.00237 0.66534 D4 -2.10667 -0.00003 0.00000 0.00127 0.00128 -2.10538 D5 0.34964 0.00032 0.00000 0.00545 0.00542 0.35507 D6 -2.67243 0.00010 0.00000 -0.00759 -0.00759 -2.68003 D7 -2.66802 0.00001 0.00000 -0.00560 -0.00560 -2.67362 D8 0.59309 -0.00022 0.00000 -0.01865 -0.01862 0.57447 D9 0.18115 0.00005 0.00000 0.01857 0.01857 0.19973 D10 -3.00709 0.00007 0.00000 0.01755 0.01755 -2.98954 D11 -2.60910 -0.00002 0.00000 0.01753 0.01753 -2.59157 D12 0.48584 0.00000 0.00000 0.01650 0.01650 0.50234 D13 1.04735 -0.00002 0.00000 -0.00254 -0.00256 1.04480 D14 -2.20628 0.00016 0.00000 0.00920 0.00921 -2.19707 D15 -2.48810 0.00008 0.00000 -0.00171 -0.00173 -2.48982 D16 0.54145 0.00025 0.00000 0.01003 0.01004 0.55149 D17 2.51830 -0.00004 0.00000 -0.06295 -0.06294 2.45536 D18 -0.64137 -0.00010 0.00000 -0.06618 -0.06618 -0.70755 D19 -0.98146 0.00004 0.00000 -0.06274 -0.06274 -1.04419 D20 2.14206 -0.00002 0.00000 -0.06597 -0.06597 2.07608 D21 3.12190 0.00002 0.00000 -0.00014 -0.00014 3.12176 D22 -0.03640 -0.00004 0.00000 -0.00308 -0.00307 -0.03948 D23 2.99638 -0.00006 0.00000 -0.01750 -0.01750 2.97887 D24 -0.18722 -0.00005 0.00000 -0.01854 -0.01854 -0.20576 D25 -1.11808 0.00010 0.00000 -0.11203 -0.11202 -1.23010 D26 1.00758 -0.00011 0.00000 -0.11243 -0.11244 0.89514 D27 3.09054 -0.00012 0.00000 -0.10957 -0.10957 2.98097 D28 -1.32225 0.00005 0.00000 0.02795 0.02795 -1.29430 D29 0.80224 -0.00005 0.00000 0.02705 0.02705 0.82929 D30 2.89540 -0.00002 0.00000 0.02712 0.02712 2.92252 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.338968 0.001800 NO RMS Displacement 0.072015 0.001200 NO Predicted change in Energy=-4.358822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019268 0.092940 -0.336969 2 6 0 -0.017510 0.970597 -0.845937 3 6 0 -1.856075 1.941891 -1.194596 4 6 0 -2.156579 0.885176 -0.290097 5 1 0 0.671113 0.623030 -1.623452 6 1 0 -1.636450 1.766490 -2.253341 7 1 0 -3.029908 0.817527 0.338684 8 1 0 -0.904710 -0.960328 -0.152420 9 6 0 -2.288023 3.336219 -0.918644 10 6 0 0.465725 2.161990 -0.106234 11 8 0 -1.683748 4.364642 -1.114259 12 8 0 0.283535 2.495948 1.041287 13 8 0 -3.563989 3.327967 -0.397524 14 8 0 1.274242 2.880377 -0.963818 15 6 0 -4.129216 4.620648 -0.046378 16 1 0 -3.608636 5.008728 0.834747 17 1 0 -4.039321 5.315581 -0.887327 18 1 0 -5.172156 4.367627 0.171154 19 6 0 1.685959 4.198294 -0.506223 20 1 0 0.818904 4.867220 -0.589026 21 1 0 2.051285 4.149331 0.524390 22 1 0 2.476852 4.462467 -1.214385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425781 0.000000 3 C 2.203268 2.108387 0.000000 4 C 1.386835 2.211757 1.423049 0.000000 5 H 2.189389 1.095232 2.882706 3.137260 0.000000 6 H 2.618046 2.288056 1.095418 2.213950 2.651247 7 H 2.241474 3.240571 2.234508 1.078260 4.193491 8 H 1.075433 2.235300 3.227089 2.234282 2.674730 9 C 3.530856 3.279738 1.485557 2.533764 4.076106 10 C 2.557227 1.483271 2.573661 2.922419 2.170836 11 O 4.392397 3.790499 2.430200 3.606868 4.450203 12 O 3.061262 2.445186 3.143896 3.212681 3.280071 13 O 4.116390 4.282030 2.339551 2.821271 5.172589 14 O 3.663732 2.308631 3.276110 4.025575 2.427859 15 C 5.500577 5.555924 3.696121 4.231364 6.442924 16 H 5.678267 5.659274 4.073720 4.514136 6.602526 17 H 6.058019 5.920773 4.030231 4.850762 6.689552 18 H 5.981439 6.256569 4.329649 4.629678 7.168432 19 C 4.919434 3.665411 4.255728 5.078243 3.880802 20 H 5.122124 3.993652 4.009960 4.979913 4.370930 21 H 5.159897 4.032624 4.805743 5.387412 4.353492 22 H 5.664405 4.307058 5.012779 5.926213 4.262546 6 7 8 9 10 6 H 0.000000 7 H 3.092062 0.000000 8 H 3.519212 2.813968 0.000000 9 C 2.161021 2.911199 4.578315 0.000000 10 C 3.030780 3.771602 3.410146 3.101927 0.000000 11 O 2.837276 4.062661 5.466932 1.208746 3.238522 12 O 3.882399 3.780165 3.844828 3.340703 1.208936 13 O 3.098011 2.670123 5.051863 1.378304 4.205110 14 O 3.372794 4.947481 4.489679 3.591596 1.380301 15 C 4.385291 3.977497 6.446392 2.408443 5.211723 16 H 4.892638 4.259950 6.626865 2.759653 5.058634 17 H 4.498425 4.770169 7.053574 2.643085 5.554339 18 H 5.014509 4.149760 6.833952 3.251105 6.060320 19 C 4.472638 5.863690 5.783436 4.087273 2.407384 20 H 4.291065 5.663393 6.092766 3.479312 2.770576 21 H 5.195490 6.078974 5.941767 4.644685 2.619392 22 H 5.026627 6.783953 6.478383 4.905093 3.250358 11 12 13 14 15 11 O 0.000000 12 O 3.465342 0.000000 13 O 2.263561 4.191166 0.000000 14 O 3.312911 2.269302 4.891779 0.000000 15 C 2.680713 5.016944 1.453894 5.750442 0.000000 16 H 2.814013 4.637426 2.084572 5.622029 1.094528 17 H 2.550393 5.509715 2.101537 5.845512 1.094627 18 H 3.717699 5.833085 1.997621 6.712385 1.095018 19 C 3.428163 2.694358 5.322710 1.454582 5.848598 20 H 2.606093 2.927025 4.649272 2.072521 4.983890 21 H 4.084361 2.475035 5.749423 2.104472 6.224669 22 H 4.162954 3.710242 6.200493 2.003013 6.710394 16 17 18 19 20 16 H 0.000000 17 H 1.801441 0.000000 18 H 1.815478 1.817227 0.000000 19 C 5.521571 5.845716 6.893566 0.000000 20 H 4.652985 4.887981 6.059725 1.098227 0.000000 21 H 5.733201 6.359919 7.235367 1.094543 1.809371 22 H 6.444417 6.579915 7.774062 1.093980 1.817606 21 22 21 H 0.000000 22 H 1.817278 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 -0.825496 2.489828 0.086269 2 6 0 -1.528077 1.351209 -0.406456 3 6 0 0.514109 0.950221 -0.744068 4 6 0 0.492734 2.062784 0.142957 5 1 0 -2.286134 1.471559 -1.187736 6 1 0 0.255490 1.037586 -1.804929 7 1 0 1.307327 2.390995 0.768546 8 1 0 -1.241368 3.467231 0.254461 9 6 0 1.331650 -0.254091 -0.447187 10 6 0 -1.646296 0.082648 0.353063 11 8 0 1.052470 -1.416612 -0.625152 12 8 0 -1.377669 -0.165893 1.505275 13 8 0 2.549030 0.132498 0.070748 14 8 0 -2.209391 -0.852971 -0.491195 15 6 0 3.464418 -0.934676 0.440900 16 1 0 3.076889 -1.443250 1.329249 17 1 0 3.582135 -1.638938 -0.388779 18 1 0 4.388452 -0.386339 0.651973 19 6 0 -2.221779 -2.226270 -0.011922 20 1 0 -1.197662 -2.615846 -0.086202 21 1 0 -2.587989 -2.269251 1.018645 22 1 0 -2.900241 -2.719828 -0.713977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962980 0.7571769 0.5518596 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6133255952 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002117 0.000356 -0.004788 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151328509269 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552938 0.001109335 -0.000115797 2 6 -0.000802476 -0.000582509 0.000307849 3 6 0.000294431 -0.000162852 -0.000107977 4 6 -0.000089101 -0.000299525 -0.000020923 5 1 -0.000100460 0.000053448 -0.000004832 6 1 0.000055432 0.000078168 0.000047601 7 1 0.000041065 0.000038328 -0.000026497 8 1 0.000109147 0.000070539 -0.000116859 9 6 -0.000080429 -0.000363710 0.000162106 10 6 0.000064405 -0.000302909 0.000063661 11 8 0.000000455 0.000167013 -0.000147330 12 8 -0.000034791 0.000007001 0.000019850 13 8 0.000437102 0.000396714 -0.000140645 14 8 -0.000061015 -0.000007426 -0.000051351 15 6 -0.000428078 -0.000319379 0.000186132 16 1 0.000131251 -0.000107270 0.000051718 17 1 0.000036470 -0.000119837 -0.000124339 18 1 -0.000176633 0.000327047 0.000043263 19 6 0.000115949 -0.000023146 -0.000020402 20 1 -0.000075703 0.000026638 -0.000025510 21 1 -0.000015546 -0.000007795 -0.000003352 22 1 0.000025590 0.000022126 0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109335 RMS 0.000250650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001233055 RMS 0.000191766 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.14755 0.00006 0.00036 0.00175 0.00672 Eigenvalues --- 0.01238 0.01478 0.01508 0.02281 0.02877 Eigenvalues --- 0.03584 0.04907 0.05206 0.06002 0.06017 Eigenvalues --- 0.06031 0.06051 0.07357 0.08847 0.09059 Eigenvalues --- 0.09620 0.09845 0.11346 0.11398 0.12715 Eigenvalues --- 0.13416 0.13800 0.14193 0.14291 0.14411 Eigenvalues --- 0.14875 0.14906 0.16229 0.17170 0.18038 Eigenvalues --- 0.18226 0.21526 0.21795 0.25092 0.25880 Eigenvalues --- 0.25892 0.26268 0.26294 0.26867 0.27089 Eigenvalues --- 0.27672 0.27697 0.28408 0.31240 0.36105 Eigenvalues --- 0.36517 0.39588 0.40855 0.49963 0.50835 Eigenvalues --- 0.52064 0.56144 0.82978 0.91235 0.91592 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37238 0.34025 0.33423 -0.32076 0.30798 A10 A11 A3 R6 D10 1 -0.30008 0.17637 0.17439 0.17283 -0.17266 RFO step: Lambda0=8.235257888D-08 Lambda=-3.05194013D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04029771 RMS(Int)= 0.00127646 Iteration 2 RMS(Cart)= 0.00145664 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69434 -0.00123 0.00000 -0.00119 -0.00119 2.69315 R2 2.62074 -0.00039 0.00000 0.00027 0.00027 2.62100 R3 2.03227 -0.00008 0.00000 0.00002 0.00002 2.03229 R4 2.06969 -0.00008 0.00000 0.00012 0.00012 2.06981 R5 2.80298 -0.00022 0.00000 -0.00044 -0.00044 2.80253 R6 2.68917 0.00000 0.00000 -0.00038 -0.00038 2.68879 R7 2.07004 -0.00005 0.00000 0.00001 0.00001 2.07005 R8 2.80730 0.00001 0.00000 -0.00021 -0.00021 2.80708 R9 2.03762 -0.00005 0.00000 -0.00001 -0.00001 2.03761 R10 2.28420 0.00017 0.00000 0.00036 0.00036 2.28456 R11 2.60462 0.00000 0.00000 -0.00046 -0.00046 2.60416 R12 2.28456 0.00003 0.00000 0.00013 0.00013 2.28468 R13 2.60839 0.00005 0.00000 -0.00008 -0.00008 2.60831 R14 2.74746 0.00001 0.00000 -0.00043 -0.00043 2.74704 R15 2.74876 0.00002 0.00000 -0.00030 -0.00030 2.74846 R16 2.06836 0.00007 0.00000 0.00045 0.00045 2.06881 R17 2.06855 0.00002 0.00000 0.00069 0.00069 2.06924 R18 2.06928 0.00010 0.00000 -0.00010 -0.00010 2.06918 R19 2.07535 0.00008 0.00000 -0.00056 -0.00056 2.07479 R20 2.06839 -0.00001 0.00000 0.00072 0.00072 2.06911 R21 2.06732 0.00001 0.00000 -0.00003 -0.00003 2.06729 A1 1.80967 0.00004 0.00000 0.00055 0.00055 1.81022 A2 2.20098 -0.00016 0.00000 -0.00120 -0.00120 2.19977 A3 2.26665 0.00010 0.00000 0.00042 0.00042 2.26707 A4 2.09420 0.00002 0.00000 -0.00032 -0.00032 2.09388 A5 2.14756 -0.00004 0.00000 0.00013 0.00013 2.14768 A6 1.98678 0.00000 0.00000 -0.00008 -0.00008 1.98670 A7 2.13858 0.00012 0.00000 0.00139 0.00139 2.13997 A8 2.11472 -0.00013 0.00000 0.00047 0.00047 2.11519 A9 1.96939 0.00000 0.00000 -0.00121 -0.00121 1.96818 A10 1.80240 -0.00032 0.00000 0.00014 0.00014 1.80254 A11 2.27586 0.00019 0.00000 0.00015 0.00015 2.27602 A12 2.19972 0.00013 0.00000 -0.00057 -0.00057 2.19915 A13 2.24356 0.00002 0.00000 -0.00213 -0.00213 2.24143 A14 1.91112 0.00004 0.00000 0.00223 0.00223 1.91334 A15 2.12831 -0.00006 0.00000 -0.00010 -0.00010 2.12821 A16 2.27332 0.00003 0.00000 0.00095 0.00095 2.27427 A17 1.87448 -0.00009 0.00000 -0.00085 -0.00085 1.87363 A18 2.13441 0.00006 0.00000 -0.00011 -0.00011 2.13430 A19 2.03297 0.00037 0.00000 0.00207 0.00207 2.03504 A20 2.02851 0.00003 0.00000 0.00294 0.00294 2.03145 A21 1.90157 -0.00029 0.00000 -0.00425 -0.00425 1.89732 A22 1.92515 -0.00033 0.00000 -0.00086 -0.00086 1.92429 A23 1.78525 0.00067 0.00000 0.00522 0.00522 1.79047 A24 1.93297 0.00012 0.00000 0.00087 0.00086 1.93383 A25 1.95520 -0.00003 0.00000 0.00020 0.00020 1.95540 A26 1.95792 -0.00012 0.00000 -0.00110 -0.00111 1.95682 A27 1.88040 -0.00005 0.00000 -0.00414 -0.00414 1.87626 A28 1.92853 -0.00002 0.00000 0.00295 0.00295 1.93148 A29 1.79238 0.00007 0.00000 0.00284 0.00284 1.79522 A30 1.94094 0.00001 0.00000 -0.00067 -0.00067 1.94027 A31 1.95507 0.00001 0.00000 0.00061 0.00061 1.95568 A32 1.95953 -0.00001 0.00000 -0.00138 -0.00138 1.95815 D1 -2.36902 0.00017 0.00000 0.00225 0.00225 -2.36677 D2 1.14344 0.00023 0.00000 0.00316 0.00316 1.14661 D3 0.66534 0.00001 0.00000 0.00023 0.00023 0.66557 D4 -2.10538 0.00006 0.00000 0.00114 0.00114 -2.10424 D5 0.35507 -0.00011 0.00000 -0.00001 -0.00001 0.35506 D6 -2.68003 -0.00011 0.00000 0.00282 0.00282 -2.67720 D7 -2.67362 0.00008 0.00000 0.00226 0.00226 -2.67136 D8 0.57447 0.00009 0.00000 0.00509 0.00509 0.57956 D9 0.19973 -0.00005 0.00000 -0.01200 -0.01200 0.18773 D10 -2.98954 -0.00002 0.00000 -0.01224 -0.01224 -3.00179 D11 -2.59157 0.00000 0.00000 -0.01109 -0.01109 -2.60266 D12 0.50234 0.00003 0.00000 -0.01133 -0.01133 0.49101 D13 1.04480 -0.00001 0.00000 -0.00210 -0.00210 1.04270 D14 -2.19707 0.00000 0.00000 -0.00470 -0.00470 -2.20177 D15 -2.48982 -0.00007 0.00000 -0.00031 -0.00031 -2.49013 D16 0.55149 -0.00007 0.00000 -0.00292 -0.00292 0.54858 D17 2.45536 0.00011 0.00000 0.04706 0.04706 2.50242 D18 -0.70755 0.00006 0.00000 0.04656 0.04656 -0.66099 D19 -1.04419 0.00008 0.00000 0.04920 0.04920 -0.99500 D20 2.07608 0.00003 0.00000 0.04870 0.04869 2.12478 D21 3.12176 -0.00003 0.00000 -0.00514 -0.00514 3.11662 D22 -0.03948 -0.00008 0.00000 -0.00564 -0.00564 -0.04511 D23 2.97887 -0.00003 0.00000 0.01617 0.01617 2.99504 D24 -0.20576 -0.00001 0.00000 0.01599 0.01599 -0.18978 D25 -1.23010 0.00014 0.00000 -0.03032 -0.03033 -1.26043 D26 0.89514 -0.00011 0.00000 -0.03255 -0.03254 0.86260 D27 2.98097 -0.00003 0.00000 -0.03136 -0.03136 2.94961 D28 -1.29430 -0.00001 0.00000 -0.07346 -0.07346 -1.36776 D29 0.82929 -0.00004 0.00000 -0.07513 -0.07513 0.75415 D30 2.92252 -0.00003 0.00000 -0.07375 -0.07374 2.84878 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.142701 0.001800 NO RMS Displacement 0.040288 0.001200 NO Predicted change in Energy=-1.567423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020022 0.099585 -0.335313 2 6 0 -0.020513 0.978917 -0.844051 3 6 0 -1.863155 1.938398 -1.208583 4 6 0 -2.162217 0.885589 -0.299382 5 1 0 0.672732 0.630451 -1.617132 6 1 0 -1.634840 1.759213 -2.264858 7 1 0 -3.037563 0.818269 0.326616 8 1 0 -0.900271 -0.952191 -0.145568 9 6 0 -2.304713 3.331840 -0.944220 10 6 0 0.455224 2.175121 -0.107730 11 8 0 -1.721607 4.363185 -1.184736 12 8 0 0.259255 2.519571 1.034478 13 8 0 -3.559486 3.319592 -0.374611 14 8 0 1.276399 2.884109 -0.961031 15 6 0 -4.126873 4.610691 -0.022067 16 1 0 -3.595572 5.000863 0.852005 17 1 0 -4.047206 5.303099 -0.866598 18 1 0 -5.167411 4.359213 0.208122 19 6 0 1.704411 4.196902 -0.504174 20 1 0 0.868544 4.890708 -0.663593 21 1 0 1.994543 4.163185 0.551075 22 1 0 2.552366 4.418050 -1.159016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425151 0.000000 3 C 2.203340 2.109222 0.000000 4 C 1.386976 2.211848 1.422846 0.000000 5 H 2.188675 1.095295 2.882423 3.136638 0.000000 6 H 2.618303 2.287707 1.095424 2.214598 2.649253 7 H 2.241680 3.240194 2.234001 1.078256 4.192818 8 H 1.075442 2.234061 3.226864 2.234637 2.672938 9 C 3.531101 3.280831 1.485443 2.533825 4.076211 10 C 2.556559 1.483037 2.577361 2.924145 2.170624 11 O 4.403638 3.803033 2.429032 3.615476 4.455685 12 O 3.060916 2.445559 3.142245 3.211325 3.281885 13 O 4.101080 4.268894 2.341098 2.807559 5.165946 14 O 3.663147 2.307688 3.288228 4.031866 2.423603 15 C 5.486412 5.543251 3.697754 4.220564 6.436051 16 H 5.662659 5.642137 4.077497 4.507292 6.589048 17 H 6.043398 5.908749 4.025946 4.836250 6.683918 18 H 5.969974 6.246922 4.334225 4.621127 7.165368 19 C 4.923318 3.666921 4.280719 5.094855 3.875901 20 H 5.160360 4.015607 4.058981 5.035787 4.370053 21 H 5.136744 4.018258 4.788309 5.361397 4.350691 22 H 5.664767 4.306571 5.064381 5.953533 4.253093 6 7 8 9 10 6 H 0.000000 7 H 3.093339 0.000000 8 H 3.518905 2.815227 0.000000 9 C 2.160086 2.910349 4.578561 0.000000 10 C 3.032251 3.772170 3.408648 3.107244 0.000000 11 O 2.820437 4.072144 5.477927 1.208939 3.268969 12 O 3.879608 3.776838 3.845795 3.339006 1.209003 13 O 3.116420 2.649667 5.037063 1.378063 4.183172 14 O 3.382405 4.953382 4.485540 3.609032 1.380258 15 C 4.401280 3.961141 6.432096 2.409583 5.189889 16 H 4.905874 4.252235 6.610496 2.770989 5.031387 17 H 4.509298 4.749404 7.039299 2.632141 5.534618 18 H 5.035345 4.133834 6.822360 3.252450 6.040202 19 C 4.493655 5.881470 5.781533 4.124930 2.409405 20 H 4.317087 5.729132 6.126706 3.546601 2.802540 21 H 5.184687 6.046564 5.918812 4.627164 2.599216 22 H 5.081830 6.812697 6.464308 4.981688 3.245603 11 12 13 14 15 11 O 0.000000 12 O 3.499662 0.000000 13 O 2.263446 4.148294 0.000000 14 O 3.350485 2.269256 4.890737 0.000000 15 C 2.682976 4.972643 1.453669 5.749616 0.000000 16 H 2.840192 4.588006 2.081481 5.612829 1.094767 17 H 2.528450 5.468795 2.101005 5.848179 1.094993 18 H 3.716670 5.789288 2.001454 6.713087 1.094965 19 C 3.496915 2.696176 5.338077 1.454420 5.865792 20 H 2.694207 2.979424 4.707373 2.069119 5.044220 21 H 4.106435 2.438518 5.693486 2.106711 6.164453 22 H 4.274403 3.697837 6.259124 2.005060 6.778053 16 17 18 19 20 16 H 0.000000 17 H 1.802474 0.000000 18 H 1.815757 1.816811 0.000000 19 C 5.529502 5.868230 6.910546 0.000000 20 H 4.715666 4.937193 6.121693 1.097932 0.000000 21 H 5.660535 6.309670 7.172840 1.094926 1.809028 22 H 6.494692 6.665071 7.840121 1.093962 1.817720 21 22 21 H 0.000000 22 H 1.816737 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 -0.806528 2.491352 0.091120 2 6 0 -1.517235 1.357432 -0.398959 3 6 0 0.521442 0.950102 -0.754901 4 6 0 0.510872 2.059855 0.135509 5 1 0 -2.279947 1.483162 -1.174932 6 1 0 0.252760 1.039649 -1.813080 7 1 0 1.331228 2.381807 0.756796 8 1 0 -1.218040 3.469815 0.263874 9 6 0 1.337638 -0.257689 -0.469234 10 6 0 -1.637130 0.088367 0.358998 11 8 0 1.069074 -1.415510 -0.690275 12 8 0 -1.352972 -0.167373 1.505968 13 8 0 2.537607 0.117408 0.095066 14 8 0 -2.224460 -0.837751 -0.479133 15 6 0 3.445608 -0.955239 0.466702 16 1 0 3.045097 -1.464381 1.349243 17 1 0 3.565042 -1.656318 -0.365904 18 1 0 4.372883 -0.416810 0.688521 19 6 0 -2.265470 -2.209973 0.001143 20 1 0 -1.267802 -2.642687 -0.150092 21 1 0 -2.554222 -2.241415 1.056840 22 1 0 -3.016164 -2.672266 -0.646542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922902 0.7548753 0.5523474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3758505116 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000942 -0.000747 0.003578 Ang= -0.43 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) = -0.151335876641 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317126 0.000739479 -0.000183400 2 6 -0.000452525 -0.000486559 0.000170742 3 6 0.000008519 0.000012958 -0.000012234 4 6 0.000078985 -0.000177716 0.000041972 5 1 -0.000008332 0.000016092 0.000017898 6 1 0.000076594 -0.000015687 0.000058753 7 1 -0.000020393 -0.000006877 -0.000011476 8 1 0.000029865 0.000028822 -0.000060490 9 6 0.000031030 0.000071309 0.000068232 10 6 -0.000107165 -0.000035789 -0.000075572 11 8 0.000027058 -0.000020530 -0.000042728 12 8 0.000009974 0.000014290 0.000036572 13 8 -0.000025475 -0.000161514 0.000014648 14 8 0.000100255 -0.000045372 -0.000006391 15 6 0.000035212 0.000079114 -0.000023872 16 1 -0.000020255 -0.000018884 0.000000223 17 1 -0.000035860 0.000020010 0.000012702 18 1 0.000054901 0.000001058 -0.000017452 19 6 -0.000068204 0.000017853 -0.000001760 20 1 -0.000026978 -0.000012462 0.000035503 21 1 0.000019937 0.000003386 0.000000479 22 1 -0.000024272 -0.000022981 -0.000022350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739479 RMS 0.000140557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000786541 RMS 0.000116967 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.14754 -0.00051 0.00112 0.00174 0.00675 Eigenvalues --- 0.01240 0.01479 0.01507 0.02281 0.02878 Eigenvalues --- 0.03589 0.04909 0.05206 0.06003 0.06017 Eigenvalues --- 0.06032 0.06051 0.07357 0.08846 0.09057 Eigenvalues --- 0.09622 0.09846 0.11349 0.11398 0.12717 Eigenvalues --- 0.13417 0.13800 0.14193 0.14295 0.14411 Eigenvalues --- 0.14884 0.14906 0.16236 0.17171 0.18038 Eigenvalues --- 0.18280 0.21526 0.21799 0.25098 0.25882 Eigenvalues --- 0.25893 0.26269 0.26295 0.26867 0.27089 Eigenvalues --- 0.27672 0.27697 0.28413 0.31257 0.36105 Eigenvalues --- 0.36519 0.39593 0.40857 0.49982 0.50837 Eigenvalues --- 0.52103 0.56178 0.83025 0.91235 0.91593 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37226 0.34032 0.33425 -0.32089 0.30814 A10 A11 A3 D10 R6 1 -0.29993 0.17620 0.17436 -0.17283 0.17279 RFO step: Lambda0=2.003209708D-08 Lambda=-5.14505687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09494373 RMS(Int)= 0.04461974 Iteration 2 RMS(Cart)= 0.07619928 RMS(Int)= 0.00891884 Iteration 3 RMS(Cart)= 0.01287781 RMS(Int)= 0.00017847 Iteration 4 RMS(Cart)= 0.00024071 RMS(Int)= 0.00003368 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69315 -0.00079 0.00000 -0.01246 -0.01246 2.68069 R2 2.62100 -0.00029 0.00000 -0.00068 -0.00068 2.62033 R3 2.03229 -0.00004 0.00000 0.00079 0.00079 2.03308 R4 2.06981 -0.00002 0.00000 0.00021 0.00021 2.07002 R5 2.80253 -0.00011 0.00000 -0.00027 -0.00027 2.80226 R6 2.68879 -0.00003 0.00000 0.00024 0.00024 2.68903 R7 2.07005 -0.00004 0.00000 -0.00072 -0.00072 2.06933 R8 2.80708 -0.00005 0.00000 0.00062 0.00062 2.80770 R9 2.03761 0.00001 0.00000 -0.00078 -0.00078 2.03683 R10 2.28456 0.00000 0.00000 0.00017 0.00017 2.28473 R11 2.60416 -0.00001 0.00000 -0.00052 -0.00052 2.60364 R12 2.28468 0.00004 0.00000 -0.00012 -0.00012 2.28457 R13 2.60831 -0.00003 0.00000 0.00054 0.00054 2.60885 R14 2.74704 0.00005 0.00000 0.00115 0.00115 2.74818 R15 2.74846 -0.00004 0.00000 0.00039 0.00039 2.74885 R16 2.06881 -0.00002 0.00000 -0.00147 -0.00147 2.06734 R17 2.06924 0.00000 0.00000 0.00210 0.00210 2.07133 R18 2.06918 -0.00006 0.00000 -0.00133 -0.00133 2.06785 R19 2.07479 0.00001 0.00000 0.00110 0.00110 2.07589 R20 2.06911 0.00001 0.00000 -0.00099 -0.00099 2.06812 R21 2.06729 -0.00001 0.00000 -0.00004 -0.00004 2.06725 A1 1.81022 -0.00016 0.00000 0.00577 0.00577 1.81599 A2 2.19977 0.00002 0.00000 -0.00583 -0.00583 2.19394 A3 2.26707 0.00013 0.00000 -0.00015 -0.00015 2.26691 A4 2.09388 0.00006 0.00000 0.00341 0.00340 2.09728 A5 2.14768 -0.00009 0.00000 0.00068 0.00067 2.14835 A6 1.98670 0.00004 0.00000 -0.00186 -0.00187 1.98483 A7 2.13997 -0.00005 0.00000 0.00392 0.00392 2.14389 A8 2.11519 0.00006 0.00000 -0.00342 -0.00343 2.11177 A9 1.96818 0.00001 0.00000 0.00153 0.00153 1.96971 A10 1.80254 -0.00037 0.00000 -0.00552 -0.00552 1.79703 A11 2.27602 0.00019 0.00000 0.00314 0.00313 2.27915 A12 2.19915 0.00017 0.00000 0.00259 0.00259 2.20173 A13 2.24143 -0.00004 0.00000 0.00145 0.00144 2.24287 A14 1.91334 -0.00003 0.00000 -0.00248 -0.00249 1.91085 A15 2.12821 0.00007 0.00000 0.00090 0.00089 2.12910 A16 2.27427 0.00002 0.00000 0.00059 0.00059 2.27486 A17 1.87363 -0.00002 0.00000 -0.00005 -0.00005 1.87358 A18 2.13430 0.00000 0.00000 -0.00040 -0.00041 2.13390 A19 2.03504 -0.00011 0.00000 -0.00044 -0.00044 2.03460 A20 2.03145 -0.00012 0.00000 -0.00441 -0.00441 2.02704 A21 1.89732 -0.00001 0.00000 -0.02998 -0.02994 1.86737 A22 1.92429 0.00007 0.00000 0.02484 0.02483 1.94912 A23 1.79047 -0.00004 0.00000 0.00534 0.00525 1.79573 A24 1.93383 0.00001 0.00000 0.00142 0.00152 1.93535 A25 1.95540 -0.00001 0.00000 0.00105 0.00100 1.95640 A26 1.95682 -0.00002 0.00000 -0.00280 -0.00293 1.95389 A27 1.87626 -0.00001 0.00000 0.00563 0.00564 1.88190 A28 1.93148 0.00002 0.00000 -0.00435 -0.00436 1.92713 A29 1.79522 -0.00005 0.00000 -0.00373 -0.00374 1.79148 A30 1.94027 -0.00001 0.00000 0.00014 0.00014 1.94042 A31 1.95568 0.00003 0.00000 0.00042 0.00043 1.95610 A32 1.95815 0.00002 0.00000 0.00169 0.00168 1.95983 D1 -2.36677 0.00003 0.00000 0.01143 0.01144 -2.35533 D2 1.14661 -0.00002 0.00000 0.00456 0.00455 1.15116 D3 0.66557 -0.00004 0.00000 0.00966 0.00967 0.67524 D4 -2.10424 -0.00010 0.00000 0.00279 0.00278 -2.10146 D5 0.35506 -0.00015 0.00000 -0.00331 -0.00331 0.35175 D6 -2.67720 -0.00008 0.00000 -0.00541 -0.00541 -2.68261 D7 -2.67136 -0.00006 0.00000 -0.00096 -0.00096 -2.67232 D8 0.57956 0.00001 0.00000 -0.00306 -0.00306 0.57650 D9 0.18773 0.00003 0.00000 0.01736 0.01735 0.20508 D10 -3.00179 0.00010 0.00000 0.02071 0.02071 -2.98108 D11 -2.60266 -0.00003 0.00000 0.00988 0.00988 -2.59278 D12 0.49101 0.00004 0.00000 0.01323 0.01324 0.50425 D13 1.04270 -0.00002 0.00000 -0.00296 -0.00296 1.03974 D14 -2.20177 -0.00007 0.00000 -0.00091 -0.00091 -2.20268 D15 -2.49013 0.00006 0.00000 0.00374 0.00374 -2.48639 D16 0.54858 0.00000 0.00000 0.00579 0.00579 0.55437 D17 2.50242 -0.00001 0.00000 -0.00822 -0.00822 2.49420 D18 -0.66099 -0.00003 0.00000 -0.01532 -0.01532 -0.67631 D19 -0.99500 0.00005 0.00000 -0.00150 -0.00150 -0.99650 D20 2.12478 0.00003 0.00000 -0.00859 -0.00860 2.11618 D21 3.11662 0.00001 0.00000 -0.02011 -0.02012 3.09650 D22 -0.04511 -0.00001 0.00000 -0.02665 -0.02665 -0.07176 D23 2.99504 -0.00008 0.00000 -0.02006 -0.02006 2.97498 D24 -0.18978 -0.00002 0.00000 -0.01701 -0.01701 -0.20678 D25 -1.26043 -0.00003 0.00000 -0.42221 -0.42209 -1.68251 D26 0.86260 0.00002 0.00000 -0.42418 -0.42437 0.43823 D27 2.94961 0.00000 0.00000 -0.41292 -0.41285 2.53676 D28 -1.36776 0.00006 0.00000 0.10296 0.10296 -1.26480 D29 0.75415 0.00005 0.00000 0.10410 0.10409 0.85824 D30 2.84878 0.00005 0.00000 0.10186 0.10187 2.95065 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.808152 0.001800 NO RMS Displacement 0.172334 0.001200 NO Predicted change in Energy=-1.805497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014348 0.104256 -0.304574 2 6 0 -0.019373 0.969492 -0.827742 3 6 0 -1.858508 1.928885 -1.193869 4 6 0 -2.158020 0.887597 -0.271442 5 1 0 0.664131 0.614866 -1.606830 6 1 0 -1.628943 1.740570 -2.247886 7 1 0 -3.032179 0.826059 0.356100 8 1 0 -0.891140 -0.945540 -0.104007 9 6 0 -2.295569 3.325878 -0.939094 10 6 0 0.467694 2.171502 -0.108780 11 8 0 -1.709084 4.354512 -1.183425 12 8 0 0.295753 2.522303 1.035297 13 8 0 -3.555576 3.318782 -0.381753 14 8 0 1.263999 2.880989 -0.985380 15 6 0 -4.111853 4.611337 -0.014636 16 1 0 -3.911623 4.754474 1.051306 17 1 0 -3.674448 5.423322 -0.606917 18 1 0 -5.179278 4.484741 -0.219533 19 6 0 1.671445 4.207963 -0.550555 20 1 0 0.792436 4.864505 -0.605587 21 1 0 2.073304 4.169740 0.466676 22 1 0 2.433206 4.478126 -1.287738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418560 0.000000 3 C 2.198346 2.106396 0.000000 4 C 1.386617 2.211332 1.422975 0.000000 5 H 2.184922 1.095406 2.874178 3.134036 0.000000 6 H 2.613754 2.280808 1.095041 2.216713 2.633696 7 H 2.242572 3.240225 2.235202 1.077845 4.190514 8 H 1.075862 2.225111 3.222719 2.234594 2.666873 9 C 3.524626 3.278113 1.485773 2.531777 4.068819 10 C 2.551135 1.482893 2.578274 2.927327 2.169299 11 O 4.395419 3.799999 2.430247 3.612860 4.449312 12 O 3.059178 2.445699 3.156290 3.225032 3.279460 13 O 4.098411 4.268817 2.339098 2.806420 5.159254 14 O 3.655764 2.307751 3.271089 4.024119 2.425151 15 C 5.476530 5.538283 3.696444 4.213034 6.427822 16 H 5.644213 5.745131 4.152113 4.447193 6.718599 17 H 5.954830 5.765843 3.981612 4.794256 6.553194 18 H 6.045041 6.273079 4.302237 4.697887 7.144646 19 C 4.910642 3.663795 4.250720 5.076173 3.878240 20 H 5.100495 3.984911 3.998930 4.963128 4.367881 21 H 5.163001 4.036880 4.820579 5.405680 4.349980 22 H 5.655350 4.305491 4.992620 5.916427 4.261012 6 7 8 9 10 6 H 0.000000 7 H 3.096150 0.000000 8 H 3.515076 2.816790 0.000000 9 C 2.161140 2.910192 4.573270 0.000000 10 C 3.026113 3.778285 3.400354 3.107672 0.000000 11 O 2.823507 4.070712 5.470350 1.209028 3.264774 12 O 3.885209 3.796536 3.838315 3.355428 1.208941 13 O 3.112092 2.651800 5.035951 1.377787 4.192548 14 O 3.356128 4.947671 4.479260 3.587561 1.380543 15 C 4.403811 3.953666 6.423384 2.409547 5.189789 16 H 5.017859 4.085239 6.553489 2.934997 5.214975 17 H 4.521010 4.740753 6.968653 2.531979 5.289594 18 H 4.924385 4.281045 6.920219 3.190064 6.103411 19 C 4.456627 5.863734 5.772767 4.082430 2.406523 20 H 4.280092 5.644605 6.069813 3.466175 2.757632 21 H 5.193876 6.103964 5.939671 4.666405 2.627182 22 H 4.991708 6.775709 6.470599 4.879604 3.251721 11 12 13 14 15 11 O 0.000000 12 O 3.507005 0.000000 13 O 2.263834 4.180328 0.000000 14 O 3.324111 2.269205 4.876918 0.000000 15 C 2.684274 4.989330 1.454276 5.730291 0.000000 16 H 3.163095 4.762862 2.059524 5.868995 1.093989 17 H 2.310275 5.184136 2.119886 5.567311 1.096102 18 H 3.603928 5.949935 2.005539 6.683888 1.094260 19 C 3.442379 2.692379 5.304798 1.454629 5.822066 20 H 2.617554 2.902603 4.620018 2.073873 4.946248 21 H 4.130790 2.489390 5.755714 2.103406 6.219553 22 H 4.145447 3.713549 6.166879 2.002327 6.669058 16 17 18 19 20 16 H 0.000000 17 H 1.803694 0.000000 18 H 1.815141 1.815355 0.000000 19 C 5.833977 5.482595 6.864298 0.000000 20 H 4.988544 4.501703 5.996218 1.098514 0.000000 21 H 6.041776 5.980027 7.291780 1.094400 1.809163 22 H 6.767892 6.217745 7.687068 1.093941 1.818446 21 22 21 H 0.000000 22 H 1.817306 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 -0.818548 2.483021 0.089479 2 6 0 -1.524808 1.353172 -0.397300 3 6 0 0.511342 0.950313 -0.756052 4 6 0 0.501827 2.061751 0.132472 5 1 0 -2.283183 1.472761 -1.178632 6 1 0 0.234871 1.032259 -1.812444 7 1 0 1.323115 2.390619 0.748166 8 1 0 -1.237200 3.459136 0.260967 9 6 0 1.331338 -0.254232 -0.465882 10 6 0 -1.644914 0.084812 0.361520 11 8 0 1.063943 -1.414844 -0.673796 12 8 0 -1.376824 -0.166454 1.513271 13 8 0 2.537708 0.130925 0.076909 14 8 0 -2.206375 -0.849882 -0.485244 15 6 0 3.442229 -0.935974 0.475015 16 1 0 3.294035 -1.097475 1.546821 17 1 0 3.254671 -1.857160 -0.088613 18 1 0 4.427998 -0.515146 0.254630 19 6 0 -2.215048 -2.223862 -0.007701 20 1 0 -1.184797 -2.602297 -0.053540 21 1 0 -2.608535 -2.270998 1.012425 22 1 0 -2.869089 -2.723672 -0.728207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2916590 0.7590690 0.5546327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7372885822 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003001 -0.000073 -0.002909 Ang= 0.48 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) = -0.151171475393 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002672695 -0.004338722 0.001953860 2 6 0.003204535 0.003205389 -0.001874911 3 6 -0.000105923 0.001152816 0.000287677 4 6 0.000177183 0.000163612 -0.000260131 5 1 0.000399118 -0.000334375 0.000141251 6 1 -0.000290323 -0.000059431 -0.000159275 7 1 -0.000022653 0.000036824 0.000060600 8 1 -0.000433784 -0.000331204 0.000053607 9 6 -0.000399385 -0.001345135 -0.000687091 10 6 -0.000032056 0.000568277 0.000014554 11 8 0.000810122 0.000202806 0.000136045 12 8 -0.000087899 -0.000130337 -0.000211578 13 8 0.001410798 0.001242528 0.000238459 14 8 -0.000087020 0.000140106 0.000139415 15 6 -0.001727047 -0.000922672 0.000237336 16 1 0.000153290 -0.000071166 0.000257638 17 1 0.000135958 -0.000109242 -0.000442843 18 1 -0.000632839 0.000853535 0.000218647 19 6 -0.000001388 -0.000045755 0.000042027 20 1 0.000168887 0.000018298 -0.000158148 21 1 0.000021562 -0.000001838 0.000018945 22 1 0.000011558 0.000105685 -0.000006084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338722 RMS 0.001020623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005372153 RMS 0.000808208 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14753 0.00028 0.00075 0.00180 0.00641 Eigenvalues --- 0.01240 0.01454 0.01506 0.02273 0.02876 Eigenvalues --- 0.03591 0.04898 0.05204 0.06004 0.06017 Eigenvalues --- 0.06032 0.06051 0.07364 0.08847 0.09058 Eigenvalues --- 0.09629 0.09845 0.11353 0.11399 