Entering Link 1 = C:\G09W\l1.exe PID= 13428. 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 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ ext_TS_PM6.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 0.29917 0.22641 -0.68273 H 0.31424 -0.41594 -1.56007 C 1.25782 1.37195 -0.65579 H 1.10864 2.3022 -1.16919 C 2.25054 0.92425 0.12906 H 3.19055 1.34822 0.41759 C 1.736 -0.4107 0.57016 H 1.23966 -0.4511 1.54113 C 2.37073 -1.65731 0.07594 H 3.23893 -1.93209 0.69621 H 1.67464 -2.50923 0.09819 H 2.73479 -1.56596 -0.95827 C -0.9744 0.34167 0.02499 O -1.29012 1.01011 0.985 O -1.8818 -0.53825 -0.55078 C -3.20618 -0.5843 0.03729 H -3.74001 0.33563 -0.21972 H -3.13464 -0.6955 1.12426 H -3.65347 -1.46291 -0.43742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.494 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4616 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0729 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3424 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4971 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1004 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.2117 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.3889 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.4498 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.095 calculate D2E/DX2 analytically ! ! R18 R(16,19) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.2949 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 116.6999 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 119.3369 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.5383 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 103.2587 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 132.2025 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 132.4306 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 102.4438 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 125.1251 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 116.8393 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.2676 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.3802 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 111.0469 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 111.9102 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 112.6391 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.0984 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 106.8065 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.0144 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 130.86 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 108.5779 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 120.5116 calculate D2E/DX2 analytically ! ! A22 A(13,15,16) 116.6645 calculate D2E/DX2 analytically ! ! A23 A(15,16,17) 108.8864 calculate D2E/DX2 analytically ! ! A24 A(15,16,18) 110.2546 calculate D2E/DX2 analytically ! ! A25 A(15,16,19) 102.8818 calculate D2E/DX2 analytically ! ! A26 A(17,16,18) 110.5126 calculate D2E/DX2 analytically ! ! A27 A(17,16,19) 111.9461 calculate D2E/DX2 analytically ! ! A28 A(18,16,19) 112.074 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 79.6135 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -100.612 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) -70.8466 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,5) 108.9279 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) -177.019 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,15) 5.6193 calculate D2E/DX2 analytically ! ! D7 D(3,1,13,14) -26.3877 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,15) 156.2506 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 176.3998 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -3.8383 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -3.8509 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 175.911 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -96.5196 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 110.3468 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 83.2656 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -69.8681 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) 85.4744 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,11) -154.9003 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,12) -34.2719 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,10) -67.5186 calculate D2E/DX2 analytically ! ! D21 D(8,7,9,11) 52.1067 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,12) 172.7351 calculate D2E/DX2 analytically ! ! D23 D(1,13,15,16) 178.9194 calculate D2E/DX2 analytically ! ! D24 D(14,13,15,16) 1.2353 calculate D2E/DX2 analytically ! ! D25 D(13,15,16,17) 71.9644 calculate D2E/DX2 analytically ! ! D26 D(13,15,16,18) -49.4353 calculate D2E/DX2 analytically ! ! D27 D(13,15,16,19) -169.1254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 114. 