0.12718 Eigenvalues --- 0.13418 0.13797 0.14193 0.14301 0.14411 Eigenvalues --- 0.14892 0.14906 0.16229 0.17173 0.18044 Eigenvalues --- 0.18414 0.21533 0.21812 0.25125 0.25883 Eigenvalues --- 0.25893 0.26270 0.26295 0.26866 0.27089 Eigenvalues --- 0.27673 0.27697 0.28424 0.31313 0.36109 Eigenvalues --- 0.36523 0.39595 0.40871 0.50014 0.50863 Eigenvalues --- 0.52123 0.56209 0.83017 0.91239 0.91593 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37298 0.34060 0.33428 -0.32020 0.30830 A10 A11 A3 R6 D10 1 -0.30064 0.17673 0.17401 0.17310 -0.16906 RFO step: Lambda0=6.597008524D-07 Lambda=-2.90271703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07969488 RMS(Int)= 0.00866282 Iteration 2 RMS(Cart)= 0.01167409 RMS(Int)= 0.00013438 Iteration 3 RMS(Cart)= 0.00019597 RMS(Int)= 0.00000962 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68069 0.00537 0.00000 0.01242 0.01242 2.69311 R2 2.62033 0.00105 0.00000 0.00022 0.00022 2.62054 R3 2.03308 0.00028 0.00000 -0.00076 -0.00076 2.03233 R4 2.07002 0.00026 0.00000 -0.00031 -0.00031 2.06971 R5 2.80226 0.00045 0.00000 0.00020 0.00020 2.80246 R6 2.68903 0.00050 0.00000 0.00009 0.00009 2.68913 R7 2.06933 0.00010 0.00000 0.00053 0.00053 2.06986 R8 2.80770 -0.00007 0.00000 -0.00052 -0.00052 2.80719 R9 2.03683 0.00005 0.00000 0.00074 0.00074 2.03757 R10 2.28473 0.00054 0.00000 0.00020 0.00020 2.28493 R11 2.60364 0.00080 0.00000 -0.00022 -0.00022 2.60342 R12 2.28457 -0.00023 0.00000 -0.00011 -0.00011 2.28445 R13 2.60885 0.00015 0.00000 -0.00017 -0.00017 2.60868 R14 2.74818 0.00064 0.00000 -0.00115 -0.00115 2.74704 R15 2.74885 0.00010 0.00000 -0.00027 -0.00027 2.74858 R16 2.06734 0.00027 0.00000 0.00130 0.00130 2.06864 R17 2.07133 0.00021 0.00000 -0.00021 -0.00021 2.07112 R18 2.06785 0.00048 0.00000 0.00074 0.00074 2.06859 R19 2.07589 -0.00012 0.00000 -0.00054 -0.00054 2.07535 R20 2.06812 0.00003 0.00000 0.00030 0.00030 2.06841 R21 2.06725 0.00004 0.00000 0.00016 0.00016 2.06741 A1 1.81599 0.00016 0.00000 -0.00564 -0.00564 1.81035 A2 2.19394 0.00034 0.00000 0.00551 0.00551 2.19945 A3 2.26691 -0.00047 0.00000 0.00021 0.00021 2.26712 A4 2.09728 -0.00033 0.00000 -0.00366 -0.00366 2.09362 A5 2.14835 0.00036 0.00000 -0.00020 -0.00020 2.14815 A6 1.98483 -0.00002 0.00000 0.00214 0.00213 1.98696 A7 2.14389 -0.00011 0.00000 -0.00376 -0.00376 2.14013 A8 2.11177 0.00012 0.00000 0.00308 0.00307 2.11484 A9 1.96971 -0.00007 0.00000 -0.00139 -0.00140 1.96831 A10 1.79703 0.00184 0.00000 0.00569 0.00569 1.80271 A11 2.27915 -0.00091 0.00000 -0.00278 -0.00278 2.27637 A12 2.20173 -0.00094 0.00000 -0.00311 -0.00311 2.19863 A13 2.24287 -0.00057 0.00000 -0.00182 -0.00182 2.24104 A14 1.91085 0.00008 0.00000 0.00108 0.00108 1.91193 A15 2.12910 0.00050 0.00000 0.00088 0.00088 2.12998 A16 2.27486 -0.00020 0.00000 -0.00074 -0.00074 2.27411 A17 1.87358 0.00012 0.00000 0.00023 0.00022 1.87380 A18 2.13390 0.00007 0.00000 0.00044 0.00044 2.13434 A19 2.03460 0.00302 0.00000 0.00586 0.00586 2.04046 A20 2.02704 0.00052 0.00000 0.00222 0.00222 2.02926 A21 1.86737 -0.00031 0.00000 0.01380 0.01380 1.88117 A22 1.94912 -0.00084 0.00000 -0.01432 -0.01431 1.93481 A23 1.79573 0.00171 0.00000 0.00185 0.00182 1.79755 A24 1.93535 0.00016 0.00000 0.00031 0.00034 1.93569 A25 1.95640 -0.00028 0.00000 -0.00059 -0.00062 1.95578 A26 1.95389 -0.00038 0.00000 -0.00070 -0.00072 1.95317 A27 1.88190 0.00007 0.00000 -0.00149 -0.00149 1.88041 A28 1.92713 0.00001 0.00000 0.00141 0.00141 1.92853 A29 1.79148 0.00009 0.00000 0.00130 0.00130 1.79279 A30 1.94042 0.00005 0.00000 0.00074 0.00074 1.94116 A31 1.95610 -0.00018 0.00000 -0.00137 -0.00137 1.95474 A32 1.95983 -0.00004 0.00000 -0.00056 -0.00056 1.95926 D1 -2.35533 -0.00061 0.00000 -0.01208 -0.01207 -2.36741 D2 1.15116 -0.00061 0.00000 -0.00674 -0.00675 1.14441 D3 0.67524 -0.00036 0.00000 -0.01159 -0.01158 0.66366 D4 -2.10146 -0.00035 0.00000 -0.00625 -0.00626 -2.10771 D5 0.35175 0.00003 0.00000 0.00192 0.00192 0.35367 D6 -2.68261 0.00017 0.00000 0.00397 0.00397 -2.67864 D7 -2.67232 -0.00031 0.00000 0.00095 0.00095 -2.67137 D8 0.57650 -0.00018 0.00000 0.00300 0.00300 0.57950 D9 0.20508 -0.00009 0.00000 -0.00957 -0.00957 0.19551 D10 -2.98108 -0.00022 0.00000 -0.01146 -0.01146 -2.99254 D11 -2.59278 -0.00002 0.00000 -0.00347 -0.00347 -2.59625 D12 0.50425 -0.00015 0.00000 -0.00536 -0.00536 0.49889 D13 1.03974 0.00023 0.00000 0.00439 0.00438 1.04412 D14 -2.20268 0.00009 0.00000 0.00245 0.00244 -2.20024 D15 -2.48639 0.00004 0.00000 -0.00253 -0.00253 -2.48892 D16 0.55437 -0.00010 0.00000 -0.00447 -0.00447 0.54990 D17 2.49420 -0.00008 0.00000 -0.00436 -0.00435 2.48984 D18 -0.67631 0.00021 0.00000 0.00142 0.00142 -0.67489 D19 -0.99650 -0.00027 0.00000 -0.01125 -0.01125 -1.00775 D20 2.11618 0.00003 0.00000 -0.00547 -0.00548 2.11071 D21 3.09650 0.00026 0.00000 0.02112 0.02112 3.11762 D22 -0.07176 0.00051 0.00000 0.02640 0.02640 -0.04536 D23 2.97498 0.00012 0.00000 0.00470 0.00470 2.97968 D24 -0.20678 0.00000 0.00000 0.00295 0.00295 -0.20383 D25 -1.68251 0.00047 0.00000 0.21636 0.21641 -1.46610 D26 0.43823 -0.00004 0.00000 0.21714 0.21710 0.65533 D27 2.53676 0.00011 0.00000 0.21031 0.21030 2.74705 D28 -1.26480 -0.00018 0.00000 -0.03163 -0.03163 -1.29643 D29 0.85824 -0.00006 0.00000 -0.03081 -0.03081 0.82743 D30 2.95065 -0.00005 0.00000 -0.03007 -0.03007 2.92057 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.394168 0.001800 NO RMS Displacement 0.087046 0.001200 NO Predicted change in Energy=-1.656925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017476 0.097101 -0.322011 2 6 0 -0.017274 0.971678 -0.837492 3 6 0 -1.857865 1.936406 -1.197140 4 6 0 -2.157097 0.886331 -0.284559 5 1 0 0.672301 0.618042 -1.611431 6 1 0 -1.634519 1.754524 -2.253910 7 1 0 -3.030938 0.823265 0.343941 8 1 0 -0.900129 -0.954587 -0.130179 9 6 0 -2.293716 3.331815 -0.933369 10 6 0 0.463196 2.170642 -0.108850 11 8 0 -1.702555 4.360284 -1.167419 12 8 0 0.276783 2.517879 1.033984 13 8 0 -3.553322 3.323578 -0.375422 14 8 0 1.274334 2.879641 -0.971999 15 6 0 -4.125104 4.612701 -0.022743 16 1 0 -3.747453 4.886262 0.967640 17 1 0 -3.860519 5.373416 -0.766046 18 1 0 -5.200739 4.409884 -0.010948 19 6 0 1.686100 4.202150 -0.528215 20 1 0 0.820404 4.871325 -0.622469 21 1 0 2.047331 4.164707 0.504337 22 1 0 2.480283 4.457319 -1.236068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425135 0.000000 3 C 2.203440 2.108986 0.000000 4 C 1.386731 2.211755 1.423024 0.000000 5 H 2.188454 1.095242 2.882960 3.136568 0.000000 6 H 2.619165 2.287918 1.095321 2.214766 2.650621 7 H 2.241615 3.240367 2.233856 1.078234 4.192801 8 H 1.075461 2.233880 3.226996 2.234453 2.672042 9 C 3.530711 3.280492 1.485499 2.533773 4.076958 10 C 2.556834 1.482999 2.574212 2.923400 2.170724 11 O 4.399861 3.798904 2.429031 3.613087 4.454376 12 O 3.061699 2.445328 3.142093 3.213142 3.280860 13 O 4.104086 4.271835 2.339667 2.810315 5.167546 14 O 3.662978 2.307957 3.278880 4.027478 2.426139 15 C 5.489768 5.549336 3.698937 4.222254 6.441764 16 H 5.661453 5.700589 4.118066 4.482933 6.663598 17 H 6.009955 5.843880 4.001188 4.823630 6.623799 18 H 6.016357 6.274771 4.324344 4.664123 7.171626 19 C 4.919682 3.665118 4.259195 5.081750 3.879044 20 H 5.124577 3.994394 4.014613 4.985967 4.369256 21 H 5.159585 4.032187 4.807380 5.389556 4.352702 22 H 5.664038 4.306547 5.017574 5.929808 4.260252 6 7 8 9 10 6 H 0.000000 7 H 3.092905 0.000000 8 H 3.519779 2.815296 0.000000 9 C 2.160142 2.909955 4.578257 0.000000 10 C 3.029001 3.772190 3.409716 3.103018 0.000000 11 O 2.824018 4.069314 5.474267 1.209132 3.256621 12 O 3.878922 3.780066 3.846871 3.337729 1.208880 13 O 3.110056 2.653664 5.040066 1.377672 4.187211 14 O 3.372034 4.949318 4.487567 3.596795 1.380453 15 C 4.398896 3.961247 6.434803 2.413274 5.198420 16 H 4.964943 4.172570 6.589991 2.853681 5.124743 17 H 4.501688 4.756485 7.015116 2.578954 5.420718 18 H 4.979934 4.206878 6.876555 3.234792 6.091302 19 C 4.471623 5.867535 5.782642 4.093967 2.407984 20 H 4.289836 5.670412 6.094574 3.487763 2.772200 21 H 5.193547 6.081100 5.941153 4.648160 2.619499 22 H 5.027196 6.787955 6.476026 4.914209 3.250870 11 12 13 14 15 11 O 0.000000 12 O 3.486891 0.000000 13 O 2.264367 4.159961 0.000000 14 O 3.330519 2.269349 4.884592 0.000000 15 C 2.691234 4.988142 1.453669 5.749653 0.000000 16 H 3.002789 4.669916 2.069658 5.745178 1.094676 17 H 2.417509 5.339613 2.109217 5.712096 1.095989 18 H 3.684723 5.888533 2.006711 6.722487 1.094653 19 C 3.452038 2.695071 5.314769 1.454484 5.847576 20 H 2.631246 2.928833 4.646077 2.072444 4.988447 21 H 4.110311 2.475360 5.731386 2.104396 6.211076 22 H 4.184526 3.710792 6.199231 2.003276 6.717696 16 17 18 19 20 16 H 0.000000 17 H 1.804375 0.000000 18 H 1.815657 1.815146 0.000000 19 C 5.677067 5.673923 6.909361 0.000000 20 H 4.836733 4.709963 6.069683 1.098229 0.000000 21 H 5.857884 6.162592 7.270498 1.094556 1.809516 22 H 6.620047 6.423856 7.778256 1.094026 1.817444 21 22 21 H 0.000000 22 H 1.817162 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 -0.817773 2.490071 0.088636 2 6 0 -1.526094 1.353669 -0.399094 3 6 0 0.513192 0.948896 -0.753064 4 6 0 0.500379 2.061740 0.133735 5 1 0 -2.289522 1.476578 -1.174739 6 1 0 0.245151 1.034334 -1.811640 7 1 0 1.320570 2.387343 0.753296 8 1 0 -1.231437 3.468175 0.258370 9 6 0 1.331379 -0.256442 -0.462484 10 6 0 -1.641231 0.084690 0.359670 11 8 0 1.059560 -1.416394 -0.668946 12 8 0 -1.360996 -0.167689 1.508219 13 8 0 2.536728 0.125578 0.084485 14 8 0 -2.216543 -0.847073 -0.480857 15 6 0 3.454818 -0.936919 0.460472 16 1 0 3.173277 -1.283995 1.459766 17 1 0 3.418150 -1.758736 -0.263727 18 1 0 4.427133 -0.434061 0.458732 19 6 0 -2.230949 -2.221350 -0.004748 20 1 0 -1.209885 -2.616302 -0.091633 21 1 0 -2.585871 -2.264867 1.029752 22 1 0 -2.919883 -2.709962 -0.700105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928927 0.7574425 0.5531407 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5782262484 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001296 -0.000351 0.000487 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151322471100 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460806 0.000626331 -0.000302025 2 6 -0.000389451 -0.000579817 0.000237683 3 6 -0.000041829 -0.000093731 0.000044362 4 6 -0.000098566 0.000047682 0.000028480 5 1 0.000004049 0.000043515 -0.000013990 6 1 0.000074991 -0.000026836 0.000025622 7 1 -0.000021354 -0.000030898 0.000011302 8 1 0.000026859 0.000025843 -0.000013632 9 6 0.000061510 0.000156212 0.000155410 10 6 0.000039877 -0.000052550 -0.000057091 11 8 -0.000102819 -0.000030736 -0.000029955 12 8 -0.000008585 0.000033231 0.000068200 13 8 -0.000193249 -0.000174617 -0.000256798 14 8 -0.000071849 0.000004699 -0.000047996 15 6 0.000225160 0.000158833 0.000032807 16 1 -0.000041170 0.000107456 -0.000018509 17 1 0.000037807 -0.000063816 0.000052780 18 1 0.000017655 -0.000137931 0.000054247 19 6 0.000038472 -0.000013209 0.000021154 20 1 -0.000007089 0.000007343 -0.000010449 21 1 -0.000023988 0.000003030 0.000004211 22 1 0.000012761 -0.000010033 0.000014188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626331 RMS 0.000156753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000708887 RMS 0.000104266 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14756 0.00000 0.00097 0.00179 0.00640 Eigenvalues --- 0.01240 0.01443 0.01517 0.02272 0.02876 Eigenvalues --- 0.03592 0.04897 0.05204 0.06005 0.06017 Eigenvalues --- 0.06032 0.06051 0.07365 0.08846 0.09059 Eigenvalues --- 0.09636 0.09847 0.11353 0.11399 0.12720 Eigenvalues --- 0.13417 0.13797 0.14194 0.14305 0.14412 Eigenvalues --- 0.14894 0.14906 0.16231 0.17177 0.18045 Eigenvalues --- 0.18495 0.21533 0.21816 0.25145 0.25881 Eigenvalues --- 0.25892 0.26270 0.26295 0.26865 0.27089 Eigenvalues --- 0.27673 0.27697 0.28433 0.31354 0.36110 Eigenvalues --- 0.36528 0.39600 0.40875 0.50027 0.50871 Eigenvalues --- 0.52146 0.56238 0.83026 0.91241 0.91593 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37349 0.34032 0.33447 -0.31984 0.30762 A10 A11 A3 R6 D10 1 -0.30100 0.17689 0.17394 0.17312 -0.17047 RFO step: Lambda0=3.015024841D-07 Lambda=-1.04944505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06878545 RMS(Int)= 0.06719282 Iteration 2 RMS(Cart)= 0.07336754 RMS(Int)= 0.03030826 Iteration 3 RMS(Cart)= 0.05865382 RMS(Int)= 0.00424524 Iteration 4 RMS(Cart)= 0.00438345 RMS(Int)= 0.00007912 Iteration 5 RMS(Cart)= 0.00001518 RMS(Int)= 0.00007839 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69311 -0.00071 0.00000 -0.00876 -0.00876 2.68436 R2 2.62054 0.00002 0.00000 -0.00161 -0.00161 2.61893 R3 2.03233 -0.00002 0.00000 0.00072 0.00072 2.03305 R4 2.06971 0.00000 0.00000 0.00048 0.00048 2.07018 R5 2.80246 -0.00003 0.00000 0.00078 0.00078 2.80324 R6 2.68913 -0.00011 0.00000 0.00121 0.00121 2.69034 R7 2.06986 0.00000 0.00000 0.00006 0.00006 2.06992 R8 2.80719 0.00001 0.00000 -0.00005 -0.00005 2.80714 R9 2.03757 0.00003 0.00000 -0.00039 -0.00039 2.03718 R10 2.28493 -0.00007 0.00000 -0.00082 -0.00082 2.28411 R11 2.60342 -0.00010 0.00000 0.00198 0.00198 2.60540 R12 2.28445 0.00008 0.00000 0.00031 0.00031 2.28476 R13 2.60868 -0.00002 0.00000 0.00000 0.00000 2.60868 R14 2.74704 -0.00001 0.00000 0.00172 0.00172 2.74876 R15 2.74858 0.00000 0.00000 0.00070 0.00070 2.74927 R16 2.06864 0.00000 0.00000 -0.00035 -0.00035 2.06829 R17 2.07112 -0.00007 0.00000 -0.00582 -0.00582 2.06530 R18 2.06859 0.00001 0.00000 0.00156 0.00156 2.07015 R19 2.07535 0.00001 0.00000 0.00136 0.00136 2.07671 R20 2.06841 0.00000 0.00000 -0.00068 -0.00068 2.06773 R21 2.06741 0.00000 0.00000 -0.00022 -0.00022 2.06719 A1 1.81035 0.00021 0.00000 0.00415 0.00415 1.81450 A2 2.19945 -0.00014 0.00000 -0.00278 -0.00278 2.19667 A3 2.26712 -0.00008 0.00000 -0.00187 -0.00188 2.26524 A4 2.09362 0.00006 0.00000 0.00429 0.00429 2.09791 A5 2.14815 -0.00003 0.00000 -0.00055 -0.00055 2.14760 A6 1.98696 -0.00002 0.00000 -0.00243 -0.00243 1.98453 A7 2.14013 -0.00002 0.00000 -0.00112 -0.00112 2.13901 A8 2.11484 -0.00002 0.00000 -0.00204 -0.00204 2.11280 A9 1.96831 0.00004 0.00000 0.00291 0.00291 1.97122 A10 1.80271 -0.00012 0.00000 -0.00536 -0.00536 1.79735 A11 2.27637 0.00004 0.00000 0.00207 0.00207 2.27844 A12 2.19863 0.00008 0.00000 0.00383 0.00383 2.20245 A13 2.24104 0.00007 0.00000 0.00460 0.00460 2.24565 A14 1.91193 -0.00002 0.00000 -0.00005 -0.00005 1.91188 A15 2.12998 -0.00005 0.00000 -0.00456 -0.00456 2.12542 A16 2.27411 0.00002 0.00000 -0.00024 -0.00024 2.27388 A17 1.87380 -0.00001 0.00000 0.00027 0.00027 1.87407 A18 2.13434 -0.00001 0.00000 0.00006 0.00006 2.13440 A19 2.04046 -0.00034 0.00000 -0.01894 -0.01894 2.02152 A20 2.02926 -0.00005 0.00000 -0.00384 -0.00384 2.02541 A21 1.88117 0.00020 0.00000 0.04748 0.04761 1.92878 A22 1.93481 -0.00005 0.00000 -0.02572 -0.02577 1.90904 A23 1.79755 -0.00020 0.00000 -0.02638 -0.02645 1.77109 A24 1.93569 -0.00005 0.00000 -0.00570 -0.00556 1.93013 A25 1.95578 -0.00002 0.00000 -0.00296 -0.00280 1.95298 A26 1.95317 0.00012 0.00000 0.01297 0.01264 1.96582 A27 1.88041 0.00000 0.00000 0.00205 0.00205 1.88246 A28 1.92853 0.00000 0.00000 -0.00226 -0.00226 1.92627 A29 1.79279 0.00000 0.00000 -0.00222 -0.00222 1.79057 A30 1.94116 0.00000 0.00000 0.00042 0.00042 1.94158 A31 1.95474 0.00001 0.00000 0.00055 0.00055 1.95529 A32 1.95926 0.00000 0.00000 0.00123 0.00123 1.96049 D1 -2.36741 0.00002 0.00000 0.00574 0.00574 -2.36166 D2 1.14441 0.00002 0.00000 0.00188 0.00188 1.14629 D3 0.66366 0.00000 0.00000 0.00133 0.00134 0.66499 D4 -2.10771 0.00000 0.00000 -0.00253 -0.00253 -2.11024 D5 0.35367 -0.00002 0.00000 -0.00542 -0.00542 0.34825 D6 -2.67864 -0.00004 0.00000 -0.01096 -0.01096 -2.68960 D7 -2.67137 0.00001 0.00000 -0.00071 -0.00071 -2.67208 D8 0.57950 -0.00002 0.00000 -0.00626 -0.00626 0.57325 D9 0.19551 0.00001 0.00000 0.01578 0.01578 0.21129 D10 -2.99254 0.00000 0.00000 0.01821 0.01820 -2.97434 D11 -2.59625 -0.00001 0.00000 0.01086 0.01086 -2.58538 D12 0.49889 -0.00002 0.00000 0.01329 0.01329 0.51217 D13 1.04412 -0.00006 0.00000 0.00325 0.00325 1.04737 D14 -2.20024 -0.00003 0.00000 0.00836 0.00836 -2.19188 D15 -2.48892 -0.00003 0.00000 0.00309 0.00309 -2.48583 D16 0.54990 0.00000 0.00000 0.00820 0.00820 0.55810 D17 2.48984 0.00002 0.00000 -0.03370 -0.03370 2.45615 D18 -0.67489 0.00000 0.00000 -0.03419 -0.03419 -0.70908 D19 -1.00775 0.00003 0.00000 -0.03456 -0.03456 -1.04230 D20 2.11071 0.00001 0.00000 -0.03505 -0.03506 2.07565 D21 3.11762 -0.00007 0.00000 -0.01776 -0.01776 3.09985 D22 -0.04536 -0.00008 0.00000 -0.01808 -0.01808 -0.06345 D23 2.97968 0.00002 0.00000 -0.02221 -0.02221 2.95746 D24 -0.20383 0.00001 0.00000 -0.02003 -0.02003 -0.22387 D25 -1.46610 0.00002 0.00000 0.54924 0.54922 -0.91689 D26 0.65533 0.00006 0.00000 0.55710 0.55671 1.21204 D27 2.74705 0.00006 0.00000 0.54479 0.54521 -2.99092 D28 -1.29643 -0.00003 0.00000 0.05977 0.05977 -1.23665 D29 0.82743 -0.00004 0.00000 0.06023 0.06022 0.88765 D30 2.92057 -0.00004 0.00000 0.05934 0.05935 2.97992 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.844298 0.001800 NO RMS Displacement 0.187343 0.001200 NO Predicted change in Energy=-1.010583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028249 0.090878 -0.348711 2 6 0 -0.018262 0.961835 -0.837773 3 6 0 -1.841511 1.943368 -1.209363 4 6 0 -2.165740 0.881959 -0.317675 5 1 0 0.679615 0.618209 -1.609133 6 1 0 -1.601422 1.774143 -2.264598 7 1 0 -3.052914 0.810098 0.290520 8 1 0 -0.918572 -0.964544 -0.171243 9 6 0 -2.271503 3.337474 -0.929706 10 6 0 0.459810 2.148490 -0.086901 11 8 0 -1.660737 4.365678 -1.104962 12 8 0 0.271053 2.474875 1.061849 13 8 0 -3.558146 3.332677 -0.434328 14 8 0 1.268950 2.875621 -0.936739 15 6 0 -4.098359 4.630695 -0.061338 16 1 0 -3.415749 5.148930 0.619389 17 1 0 -4.267632 5.225577 -0.962403 18 1 0 -5.031398 4.343762 0.435835 19 6 0 1.651295 4.201550 -0.475956 20 1 0 0.759525 4.842484 -0.516351 21 1 0 2.056691 4.149769 0.539051 22 1 0 2.405279 4.500835 -1.209832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420500 0.000000 3 C 2.198599 2.103741 0.000000 4 C 1.385879 2.211006 1.423664 0.000000 5 H 2.187130 1.095494 2.876098 3.135837 0.000000 6 H 2.613911 2.280805 1.095354 2.214713 2.639877 7 H 2.241687 3.241170 2.236391 1.078027 4.192526 8 H 1.075844 2.228398 3.222649 2.233036 2.669613 9 C 3.524717 3.275547 1.485474 2.532848 4.070028 10 C 2.552770 1.483413 2.568672 2.924188 2.169624 11 O 4.387012 3.788833 2.431288 3.607096 4.446904 12 O 3.059625 2.445722 3.147035 3.221557 3.278456 13 O 4.113024 4.279537 2.340447 2.821066 5.167893 14 O 3.657553 2.308524 3.258586 4.019331 2.428032 15 C 5.487997 5.541713 3.692296 4.225369 6.428433 16 H 5.676378 5.585517 4.012254 4.543968 6.501211 17 H 6.102078 6.020978 4.089003 4.868330 6.791270 18 H 5.893025 6.179890 4.317863 4.556736 7.118800 19 C 4.908541 3.662525 4.223383 5.061077 3.881828 20 H 5.079567 3.970857 3.956075 4.927718 4.364065 21 H 5.174898 4.045244 4.808444 5.407540 4.356943 22 H 5.654942 4.305404 4.957405 5.898002 4.267569 6 7 8 9 10 6 H 0.000000 7 H 3.092707 0.000000 8 H 3.514090 2.813893 0.000000 9 C 2.162163 2.913278 4.573079 0.000000 10 C 3.021784 3.777959 3.405589 3.095816 0.000000 11 O 2.839776 4.065424 5.462042 1.208699 3.232505 12 O 3.881036 3.796734 3.842568 3.342898 1.209042 13 O 3.099626 2.672839 5.050017 1.378721 4.203210 14 O 3.348955 4.944801 4.485321 3.570457 1.380453 15 C 4.387362 3.976648 6.436601 2.400810 5.190270 16 H 4.795659 4.366379 6.650982 2.643930 4.951913 17 H 4.551569 4.747822 7.082354 2.747823 5.708211 18 H 5.065571 4.052443 6.742551 3.239496 5.936821 19 C 4.435281 5.849702 5.778027 4.042384 2.405422 20 H 4.247959 5.607662 6.054477 3.409259 2.744423 21 H 5.185155 6.109274 5.959271 4.642234 2.635708 22 H 4.959943 6.757549 6.480511 4.827439 3.252591 11 12 13 14 15 11 O 0.000000 12 O 3.464393 0.000000 13 O 2.262079 4.199659 0.000000 14 O 3.291144 2.269526 4.874645 0.000000 15 C 2.664843 5.000088 1.454581 5.714422 0.000000 16 H 2.582042 4.575899 2.104607 5.434691 1.094493 17 H 2.748755 5.680107 2.089331 6.014706 1.092911 18 H 3.706197 5.656909 1.987448 6.613152 1.095478 19 C 3.375225 2.692828 5.281567 1.454853 5.780537 20 H 2.536035 2.887022 4.574771 2.074799 4.883742 21 H 4.070462 2.503416 5.756865 2.102842 6.202935 22 H 4.069612 3.717522 6.126045 2.001786 6.605544 16 17 18 19 20 16 H 0.000000 17 H 1.798234 0.000000 18 H 1.814472 1.820990 0.000000 19 C 5.269938 6.026521 6.746108 0.000000 20 H 4.337825 5.061425 5.889836 1.098946 0.000000 21 H 5.563486 6.588534 7.091494 1.094197 1.810074 22 H 6.135995 6.716711 7.618205 1.093909 1.818281 21 22 21 H 0.000000 22 H 1.817513 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 -0.845777 2.481969 0.087880 2 6 0 -1.540512 1.343551 -0.401169 3 6 0 0.497978 0.954828 -0.746388 4 6 0 0.476825 2.070926 0.137183 5 1 0 -2.300517 1.455253 -1.182208 6 1 0 0.230297 1.036261 -1.805404 7 1 0 1.293959 2.411278 0.752483 8 1 0 -1.270539 3.456437 0.253495 9 6 0 1.324925 -0.242713 -0.448583 10 6 0 -1.647325 0.073356 0.357586 11 8 0 1.054574 -1.408444 -0.618682 12 8 0 -1.382296 -0.172729 1.511269 13 8 0 2.544443 0.153343 0.058158 14 8 0 -2.189740 -0.869943 -0.491897 15 6 0 3.446432 -0.918685 0.449281 16 1 0 2.943939 -1.613758 1.129198 17 1 0 3.797581 -1.441246 -0.444072 18 1 0 4.243752 -0.360238 0.951764 19 6 0 -2.159940 -2.246130 -0.020919 20 1 0 -1.116045 -2.588616 -0.046773 21 1 0 -2.573828 -2.311763 0.989852 22 1 0 -2.780079 -2.764050 -0.758362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927498 0.7651678 0.5557571 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 428.1584200850 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002102 0.002530 -0.005852 Ang= -0.77 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) = -0.151182688504 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961049 -0.003564020 0.001143921 2 6 0.002301301 0.002899986 -0.001018640 3 6 0.000242629 0.000420604 -0.000316675 4 6 -0.000330744 0.000107272 -0.000022529 5 1 0.000015028 -0.000188026 0.000028701 6 1 -0.000315941 0.000162553 -0.000143477 7 1 0.000115261 0.000149777 0.000005731 8 1 -0.000115591 -0.000166465 0.000198602 9 6 -0.000562090 -0.001547129 -0.001078561 10 6 0.000249118 0.000068728 0.000442752 11 8 0.000681505 0.000377713 0.000261262 12 8 -0.000036748 -0.000123019 -0.000356445 13 8 0.002256947 0.001784269 0.000517390 14 8 -0.000193007 0.000198690 0.000093050 15 6 -0.002211484 -0.001434250 0.000678445 16 1 0.000645098 -0.000522174 0.000092790 17 1 -0.000278813 -0.000108774 -0.000444539 18 1 -0.000824293 0.001411011 0.000042111 19 6 0.000123983 -0.000050617 -0.000039512 20 1 0.000153778 0.000031691 -0.000128063 21 1 -0.000013202 -0.000016196 0.000012832 22 1 0.000058316 0.000108377 0.000030853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564020 RMS 0.000938117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004008236 RMS 0.000751263 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14762 0.00027 0.00047 0.00172 0.00641 Eigenvalues --- 0.01242 0.01442 0.01533 0.02271 0.02879 Eigenvalues --- 0.03594 0.04901 0.05205 0.06007 0.06017 Eigenvalues --- 0.06028 0.06052 0.07367 0.08852 0.09056 Eigenvalues --- 0.09638 0.09848 0.11338 0.11397 0.12720 Eigenvalues --- 0.13413 0.13798 0.14194 0.14299 0.14413 Eigenvalues --- 0.14894 0.14906 0.16253 0.17180 0.18049 Eigenvalues --- 0.18584 0.21536 0.21837 0.25157 0.25878 Eigenvalues --- 0.25892 0.26268 0.26295 0.26866 0.27090 Eigenvalues --- 0.27672 0.27697 0.28442 0.31382 0.36113 Eigenvalues --- 0.36526 0.39605 0.40884 0.50057 0.50887 Eigenvalues --- 0.52219 0.56328 0.83089 0.91244 0.91593 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37373 0.34079 0.33423 -0.31967 0.30760 A10 A11 A3 R6 D10 1 -0.30109 0.17709 0.17376 0.17321 -0.16936 RFO step: Lambda0=4.826515064D-07 Lambda=-3.02725670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06757841 RMS(Int)= 0.00381754 Iteration 2 RMS(Cart)= 0.00419222 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00001748 RMS(Int)= 0.00001845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68436 0.00401 0.00000 0.00722 0.00722 2.69158 R2 2.61893 0.00093 0.00000 0.00133 0.00133 2.62027 R3 2.03305 0.00018 0.00000 -0.00054 -0.00054 2.03251 R4 2.07018 0.00005 0.00000 -0.00031 -0.00031 2.06988 R5 2.80324 0.00031 0.00000 -0.00072 -0.00072 2.80252 R6 2.69034 0.00057 0.00000 -0.00084 -0.00084 2.68950 R7 2.06992 0.00004 0.00000 -0.00005 -0.00005 2.06986 R8 2.80714 0.00006 0.00000 -0.00007 -0.00007 2.80707 R9 2.03718 -0.00010 0.00000 0.00026 0.00026 2.03744 R10 2.28411 0.00063 0.00000 0.00054 0.00054 2.28465 R11 2.60540 0.00070 0.00000 -0.00118 -0.00118 2.60422 R12 2.28476 -0.00037 0.00000 -0.00022 -0.00022 2.28454 R13 2.60868 0.00024 0.00000 0.00001 0.00001 2.60869 R14 2.74876 0.00050 0.00000 -0.00176 -0.00176 2.74700 R15 2.74927 0.00011 0.00000 -0.00068 -0.00068 2.74860 R16 2.06829 0.00021 0.00000 0.00106 0.00106 2.06935 R17 2.06530 0.00035 0.00000 0.00324 0.00324 2.06854 R18 2.07015 0.00035 0.00000 -0.00089 -0.00089 2.06927 R19 2.07671 -0.00010 0.00000 -0.00132 -0.00132 2.07538 R20 2.06773 0.00001 0.00000 0.00077 0.00077 2.06850 R21 2.06719 0.00005 0.00000 0.00018 0.00018 2.06736 A1 1.81450 0.00024 0.00000 -0.00316 -0.00316 1.81134 A2 2.19667 0.00009 0.00000 0.00216 0.00216 2.19883 A3 2.26524 -0.00030 0.00000 0.00136 0.00136 2.26661 A4 2.09791 -0.00044 0.00000 -0.00370 -0.00370 2.09421 A5 2.14760 0.00049 0.00000 0.00057 0.00057 2.14817 A6 1.98453 -0.00011 0.00000 0.00173 0.00172 1.98625 A7 2.13901 0.00024 0.00000 0.00079 0.00079 2.13980 A8 2.11280 -0.00021 0.00000 0.00157 0.00157 2.11437 A9 1.97122 -0.00012 0.00000 -0.00234 -0.00234 1.96887 A10 1.79735 0.00136 0.00000 0.00417 0.00417 1.80152 A11 2.27844 -0.00061 0.00000 -0.00163 -0.00163 2.27681 A12 2.20245 -0.00074 0.00000 -0.00296 -0.00296 2.19949 A13 2.24565 -0.00033 0.00000 -0.00325 -0.00325 2.24240 A14 1.91188 0.00009 0.00000 0.00113 0.00112 1.91301 A15 2.12542 0.00024 0.00000 0.00220 0.00220 2.12761 A16 2.27388 -0.00009 0.00000 0.00040 0.00040 2.27428 A17 1.87407 0.00001 0.00000 -0.00049 -0.00049 1.87358 A18 2.13440 0.00007 0.00000 -0.00003 -0.00003 2.13437 A19 2.02152 0.00325 0.00000 0.01322 0.01322 2.03473 A20 2.02541 0.00065 0.00000 0.00410 0.00410 2.02951 A21 1.92878 -0.00151 0.00000 -0.02215 -0.02212 1.90666 A22 1.90904 -0.00060 0.00000 0.00693 0.00691 1.91595 A23 1.77109 0.00274 0.00000 0.01858 0.01858 1.78968 A24 1.93013 0.00040 0.00000 0.00377 0.00378 1.93391 A25 1.95298 -0.00012 0.00000 0.00230 0.00237 1.95535 A26 1.96582 -0.00085 0.00000 -0.00914 -0.00920 1.95662 A27 1.88246 0.00009 0.00000 -0.00275 -0.00275 1.87971 A28 1.92627 -0.00005 0.00000 0.00266 0.00266 1.92893 A29 1.79057 0.00015 0.00000 0.00268 0.00268 1.79325 A30 1.94158 0.00003 0.00000 -0.00054 -0.00054 1.94105 A31 1.95529 -0.00015 0.00000 -0.00044 -0.00044 1.95485 A32 1.96049 -0.00006 0.00000 -0.00136 -0.00136 1.95913 D1 -2.36166 -0.00019 0.00000 -0.00462 -0.00462 -2.36628 D2 1.14629 0.00005 0.00000 -0.00030 -0.00030 1.14599 D3 0.66499 0.00006 0.00000 -0.00149 -0.00149 0.66351 D4 -2.11024 0.00029 0.00000 0.00283 0.00283 -2.10741 D5 0.34825 0.00039 0.00000 0.00444 0.00444 0.35269 D6 -2.68960 0.00032 0.00000 0.00886 0.00886 -2.68074 D7 -2.67208 0.00009 0.00000 0.00108 0.00108 -2.67100 D8 0.57325 0.00002 0.00000 0.00550 0.00550 0.57875 D9 0.21129 -0.00017 0.00000 -0.01696 -0.01696 0.19433 D10 -2.97434 -0.00040 0.00000 -0.02005 -0.02005 -2.99439 D11 -2.58538 0.00012 0.00000 -0.01186 -0.01186 -2.59724 D12 0.51217 -0.00011 0.00000 -0.01496 -0.01495 0.49722 D13 1.04737 0.00019 0.00000 -0.00298 -0.00298 1.04439 D14 -2.19188 0.00026 0.00000 -0.00707 -0.00707 -2.19895 D15 -2.48583 -0.00013 0.00000 -0.00344 -0.00344 -2.48926 D16 0.55810 -0.00006 0.00000 -0.00752 -0.00752 0.55059 D17 2.45615 0.00000 0.00000 0.02709 0.02709 2.48324 D18 -0.70908 0.00027 0.00000 0.03098 0.03097 -0.67811 D19 -1.04230 -0.00022 0.00000 0.02724 0.02724 -1.01506 D20 2.07565 0.00006 0.00000 0.03112 0.03112 2.10677 D21 3.09985 0.00043 0.00000 0.02138 0.02137 3.12123 D22 -0.06345 0.00068 0.00000 0.02486 0.02486 -0.03858 D23 2.95746 0.00028 0.00000 0.02437 0.02437 2.98184 D24 -0.22387 0.00007 0.00000 0.02160 0.02160 -0.20227 D25 -0.91689 0.00044 0.00000 -0.19171 -0.19177 -1.10866 D26 1.21204 -0.00043 0.00000 -0.19679 -0.19684 1.01520 D27 -2.99092 -0.00024 0.00000 -0.19468 -0.19457 3.09770 D28 -1.23665 -0.00017 0.00000 -0.07037 -0.07037 -1.30702 D29 0.88765 -0.00010 0.00000 -0.07116 -0.07116 0.81649 D30 2.97992 -0.00011 0.00000 -0.07000 -0.07000 2.90992 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.241921 0.001800 NO RMS Displacement 0.067971 0.001200 NO Predicted change in Energy=-1.717826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023388 0.096355 -0.342835 2 6 0 -0.018847 0.973599 -0.842865 3 6 0 -1.854716 1.943377 -1.207794 4 6 0 -2.163033 0.885377 -0.307163 5 1 0 0.676046 0.626577 -1.615168 6 1 0 -1.622638 1.770368 -2.264177 7 1 0 -3.042454 0.816430 0.312761 8 1 0 -0.908336 -0.957311 -0.160153 9 6 0 -2.292041 3.336518 -0.934983 10 6 0 0.458599 2.164818 -0.099611 11 8 0 -1.696946 4.367136 -1.147898 12 8 0 0.264169 2.502253 1.044871 13 8 0 -3.558580 3.325675 -0.391930 14 8 0 1.278642 2.879123 -0.949883 15 6 0 -4.126654 4.616720 -0.040369 16 1 0 -3.519979 5.075513 0.747408 17 1 0 -4.163620 5.258681 -0.926215 18 1 0 -5.126631 4.347532 0.315480 19 6 0 1.692667 4.195534 -0.490316 20 1 0 0.833151 4.871181 -0.594604 21 1 0 2.036178 4.148969 0.547946 22 1 0 2.500434 4.449935 -1.182871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424321 0.000000 3 C 2.202442 2.108093 0.000000 4 C 1.386585 2.211853 1.423222 0.000000 5 H 2.188159 1.095332 2.881783 3.136594 0.000000 6 H 2.617818 2.286288 1.095325 2.214755 2.648286 7 H 2.241639 3.240737 2.234462 1.078166 4.192875 8 H 1.075557 2.232868 3.226016 2.234138 2.671336 9 C 3.529699 3.280135 1.485436 2.533554 4.076270 10 C 2.556165 1.483031 2.574592 2.924551 2.170341 11 O 4.397883 3.798046 2.429626 3.612024 4.454348 12 O 3.061352 2.445491 3.142692 3.214591 3.280794 13 O 4.105863 4.273794 2.340840 2.812435 5.168510 14 O 3.662191 2.307802 3.280254 4.029050 2.424807 15 C 5.491398 5.548911 3.697479 4.224916 6.439500 16 H 5.675704 5.622508 4.050456 4.528870 6.556022 17 H 6.070503 5.962217 4.049885 4.848852 6.734495 18 H 5.944955 6.230140 4.336560 4.599687 7.158489 19 C 4.919550 3.665302 4.262735 5.084989 3.877662 20 H 5.129239 3.997334 4.021525 4.994635 4.368398 21 H 5.155397 4.029945 4.804822 5.386615 4.351582 22 H 5.663624 4.306657 5.025016 5.934717 4.258326 6 7 8 9 10 6 H 0.000000 7 H 3.092974 0.000000 8 H 3.518150 2.815007 0.000000 9 C 2.160482 2.910469 4.577332 0.000000 10 C 3.028610 3.774331 3.408792 3.104311 0.000000 11 O 2.827508 4.068345 5.472411 1.208985 3.255070 12 O 3.878852 3.783086 3.846483 3.339167 1.208927 13 O 3.110009 2.656932 5.041972 1.378095 4.191749 14 O 3.372555 4.951853 4.486064 3.599891 1.380458 15 C 4.395127 3.967669 6.437526 2.409369 5.199988 16 H 4.857317 4.307753 6.636212 2.713370 5.001867 17 H 4.518303 4.746122 7.058490 2.682834 5.623182 18 H 5.057111 4.100303 6.794233 3.258942 6.010934 19 C 4.474288 5.872364 5.781526 4.100432 2.408191 20 H 4.293415 5.681957 6.098594 3.498268 2.776636 21 H 5.191600 6.078950 5.936806 4.646788 2.616284 22 H 5.034781 6.794328 6.473328 4.926354 3.250278 11 12 13 14 15 11 O 0.000000 12 O 3.483102 0.000000 13 O 2.263142 4.166034 0.000000 14 O 3.332794 2.269412 4.889728 0.000000 15 C 2.681864 4.992800 1.453651 5.750103 0.000000 16 H 2.723497 4.585841 2.088424 5.543617 1.095052 17 H 2.632200 5.575697 2.094767 5.939788 1.094625 18 H 3.728887 5.744371 2.000851 6.692152 1.095009 19 C 3.457071 2.695294 5.323714 1.454496 5.851867 20 H 2.638482 2.936570 4.660147 2.071952 4.997159 21 H 4.106056 2.469539 5.732583 2.104724 6.208495 22 H 4.198342 3.709068 6.212987 2.003624 6.726918 16 17 18 19 20 16 H 0.000000 17 H 1.802453 0.000000 18 H 1.815998 1.816422 0.000000 19 C 5.429365 5.967947 6.868423 0.000000 20 H 4.559879 5.022733 6.051567 1.098245 0.000000 21 H 5.636413 6.468548 7.169331 1.094603 1.809498 22 H 6.353165 6.717854 7.773523 1.094002 1.817509 21 22 21 H 0.000000 22 H 1.817098 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 -0.817040 2.489397 0.088607 2 6 0 -1.524112 1.353882 -0.400620 3 6 0 0.514929 0.949326 -0.750911 4 6 0 0.501334 2.062458 0.135833 5 1 0 -2.285842 1.476443 -1.178115 6 1 0 0.247852 1.034975 -1.809717 7 1 0 1.320735 2.389445 0.755594 8 1 0 -1.231438 3.467505 0.257135 9 6 0 1.333541 -0.255365 -0.459168 10 6 0 -1.641881 0.085016 0.357992 11 8 0 1.061376 -1.416263 -0.658887 12 8 0 -1.363934 -0.167822 1.507045 13 8 0 2.540755 0.126493 0.084858 14 8 0 -2.217529 -0.845723 -0.483446 15 6 0 3.454812 -0.941804 0.454105 16 1 0 3.002206 -1.545978 1.247363 17 1 0 3.679216 -1.556942 -0.423079 18 1 0 4.333257 -0.391656 0.807257 19 6 0 -2.237182 -2.219750 -0.006769 20 1 0 -1.219054 -2.620537 -0.101258 21 1 0 -2.584448 -2.261107 1.030464 22 1 0 -2.934227 -2.704597 -0.696619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941348 0.7567269 0.5525182 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5489014005 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000260 -0.001407 0.005927 Ang= 0.70 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) = -0.151332468857 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030111 -0.000149143 -0.000038365 2 6 0.000034490 0.000053690 0.000017962 3 6 -0.000102896 -0.000065629 0.000024974 4 6 -0.000045774 0.000114556 -0.000058437 5 1 -0.000010771 0.000002782 -0.000013181 6 1 0.000003734 0.000015499 -0.000002957 7 1 0.000003549 0.000011771 0.000010748 8 1 0.000008214 0.000002123 0.000037307 9 6 0.000024154 0.000316925 -0.000016028 10 6 0.000067518 -0.000000444 0.000043587 11 8 -0.000030451 -0.000100190 0.000001980 12 8 -0.000004618 0.000012541 -0.000021141 13 8 -0.000147251 -0.000315028 0.000126880 14 8 -0.000051161 0.000026777 -0.000026340 15 6 0.000214250 0.000217309 -0.000145590 16 1 -0.000084905 0.000011143 -0.000015702 17 1 0.000012426 -0.000021291 0.000087605 18 1 0.000090525 -0.000106198 -0.000038022 19 6 -0.000007836 -0.000003263 0.000010418 20 1 0.000004282 -0.000009843 0.000002852 21 1 -0.000015251 0.000005860 0.000004636 22 1 0.000007661 -0.000019946 0.000006815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316925 RMS 0.000085106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000400182 RMS 0.000065274 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14749 -0.00004 0.00128 0.00150 0.00639 Eigenvalues --- 0.01236 0.01442 0.01536 0.02264 0.02881 Eigenvalues --- 0.03604 0.04901 0.05205 0.06011 0.06018 Eigenvalues --- 0.06031 0.06052 0.07368 0.08851 0.09060 Eigenvalues --- 0.09639 0.09852 0.11348 0.11398 0.12722 Eigenvalues --- 0.13416 0.13798 0.14194 0.14322 0.14417 Eigenvalues --- 0.14905 0.14979 0.16261 0.17181 0.18054 Eigenvalues --- 0.18632 0.21540 0.21869 0.25165 0.25884 Eigenvalues --- 0.25895 0.26273 0.26296 0.26867 0.27090 Eigenvalues --- 0.27673 0.27697 0.28447 0.31406 0.36114 Eigenvalues --- 0.36530 0.39613 0.40887 0.50080 0.50903 Eigenvalues --- 0.52271 0.56376 0.83130 0.91248 0.91594 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37336 0.34064 0.33435 -0.31961 0.30840 A10 A11 A3 R6 D10 1 -0.30110 0.17691 0.17363 0.17310 -0.16894 RFO step: Lambda0=1.752142767D-08 Lambda=-6.47455119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13302939 RMS(Int)= 0.12291917 Iteration 2 RMS(Cart)= 0.08492283 RMS(Int)= 0.08317854 Iteration 3 RMS(Cart)= 0.07549463 RMS(Int)= 0.04501144 Iteration 4 RMS(Cart)= 0.07484691 RMS(Int)= 0.00946266 Iteration 5 RMS(Cart)= 0.01454150 RMS(Int)= 0.00025441 Iteration 6 RMS(Cart)= 0.00030272 RMS(Int)= 0.00009968 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69158 0.00005 0.00000 -0.01117 -0.01117 2.68041 R2 2.62027 0.00010 0.00000 -0.00028 -0.00028 2.61999 R3 2.03251 0.00001 0.00000 0.00023 0.00023 2.03274 R4 2.06988 0.00000 0.00000 -0.00048 -0.00048 2.06939 R5 2.80252 0.00002 0.00000 -0.00003 -0.00003 2.80249 R6 2.68950 -0.00005 0.00000 0.00026 0.00026 2.68976 R7 2.06986 0.00000 0.00000 -0.00107 -0.00107 2.06880 R8 2.80707 -0.00002 0.00000 0.00181 0.00181 2.80888 R9 2.03744 0.00000 0.00000 -0.00074 -0.00074 2.03669 R10 2.28465 -0.00010 0.00000 -0.00082 -0.00082 2.28383 R11 2.60422 -0.00007 0.00000 -0.00051 -0.00051 2.60372 R12 2.28454 -0.00002 0.00000 0.00004 0.00004 2.28458 R13 2.60869 -0.00004 0.00000 -0.00076 -0.00076 2.60792 R14 2.74700 -0.00003 0.00000 0.00364 0.00364 2.75064 R15 2.74860 -0.00002 0.00000 0.00126 0.00126 2.74986 R16 2.06935 -0.00005 0.00000 -0.00410 -0.00410 2.06524 R17 2.06854 -0.00008 0.00000 0.00255 0.00255 2.07110 R18 2.06927 -0.00007 0.00000 -0.00151 -0.00151 2.06776 R19 2.07538 -0.00001 0.00000 0.00274 0.00274 2.07812 R20 2.06850 0.00000 0.00000 -0.00076 -0.00076 2.06774 R21 2.06736 0.00000 0.00000 -0.00071 -0.00071 2.06666 A1 1.81134 -0.00011 0.00000 0.00295 0.00295 1.81429 A2 2.19883 0.00006 0.00000 -0.00371 -0.00371 2.19512 A3 2.26661 0.00006 0.00000 0.00097 0.00097 2.26758 A4 2.09421 0.00002 0.00000 0.00368 0.00367 2.09788 A5 2.14817 -0.00004 0.00000 -0.00228 -0.00228 2.14589 A6 1.98625 0.00003 0.00000 0.00023 0.00023 1.98648 A7 2.13980 0.00000 0.00000 0.00240 0.00240 2.14220 A8 2.11437 0.00003 0.00000 -0.00469 -0.00469 2.10968 A9 1.96887 -0.00002 0.00000 0.00121 0.00121 1.97008 A10 1.80152 -0.00002 0.00000 -0.00456 -0.00456 1.79696 A11 2.27681 0.00001 0.00000 0.00300 0.00300 2.27980 A12 2.19949 0.00001 0.00000 0.00218 0.00217 2.20167 A13 2.24240 0.00001 0.00000 0.00488 0.00484 2.24724 A14 1.91301 -0.00008 0.00000 -0.01114 -0.01117 1.90184 A15 2.12761 0.00007 0.00000 0.00601 0.00598 2.13359 A16 2.27428 0.00000 0.00000 -0.00410 -0.00411 2.27017 A17 1.87358 0.00002 0.00000 0.00227 0.00226 1.87584 A18 2.13437 -0.00002 0.00000 0.00211 0.00211 2.13648 A19 2.03473 -0.00040 0.00000 -0.00220 -0.00220 2.03254 A20 2.02951 -0.00007 0.00000 -0.00563 -0.00563 2.02388 A21 1.90666 0.00012 0.00000 -0.04766 -0.04761 1.85905 A22 1.91595 0.00007 0.00000 0.04381 0.04379 1.95974 A23 1.78968 -0.00024 0.00000 0.00411 0.00382 1.79349 A24 1.93391 -0.00002 0.00000 0.00195 0.00222 1.93613 A25 1.95535 0.00001 0.00000 -0.00248 -0.00273 1.95262 A26 1.95662 0.00005 0.00000 0.00010 -0.00026 1.95636 A27 1.87971 0.00000 0.00000 -0.00220 -0.00221 1.87750 A28 1.92893 0.00000 0.00000 -0.00135 -0.00135 1.92758 A29 1.79325 -0.00002 0.00000 -0.00141 -0.00141 1.79184 A30 1.94105 -0.00001 0.00000 0.00078 0.00078 1.94183 A31 1.95485 0.00002 0.00000 0.00240 0.00240 1.95725 A32 1.95913 0.00001 0.00000 0.00137 0.00137 1.96050 D1 -2.36628 -0.00001 0.00000 0.00313 0.00313 -2.36315 D2 1.14599 -0.00002 0.00000 -0.00230 -0.00230 1.14369 D3 0.66351 0.00004 0.00000 0.00515 0.00515 0.66865 D4 -2.10741 0.00002 0.00000 -0.00028 -0.00028 -2.10770 D5 0.35269 0.00004 0.00000 -0.00253 -0.00252 0.35016 D6 -2.68074 0.00006 0.00000 -0.00879 -0.00879 -2.68954 D7 -2.67100 -0.00001 0.00000 -0.00424 -0.00425 -2.67525 D8 0.57875 0.00001 0.00000 -0.01051 -0.01051 0.56824 D9 0.19433 0.00000 0.00000 0.05132 0.05133 0.24565 D10 -2.99439 0.00004 0.00000 0.05835 0.05835 -2.93605 D11 -2.59724 -0.00002 0.00000 0.04549 0.04549 -2.55175 D12 0.49722 0.00002 0.00000 0.05252 0.05251 0.54973 D13 1.04439 0.00003 0.00000 0.00629 0.00629 1.05068 D14 -2.19895 0.00001 0.00000 0.01228 0.01228 -2.18667 D15 -2.48926 0.00005 0.00000 0.00314 0.00314 -2.48613 D16 0.55059 0.00003 0.00000 0.00913 0.00913 0.55971 D17 2.48324 0.00001 0.00000 -0.11721 -0.11721 2.36603 D18 -0.67811 0.00000 0.00000 -0.13189 -0.13190 -0.81000 D19 -1.01506 0.00003 0.00000 -0.11967 -0.11967 -1.13473 D20 2.10677 0.00002 0.00000 -0.13435 -0.13435 1.97242 D21 3.12123 0.00003 0.00000 -0.01773 -0.01773 3.10350 D22 -0.03858 0.00002 0.00000 -0.03127 -0.03127 -0.06985 D23 2.98184 -0.00002 0.00000 -0.04754 -0.04755 2.93429 D24 -0.20227 0.00002 0.00000 -0.04140 -0.04139 -0.24366 D25 -1.10866 -0.00008 0.00000 -0.81776 -0.81732 -1.92598 D26 1.01520 0.00001 0.00000 -0.81806 -0.81858 0.19662 D27 3.09770 -0.00002 0.00000 -0.79571 -0.79564 2.30206 D28 -1.30702 -0.00001 0.00000 0.05281 0.05281 -1.25421 D29 0.81649 -0.00002 0.00000 0.05155 0.05155 0.86804 D30 2.90992 -0.00002 0.00000 0.05172 0.05172 2.96164 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 1.683961 0.001800 NO RMS Displacement 0.348632 0.001200 NO Predicted change in Energy=-9.838984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999171 0.088131 -0.293011 2 6 0 -0.009527 0.945754 -0.837967 3 6 0 -1.841787 1.933901 -1.139367 4 6 0 -2.129849 0.887069 -0.218980 5 1 0 0.650555 0.588422 -1.635335 6 1 0 -1.655413 1.752637 -2.202808 7 1 0 -2.988659 0.829282 0.429633 8 1 0 -0.884266 -0.964660 -0.104566 9 6 0 -2.252203 3.333937 -0.855065 10 6 0 0.505506 2.139197 -0.123987 11 8 0 -1.614974 4.351719 -0.991631 12 8 0 0.392602 2.461139 1.035823 13 8 0 -3.560426 3.338089 -0.422697 14 8 0 1.238631 2.879354 -1.029108 15 6 0 -4.115915 4.630675 -0.049384 16 1 0 -4.246791 4.610973 1.035453 17 1 0 -3.470097 5.463280 -0.350801 18 1 0 -5.075194 4.642555 -0.575634 19 6 0 1.607116 4.221479 -0.604355 20 1 0 0.694826 4.835427 -0.615397 21 1 0 2.056653 4.196784 0.392933 22 1 0 2.320409 4.529219 -1.374116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418412 0.000000 3 C 2.198451 2.103439 0.000000 4 C 1.386440 2.209605 1.423358 0.000000 5 H 2.184885 1.095075 2.875425 3.134629 0.000000 6 H 2.616975 2.285343 1.094760 2.215823 2.644790 7 H 2.242673 3.239692 2.235455 1.077772 4.191179 8 H 1.075679 2.225473 3.223247 2.234607 2.666645 9 C 3.524379 3.276172 1.486395 2.531153 4.070955 10 C 2.549411 1.483014 2.565722 2.919237 2.170280 11 O 4.364112 3.768511 2.432923 3.586905 4.439525 12 O 3.055160 2.443192 3.162582 3.227226 3.272414 13 O 4.139936 4.301698 2.332183 2.845268 5.173347 14 O 3.652468 2.309381 3.224130 3.996519 2.441662 15 C 5.514359 5.573412 3.692196 4.241203 6.447812 16 H 5.724330 5.907448 4.204830 4.463464 6.877356 17 H 5.916168 5.711472 3.966074 4.770257 6.511070 18 H 6.118547 6.276635 4.255528 4.786015 7.095292 19 C 4.896349 3.660393 4.173030 5.023118 3.895771 20 H 5.050780 3.959193 3.889448 4.870880 4.367984 21 H 5.166199 4.043934 4.760926 5.371727 4.371642 22 H 5.649042 4.307816 4.910669 5.865527 4.287952 6 7 8 9 10 6 H 0.000000 7 H 3.091905 0.000000 8 H 3.518664 2.816393 0.000000 9 C 2.161730 2.909658 4.573012 0.000000 10 C 3.023326 3.772474 3.400849 3.093031 0.000000 11 O 2.867719 4.039129 5.439183 1.208550 3.185044 12 O 3.896803 3.803071 3.829749 3.366336 1.208947 13 O 3.051479 2.710626 5.077075 1.377827 4.249515 14 O 3.320023 4.919420 4.487529 3.524607 1.380054 15 C 4.355962 3.993839 6.461762 2.409164 5.250768 16 H 5.037028 4.031265 6.610136 3.030389 5.480722 17 H 4.526795 4.723854 6.932934 2.504326 5.187137 18 H 4.763845 4.461529 7.016171 3.124075 6.133108 19 C 4.392531 5.804935 5.775189 3.967988 2.404204 20 H 4.188925 5.541601 6.032868 3.316156 2.747178 21 H 5.146957 6.066019 5.961293 4.568178 2.628103 22 H 4.919686 6.717831 6.485709 4.754671 3.250985 11 12 13 14 15 11 O 0.000000 12 O 3.422751 0.000000 13 O 2.266256 4.303806 0.000000 14 O 3.211281 2.270376 4.858922 0.000000 15 C 2.687071 5.119695 1.455579 5.718229 0.000000 16 H 3.332078 5.113291 2.053663 6.111527 1.092880 17 H 2.255595 5.084880 2.128325 5.413768 1.095977 18 H 3.497250 6.103455 2.004880 6.571065 1.094211 19 C 3.247894 2.695185 5.245653 1.455161 5.764418 20 H 2.389708 2.907767 4.515122 2.071981 4.848249 21 H 3.927069 2.488943 5.740574 2.104040 6.203588 22 H 3.957909 3.714997 6.075214 2.002831 6.572023 16 17 18 19 20 16 H 0.000000 17 H 1.803159 0.000000 18 H 1.811864 1.816722 0.000000 19 C 6.091708 5.233015 6.695626 0.000000 20 H 5.214907 4.220283 5.773379 1.099695 0.000000 21 H 6.349630 5.718576 7.211108 1.094202 1.810848 22 H 6.995772 5.953957 7.439447 1.093629 1.819874 21 22 21 H 0.000000 22 H 1.817290 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 -0.882905 2.472867 0.075630 2 6 0 -1.560567 1.329994 -0.420865 3 6 0 0.485843 0.949816 -0.724390 4 6 0 0.440908 2.068502 0.154513 5 1 0 -2.305451 1.433812 -1.216830 6 1 0 0.243801 1.023603 -1.789505 7 1 0 1.244164 2.415049 0.784019 8 1 0 -1.318455 3.444110 0.230767 9 6 0 1.314114 -0.241353 -0.401199 10 6 0 -1.672599 0.063603 0.342703 11 8 0 1.024470 -1.411234 -0.491070 12 8 0 -1.455789 -0.162965 1.510270 13 8 0 2.561981 0.177889 0.005581 14 8 0 -2.145963 -0.901642 -0.522616 15 6 0 3.495353 -0.862749 0.411287 16 1 0 3.622244 -0.762127 1.492102 17 1 0 3.138561 -1.865706 0.150630 18 1 0 4.406393 -0.595765 -0.132794 19 6 0 -2.074747 -2.274656 -0.045903 20 1 0 -1.016743 -2.574475 -0.054008 21 1 0 -2.501640 -2.353083 0.958531 22 1 0 -2.662853 -2.817937 -0.790887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3026409 0.7661534 0.5543629 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 428.5253865324 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.007184 0.000698 -0.012383 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) = -0.150853817914 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003144445 -0.004222157 0.002153135 2 6 0.003391744 0.003362791 -0.002048506 3 6 0.000393559 0.000665485 0.000050537 4 6 -0.000397626 -0.000144003 -0.000207993 5 1 0.000251429 -0.000113584 -0.000080652 6 1 -0.000085270 -0.000067490 -0.000214252 7 1 0.000146859 0.000011771 0.000094369 8 1 -0.000438694 -0.000374084 0.000103982 9 6 -0.000771899 -0.002952918 -0.001215566 10 6 0.000151753 0.000615555 0.000522552 11 8 0.000406302 0.000840470 0.000240173 12 8 0.000082458 -0.000167691 -0.000280591 13 8 0.003041656 0.002908584 0.001919443 14 8 0.000181286 0.000072774 0.000088118 15 6 -0.003595038 -0.001965194 -0.001176748 16 1 0.000548108 -0.000803072 0.000629150 17 1 0.000416003 -0.000144587 -0.000696510 18 1 -0.001177658 0.002261798 0.000216058 19 6 0.000362476 -0.000074829 -0.000009784 20 1 0.000209448 0.000199437 -0.000099342 21 1 0.000009624 -0.000018067 -0.000007243 22 1 0.000017926 0.000109010 0.000019670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222157 RMS 0.001357540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006388127 RMS 0.001324854 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14742 0.00017 0.00074 0.00222 0.00648 Eigenvalues --- 0.01230 0.01452 0.01528 0.02245 0.02882 Eigenvalues --- 0.03608 0.04886 0.05213 0.06011 0.06018 Eigenvalues --- 0.06033 0.06052 0.07386 0.08857 0.09064 Eigenvalues --- 0.09643 0.09856 0.11354 0.11398 0.12723 Eigenvalues --- 0.13422 0.13793 0.14192 0.14352 0.14416 Eigenvalues --- 0.14743 0.14906 0.16242 0.17183 0.18057 Eigenvalues --- 0.18711 0.21544 0.21895 0.25180 0.25853 Eigenvalues --- 0.25890 0.26271 0.26297 0.26865 0.27092 Eigenvalues --- 0.27673 0.27696 0.28454 0.31439 0.36118 Eigenvalues --- 0.36534 0.39617 0.40899 0.50099 0.50910 Eigenvalues --- 0.52296 0.56513 0.83105 0.91251 0.91595 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37350 0.34077 0.33479 -0.31962 0.30808 A10 A11 A3 R6 D10 1 -0.30080 0.17686 0.17373 0.17297 -0.16960 RFO step: Lambda0=6.927716218D-06 Lambda=-7.90894777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11345699 RMS(Int)= 0.00895345 Iteration 2 RMS(Cart)= 0.01199734 RMS(Int)= 0.00010492 Iteration 3 RMS(Cart)= 0.00016785 RMS(Int)= 0.00001956 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68041 0.00639 0.00000 0.01343 0.01343 2.69384 R2 2.61999 0.00121 0.00000 0.00134 0.00134 2.62133 R3 2.03274 0.00034 0.00000 -0.00041 -0.00041 2.03233 R4 2.06939 0.00025 0.00000 0.00029 0.00029 2.06968 R5 2.80249 0.00106 0.00000 -0.00007 -0.00007 2.80242 R6 2.68976 0.00054 0.00000 -0.00162 -0.00162 2.68814 R7 2.06880 0.00020 0.00000 0.00090 0.00090 2.06969 R8 2.80888 0.00043 0.00000 -0.00090 -0.00090 2.80798 R9 2.03669 -0.00006 0.00000 0.00073 0.00073 2.03743 R10 2.28383 0.00089 0.00000 0.00074 0.00074 2.28457 R11 2.60372 0.00101 0.00000 -0.00062 -0.00062 2.60310 R12 2.28458 -0.00032 0.00000 -0.00024 -0.00024 2.28434 R13 2.60792 0.00058 0.00000 0.00088 0.00088 2.60881 R14 2.75064 0.00061 0.00000 -0.00349 -0.00349 2.74715 R15 2.74986 0.00032 0.00000 -0.00135 -0.00135 2.74851 R16 2.06524 0.00057 0.00000 0.00350 0.00350 2.06874 R17 2.07110 0.00033 0.00000 0.00159 0.00159 2.07268 R18 2.06776 0.00095 0.00000 0.00041 0.00041 2.06817 R19 2.07812 -0.00006 0.00000 -0.00318 -0.00318 2.07494 R20 2.06774 0.00000 0.00000 0.00052 0.00052 2.06827 R21 2.06666 0.00003 0.00000 0.00081 0.00081 2.06747 A1 1.81429 0.00300 0.00000 -0.00407 -0.00407 1.81022 A2 2.19512 -0.00095 0.00000 0.00421 0.00421 2.19933 A3 2.26758 -0.00203 0.00000 -0.00021 -0.00021 2.26736 A4 2.09788 -0.00070 0.00000 -0.00416 -0.00417 2.09371 A5 2.14589 0.00125 0.00000 0.00171 0.00170 2.14759 A6 1.98648 -0.00075 0.00000 -0.00018 -0.00019 1.98629 A7 2.14220 0.00011 0.00000 -0.00132 -0.00132 2.14088 A8 2.10968 -0.00049 0.00000 0.00299 0.00299 2.11267 A9 1.97008 0.00011 0.00000 -0.00159 -0.00159 1.96849 A10 1.79696 0.00314 0.00000 0.00566 0.00565 1.80261 A11 2.27980 -0.00161 0.00000 -0.00395 -0.00396 2.27584 A12 2.20167 -0.00145 0.00000 -0.00238 -0.00239 2.19927 A13 2.24724 0.00006 0.00000 -0.00425 -0.00428 2.24296 A14 1.90184 0.00035 0.00000 0.00649 0.00647 1.90830 A15 2.13359 -0.00040 0.00000 -0.00184 -0.00186 2.13173 A16 2.27017 -0.00008 0.00000 0.00357 0.00355 2.27373 A17 1.87584 0.00001 0.00000 -0.00157 -0.00158 1.87426 A18 2.13648 0.00003 0.00000 -0.00237 -0.00238 2.13409 A19 2.03254 0.00523 0.00000 0.01412 0.01412 2.04666 A20 2.02388 0.00112 0.00000 0.00502 0.00502 2.02891 A21 1.85905 -0.00182 0.00000 -0.00298 -0.00303 1.85602 A22 1.95974 -0.00153 0.00000 -0.01681 -0.01682 1.94292 A23 1.79349 0.00427 0.00000 0.02322 0.02323 1.81672 A24 1.93613 0.00045 0.00000 0.00235 0.00229 1.93842 A25 1.95262 -0.00020 0.00000 0.00270 0.00265 1.95527 A26 1.95636 -0.00103 0.00000 -0.00741 -0.00736 1.94900 A27 1.87750 0.00039 0.00000 0.00579 0.00579 1.88329 A28 1.92758 -0.00008 0.00000 -0.00055 -0.00055 1.92703 A29 1.79184 0.00008 0.00000 0.00015 0.00015 1.79199 A30 1.94183 -0.00003 0.00000 -0.00136 -0.00137 1.94046 A31 1.95725 -0.00024 0.00000 -0.00268 -0.00269 1.95457 A32 1.96050 -0.00008 0.00000 -0.00086 -0.00086 1.95964 D1 -2.36315 -0.00008 0.00000 -0.00435 -0.00435 -2.36749 D2 1.14369 0.00075 0.00000 0.00446 0.00446 1.14814 D3 0.66865 -0.00005 0.00000 -0.00517 -0.00517 0.66349 D4 -2.10770 0.00079 0.00000 0.00364 0.00364 -2.10406 D5 0.35016 0.00092 0.00000 0.00724 0.00725 0.35741 D6 -2.68954 0.00008 0.00000 0.01447 0.01446 -2.67507 D7 -2.67525 0.00076 0.00000 0.00773 0.00774 -2.66751 D8 0.56824 -0.00007 0.00000 0.01496 0.01495 0.58319 D9 0.24565 -0.00028 0.00000 -0.05501 -0.05501 0.19064 D10 -2.93605 -0.00142 0.00000 -0.06558 -0.06559 -3.00164 D11 -2.55175 0.00053 0.00000 -0.04591 -0.04590 -2.59765 D12 0.54973 -0.00061 0.00000 -0.05648 -0.05648 0.49325 D13 1.05068 -0.00037 0.00000 -0.00637 -0.00637 1.04431 D14 -2.18667 0.00038 0.00000 -0.01331 -0.01331 -2.19998 D15 -2.48613 -0.00121 0.00000 -0.00645 -0.00645 -2.49258 D16 0.55971 -0.00045 0.00000 -0.01340 -0.01340 0.54631 D17 2.36603 0.00043 0.00000 0.08023 0.08023 2.44626 D18 -0.81000 0.00079 0.00000 0.09360 0.09360 -0.71641 D19 -1.13473 -0.00031 0.00000 0.08009 0.08009 -1.05464 D20 1.97242 0.00005 0.00000 0.09346 0.09346 2.06588 D21 3.10350 0.00035 0.00000 0.02079 0.02078 3.12428 D22 -0.06985 0.00070 0.00000 0.03305 0.03306 -0.03679 D23 2.93429 0.00113 0.00000 0.05919 0.05917 2.99346 D24 -0.24366 0.00009 0.00000 0.04978 0.04979 -0.19386 D25 -1.92598 0.00112 0.00000 0.13277 0.13276 -1.79322 D26 0.19662 -0.00045 0.00000 0.12360 0.12370 0.32032 D27 2.30206 0.00016 0.00000 0.12042 0.12034 2.42240 D28 -1.25421 -0.00017 0.00000 -0.01864 -0.01864 -1.27285 D29 0.86804 -0.00002 0.00000 -0.01698 -0.01698 0.85107 D30 2.96164 -0.00011 0.00000 -0.01815 -0.01816 2.94349 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.417039 0.001800 NO RMS Displacement 0.119632 0.001200 NO Predicted change in Energy=-4.320938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005206 0.105883 -0.301145 2 6 0 -0.017282 0.979543 -0.842273 3 6 0 -1.869023 1.936736 -1.170711 4 6 0 -2.145204 0.894069 -0.243307 5 1 0 0.656254 0.623136 -1.628942 6 1 0 -1.670249 1.747447 -2.230991 7 1 0 -3.003765 0.834326 0.406102 8 1 0 -0.882110 -0.944691 -0.106816 9 6 0 -2.306109 3.332282 -0.907345 10 6 0 0.479636 2.180023 -0.127333 11 8 0 -1.709310 4.361364 -1.122656 12 8 0 0.315858 2.531245 1.017687 13 8 0 -3.575442 3.319456 -0.372432 14 8 0 1.279913 2.881902 -1.006400 15 6 0 -4.165387 4.602309 -0.026617 16 1 0 -4.084598 4.695282 1.061163 17 1 0 -3.649550 5.427727 -0.532190 18 1 0 -5.205694 4.514345 -0.354947 19 6 0 1.718170 4.197386 -0.567253 20 1 0 0.854900 4.874213 -0.615181 21 1 0 2.123960 4.145329 0.447887 22 1 0 2.482264 4.455050 -1.306668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425516 0.000000 3 C 2.203259 2.110222 0.000000 4 C 1.387148 2.212266 1.422501 0.000000 5 H 2.188846 1.095229 2.883149 3.137126 0.000000 6 H 2.619413 2.291401 1.095234 2.214662 2.653140 7 H 2.241666 3.240155 2.233671 1.078159 4.193059 8 H 1.075463 2.234166 3.226219 2.234966 2.672361 9 C 3.531215 3.283039 1.485918 2.532137 4.078697 10 C 2.556761 1.482976 2.581477 2.925220 2.170236 11 O 4.390873 3.791871 2.430357 3.603525 4.452703 12 O 3.060541 2.445038 3.149004 3.213608 3.280456 13 O 4.115611 4.284443 2.336885 2.818645 5.172641 14 O 3.664074 2.308380 3.291828 4.033016 2.424568 15 C 5.502723 5.567450 3.699664 4.228372 6.453641 16 H 5.692198 5.828623 4.183253 4.462298 6.804022 17 H 5.947097 5.751161 3.970516 4.785453 6.544226 18 H 6.089460 6.296977 4.294520 4.741883 7.150314 19 C 4.922194 3.666326 4.282833 5.093379 3.876869 20 H 5.127923 3.997590 4.044396 4.998046 4.374795 21 H 5.164286 4.033811 4.841658 5.410564 4.344333 22 H 5.664696 4.306105 5.029323 5.935047 4.256964 6 7 8 9 10 6 H 0.000000 7 H 3.092946 0.000000 8 H 3.518649 2.815920 0.000000 9 C 2.160569 2.907172 4.578330 0.000000 10 C 3.038833 3.772205 3.408608 3.113919 0.000000 11 O 2.839453 4.056194 5.465382 1.208941 3.246598 12 O 3.887528 3.778024 3.844706 3.349943 1.208822 13 O 3.091151 2.666234 5.050499 1.377499 4.219246 14 O 3.389700 4.953546 4.486246 3.615550 1.380520 15 C 4.385797 3.966649 6.446359 2.417761 5.239642 16 H 5.035582 4.062546 6.590098 2.982586 5.345211 17 H 4.510877 4.732521 6.960414 2.517233 5.268933 18 H 4.865659 4.355482 6.968214 3.179624 6.150108 19 C 4.500179 5.878287 5.780520 4.130241 2.407749 20 H 4.331730 5.679172 6.093872 3.529149 2.763599 21 H 5.227069 6.103936 5.937377 4.703531 2.626234 22 H 5.042703 6.792623 6.474245 4.934428 3.252245 11 12 13 14 15 11 O 0.000000 12 O 3.468675 0.000000 13 O 2.265140 4.206653 0.000000 14 O 3.337330 2.269205 4.916080 0.000000 15 C 2.700310 5.045932 1.453731 5.794054 0.000000 16 H 3.243850 4.903974 2.051178 6.028361 1.094731 17 H 2.291356 5.149387 2.115613 5.568276 1.096817 18 H 3.582943 6.025308 2.021332 6.719550 1.094430 19 C 3.476058 2.693426 5.369455 1.454448 5.922203 20 H 2.663779 2.906256 4.701503 2.074366 5.061978 21 H 4.148160 2.489813 5.817059 2.103239 6.323754 22 H 4.196657 3.714427 6.233633 2.002649 6.771372 16 17 18 19 20 16 H 0.000000 17 H 1.806797 0.000000 18 H 1.815203 1.813082 0.000000 19 C 6.047459 5.507030 6.934366 0.000000 20 H 5.219271 4.539089 6.076843 1.098010 0.000000 21 H 6.262966 5.994873 7.382718 1.094479 1.808839 22 H 6.984842 6.256601 7.746869 1.094058 1.817186 21 22 21 H 0.000000 22 H 1.817353 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 -0.796140 2.491519 0.087680 2 6 0 -1.509681 1.362072 -0.409617 3 6 0 0.531189 0.941189 -0.742397 4 6 0 0.517454 2.049999 0.148592 5 1 0 -2.262370 1.492788 -1.194409 6 1 0 0.278475 1.032888 -1.804124 7 1 0 1.332025 2.365457 0.780563 8 1 0 -1.202381 3.473501 0.252902 9 6 0 1.338435 -0.270498 -0.445548 10 6 0 -1.649950 0.095782 0.349365 11 8 0 1.046601 -1.430709 -0.619570 12 8 0 -1.385472 -0.158299 1.501209 13 8 0 2.559754 0.109133 0.066079 14 8 0 -2.233504 -0.828262 -0.494106 15 6 0 3.483593 -0.949445 0.439264 16 1 0 3.441281 -1.024644 1.530589 17 1 0 3.210837 -1.901395 -0.032331 18 1 0 4.456352 -0.589530 0.090010 19 6 0 -2.288142 -2.198119 -0.008382 20 1 0 -1.272186 -2.612361 -0.051554 21 1 0 -2.683479 -2.225870 1.011825 22 1 0 -2.958146 -2.680739 -0.726111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3036285 0.7474869 0.5476687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1081960763 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.003677 -0.001753 0.016864 Ang= -1.99 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) = -0.151206870606 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696410 0.001040662 -0.000436898 2 6 -0.000825590 -0.000811697 0.000251076 3 6 -0.000040948 0.000220590 0.000129780 4 6 0.000121342 -0.000261867 0.000028493 5 1 -0.000020394 0.000000113 0.000006578 6 1 0.000269305 -0.000027518 0.000113955 7 1 -0.000063126 -0.000037837 -0.000004938 8 1 -0.000002219 0.000057951 -0.000021279 9 6 0.000109662 -0.000178008 0.000388274 10 6 0.000030798 -0.000141659 -0.000076510 11 8 0.000147550 0.000039747 -0.000310930 12 8 -0.000071157 0.000050932 0.000060848 13 8 -0.000366257 -0.000205794 -0.000333649 14 8 -0.000126475 0.000007145 -0.000055038 15 6 0.000138211 0.000059474 0.000264672 16 1 -0.000009533 0.000107209 -0.000026165 17 1 -0.000097725 0.000403405 -0.000011493 18 1 0.000154234 -0.000290085 0.000010091 19 6 0.000006207 -0.000012819 0.000027060 20 1 -0.000039643 -0.000018598 -0.000033563 21 1 -0.000029518 0.000010199 0.000014735 22 1 0.000018866 -0.000011545 0.000014901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040662 RMS 0.000259969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001380921 RMS 0.000244934 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14739 -0.00082 0.00088 0.00208 0.00662 Eigenvalues --- 0.01255 0.01450 0.01537 0.02249 0.02882 Eigenvalues --- 0.03604 0.04898 0.05216 0.06012 0.06020 Eigenvalues --- 0.06036 0.06052 0.07397 0.08850 0.09065 Eigenvalues --- 0.09652 0.09857 0.11361 0.11401 0.12726 Eigenvalues --- 0.13424 0.13794 0.14194 0.14356 0.14420 Eigenvalues --- 0.14780 0.14907 0.16246 0.17179 0.18055 Eigenvalues --- 0.18766 0.21541 0.21888 0.25195 0.25858 Eigenvalues --- 0.25890 0.26273 0.26297 0.26865 0.27093 Eigenvalues --- 0.27673 0.27696 0.28460 0.31468 0.36119 Eigenvalues --- 0.36538 0.39625 0.40902 0.50106 0.50905 Eigenvalues --- 0.52330 0.56578 0.83137 0.91251 0.91595 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37360 0.34068 0.33462 -0.31942 0.30801 A10 A11 A3 R6 D10 1 -0.30127 0.17697 0.17370 0.17306 -0.16806 RFO step: Lambda0=6.250986714D-09 Lambda=-8.87630358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11437797 RMS(Int)= 0.04513190 Iteration 2 RMS(Cart)= 0.07743648 RMS(Int)= 0.00904272 Iteration 3 RMS(Cart)= 0.01296075 RMS(Int)= 0.00018285 Iteration 4 RMS(Cart)= 0.00024405 RMS(Int)= 0.00004695 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69384 -0.00138 0.00000 -0.00632 -0.00632 2.68751 R2 2.62133 -0.00038 0.00000 -0.00079 -0.00079 2.62054 R3 2.03233 -0.00006 0.00000 0.00004 0.00004 2.03237 R4 2.06968 -0.00002 0.00000 0.00034 0.00034 2.07003 R5 2.80242 -0.00019 0.00000 0.00010 0.00010 2.80252 R6 2.68814 0.00001 0.00000 0.00228 0.00228 2.69041 R7 2.06969 -0.00006 0.00000 0.00089 0.00089 2.07058 R8 2.80798 -0.00009 0.00000 -0.00153 -0.00153 2.80645 R9 2.03743 0.00005 0.00000 0.00043 0.00043 2.03785 R10 2.28457 0.00016 0.00000 0.00073 0.00073 2.28529 R11 2.60310 0.00013 0.00000 -0.00041 -0.00041 2.60269 R12 2.28434 0.00008 0.00000 0.00057 0.00057 2.28491 R13 2.60881 -0.00009 0.00000 -0.00060 -0.00060 2.60820 R14 2.74715 0.00023 0.00000 0.00104 0.00104 2.74819 R15 2.74851 -0.00004 0.00000 0.00012 0.00012 2.74862 R16 2.06874 -0.00002 0.00000 -0.00063 -0.00063 2.06811 R17 2.07268 0.00026 0.00000 -0.00148 -0.00148 2.07120 R18 2.06817 -0.00013 0.00000 0.00051 0.00051 2.06869 R19 2.07494 0.00002 0.00000 0.00006 0.00006 2.07500 R20 2.06827 0.00000 0.00000 -0.00036 -0.00036 2.06790 R21 2.06747 0.00000 0.00000 0.00026 0.00026 2.06773 A1 1.81022 -0.00043 0.00000 0.00057 0.00056 1.81078 A2 2.19933 0.00017 0.00000 0.00032 0.00032 2.19965 A3 2.26736 0.00024 0.00000 -0.00044 -0.00044 2.26692 A4 2.09371 0.00011 0.00000 0.00135 0.00133 2.09504 A5 2.14759 -0.00024 0.00000 0.00053 0.00051 2.14810 A6 1.98629 0.00017 0.00000 0.00162 0.00160 1.98789 A7 2.14088 -0.00016 0.00000 -0.00356 -0.00357 2.13731 A8 2.11267 0.00024 0.00000 0.00691 0.00690 2.11956 A9 1.96849 -0.00003 0.00000 -0.00073 -0.00074 1.96774 A10 1.80261 -0.00058 0.00000 -0.00224 -0.00225 1.80036 A11 2.27584 0.00030 0.00000 0.00190 0.00190 2.27774 A12 2.19927 0.00027 0.00000 -0.00035 -0.00036 2.19892 A13 2.24296 -0.00021 0.00000 -0.00602 -0.00603 2.23693 A14 1.90830 -0.00005 0.00000 0.00473 0.00472 1.91303 A15 2.13173 0.00026 0.00000 0.00120 0.00120 2.13293 A16 2.27373 -0.00001 0.00000 0.00125 0.00123 2.27495 A17 1.87426 0.00000 0.00000 -0.00011 -0.00013 1.87413 A18 2.13409 0.00001 0.00000 -0.00056 -0.00059 2.13351 A19 2.04666 0.00048 0.00000 -0.00613 -0.00613 2.04053 A20 2.02891 -0.00016 0.00000 -0.00155 -0.00155 2.02736 A21 1.85602 0.00014 0.00000 0.03489 0.03492 1.89094 A22 1.94292 0.00059 0.00000 -0.00681 -0.00690 1.93602 A23 1.81672 -0.00060 0.00000 -0.02987 -0.02987 1.78685 A24 1.93842 -0.00015 0.00000 -0.00532 -0.00536 1.93306 A25 1.95527 0.00001 0.00000 -0.00076 -0.00059 1.95468 A26 1.94900 0.00001 0.00000 0.00771 0.00756 1.95656 A27 1.88329 -0.00008 0.00000 -0.00041 -0.00041 1.88288 A28 1.92703 0.00002 0.00000 -0.00056 -0.00056 1.92647 A29 1.79199 