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 0.299172 0.226407 -0.682726 2 1 0 0.314240 -0.415935 -1.560070 3 6 0 1.257820 1.371950 -0.655793 4 1 0 1.108644 2.302201 -1.169188 5 6 0 2.250544 0.924249 0.129062 6 1 0 3.190549 1.348215 0.417588 7 6 0 1.735998 -0.410703 0.570159 8 1 0 1.239659 -0.451095 1.541126 9 6 0 2.370726 -1.657314 0.075944 10 1 0 3.238931 -1.932094 0.696210 11 1 0 1.674638 -2.509225 0.098188 12 1 0 2.734785 -1.565962 -0.958266 13 6 0 -0.974402 0.341668 0.024985 14 8 0 -1.290120 1.010113 0.985004 15 8 0 -1.881802 -0.538249 -0.550782 16 6 0 -3.206182 -0.584296 0.037286 17 1 0 -3.740013 0.335631 -0.219715 18 1 0 -3.134640 -0.695502 1.124263 19 1 0 -3.653470 -1.462908 -0.437416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087457 0.000000 3 C 1.493988 2.214632 0.000000 4 H 2.280529 2.858694 1.072937 0.000000 5 C 2.225721 2.898022 1.342362 2.210914 0.000000 6 H 3.290776 3.911075 2.210916 2.786086 1.070796 7 C 2.010000 2.561113 2.215731 3.283101 1.497138 8 H 2.507796 3.236519 2.854869 3.865696 2.215262 9 C 2.900917 2.906320 3.309145 4.338313 2.584905 10 H 3.899073 3.992913 4.082820 5.093828 3.075266 11 H 3.159971 2.997059 3.975644 5.007635 3.481575 12 H 3.036564 2.746592 3.302157 4.201370 2.760058 13 C 1.461551 2.178752 2.551030 3.099810 3.278797 14 O 2.433386 3.329412 3.052071 3.473342 3.643667 15 O 2.314899 2.419964 3.676563 4.170533 4.435918 16 C 3.669218 3.869530 4.922862 5.329650 5.662154 17 H 4.067103 4.335709 5.122739 5.317741 6.029502 18 H 3.988257 4.379335 5.170751 5.679049 5.710887 19 H 4.305501 4.254319 5.674934 6.114676 6.393496 6 7 8 9 10 6 H 0.000000 7 C 2.287529 0.000000 8 H 2.881983 1.091220 0.000000 9 C 3.134013 1.483633 2.209306 0.000000 10 H 3.292476 2.142271 2.627609 1.101823 0.000000 11 H 4.156903 2.151817 2.550917 1.100357 1.771362 12 H 3.254708 2.160621 3.118540 1.100216 1.767910 13 C 4.302800 2.865230 2.798075 3.897231 4.834533 14 O 4.529091 3.368710 2.973917 4.619886 5.408538 15 O 5.497748 3.789624 3.758616 4.441744 5.451578 16 C 6.693086 4.973855 4.695187 5.679328 6.617418 17 H 7.033077 5.582796 5.340097 6.434312 7.395076 18 H 6.684623 4.910321 4.400909 5.686221 6.506520 19 H 7.448090 5.582894 5.374114 6.049154 7.000745 11 12 13 14 15 11 H 0.000000 12 H 1.769110 0.000000 13 C 3.892347 4.285312 0.000000 14 O 4.686360 5.158713 1.211665 0.000000 15 O 4.117545 4.747116 1.388934 2.259679 0.000000 16 C 5.247043 6.103268 2.416279 2.666759 1.449802 17 H 6.124762 6.788558 2.776422 2.812161 2.079957 18 H 5.241333 6.288464 2.636430 2.516102 2.097643 19 H 5.456224 6.410281 3.263084 3.704664 2.001663 16 17 18 19 16 C 0.000000 17 H 1.094208 0.000000 18 H 1.094990 1.798885 0.000000 19 H 1.094243 1.813733 1.815747 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.299172 -0.226407 -0.682726 2 1 0 -0.314240 0.415935 -1.560070 3 6 0 -1.257820 -1.371950 -0.655793 4 1 0 -1.108644 -2.302201 -1.169188 5 6 0 -2.250544 -0.924249 0.129062 6 1 0 -3.190549 -1.348215 0.417588 7 6 0 -1.735998 0.410703 0.570159 8 1 0 -1.239659 0.451095 1.541126 9 6 0 -2.370726 1.657314 0.075944 10 1 0 -3.238931 1.932094 0.696210 11 1 0 -1.674638 2.509225 0.098188 12 1 0 -2.734785 1.565962 -0.958266 13 6 0 0.974402 -0.341668 0.024985 14 8 0 1.290120 -1.010113 0.985004 15 8 0 1.881802 0.538249 -0.550782 16 6 0 3.206182 0.584296 0.037286 17 1 0 3.740013 -0.335631 -0.219715 18 1 0 3.134640 0.695502 1.124263 19 1 0 3.653470 1.462908 -0.437416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1153812 0.9746617 0.8542760 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.565353054895 -0.427847124458 -1.290165108220 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 H2 Shell 2 S 6 bf 5 - 5 -0.593827471990 0.786003338636 -2.948104992551 