0.00001 0.00000 -0.00058 -0.00058 1.79141 A30 1.94046 0.00001 0.00000 0.00224 0.00224 1.94270 A31 1.95457 0.00002 0.00000 -0.00130 -0.00130 1.95327 A32 1.95964 0.00001 0.00000 0.00032 0.00032 1.95995 D1 -2.36749 0.00000 0.00000 0.00407 0.00407 -2.36342 D2 1.14814 -0.00014 0.00000 -0.00759 -0.00759 1.14055 D3 0.66349 -0.00011 0.00000 0.00798 0.00799 0.67147 D4 -2.10406 -0.00025 0.00000 -0.00368 -0.00368 -2.10774 D5 0.35741 -0.00034 0.00000 -0.01020 -0.01020 0.34720 D6 -2.67507 -0.00020 0.00000 -0.00327 -0.00327 -2.67834 D7 -2.66751 -0.00022 0.00000 -0.01440 -0.01440 -2.68191 D8 0.58319 -0.00008 0.00000 -0.00747 -0.00747 0.57572 D9 0.19064 0.00000 0.00000 0.00449 0.00448 0.19513 D10 -3.00164 0.00018 0.00000 0.01785 0.01785 -2.98378 D11 -2.59765 -0.00013 0.00000 -0.00650 -0.00650 -2.60415 D12 0.49325 0.00005 0.00000 0.00687 0.00687 0.50012 D13 1.04431 -0.00007 0.00000 0.00170 0.00170 1.04601 D14 -2.19998 -0.00020 0.00000 -0.00463 -0.00462 -2.20460 D15 -2.49258 0.00008 0.00000 0.00971 0.00970 -2.48288 D16 0.54631 -0.00004 0.00000 0.00338 0.00338 0.54970 D17 2.44626 0.00009 0.00000 0.09518 0.09517 2.54144 D18 -0.71641 -0.00002 0.00000 0.09019 0.09019 -0.62622 D19 -1.05464 0.00019 0.00000 0.10165 0.10166 -0.95298 D20 2.06588 0.00009 0.00000 0.09666 0.09667 2.16255 D21 3.12428 -0.00003 0.00000 -0.01750 -0.01749 3.10678 D22 -0.03679 -0.00014 0.00000 -0.02222 -0.02223 -0.05903 D23 2.99346 -0.00018 0.00000 -0.03203 -0.03202 2.96144 D24 -0.19386 -0.00002 0.00000 -0.01991 -0.01992 -0.21378 D25 -1.79322 -0.00005 0.00000 0.41394 0.41376 -1.37947 D26 0.32032 0.00020 0.00000 0.42558 0.42549 0.74581 D27 2.42240 0.00016 0.00000 0.41331 0.41359 2.83599 D28 -1.27285 -0.00004 0.00000 0.02696 0.02696 -1.24589 D29 0.85107 -0.00007 0.00000 0.02911 0.02911 0.88017 D30 2.94349 -0.00004 0.00000 0.02890 0.02889 2.97238 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.900034 0.001800 NO RMS Displacement 0.188565 0.001200 NO Predicted change in Energy=-4.309951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023453 0.089239 -0.326716 2 6 0 -0.017374 0.961474 -0.826298 3 6 0 -1.844563 1.928621 -1.216062 4 6 0 -2.164671 0.876903 -0.311430 5 1 0 0.684434 0.608698 -1.589801 6 1 0 -1.599770 1.745173 -2.268200 7 1 0 -3.049785 0.815736 0.301551 8 1 0 -0.907666 -0.961065 -0.126411 9 6 0 -2.275869 3.326877 -0.962280 10 6 0 0.445659 2.165831 -0.095206 11 8 0 -1.690811 4.350142 -1.232656 12 8 0 0.235964 2.520247 1.041629 13 8 0 -3.519502 3.326759 -0.370435 14 8 0 1.262895 2.877939 -0.949597 15 6 0 -4.077180 4.620631 -0.010129 16 1 0 -3.610376 4.948893 0.923705 17 1 0 -3.910058 5.354516 -0.806852 18 1 0 -5.139216 4.390044 0.121330 19 6 0 1.639185 4.213246 -0.512609 20 1 0 0.750678 4.854401 -0.584516 21 1 0 2.026945 4.184307 0.510264 22 1 0 2.406558 4.495749 -1.239651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422171 0.000000 3 C 2.201928 2.103784 0.000000 4 C 1.386732 2.209779 1.423706 0.000000 5 H 2.186802 1.095410 2.877100 3.134257 0.000000 6 H 2.616031 2.279746 1.095706 2.214036 2.639960 7 H 2.242440 3.238641 2.234776 1.078385 4.190998 8 H 1.075484 2.231281 3.227289 2.234372 2.672161 9 C 3.529134 3.273288 1.485109 2.537388 4.067637 10 C 2.554236 1.483028 2.560801 2.919231 2.171518 11 O 4.406971 3.801130 2.426454 3.624443 4.446093 12 O 3.060767 2.446038 3.126624 3.208487 3.283226 13 O 4.088240 4.250563 2.339935 2.800151 5.152455 14 O 3.659538 2.308058 3.260139 4.019902 2.427743 15 C 5.473480 5.526082 3.699428 4.214732 6.423701 16 H 5.645526 5.645501 4.101066 4.494077 6.603060 17 H 6.023799 5.869598 4.021253 4.831235 6.651703 18 H 5.969688 6.235892 4.324577 4.623566 7.151325 19 C 4.912396 3.662869 4.225027 5.063692 3.881322 20 H 5.091244 3.975329 3.961604 4.939060 4.363597 21 H 5.174461 4.043796 4.801759 5.402197 4.358622 22 H 5.658247 4.305509 4.966158 5.903708 4.265851 6 7 8 9 10 6 H 0.000000 7 H 3.093544 0.000000 8 H 3.519942 2.815821 0.000000 9 C 2.159704 2.915826 4.577892 0.000000 10 C 3.013741 3.768063 3.407336 3.083270 0.000000 11 O 2.804729 4.085661 5.481424 1.209326 3.260293 12 O 3.863370 3.774813 3.846002 3.312945 1.209122 13 O 3.128626 2.641483 5.026596 1.377282 4.140774 14 O 3.349138 4.941382 4.486303 3.567150 1.380201 15 C 4.416413 3.953468 6.419865 2.413527 5.146781 16 H 4.949204 4.217146 6.582932 2.822904 5.023449 17 H 4.527728 4.750699 7.025946 2.608841 5.444852 18 H 5.023234 4.144138 6.826548 3.240879 6.015384 19 C 4.434446 5.847424 5.780060 4.039245 2.406374 20 H 4.245785 5.615999 6.064619 3.411161 2.749703 21 H 5.179024 6.096229 5.957528 4.627934 2.634635 22 H 4.967317 6.759399 6.480756 4.834078 3.253213 11 12 13 14 15 11 O 0.000000 12 O 3.497621 0.000000 13 O 2.266021 4.092421 0.000000 14 O 3.312383 2.268813 4.838202 0.000000 15 C 2.694902 4.911316 1.454279 5.695260 0.000000 16 H 2.948411 4.550447 2.077107 5.616662 1.094399 17 H 2.472880 5.351585 2.110637 5.737007 1.096031 18 H 3.704912 5.765037 1.998970 6.664862 1.094702 19 C 3.409703 2.692755 5.236232 1.454510 5.752849 20 H 2.575894 2.890943 4.540260 2.074139 4.867523 21 H 4.109377 2.501811 5.681029 2.102751 6.141785 22 H 4.099961 3.717301 6.102480 2.002350 6.600468 16 17 18 19 20 16 H 0.000000 17 H 1.802544 0.000000 18 H 1.814791 1.817294 0.000000 19 C 5.492000 5.673021 6.810276 0.000000 20 H 4.615458 4.692761 5.950185 1.098041 0.000000 21 H 5.703939 6.192914 7.179656 1.094287 1.810090 22 H 6.410066 6.389400 7.668256 1.094193 1.816527 21 22 21 H 0.000000 22 H 1.817499 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 -0.848932 2.485594 0.090882 2 6 0 -1.546272 1.341488 -0.385886 3 6 0 0.487504 0.958838 -0.764360 4 6 0 0.475960 2.076927 0.116936 5 1 0 -2.320327 1.451423 -1.153139 6 1 0 0.200682 1.038263 -1.818873 7 1 0 1.300977 2.413593 0.724321 8 1 0 -1.274727 3.456801 0.270106 9 6 0 1.317908 -0.240055 -0.483945 10 6 0 -1.627969 0.069357 0.371993 11 8 0 1.067128 -1.397125 -0.730454 12 8 0 -1.323490 -0.181871 1.514864 13 8 0 2.503284 0.145457 0.101862 14 8 0 -2.192606 -0.872858 -0.463692 15 6 0 3.422760 -0.913743 0.486032 16 1 0 3.074373 -1.347172 1.428621 17 1 0 3.484744 -1.680553 -0.294637 18 1 0 4.366528 -0.372564 0.607682 19 6 0 -2.151796 -2.250053 0.002428 20 1 0 -1.111780 -2.596606 -0.060504 21 1 0 -2.532057 -2.317227 1.026319 22 1 0 -2.797922 -2.764905 -0.715003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808027 0.7716068 0.5610869 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 428.3502864453 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.003263 -0.000477 -0.011035 Ang= -1.32 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) = -0.151274353865 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001932530 -0.001388863 0.000980034 2 6 0.001658498 0.001411211 -0.000791584 3 6 0.000238774 -0.000565389 -0.000668934 4 6 0.000116354 0.000231251 0.000603422 5 1 0.000150219 0.000021277 0.000061717 6 1 -0.000393858 0.000091852 -0.000201103 7 1 0.000020606 -0.000155797 -0.000201389 8 1 -0.000076506 -0.000129852 -0.000112764 9 6 -0.000277553 -0.000104739 -0.000281936 10 6 0.000048890 0.000299315 0.000434767 11 8 -0.000458231 0.000226578 0.000553815 12 8 0.000194211 -0.000179956 -0.000043129 13 8 0.000425665 0.000838193 0.000016417 14 8 0.000083282 0.000027093 -0.000212095 15 6 -0.000053668 -0.000242562 -0.000295272 16 1 0.000215357 -0.000182114 0.000043955 17 1 0.000138497 -0.000700517 0.000033966 18 1 -0.000337521 0.000386526 0.000070969 19 6 0.000377230 -0.000052590 0.000002502 20 1 -0.000125825 0.000189362 -0.000061669 21 1 -0.000052110 0.000010626 0.000010231 22 1 0.000040219 -0.000030906 0.000058081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932530 RMS 0.000504886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002909797 RMS 0.000560356 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 26 27 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14741 0.00020 0.00110 0.00208 0.00657 Eigenvalues --- 0.01239 0.01441 0.01532 0.02251 0.02881 Eigenvalues --- 0.03607 0.04896 0.05215 0.06012 0.06020 Eigenvalues --- 0.06032 0.06052 0.07399 0.08844 0.09067 Eigenvalues --- 0.09652 0.09856 0.11349 0.11398 0.12726 Eigenvalues --- 0.13426 0.13796 0.14196 0.14340 0.14418 Eigenvalues --- 0.14744 0.14906 0.16245 0.17190 0.18056 Eigenvalues --- 0.18819 0.21541 0.21885 0.25199 0.25853 Eigenvalues --- 0.25891 0.26270 0.26297 0.26866 0.27094 Eigenvalues --- 0.27672 0.27695 0.28466 0.31477 0.36122 Eigenvalues --- 0.36538 0.39632 0.40904 0.50113 0.50907 Eigenvalues --- 0.52360 0.56677 0.83146 0.91251 0.91596 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 -0.37411 -0.34035 -0.33499 0.31920 -0.30797 A10 A11 A3 R6 D10 1 0.30146 -0.17691 -0.17370 -0.17304 0.16888 RFO step: Lambda0=7.992768136D-07 Lambda=-1.33857896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04637178 RMS(Int)= 0.00091100 Iteration 2 RMS(Cart)= 0.00107715 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68751 0.00291 0.00000 0.00440 0.00440 2.69192 R2 2.62054 0.00020 0.00000 -0.00019 -0.00019 2.62036 R3 2.03237 0.00010 0.00000 0.00009 0.00009 2.03246 R4 2.07003 0.00005 0.00000 -0.00012 -0.00012 2.06990 R5 2.80252 0.00048 0.00000 0.00006 0.00006 2.80258 R6 2.69041 0.00016 0.00000 -0.00109 -0.00109 2.68933 R7 2.07058 0.00009 0.00000 -0.00065 -0.00065 2.06993 R8 2.80645 0.00033 0.00000 0.00056 0.00056 2.80701 R9 2.03785 -0.00012 0.00000 -0.00030 -0.00030 2.03755 R10 2.28529 -0.00015 0.00000 -0.00048 -0.00048 2.28482 R11 2.60269 -0.00041 0.00000 0.00114 0.00114 2.60383 R12 2.28491 -0.00013 0.00000 -0.00032 -0.00032 2.28459 R13 2.60820 0.00039 0.00000 0.00043 0.00043 2.60863 R14 2.74819 -0.00068 0.00000 -0.00086 -0.00086 2.74733 R15 2.74862 0.00017 0.00000 -0.00007 -0.00007 2.74855 R16 2.06811 0.00007 0.00000 0.00057 0.00057 2.06868 R17 2.07120 -0.00047 0.00000 -0.00159 -0.00159 2.06961 R18 2.06869 0.00025 0.00000 0.00036 0.00036 2.06904 R19 2.07500 0.00022 0.00000 0.00023 0.00023 2.07523 R20 2.06790 -0.00001 0.00000 0.00073 0.00073 2.06864 R21 2.06773 -0.00002 0.00000 -0.00035 -0.00035 2.06738 A1 1.81078 0.00172 0.00000 0.00038 0.00037 1.81115 A2 2.19965 -0.00075 0.00000 -0.00073 -0.00074 2.19891 A3 2.26692 -0.00097 0.00000 -0.00014 -0.00014 2.26678 A4 2.09504 -0.00026 0.00000 -0.00083 -0.00083 2.09421 A5 2.14810 0.00068 0.00000 0.00018 0.00018 2.14828 A6 1.98789 -0.00053 0.00000 -0.00161 -0.00162 1.98627 A7 2.13731 0.00047 0.00000 0.00268 0.00267 2.13998 A8 2.11956 -0.00076 0.00000 -0.00467 -0.00468 2.11489 A9 1.96774 0.00017 0.00000 0.00092 0.00092 1.96866 A10 1.80036 0.00131 0.00000 0.00144 0.00143 1.80179 A11 2.27774 -0.00071 0.00000 -0.00103 -0.00104 2.27670 A12 2.19892 -0.00053 0.00000 0.00036 0.00035 2.19927 A13 2.23693 0.00063 0.00000 0.00421 0.00421 2.24114 A14 1.91303 0.00030 0.00000 0.00022 0.00022 1.91325 A15 2.13293 -0.00092 0.00000 -0.00435 -0.00435 2.12858 A16 2.27495 0.00005 0.00000 -0.00034 -0.00035 2.27460 A17 1.87413 -0.00018 0.00000 -0.00067 -0.00068 1.87344 A18 2.13351 0.00012 0.00000 0.00071 0.00070 2.13421 A19 2.04053 -0.00096 0.00000 -0.00485 -0.00485 2.03569 A20 2.02736 0.00041 0.00000 0.00256 0.00256 2.02992 A21 1.89094 -0.00038 0.00000 0.00249 0.00248 1.89342 A22 1.93602 -0.00095 0.00000 -0.00875 -0.00875 1.92727 A23 1.78685 0.00095 0.00000 0.00470 0.00470 1.79155 A24 1.93306 0.00031 0.00000 0.00127 0.00127 1.93432 A25 1.95468 0.00006 0.00000 0.00048 0.00047 1.95515 A26 1.95656 0.00000 0.00000 -0.00018 -0.00017 1.95638 A27 1.88288 0.00010 0.00000 -0.00381 -0.00381 1.87907 A28 1.92647 -0.00001 0.00000 0.00305 0.00305 1.92952 A29 1.79141 -0.00001 0.00000 0.00213 0.00213 1.79354 A30 1.94270 -0.00002 0.00000 -0.00181 -0.00180 1.94089 A31 1.95327 -0.00002 0.00000 0.00176 0.00176 1.95503 A32 1.95995 -0.00002 0.00000 -0.00106 -0.00106 1.95889 D1 -2.36342 0.00002 0.00000 -0.00269 -0.00269 -2.36611 D2 1.14055 0.00047 0.00000 0.00519 0.00519 1.14574 D3 0.67147 0.00006 0.00000 -0.00720 -0.00720 0.66428 D4 -2.10774 0.00051 0.00000 0.00068 0.00068 -2.10706 D5 0.34720 0.00070 0.00000 0.00574 0.00574 0.35295 D6 -2.67834 0.00011 0.00000 -0.00154 -0.00154 -2.67988 D7 -2.68191 0.00064 0.00000 0.01055 0.01055 -2.67137 D8 0.57572 0.00005 0.00000 0.00326 0.00327 0.57899 D9 0.19513 -0.00003 0.00000 -0.00324 -0.00324 0.19188 D10 -2.98378 -0.00057 0.00000 -0.01256 -0.01256 -2.99634 D11 -2.60415 0.00036 0.00000 0.00408 0.00408 -2.60008 D12 0.50012 -0.00017 0.00000 -0.00524 -0.00524 0.49488 D13 1.04601 -0.00004 0.00000 -0.00199 -0.00199 1.04402 D14 -2.20460 0.00049 0.00000 0.00472 0.00472 -2.19988 D15 -2.48288 -0.00042 0.00000 -0.00525 -0.00526 -2.48813 D16 0.54970 0.00011 0.00000 0.00146 0.00146 0.55116 D17 2.54144 -0.00004 0.00000 -0.03547 -0.03548 2.50596 D18 -0.62622 0.00013 0.00000 -0.03173 -0.03173 -0.65795 D19 -0.95298 -0.00029 0.00000 -0.03793 -0.03793 -0.99091 D20 2.16255 -0.00013 0.00000 -0.03419 -0.03419 2.12836 D21 3.10678 0.00004 0.00000 0.00740 0.00741 3.11419 D22 -0.05903 0.00021 0.00000 0.01103 0.01102 -0.04801 D23 2.96144 0.00039 0.00000 0.02254 0.02254 2.98398 D24 -0.21378 -0.00009 0.00000 0.01412 0.01412 -0.19966 D25 -1.37947 0.00030 0.00000 0.06250 0.06251 -1.31696 D26 0.74581 -0.00016 0.00000 0.06022 0.06023 0.80604 D27 2.83599 -0.00008 0.00000 0.05855 0.05854 2.89453 D28 -1.24589 -0.00014 0.00000 -0.07391 -0.07391 -1.31980 D29 0.88017 -0.00011 0.00000 -0.07670 -0.07670 0.80347 D30 2.97238 -0.00015 0.00000 -0.07531 -0.07531 2.89708 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.184693 0.001800 NO RMS Displacement 0.046303 0.001200 NO Predicted change in Energy=-6.883559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019812 0.098012 -0.330066 2 6 0 -0.018577 0.974754 -0.838059 3 6 0 -1.858275 1.935952 -1.207899 4 6 0 -2.161786 0.883932 -0.298814 5 1 0 0.676269 0.624203 -1.608827 6 1 0 -1.626954 1.755807 -2.263291 7 1 0 -3.039898 0.817365 0.323329 8 1 0 -0.901137 -0.953773 -0.139179 9 6 0 -2.298025 3.330195 -0.944951 10 6 0 0.456016 2.173200 -0.104602 11 8 0 -1.713598 4.360503 -1.187370 12 8 0 0.260324 2.520282 1.036803 13 8 0 -3.552481 3.319996 -0.375030 14 8 0 1.274706 2.882056 -0.960672 15 6 0 -4.117817 4.611619 -0.020475 16 1 0 -3.622923 4.969521 0.888013 17 1 0 -3.987211 5.324388 -0.841660 18 1 0 -5.172003 4.372340 0.153366 19 6 0 1.688330 4.202126 -0.511427 20 1 0 0.831936 4.878801 -0.632535 21 1 0 2.020647 4.166690 0.530985 22 1 0 2.504293 4.446391 -1.198007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.202643 2.108358 0.000000 4 C 1.386634 2.211873 1.423131 0.000000 5 H 2.188332 1.095344 2.881899 3.136583 0.000000 6 H 2.618065 2.286528 1.095360 2.214810 2.648337 7 H 2.241683 3.240675 2.234307 1.078226 4.192903 8 H 1.075533 2.233061 3.226265 2.234252 2.671719 9 C 3.529719 3.279544 1.485407 2.533822 4.075481 10 C 2.556425 1.483062 2.574780 2.924521 2.170391 11 O 4.402856 3.802422 2.428950 3.616206 4.455224 12 O 3.061776 2.445721 3.141431 3.213741 3.281384 13 O 4.098490 4.266502 2.340851 2.806109 5.164482 14 O 3.662428 2.307687 3.282042 4.029893 2.424073 15 C 5.483260 5.540668 3.697932 4.218907 6.434719 16 H 5.656104 5.650558 4.087710 4.498390 6.602958 17 H 6.031766 5.888072 4.018458 4.831615 6.665458 18 H 5.978652 6.251745 4.332416 4.629779 7.166320 19 C 4.920434 3.665535 4.266031 5.087141 3.876865 20 H 5.135796 4.000900 4.028478 5.003271 4.367949 21 H 5.151693 4.027552 4.800619 5.381246 4.351478 22 H 5.664012 4.306588 5.033329 5.939020 4.256708 6 7 8 9 10 6 H 0.000000 7 H 3.093168 0.000000 8 H 3.518591 2.815163 0.000000 9 C 2.160337 2.910880 4.577438 0.000000 10 C 3.028684 3.773967 3.408962 3.103154 0.000000 11 O 2.819496 4.073709 5.477255 1.209073 3.265563 12 O 3.877739 3.781592 3.847204 3.335934 1.208952 13 O 3.117671 2.648321 5.034913 1.377887 4.178076 14 O 3.374150 4.952516 4.485836 3.600761 1.380430 15 C 4.403440 3.959353 6.429207 2.410052 5.183909 16 H 4.923675 4.230743 6.599141 2.793296 5.044050 17 H 4.508506 4.750564 7.030835 2.615498 5.496864 18 H 5.025321 4.148807 6.833254 3.248403 6.047922 19 C 4.477121 5.874483 5.781626 4.103563 2.408452 20 H 4.296348 5.692103 6.104577 3.506058 2.782140 21 H 5.188962 6.072084 5.933387 4.639939 2.612669 22 H 5.043935 6.798701 6.471463 4.936820 3.249364 11 12 13 14 15 11 O 0.000000 12 O 3.497102 0.000000 13 O 2.263635 4.143705 0.000000 14 O 3.341730 2.269307 4.882264 0.000000 15 C 2.684208 4.965848 1.453824 5.740616 0.000000 16 H 2.885072 4.593530 2.078743 5.635771 1.094699 17 H 2.493574 5.425237 2.103407 5.802321 1.095191 18 H 3.709216 5.806958 2.002369 6.709850 1.094890 19 C 3.472044 2.695332 5.316281 1.454472 5.841238 20 H 2.656354 2.945512 4.660396 2.071403 4.994603 21 H 4.115202 2.462772 5.709422 2.105172 6.179224 22 H 4.218779 3.706705 6.215349 2.003835 6.728018 16 17 18 19 20 16 H 0.000000 17 H 1.802888 0.000000 18 H 1.815484 1.816647 0.000000 19 C 5.545875 5.794850 6.894570 0.000000 20 H 4.708085 4.844220 6.076301 1.098165 0.000000 21 H 5.711557 6.270469 7.205491 1.094675 1.809396 22 H 6.493683 6.560297 7.794692 1.094008 1.817558 21 22 21 H 0.000000 22 H 1.817019 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 -0.814116 2.490041 0.091077 2 6 0 -1.523395 1.354685 -0.395847 3 6 0 0.514269 0.951139 -0.756750 4 6 0 0.504553 2.063138 0.131319 5 1 0 -2.288860 1.477799 -1.169595 6 1 0 0.241862 1.037713 -1.814158 7 1 0 1.326808 2.389174 0.747898 8 1 0 -1.227952 3.467751 0.263111 9 6 0 1.333219 -0.254548 -0.470263 10 6 0 -1.636958 0.084855 0.361852 11 8 0 1.067062 -1.413153 -0.690835 12 8 0 -1.351146 -0.170215 1.508506 13 8 0 2.532298 0.123794 0.093334 14 8 0 -2.218929 -0.844191 -0.477059 15 6 0 3.442293 -0.945997 0.468914 16 1 0 3.069437 -1.412797 1.386215 17 1 0 3.520923 -1.681916 -0.338355 18 1 0 4.384343 -0.412778 0.633243 19 6 0 -2.239185 -2.218597 -0.001572 20 1 0 -1.225294 -2.625148 -0.114303 21 1 0 -2.568481 -2.259554 1.041595 22 1 0 -2.951152 -2.698424 -0.679600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904871 0.7581724 0.5539439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5785346200 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000263 0.000990 0.006986 Ang= -0.81 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) = -0.151341003339 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090753 0.000016606 -0.000069127 2 6 -0.000055198 -0.000034202 0.000044523 3 6 0.000001252 0.000018424 -0.000010204 4 6 -0.000021758 0.000007673 0.000008168 5 1 -0.000008718 -0.000006603 0.000002035 6 1 -0.000003345 -0.000004092 0.000005875 7 1 -0.000000125 0.000006414 0.000007641 8 1 0.000010640 0.000006205 0.000019816 9 6 0.000039240 0.000044477 0.000007339 10 6 0.000006431 -0.000016466 -0.000005488 11 8 0.000013849 -0.000032632 0.000012316 12 8 -0.000002955 0.000006479 -0.000010736 13 8 -0.000042042 -0.000018393 0.000015614 14 8 -0.000033866 0.000026257 -0.000012035 15 6 0.000001838 -0.000002527 -0.000008630 16 1 0.000010236 -0.000015846 -0.000012047 17 1 -0.000026317 0.000019474 0.000000559 18 1 0.000026030 0.000002496 -0.000010173 19 6 -0.000017021 -0.000004026 0.000007647 20 1 0.000016026 -0.000012183 0.000002464 21 1 -0.000006155 0.000003291 0.000003793 22 1 0.000001206 -0.000010826 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090753 RMS 0.000022892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000116155 RMS 0.000028648 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 27 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14741 0.00019 0.00121 0.00173 0.00657 Eigenvalues --- 0.01236 0.01438 0.01530 0.02253 0.02882 Eigenvalues --- 0.03607 0.04898 0.05214 0.06012 0.06020 Eigenvalues --- 0.06033 0.06052 0.07399 0.08851 0.09064 Eigenvalues --- 0.09654 0.09857 0.11350 0.11399 0.12726 Eigenvalues --- 0.13428 0.13795 0.14198 0.14342 0.14417 Eigenvalues --- 0.14746 0.14906 0.16244 0.17189 0.18053 Eigenvalues --- 0.18827 0.21541 0.21878 0.25199 0.25857 Eigenvalues --- 0.25892 0.26270 0.26297 0.26866 0.27094 Eigenvalues --- 0.27672 0.27695 0.28467 0.31476 0.36122 Eigenvalues --- 0.36539 0.39632 0.40906 0.50115 0.50903 Eigenvalues --- 0.52370 0.56699 0.83162 0.91251 0.91597 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37407 0.34042 0.33505 -0.31930 0.30806 A10 A11 A3 R6 D10 1 -0.30125 0.17694 0.17360 0.17303 -0.16901 RFO step: Lambda0=1.723197039D-08 Lambda=-3.07355784D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984804 RMS(Int)= 0.00042887 Iteration 2 RMS(Cart)= 0.00044332 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69192 -0.00011 0.00000 -0.00038 -0.00038 2.69154 R2 2.62036 0.00002 0.00000 0.00018 0.00018 2.62054 R3 2.03246 0.00000 0.00000 -0.00001 -0.00001 2.03245 R4 2.06990 0.00000 0.00000 -0.00007 -0.00007 2.06983 R5 2.80258 -0.00002 0.00000 -0.00003 -0.00003 2.80255 R6 2.68933 0.00001 0.00000 0.00000 0.00000 2.68933 R7 2.06993 -0.00001 0.00000 -0.00001 -0.00001 2.06992 R8 2.80701 -0.00001 0.00000 0.00008 0.00008 2.80710 R9 2.03755 0.00000 0.00000 -0.00003 -0.00003 2.03752 R10 2.28482 -0.00002 0.00000 -0.00019 -0.00019 2.28462 R11 2.60383 0.00002 0.00000 0.00026 0.00026 2.60409 R12 2.28459 -0.00001 0.00000 0.00002 0.00002 2.28460 R13 2.60863 -0.00002 0.00000 -0.00013 -0.00013 2.60850 R14 2.74733 -0.00001 0.00000 -0.00002 -0.00002 2.74731 R15 2.74855 -0.00002 0.00000 0.00004 0.00004 2.74860 R16 2.06868 -0.00001 0.00000 0.00006 0.00006 2.06874 R17 2.06961 0.00001 0.00000 -0.00041 -0.00041 2.06920 R18 2.06904 -0.00003 0.00000 -0.00006 -0.00006 2.06898 R19 2.07523 -0.00002 0.00000 0.00002 0.00002 2.07525 R20 2.06864 0.00000 0.00000 0.00000 0.00000 2.06863 R21 2.06738 0.00000 0.00000 -0.00005 -0.00005 2.06733 A1 1.81115 -0.00012 0.00000 -0.00011 -0.00011 1.81105 A2 2.19891 0.00005 0.00000 0.00018 0.00018 2.19909 A3 2.26678 0.00007 0.00000 0.00003 0.00003 2.26681 A4 2.09421 0.00001 0.00000 0.00009 0.00009 2.09430 A5 2.14828 -0.00003 0.00000 -0.00036 -0.00036 2.14792 A6 1.98627 0.00003 0.00000 0.00024 0.00024 1.98651 A7 2.13998 -0.00002 0.00000 -0.00016 -0.00016 2.13982 A8 2.11489 0.00003 0.00000 0.00003 0.00003 2.11492 A9 1.96866 -0.00001 0.00000 0.00000 0.00000 1.96866 A10 1.80179 -0.00009 0.00000 -0.00012 -0.00012 1.80167 A11 2.27670 0.00004 0.00000 -0.00004 -0.00004 2.27666 A12 2.19927 0.00004 0.00000 0.00017 0.00017 2.19944 A13 2.24114 -0.00003 0.00000 0.00060 0.00060 2.24174 A14 1.91325 0.00000 0.00000 -0.00052 -0.00052 1.91273 A15 2.12858 0.00003 0.00000 -0.00008 -0.00008 2.12850 A16 2.27460 0.00000 0.00000 -0.00043 -0.00043 2.27416 A17 1.87344 0.00002 0.00000 0.00037 0.00037 1.87381 A18 2.13421 -0.00001 0.00000 0.00007 0.00007 2.13428 A19 2.03569 -0.00002 0.00000 -0.00094 -0.00094 2.03474 A20 2.02992 -0.00003 0.00000 -0.00032 -0.00032 2.02960 A21 1.89342 -0.00003 0.00000 0.00400 0.00400 1.89742 A22 1.92727 0.00005 0.00000 -0.00262 -0.00262 1.92464 A23 1.79155 -0.00001 0.00000 -0.00138 -0.00139 1.79017 A24 1.93432 0.00000 0.00000 -0.00019 -0.00019 1.93413 A25 1.95515 0.00001 0.00000 0.00015 0.00015 1.95530 A26 1.95638 -0.00002 0.00000 0.00007 0.00007 1.95645 A27 1.87907 0.00000 0.00000 -0.00023 -0.00023 1.87884 A28 1.92952 0.00000 0.00000 0.00009 0.00009 1.92960 A29 1.79354 -0.00001 0.00000 -0.00010 -0.00010 1.79343 A30 1.94089 0.00000 0.00000 -0.00011 -0.00011 1.94079 A31 1.95503 0.00001 0.00000 0.00024 0.00024 1.95528 A32 1.95889 0.00000 0.00000 0.00010 0.00010 1.95899 D1 -2.36611 -0.00001 0.00000 -0.00035 -0.00035 -2.36646 D2 1.14574 -0.00003 0.00000 -0.00028 -0.00028 1.14547 D3 0.66428 0.00001 0.00000 0.00061 0.00061 0.66488 D4 -2.10706 -0.00002 0.00000 0.00068 0.00068 -2.10638 D5 0.35295 -0.00002 0.00000 0.00019 0.00019 0.35314 D6 -2.67988 0.00001 0.00000 0.00008 0.00008 -2.67980 D7 -2.67137 -0.00004 0.00000 -0.00083 -0.00083 -2.67220 D8 0.57899 0.00000 0.00000 -0.00094 -0.00094 0.57805 D9 0.19188 0.00001 0.00000 0.00330 0.00330 0.19518 D10 -2.99634 0.00003 0.00000 0.00342 0.00342 -2.99292 D11 -2.60008 -0.00001 0.00000 0.00339 0.00339 -2.59669 D12 0.49488 0.00001 0.00000 0.00351 0.00351 0.49839 D13 1.04402 0.00001 0.00000 -0.00003 -0.00003 1.04398 D14 -2.19988 -0.00002 0.00000 0.00006 0.00006 -2.19982 D15 -2.48813 0.00004 0.00000 -0.00047 -0.00047 -2.48861 D16 0.55116 0.00001 0.00000 -0.00039 -0.00039 0.55077 D17 2.50596 -0.00002 0.00000 -0.01318 -0.01318 2.49278 D18 -0.65795 -0.00003 0.00000 -0.01290 -0.01290 -0.67086 D19 -0.99091 0.00000 0.00000 -0.01362 -0.01362 -1.00453 D20 2.12836 -0.00001 0.00000 -0.01334 -0.01334 2.11502 D21 3.11419 0.00001 0.00000 0.00301 0.00301 3.11721 D22 -0.04801 0.00001 0.00000 0.00328 0.00328 -0.04473 D23 2.98398 0.00000 0.00000 -0.00017 -0.00017 2.98381 D24 -0.19966 0.00002 0.00000 -0.00008 -0.00008 -0.19974 D25 -1.31696 0.00001 0.00000 0.05996 0.05997 -1.25699 D26 0.80604 0.00002 0.00000 0.06066 0.06066 0.86670 D27 2.89453 0.00001 0.00000 0.05874 0.05874 2.95327 D28 -1.31980 -0.00001 0.00000 -0.00053 -0.00053 -1.32033 D29 0.80347 -0.00001 0.00000 -0.00075 -0.00075 0.80272 D30 2.89708 -0.00001 0.00000 -0.00066 -0.00066 2.89642 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.088042 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-1.545972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019593 0.096699 -0.333943 2 6 0 -0.018255 0.973556 -0.840967 3 6 0 -1.857040 1.938214 -1.205154 4 6 0 -2.160512 0.884137 -0.298441 5 1 0 0.675054 0.624416 -1.613706 6 1 0 -1.627799 1.760463 -2.261399 7 1 0 -3.037607 0.816940 0.325035 8 1 0 -0.901871 -0.955636 -0.145556 9 6 0 -2.294817 3.332311 -0.937932 10 6 0 0.458534 2.169271 -0.104515 11 8 0 -1.704783 4.362386 -1.166877 12 8 0 0.266913 2.511122 1.039165 13 8 0 -3.555489 3.322133 -0.381554 14 8 0 1.273261 2.882540 -0.960588 15 6 0 -4.121229 4.613985 -0.028521 16 1 0 -3.595198 4.999324 0.850817 17 1 0 -4.033801 5.309203 -0.869945 18 1 0 -5.164049 4.364835 0.193218 19 6 0 1.687180 4.200990 -0.506811 20 1 0 0.829663 4.877250 -0.622248 21 1 0 2.022689 4.161359 0.534426 22 1 0 2.500771 4.448862 -1.194872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424300 0.000000 3 C 2.202613 2.108157 0.000000 4 C 1.386728 2.211695 1.423131 0.000000 5 H 2.188175 1.095309 2.881749 3.136529 0.000000 6 H 2.617845 2.286369 1.095353 2.214708 2.648253 7 H 2.241736 3.240459 2.234385 1.078209 4.192808 8 H 1.075526 2.232970 3.226370 2.234349 2.671839 9 C 3.529899 3.279613 1.485451 2.533879 4.075476 10 C 2.555984 1.483046 2.574233 2.923795 2.170510 11 O 4.399927 3.799311 2.429251 3.613875 4.453729 12 O 3.061040 2.445471 3.142669 3.213824 3.280848 13 O 4.103225 4.270702 2.340572 2.810105 5.166562 14 O 3.662073 2.307931 3.278772 4.027760 2.425600 15 C 5.488105 5.545015 3.697400 4.222444 6.436909 16 H 5.663315 5.644773 4.076593 4.507093 6.591566 17 H 6.045076 5.909593 4.026688 4.839115 6.683840 18 H 5.972554 6.248961 4.333618 4.623659 7.165950 19 C 4.919523 3.665583 4.262549 5.084256 3.878337 20 H 5.133863 4.000705 4.024436 4.999095 4.369610 21 H 5.150826 4.027313 4.798000 5.378942 4.352075 22 H 5.663523 4.306797 5.029311 5.936195 4.258527 6 7 8 9 10 6 H 0.000000 7 H 3.093127 0.000000 8 H 3.518658 2.815112 0.000000 9 C 2.160367 2.910999 4.577625 0.000000 10 C 3.028540 3.773105 3.408436 3.102932 0.000000 11 O 2.823811 4.070923 5.474407 1.208971 3.258574 12 O 3.879065 3.781546 3.845521 3.338521 1.208961 13 O 3.112654 2.653952 5.039513 1.378025 4.185477 14 O 3.371545 4.950062 4.486321 3.596385 1.380360 15 C 4.398355 3.964440 6.434178 2.409460 5.191977 16 H 4.903751 4.252022 6.611227 2.769394 5.035335 17 H 4.507609 4.754030 7.041444 2.633778 5.534088 18 H 5.031199 4.138440 6.825566 3.252399 6.043392 19 C 4.474800 5.870892 5.781391 4.098385 2.408172 20 H 4.294217 5.686761 6.103115 3.499839 2.781894 21 H 5.187196 6.069232 5.932880 4.636379 2.612133 22 H 5.040840 6.795191 6.472066 4.930555 3.249022 11 12 13 14 15 11 O 0.000000 12 O 3.490184 0.000000 13 O 2.263619 4.157756 0.000000 14 O 3.331853 2.269295 4.883169 0.000000 15 C 2.682978 4.981744 1.453814 5.741704 0.000000 16 H 2.837331 4.598100 2.081655 5.609265 1.094729 17 H 2.531592 5.474496 2.101370 5.836250 1.094974 18 H 3.717040 5.800623 2.001264 6.705775 1.094859 19 C 3.459356 2.694968 5.317297 1.454494 5.842682 20 H 2.642938 2.945428 4.658957 2.071261 4.993311 21 H 4.102303 2.461867 5.714839 2.105253 6.186235 22 H 4.206536 3.706195 6.213637 2.003755 6.725959 16 17 18 19 20 16 H 0.000000 17 H 1.802616 0.000000 18 H 1.815574 1.816482 0.000000 19 C 5.512168 5.838632 6.888847 0.000000 20 H 4.665214 4.888888 6.070596 1.098175 0.000000 21 H 5.688843 6.322252 7.197709 1.094674 1.809338 22 H 6.453579 6.598969 7.789950 1.093984 1.817695 21 22 21 H 0.000000 22 H 1.817056 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 -0.818337 2.489378 0.089282 2 6 0 -1.525094 1.353365 -0.399182 3 6 0 0.513762 0.950795 -0.753202 4 6 0 0.500519 2.063223 0.134284 5 1 0 -2.288217 1.475363 -1.175367 6 1 0 0.244821 1.036890 -1.811530 7 1 0 1.320445 2.390131 0.753467 8 1 0 -1.233420 3.466774 0.260045 9 6 0 1.332800 -0.254163 -0.463691 10 6 0 -1.639824 0.084109 0.359272 11 8 0 1.063577 -1.414055 -0.672927 12 8 0 -1.359962 -0.168432 1.507960 13 8 0 2.536635 0.127046 0.088046 14 8 0 -2.214217 -0.847738 -0.481636 15 6 0 3.448773 -0.941770 0.461161 16 1 0 3.054073 -1.446511 1.348786 17 1 0 3.565878 -1.647354 -0.367938 18 1 0 4.375867 -0.400017 0.674978 19 6 0 -2.233051 -2.221418 -0.003932 20 1 0 -1.217344 -2.625044 -0.110762 21 1 0 -2.567465 -2.261641 1.037635 22 1 0 -2.940189 -2.704272 -0.684819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920780 0.7580085 0.5534376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5993339350 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000406 -0.000698 Ang= 0.09 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) = -0.151341835823 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072570 -0.000032875 0.000047864 2 6 0.000064407 0.000038030 -0.000022323 3 6 -0.000003952 -0.000028434 -0.000007250 4 6 -0.000006394 0.000002965 -0.000007690 5 1 0.000003438 0.000007604 -0.000003107 6 1 -0.000000168 0.000005294 -0.000002982 7 1 0.000006320 0.000004771 -0.000003764 8 1 -0.000004547 -0.000004780 -0.000013991 9 6 -0.000008831 -0.000013430 0.000002271 10 6 0.000010956 0.000005504 0.000004333 11 8 -0.000022059 0.000014289 0.000002918 12 8 0.000000446 -0.000003248 0.000009037 13 8 -0.000002094 0.000016559 -0.000003069 14 8 0.000007284 -0.000010648 0.000003789 15 6 0.000030919 0.000008379 -0.000004923 16 1 -0.000006008 0.000004636 -0.000000387 17 1 0.000012759 -0.000020747 0.000007612 18 1 -0.000014639 -0.000007851 0.000003997 19 6 0.000011443 0.000003260 -0.000005974 20 1 -0.000009134 0.000005309 -0.000008876 21 1 -0.000000468 -0.000000434 -0.000000151 22 1 0.000002893 0.000005846 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072570 RMS 0.000017543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000103032 RMS 0.000020361 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 27 29 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14739 0.00023 0.00129 0.00173 0.00647 Eigenvalues --- 0.01234 0.01432 0.01532 0.02250 0.02881 Eigenvalues --- 0.03607 0.04897 0.05212 0.06012 0.06020 Eigenvalues --- 0.06032 0.06052 0.07401 0.08852 0.09065 Eigenvalues --- 0.09655 0.09857 0.11349 0.11398 0.12727 Eigenvalues --- 0.13428 0.13796 0.14198 0.14341 0.14417 Eigenvalues --- 0.14757 0.14905 0.16245 0.17187 0.18052 Eigenvalues --- 0.18850 0.21540 0.21877 0.25204 0.25861 Eigenvalues --- 0.25892 0.26270 0.26297 0.26867 0.27093 Eigenvalues --- 0.27672 0.27695 0.28469 0.31490 0.36122 Eigenvalues --- 0.36539 0.39633 0.40904 0.50121 0.50899 Eigenvalues --- 0.52386 0.56714 0.83165 0.91250 0.91597 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37414 0.34061 0.33487 -0.31919 0.30815 A10 A11 A3 R6 D10 1 -0.30121 0.17693 0.17358 0.17303 -0.16871 RFO step: Lambda0=6.162874877D-09 Lambda=-4.90329379D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543740 RMS(Int)= 0.00002481 Iteration 2 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69154 0.00010 0.00000 0.00020 0.00020 2.69173 R2 2.62054 0.00000 0.00000 -0.00004 -0.00004 2.62049 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06983 0.00000 0.00000 0.00002 0.00002 2.06986 R5 2.80255 0.00001 0.00000 0.00001 0.00001 2.80256 R6 2.68933 -0.00002 0.00000 -0.00001 -0.00001 2.68932 R7 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06991 R8 2.80710 0.00001 0.00000 -0.00003 -0.00003 2.80707 R9 2.03752 -0.00001 0.00000 0.00000 0.00000 2.03752 R10 2.28462 0.00000 0.00000 0.00005 0.00005 2.28468 R11 2.60409 -0.00002 0.00000 -0.00004 -0.00004 2.60405 R12 2.28460 0.00001 0.00000 0.00000 0.00000 2.28460 R13 2.60850 0.00001 0.00000 0.00003 0.00003 2.60853 R14 2.74731 -0.00002 0.00000 -0.00001 -0.00001 2.74730 R15 2.74860 0.00001 0.00000 -0.00002 -0.00002 2.74858 R16 2.06874 0.00000 0.00000 -0.00003 -0.00003 2.06870 R17 2.06920 -0.00002 0.00000 0.00007 0.00007 2.06927 R18 2.06898 0.00002 0.00000 0.00004 0.00004 2.06903 R19 2.07525 0.00001 0.00000 -0.00001 -0.00001 2.07524 R20 2.06863 0.00000 0.00000 0.00003 0.00003 2.06867 R21 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 A1 1.81105 0.00006 0.00000 0.00003 0.00003 1.81108 A2 2.19909 -0.00003 0.00000 -0.00009 -0.00009 2.19900 A3 2.26681 -0.00003 0.00000 0.00003 0.00003 2.26684 A4 2.09430 -0.00001 0.00000 -0.00005 -0.00005 2.09425 A5 2.14792 0.00003 0.00000 0.00019 0.00019 2.14811 A6 1.98651 -0.00002 0.00000 -0.00010 -0.00010 1.98640 A7 2.13982 0.00002 0.00000 0.00009 0.00009 2.13991 A8 2.11492 -0.00004 0.00000 -0.00011 -0.00011 2.11481 A9 1.96866 0.00001 0.00000 0.00005 0.00005 1.96871 A10 1.80167 0.00005 0.00000 0.00004 0.00004 1.80171 A11 2.27666 -0.00002 0.00000 0.00003 0.00003 2.27670 A12 2.19944 -0.00003 0.00000 -0.00009 -0.00009 2.19935 A13 2.24174 0.00002 0.00000 -0.00015 -0.00015 2.24159 A14 1.91273 0.00001 0.00000 0.00023 0.00023 1.91296 A15 2.12850 -0.00003 0.00000 -0.00008 -0.00008 2.12842 A16 2.27416 0.00001 0.00000 0.00015 0.00015 2.27431 A17 1.87381 -0.00002 0.00000 -0.00016 -0.00016 1.87365 A18 2.13428 0.00001 0.00000 0.00001 0.00001 2.13429 A19 2.03474 -0.00004 0.00000 0.00009 0.00009 2.03484 A20 2.02960 0.00003 0.00000 0.00023 0.00023 2.02983 A21 1.89742 0.00002 0.00000 -0.00098 -0.00098 1.89644 A22 1.92464 -0.00003 0.00000 0.00065 0.00065 1.92529 A23 1.79017 0.00000 0.00000 0.00029 0.00029 1.79046 A24 1.93413 0.00000 0.00000 0.00005 0.00005 1.93419 A25 1.95530 0.00000 0.00000 -0.00003 -0.00003 1.95527 A26 1.95645 0.00001 0.00000 0.00002 0.00002 1.95647 A27 1.87884 -0.00001 0.00000 -0.00021 -0.00021 1.87863 A28 1.92960 0.00000 0.00000 0.00014 0.00014 1.92974 A29 1.79343 0.00001 0.00000 0.00017 0.00017 1.79361 A30 1.94079 0.00000 0.00000 0.00003 0.00003 1.94082 A31 1.95528 0.00000 0.00000 -0.00003 -0.00003 1.95525 A32 1.95899 0.00000 0.00000 -0.00009 -0.00009 1.95889 D1 -2.36646 0.00000 0.00000 0.00024 0.00024 -2.36621 D2 1.14547 0.00001 0.00000 0.00013 0.00013 1.14560 D3 0.66488 0.00000 0.00000 -0.00002 -0.00002 0.66487 D4 -2.10638 0.00000 0.00000 -0.00013 -0.00013 -2.10650 D5 0.35314 0.00001 0.00000 -0.00008 -0.00008 0.35306 D6 -2.67980 0.00000 0.00000 0.00015 0.00015 -2.67965 D7 -2.67220 0.00001 0.00000 0.00021 0.00021 -2.67199 D8 0.57805 0.00001 0.00000 0.00044 0.00044 0.57849 D9 0.19518 0.00000 0.00000 -0.00106 -0.00106 0.19412 D10 -2.99292 -0.00001 0.00000 -0.00109 -0.00109 -2.99401 D11 -2.59669 0.00000 0.00000 -0.00117 -0.00117 -2.59786 D12 0.49839 -0.00001 0.00000 -0.00120 -0.00120 0.49720 D13 1.04398 0.00000 0.00000 0.00011 0.00011 1.04409 D14 -2.19982 0.00001 0.00000 -0.00010 -0.00010 -2.19992 D15 -2.48861 -0.00001 0.00000 0.00021 0.00021 -2.48840 D16 0.55077 0.00000 0.00000 0.00000 0.00000 0.55078 D17 2.49278 0.00001 0.00000 0.00459 0.00459 2.49736 D18 -0.67086 0.00001 0.00000 0.00456 0.00456 -0.66630 D19 -1.00453 0.00000 0.00000 0.00469 0.00469 -0.99984 D20 2.11502 0.00001 0.00000 0.00466 0.00466 2.11968 D21 3.11721 -0.00001 0.00000 -0.00106 -0.00106 3.11615 D22 -0.04473 0.00000 0.00000 -0.00108 -0.00108 -0.04582 D23 2.98381 -0.00002 0.00000 -0.00022 -0.00022 2.98359 D24 -0.19974 -0.00002 0.00000 -0.00024 -0.00024 -0.19998 D25 -1.25699 0.00000 0.00000 -0.01527 -0.01527 -1.27226 D26 0.86670 -0.00001 0.00000 -0.01543 -0.01543 0.85126 D27 2.95327 -0.00001 0.00000 -0.01495 -0.01495 2.93832 D28 -1.32033 -0.00001 0.00000 -0.00340 -0.00340 -1.32372 D29 0.80272 -0.00001 0.00000 -0.00341 -0.00341 0.79932 D30 2.89642 0.00000 0.00000 -0.00335 -0.00335 2.89307 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.022148 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-2.420831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019808 0.097061 -0.333042 2 6 0 -0.018365 0.973975 -0.840055 3 6 0 -1.857393 1.937522 -1.206369 4 6 0 -2.161092 0.883999 -0.299097 5 1 0 0.675543 0.624494 -1.612121 6 1 0 -1.627302 1.759173 -2.262322 7 1 0 -3.038604 0.817032 0.323817 8 1 0 -0.901760 -0.955104 -0.143910 9 6 0 -2.295891 3.331599 -0.940301 10 6 0 0.457632 2.170488 -0.104381 11 8 0 -1.707809 4.361863 -1.173525 12 8 0 0.264523 2.513940 1.038569 13 8 0 -3.554489 3.321305 -0.379308 14 8 0 1.273779 2.882346 -0.960302 15 6 0 -4.119789 4.613152 -0.025582 16 1 0 -3.600738 4.991701 0.860804 17 1 0 -4.022081 5.312760 -0.862272 18 1 0 -5.165508 4.366380 0.184992 19 6 0 1.687398 4.201443 -0.508164 20 1 0 0.831186 4.878342 -0.629334 21 1 0 2.018194 4.164290 0.534691 22 1 0 2.504399 4.446602 -1.193157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424405 0.000000 3 C 2.202623 2.108230 0.000000 4 C 1.386705 2.211788 1.423126 0.000000 5 H 2.188251 1.095322 2.881743 3.136538 0.000000 6 H 2.617974 2.286494 1.095348 2.214749 2.648273 7 H 2.241731 3.240535 2.234328 1.078209 4.192829 8 H 1.075527 2.233014 3.226351 2.234345 2.671827 9 C 3.529786 3.279567 1.485437 2.533784 4.075436 10 C 2.556211 1.483049 2.574488 2.924155 2.170453 11 O 4.400943 3.800422 2.429174 3.614641 4.454286 12 O 3.061392 2.445556 3.142376 3.213979 3.281021 13 O 4.101524 4.269241 2.340730 2.808639 5.165829 14 O 3.662214 2.307808 3.279860 4.028514 2.425006 15 C 5.486301 5.543343 3.697525 4.221125 6.435970 16 H 5.660739 5.645213 4.079272 4.504572 6.593514 17 H 6.041295 5.903836 4.024488 4.836773 6.679055 18 H 5.973464 6.249177 4.333458 4.624699 7.165836 19 C 4.919917 3.665560 4.263611 5.085275 3.877775 20 H 5.135622 4.001277 4.026146 5.001755 4.368674 21 H 5.150220 4.026861 4.796870 5.377912 4.352203 22 H 5.663774 4.306757 5.031986 5.937869 4.257788 6 7 8 9 10 6 H 0.000000 7 H 3.093140 0.000000 8 H 3.518719 2.815198 0.000000 9 C 2.160387 2.910783 4.577517 0.000000 10 C 3.028669 3.773441 3.408642 3.103035 0.000000 11 O 2.822403 4.071716 5.475397 1.208999 3.261032 12 O 3.878731 3.781668 3.846133 3.337695 1.208960 13 O 3.114490 2.651774 5.037863 1.378002 4.182951 14 O 3.372395 4.950872 4.486145 3.597884 1.380377 15 C 4.400079 3.962521 6.432356 2.409501 5.188988 16 H 4.908930 4.246435 6.607452 2.775346 5.035989 17 H 4.508113 4.752431 7.038364 2.628844 5.524137 18 H 5.030484 4.140152 6.826853 3.251424 6.043622 19 C 4.475376 5.872097 5.781557 4.099996 2.408349 20 H 4.294185 5.690167 6.104738 3.502531 2.783449 21 H 5.186281 6.067932 5.932523 4.634684 2.611324 22 H 5.043445 6.797048 6.471574 4.934566 3.248905 11 12 13 14 15 11 O 0.000000 12 O 3.492603 0.000000 13 O 2.263574 4.152959 0.000000 14 O 3.335312 2.269319 4.882869 0.000000 15 C 2.683014 4.976073 1.453808 5.741078 0.000000 16 H 2.849274 4.594686 2.080922 5.614866 1.094711 17 H 2.521296 5.460912 2.101853 5.827748 1.095010 18 H 3.715005 5.800462 2.001499 6.706599 1.094881 19 C 3.463506 2.695297 5.316825 1.454485 5.841731 20 H 2.647526 2.948458 4.660582 2.071093 4.994697 21 H 4.103673 2.460267 5.709712 2.105359 6.179824 22 H 4.213106 3.705783 6.216009 2.003882 6.728360 16 17 18 19 20 16 H 0.000000 17 H 1.802664 0.000000 18 H 1.815558 1.816541 0.000000 19 C 5.519327 5.827398 6.889847 0.000000 20 H 4.677105 4.878235 6.073349 1.098168 0.000000 21 H 5.688880 6.305188 7.195047 1.094693 1.809367 22 H 6.464409 6.592014 7.793150 1.093987 1.817673 21 22 21 H 0.000000 22 H 1.817017 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 -0.816871 2.489642 0.089876 2 6 0 -1.524557 1.353792 -0.397930 3 6 0 0.513864 0.950925 -0.754542 4 6 0 0.501943 2.063247 0.133086 5 1 0 -2.288506 1.476130 -1.173267 6 1 0 0.243677 1.037112 -1.812539 7 1 0 1.322720 2.389776 0.751341 8 1 0 -1.231565 3.467117 0.261134 9 6 0 1.332929 -0.254221 -0.465966 10 6 0 -1.638857 0.084349 0.360281 11 8 0 1.064860 -1.413726 -0.678957 12 8 0 -1.356927 -0.169043 1.508276 13 8 0 2.535137 0.126055 0.089888 14 8 0 -2.215839 -0.846521 -0.479965 15 6 0 3.446302 -0.943288 0.463840 16 1 0 3.056286 -1.438814 1.358678 17 1 0 3.554127 -1.656329 -0.360170 18 1 0 4.377265 -0.403671 0.666042 19 6 0 -2.234905 -2.220568 -0.003355 20 1 0 -1.220537 -2.625948 -0.116045 21 1 0 -2.563812 -2.261178 1.039968 22 1 0 -2.946589 -2.701570 -0.680813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914818 0.7581093 0.5536285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5936781482 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000138 0.000230 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) = -0.151342093501 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009423 0.000008470 0.000007218 2 6 -0.000004134 0.000003767 -0.000003725 3 6 0.000002552 -0.000002991 -0.000006718 4 6 0.000013839 -0.000008917 0.000006863 5 1 -0.000000100 -0.000000432 0.000000596 6 1 -0.000000083 0.000002033 -0.000000663 7 1 -0.000001175 -0.000001808 -0.000001361 8 1 -0.000001927 -0.000000297 -0.000003903 9 6 0.000001908 -0.000001551 0.000000450 10 6 -0.000001558 -0.000000496 0.000005460 11 8 0.000002707 0.000002466 -0.000000445 12 8 0.000000230 -0.000000761 -0.000001048 13 8 0.000000313 0.000000452 0.000001850 14 8 -0.000002435 0.000001616 -0.000004823 15 6 0.000000585 0.000000184 -0.000001057 16 1 0.000000109 -0.000000189 0.000000123 17 1 0.000000725 -0.000000477 0.000000190 18 1 -0.000000088 -0.000000268 -0.000000269 19 6 0.000002097 -0.000000912 0.000000833 20 1 -0.000003760 0.000000818 -0.000000631 21 1 -0.000001050 0.000000385 0.000000237 22 1 0.000000667 -0.000001092 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013839 RMS 0.000003447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030809 RMS 0.000006498 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 27 29 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14739 0.00021 0.00124 0.00174 0.00647 Eigenvalues --- 0.01232 0.01419 0.01531 0.02247 0.02880 Eigenvalues --- 0.03606 0.04897 0.05211 0.06012 0.06020 Eigenvalues --- 0.06032 0.06052 0.07402 0.08852 0.09065 Eigenvalues --- 0.09657 0.09857 0.11349 0.11399 0.12729 Eigenvalues --- 0.13431 0.13797 0.14199 0.14341 0.14418 Eigenvalues --- 0.14763 0.14905 0.16247 0.17187 0.18050 Eigenvalues --- 0.18881 0.21540 0.21874 0.25208 0.25865 Eigenvalues --- 0.25892 0.26270 0.26297 0.26867 0.27094 Eigenvalues --- 0.27672 0.27694 0.28473 0.31504 0.36123 Eigenvalues --- 0.36540 0.39637 0.40904 0.50127 0.50893 Eigenvalues --- 0.52411 0.56745 0.83190 0.91249 0.91598 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37420 0.34074 0.33467 -0.31916 0.30820 A10 A11 A3 R6 D10 1 -0.30111 0.17688 0.17357 0.17302 -0.16885 RFO step: Lambda0=3.761316522D-09 Lambda=-2.25296131D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137406 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69173 0.00000 0.00000 -0.00003 -0.00003 2.69171 R2 2.62049 -0.00002 0.00000 -0.00001 -0.00001 2.62049 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06986 0.00000 0.00000 -0.00001 -0.00001 2.06985 R5 2.80256 0.00000 0.00000 0.00001 0.00001 2.80256 R6 2.68932 0.00001 0.00000 0.00001 0.00001 2.68933 R7 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28468 0.00000 0.00000 0.00001 0.00001 2.28469 R11 2.60405 0.00000 0.00000 -0.00001 -0.00001 2.60404 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 -0.00001 -0.00001 2.60853 R14 2.74730 0.00000 0.00000 0.00000 0.00000 2.74729 R15 2.74858 0.00000 0.00000 0.00001 0.00001 2.74859 R16 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R17 2.06927 0.00000 0.00000 0.00003 0.00003 2.06930 R18 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 R19 2.07524 0.00000 0.00000 0.00002 0.00002 2.07526 R20 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R21 2.06734 0.00000 0.00000 -0.00001 -0.00001 2.06733 A1 1.81108 -0.00003 0.00000 0.00000 0.00000 1.81108 A2 2.19900 0.00002 0.00000 0.00002 0.00002 2.19901 A3 2.26684 0.00001 0.00000 -0.00002 -0.00002 2.26682 A4 2.09425 0.00000 0.00000 0.00002 0.00002 2.09426 A5 2.14811 -0.00001 0.00000 -0.00003 -0.00003 2.14808 A6 1.98640 0.00001 0.00000 0.00002 0.00002 1.98642 A7 2.13991 0.00000 0.00000 0.00002 0.00002 2.13993 A8 2.11481 0.00001 0.00000 0.00003 0.00003 2.11483 A9 1.96871 0.00000 0.00000 -0.00002 -0.00002 1.96869 A10 1.80171 -0.00002 0.00000 0.00000 0.00000 1.80171 A11 2.27670 0.00001 0.00000 0.00000 0.00000 2.27669 A12 2.19935 0.00001 0.00000 0.00001 0.00001 2.19935 A13 2.24159 0.00000 0.00000 -0.00001 -0.00001 2.24158 A14 1.91296 0.00000 0.00000 0.00001 0.00001 1.91297 A15 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A16 2.27431 0.00000 0.00000 -0.00003 -0.00003 2.27429 A17 1.87365 0.00000 0.00000 0.00001 0.00001 1.87366 A18 2.13429 0.00000 0.00000 0.00002 0.00002 2.13431 A19 2.03484 0.00000 0.00000 0.00004 0.00004 2.03488 A20 2.02983 -0.00001 0.00000 0.00000 0.00000 2.02982 A21 1.89644 0.00000 0.00000 -0.00024 -0.00024 1.89620 A22 1.92529 0.00000 0.00000 0.00019 0.00019 1.92548 A23 1.79046 0.00000 0.00000 0.00005 0.00005 1.79051 A24 1.93419 0.00000 0.00000 0.00001 0.00001 1.93419 A25 1.95527 0.00000 0.00000 0.00001 0.00001 1.95528 A26 1.95647 0.00000 0.00000 -0.00002 -0.00002 1.95645 A27 1.87863 0.00000 0.00000 -0.00009 -0.00009 1.87853 A28 1.92974 0.00000 0.00000 0.00004 0.00004 1.92979 A29 1.79361 0.00000 0.00000 0.00003 0.00003 1.79364 A30 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A31 1.95525 0.00000 0.00000 0.00003 0.00003 1.95528 A32 1.95889 0.00000 0.00000 -0.00001 -0.00001 1.95888 D1 -2.36621 0.00000 0.00000 -0.00005 -0.00005 -2.36627 D2 1.14560 0.00000 0.00000 -0.00009 -0.00009 1.14551 D3 0.66487 0.00000 0.00000 -0.00008 -0.00008 0.66479 D4 -2.10650 -0.00001 0.00000 -0.00011 -0.00011 -2.10662 D5 0.35306 0.00000 0.00000 0.00001 0.00001 0.35307 D6 -2.67965 0.00000 0.00000 -0.00004 -0.00004 -2.67969 D7 -2.67199 0.00000 0.00000 0.00004 0.00004 -2.67195 D8 0.57849 0.00000 0.00000 -0.00002 -0.00002 0.57847 D9 0.19412 0.00000 0.00000 0.00043 0.00043 0.19455 D10 -2.99401 0.00001 0.00000 0.00046 0.00046 -2.99355 D11 -2.59786 0.00000 0.00000 0.00039 0.00039 -2.59746 D12 0.49720 0.00000 0.00000 0.00043 0.00043 0.49763 D13 1.04409 0.00000 0.00000 -0.00002 -0.00002 1.04407 D14 -2.19992 0.00000 0.00000 0.00003 0.00003 -2.19989 D15 -2.48840 0.00001 0.00000 0.00004 0.00004 -2.48836 D16 0.55078 0.00001 0.00000 0.00009 0.00009 0.55087 D17 2.49736 0.00000 0.00000 0.00005 0.00005 2.49741 D18 -0.66630 0.00000 0.00000 0.00001 0.00001 -0.66629 D19 -0.99984 0.00000 0.00000 0.00011 0.00011 -0.99973 D20 2.11968 0.00000 0.00000 0.00007 0.00007 2.11975 D21 3.11615 0.00000 0.00000 -0.00011 -0.00011 3.11604 D22 -0.04582 0.00000 0.00000 -0.00015 -0.00015 -0.04597 D23 2.98359 -0.00001 0.00000 -0.00015 -0.00015 2.98343 D24 -0.19998 0.00000 0.00000 -0.00012 -0.00012 -0.20010 D25 -1.27226 0.00000 0.00000 -0.00340 -0.00340 -1.27566 D26 0.85126 0.00000 0.00000 -0.00343 -0.00343 0.84784 D27 2.93832 0.00000 0.00000 -0.00333 -0.00333 2.93499 D28 -1.32372 0.00000 0.00000 -0.00083 -0.00083 -1.32455 D29 0.79932 0.00000 0.00000 -0.00087 -0.00087 0.79845 D30 2.89307 0.00000 0.00000 -0.00084 -0.00084 2.89223 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006548 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-9.384155D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019742 0.096939 -0.332876 2 6 0 -0.018297 0.973771 -0.839988 3 6 0 -1.857301 1.937380 -1.206276 4 6 0 -2.160988 0.883924 -0.298915 5 1 0 0.675591 0.624218 -1.612033 6 1 0 -1.627255 1.758973 -2.262230 7 1 0 -3.038484 0.817004 0.324028 8 1 0 -0.901753 -0.955227 -0.143706 9 6 0 -2.295667 3.331510 -0.940279 10 6 0 0.457689 2.170359 -0.104421 11 8 0 -1.707530 4.361711 -1.173679 12 8 0 0.264864 2.513698 1.038610 13 8 0 -3.554211 3.321373 -0.379173 14 8 0 1.273368 2.882457 -0.960585 15 6 0 -4.119356 4.613259 -0.025350 16 1 0 -3.602407 4.989910 0.863068 17 1 0 -4.018616 5.314071 -0.860689 18 1 0 -5.165905 4.367212 0.181904 19 6 0 1.686675 4.201706 -0.508594 20 1 0 0.830407 4.878440 -0.630395 21 1 0 2.016943 4.164904 0.534443 22 1 0 2.503997 4.446768 -1.193231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424390 0.000000 3 C 2.202625 2.108232 0.000000 4 C 1.386701 2.211776 1.423131 0.000000 5 H 2.188246 1.095319 2.881766 3.136544 0.000000 6 H 2.617983 2.286495 1.095348 2.214766 2.648307 7 H 2.241727 3.240531 2.234338 1.078210 4.192834 8 H 1.075527 2.233010 3.226344 2.234331 2.671824 9 C 3.529784 3.279543 1.485436 2.533805 4.075422 10 C 2.556181 1.483052 2.574401 2.924074 2.170468 11 O 4.400941 3.800394 2.429172 3.614670 4.454243 12 O 3.061357 2.445544 3.142489 3.214015 3.280967 13 O 4.101542 4.269223 2.340735 2.808678 5.165832 14 O 3.662168 2.307818 3.279423 4.028243 2.425153 15 C 5.486286 5.543301 3.697541 4.221136 6.435957 16 H 5.660531 5.645849 4.079893 4.504112 6.594443 17 H 6.040720 5.902642 4.024023 4.836588 6.677936 18 H 5.974186 6.249605 4.333358 4.625366 7.165982 19 C 4.919825 3.665558 4.263062 5.084895 3.877924 20 H 5.135593 4.001333 4.025574 5.001448 4.368751 21 H 5.149955 4.026735 4.796012 5.377214 4.352361 22 H 5.663741 4.306792 5.031711 5.937655 4.257976 6 7 8 9 10 6 H 0.000000 7 H 3.093154 0.000000 8 H 3.518718 2.815173 0.000000 9 C 2.160371 2.910840 4.577514 0.000000 10 C 3.028592 3.773376 3.408652 3.102886 0.000000 11 O 2.822345 4.071794 5.475394 1.209005 3.260906 12 O 3.878823 3.781734 3.846077 3.337835 1.208959 13 O 3.114507 2.651853 5.037884 1.377997 4.182781 14 O 3.371959 4.950595 4.486229 3.597231 1.380374 15 C 4.400130 3.962562 6.432341 2.409527 5.188772 16 H 4.909956 4.245199 6.606950 2.776675 5.036893 17 H 4.507954 4.752665 7.037968 2.627820 5.521972 18 H 5.029785 4.141267 6.827691 3.251190 6.044249 19 C 4.474854 5.871678 5.781614 4.099102 2.408346 20 H 4.293491 5.689860 6.104827 3.501622 2.783751 21 H 5.185563 6.067129 5.932488 4.633353 2.611060 22 H 5.043238 6.796790 6.471645 4.934020 3.248834 11 12 13 14 15 11 O 0.000000 12 O 3.492809 0.000000 13 O 2.263575 4.153045 0.000000 14 O 3.334570 2.269326 4.882233 0.000000 15 C 2.683065 4.976098 1.453805 5.740367 0.000000 16 H 2.851934 4.595458 2.080746 5.616071 1.094709 17 H 2.519140 5.458720 2.101994 5.824759 1.095024 18 H 3.714564 5.801958 2.001535 6.706266 1.094878 19 C 3.462452 2.695321 5.315884 1.454489 5.840625 20 H 2.646374 2.949139 4.659662 2.071035 4.993652 21 H 4.102209 2.459766 5.708239 2.105394 6.178071 22 H 4.212432 3.705616 6.215391 2.003907 6.727590 16 17 18 19 20 16 H 0.000000 17 H 1.802678 0.000000 18 H 1.815561 1.816540 0.000000 19 C 5.520608 5.823373 6.889270 0.000000 20 H 4.678964 4.873996 6.072639 1.098180 0.000000 21 H 5.689089 6.300393 7.194340 1.094695 1.809378 22 H 6.466184 6.588420 7.792607 1.093983 1.817698 21 22 21 H 0.000000 22 H 1.817010 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 -0.817408 2.489565 0.089801 2 6 0 -1.524916 1.353590 -0.397929 3 6 0 0.513559 0.951032 -0.754589 4 6 0 0.501473 2.063389 0.133000 5 1 0 -2.288938 1.475756 -1.173216 6 1 0 0.243319 1.037108 -1.812582 7 1 0 1.322219 2.390109 0.751198 8 1 0 -1.232235 3.466994 0.261007 9 6 0 1.332778 -0.254004 -0.465990 10 6 0 -1.638880 0.084142 0.360331 11 8 0 1.064861 -1.413546 -0.679006 12 8 0 -1.357135 -0.169030 1.508419 13 8 0 2.534934 0.126420 0.089865 14 8 0 -2.215204 -0.847043 -0.480012 15 6 0 3.446201 -0.942773 0.463986 16 1 0 3.057808 -1.435818 1.360895 17 1 0 3.551562 -1.657888 -0.358564 18 1 0 4.378074 -0.403458 0.662759 19 6 0 -2.233618 -2.221098 -0.003385 20 1 0 -1.219168 -2.626122 -0.116723 21 1 0 -2.561849 -2.261835 1.040148 22 1 0 -2.945581 -2.702317 -0.680390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913629 0.7582537 0.5536976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6014283876 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000005 -0.000103 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) = -0.151342103523 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010320 -0.000001120 0.000006773 2 6 0.000005609 0.000004275 -0.000002540 3 6 -0.000000888 -0.000002195 -0.000002033 4 6 0.000003951 -0.000000780 0.000000388 5 1 0.000000563 0.000000698 0.000000060 6 1 -0.000000158 -0.000000190 0.000000017 7 1 0.000000075 0.000000165 -0.000000693 8 1 -0.000000465 -0.000000875 -0.000003180 9 6 0.000000000 -0.000001554 0.000000862 10 6 0.000000301 0.000001077 0.000000228 11 8 0.000001604 0.000000993 0.000000289 12 8 -0.000000045 -0.000000181 0.000000508 13 8 0.000003227 -0.000000746 -0.000000964 14 8 0.000000851 -0.000000478 -0.000000706 15 6 -0.000001201 0.000000312 0.000000757 16 1 -0.000000339 0.000000053 -0.000000042 17 1 0.000000206 -0.000001152 -0.000000194 18 1 -0.000001263 0.000001489 0.000000926 19 6 -0.000000397 0.000000385 -0.000000168 20 1 -0.000001257 -0.000000056 -0.000000690 21 1 -0.000000088 0.000000320 0.000000286 22 1 0.000000034 -0.000000441 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010320 RMS 0.000002064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008399 RMS 0.000002008 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 27 29 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14728 0.00030 0.00123 0.00173 0.00639 Eigenvalues --- 0.01226 0.01404 0.01530 0.02241 0.02879 Eigenvalues --- 0.03605 0.04896 0.05207 0.06013 0.06020 Eigenvalues --- 0.06032 0.06052 0.07403 0.08852 0.09066 Eigenvalues --- 0.09658 0.09858 0.11348 0.11399 0.12730 Eigenvalues --- 0.13434 0.13798 0.14200 0.14341 0.14418 Eigenvalues --- 0.14767 0.14904 0.16247 0.17187 0.18049 Eigenvalues --- 0.18908 0.21541 0.21868 0.25206 0.25868 Eigenvalues --- 0.25892 0.26270 0.26297 0.26868 0.27094 Eigenvalues --- 0.27672 0.27694 0.28476 0.31502 0.36124 Eigenvalues --- 0.36540 0.39640 0.40904 0.50134 0.50886 Eigenvalues --- 0.52435 0.56779 0.83214 0.91248 0.91598 Eigenvectors required to have negative eigenvalues: D2 D13 D4 A1 D14 1 0.37421 0.34087 0.33452 -0.31915 0.30849 A10 A11 A3 R6 D10 1 -0.30088 0.17677 0.17355 0.17297 -0.16851 RFO step: Lambda0=1.263364829D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025098 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69171 0.00001 0.00000 0.00002 0.00002 2.69173 R2 2.62049 -0.00001 0.00000 -0.00001 -0.00001 2.62048 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.80256 0.00000 0.00000 0.00000 0.00000 2.80256 R6 2.68933 0.00000 0.00000 0.00000 0.00000 2.68933 R7 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28469 0.00000 0.00000 0.00000 0.00000 2.28469 R11 2.60404 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74729 0.00000 0.00000 0.00000 0.00000 2.74730 R15 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R16 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R17 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R18 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R19 2.07526 0.00000 0.00000 0.00001 0.00001 2.07527 R20 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R21 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A1 1.81108 -0.00001 0.00000 0.00000 0.00000 1.81108 A2 2.19901 0.00000 0.00000 -0.00001 -0.00001 2.19900 A3 2.26682 0.00000 0.00000 0.00001 0.00001 2.26683 A4 2.09426 0.00000 0.00000 0.00000 0.00000 2.09427 A5 2.14808 0.00000 0.00000 0.00002 0.00002 2.14810 A6 1.98642 0.00000 0.00000 -0.00001 -0.00001 1.98642 A7 2.13993 0.00000 0.00000 0.00000 0.00000 2.13992 A8 2.11483 0.00000 0.00000 -0.00002 -0.00002 2.11481 A9 1.96869 0.00000 0.00000 0.00002 0.00002 1.96870 A10 1.80171 0.00000 0.00000 0.00000 0.00000 1.80171 A11 2.27669 0.00000 0.00000 0.00000 0.00000 2.27670 A12 2.19935 0.00000 0.00000 -0.00001 -0.00001 2.19935 A13 2.24158 0.00000 0.00000 0.00000 0.00000 2.24158 A14 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A15 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A16 2.27429 0.00000 0.00000 0.00000 0.00000 2.27429 A17 1.87366 0.00000 0.00000 -0.00001 -0.00001 1.87365 A18 2.13431 0.00000 0.00000 0.00001 0.00001 2.13432 A19 2.03488 0.00000 0.00000 0.00001 0.00001 2.03488 A20 2.02982 0.00000 0.00000 0.00000 0.00000 2.02983 A21 1.89620 0.00000 0.00000 0.00000 0.00000 1.89619 A22 1.92548 0.00000 0.00000 -0.00001 -0.00001 1.92547 A23 1.79051 0.00000 0.00000 0.00001 0.00001 1.79052 A24 1.93419 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.95528 0.00000 0.00000 -0.00001 -0.00001 1.95527 A26 1.95645 0.00000 0.00000 0.00000 0.00000 1.95645 A27 1.87853 0.00000 0.00000 -0.00003 -0.00003 1.87850 A28 1.92979 0.00000 0.00000 0.00001 0.00001 1.92980 A29 1.79364 0.00000 0.00000 0.00001 0.00001 1.79364 A30 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A31 1.95528 0.00000 0.00000 0.00000 0.00000 1.95528 A32 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 D1 -2.36627 0.00000 0.00000 0.00001 0.00001 -2.36626 D2 1.14551 0.00000 0.00000 -0.00003 -0.00003 1.14548 D3 0.66479 0.00000 0.00000 -0.00002 -0.00002 0.66477 D4 -2.10662 0.00000 0.00000 -0.00006 -0.00006 -2.10668 D5 0.35307 0.00000 0.00000 -0.00002 -0.00002 0.35306 D6 -2.67969 0.00000 0.00000 0.00000 0.00000 -2.67969 D7 -2.67195 0.00000 0.00000 0.00002 0.00002 -2.67193 D8 0.57847 0.00000 0.00000 0.00003 0.00003 0.57850 D9 0.19455 0.00000 0.00000 0.00010 0.00010 0.19465 D10 -2.99355 0.00000 0.00000 0.00013 0.00013 -2.99342 D11 -2.59746 0.00000 0.00000 0.00006 0.00006 -2.59740 D12 0.49763 0.00000 0.00000 0.00009 0.00009 0.49772 D13 1.04407 0.00000 0.00000 0.00004 0.00004 1.04411 D14 -2.19989 0.00000 0.00000 0.00003 0.00003 -2.19987 D15 -2.48836 0.00000 0.00000 0.00004 0.00004 -2.48832 D16 0.55087 0.00000 0.00000 0.00002 0.00002 0.55089 D17 2.49741 0.00000 0.00000 0.00007 0.00007 2.49748 D18 -0.66629 0.00000 0.00000 0.00009 0.00009 -0.66621 D19 -0.99973 0.00000 0.00000 0.00006 0.00006 -0.99967 D20 2.11975 0.00000 0.00000 0.00008 0.00008 2.11984 D21 3.11604 0.00000 0.00000 0.00000 0.00000 3.11604 D22 -0.04597 0.00000 0.00000 0.00002 0.00002 -0.04595 D23 2.98343 0.00000 0.00000 -0.00025 -0.00025 2.98318 D24 -0.20010 0.00000 0.00000 -0.00023 -0.00023 -0.20033 D25 -1.27566 0.00000 0.00000 -0.00005 -0.00005 -1.27571 D26 0.84784 0.00000 0.00000 -0.00005 -0.00005 0.84778 D27 2.93499 0.00000 0.00000 -0.00005 -0.00005 2.93494 D28 -1.32455 0.00000 0.00000 -0.00016 -0.00016 -1.32471 D29 0.79845 0.00000 0.00000 -0.00016 -0.00016 0.79829 D30 2.89223 0.00000 0.00000 -0.00015 -0.00015 2.89207 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.696518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4231 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4854 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0782 -DE/DX = 0.0 ! ! R10 R(9,11) 1.209 -DE/DX = 0.0 ! ! R11 R(9,13) 1.378 -DE/DX = 0.0 ! ! R12 R(10,12) 1.209 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3804 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4538 -DE/DX = 0.0 ! ! R15 R(14,19) 1.4545 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R17 R(15,17) 1.095 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0949 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0947 -DE/DX = 0.0 ! ! R21 R(19,22) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.7675 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.9942 -DE/DX = 0.0 ! ! A3 A(4,1,8) 129.8793 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9925 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.0759 -DE/DX = 0.0 ! ! A6 A(5,2,10) 113.8137 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.6088 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.1709 -DE/DX = 0.0 ! ! A9 A(6,3,9) 112.7974 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.2303 -DE/DX = 0.0 ! ! A11 A(1,4,7) 130.4449 -DE/DX = 0.0 ! ! A12 A(3,4,7) 126.0137 -DE/DX = 0.0 ! ! A13 A(3,9,11) 128.4331 -DE/DX = 0.0 ! ! A14 A(3,9,13) 109.6053 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.9494 -DE/DX = 0.0 ! ! A16 A(2,10,12) 130.307 -DE/DX = 0.0 ! ! A17 A(2,10,14) 107.3527 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.2869 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.5898 -DE/DX = 0.0 ! ! A20 A(10,14,19) 116.3003 -DE/DX = 0.0 ! ! A21 A(13,15,16) 108.6441 -DE/DX = 0.0 ! ! A22 A(13,15,17) 110.3219 -DE/DX = 0.0 ! ! A23 A(13,15,18) 102.5886 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.8211 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0291 -DE/DX = 0.0 ! ! A26 A(17,15,18) 112.0963 -DE/DX = 0.0 ! ! A27 A(14,19,20) 107.6321 -DE/DX = 0.0 ! ! A28 A(14,19,21) 110.5687 -DE/DX = 0.0 ! ! A29 A(14,19,22) 102.7678 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.2006 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.0291 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.2358 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -135.577 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 65.6332 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 38.0896 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) -120.7002 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.2295 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -153.535 -DE/DX = 0.0 ! ! D7 D(8,1,4,3) -153.0916 -DE/DX = 0.0 ! ! D8 D(8,1,4,7) 33.1438 -DE/DX = 0.0 ! ! D9 D(1,2,10,12) 11.1469 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) -171.5175 -DE/DX = 0.0 ! ! D11 D(5,2,10,12) -148.8237 -DE/DX = 0.0 ! ! D12 D(5,2,10,14) 28.5119 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 59.8206 -DE/DX = 0.0 ! ! D14 D(6,3,4,7) -126.0447 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -142.5725 -DE/DX = 0.0 ! ! D16 D(9,3,4,7) 31.5623 -DE/DX = 0.0 ! ! D17 D(4,3,9,11) 143.0911 -DE/DX = 0.0 ! ! D18 D(4,3,9,13) -38.1758 -DE/DX = 0.0 ! ! D19 D(6,3,9,11) -57.2802 -DE/DX = 0.0 ! ! D20 D(6,3,9,13) 121.453 -DE/DX = 0.0 ! ! D21 D(3,9,13,15) 178.5359 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -2.6336 -DE/DX = 0.0 ! ! D23 D(2,10,14,19) 170.9382 -DE/DX = 0.0 ! ! D24 D(12,10,14,19) -11.4651 -DE/DX = 0.0 ! ! D25 D(9,13,15,16) -73.09 -DE/DX = 0.0 ! ! D26 D(9,13,15,17) 48.5775 -DE/DX = 0.0 ! ! D27 D(9,13,15,18) 168.1627 -DE/DX = 0.0 ! ! D28 D(10,14,19,20) -75.8913 -DE/DX = 0.0 ! ! D29 D(10,14,19,21) 45.7477 -DE/DX = 0.0 ! ! D30 D(10,14,19,22) 165.