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 C3 Shell 3 SP 6 bf 6 - 9 -2.376935190422 -2.592609703310 -1.239269114283 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 H4 Shell 4 S 6 bf 10 - 10 -2.095033370464 -4.350529322643 -2.209445062276 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 C5 Shell 5 SP 6 bf 11 - 14 -4.252911692501 -1.746577460558 0.243891889743 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 H6 Shell 6 S 6 bf 15 - 15 -6.029263690385 -2.547757124932 0.789127011960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.280560719036 0.776116238995 1.077444417780 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 H8 Shell 8 S 6 bf 20 - 20 -2.342615941458 0.852446075287 2.912306131850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -4.480022853955 3.131869599794 0.143513417016 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 H10 Shell 10 S 6 bf 25 - 25 -6.120692541306 3.651128514521 1.315646286556 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 H11 Shell 11 S 6 bf 26 - 26 -3.164607201032 4.741748105097 0.185548485116 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 H12 Shell 12 S 6 bf 27 - 27 -5.167994656793 2.959239324656 -1.810860246876 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 C13 Shell 13 SP 6 bf 28 - 31 1.841353019326 -0.645658801220 0.047214863010 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 O14 Shell 14 SP 6 bf 32 - 35 2.437973599238 -1.908836774456 1.861387855377 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 O15 Shell 15 SP 6 bf 36 - 39 3.556090479806 1.017143381965 -1.040827083343 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 C16 Shell 16 SP 6 bf 40 - 43 6.058805973977 1.104159650123 0.070460384171 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 H17 Shell 17 S 6 bf 44 - 44 7.067600399199 -0.634250422407 -0.415201121707 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 45 - 45 5.923611182870 1.314308531814 2.124549226917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 6.904057764051 2.764495723710 -0.826596390562 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 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.8807707684 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.561315377817E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 46 NOA= 25 NOB= 25 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=884431. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.81D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.51D-03 Max=2.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.63D-04 Max=7.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=5.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.61D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.16D-06 Max=9.26D-06 NDo= 60 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 16 RMS=3.72D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 0 RMS=5.00D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) Virtual (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 -- -1.16395 -1.10324 -1.09176 -0.98031 -0.95929 Alpha occ. eigenvalues -- -0.86929 -0.80265 -0.74993 -0.67661 -0.64491 Alpha occ. eigenvalues -- -0.61614 -0.60270 -0.57699 -0.56229 -0.54887 Alpha occ. eigenvalues -- -0.52327 -0.51676 -0.50928 -0.48821 -0.46848 Alpha occ. eigenvalues -- -0.45087 -0.40513 -0.40126 -0.37675 -0.36175 Alpha virt. eigenvalues -- -0.00226 0.02414 0.05736 0.06413 0.12815 Alpha virt. eigenvalues -- 0.13177 0.14020 0.14390 0.16016 0.18070 Alpha virt. eigenvalues -- 0.18553 0.18901 0.19765 0.20025 0.20241 Alpha virt. eigenvalues -- 0.20605 0.21600 0.21711 0.21883 0.22481 Alpha virt. eigenvalues -- 0.22788 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16395 -1.10324 -1.09176 -0.98031 -0.95929 1 1 C 1S 0.12057 -0.10161 0.33036 -0.29631 -0.12060 2 1PX 0.06605 0.08174 -0.09110 -0.08377 -0.17642 3 1PY -0.02607 0.05379 -0.03818 0.06240 -0.09284 4 1PZ 0.06265 -0.03644 0.03455 -0.00485 -0.01837 5 2 H 1S 0.02957 -0.01828 0.13072 -0.11000 -0.07709 6 3 C 1S 0.05939 -0.18142 0.38989 -0.22007 0.27254 7 1PX 0.01920 0.01571 -0.04400 -0.05293 -0.10269 8 1PY 0.02280 -0.05558 0.13203 -0.02793 0.00321 9 1PZ 0.01760 -0.04251 0.08327 0.00055 0.05609 10 4 H 1S 0.01792 -0.05194 0.10936 -0.09358 0.10369 11 5 C 1S 0.04308 -0.18150 0.41023 -0.01466 0.26501 