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019742 0.096939 -0.332876 2 6 0 -0.018297 0.973771 -0.839988 3 6 0 -1.857301 1.937380 -1.206276 4 6 0 -2.160988 0.883924 -0.298915 5 1 0 0.675591 0.624218 -1.612033 6 1 0 -1.627255 1.758973 -2.262230 7 1 0 -3.038484 0.817004 0.324028 8 1 0 -0.901753 -0.955227 -0.143706 9 6 0 -2.295667 3.331510 -0.940279 10 6 0 0.457689 2.170359 -0.104421 11 8 0 -1.707530 4.361711 -1.173679 12 8 0 0.264864 2.513698 1.038610 13 8 0 -3.554211 3.321373 -0.379173 14 8 0 1.273368 2.882457 -0.960585 15 6 0 -4.119356 4.613259 -0.025350 16 1 0 -3.602407 4.989910 0.863068 17 1 0 -4.018616 5.314071 -0.860689 18 1 0 -5.165905 4.367212 0.181904 19 6 0 1.686675 4.201706 -0.508594 20 1 0 0.830407 4.878440 -0.630395 21 1 0 2.016943 4.164904 0.534443 22 1 0 2.503997 4.446768 -1.193231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424390 0.000000 3 C 2.202625 2.108232 0.000000 4 C 1.386701 2.211776 1.423131 0.000000 5 H 2.188246 1.095319 2.881766 3.136544 0.000000 6 H 2.617983 2.286495 1.095348 2.214766 2.648307 7 H 2.241727 3.240531 2.234338 1.078210 4.192834 8 H 1.075527 2.233010 3.226344 2.234331 2.671824 9 C 3.529784 3.279543 1.485436 2.533805 4.075422 10 C 2.556181 1.483052 2.574401 2.924074 2.170468 11 O 4.400941 3.800394 2.429172 3.614670 4.454243 12 O 3.061357 2.445544 3.142489 3.214015 3.280967 13 O 4.101542 4.269223 2.340735 2.808678 5.165832 14 O 3.662168 2.307818 3.279423 4.028243 2.425153 15 C 5.486286 5.543301 3.697541 4.221136 6.435957 16 H 5.660531 5.645849 4.079893 4.504112 6.594443 17 H 6.040720 5.902642 4.024023 4.836588 6.677936 18 H 5.974186 6.249605 4.333358 4.625366 7.165982 19 C 4.919825 3.665558 4.263062 5.084895 3.877924 20 H 5.135593 4.001333 4.025574 5.001448 4.368751 21 H 5.149955 4.026735 4.796012 5.377214 4.352361 22 H 5.663741 4.306792 5.031711 5.937655 4.257976 6 7 8 9 10 6 H 0.000000 7 H 3.093154 0.000000 8 H 3.518718 2.815173 0.000000 9 C 2.160371 2.910840 4.577514 0.000000 10 C 3.028592 3.773376 3.408652 3.102886 0.000000 11 O 2.822345 4.071794 5.475394 1.209005 3.260906 12 O 3.878823 3.781734 3.846077 3.337835 1.208959 13 O 3.114507 2.651853 5.037884 1.377997 4.182781 14 O 3.371959 4.950595 4.486229 3.597231 1.380374 15 C 4.400130 3.962562 6.432341 2.409527 5.188772 16 H 4.909956 4.245199 6.606950 2.776675 5.036893 17 H 4.507954 4.752665 7.037968 2.627820 5.521972 18 H 5.029785 4.141267 6.827691 3.251190 6.044249 19 C 4.474854 5.871678 5.781614 4.099102 2.408346 20 H 4.293491 5.689860 6.104827 3.501622 2.783751 21 H 5.185563 6.067129 5.932488 4.633353 2.611060 22 H 5.043238 6.796790 6.471645 4.934020 3.248834 11 12 13 14 15 11 O 0.000000 12 O 3.492809 0.000000 13 O 2.263575 4.153045 0.000000 14 O 3.334570 2.269326 4.882233 0.000000 15 C 2.683065 4.976098 1.453805 5.740367 0.000000 16 H 2.851934 4.595458 2.080746 5.616071 1.094709 17 H 2.519140 5.458720 2.101994 5.824759 1.095024 18 H 3.714564 5.801958 2.001535 6.706266 1.094878 19 C 3.462452 2.695321 5.315884 1.454489 5.840625 20 H 2.646374 2.949139 4.659662 2.071035 4.993652 21 H 4.102209 2.459766 5.708239 2.105394 6.178071 22 H 4.212432 3.705616 6.215391 2.003907 6.727590 16 17 18 19 20 16 H 0.000000 17 H 1.802678 0.000000 18 H 1.815561 1.816540 0.000000 19 C 5.520608 5.823373 6.889270 0.000000 20 H 4.678964 4.873996 6.072639 1.098180 0.000000 21 H 5.689089 6.300393 7.194340 1.094695 1.809378 22 H 6.466184 6.588420 7.792607 1.093983 1.817698 21 22 21 H 0.000000 22 H 1.817010 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 -0.817408 2.489565 0.089801 2 6 0 -1.524916 1.353590 -0.397929 3 6 0 0.513559 0.951032 -0.754589 4 6 0 0.501473 2.063389 0.133000 5 1 0 -2.288938 1.475756 -1.173216 6 1 0 0.243319 1.037108 -1.812582 7 1 0 1.322219 2.390109 0.751198 8 1 0 -1.232235 3.466994 0.261007 9 6 0 1.332778 -0.254004 -0.465990 10 6 0 -1.638880 0.084142 0.360331 11 8 0 1.064861 -1.413546 -0.679006 12 8 0 -1.357135 -0.169030 1.508419 13 8 0 2.534934 0.126420 0.089865 14 8 0 -2.215204 -0.847043 -0.480012 15 6 0 3.446201 -0.942773 0.463986 16 1 0 3.057808 -1.435818 1.360895 17 1 0 3.551562 -1.657888 -0.358564 18 1 0 4.378074 -0.403458 0.662759 19 6 0 -2.233618 -2.221098 -0.003385 20 1 0 -1.219168 -2.626122 -0.116723 21 1 0 -2.561849 -2.261835 1.040148 22 1 0 -2.945581 -2.702317 -0.680390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913629 0.7582537 0.5536976 ********************************************************************** 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 -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52636 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48257 -0.47606 -0.42242 -0.41868 -0.41204 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02727 0.03625 0.04653 Alpha virt. eigenvalues -- 0.05185 0.10603 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16773 0.17499 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19162 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20169 0.20248 0.20524 0.20594 0.21702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 1 1 C 1S 0.04030 0.09609 0.22197 -0.30027 0.22709 2 1PX 0.00482 0.00839 0.05055 -0.05383 0.04242 3 1PY -0.02715 -0.05133 -0.07497 0.09827 -0.07919 4 1PZ -0.00338 -0.00419 -0.02498 0.03298 -0.03445 5 2 C 1S 0.06907 0.14666 0.16391 -0.22161 0.24204 6 1PX 0.01649 0.02142 0.06823 -0.09713 0.04599 7 1PY -0.02660 -0.05344 0.04834 -0.07548 -0.00231 8 1PZ 0.02569 0.06722 0.02341 -0.03661 -0.00015 9 3 C 1S 0.12859 0.04666 0.22199 -0.23275 0.20916 10 1PX 0.02707 -0.04152 0.01133 0.05714 -0.04231 11 1PY -0.07459 0.04669 0.06549 -0.06875 0.05370 12 1PZ 0.01868 0.02207 0.06481 -0.04237 0.03488 13 4 C 1S 0.04876 0.08448 0.25592 -0.28549 0.23080 14 1PX -0.01146 -0.03952 -0.05978 0.10531 -0.07605 15 1PY -0.02829 -0.01520 -0.04759 0.03519 -0.03513 16 1PZ -0.01092 -0.01149 -0.04539 0.04908 -0.04650 17 5 H 1S 0.01835 0.03844 0.04665 -0.05906 0.09552 18 6 H 1S 0.04878 0.01783 0.07416 -0.09644 0.08893 19 7 H 1S 0.01414 0.02041 0.08009 -0.07569 0.06258 20 8 H 1S 0.00803 0.02320 0.06121 -0.08561 0.06326 21 9 C 1S 0.47167 -0.16444 0.10955 -0.01800 0.03296 22 1PX -0.01074 -0.01824 0.19621 0.17273 -0.07384 23 1PY -0.24802 0.12319 0.23837 0.03507 0.03537 24 1PZ -0.02368 0.01113 0.11217 0.07256 -0.02431 25 10 C 1S 0.19051 0.46802 -0.01542 0.04088 0.09011 26 1PX 0.02560 0.04515 0.03593 -0.09359 -0.10344 27 1PY -0.03112 -0.08449 0.09814 -0.18046 -0.04042 28 1PZ 0.07638 0.22103 -0.01213 -0.06544 -0.33189 29 11 O 1S 0.60151 -0.24984 -0.32249 -0.13592 0.00878 30 1PX 0.08058 -0.04008 0.02162 0.02943 -0.02010 31 1PY 0.29899 -0.11463 -0.07228 -0.05416 0.01593 32 1PZ 0.06035 -0.02296 0.00495 0.00810 -0.00501 33 12 O 1S 0.22200 0.58952 -0.04558 -0.03068 -0.39828 34 1PX -0.02561 -0.07448 0.01628 -0.02454 0.01605 35 1PY 0.02198 0.05653 0.02290 -0.05226 -0.04592 36 1PZ -0.11687 -0.29666 0.01858 -0.00628 0.07941 37 13 O 1S 0.23248 -0.10295 0.62290 0.42006 -0.14025 38 1PX -0.08888 0.02606 -0.07355 0.00696 -0.01967 39 1PY -0.11368 0.05362 -0.10966 -0.10762 0.04836 40 1PZ -0.04543 0.01667 -0.03311 -0.00361 -0.00452 41 14 O 1S 0.08644 0.21148 -0.17728 0.47104 0.58283 42 1PX 0.02728 0.06050 -0.01450 0.03753 0.06373 43 1PY 0.01483 0.03173 0.02789 -0.04906 0.01938 44 1PZ 0.05002 0.12755 -0.04902 0.11254 0.10208 45 15 C 1S 0.09095 -0.04611 0.17875 0.16608 -0.07096 46 1PX -0.06147 0.02734 -0.09444 -0.07034 0.02616 47 1PY 0.02195 -0.01167 0.08939 0.06944 -0.02588 48 1PZ -0.02794 0.01282 -0.03872 -0.02997 0.01152 49 16 H 1S 0.03915 -0.01900 0.06408 0.06026 -0.02606 50 17 H 1S 0.04727 -0.02282 0.06342 0.06102 -0.02689 51 18 H 1S 0.02145 -0.01213 0.06062 0.05927 -0.02583 52 19 C 1S 0.03247 0.08120 -0.07750 0.17959 0.15696 53 1PX 0.00681 0.01384 -0.00428 0.00659 0.00874 54 1PY 0.02492 0.06293 -0.04544 0.11348 0.11926 55 1PZ 0.00393 0.01062 0.00793 -0.02332 -0.03249 56 20 H 1S 0.01568 0.03324 -0.03056 0.06394 0.05658 57 21 H 1S 0.01755 0.04469 -0.03097 0.06911 0.05276 58 22 H 1S 0.00733 0.01866 -0.02634 0.06190 0.05350 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 1 1 C 1S 0.15846 0.23252 -0.23262 -0.19525 -0.28005 2 1PX -0.08570 0.09427 0.13148 -0.18224 0.22308 3 1PY -0.04563 0.01636 0.01607 -0.09834 -0.06257 4 1PZ -0.01716 0.00238 0.01451 -0.05516 0.04934 5 2 C 1S 0.30973 -0.13365 -0.25988 0.29599 -0.10989 6 1PX -0.04119 0.09590 0.03553 -0.06021 -0.00293 7 1PY -0.02232 0.18375 -0.09761 -0.10892 -0.27524 8 1PZ 0.04427 -0.00357 -0.04417 -0.00644 0.04084 9 3 C 1S -0.31116 -0.05312 0.34461 0.18366 0.02539 10 1PX -0.14262 -0.05194 0.05527 -0.00057 -0.04778 11 1PY 0.06526 0.13069 0.00185 -0.15927 0.19320 12 1PZ -0.03358 0.02576 0.00395 -0.08125 0.09734 13 4 C 1S -0.11508 0.21595 0.15862 -0.29811 0.29276 14 1PX -0.10062 -0.08544 0.10888 0.04511 0.13026 15 1PY 0.08731 0.06141 -0.10598 -0.12534 -0.04611 16 1PZ 0.04138 0.00325 -0.06257 -0.06043 0.01592 17 5 H 1S 0.13513 -0.08176 -0.11801 0.14968 -0.08547 18 6 H 1S -0.09930 -0.02563 0.14467 0.12082 -0.02440 19 7 H 1S -0.06563 0.07511 0.07820 -0.15677 0.18841 20 8 H 1S 0.06695 0.09499 -0.12431 -0.10474 -0.20732 21 9 C 1S -0.28866 -0.16521 0.06779 0.13133 -0.22811 22 1PX 0.01743 -0.02202 -0.16148 -0.09406 -0.01291 23 1PY -0.22825 -0.11652 0.09916 0.10997 -0.07683 24 1PZ -0.00206 -0.00942 -0.06813 -0.04736 0.02671 25 10 C 1S 0.19599 -0.26825 -0.01942 0.13763 0.24054 26 1PX -0.03459 0.05366 -0.00726 0.04971 -0.00026 27 1PY 0.10926 -0.05453 -0.11146 0.18143 0.02320 28 1PZ -0.12358 0.16723 -0.00653 -0.05814 -0.08831 29 11 O 1S 0.15243 0.10658 -0.08772 -0.13980 0.22069 30 1PX 0.01764 -0.00163 -0.03623 -0.03056 -0.04323 31 1PY -0.06880 -0.04525 0.03563 0.05847 -0.13898 32 1PZ 0.00328 0.00167 -0.01772 -0.01211 -0.00664 33 12 O 1S -0.10533 0.11597 0.03261 -0.12269 -0.20997 34 1PX -0.00942 0.01646 0.00269 0.00708 -0.02603 35 1PY 0.03848 -0.03083 -0.03048 0.05155 0.01724 36 1PZ -0.03266 0.06058 -0.00239 -0.04306 -0.13405 37 13 O 1S 0.01142 -0.04685 -0.23542 -0.11895 0.16590 38 1PX 0.27401 0.18306 0.13759 0.00890 0.14249 39 1PY -0.13725 -0.07937 -0.06541 -0.02774 0.05388 40 1PZ 0.11658 0.08218 0.06259 -0.00326 0.08735 41 14 O 1S -0.01875 -0.01555 0.09681 -0.25628 -0.22852 42 1PX 0.03745 -0.07604 0.02878 0.00481 0.09173 43 1PY 0.19747 -0.35162 0.10515 -0.08437 0.13326 44 1PZ 0.00201 -0.01474 0.00477 0.00873 0.10586 45 15 C 1S 0.36631 0.27212 0.44283 0.18324 -0.11329 46 1PX -0.00828 0.01023 0.07948 0.04348 -0.04254 47 1PY 0.04235 0.01503 -0.05738 -0.04453 0.11222 48 1PZ -0.00344 0.00524 0.03445 0.01687 -0.00905 49 16 H 1S 0.15202 0.11768 0.21343 0.09320 -0.07679 50 17 H 1S 0.14965 0.11473 0.20871 0.09304 -0.09128 51 18 H 1S 0.16831 0.12978 0.22579 0.09409 -0.04426 52 19 C 1S -0.21237 0.43398 -0.23700 0.38150 0.16652 53 1PX 0.00645 -0.01523 0.01015 -0.00497 0.02517 54 1PY -0.02358 0.01723 0.04071 -0.11865 -0.12998 55 1PZ 0.01890 -0.03304 -0.00012 0.02726 0.08574 56 20 H 1S -0.08533 0.18197 -0.10819 0.19035 0.11402 57 21 H 1S -0.08610 0.17921 -0.10847 0.18833 0.12008 58 22 H 1S -0.09651 0.20466 -0.12072 0.19641 0.07289 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13166 0.26405 0.05162 0.01749 -0.01577 2 1PX -0.08447 -0.02733 0.03321 -0.09451 -0.03015 3 1PY -0.11810 0.23910 -0.05012 0.20585 -0.11702 4 1PZ -0.12070 0.03238 0.13457 0.08588 -0.06934 5 2 C 1S 0.10094 -0.23244 -0.08575 0.10746 0.04444 6 1PX 0.05169 0.08938 0.16656 -0.27940 0.06309 7 1PY 0.06427 0.08084 -0.13339 -0.00982 0.10481 8 1PZ -0.11496 0.02402 0.30441 -0.10135 -0.09849 9 3 C 1S 0.27250 0.11815 -0.05271 -0.04405 -0.03551 10 1PX -0.12527 -0.00414 -0.00871 0.19526 -0.06119 11 1PY 0.07433 -0.14556 -0.20405 -0.19826 -0.03342 12 1PZ -0.17416 -0.20679 0.11506 0.07000 0.23113 13 4 C 1S -0.15406 -0.16294 -0.05003 0.12902 -0.02645 14 1PX -0.02037 -0.16572 -0.10405 0.27603 -0.05034 15 1PY -0.14892 0.10009 0.00046 0.12870 -0.12060 16 1PZ -0.17754 -0.04708 0.12434 0.22248 -0.01983 17 5 H 1S 0.07828 -0.15363 -0.26121 0.22472 0.04435 18 6 H 1S 0.24906 0.16341 -0.11423 -0.09615 -0.14965 19 7 H 1S -0.16328 -0.15122 -0.03092 0.30463 -0.06775 20 8 H 1S -0.11781 0.27002 0.00252 0.16175 -0.07688 21 9 C 1S -0.22528 0.01770 0.07860 0.06813 0.04903 22 1PX -0.13380 -0.14577 -0.21846 -0.24774 -0.21056 23 1PY -0.00336 0.05700 0.01882 0.11599 -0.05724 24 1PZ -0.10379 -0.14100 0.00078 -0.09078 0.30731 25 10 C 1S -0.17291 0.09941 0.11976 -0.04820 -0.08941 26 1PX 0.04880 -0.04996 0.21379 -0.11958 0.07812 27 1PY 0.02310 -0.26252 0.23064 0.07006 -0.19006 28 1PZ 0.03387 -0.01378 0.06550 -0.02899 -0.09902 29 11 O 1S 0.20855 -0.02985 -0.11175 -0.00096 -0.09602 30 1PX -0.11312 -0.09861 -0.13781 -0.19188 -0.16339 31 1PY -0.12732 0.06054 0.16003 0.09247 0.10445 32 1PZ -0.08777 -0.08864 0.02953 -0.07174 0.31068 33 12 O 1S 0.17422 -0.16298 -0.20624 0.14621 0.11395 34 1PX 0.05121 -0.06957 0.11043 -0.04815 0.12274 35 1PY -0.00399 -0.13715 0.23630 0.00843 -0.19854 36 1PZ 0.11855 -0.15238 -0.19813 0.15781 0.08809 37 13 O 1S 0.25442 0.10305 0.06229 0.11354 -0.00438 38 1PX 0.30701 0.19687 0.14934 0.19369 -0.08192 39 1PY 0.08016 0.04081 0.02970 0.19434 -0.06487 40 1PZ 0.11578 0.03371 0.14581 0.12420 0.40060 41 14 O 1S 0.14440 -0.18164 0.09477 0.03151 -0.04764 42 1PX -0.06197 0.15801 -0.02070 -0.09780 0.20064 43 1PY -0.12333 0.18561 -0.27076 0.08893 0.07898 44 1PZ -0.12083 0.24438 -0.16037 -0.06385 0.05265 45 15 C 1S -0.12741 -0.03220 -0.01993 0.01056 -0.01635 46 1PX -0.04771 0.00261 -0.00628 0.10075 -0.14948 47 1PY 0.21583 0.13687 0.15311 0.17502 0.06970 48 1PZ -0.02325 -0.01777 0.04896 0.07072 0.25730 49 16 H 1S -0.11813 -0.06279 -0.02728 -0.02931 0.14066 50 17 H 1S -0.13382 -0.06292 -0.09907 -0.09502 -0.17536 51 18 H 1S -0.02711 0.02334 0.03923 0.12367 -0.03881 52 19 C 1S -0.08639 0.03345 -0.04938 0.02896 0.00275 53 1PX -0.01393 0.07120 -0.00846 -0.05283 0.14836 54 1PY 0.08157 -0.07056 0.12263 -0.07040 -0.03766 55 1PZ -0.08296 0.17002 -0.20671 0.00116 0.09205 56 20 H 1S -0.05645 0.06040 -0.04382 0.00390 0.09421 57 21 H 1S -0.08431 0.10248 -0.15432 0.02917 0.03260 58 22 H 1S -0.02787 -0.05569 0.02378 0.05660 -0.08689 16 17 18 19 20 O O O O O Eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05344 0.03445 0.06954 -0.02193 -0.03264 2 1PX 0.19716 0.07135 0.09728 -0.07393 0.31831 3 1PY -0.04561 0.08991 0.17464 0.30332 -0.15118 4 1PZ 0.00028 0.04800 0.09727 -0.00307 -0.02579 5 2 C 1S 0.01171 -0.01502 -0.13814 0.01286 0.05847 6 1PX -0.00537 0.05277 0.01894 -0.16154 0.00971 7 1PY -0.11078 -0.14882 -0.20557 -0.05581 -0.07003 8 1PZ -0.07666 -0.01456 0.11776 -0.17138 -0.11669 9 3 C 1S -0.05733 -0.03154 0.09035 0.09098 -0.12586 10 1PX -0.11696 -0.02486 -0.05284 -0.02147 -0.10654 11 1PY 0.01278 -0.07901 0.00251 0.07037 -0.08772 12 1PZ -0.12632 -0.05290 -0.12623 -0.26063 -0.30679 13 4 C 1S 0.08539 -0.01690 -0.06653 0.03946 0.03031 14 1PX -0.08005 -0.04511 -0.14488 0.23136 -0.18859 15 1PY 0.12730 0.08894 0.03669 0.13129 0.30312 16 1PZ 0.03613 0.06127 -0.06220 0.01580 0.10739 17 5 H 1S 0.03830 -0.03303 -0.14265 0.16086 0.07807 18 6 H 1S 0.07016 0.02000 0.12939 0.23323 0.15552 19 7 H 1S 0.03653 0.01077 -0.12408 0.17402 0.03093 20 8 H 1S -0.10507 0.06022 0.12971 0.19670 -0.20998 21 9 C 1S 0.08451 -0.01973 -0.03813 -0.05802 0.01925 22 1PX 0.00095 0.05634 -0.00788 0.04329 0.07515 23 1PY -0.23575 0.07396 0.02173 -0.06788 -0.03205 24 1PZ -0.13614 -0.05722 0.13427 0.07722 -0.10333 25 10 C 1S -0.03332 -0.01414 0.03175 0.06134 -0.00855 26 1PX -0.01086 0.28488 -0.13896 0.12068 0.01888 27 1PY 0.02616 -0.00878 0.19056 0.00080 -0.00675 28 1PZ -0.08759 -0.23139 -0.06782 0.07727 -0.00079 29 11 O 1S -0.37839 0.09343 0.07513 -0.01252 -0.04187 30 1PX 0.15910 -0.02417 -0.03487 0.05895 0.05122 31 1PY 0.41351 -0.11947 -0.12794 -0.05516 0.11639 32 1PZ -0.00407 -0.08941 0.10726 0.09415 -0.15117 33 12 O 1S 0.14352 0.19546 0.13736 -0.14981 0.00014 34 1PX 0.04354 0.35942 -0.06588 0.03513 0.00724 35 1PY -0.02577 -0.06590 0.15180 0.05488 -0.03972 36 1PZ 0.14820 0.12737 0.20154 -0.23694 -0.00221 37 13 O 1S -0.09323 0.03355 -0.00748 -0.07092 0.09968 38 1PX 0.26008 -0.04997 -0.15773 -0.07018 -0.17079 39 1PY -0.34260 0.10681 -0.04361 -0.22748 0.27982 40 1PZ -0.04267 -0.15679 0.19134 0.17300 0.06378 41 14 O 1S 0.02670 0.05266 0.12509 -0.03974 -0.04912 42 1PX -0.00383 0.38882 -0.23967 0.11719 -0.00208 43 1PY 0.11294 0.09514 0.29439 -0.23130 -0.11681 44 1PZ -0.08139 -0.29737 -0.19596 -0.05245 0.08623 45 15 C 1S -0.08175 0.02501 0.00260 -0.02409 0.01616 46 1PX -0.18530 0.11264 -0.14021 -0.28759 0.14859 47 1PY 0.17781 -0.08570 -0.08202 -0.05852 -0.03440 48 1PZ -0.18679 -0.07310 0.19919 0.10945 0.39865 49 16 H 1S -0.15429 -0.02583 0.16708 0.13169 0.21368 50 17 H 1S -0.04221 0.09432 -0.07127 -0.06118 -0.17081 51 18 H 1S -0.11398 0.04077 -0.08220 -0.18729 0.14090 52 19 C 1S 0.03823 0.03987 0.05877 -0.02882 -0.01006 53 1PX -0.03040 0.29728 -0.22572 0.11853 -0.02188 54 1PY -0.10080 -0.20075 -0.25280 0.10688 0.12423 55 1PZ 0.00800 -0.14616 -0.03272 -0.17506 0.04534 56 20 H 1S 0.01706 0.25732 -0.03578 0.04137 -0.05832 57 21 H 1S 0.03451 -0.12235 0.06277 -0.15483 0.02501 58 22 H 1S 0.05937 0.01365 0.22013 -0.02644 -0.05490 21 22 23 24 25 O O O O O Eigenvalues -- -0.53608 -0.52636 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0.00000 0.84650 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98603 3 1PY 1.03987 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03601 7 1PY 0.97709 8 1PZ 1.04570 9 3 C 1S 1.15371 10 1PX 0.98644 11 1PY 0.99630 12 1PZ 1.10454 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95051 16 1PZ 0.98400 17 5 H 1S 0.82023 18 6 H 1S 0.80398 19 7 H 1S 0.82313 20 8 H 1S 0.82883 21 9 C 1S 1.09482 22 1PX 0.76581 23 1PY 0.83959 24 1PZ 0.68495 25 10 C 1S 1.08632 26 1PX 0.69206 27 1PY 0.81693 28 1PZ 0.78645 29 11 O 1S 1.85196 30 1PX 1.75492 31 1PY 1.33481 32 1PZ 1.56377 33 12 O 1S 1.85203 34 1PX 1.55339 35 1PY 1.78725 36 1PZ 1.31063 37 13 O 1S 1.84989 38 1PX 1.37385 39 1PY 1.46684 40 1PZ 1.73782 41 14 O 1S 1.85013 42 1PX 1.74770 43 1PY 1.28358 44 1PZ 1.55631 45 15 C 1S 1.10539 46 1PX 0.97473 47 1PY 0.97005 48 1PZ 1.12676 49 16 H 1S 0.85015 50 17 H 1S 0.84819 51 18 H 1S 0.84327 52 19 C 1S 1.10731 53 1PX 1.16119 54 1PY 0.78147 55 1PZ 1.12541 56 20 H 1S 0.83880 57 21 H 1S 0.84815 58 22 H 1S 0.84650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069043 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 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 0.823127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828827 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.385163 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381769 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.505459 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.503297 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.428386 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.437718 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843270 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 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175386 0.000000 0.000000 0.000000 20 H 0.000000 0.838800 0.000000 0.000000 21 H 0.000000 0.000000 0.848152 0.000000 22 H 0.000000 0.000000 0.000000 0.846501 Mulliken charges: 1 1 C -0.141630 2 C -0.203002 3 C -0.240992 4 C -0.069043 5 H 0.179774 6 H 0.196022 7 H 0.176873 8 H 0.171173 9 C 0.614837 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428386 14 O -0.437718 15 C -0.176935 16 H 0.149852 17 H 0.151811 18 H 0.156730 19 C -0.175386 20 H 0.161200 21 H 0.151848 22 H 0.153499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029543 2 C -0.023229 3 C -0.044970 4 C 0.107830 9 C 0.614837 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428386 14 O -0.437718 15 C 0.281457 19 C 0.291161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8427 Y= 1.4614 Z= -1.2611 Tot= 2.1062 N-N= 4.276014283876D+02 E-N=-7.707061513076D+02 KE=-3.960392908626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185570 -0.985868 2 O -1.179354 -0.987090 3 O -1.127011 -0.968742 4 O -1.118145 -0.991783 5 O -1.115513 -0.966194 6 O -0.992719 -0.936558 7 O -0.966024 -0.911644 8 O -0.900746 -0.886766 9 O -0.871227 -0.853682 10 O -0.794074 -0.738732 11 O -0.759875 -0.689023 12 O -0.704195 -0.640535 13 O -0.658489 -0.569866 14 O -0.654002 -0.596875 15 O -0.626228 -0.526836 16 O -0.623032 -0.495647 17 O -0.605371 -0.501095 18 O -0.595156 -0.515281 19 O -0.586110 -0.531334 20 O -0.549893 -0.495381 21 O -0.536083 -0.483430 22 O -0.526357 -0.471019 23 O -0.521180 -0.451937 24 O -0.517700 -0.468384 25 O -0.501398 -0.463004 26 O -0.482570 -0.395422 27 O -0.476056 -0.403730 28 O -0.422416 -0.296328 29 O -0.418684 -0.291547 30 O -0.412037 -0.286472 31 O -0.407084 -0.270941 32 O -0.385548 -0.354299 33 O -0.377881 -0.376520 34 V -0.049441 -0.305145 35 V -0.001796 -0.281625 36 V 0.027268 -0.216508 37 V 0.036247 -0.215166 38 V 0.046527 -0.198016 39 V 0.051847 -0.200347 40 V 0.106025 -0.178593 41 V 0.111683 -0.179808 42 V 0.125319 -0.117869 43 V 0.128439 -0.132813 44 V 0.132750 -0.178235 45 V 0.141592 -0.171163 46 V 0.165085 -0.109374 47 V 0.167727 -0.091951 48 V 0.174985 -0.231228 49 V 0.180138 -0.268138 50 V 0.190183 -0.248541 51 V 0.191615 -0.231677 52 V 0.192298 -0.224549 53 V 0.199710 -0.237247 54 V 0.201692 -0.234818 55 V 0.202480 -0.253265 56 V 0.205242 -0.251178 57 V 0.205943 -0.267467 58 V 0.217024 -0.274790 Total kinetic energy from orbitals=-3.960392908626D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H10O4|VHP115|15-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.0197415135, 0.096939017,-0.332875716|C,-0.0182973753,0.9737713984,-0.8399878655|C, -1.8573005223,1.9373798912,-1.2062761342|C,-2.1609875837,0.883923607,- 0.2989145939|H,0.6755914829,0.6242175004,-1.6120334957|H,-1.6272551472 ,1.7589730194,-2.2622298376|H,-3.038484283,0.8170043738,0.3240280641|H ,-0.9017529421,-0.955226577,-0.1437062268|C,-2.2956667877,3.3315103921 ,-0.9402794018|C,0.4576890364,2.1703591162,-0.1044212984|O,-1.70753049 39,4.3617108486,-1.1736786003|O,0.2648644608,2.5136980648,1.0386097214 |O,-3.5542107294,3.3213727187,-0.3791726992|O,1.2733676145,2.882456787 4,-0.9605852754|C,-4.1193559453,4.6132591441,-0.0253497173|H,-3.602407 3043,4.9899104832,0.8630676764|H,-4.0186157105,5.3140713075,-0.8606889 683|H,-5.1659049361,4.3672115409,0.1819039777|C,1.6866753465,4.2017058 075,-0.5085939429|H,0.8304074877,4.8784397748,-0.6303951702|H,2.016943 4748,4.1649041653,0.5344428977|H,2.5039968309,4.4467684186,-1.19323139 36||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1513421|RMSD=2.836e-009|R MSF=2.064e-006|Dipole=-0.4843718,-0.4644129,-0.4861947|PG=C01 [X(C8H10 O4)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 10:38:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0197415135,0.096939017,-0.332875716 C,0,-0.0182973753,0.9737713984,-0.8399878655 C,0,-1.8573005223,1.9373798912,-1.2062761342 C,0,-2.1609875837,0.883923607,-0.2989145939 H,0,0.6755914829,0.6242175004,-1.6120334957 H,0,-1.6272551472,1.7589730194,-2.2622298376 H,0,-3.038484283,0.8170043738,0.3240280641 H,0,-0.9017529421,-0.955226577,-0.1437062268 C,0,-2.2956667877,3.3315103921,-0.9402794018 C,0,0.4576890364,2.1703591162,-0.1044212984 O,0,-1.7075304939,4.3617108486,-1.1736786003 O,0,0.2648644608,2.5136980648,1.0386097214 O,0,-3.5542107294,3.3213727187,-0.3791726992 O,0,1.2733676145,2.8824567874,-0.9605852754 C,0,-4.1193559453,4.6132591441,-0.0253497173 H,0,-3.6024073043,4.9899104832,0.8630676764 H,0,-4.0186157105,5.3140713075,-0.8606889683 H,0,-5.1659049361,4.3672115409,0.1819039777 C,0,1.6866753465,4.2017058075,-0.5085939429 H,0,0.8304074877,4.8784397748,-0.6303951702 H,0,2.0169434748,4.1649041653,0.5344428977 H,0,2.5039968309,4.4467684186,-1.1932313936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4231 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4854 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.209 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.378 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.209 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3804 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.4545 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.7675 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.9942 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 129.8793 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9925 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 123.0759 calculate D2E/DX2 analytically ! ! A6 A(5,2,10) 113.8137 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.6088 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.1709 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 112.7974 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.2303 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 130.4449 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 126.0137 calculate D2E/DX2 analytically ! ! A13 A(3,9,11) 128.4331 calculate D2E/DX2 analytically ! ! A14 A(3,9,13) 109.6053 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.9494 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 130.307 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 107.3527 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 122.2869 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.5898 calculate D2E/DX2 analytically ! ! A20 A(10,14,19) 116.3003 calculate D2E/DX2 analytically ! ! A21 A(13,15,16) 108.6441 calculate D2E/DX2 analytically ! ! A22 A(13,15,17) 110.3219 calculate D2E/DX2 analytically ! ! A23 A(13,15,18) 102.5886 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 110.8211 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0291 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 112.0963 calculate D2E/DX2 analytically ! ! A27 A(14,19,20) 107.6321 calculate D2E/DX2 analytically ! ! A28 A(14,19,21) 110.5687 calculate D2E/DX2 analytically ! ! A29 A(14,19,22) 102.7678 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.2006 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0291 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.2358 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -135.577 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 65.6332 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 38.0896 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,10) -120.7002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.2295 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -153.535 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,3) -153.0916 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,7) 33.1438 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,12) 11.1469 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) -171.5175 calculate D2E/DX2 analytically ! ! D11 D(5,2,10,12) -148.8237 calculate D2E/DX2 analytically ! ! D12 D(5,2,10,14) 28.5119 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) 59.8206 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,7) -126.0447 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -142.5725 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,7) 31.5623 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,11) 143.0911 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,13) -38.1758 calculate D2E/DX2 analytically ! ! D19 D(6,3,9,11) -57.2802 calculate D2E/DX2 analytically ! ! D20 D(6,3,9,13) 121.453 calculate D2E/DX2 analytically ! ! D21 D(3,9,13,15) 178.5359 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -2.6336 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,19) 170.9382 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,19) -11.4651 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,16) -73.09 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,17) 48.5775 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,18) 168.1627 calculate D2E/DX2 analytically ! ! D28 D(10,14,19,20) -75.8913 calculate D2E/DX2 analytically ! ! D29 D(10,14,19,21) 45.7477 calculate D2E/DX2 analytically ! ! D30 D(10,14,19,22) 165.7124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019742 0.096939 -0.332876 2 6 0 -0.018297 0.973771 -0.839988 3 6 0 -1.857301 1.937380 -1.206276 4 6 0 -2.160988 0.883924 -0.298915 5 1 0 0.675591 0.624218 -1.612033 6 1 0 -1.627255 1.758973 -2.262230 7 1 0 -3.038484 0.817004 0.324028 8 1 0 -0.901753 -0.955227 -0.143706 9 6 0 -2.295667 3.331510 -0.940279 10 6 0 0.457689 2.170359 -0.104421 11 8 0 -1.707530 4.361711 -1.173679 12 8 0 0.264864 2.513698 1.038610 13 8 0 -3.554211 3.321373 -0.379173 14 8 0 1.273368 2.882457 -0.960585 15 6 0 -4.119356 4.613259 -0.025350 16 1 0 -3.602407 4.989910 0.863068 17 1 0 -4.018616 5.314071 -0.860689 18 1 0 -5.165905 4.367212 0.181904 19 6 0 1.686675 4.201706 -0.508594 20 1 0 0.830407 4.878440 -0.630395 21 1 0 2.016943 4.164904 0.534443 22 1 0 2.503997 4.446768 -1.193231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424390 0.000000 3 C 2.202625 2.108232 0.000000 4 C 1.386701 2.211776 1.423131 0.000000 5 H 2.188246 1.095319 2.881766 3.136544 0.000000 6 H 2.617983 2.286495 1.095348 2.214766 2.648307 7 H 2.241727 3.240531 2.234338 1.078210 4.192834 8 H 1.075527 2.233010 3.226344 2.234331 2.671824 9 C 3.529784 3.279543 1.485436 2.533805 4.075422 10 C 2.556181 1.483052 2.574401 2.924074 2.170468 11 O 4.400941 3.800394 2.429172 3.614670 4.454243 12 O 3.061357 2.445544 3.142489 3.214015 3.280967 13 O 4.101542 4.269223 2.340735 2.808678 5.165832 14 O 3.662168 2.307818 3.279423 4.028243 2.425153 15 C 5.486286 5.543301 3.697541 4.221136 6.435957 16 H 5.660531 5.645849 4.079893 4.504112 6.594443 17 H 6.040720 5.902642 4.024023 4.836588 6.677936 18 H 5.974186 6.249605 4.333358 4.625366 7.165982 19 C 4.919825 3.665558 4.263062 5.084895 3.877924 20 H 5.135593 4.001333 4.025574 5.001448 4.368751 21 H 5.149955 4.026735 4.796012 5.377214 4.352361 