12 1PX 0.02478 -0.06560 0.14031 -0.06974 0.07069 13 1PY 0.00773 -0.02510 0.06689 0.09980 -0.07595 14 1PZ -0.00411 0.02277 -0.05097 0.06464 -0.06456 15 6 H 1S 0.00948 -0.05154 0.11828 0.01224 0.09782 16 7 C 1S 0.04726 -0.16138 0.38805 0.29504 -0.09877 17 1PX 0.01302 0.00429 -0.01513 -0.10769 0.01437 18 1PY -0.01418 0.03878 -0.07318 0.16452 -0.17852 19 1PZ -0.00680 0.02872 -0.07438 0.00203 -0.00678 20 8 H 1S 0.02611 -0.06163 0.14220 0.11468 -0.05143 21 9 C 1S 0.01615 -0.08394 0.22688 0.50775 -0.33126 22 1PX 0.00505 -0.01291 0.03397 0.01457 -0.01444 23 1PY -0.00796 0.03345 -0.08140 -0.04307 -0.00358 24 1PZ 0.00141 -0.00560 0.01273 0.03561 -0.01656 25 10 H 1S 0.00535 -0.03141 0.08530 0.22764 -0.14850 26 11 H 1S 0.00665 -0.03028 0.08527 0.21601 -0.15558 27 12 H 1S 0.00690 -0.03651 0.09936 0.20920 -0.13698 28 13 C 1S 0.49943 0.03848 0.07143 -0.22639 -0.25604 29 1PX 0.12274 0.16749 -0.06713 0.10498 0.04265 30 1PY -0.11768 0.21549 0.12424 -0.06273 -0.10744 31 1PZ 0.20863 -0.17591 -0.16647 0.14524 0.13366 32 14 O 1S 0.63907 -0.27265 -0.26290 0.13788 0.11062 33 1PX -0.07343 0.07968 0.00837 0.03752 0.02674 34 1PY 0.19302 -0.01129 -0.02886 -0.00951 -0.03269 35 1PZ -0.26583 0.05258 0.04458 0.03822 0.04770 36 15 O 1S 0.26390 0.71513 0.25333 -0.01737 -0.05125 37 1PX -0.02268 0.05365 -0.03223 0.21971 0.32682 38 1PY -0.11039 -0.08890 -0.03479 0.07429 0.10903 39 1PZ 0.11891 0.12767 0.02680 0.02686 0.02905 40 16 C 1S 0.10794 0.26118 0.05101 0.25560 0.42757 41 1PX -0.07573 -0.15890 -0.04542 -0.01404 -0.00294 42 1PY -0.02815 -0.01681 -0.00265 0.01114 0.02045 43 1PZ -0.00276 -0.05767 -0.01878 -0.01757 -0.02519 44 17 H 1S 0.04653 0.09546 0.01656 0.10694 0.18359 45 18 H 1S 0.05476 0.09567 0.01546 0.10603 0.17855 46 19 H 1S 0.02665 0.09231 0.01774 0.11851 0.20370 6 7 8 9 10 O O O O O Eigenvalues -- -0.86929 -0.80265 -0.74993 -0.67661 -0.64491 1 1 C 1S 0.40013 -0.02093 -0.22022 -0.24170 0.06812 2 1PX 0.10627 0.09281 0.18788 -0.06220 -0.22918 3 1PY -0.00939 0.13746 0.01116 -0.16775 0.15923 4 1PZ -0.00309 0.12304 0.06114 0.10907 -0.27036 5 2 H 1S 0.18110 -0.02683 -0.13076 -0.23119 0.22625 6 3 C 1S -0.01760 -0.39347 -0.00561 0.27917 0.00100 7 1PX 0.20852 -0.02531 -0.20862 0.07258 -0.03553 8 1PY 0.05438 0.10995 -0.12855 -0.23223 0.14744 9 1PZ -0.08572 0.11012 0.07764 -0.08689 -0.07231 10 4 H 1S 0.00387 -0.26890 0.02251 0.29521 -0.06054 11 5 C 1S -0.32005 0.12585 0.29929 -0.24613 -0.05098 12 1PX 0.03677 -0.06584 -0.15807 0.21459 0.08082 13 1PY 0.02358 0.21416 -0.16499 -0.02562 0.12319 14 1PZ -0.01314 0.20803 -0.00947 -0.05177 -0.09614 15 6 H 1S -0.17216 0.07461 0.25907 -0.24065 -0.11784 16 7 C 1S -0.07414 0.40759 -0.20414 0.22046 0.03015 17 1PX 0.08176 0.02938 -0.12843 0.11176 -0.02299 18 1PY 0.10674 -0.14865 -0.03705 0.14557 -0.00490 19 1PZ -0.02185 0.12831 -0.03989 0.21793 -0.14825 20 8 H 1S -0.02022 0.26049 -0.15059 0.26399 -0.08390 21 9 C 1S 0.08074 -0.29570 0.11116 -0.04241 -0.02975 22 1PX 0.01487 0.08385 -0.10244 0.11566 0.04709 23 1PY 0.04173 -0.18791 0.09080 -0.06041 -0.09455 24 1PZ -0.01428 0.09399 -0.04681 0.16947 -0.07622 25 10 H 1S 0.03130 -0.16762 0.09663 -0.02817 -0.08056 26 11 H 1S 0.05898 -0.18329 0.05381 -0.00364 -0.04208 27 12 H 1S 0.03930 -0.19003 0.09049 -0.14065 0.02969 28 13 C 1S 0.17807 0.11754 0.26473 0.06113 -0.15203 29 1PX -0.23192 -0.04860 0.10421 0.16758 0.33842 30 1PY -0.03242 0.05727 0.08060 0.02762 0.18263 31 1PZ -0.08612 -0.00901 -0.06124 0.04208 -0.04333 32 14 O 1S -0.15391 -0.10356 -0.25013 -0.17526 0.20819 33 1PX -0.06948 -0.02675 0.03133 0.05610 0.33284 34 1PY 0.00815 0.05256 0.13172 0.11229 -0.00516 35 1PZ -0.04781 -0.02945 -0.15215 -0.10814 0.17850 36 15 O 1S -0.29097 -0.11520 -0.25606 -0.09673 -0.11541 37 1PX 0.08200 -0.06204 -0.23016 -0.07286 -0.27907 38 1PY 0.01269 -0.03473 -0.21863 -0.15935 -0.22847 39 1PZ 0.02127 0.04087 0.13297 0.14183 0.12991 40 16 C 1S 0.43072 0.09419 0.13193 -0.00254 0.03519 41 1PX 0.13746 0.06368 0.15280 0.00430 0.11851 42 1PY 0.01490 -0.00508 -0.07030 -0.08377 -0.15152 43 1PZ 0.04767 0.04624 0.15099 0.09590 0.23647 44 17 H 1S 0.21936 0.05740 0.11969 0.02835 0.10116 45 18 H 1S 0.21525 0.06638 0.13828 0.05085 0.15588 46 19 H 1S 0.22384 0.04588 0.03043 -0.06778 -0.09244 11 12 13 14 15 O O O O O Eigenvalues -- -0.61614 -0.60270 -0.57699 -0.56229 -0.54887 1 1 C 1S -0.04611 -0.00851 -0.11895 0.11300 -0.07710 2 1PX -0.19260 0.00915 0.04478 -0.05541 0.01153 3 1PY -0.08920 0.13143 -0.07878 0.13941 0.21432 4 1PZ 0.15645 0.11156 0.24903 -0.07519 0.00721 5 2 H 1S -0.14008 -0.00999 -0.22031 0.15116 0.05001 6 3 C 1S -0.05335 0.01944 -0.00209 -0.05815 0.00025 7 1PX -0.01264 -0.10516 -0.10974 -0.10514 -0.22876 8 1PY 0.30403 -0.03993 0.12891 0.10362 -0.08935 9 1PZ 0.15761 0.06675 0.26384 0.12399 -0.01675 10 4 H 1S -0.25299 0.00124 -0.17754 -0.14823 0.03753 11 5 C 1S -0.04637 -0.00368 -0.01334 0.06582 -0.00494 12 1PX 0.27266 0.06540 0.34200 -0.01978 -0.00457 13 1PY 0.17419 -0.11359 -0.01224 -0.25356 -0.09641 14 1PZ -0.09814 -0.05693 -0.07234 -0.00923 -0.19992 15 6 H 1S -0.24205 -0.02070 -0.22214 0.11634 -0.01410 16 7 C 1S -0.06965 -0.04013 -0.04785 -0.08334 0.06816 17 1PX 0.01032 0.13533 0.13640 0.29409 0.04613 18 1PY -0.14860 0.02684 -0.12378 0.03550 0.26560 19 1PZ -0.22335 0.03574 0.04247 0.21802 -0.23784 20 8 H 1S -0.17108 0.05148 0.03870 0.18977 -0.09106 21 9 C 1S 0.02577 0.00791 0.02395 -0.00361 0.00333 22 1PX -0.05183 0.06936 -0.00951 0.25827 0.49998 23 1PY 0.02465 0.11706 0.21993 0.42986 -0.21054 24 1PZ -0.19777 -0.00833 -0.04827 0.11470 -0.22360 25 10 H 1S -0.03071 -0.01520 0.03523 -0.02047 -0.39870 26 11 H 1S -0.00064 0.09282 0.12054 0.33950 0.10342 27 12 H 1S 0.13884 -0.01212 0.02798 -0.15201 0.04539 28 13 C 1S 0.06106 -0.01492 -0.00634 -0.03838 0.05145 29 1PX 0.05985 -0.15291 -0.05698 0.04641 0.00502 30 1PY -0.03002 0.31746 0.02133 -0.01151 -0.00893 31 1PZ 0.18006 0.20363 -0.14882 0.03194 0.06218 32 14 O 1S -0.27908 0.07597 0.16837 -0.02519 -0.08322 33 1PX -0.05613 -0.10716 -0.01141 0.06751 -0.07555 34 1PY 0.22251 0.21906 -0.19714 0.03901 0.10040 35 1PZ -0.19871 0.30124 0.13537 -0.00734 -0.11670 36 15 O 1S -0.07811 0.03091 0.11908 -0.08469 0.02085 37 1PX 0.19624 -0.23604 -0.25784 0.21888 -0.01233 38 1PY -0.01527 0.38858 -0.07106 -0.13517 0.02037 39 1PZ 0.23140 0.24703 -0.30532 0.10200 -0.14447 40 16 C 1S -0.05676 0.01767 0.04858 -0.02518 0.00210 41 1PX -0.21564 -0.05019 0.32967 -0.15818 0.13439 42 1PY -0.03024 0.33072 -0.04895 -0.22310 0.05472 43 1PZ 0.01668 0.26652 -0.08133 -0.04384 -0.21476 44 17 H 1S -0.08667 -0.22938 0.17776 0.06687 0.05082 45 18 H 1S -0.01461 0.20967 -0.04392 -0.05233 -0.14800 46 19 H 1S -0.11047 0.09550 0.11796 -0.17185 0.13861 16 17 18 19 20 O O O O O Eigenvalues -- -0.52327 -0.51676 -0.50928 -0.48821 -0.46848 1 1 C 1S -0.01195 0.02049 0.01880 0.01816 -0.04415 2 1PX -0.10569 0.00368 0.11878 -0.21869 -0.11375 3 1PY 0.08577 0.17779 -0.04405 -0.32683 0.08413 4 1PZ -0.23930 -0.00298 0.13194 0.06583 -0.15189 5 2 H 1S 0.15851 0.08156 -0.09341 -0.16475 0.11519 6 3 C 1S 0.00465 0.01643 -0.00199 0.02075 -0.00922 7 1PX -0.15087 -0.12379 -0.16095 0.33660 -0.06569 8 1PY 0.15371 -0.04768 0.11826 0.18426 0.01792 9 1PZ 0.02156 -0.00842 0.13023 -0.12938 -0.04518 10 4 H 1S -0.12031 0.02958 -0.14560 -0.02516 -0.00845 11 5 C 1S 0.01007 -0.02641 0.01283 0.02574 -0.00888 12 1PX 0.10027 0.05241 0.04869 -0.23613 -0.00915 13 1PY -0.02363 -0.03444 -0.12429 0.16048 -0.01962 14 1PZ -0.14569 -0.09465 -0.22396 0.13867 -0.04486 15 6 H 1S -0.08093 -0.05820 -0.03435 0.15753 -0.00297 16 7 C 1S -0.03046 -0.01508 -0.02431 -0.03750 0.00007 17 1PX -0.04925 -0.02053 -0.14988 -0.13208 0.04533 18 1PY 0.05711 0.03699 0.32679 -0.00671 -0.00572 19 1PZ 0.05587 -0.00059 -0.19988 -0.16349 0.07110 20 8 H 1S -0.00403 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30 1PY 0.03566 31 1PZ -0.05838 32 14 O 1S 0.02240 33 1PX -0.00582 34 1PY 0.02243 35 1PZ -0.02869 36 15 O 1S -0.00333 37 1PX 0.02429 38 1PY 0.00364 39 1PZ 0.00907 40 16 C 1S -0.03102 41 1PX 0.00417 42 1PY -0.00534 43 1PZ 0.00647 44 17 H 1S 0.01439 45 18 H 1S 0.01466 46 19 H 1S 0.02185 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14210 2 1PX -0.03684 1.00497 3 1PY 0.06905 -0.04591 1.11380 4 1PZ -0.01356 -0.05557 0.02052 1.15173 5 2 H 1S 0.56608 -0.00844 0.46357 -0.63952 0.81026 6 3 C 1S 0.23187 -0.22904 -0.39407 -0.04092 -0.00089 7 1PX 0.34641 -0.23453 -0.44044 0.04102 -0.02289 8 1PY 0.32422 -0.30438 -0.38059 -0.05824 0.00491 9 1PZ -0.02110 0.04462 0.03529 0.13830 -0.02573 10 4 H 1S -0.00975 0.00633 0.04907 0.02064 0.01843 11 5 C 1S -0.01497 0.00593 -0.00660 -0.01315 0.01546 12 1PX -0.00996 0.01135 0.00868 -0.02926 0.05414 13 1PY -0.01475 -0.00515 -0.01907 0.00937 -0.04663 14 1PZ 0.02063 0.00543 0.00541 -0.02805 0.06701 15 6 H 1S 0.06671 -0.07464 -0.02097 0.04582 -0.00235 16 7 C 1S 0.04710 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43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.82390 42 1PY 0.00000 1.14520 43 1PZ 0.00000 0.00000 1.10463 44 17 H 1S 0.00000 0.00000 0.00000 0.85653 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.85207 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 19 H 1S 0.84847 Gross orbital populations: 1 1 1 C 1S 1.14210 2 1PX 1.00497 3 1PY 1.11380 4 1PZ 1.15173 5 2 H 1S 0.81026 6 3 C 1S 1.11010 7 1PX 0.95628 8 1PY 1.00531 9 1PZ 0.97117 10 4 H 1S 0.84844 11 5 C 1S 1.12251 12 1PX 1.07124 13 1PY 1.01826 14 1PZ 1.04355 15 6 H 1S 0.83297 16 7 C 1S 1.13543 17 1PX 0.84649 18 1PY 0.92766 19 1PZ 0.95633 20 8 H 1S 0.86234 21 9 C 1S 1.08439 22 1PX 1.16462 23 1PY 1.09354 24 1PZ 1.18639 25 10 H 1S 0.82290 26 11 H 1S 0.82299 27 12 H 1S 0.82263 28 13 C 1S 1.08791 29 1PX 0.80880 30 1PY 0.70198 31 1PZ 0.75480 32 14 O 1S 1.85245 33 1PX 1.77860 34 1PY 1.51447 35 1PZ 1.38738 36 15 O 1S 1.85150 37 1PX 1.31332 38 1PY 1.65444 39 1PZ 1.63326 40 16 C 1S 1.10190 41 1PX 0.82390 42 1PY 1.14520 43 1PZ 1.10463 44 17 H 1S 0.85653 45 18 H 1S 0.85207 46 19 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.412609 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.042872 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848440 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255560 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832969 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.865903 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862340 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.528949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822898 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.822987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822626 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.353479 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.532905 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.452509 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.175632 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856525 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852070 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848466 Mulliken charges: 1 1 C -0.412609 2 H 0.189743 3 C -0.042872 4 H 0.151560 5 C -0.255560 6 H 0.167031 7 C 0.134097 8 H 0.137660 9 C -0.528949 10 H 0.177102 11 H 0.177013 12 H 0.177374 13 C 0.646521 14 O -0.532905 15 O -0.452509 16 C -0.175632 17 H 0.143475 18 H 0.147930 19 H 0.151534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.222866 3 C 0.108688 5 C -0.088530 7 C 0.271756 9 C 0.002539 13 C 0.646521 14 O -0.532905 15 O -0.452509 16 C 0.267307 APT charges: 1 1 C -0.412609 2 H 0.189743 3 C -0.042872 4 H 0.151560 5 C -0.255560 6 H 0.167031 7 C 0.134097 8 H 0.137660 9 C -0.528949 10 H 0.177102 11 H 0.177013 12 H 0.177374 13 C 0.646521 14 O -0.532905 15 O -0.452509 16 C -0.175632 17 H 0.143475 18 H 0.147930 19 H 0.151534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.222866 3 C 0.108688 5 C -0.088530 7 C 0.271756 9 C 0.002539 13 C 0.646521 14 O -0.532905 15 O -0.452509 16 C 0.267307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8514 Y= 2.1376 Z= -0.6731 Tot= 2.9069 N-N= 2.668807707684D+02 E-N=-4.710662335284D+02 KE=-2.990619927747D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.163946 -0.960975 2 O -1.103243 -0.929701 3 O -1.091756 -1.050961 4 O -0.980308 -0.967210 5 O -0.959286 -0.921083 6 O -0.869290 -0.852361 7 O -0.802650 -0.800962 8 O -0.749931 -0.690588 9 O -0.676608 -0.668870 10 O -0.644908 -0.552498 11 O -0.616140 -0.553803 12 O -0.602700 -0.502102 13 O -0.576988 -0.508374 14 O -0.562292 -0.534228 15 O -0.548874 -0.517882 16 O -0.523271 -0.484669 17 O -0.516758 -0.459657 18 O -0.509278 -0.471495 19 O -0.488211 -0.451700 20 O -0.468483 -0.378449 21 O -0.450869 -0.437958 22 O -0.405133 -0.263609 23 O -0.401259 -0.272452 24 O -0.376755 -0.356707 25 O -0.361747 -0.364804 26 V -0.002257 -0.266945 27 V 0.024143 -0.269827 28 V 0.057363 -0.199500 29 V 0.064131 -0.174576 30 V 0.128151 -0.185048 31 V 0.131773 -0.158218 32 V 0.140200 -0.140500 33 V 0.143900 -0.186625 34 V 0.160165 -0.162741 35 V 0.180697 -0.071894 36 V 0.185526 -0.253057 37 V 0.189006 -0.239528 38 V 0.197652 -0.234160 39 V 0.200254 -0.231920 40 V 0.202411 -0.216864 41 V 0.206049 -0.224531 42 V 0.216004 -0.252507 43 V 0.217106 -0.235704 44 V 0.218835 -0.200105 45 V 0.224811 -0.228178 46 V 0.227875 -0.246966 Total kinetic energy from orbitals=-2.990619927747D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.032 -5.120 39.812 -14.567 -1.815 45.197 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 0.042743681 -0.018962530 0.037282251 2 1 0.000003376 0.000000662 -0.000002255 3 6 0.000001850 -0.000003243 0.000002526 4 1 0.000000375 0.000002592 -0.000000576 5 6 -0.000002599 0.000002514 -0.000001961 6 1 0.000001957 -0.000000024 0.000000039 7 6 -0.042750574 0.018946566 -0.037279937 8 1 -0.000001391 0.000002210 -0.000001390 9 6 -0.000005375 0.000012788 0.000005678 10 1 0.000000457 -0.000000484 -0.000001665 11 1 0.000000637 -0.000001759 -0.000001107 12 1 0.000000601 -0.000001441 -0.000001199 13 6 0.000013073 0.000010490 -0.000002085 14 8 -0.000003271 -0.000000506 0.000002079 15 8 -0.000007391 -0.000012770 0.000001456 16 6 0.000003600 0.000005711 -0.000000249 17 1 -0.000000395 0.000000295 0.000001895 18 1 0.000001396 -0.000001404 -0.000001619 19 1 -0.000000009 0.000000334 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.042750574 RMS 0.011202243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109891121 RMS 0.023425970 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01899 -0.00101 0.00007 0.00080 0.00092 Eigenvalues --- 0.00135 0.01561 0.02002 0.02862 0.04494 Eigenvalues --- 0.04533 0.04721 0.05248 0.06036 0.06069 Eigenvalues --- 0.08563 0.08649 0.09265 0.09574 0.10665 Eigenvalues --- 0.11126 0.11372 0.11721 0.11981 0.12866 Eigenvalues --- 0.13989 0.14376 0.14904 0.15439 0.16819 Eigenvalues --- 0.17672 0.19265 0.21815 0.25898 0.25939 Eigenvalues --- 0.26011 0.26360 0.26598 0.27187 0.27711 Eigenvalues --- 0.27761 0.28291 0.28512 0.35995 0.39548 Eigenvalues --- 0.42260 0.49206 0.51755 0.52490 0.81782 Eigenvalues --- 0.90484 Eigenvectors required to have negative eigenvalues: D13 A5 D15 A8 D2 1 0.31034 0.28020 0.26176 0.24173 0.22855 D8 D1 D21 D19 D17 1 0.21492 0.21302 -0.20975 0.20829 0.20685 RFO step: Lambda0=7.422425290D-02 Lambda=-8.29538582D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.27287732 RMS(Int)= 0.06460510 Iteration 2 RMS(Cart)= 0.09679936 RMS(Int)= 0.01216471 Iteration 3 RMS(Cart)= 0.01705343 RMS(Int)= 0.00914196 Iteration 4 RMS(Cart)= 0.00018893 RMS(Int)= 0.00914049 Iteration 5 RMS(Cart)= 0.00000173 RMS(Int)= 0.00914049 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00914049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00000 0.00000 -0.01021 -0.01021 2.04479 R2 2.82323 -0.01357 0.00000 -0.05845 -0.05845 2.76478 R3 2.76193 -0.00001 0.00000 -0.03738 -0.03738 2.72455 R4 2.02756 0.00000 0.00000 0.01900 0.01900 2.04656 R5 2.53670 -0.05974 0.00000 -0.02699 -0.02699 2.50970 R6 2.02351 0.00000 0.00000 0.01331 0.01331 2.03682 R7 2.82918 -0.01319 0.00000 -0.05080 -0.05080 2.77838 R8 2.06211 0.00000 0.00000 -0.00017 -0.00017 2.06194 R9 2.80366 -0.00001 0.00000 -0.01923 -0.01923 2.78443 R10 2.08214 0.00000 0.00000 0.00783 0.00783 2.08998 R11 2.07937 0.00000 0.00000 0.00513 0.00513 2.08450 R12 2.07911 0.00000 0.00000 0.00411 0.00411 2.08322 R13 2.28972 0.00000 0.00000 0.00596 0.00596 2.29567 R14 2.62470 0.00001 0.00000 0.01206 0.01206 2.63677 R15 2.73973 -0.00001 0.00000 -0.00275 -0.00275 2.73698 R16 2.06775 0.00000 0.00000 0.00066 0.00066 2.06842 R17 2.06923 0.00000 0.00000 0.00020 0.00020 2.06943 R18 2.06782 0.00000 0.00000 -0.00095 -0.00095 2.06687 A1 2.04718 0.00000 0.00000 0.05133 0.02596 2.07314 A2 2.03680 0.00001 0.00000 0.06998 0.04488 2.08168 A3 2.08282 0.00000 0.00000 0.06504 0.03989 2.12271 A4 2.17360 0.05474 0.00000 0.02579 0.02035 2.19396 A5 1.80220 -0.10950 0.00000 -0.01572 -0.02082 1.78138 A6 2.30737 0.05475 0.00000 -0.01079 -0.01552 2.29185 A7 2.31135 0.05494 0.00000 0.01172 0.00210 2.31345 A8 1.78798 -0.10989 0.00000 -0.02811 -0.03774 1.75024 A9 2.18385 0.05496 0.00000 0.01732 0.00759 2.19143 A10 2.03923 0.00000 0.00000 0.07250 0.03687 2.07610 A11 2.09906 0.00000 0.00000 0.05995 0.02432 2.12339 A12 2.04867 0.00000 0.00000 0.07058 0.03495 2.08362 A13 1.93813 0.00000 