22 H 5.663741 4.306792 5.031711 5.937655 4.257976 6 7 8 9 10 6 H 0.000000 7 H 3.093154 0.000000 8 H 3.518718 2.815173 0.000000 9 C 2.160371 2.910840 4.577514 0.000000 10 C 3.028592 3.773376 3.408652 3.102886 0.000000 11 O 2.822345 4.071794 5.475394 1.209005 3.260906 12 O 3.878823 3.781734 3.846077 3.337835 1.208959 13 O 3.114507 2.651853 5.037884 1.377997 4.182781 14 O 3.371959 4.950595 4.486229 3.597231 1.380374 15 C 4.400130 3.962562 6.432341 2.409527 5.188772 16 H 4.909956 4.245199 6.606950 2.776675 5.036893 17 H 4.507954 4.752665 7.037968 2.627820 5.521972 18 H 5.029785 4.141267 6.827691 3.251190 6.044249 19 C 4.474854 5.871678 5.781614 4.099102 2.408346 20 H 4.293491 5.689860 6.104827 3.501622 2.783751 21 H 5.185563 6.067129 5.932488 4.633353 2.611060 22 H 5.043238 6.796790 6.471645 4.934020 3.248834 11 12 13 14 15 11 O 0.000000 12 O 3.492809 0.000000 13 O 2.263575 4.153045 0.000000 14 O 3.334570 2.269326 4.882233 0.000000 15 C 2.683065 4.976098 1.453805 5.740367 0.000000 16 H 2.851934 4.595458 2.080746 5.616071 1.094709 17 H 2.519140 5.458720 2.101994 5.824759 1.095024 18 H 3.714564 5.801958 2.001535 6.706266 1.094878 19 C 3.462452 2.695321 5.315884 1.454489 5.840625 20 H 2.646374 2.949139 4.659662 2.071035 4.993652 21 H 4.102209 2.459766 5.708239 2.105394 6.178071 22 H 4.212432 3.705616 6.215391 2.003907 6.727590 16 17 18 19 20 16 H 0.000000 17 H 1.802678 0.000000 18 H 1.815561 1.816540 0.000000 19 C 5.520608 5.823373 6.889270 0.000000 20 H 4.678964 4.873996 6.072639 1.098180 0.000000 21 H 5.689089 6.300393 7.194340 1.094695 1.809378 22 H 6.466184 6.588420 7.792607 1.093983 1.817698 21 22 21 H 0.000000 22 H 1.817010 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 -0.817408 2.489565 0.089801 2 6 0 -1.524916 1.353590 -0.397929 3 6 0 0.513559 0.951032 -0.754589 4 6 0 0.501473 2.063389 0.133000 5 1 0 -2.288938 1.475756 -1.173216 6 1 0 0.243319 1.037108 -1.812582 7 1 0 1.322219 2.390109 0.751198 8 1 0 -1.232235 3.466994 0.261007 9 6 0 1.332778 -0.254004 -0.465990 10 6 0 -1.638880 0.084142 0.360331 11 8 0 1.064861 -1.413546 -0.679006 12 8 0 -1.357135 -0.169030 1.508419 13 8 0 2.534934 0.126420 0.089865 14 8 0 -2.215204 -0.847043 -0.480012 15 6 0 3.446201 -0.942773 0.463986 16 1 0 3.057808 -1.435818 1.360895 17 1 0 3.551562 -1.657888 -0.358564 18 1 0 4.378074 -0.403458 0.662759 19 6 0 -2.233618 -2.221098 -0.003385 20 1 0 -1.219168 -2.626122 -0.116723 21 1 0 -2.561849 -2.261835 1.040148 22 1 0 -2.945581 -2.702317 -0.680390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913629 0.7582537 0.5536976 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.544677616803 4.704596696196 0.169699888795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.881673275120 2.557914236597 -0.751976892652 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.970486686688 1.797189518831 -1.425967103302 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 0.947647256746 3.899240591486 0.251334496364 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 -4.325466159149 2.788775183990 -2.217056416693 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 0.459806371774 1.959850513671 -3.425284030036 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 2.498630878994 4.516651562446 1.419557785183 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 -2.328586065150 6.551668841435 0.493231745466 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 2.518584939540 -0.479997959362 -0.880594023913 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 C10 Shell 10 SP 6 bf 25 - 28 -3.097034548251 0.159005463777 0.680926199229 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 O11 Shell 11 SP 6 bf 29 - 32 2.012296600334 -2.671214674900 -1.283135974048 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.564612591478 -0.319420449954 2.850498208419 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 O13 Shell 13 SP 6 bf 37 - 40 4.790330360587 0.238899745664 0.169819923314 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 O14 Shell 14 SP 6 bf 41 - 44 -4.186129243441 -1.600679814663 -0.907091289881 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 C15 Shell 15 SP 6 bf 45 - 48 6.512376900589 -1.781583271502 0.876806121062 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 H16 Shell 16 S 6 bf 49 - 49 5.778420045609 -2.713302409837 2.571718096671 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 H17 Shell 17 S 6 bf 50 - 50 6.711480425281 -3.132953616945 -0.677588003611 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 H18 Shell 18 S 6 bf 51 - 51 8.273360703216 -0.762424497834 1.252432403886 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 C19 Shell 19 SP 6 bf 52 - 55 -4.220926842440 -4.197266053738 -0.006396904328 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 -2.303894041175 -4.962651057708 -0.220574053695 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 -4.841193624089 -4.274248321890 1.965595566687 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 -5.566340549011 -5.106639980211 -1.285750723821 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 427.6014283876 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\vhp115\AMy work\AAyear 3 transition structures\extension\Ex_cybut_TScalc3_vhp115.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) = -0.151342103529 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9962 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=2.27D-01 Max=3.84D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.98D-02 Max=3.77D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.21D-02 Max=1.68D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.31D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.82D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.39D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 66 RMS=3.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 39 RMS=6.68D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.30D-07 Max=9.27D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=1.95D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 86.66 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 -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52636 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48257 -0.47606 -0.42242 -0.41868 -0.41204 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02727 0.03625 0.04653 Alpha virt. eigenvalues -- 0.05185 0.10603 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16773 0.17499 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19162 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20169 0.20248 0.20524 0.20594 0.21702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 1 1 C 1S 0.04030 0.09609 0.22197 -0.30027 0.22709 2 1PX 0.00482 0.00839 0.05055 -0.05383 0.04242 3 1PY -0.02715 -0.05133 -0.07497 0.09827 -0.07919 4 1PZ -0.00338 -0.00419 -0.02498 0.03298 -0.03445 5 2 C 1S 0.06907 0.14666 0.16391 -0.22160 0.24204 6 1PX 0.01649 0.02142 0.06823 -0.09713 0.04599 7 1PY -0.02660 -0.05344 0.04834 -0.07548 -0.00231 8 1PZ 0.02569 0.06722 0.02341 -0.03661 -0.00015 9 3 C 1S 0.12859 0.04666 0.22199 -0.23275 0.20916 10 1PX 0.02707 -0.04152 0.01133 0.05714 -0.04231 11 1PY -0.07459 0.04669 0.06549 -0.06875 0.05370 12 1PZ 0.01868 0.02207 0.06481 -0.04237 0.03488 13 4 C 1S 0.04876 0.08448 0.25592 -0.28549 0.23080 14 1PX -0.01146 -0.03952 -0.05978 0.10531 -0.07605 15 1PY -0.02829 -0.01520 -0.04759 0.03519 -0.03513 16 1PZ -0.01092 -0.01149 -0.04539 0.04908 -0.04650 17 5 H 1S 0.01835 0.03844 0.04665 -0.05906 0.09552 18 6 H 1S 0.04878 0.01783 0.07416 -0.09644 0.08893 19 7 H 1S 0.01414 0.02041 0.08009 -0.07569 0.06258 20 8 H 1S 0.00803 0.02320 0.06121 -0.08561 0.06326 21 9 C 1S 0.47167 -0.16444 0.10955 -0.01800 0.03296 22 1PX -0.01074 -0.01824 0.19621 0.17273 -0.07384 23 1PY -0.24802 0.12319 0.23837 0.03507 0.03537 24 1PZ -0.02368 0.01113 0.11217 0.07256 -0.02431 25 10 C 1S 0.19051 0.46802 -0.01542 0.04088 0.09011 26 1PX 0.02560 0.04515 0.03593 -0.09359 -0.10344 27 1PY -0.03112 -0.08449 0.09814 -0.18046 -0.04042 28 1PZ 0.07638 0.22103 -0.01213 -0.06544 -0.33189 29 11 O 1S 0.60151 -0.24984 -0.32249 -0.13592 0.00878 30 1PX 0.08058 -0.04008 0.02162 0.02943 -0.02010 31 1PY 0.29899 -0.11463 -0.07228 -0.05416 0.01593 32 1PZ 0.06035 -0.02296 0.00495 0.00810 -0.00501 33 12 O 1S 0.22200 0.58952 -0.04558 -0.03068 -0.39828 34 1PX -0.02561 -0.07448 0.01628 -0.02454 0.01605 35 1PY 0.02198 0.05653 0.02290 -0.05226 -0.04592 36 1PZ -0.11687 -0.29666 0.01858 -0.00628 0.07941 37 13 O 1S 0.23248 -0.10295 0.62290 0.42006 -0.14025 38 1PX -0.08888 0.02606 -0.07355 0.00696 -0.01967 39 1PY -0.11368 0.05362 -0.10966 -0.10762 0.04836 40 1PZ -0.04543 0.01667 -0.03311 -0.00361 -0.00452 41 14 O 1S 0.08644 0.21148 -0.17728 0.47104 0.58283 42 1PX 0.02728 0.06050 -0.01450 0.03753 0.06373 43 1PY 0.01483 0.03173 0.02789 -0.04906 0.01938 44 1PZ 0.05002 0.12755 -0.04902 0.11255 0.10208 45 15 C 1S 0.09095 -0.04611 0.17875 0.16608 -0.07096 46 1PX -0.06147 0.02734 -0.09444 -0.07034 0.02616 47 1PY 0.02195 -0.01167 0.08939 0.06944 -0.02588 48 1PZ -0.02794 0.01282 -0.03872 -0.02997 0.01152 49 16 H 1S 0.03915 -0.01900 0.06408 0.06026 -0.02606 50 17 H 1S 0.04727 -0.02282 0.06342 0.06102 -0.02689 51 18 H 1S 0.02145 -0.01213 0.06062 0.05927 -0.02583 52 19 C 1S 0.03247 0.08120 -0.07750 0.17959 0.15696 53 1PX 0.00681 0.01384 -0.00428 0.00659 0.00874 54 1PY 0.02492 0.06293 -0.04544 0.11348 0.11926 55 1PZ 0.00393 0.01062 0.00793 -0.02332 -0.03249 56 20 H 1S 0.01568 0.03324 -0.03056 0.06394 0.05658 57 21 H 1S 0.01755 0.04469 -0.03097 0.06911 0.05276 58 22 H 1S 0.00733 0.01866 -0.02634 0.06190 0.05350 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 1 1 C 1S 0.15846 0.23252 -0.23262 -0.19525 -0.28005 2 1PX -0.08570 0.09427 0.13148 -0.18224 0.22308 3 1PY -0.04563 0.01636 0.01607 -0.09834 -0.06257 4 1PZ -0.01716 0.00238 0.01451 -0.05516 0.04934 5 2 C 1S 0.30973 -0.13365 -0.25988 0.29599 -0.10989 6 1PX -0.04119 0.09590 0.03553 -0.06021 -0.00293 7 1PY -0.02232 0.18375 -0.09761 -0.10892 -0.27524 8 1PZ 0.04427 -0.00357 -0.04417 -0.00644 0.04084 9 3 C 1S -0.31116 -0.05312 0.34461 0.18366 0.02539 10 1PX -0.14262 -0.05194 0.05527 -0.00057 -0.04778 11 1PY 0.06526 0.13069 0.00185 -0.15927 0.19320 12 1PZ -0.03358 0.02576 0.00395 -0.08125 0.09734 13 4 C 1S -0.11508 0.21595 0.15862 -0.29811 0.29276 14 1PX -0.10062 -0.08544 0.10888 0.04511 0.13026 15 1PY 0.08731 0.06141 -0.10598 -0.12534 -0.04611 16 1PZ 0.04138 0.00325 -0.06257 -0.06043 0.01592 17 5 H 1S 0.13513 -0.08176 -0.11801 0.14968 -0.08547 18 6 H 1S -0.09930 -0.02563 0.14467 0.12082 -0.02440 19 7 H 1S -0.06563 0.07511 0.07820 -0.15677 0.18841 20 8 H 1S 0.06695 0.09499 -0.12431 -0.10474 -0.20732 21 9 C 1S -0.28866 -0.16521 0.06779 0.13133 -0.22811 22 1PX 0.01743 -0.02202 -0.16148 -0.09406 -0.01291 23 1PY -0.22825 -0.11652 0.09916 0.10997 -0.07683 24 1PZ -0.00206 -0.00942 -0.06813 -0.04736 0.02671 25 10 C 1S 0.19599 -0.26825 -0.01942 0.13763 0.24054 26 1PX -0.03459 0.05366 -0.00726 0.04971 -0.00026 27 1PY 0.10926 -0.05453 -0.11146 0.18143 0.02320 28 1PZ -0.12358 0.16723 -0.00653 -0.05814 -0.08831 29 11 O 1S 0.15243 0.10658 -0.08772 -0.13980 0.22069 30 1PX 0.01764 -0.00163 -0.03623 -0.03056 -0.04323 31 1PY -0.06880 -0.04525 0.03563 0.05847 -0.13898 32 1PZ 0.00328 0.00167 -0.01772 -0.01211 -0.00664 33 12 O 1S -0.10533 0.11597 0.03261 -0.12269 -0.20997 34 1PX -0.00942 0.01646 0.00269 0.00708 -0.02603 35 1PY 0.03848 -0.03083 -0.03048 0.05155 0.01724 36 1PZ -0.03266 0.06058 -0.00239 -0.04306 -0.13405 37 13 O 1S 0.01142 -0.04685 -0.23542 -0.11895 0.16590 38 1PX 0.27401 0.18306 0.13759 0.00890 0.14249 39 1PY -0.13725 -0.07937 -0.06541 -0.02774 0.05388 40 1PZ 0.11658 0.08218 0.06259 -0.00326 0.08735 41 14 O 1S -0.01875 -0.01555 0.09681 -0.25628 -0.22852 42 1PX 0.03745 -0.07604 0.02878 0.00481 0.09173 43 1PY 0.19747 -0.35162 0.10515 -0.08437 0.13326 44 1PZ 0.00201 -0.01474 0.00477 0.00873 0.10586 45 15 C 1S 0.36631 0.27212 0.44283 0.18324 -0.11329 46 1PX -0.00828 0.01023 0.07948 0.04348 -0.04254 47 1PY 0.04235 0.01503 -0.05738 -0.04453 0.11222 48 1PZ -0.00344 0.00524 0.03445 0.01687 -0.00905 49 16 H 1S 0.15202 0.11768 0.21343 0.09320 -0.07679 50 17 H 1S 0.14965 0.11473 0.20871 0.09304 -0.09128 51 18 H 1S 0.16831 0.12978 0.22579 0.09409 -0.04426 52 19 C 1S -0.21237 0.43398 -0.23700 0.38150 0.16652 53 1PX 0.00645 -0.01523 0.01015 -0.00497 0.02517 54 1PY -0.02358 0.01723 0.04071 -0.11865 -0.12998 55 1PZ 0.01890 -0.03304 -0.00012 0.02726 0.08574 56 20 H 1S -0.08533 0.18197 -0.10819 0.19035 0.11402 57 21 H 1S -0.08610 0.17921 -0.10847 0.18833 0.12008 58 22 H 1S -0.09651 0.20466 -0.12072 0.19641 0.07289 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13166 0.26405 0.05162 0.01749 -0.01577 2 1PX -0.08447 -0.02733 0.03321 -0.09451 -0.03015 3 1PY -0.11810 0.23910 -0.05012 0.20585 -0.11702 4 1PZ -0.12070 0.03238 0.13457 0.08588 -0.06934 5 2 C 1S 0.10094 -0.23244 -0.08575 0.10746 0.04444 6 1PX 0.05169 0.08938 0.16656 -0.27940 0.06309 7 1PY 0.06427 0.08084 -0.13339 -0.00982 0.10481 8 1PZ -0.11496 0.02402 0.30441 -0.10135 -0.09849 9 3 C 1S 0.27250 0.11815 -0.05271 -0.04405 -0.03551 10 1PX -0.12527 -0.00414 -0.00871 0.19526 -0.06119 11 1PY 0.07433 -0.14556 -0.20405 -0.19826 -0.03342 12 1PZ -0.17416 -0.20679 0.11506 0.07000 0.23113 13 4 C 1S -0.15406 -0.16294 -0.05003 0.12902 -0.02645 14 1PX -0.02037 -0.16572 -0.10405 0.27603 -0.05034 15 1PY -0.14892 0.10009 0.00046 0.12870 -0.12060 16 1PZ -0.17754 -0.04708 0.12434 0.22248 -0.01983 17 5 H 1S 0.07828 -0.15363 -0.26121 0.22472 0.04435 18 6 H 1S 0.24906 0.16341 -0.11423 -0.09615 -0.14965 19 7 H 1S -0.16328 -0.15122 -0.03092 0.30463 -0.06775 20 8 H 1S -0.11781 0.27002 0.00252 0.16175 -0.07688 21 9 C 1S -0.22528 0.01770 0.07860 0.06813 0.04903 22 1PX -0.13380 -0.14577 -0.21846 -0.24774 -0.21056 23 1PY -0.00336 0.05700 0.01882 0.11599 -0.05724 24 1PZ -0.10379 -0.14100 0.00078 -0.09078 0.30731 25 10 C 1S -0.17291 0.09941 0.11976 -0.04820 -0.08941 26 1PX 0.04880 -0.04996 0.21379 -0.11958 0.07812 27 1PY 0.02310 -0.26252 0.23064 0.07006 -0.19006 28 1PZ 0.03387 -0.01378 0.06550 -0.02899 -0.09902 29 11 O 1S 0.20855 -0.02985 -0.11175 -0.00096 -0.09602 30 1PX -0.11312 -0.09861 -0.13781 -0.19188 -0.16339 31 1PY -0.12732 0.06054 0.16003 0.09247 0.10445 32 1PZ -0.08777 -0.08864 0.02953 -0.07174 0.31068 33 12 O 1S 0.17422 -0.16298 -0.20624 0.14621 0.11395 34 1PX 0.05121 -0.06957 0.11043 -0.04815 0.12274 35 1PY -0.00399 -0.13715 0.23630 0.00843 -0.19854 36 1PZ 0.11855 -0.15238 -0.19813 0.15781 0.08809 37 13 O 1S 0.25442 0.10305 0.06229 0.11354 -0.00438 38 1PX 0.30701 0.19687 0.14934 0.19369 -0.08192 39 1PY 0.08016 0.04081 0.02970 0.19434 -0.06487 40 1PZ 0.11578 0.03371 0.14581 0.12420 0.40060 41 14 O 1S 0.14440 -0.18164 0.09477 0.03151 -0.04764 42 1PX -0.06197 0.15801 -0.02070 -0.09780 0.20064 43 1PY -0.12333 0.18561 -0.27076 0.08893 0.07898 44 1PZ -0.12083 0.24438 -0.16037 -0.06385 0.05265 45 15 C 1S -0.12741 -0.03220 -0.01993 0.01056 -0.01635 46 1PX -0.04771 0.00261 -0.00628 0.10075 -0.14948 47 1PY 0.21583 0.13687 0.15311 0.17502 0.06970 48 1PZ -0.02325 -0.01777 0.04896 0.07072 0.25730 49 16 H 1S -0.11813 -0.06279 -0.02728 -0.02931 0.14066 50 17 H 1S -0.13382 -0.06292 -0.09907 -0.09502 -0.17536 51 18 H 1S -0.02711 0.02334 0.03923 0.12367 -0.03881 52 19 C 1S -0.08639 0.03345 -0.04938 0.02896 0.00275 53 1PX -0.01393 0.07120 -0.00846 -0.05283 0.14836 54 1PY 0.08157 -0.07056 0.12263 -0.07040 -0.03766 55 1PZ -0.08296 0.17002 -0.20671 0.00116 0.09205 56 20 H 1S -0.05645 0.06040 -0.04382 0.00390 0.09421 57 21 H 1S -0.08431 0.10248 -0.15432 0.02917 0.03260 58 22 H 1S -0.02787 -0.05569 0.02378 0.05660 -0.08689 16 17 18 19 20 O O O O O Eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05344 0.03445 0.06954 -0.02193 -0.03264 2 1PX 0.19716 0.07135 0.09728 -0.07393 0.31831 3 1PY -0.04561 0.08991 0.17464 0.30332 -0.15118 4 1PZ 0.00028 0.04800 0.09727 -0.00307 -0.02579 5 2 C 1S 0.01171 -0.01502 -0.13814 0.01286 0.05847 6 1PX -0.00537 0.05277 0.01894 -0.16154 0.00971 7 1PY -0.11078 -0.14882 -0.20557 -0.05581 -0.07003 8 1PZ -0.07666 -0.01456 0.11776 -0.17138 -0.11669 9 3 C 1S -0.05733 -0.03154 0.09035 0.09098 -0.12586 10 1PX -0.11696 -0.02486 -0.05284 -0.02147 -0.10654 11 1PY 0.01278 -0.07901 0.00251 0.07037 -0.08772 12 1PZ -0.12632 -0.05290 -0.12623 -0.26063 -0.30679 13 4 C 1S 0.08539 -0.01690 -0.06653 0.03946 0.03031 14 1PX -0.08005 -0.04511 -0.14488 0.23136 -0.18859 15 1PY 0.12730 0.08894 0.03669 0.13129 0.30312 16 1PZ 0.03613 0.06127 -0.06220 0.01580 0.10739 17 5 H 1S 0.03830 -0.03303 -0.14265 0.16086 0.07807 18 6 H 1S 0.07016 0.02000 0.12939 0.23323 0.15552 19 7 H 1S 0.03653 0.01077 -0.12408 0.17402 0.03093 20 8 H 1S -0.10507 0.06022 0.12971 0.19670 -0.20998 21 9 C 1S 0.08451 -0.01973 -0.03813 -0.05802 0.01925 22 1PX 0.00095 0.05634 -0.00788 0.04329 0.07515 23 1PY -0.23575 0.07396 0.02173 -0.06788 -0.03205 24 1PZ -0.13614 -0.05722 0.13427 0.07722 -0.10333 25 10 C 1S -0.03332 -0.01414 0.03175 0.06134 -0.00855 26 1PX -0.01086 0.28488 -0.13896 0.12068 0.01888 27 1PY 0.02616 -0.00878 0.19056 0.00080 -0.00675 28 1PZ -0.08759 -0.23139 -0.06782 0.07727 -0.00079 29 11 O 1S -0.37839 0.09343 0.07513 -0.01252 -0.04187 30 1PX 0.15910 -0.02417 -0.03487 0.05895 0.05122 31 1PY 0.41351 -0.11947 -0.12794 -0.05516 0.11639 32 1PZ -0.00407 -0.08941 0.10726 0.09415 -0.15117 33 12 O 1S 0.14352 0.19546 0.13736 -0.14981 0.00014 34 1PX 0.04354 0.35942 -0.06588 0.03513 0.00724 35 1PY -0.02577 -0.06590 0.15180 0.05488 -0.03972 36 1PZ 0.14820 0.12737 0.20154 -0.23694 -0.00221 37 13 O 1S -0.09323 0.03355 -0.00748 -0.07092 0.09968 38 1PX 0.26008 -0.04997 -0.15773 -0.07018 -0.17079 39 1PY -0.34260 0.10681 -0.04361 -0.22748 0.27982 40 1PZ -0.04267 -0.15679 0.19134 0.17300 0.06378 41 14 O 1S 0.02670 0.05266 0.12509 -0.03974 -0.04912 42 1PX -0.00383 0.38882 -0.23967 0.11719 -0.00208 43 1PY 0.11294 0.09514 0.29439 -0.23130 -0.11681 44 1PZ -0.08139 -0.29737 -0.19596 -0.05245 0.08623 45 15 C 1S -0.08175 0.02501 0.00260 -0.02409 0.01616 46 1PX -0.18530 0.11264 -0.14021 -0.28759 0.14859 47 1PY 0.17781 -0.08570 -0.08202 -0.05852 -0.03440 48 1PZ -0.18679 -0.07310 0.19919 0.10945 0.39865 49 16 H 1S -0.15429 -0.02583 0.16708 0.13169 0.21368 50 17 H 1S -0.04221 0.09432 -0.07127 -0.06118 -0.17081 51 18 H 1S -0.11398 0.04077 -0.08220 -0.18729 0.14090 52 19 C 1S 0.03823 0.03987 0.05877 -0.02882 -0.01006 53 1PX -0.03040 0.29728 -0.22572 0.11853 -0.02188 54 1PY -0.10080 -0.20075 -0.25280 0.10688 0.12423 55 1PZ 0.00800 -0.14616 -0.03272 -0.17506 0.04534 56 20 H 1S 0.01706 0.25732 -0.03578 0.04137 -0.05832 57 21 H 1S 0.03451 -0.12235 0.06277 -0.15483 0.02501 58 22 H 1S 0.05937 0.01365 0.22013 -0.02644 -0.05490 21 22 23 24 25 O O O O O Eigenvalues -- -0.53608 -0.52636 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21 H 1S 0.00941 -0.00696 0.01221 -0.00589 -0.00093 58 22 H 1S 0.12544 -0.02625 0.01557 0.00137 -0.00267 51 52 53 54 55 V V V V V Eigenvalues -- 0.19162 0.19230 0.19971 0.20169 0.20248 1 1 C 1S -0.01332 -0.12318 -0.25864 -0.04952 -0.02331 2 1PX 0.01760 -0.13101 0.23614 0.01958 0.01716 3 1PY -0.01831 0.02540 -0.51017 -0.06986 -0.04402 4 1PZ 0.00355 -0.04473 -0.09142 -0.01880 -0.00963 5 2 C 1S 0.02326 -0.33365 -0.06874 -0.06366 -0.02370 6 1PX -0.02652 0.34045 -0.08217 0.04082 0.00253 7 1PY 0.00793 0.00749 0.04370 0.02258 0.00859 8 1PZ -0.02135 0.30653 -0.03750 0.04133 0.00957 9 3 C 1S -0.01619 -0.03035 0.08071 0.02049 0.01179 10 1PX -0.02294 0.01289 -0.00124 -0.00413 0.00408 11 1PY -0.00476 -0.03132 0.07597 0.00879 0.00710 12 1PZ -0.01466 -0.02571 0.08852 0.00006 0.01118 13 4 C 1S -0.00452 0.11125 -0.12893 0.01219 -0.01248 14 1PX -0.00142 -0.10434 0.08306 0.02317 0.00411 15 1PY -0.01505 0.03111 0.12841 0.03069 0.01415 16 1PZ -0.01672 -0.00302 0.08274 0.03148 0.00882 17 5 H 1S -0.04744 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85013 42 1PX 0.00000 1.74770 43 1PY 0.00000 0.00000 1.28358 44 1PZ 0.00000 0.00000 0.00000 1.55631 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.97473 47 1PY 0.00000 0.97005 48 1PZ 0.00000 0.00000 1.12676 49 16 H 1S 0.00000 0.00000 0.00000 0.85015 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84819 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84327 52 19 C 1S 0.00000 1.10731 53 1PX 0.00000 0.00000 1.16119 54 1PY 0.00000 0.00000 0.00000 0.78147 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.12541 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.83880 57 21 H 1S 0.00000 0.84815 58 22 H 1S 0.00000 0.00000 0.84650 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98603 3 1PY 1.03987 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03601 7 1PY 0.97709 8 1PZ 1.04570 9 3 C 1S 1.15371 10 1PX 0.98644 11 1PY 0.99630 12 1PZ 1.10454 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95051 16 1PZ 0.98400 17 5 H 1S 0.82023 18 6 H 1S 0.80398 19 7 H 1S 0.82313 20 8 H 1S 0.82883 21 9 C 1S 1.09482 22 1PX 0.76581 23 1PY 0.83959 24 1PZ 0.68495 25 10 C 1S 1.08632 26 1PX 0.69206 27 1PY 0.81693 28 1PZ 0.78645 29 11 O 1S 1.85196 30 1PX 1.75492 31 1PY 1.33481 32 1PZ 1.56377 33 12 O 1S 1.85203 34 1PX 1.55339 35 1PY 1.78725 36 1PZ 1.31063 37 13 O 1S 1.84989 38 1PX 1.37385 39 1PY 1.46684 40 1PZ 1.73782 41 14 O 1S 1.85013 42 1PX 1.74770 43 1PY 1.28358 44 1PZ 1.55631 45 15 C 1S 1.10539 46 1PX 0.97473 47 1PY 0.97005 48 1PZ 1.12676 49 16 H 1S 0.85015 50 17 H 1S 0.84819 51 18 H 1S 0.84327 52 19 C 1S 1.10731 53 1PX 1.16119 54 1PY 0.78147 55 1PZ 1.12541 56 20 H 1S 0.83880 57 21 H 1S 0.84815 58 22 H 1S 0.84650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069043 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 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 0.823127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828827 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.385163 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381769 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.505459 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.503297 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.428386 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.437718 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843270 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 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175386 0.000000 0.000000 0.000000 20 H 0.000000 0.838800 0.000000 0.000000 21 H 0.000000 0.000000 0.848152 0.000000 22 H 0.000000 0.000000 0.000000 0.846501 Mulliken charges: 1 1 C -0.141630 2 C -0.203002 3 C -0.240992 4 C -0.069043 5 H 0.179774 6 H 0.196022 7 H 0.176873 8 H 0.171173 9 C 0.614837 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428386 14 O -0.437718 15 C -0.176935 16 H 0.149852 17 H 0.151811 18 H 0.156730 19 C -0.175386 20 H 0.161200 21 H 0.151848 22 H 0.153499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029543 2 C -0.023229 3 C -0.044970 4 C 0.107830 9 C 0.614837 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428386 14 O -0.437718 15 C 0.281457 19 C 0.291161 APT charges: 1 1 C -0.258868 2 C -0.296676 3 C -0.375049 4 C -0.162328 5 H 0.210588 6 H 0.154396 7 H 0.203428 8 H 0.214938 9 C 1.449873 10 C 1.365001 11 O -0.786686 12 O -0.751574 13 O -0.844928 14 O -0.795816 15 C -0.097874 16 H 0.134247 17 H 0.152313 18 H 0.153946 19 C -0.123612 20 H 0.148260 21 H 0.149612 22 H 0.156822 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043930 2 C -0.086087 3 C -0.220653 4 C 0.041100 9 C 1.449873 10 C 1.365001 11 O -0.786686 12 O -0.751574 13 O -0.844928 14 O -0.795816 15 C 0.342631 19 C 0.331082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8427 Y= 1.4614 Z= -1.2611 Tot= 2.1062 N-N= 4.276014283876D+02 E-N=-7.707061513063D+02 KE=-3.960392908693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185570 -0.985868 2 O -1.179354 -0.987090 3 O -1.127011 -0.968742 4 O -1.118145 -0.991783 5 O -1.115513 -0.966194 6 O -0.992719 -0.936558 7 O -0.966024 -0.911644 8 O -0.900746 -0.886766 9 O -0.871227 -0.853682 10 O -0.794074 -0.738732 11 O -0.759875 -0.689023 12 O -0.704195 -0.640535 13 O -0.658489 -0.569866 14 O -0.654002 -0.596875 15 O -0.626228 -0.526836 16 O -0.623032 -0.495647 17 O -0.605371 -0.501095 18 O -0.595156 -0.515281 19 O -0.586110 -0.531334 20 O -0.549893 -0.495381 21 O -0.536083 -0.483430 22 O -0.526357 -0.471019 23 O -0.521180 -0.451937 24 O -0.517700 -0.468384 25 O -0.501398 -0.463004 26 O -0.482570 -0.395422 27 O -0.476056 -0.403730 28 O -0.422416 -0.296328 29 O -0.418684 -0.291547 30 O -0.412037 -0.286472 31 O -0.407084 -0.270941 32 O -0.385548 -0.354299 33 O -0.377881 -0.376520 34 V -0.049441 -0.305145 35 V -0.001796 -0.281625 36 V 0.027268 -0.216508 37 V 0.036247 -0.215166 38 V 0.046527 -0.198016 39 V 0.051847 -0.200347 40 V 0.106025 -0.178593 41 V 0.111683 -0.179808 42 V 0.125319 -0.117869 43 V 0.128439 -0.132813 44 V 0.132750 -0.178235 45 V 0.141592 -0.171163 46 V 0.165085 -0.109374 47 V 0.167727 -0.091951 48 V 0.174985 -0.231228 49 V 0.180138 -0.268138 50 V 0.190183 -0.248541 51 V 0.191615 -0.231677 52 V 0.192298 -0.224549 53 V 0.199710 -0.237247 54 V 0.201692 -0.234818 55 V 0.202480 -0.253265 56 V 0.205242 -0.251178 57 V 0.205943 -0.267467 58 V 0.217024 -0.274790 Total kinetic energy from orbitals=-3.960392908693D+01 Exact polarizability: 106.037 -0.243 95.310 9.527 9.865 58.628 Approx polarizability: 74.657 1.679 72.782 13.551 10.554 48.713 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 --- -681.2870 -1.1717 -0.9593 -0.3488 0.2234 0.3644 Low frequencies --- 0.7596 27.9926 39.2033 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 134.9405602 23.3888913 98.3679097 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 -- -681.2870 27.9926 39.2033 Red. masses -- 3.0104 5.3175 3.8003 Frc consts -- 0.8232 0.0025 0.0034 IR Inten -- 20.4160 4.1108 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.10 0.00 0.00 0.02 -0.01 -0.04 0.00 2 6 0.26 -0.14 -0.12 0.00 0.02 -0.02 0.03 -0.05 -0.03 3 6 -0.20 -0.02 -0.01 0.00 -0.02 0.08 0.05 0.00 0.02 4 6 -0.02 0.12 0.01 -0.01 -0.02 0.08 0.00 -0.02 0.05 5 1 0.46 -0.17 -0.33 0.04 0.04 -0.05 0.06 -0.05 -0.06 6 1 0.40 0.23 -0.15 0.05 -0.02 0.06 0.07 0.01 0.02 7 1 0.12 0.18 -0.22 -0.03 -0.04 0.11 -0.03 -0.02 0.08 8 1 -0.12 -0.10 0.34 0.01 0.01 0.00 -0.03 -0.05 0.00 9 6 -0.07 0.00 0.02 -0.02 -0.03 0.11 0.08 0.02 0.02 10 6 -0.02 -0.01 0.03 -0.07 0.02 -0.02 -0.01 -0.05 -0.04 11 8 0.00 -0.01 0.00 -0.10 -0.05 0.33 0.11 0.01 0.02 12 8 -0.01 -0.01 0.02 -0.19 0.04 0.01 0.04 -0.08 -0.06 13 8 -0.04 0.01 -0.01 0.11 0.00 -0.17 0.08 0.06 -0.01 14 8 -0.01 0.00 0.01 0.04 0.01 -0.08 -0.14 0.00 -0.01 15 6 -0.02 0.01 -0.01 0.14 0.02 -0.20 0.13 0.10 -0.02 16 1 -0.01 0.01 -0.01 0.34 0.22 -0.01 0.24 0.19 0.07 17 1 -0.01 0.01 -0.01 -0.11 -0.14 -0.09 0.03 0.01 0.04 18 1 -0.03 0.02 -0.01 0.22 0.01 -0.54 0.16 0.11 -0.19 19 6 0.00 0.00 0.00 0.07 0.00 -0.10 -0.36 0.03 0.05 20 1 0.00 0.00 0.00 0.12 0.07 0.03 -0.41 -0.13 0.13 21 1 0.00 -0.01 0.00 -0.05 -0.03 -0.14 -0.42 0.13 0.04 22 1 0.00 -0.01 0.00 0.19 -0.04 -0.19 -0.39 0.10 0.04 4 5 6 A A A Frequencies -- 40.0463 83.0889 96.3851 Red. masses -- 1.0964 8.4213 1.0791 Frc consts -- 0.0010 0.0343 0.0059 IR Inten -- 0.1932 0.2919 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.01 -0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.02 0.03 -0.05 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.06 -0.08 0.01 -0.01 -0.01 5 1 -0.01 0.01 0.02 -0.08 0.00 0.11 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.01 -0.03 0.00 7 1 0.01 0.00 -0.01 0.03 0.10 -0.14 0.01 -0.01 -0.01 8 1 0.00 0.00 0.02 -0.03 0.01 0.02 0.02 0.00 -0.01 9 6 -0.01 0.00 -0.02 -0.07 0.02 0.06 0.00 -0.01 0.01 10 6 0.01 0.00 0.00 0.11 -0.05 -0.02 -0.01 0.01 0.01 11 8 0.00 0.01 -0.04 -0.19 0.01 0.30 0.02 -0.02 0.01 12 8 0.02 -0.01 0.00 0.44 -0.19 -0.13 -0.03 0.01 0.01 13 8 -0.02 0.00 0.01 0.01 0.03 -0.12 0.00 0.01 0.00 14 8 0.01 0.00 0.00 -0.17 0.07 0.03 -0.02 0.01 0.00 15 6 -0.03 0.00 0.05 -0.11 0.01 0.12 0.02 0.02 0.00 16 1 0.21 0.41 0.37 -0.29 0.07 0.08 0.04 0.02 0.00 17 1 -0.43 -0.34 0.28 0.01 -0.03 0.18 0.03 0.03 0.00 18 1 0.13 -0.07 -0.49 -0.13 -0.01 0.27 0.01 0.04 -0.01 19 6 0.02 0.00 -0.01 0.02 0.00 -0.16 0.01 0.00 -0.04 20 1 0.02 0.00 -0.03 0.05 0.11 -0.32 -0.10 -0.12 -0.59 21 1 0.04 -0.01 0.00 0.13 -0.18 -0.14 0.55 -0.01 0.14 22 1 0.01 0.00 0.00 0.00 0.03 -0.16 -0.42 0.12 0.32 7 8 9 A A A Frequencies -- 100.2752 132.8559 161.2491 Red. masses -- 3.6781 4.1312 4.0954 Frc consts -- 0.0218 0.0430 0.0627 IR Inten -- 0.8268 7.8218 5.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.05 0.01 -0.03 0.08 -0.02 0.05 -0.08 2 6 0.00 -0.03 -0.13 0.02 -0.02 0.04 -0.01 -0.02 0.09 3 6 0.07 0.11 0.08 0.05 0.08 -0.06 -0.01 0.03 -0.02 4 6 -0.10 0.06 0.14 0.03 0.01 0.01 0.02 0.15 -0.18 5 1 0.07 -0.10 -0.21 -0.01 0.01 0.07 -0.09 -0.08 0.16 6 1 0.19 0.18 0.05 0.00 0.13 -0.05 -0.11 -0.13 -0.01 7 1 -0.22 0.07 0.29 0.03 0.00 0.02 0.07 0.29 -0.32 8 1 -0.19 -0.01 -0.11 -0.02 -0.05 0.14 -0.06 0.04 -0.14 9 6 0.02 0.08 0.06 0.04 0.07 -0.10 -0.02 0.05 0.07 10 6 0.03 -0.01 -0.09 0.03 -0.05 0.00 0.08 -0.05 0.07 11 8 -0.07 0.11 0.00 -0.06 0.07 0.03 -0.04 0.05 0.07 12 8 0.09 0.06 -0.08 -0.11 -0.02 0.04 -0.01 -0.10 0.08 13 8 0.06 -0.06 0.05 0.12 0.03 -0.24 -0.04 0.00 0.16 14 8 0.00 -0.07 0.00 0.16 -0.07 -0.06 0.21 -0.02 -0.05 15 6 -0.02 -0.19 -0.09 -0.13 -0.04 0.16 -0.01 -0.08 -0.12 16 1 0.00 -0.20 -0.09 -0.45 0.12 0.12 0.13 -0.16 -0.11 17 1 -0.17 -0.15 -0.15 0.00 -0.15 0.28 -0.18 0.00 -0.22 18 1 0.06 -0.31 -0.14 -0.12 -0.13 0.36 0.05 -0.13 -0.23 19 6 0.03 -0.03 0.12 -0.10 -0.03 0.07 -0.14 -0.02 -0.07 20 1 -0.01 -0.07 -0.05 -0.19 -0.24 0.01 -0.24 -0.27 -0.06 21 1 0.24 0.06 0.19 0.00 0.12 0.10 -0.16 0.05 -0.07 22 1 -0.13 -0.06 0.31 -0.26 0.06 0.18 -0.25 0.17 -0.08 10 11 12 A A A Frequencies -- 175.2648 240.0419 271.2467 Red. masses -- 5.0024 4.1685 5.3712 Frc consts -- 0.0905 0.1415 0.2328 IR Inten -- 2.1258 6.2944 21.2815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.10 0.11 -0.02 0.13 -0.06 0.02 0.08 2 6 0.02 -0.09 0.03 0.01 0.06 0.07 -0.09 0.06 0.00 3 6 0.06 0.03 -0.01 0.04 0.04 -0.12 -0.18 -0.12 0.03 4 6 0.00 0.12 -0.12 0.12 0.04 -0.12 -0.10 -0.05 -0.02 5 1 0.03 -0.15 -0.01 -0.04 0.24 0.14 -0.06 0.08 -0.02 6 1 -0.02 -0.07 0.00 -0.07 -0.03 -0.08 -0.17 -0.16 0.02 7 1 0.00 0.27 -0.20 0.22 0.06 -0.25 -0.02 -0.05 -0.13 8 1 -0.10 -0.01 -0.19 0.12 -0.04 0.32 -0.04 0.01 0.22 9 6 0.13 0.09 0.00 0.02 0.06 0.00 0.02 0.02 0.04 10 6 -0.09 -0.02 0.12 -0.08 -0.03 -0.12 -0.02 0.05 -0.02 11 8 0.10 0.10 -0.02 0.00 0.06 0.07 0.35 -0.08 0.10 12 8 -0.13 -0.03 0.12 -0.11 -0.14 -0.13 0.08 0.04 -0.05 13 8 0.17 -0.01 -0.03 -0.01 0.04 0.10 0.05 0.10 -0.04 14 8 -0.23 0.04 0.13 -0.13 -0.06 -0.07 0.06 0.04 -0.05 15 6 -0.01 -0.16 0.03 -0.02 -0.03 -0.05 -0.19 -0.15 -0.07 16 1 -0.15 -0.09 0.01 0.04 -0.08 -0.05 -0.35 -0.10 -0.11 17 1 -0.08 -0.18 0.04 -0.12 0.02 -0.11 -0.39 -0.15 -0.11 18 1 0.06 -0.31 0.09 0.02 -0.08 -0.10 -0.05 -0.42 -0.04 19 6 0.05 -0.05 -0.14 0.09 0.00 0.19 0.00 0.07 0.01 20 1 0.14 0.18 -0.17 0.14 0.13 0.18 -0.01 0.02 0.03 21 1 0.00 -0.32 -0.17 0.20 0.16 0.23 0.01 0.13 0.02 22 1 0.19 -0.07 -0.28 0.09 -0.23 0.36 -0.02 0.06 0.05 13 14 15 A A A Frequencies -- 300.5969 349.9975 404.3540 Red. masses -- 4.9634 3.3686 5.0088 Frc consts -- 0.2642 0.2431 0.4825 IR Inten -- 14.3806 1.1754 4.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 0.11 -0.07 -0.02 0.19 0.15 0.12 -0.06 2 6 0.01 -0.04 -0.06 -0.10 0.03 0.02 0.04 0.10 0.09 3 6 0.09 0.06 -0.23 -0.05 -0.04 0.01 0.00 0.01 0.21 4 6 0.06 -0.15 0.01 -0.05 0.10 -0.13 0.16 0.13 0.05 5 1 -0.04 0.03 0.02 -0.08 0.15 0.04 0.00 0.22 0.14 6 1 0.07 0.14 -0.20 -0.14 -0.18 0.02 -0.06 -0.02 0.21 7 1 0.04 -0.33 0.13 0.08 0.28 -0.39 0.18 0.21 -0.03 8 1 0.07 -0.17 0.31 -0.14 -0.11 0.53 0.20 0.19 -0.30 9 6 0.03 0.08 -0.08 0.03 -0.02 0.04 -0.07 -0.03 0.09 10 6 0.03 -0.03 -0.01 -0.05 0.01 -0.06 -0.04 -0.04 -0.09 11 8 -0.01 0.05 0.12 -0.04 0.01 -0.04 0.05 -0.04 -0.04 12 8 0.03 0.24 0.05 0.06 0.17 -0.05 0.01 0.11 -0.08 13 8 -0.07 0.09 0.12 0.08 -0.12 0.00 -0.04 0.06 -0.07 14 8 -0.02 -0.06 0.09 0.01 -0.04 -0.02 -0.05 -0.19 0.05 15 6 -0.09 0.00 -0.08 0.16 -0.04 0.08 -0.10 0.04 -0.03 16 1 -0.02 -0.07 -0.09 0.19 -0.02 0.09 -0.16 0.06 -0.05 17 1 -0.23 0.07 -0.16 0.26 -0.06 0.11 -0.12 0.02 -0.03 18 1 -0.02 -0.09 -0.13 0.09 0.09 0.08 -0.07 -0.03 -0.01 19 6 -0.06 -0.12 -0.12 -0.03 -0.05 -0.03 -0.06 -0.26 -0.03 20 1 -0.07 -0.14 -0.15 -0.04 -0.08 -0.02 -0.07 -0.26 -0.06 21 1 -0.13 -0.29 -0.15 -0.05 -0.05 -0.04 -0.10 -0.34 -0.06 22 1 -0.04 0.02 -0.26 -0.03 -0.02 -0.05 -0.05 -0.15 -0.12 16 17 18 A A A Frequencies -- 492.4523 543.7812 617.0729 Red. masses -- 5.3131 4.3726 7.7765 Frc consts -- 0.7592 0.7618 1.7447 IR Inten -- 6.7811 4.4738 15.8741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.06 0.01 0.24 -0.03 -0.08 0.15 0.03 2 6 -0.02 -0.01 0.02 0.01 0.17 0.00 0.14 0.04 0.08 3 6 0.25 0.21 -0.04 -0.14 0.06 -0.16 -0.14 -0.05 0.00 4 6 -0.03 0.22 0.00 -0.09 -0.05 0.03 -0.10 -0.05 -0.03 5 1 -0.11 -0.01 0.10 0.07 0.15 -0.05 -0.18 -0.08 0.35 6 1 0.33 0.42 -0.03 0.12 0.29 -0.20 -0.29 -0.21 0.02 7 1 -0.14 0.40 0.06 -0.09 -0.38 0.21 -0.11 -0.23 0.08 8 1 -0.27 -0.07 0.17 0.14 0.29 -0.06 -0.07 0.13 0.06 9 6 -0.06 -0.11 -0.14 -0.01 0.07 -0.13 0.00 0.02 -0.01 10 6 0.06 -0.01 -0.01 -0.08 0.10 0.02 0.60 -0.18 -0.22 11 8 0.17 -0.22 0.09 0.07 0.01 0.08 0.01 0.01 0.01 12 8 -0.04 0.00 0.01 -0.01 -0.10 -0.04 -0.18 0.07 0.02 13 8 -0.14 -0.11 -0.04 0.01 -0.13 0.03 0.00 -0.03 0.00 14 8 -0.03 0.02 0.01 0.04 -0.06 0.10 -0.14 0.02 0.03 15 6 -0.03 0.02 -0.02 0.13 -0.07 0.05 0.03 -0.02 0.01 16 1 0.04 0.01 0.01 0.20 -0.07 0.08 0.04 -0.01 0.02 17 1 0.05 -0.01 0.02 0.22 -0.08 0.08 0.05 -0.02 0.02 18 1 -0.11 0.16 -0.06 0.04 0.11 0.01 0.00 0.03 0.00 19 6 0.00 0.02 0.00 -0.03 -0.14 0.00 0.01 0.01 0.01 20 1 0.01 0.03 -0.01 -0.05 -0.18 -0.04 0.03 0.07 -0.01 21 1 0.01 0.00 0.00 -0.06 -0.25 -0.02 0.00 0.00 0.01 22 1 0.01 0.00 0.00 -0.05 0.04 -0.11 0.04 -0.05 0.02 19 20 21 A A A Frequencies -- 632.7779 678.2496 723.7873 Red. masses -- 4.4448 3.8404 4.1305 Frc consts -- 1.0486 1.0409 1.2749 IR Inten -- 7.7595 34.6187 22.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.06 -0.05 -0.07 0.21 0.04 2 6 0.05 -0.12 0.19 -0.05 -0.03 0.03 0.11 0.02 0.17 3 6 -0.14 0.05 0.00 -0.01 0.09 -0.14 0.14 -0.05 -0.10 4 6 0.04 0.01 0.08 0.04 -0.02 -0.03 -0.16 -0.04 -0.09 5 1 -0.01 -0.10 0.22 -0.34 0.06 0.32 0.21 -0.03 0.05 6 1 -0.20 0.19 0.02 0.50 0.20 -0.24 0.52 0.02 -0.17 7 1 0.06 -0.02 0.05 -0.04 -0.29 0.21 -0.25 -0.25 0.17 8 1 0.03 0.08 -0.56 0.04 -0.07 0.03 -0.06 0.21 0.04 9 6 0.00 0.08 -0.18 -0.22 0.05 0.34 0.08 -0.13 0.08 10 6 -0.10 -0.15 0.04 0.00 -0.05 0.01 -0.08 -0.05 0.04 11 8 0.05 0.03 0.08 0.10 0.06 -0.07 -0.08 -0.08 -0.06 12 8 0.09 0.15 0.06 0.00 0.02 0.03 0.05 0.05 0.04 13 8 -0.03 -0.09 0.02 0.01 -0.06 -0.09 0.07 0.11 0.03 14 8 -0.07 -0.02 -0.22 -0.01 0.00 -0.03 -0.04 -0.04 -0.11 15 6 0.06 -0.04 0.02 0.03 -0.03 0.01 -0.03 0.03 -0.01 16 1 0.12 -0.03 0.05 0.06 0.00 0.04 -0.12 0.01 -0.06 17 1 0.13 -0.05 0.05 0.12 -0.05 0.05 -0.17 0.07 -0.08 18 1 -0.02 0.12 -0.01 -0.04 0.11 0.01 0.10 -0.23 0.04 19 6 0.00 0.05 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 20 1 0.05 0.12 0.08 0.01 0.03 0.01 0.01 0.01 0.04 21 1 0.06 0.29 0.03 0.01 0.06 0.00 0.02 0.10 0.01 22 1 0.03 -0.24 0.20 0.01 -0.04 0.03 0.01 -0.19 0.10 22 23 24 A A A Frequencies -- 799.4268 867.5930 895.0847 Red. masses -- 1.5599 1.4119 1.7258 Frc consts -- 0.5873 0.6262 0.8146 IR Inten -- 7.3548 63.8987 22.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.07 0.05 0.06 -0.12 -0.03 -0.04 0.03 2 6 -0.09 0.01 -0.01 -0.01 0.01 -0.04 0.10 -0.07 0.00 3 6 -0.08 -0.05 0.03 0.01 0.00 0.05 -0.06 0.03 0.01 4 6 0.01 0.02 0.04 0.03 0.03 -0.02 0.04 0.09 -0.06 5 1 -0.38 0.10 0.29 -0.10 -0.04 0.04 -0.31 0.16 0.42 6 1 0.60 0.48 -0.10 -0.18 -0.15 0.07 -0.20 -0.11 0.02 7 1 0.07 0.16 -0.13 -0.14 -0.19 0.32 -0.20 -0.34 0.49 8 1 0.02 -0.07 0.15 -0.13 -0.19 0.81 -0.24 -0.09 -0.18 9 6 0.04 -0.03 -0.07 0.01 0.01 -0.02 0.00 -0.04 -0.02 10 6 0.03 -0.01 -0.01 -0.01 -0.01 0.04 -0.06 0.02 -0.03 11 8 -0.04 -0.03 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.01 12 8 -0.01 0.00 0.00 0.02 -0.01 0.05 -0.01 0.00 -0.06 13 8 0.05 0.06 0.04 -0.01 -0.01 0.00 0.03 0.04 0.02 14 8 0.00 0.00 0.01 -0.02 -0.01 -0.05 0.03 0.01 0.05 15 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 0.02 16 1 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.03 -0.02 -0.01 17 1 -0.06 0.02 -0.02 0.02 -0.01 0.01 -0.05 0.01 -0.02 18 1 0.10 -0.15 0.04 -0.03 0.05 -0.01 0.10 -0.15 0.04 19 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.01 20 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 -0.04 21 1 0.00 0.01 0.00 0.01 0.06 0.01 -0.01 -0.09 -0.01 22 1 0.00 0.01 0.00 0.01 -0.14 0.07 -0.01 0.19 -0.09 25 26 27 A A A Frequencies -- 938.2971 952.8960 977.5828 Red. masses -- 2.3200 1.9837 2.3080 Frc consts -- 1.2034 1.0613 1.2995 IR Inten -- 8.1691 22.1163 26.7870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 0.00 -0.04 0.06 0.03 0.01 -0.11 2 6 0.14 -0.06 0.05 -0.07 0.01 0.05 -0.07 -0.06 0.20 3 6 0.07 -0.08 0.03 -0.01 -0.10 0.10 0.00 0.03 -0.03 4 6 -0.09 -0.10 0.03 0.04 0.06 -0.14 0.01 -0.02 0.03 5 1 -0.31 0.18 0.50 0.22 -0.07 -0.24 0.46 -0.29 -0.37 6 1 0.18 -0.09 -0.01 0.54 0.11 -0.03 -0.08 0.10 0.00 7 1 0.01 0.27 -0.29 -0.19 -0.38 0.41 0.02 0.01 0.01 8 1 -0.16 -0.07 0.17 0.08 0.03 -0.13 -0.14 -0.14 0.35 9 6 0.08 0.04 0.01 0.08 0.03 -0.03 -0.04 -0.01 0.00 10 6 -0.08 0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.06 -0.08 11 8 0.02 0.08 0.02 0.01 0.06 0.02 0.00 -0.02 -0.01 12 8 -0.01 0.01 -0.07 -0.01 0.00 -0.01 -0.02 0.03 -0.09 13 8 -0.04 -0.08 -0.02 -0.03 -0.06 -0.01 0.01 0.03 0.00 14 8 0.03 0.00 0.05 0.00 0.00 0.02 0.02 -0.03 0.08 15 6 -0.09 0.03 -0.04 -0.07 0.03 -0.03 0.04 -0.02 0.02 16 1 0.04 0.04 0.03 0.02 0.04 0.02 -0.01 -0.02 -0.01 17 1 0.11 -0.03 0.05 0.09 -0.04 0.04 -0.04 0.01 -0.02 18 1 -0.22 0.32 -0.09 -0.18 0.26 -0.07 0.08 -0.11 0.03 19 6 0.01 0.04 0.02 0.01 0.02 0.00 0.04 0.12 0.02 20 1 -0.01 0.00 -0.04 -0.01 -0.01 -0.01 -0.03 -0.04 -0.06 21 1 -0.01 -0.12 -0.01 -0.01 -0.02 0.00 -0.05 -0.16 -0.02 22 1 -0.01 0.22 -0.11 -0.01 0.07 -0.03 -0.03 0.44 -0.20 28 29 30 A A A Frequencies -- 1066.4214 1066.8532 1076.2539 Red. masses -- 1.3049 1.2717 2.5348 Frc consts -- 0.8744 0.8528 1.7299 IR Inten -- 6.8865 5.9628 8.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.13 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 5 1 -0.04 0.01 0.03 -0.01 0.01 0.01 0.14 -0.12 -0.05 6 1 -0.02 -0.01 0.00 0.02 -0.03 0.00 0.06 0.05 -0.03 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.12 -0.10 -0.06 8 1 0.06 0.03 0.00 0.05 0.02 0.01 -0.70 -0.34 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.15 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 13 8 0.02 0.00 -0.01 -0.04 0.00 0.04 0.00 0.00 0.00 14 8 -0.06 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.16 -0.02 15 6 -0.03 0.01 0.03 0.07 0.00 -0.11 0.00 0.00 -0.01 16 1 0.14 -0.13 0.01 -0.53 0.48 -0.04 -0.02 0.03 0.01 17 1 -0.06 0.11 -0.08 0.22 -0.39 0.30 0.04 -0.04 0.03 18 1 -0.02 0.04 -0.08 0.04 -0.13 0.28 -0.03 0.04 0.01 19 6 0.12 0.02 -0.06 0.03 0.01 -0.01 0.01 -0.22 0.01 20 1 -0.17 -0.65 0.26 -0.05 -0.17 0.06 -0.02 -0.23 0.14 21 1 -0.19 0.47 -0.09 -0.05 0.12 -0.03 -0.04 0.22 0.01 22 1 -0.20 0.27 0.06 -0.05 0.08 0.01 -0.06 -0.19 0.12 31 32 33 A A A Frequencies -- 1097.1242 1111.3489 1115.5350 Red. masses -- 1.9692 2.4516 1.8050 Frc consts -- 1.3966 1.7841 1.3234 IR Inten -- 11.0942 23.9577 124.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.02 -0.04 -0.01 0.02 0.00 0.00 2 6 0.04 -0.01 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.02 3 6 0.02 -0.05 0.03 -0.09 0.04 -0.09 -0.02 0.01 -0.04 4 6 -0.02 -0.04 -0.05 0.01 0.02 0.03 0.01 0.01 0.02 5 1 0.05 0.04 0.03 0.02 -0.07 -0.02 0.02 -0.01 -0.01 6 1 0.06 -0.01 0.01 -0.21 0.04 -0.05 -0.07 0.01 -0.02 7 1 -0.51 0.53 0.29 -0.41 0.49 0.31 -0.11 0.15 0.09 8 1 0.46 0.12 0.12 0.42 0.11 0.08 -0.04 -0.02 -0.03 9 6 -0.04 0.03 -0.02 0.02 -0.04 0.03 0.04 -0.03 0.03 10 6 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.00 11 8 0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.02 -0.04 -0.01 12 8 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 13 8 -0.11 0.07 -0.05 0.16 -0.08 0.08 0.01 0.12 0.01 14 8 0.00 0.08 -0.02 0.00 0.07 -0.03 0.01 -0.06 0.05 15 6 0.11 -0.10 0.06 -0.14 0.11 -0.08 -0.03 -0.15 -0.03 16 1 0.05 -0.10 0.01 0.00 0.11 0.01 0.23 0.04 0.16 17 1 -0.06 0.03 -0.06 0.13 -0.06 0.09 0.43 -0.21 0.14 18 1 0.08 -0.08 0.00 -0.12 0.13 0.00 -0.35 0.53 -0.10 19 6 0.01 -0.08 0.03 0.01 -0.07 0.05 -0.03 0.05 -0.07 20 1 -0.01 -0.09 0.01 -0.01 -0.06 -0.04 0.02 0.10 0.06 21 1 -0.03 -0.02 0.01 -0.04 -0.14 0.02 0.06 0.20 -0.01 22 1 -0.03 0.07 -0.03 -0.01 0.15 -0.08 0.01 -0.26 0.13 34 35 36 A A A Frequencies -- 1122.7074 1145.2916 1172.3227 Red. masses -- 1.7757 1.1902 2.6011 Frc consts -- 1.3187 0.9199 2.1062 IR Inten -- 45.0653 26.8668 226.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.04 -0.02 0.03 2 6 0.02 -0.02 0.05 -0.01 0.05 -0.01 -0.01 0.03 0.03 3 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.02 -0.05 4 6 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.04 -0.01 0.03 5 1 0.04 -0.03 0.01 0.24 0.72 -0.14 -0.13 -0.47 0.05 6 1 0.01 -0.01 -0.02 0.03 -0.08 -0.04 0.10 -0.18 -0.09 7 1 -0.22 0.24 0.14 -0.20 0.26 0.13 -0.20 0.32 0.17 8 1 0.08 0.00 0.03 -0.45 -0.19 -0.14 -0.30 -0.13 -0.14 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 -0.01 0.02 10 6 0.01 0.06 -0.01 0.01 -0.07 0.00 0.08 0.22 0.06 11 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 12 8 -0.01 0.00 -0.05 0.01 -0.01 0.05 0.00 -0.01 0.02 13 8 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.05 -0.02 -0.02 14 8 0.03 -0.06 0.10 -0.01 -0.01 0.00 -0.07 -0.16 -0.10 15 6 0.00 0.09 0.01 0.00 0.01 0.00 0.02 0.01 0.01 16 1 -0.12 -0.01 -0.08 -0.02 0.00 -0.01 -0.08 -0.03 -0.05 17 1 -0.21 0.10 -0.06 -0.03 0.01 -0.01 -0.12 0.03 -0.03 18 1 0.17 -0.25 0.05 0.02 -0.03 0.01 0.04 -0.05 -0.01 19 6 -0.05 0.05 -0.13 0.01 0.02 0.00 0.01 0.09 0.04 20 1 0.06 0.18 0.14 0.00 0.00 -0.01 -0.10 -0.15 -0.17 21 1 0.11 0.45 -0.02 -0.01 -0.02 0.00 -0.07 -0.39 -0.03 22 1 0.01 -0.52 0.28 0.00 0.05 -0.02 0.08 0.09 -0.11 37 38 39 A A A Frequencies -- 1192.2651 1237.4987 1237.8522 Red. masses -- 2.7297 1.0576 1.0599 Frc consts -- 2.2862 0.9542 0.9569 IR Inten -- 174.0499 41.1336 36.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.09 0.09 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 0.09 0.12 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.04 -0.02 -0.01 0.01 0.03 0.00 -0.02 -0.07 0.00 6 1 0.28 -0.73 -0.21 -0.02 0.04 0.01 0.00 0.00 0.00 7 1 0.12 -0.04 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 8 1 0.17 0.07 0.00 0.02 0.00 0.01 -0.05 -0.01 -0.02 9 6 0.24 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.11 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.02 0.06 0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.04 0.00 0.03 -0.02 0.00 0.06 0.00 0.00 0.01 16 1 -0.17 -0.07 -0.10 -0.39 -0.02 -0.15 -0.04 0.00 -0.01 17 1 -0.22 0.03 -0.06 0.51 0.14 -0.02 0.07 0.02 0.00 18 1 0.00 0.05 -0.08 0.21 -0.12 -0.68 0.03 -0.02 -0.08 19 6 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.03 20 1 0.04 0.06 0.05 -0.02 -0.04 -0.02 0.18 0.35 0.10 21 1 0.02 0.12 0.02 0.04 0.03 0.02 -0.46 -0.25 -0.18 22 1 -0.04 0.02 0.01 0.06 -0.02 -0.05 -0.51 0.11 0.47 40 41 42 A A A Frequencies -- 1243.0554 1244.6909 1251.2608 Red. masses -- 1.1720 1.1697 1.4392 Frc consts -- 1.0670 1.0677 1.3276 IR Inten -- 25.6015 29.4894 176.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.02 0.03 0.03 -0.03 -0.06 -0.05 2 6 -0.01 0.04 -0.02 0.00 0.04 -0.03 0.01 -0.06 0.04 3 6 0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 0.04 0.02 4 6 0.02 -0.01 0.02 0.03 -0.02 -0.02 -0.04 0.02 0.00 5 1 -0.10 -0.28 0.02 -0.08 -0.25 0.01 0.15 0.45 -0.02 6 1 0.16 -0.28 -0.07 -0.15 0.26 0.05 0.01 -0.01 0.01 7 1 -0.05 0.12 0.05 -0.07 0.11 0.05 0.10 -0.19 -0.08 8 1 -0.15 -0.03 -0.06 -0.17 -0.03 -0.06 0.27 0.05 0.10 9 6 -0.04 0.01 -0.03 0.02 0.00 0.02 0.01 -0.01 0.00 10 6 -0.02 -0.04 -0.01 -0.02 -0.05 -0.01 0.05 0.11 0.02 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.04 15 6 -0.03 -0.03 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 16 1 0.16 0.33 0.26 -0.17 -0.33 -0.26 0.01 0.01 0.01 17 1 0.25 0.26 -0.20 -0.21 -0.26 0.21 -0.01 0.01 -0.01 18 1 0.08 -0.21 0.09 -0.06 0.19 -0.12 -0.01 0.00 0.02 19 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 -0.04 20 1 0.06 0.05 0.38 0.07 0.06 0.41 0.06 0.02 0.55 21 1 0.33 -0.04 0.10 0.34 -0.05 0.10 0.35 -0.32 0.08 22 1 -0.07 0.17 -0.07 -0.09 0.19 -0.07 -0.18 0.16 0.03 43 44 45 A A A Frequencies -- 1256.5215 1333.1438 1334.6786 Red. masses -- 1.4463 1.1813 1.2012 Frc consts -- 1.3454 1.2370 1.2608 IR Inten -- 166.8576 60.7704 62.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 3 6 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 -0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.00 6 1 -0.37 0.66 0.13 0.02 -0.04 -0.01 -0.04 0.07 0.01 7 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 6 0.14 -0.03 0.09 -0.02 0.01 -0.01 0.05 -0.01 0.02 10 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 -0.01 -0.03 0.00 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 8 -0.06 -0.03 -0.03 0.03 -0.01 0.01 -0.05 0.01 -0.02 14 8 0.00 0.00 0.00 0.01 0.05 0.01 0.01 0.03 0.01 15 6 0.00 -0.03 0.00 0.03 -0.03 0.01 -0.05 0.05 -0.02 16 1 -0.02 0.36 0.20 -0.24 0.16 0.00 0.40 -0.27 0.00 17 1 -0.01 0.31 -0.29 -0.20 0.14 -0.17 0.34 -0.23 0.27 18 1 0.01 -0.09 0.10 -0.11 0.26 -0.07 0.19 -0.44 0.11 19 6 0.00 0.00 0.00 0.01 0.07 -0.02 0.00 0.04 -0.01 20 1 0.01 0.02 0.01 -0.18 -0.43 0.14 -0.11 -0.26 0.09 21 1 0.01 0.01 0.00 0.01 -0.50 -0.04 0.00 -0.30 -0.02 22 1 -0.01 0.02 0.00 0.08 -0.41 0.26 0.05 -0.25 0.16 46 47 48 A A A Frequencies -- 1413.0254 1471.2189 1522.0750 Red. masses -- 7.1913 7.8056 6.3501 Frc consts -- 8.4598 9.9543 8.6677 IR Inten -- 7.0703 19.7778 32.4455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.20 -0.10 0.23 0.24 0.13 0.39 -0.24 -0.01 2 6 0.23 0.33 0.05 -0.17 -0.33 -0.07 0.06 0.20 0.03 3 6 -0.17 0.32 0.15 -0.06 0.38 0.21 0.02 0.11 0.07 4 6 0.14 -0.24 -0.15 -0.02 -0.32 -0.22 -0.44 0.09 -0.07 5 1 0.18 -0.24 -0.03 -0.08 0.18 -0.04 -0.01 -0.34 0.06 6 1 0.42 -0.06 -0.03 0.22 -0.19 0.07 -0.16 0.01 0.10 7 1 0.02 0.17 -0.23 -0.29 0.22 -0.09 -0.21 -0.32 -0.18 8 1 -0.06 -0.17 0.21 -0.28 0.03 -0.17 0.00 -0.36 -0.23 9 6 0.08 -0.02 0.02 0.03 -0.01 -0.01 0.02 0.02 0.00 10 6 -0.06 -0.06 0.00 0.04 0.06 0.00 -0.01 -0.05 -0.01 11 8 -0.01 -0.06 -0.01 -0.01 -0.05 0.00 -0.01 -0.04 0.00 12 8 0.02 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1799.3490 1809.7873 2665.2355 Red. masses -- 12.3114 12.3794 1.0912 Frc consts -- 23.4849 23.8893 4.5669 IR Inten -- 505.5223 294.1356 64.6829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.05 0.01 -0.07 0.04 0.00 0.00 0.00 3 6 0.03 -0.06 0.01 0.03 -0.08 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.20 0.00 -0.08 -0.15 0.00 0.01 0.00 0.01 6 1 0.03 0.03 -0.02 0.05 0.03 -0.05 0.00 0.00 -0.01 7 1 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 8 1 -0.03 0.00 0.02 0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.08 0.51 0.09 0.08 0.60 0.08 0.00 0.00 0.00 10 6 0.14 -0.15 0.57 -0.11 0.17 -0.49 0.00 0.00 0.00 11 8 -0.08 -0.33 -0.06 -0.09 -0.38 -0.07 0.00 0.00 0.00 12 8 -0.09 0.08 -0.37 0.08 -0.07 0.32 0.00 0.00 0.00 13 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 14 8 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 1 0.03 0.01 0.01 0.04 0.00 0.02 0.00 0.00 0.00 17 1 0.05 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 -0.01 18 1 0.04 -0.06 0.02 0.05 -0.08 0.02 -0.01 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.07 -0.02 -0.04 20 1 0.03 0.02 0.02 -0.01 -0.06 -0.01 -0.73 0.32 0.06 21 1 0.03 0.04 0.01 -0.03 -0.04 -0.02 -0.15 -0.04 0.56 22 1 -0.01 0.08 -0.03 0.01 -0.08 0.04 -0.04 -0.06 -0.09 52 53 54 A A A Frequencies -- 2672.8351 2687.3021 2689.2099 Red. masses -- 1.0909 1.0910 1.0919 Frc consts -- 4.5919 4.6422 4.6526 IR Inten -- 60.9844 66.6925 59.9926 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 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.06 -0.06 0.00 16 1 0.23 0.33 -0.53 -0.01 -0.01 0.02 0.14 0.20 -0.42 17 1 0.08 -0.50 -0.53 0.01 -0.02 -0.02 -0.08 0.25 0.32 18 1 -0.03 -0.01 0.04 -0.04 -0.02 -0.01 0.66 0.34 0.15 19 6 0.00 0.00 0.00 0.04 0.01 0.07 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.31 0.15 0.07 -0.03 0.01 0.01 21 1 0.00 0.00 0.00 0.22 0.05 -0.57 0.01 0.00 -0.03 22 1 0.00 0.00 0.00 -0.45 -0.33 -0.41 -0.03 -0.02 -0.03 55 56 57 A A A Frequencies -- 2705.4383 2719.9904 2752.3926 Red. masses -- 1.0700 1.0699 1.0233 Frc consts -- 4.6143 4.6639 4.5676 IR Inten -- 124.3951 175.6930 33.7660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.01 -0.05 0.01 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.03 -0.18 0.66 -0.11 0.69 0.00 0.00 0.00 6 1 0.23 -0.07 0.93 0.06 -0.02 0.25 0.00 0.00 -0.02 7 1 -0.09 -0.04 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.01 8 1 -0.01 0.02 0.00 -0.03 0.06 0.01 0.01 -0.02 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 17 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 20 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.18 -0.04 21 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.16 -0.02 0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.32 -0.42 58 59 60 A A A Frequencies -- 2756.0462 2761.0811 2773.1944 Red. masses -- 1.0223 1.0772 1.0836 Frc consts -- 4.5753 4.8386 4.9099 IR Inten -- 28.7181 112.6084 164.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.04 -0.03 -0.01 -0.02 5 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.01 -0.06 6 1 0.00 0.00 -0.02 0.03 -0.01 0.11 0.00 0.00 0.01 7 1 -0.04 -0.02 -0.03 0.69 0.29 0.52 0.28 0.11 0.21 8 1 0.01 -0.02 0.00 0.15 -0.34 -0.06 -0.36 0.84 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.20 -0.25 0.46 -0.01 -0.01 0.02 -0.01 -0.01 0.02 17 1 0.05 -0.34 -0.40 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 1 0.55 0.30 0.12 0.03 0.02 0.01 0.02 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.02 22 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 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 -- 1397.547632380.128303259.43457 X 0.99988 0.00264 0.01555 Y -0.00247 0.99994 -0.01099 Z -0.01558 0.01095 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06198 0.03639 0.02657 Rotational constants (GHZ): 1.29136 0.75825 0.55370 1 imaginary frequencies ignored. Zero-point vibrational energy 406997.1 (Joules/Mol) 97.27465 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.28 56.40 57.62 119.55 138.68 (Kelvin) 144.27 191.15 232.00 252.17 345.37 390.26 432.49 503.57 581.77 708.53 782.38 887.83 910.43 975.85 1041.37 1150.20 1248.27 1287.83 1350.00 1371.00 1406.52 1534.34 1534.96 1548.49 1578.51 1598.98 1605.00 1615.32 1647.82 1686.71 1715.40 1780.48 1780.99 1788.48 1790.83 1800.28 1807.85 1918.09 1920.30 2033.03 2116.75 2189.92 2588.86 2603.88 3834.67 3845.61 3866.42 3869.17 3892.52 3913.45 3960.07 3965.33 3972.57 3990.00 Zero-point correction= 0.155017 (Hartree/Particle) Thermal correction to Energy= 0.168258 Thermal correction to Enthalpy= 0.169202 Thermal correction to Gibbs Free Energy= 0.112893 Sum of electronic and zero-point Energies= 0.003675 Sum of electronic and thermal Energies= 0.016916 Sum of electronic and thermal Enthalpies= 0.017860 Sum of electronic and thermal Free Energies= -0.038449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.583 45.006 118.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.762 Vibrational 103.806 39.045 46.449 Vibration 1 0.593 1.984 5.967 Vibration 2 0.594 1.981 5.299 Vibration 3 0.594 1.981 5.257 Vibration 4 0.600 1.961 3.817 Vibration 5 0.603 1.952 3.526 Vibration 6 0.604 1.949 3.449 Vibration 7 0.613 1.921 2.904 Vibration 8 0.622 1.890 2.535 Vibration 9 0.627 1.873 2.378 Vibration 10 0.657 1.779 1.803 Vibration 11 0.675 1.726 1.588 Vibration 12 0.693 1.673 1.414 Vibration 13 0.727 1.575 1.166 Vibration 14 0.770 1.461 0.947 Vibration 15 0.848 1.267 0.677 Vibration 16 0.899 1.153 0.557 Vibration 17 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.118280D-51 -51.927088 -119.566539 Total V=0 0.237486D+20 19.375638 44.614056 Vib (Bot) 0.115123D-65 -65.938840 -151.829789 Vib (Bot) 1 0.739723D+01 0.869069 2.001105 Vib (Bot) 2 0.527803D+01 0.722472 1.663553 Vib (Bot) 3 0.516659D+01 0.713204 1.642214 Vib (Bot) 4 0.247739D+01 0.393994 0.907204 Vib (Bot) 5 0.213071D+01 0.328524 0.756455 Vib (Bot) 6 0.204654D+01 0.311019 0.716149 Vib (Bot) 7 0.153338D+01 0.185648 0.427471 Vib (Bot) 8 0.125326D+01 0.098043 0.225751 Vib (Bot) 9 0.114783D+01 0.059879 0.137877 Vib (Bot) 10 0.816845D+00 -0.087860 -0.202306 Vib (Bot) 11 0.712040D+00 -0.147496 -0.339621 Vib (Bot) 12 0.632451D+00 -0.198973 -0.458152 Vib (Bot) 13 0.527146D+00 -0.278069 -0.640277 Vib (Bot) 14 0.439384D+00 -0.357156 -0.822382 Vib (Bot) 15 0.335973D+00 -0.473695 -1.090724 Vib (Bot) 16 0.290315D+00 -0.537131 -1.236789 Vib (Bot) 17 0.237723D+00 -0.623929 -1.436650 Vib (V=0) 0.231146D+06 5.363887 12.350806 Vib (V=0) 1 0.791411D+01 0.898402 2.068647 Vib (V=0) 2 0.580166D+01 0.763552 1.758144 Vib (V=0) 3 0.569073D+01 0.755168 1.738839 Vib (V=0) 4 0.302734D+01 0.481061 1.107684 Vib (V=0) 5 0.268859D+01 0.429524 0.989016 Vib (V=0) 6 0.260673D+01 0.416096 0.958096 Vib (V=0) 7 0.211284D+01 0.324866 0.748031 Vib (V=0) 8 0.184932D+01 0.267013 0.614819 Vib (V=0) 9 0.175201D+01 0.243536 0.560763 Vib (V=0) 10 0.145772D+01 0.163675 0.376877 Vib (V=0) 11 0.137006D+01 0.136739 0.314853 Vib (V=0) 12 0.130622D+01 0.116017 0.267139 Vib (V=0) 13 0.122656D+01 0.088687 0.204210 Vib (V=0) 14 0.116563D+01 0.066559 0.153258 Vib (V=0) 15 0.110239D+01 0.042337 0.097484 Vib (V=0) 16 0.107817D+01 0.032688 0.075267 Vib (V=0) 17 0.105364D+01 0.022690 0.052246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.117869D+07 6.071401 13.979918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010322 -0.000001120 0.000006774 2 6 0.000005608 0.000004276 -0.000002541 3 6 -0.000000887 -0.000002193 -0.000002033 4 6 0.000003952 -0.000000782 0.000000388 5 1 0.000000563 0.000000698 0.000000060 6 1 -0.000000159 -0.000000190 0.000000017 7 1 0.000000075 0.000000164 -0.000000693 8 1 -0.000000465 -0.000000875 -0.000003180 9 6 0.000000000 -0.000001555 0.000000862 10 6 0.000000301 0.000001078 0.000000229 11 8 0.000001604 0.000000993 0.000000289 12 8 -0.000000045 -0.000000181 0.000000507 13 8 0.000003228 -0.000000746 -0.000000963 14 8 0.000000851 -0.000000478 -0.000000706 15 6 -0.000001201 0.000000312 0.000000757 16 1 -0.000000339 0.000000053 -0.000000042 17 1 0.000000206 -0.000001152 -0.000000194 18 1 -0.000001263 0.000001489 0.000000926 19 6 -0.000000397 0.000000385 -0.000000168 20 1 -0.000001257 -0.000000056 -0.000000690 21 1 -0.000000088 0.000000320 0.000000286 22 1 0.000000034 -0.000000441 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010322 RMS 0.000002065 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 0.000008399 RMS 0.000002008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28623 0.00025 0.00120 0.00173 0.00500 Eigenvalues --- 0.01134 0.01218 0.01528 0.01830 0.02719 Eigenvalues --- 0.03353 0.04870 0.05100 0.05923 0.06004 Eigenvalues --- 0.06015 0.06042 0.06190 0.07078 0.08883 Eigenvalues --- 0.09189 0.10006 0.10107 0.11361 0.11433 Eigenvalues --- 0.12986 0.13368 0.14026 0.14283 0.14308 Eigenvalues --- 0.14553 0.14865 0.14992 0.17318 0.17799 Eigenvalues --- 0.19025 0.20618 0.21466 0.21985 0.25863 Eigenvalues --- 0.25877 0.26267 0.26283 0.26603 0.26997 Eigenvalues --- 0.27216 0.27601 0.27692 0.28859 0.35996 Eigenvalues --- 0.36150 0.39729 0.40157 0.49608 0.50266 Eigenvalues --- 0.51030 0.57992 0.76478 0.91100 0.91466 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R6 1 -0.40074 -0.39751 0.29688 -0.26827 0.25673 R1 D13 D4 A11 A3 1 0.25082 0.22532 0.22379 0.21330 0.20292 Angle between quadratic step and forces= 79.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063968 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69171 0.00001 0.00000 0.00002 0.00002 2.69173 R2 2.62049 -0.00001 0.00000 -0.00001 -0.00001 2.62047 R3 2.03245 0.00000 0.00000 0.00000 0.00000 2.03245 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.80256 0.00000 0.00000 0.00001 0.00001 2.80257 R6 2.68933 0.00000 0.00000 0.00001 0.00001 2.68933 R7 2.06991 0.00000 0.00000 0.00000 0.00000 2.06990 R8 2.80707 0.00000 0.00000 0.00000 0.00000 2.80707 R9 2.03752 0.00000 0.00000 0.00000 0.00000 2.03752 R10 2.28469 0.00000 0.00000 0.00001 0.00001 2.28469 R11 2.60404 0.00000 0.00000 0.00000 0.00000 2.60403 R12 2.28460 0.00000 0.00000 0.00000 0.00000 2.28460 R13 2.60853 0.00000 0.00000 0.00000 0.00000 2.60853 R14 2.74729 0.00000 0.00000 0.00001 0.00001 2.74730 R15 2.74859 0.00000 0.00000 0.00000 0.00000 2.74859 R16 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R17 2.06930 0.00000 0.00000 -0.00001 -0.00001 2.06928 R18 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R19 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 R20 2.06867 0.00000 0.00000 0.00000 0.00000 2.06868 R21 2.06733 0.00000 0.00000 0.00000 0.00000 2.06732 A1 1.81108 -0.00001 0.00000 0.00000 0.00000 1.81108 A2 2.19901 0.00000 0.00000 -0.00001 -0.00001 2.19900 A3 2.26682 0.00000 0.00000 0.00000 0.00000 2.26683 A4 2.09426 0.00000 0.00000 0.00001 0.00001 2.09427 A5 2.14808 0.00000 0.00000 0.00002 0.00002 2.14810 A6 1.98642 0.00000 0.00000 0.00000 0.00000 1.98642 A7 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A8 2.11483 0.00000 0.00000 -0.00002 -0.00002 2.11481 A9 1.96869 0.00000 0.00000 0.00002 0.00002 1.96870 A10 1.80171 0.00000 0.00000 0.00000 0.00000 1.80171 A11 2.27669 0.00000 0.00000 0.00001 0.00001 2.27670 A12 2.19935 0.00000 0.00000 -0.00001 -0.00001 2.19935 A13 2.24158 0.00000 0.00000 0.00001 0.00001 2.24159 A14 1.91297 0.00000 0.00000 0.00000 0.00000 1.91298 A15 2.12842 0.00000 0.00000 -0.00001 -0.00001 2.12841 A16 2.27429 0.00000 0.00000 -0.00001 -0.00001 2.27428 A17 1.87366 0.00000 0.00000 -0.00001 -0.00001 1.87365 A18 2.13431 0.00000 0.00000 0.00002 0.00002 2.13433 A19 2.03488 0.00000 0.00000 -0.00001 -0.00001 2.03486 A20 2.02982 0.00000 0.00000 0.00000 0.00000 2.02982 A21 1.89620 0.00000 0.00000 0.00008 0.00008 1.89628 A22 1.92548 0.00000 0.00000 -0.00008 -0.00008 1.92540 A23 1.79051 0.00000 0.00000 -0.00001 -0.00001 1.79050 A24 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 A25 1.95528 0.00000 0.00000 -0.00001 -0.00001 1.95527 A26 1.95645 0.00000 0.00000 0.00001 0.00001 1.95646 A27 1.87853 0.00000 0.00000 -0.00007 -0.00007 1.87847 A28 1.92979 0.00000 0.00000 0.00003 0.00003 1.92982 A29 1.79364 0.00000 0.00000 0.00002 0.00002 1.79365 A30 1.94082 0.00000 0.00000 0.00001 0.00001 1.94083 A31 1.95528 0.00000 0.00000 0.00001 0.00001 1.95529 A32 1.95888 0.00000 0.00000 -0.00001 -0.00001 1.95888 D1 -2.36627 0.00000 0.00000 -0.00001 -0.00001 -2.36628 D2 1.14551 0.00000 0.00000 -0.00008 -0.00008 1.14543 D3 0.66479 0.00000 0.00000 -0.00008 -0.00008 0.66471 D4 -2.10662 0.00000 0.00000 -0.00015 -0.00015 -2.10677 D5 0.35307 0.00000 0.00000 -0.00001 -0.00001 0.35306 D6 -2.67969 0.00000 0.00000 -0.00002 -0.00002 -2.67971 D7 -2.67195 0.00000 0.00000 0.00007 0.00007 -2.67189 D8 0.57847 0.00000 0.00000 0.00006 0.00006 0.57853 D9 0.19455 0.00000 0.00000 0.00028 0.00028 0.19483 D10 -2.99355 0.00000 0.00000 0.00032 0.00032 -2.99322 D11 -2.59746 0.00000 0.00000 0.00021 0.00021 -2.59726 D12 0.49763 0.00000 0.00000 0.00025 0.00025 0.49788 D13 1.04407 0.00000 0.00000 0.00004 0.00004 1.04411 D14 -2.19989 0.00000 0.00000 0.00006 0.00006 -2.19984 D15 -2.48836 0.00000 0.00000 0.00006 0.00006 -2.48830 D16 0.55087 0.00000 0.00000 0.00007 0.00007 0.55093 D17 2.49741 0.00000 0.00000 -0.00001 -0.00001 2.49740 D18 -0.66629 0.00000 0.00000 0.00004 0.00004 -0.66625 D19 -0.99973 0.00000 0.00000 0.00000 0.00000 -0.99972 D20 2.11975 0.00000 0.00000 0.00005 0.00005 2.11981 D21 3.11604 0.00000 0.00000 0.00005 0.00005 3.11609 D22 -0.04597 0.00000 0.00000 0.00009 0.00009 -0.04587 D23 2.98343 0.00000 0.00000 -0.00043 -0.00043 2.98301 D24 -0.20010 0.00000 0.00000 -0.00039 -0.00039 -0.20049 D25 -1.27566 0.00000 0.00000 0.00118 0.00118 -1.27448 D26 0.84784 0.00000 0.00000 0.00119 0.00119 0.84903 D27 2.93499 0.00000 0.00000 0.00116 0.00116 2.93615 D28 -1.32455 0.00000 0.00000 -0.00036 -0.00036 -1.32492 D29 0.79845 0.00000 0.00000 -0.00037 -0.00037 0.79807 D30 2.89223 0.00000 0.00000 -0.00036 -0.00036 2.89187 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002239 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-3.681568D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H10O4|VHP115|15-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.0197415135,0.096939017,-0.332875716|C,-0.0 182973753,0.9737713984,-0.8399878655|C,-1.8573005223,1.9373798912,-1.2 062761342|C,-2.1609875837,0.883923607,-0.2989145939|H,0.6755914829,0.6 242175004,-1.6120334957|H,-1.6272551472,1.7589730194,-2.2622298376|H,- 3.038484283,0.8170043738,0.3240280641|H,-0.9017529421,-0.955226577,-0. 1437062268|C,-2.2956667877,3.3315103921,-0.9402794018|C,0.4576890364,2 .1703591162,-0.1044212984|O,-1.7075304939,4.3617108486,-1.1736786003|O ,0.2648644608,2.5136980648,1.0386097214|O,-3.5542107294,3.3213727187,- 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 10:39:01 2017.