0.00000 0.00807 0.00805 1.94619 A14 1.95320 0.00000 0.00000 0.00797 0.00794 1.96114 A15 1.96592 0.00000 0.00000 0.00826 0.00821 1.97413 A16 1.86922 0.00000 0.00000 -0.01513 -0.01514 1.85408 A17 1.86413 0.00000 0.00000 -0.00787 -0.00790 1.85623 A18 1.86775 0.00000 0.00000 -0.00348 -0.00353 1.86422 A19 2.28394 0.00000 0.00000 -0.00058 -0.00092 2.28301 A20 1.89504 0.00000 0.00000 0.01741 0.01708 1.91212 A21 2.10332 0.00000 0.00000 -0.01873 -0.01906 2.08427 A22 2.03618 -0.00001 0.00000 -0.00685 -0.00685 2.02933 A23 1.90043 0.00000 0.00000 0.00016 0.00016 1.90058 A24 1.92431 0.00000 0.00000 0.00197 0.00197 1.92628 A25 1.79563 0.00000 0.00000 0.00188 0.00188 1.79751 A26 1.92881 0.00000 0.00000 -0.00472 -0.00472 1.92409 A27 1.95383 0.00000 0.00000 -0.00065 -0.00066 1.95317 A28 1.95606 0.00000 0.00000 0.00190 0.00190 1.95796 D1 1.38952 0.00103 0.00000 0.43677 0.43738 1.82690 D2 -1.75601 -0.00103 0.00000 0.26922 0.26776 -1.48825 D3 -1.23651 0.00103 0.00000 0.03525 0.03670 -1.19980 D4 1.90115 -0.00104 0.00000 -0.13231 -0.13292 1.76823 D5 -3.08956 0.00000 0.00000 -0.16026 -0.16198 3.03164 D6 0.09808 0.00000 0.00000 -0.11031 -0.11190 -0.01383 D7 -0.46055 0.00000 0.00000 0.23357 0.23516 -0.22539 D8 2.72709 0.00000 0.00000 0.28352 0.28524 3.01232 D9 3.07876 0.00214 0.00000 -0.26081 -0.26151 2.81725 D10 -0.06699 0.00421 0.00000 -0.00494 -0.00702 -0.07401 D11 -0.06721 -0.00021 0.00000 -0.44701 -0.44493 -0.51214 D12 3.07023 0.00186 0.00000 -0.19114 -0.19044 2.87978 D13 -1.68458 -0.00096 0.00000 0.34649 0.34701 -1.33758 D14 1.92591 -0.00096 0.00000 -0.13568 -0.13530 1.79062 D15 1.45326 0.00096 0.00000 0.57739 0.57701 2.03027 D16 -1.21943 0.00096 0.00000 0.09522 0.09471 -1.12472 D17 1.49181 0.00000 0.00000 0.24428 0.24411 1.73592 D18 -2.70352 0.00000 0.00000 0.23592 0.23572 -2.46780 D19 -0.59816 0.00000 0.00000 0.24307 0.24290 -0.35526 D20 -1.17842 0.00000 0.00000 -0.24090 -0.24071 -1.41913 D21 0.90943 0.00000 0.00000 -0.24926 -0.24910 0.66034 D22 3.01480 0.00000 0.00000 -0.24211 -0.24192 2.77288 D23 3.12273 0.00000 0.00000 -0.02580 -0.02563 3.09711 D24 0.02156 0.00000 0.00000 0.01762 0.01745 0.03901 D25 1.25602 0.00000 0.00000 -0.00111 -0.00111 1.25490 D26 -0.86281 0.00000 0.00000 0.00338 0.00339 -0.85942 D27 -2.95179 0.00000 0.00000 -0.00082 -0.00082 -2.95262 Item Value Threshold Converged? Maximum Force 0.109891 0.000450 NO RMS Force 0.023426 0.000300 NO Maximum Displacement 1.092409 0.001800 NO RMS Displacement 0.341110 0.001200 NO Predicted change in Energy= 1.157997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405873 0.364351 -0.765910 2 1 0 0.596025 -0.445611 -1.457752 3 6 0 1.383982 1.447561 -0.663470 4 1 0 1.271422 2.442011 -1.077317 5 6 0 2.252046 0.955786 0.213121 6 1 0 3.270990 1.212923 0.452641 7 6 0 1.582566 -0.304570 0.566599 8 1 0 0.727120 -0.276516 1.243350 9 6 0 2.027754 -1.597310 0.017319 10 1 0 2.660853 -2.147688 0.738039 11 1 0 1.182882 -2.264494 -0.223148 12 1 0 2.624345 -1.493611 -0.903870 13 6 0 -0.859559 0.420845 -0.077296 14 8 0 -1.252393 1.160959 0.802304 15 8 0 -1.658358 -0.650188 -0.479439 16 6 0 -2.948218 -0.766813 0.168918 17 1 0 -3.602598 0.030326 -0.197707 18 1 0 -2.836269 -0.695228 1.255923 19 1 0 -3.293387 -1.755582 -0.146448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082054 0.000000 3 C 1.463057 2.199059 0.000000 4 H 2.272183 2.989857 1.082991 0.000000 5 C 2.171785 2.738272 1.328078 2.199027 0.000000 6 H 3.227047 3.681816 2.204894 2.801732 1.077838 7 C 1.899379 2.256358 2.149992 3.216049 1.470253 8 H 2.133316 2.709563 2.653276 3.615543 2.214800 9 C 2.663093 2.356289 3.185774 4.252809 2.570398 10 H 3.695556 3.461514 4.064535 5.127511 3.173989 11 H 2.794487 2.275299 3.743485 4.784206 3.421059 12 H 2.897011 2.349292 3.201059 4.165285 2.717686 13 C 1.441769 2.185206 2.535985 3.102617 3.170582 14 O 2.417379 3.332501 3.030034 3.397603 3.559540 15 O 2.317845 2.466006 3.700034 4.301483 4.283696 16 C 3.661060 3.912912 4.936018 5.445641 5.478325 17 H 4.062298 4.409383 5.204947 5.508720 5.941558 18 H 3.965098 4.382577 5.107460 5.670926 5.450159 19 H 4.308408 4.308488 5.692559 6.270868 6.183255 6 7 8 9 10 6 H 0.000000 7 C 2.273003 0.000000 8 H 3.052036 1.091131 0.000000 9 C 3.103635 1.473458 2.222453 0.000000 10 H 3.427451 2.142237 2.737873 1.105969 0.000000 11 H 4.112093 2.150523 2.512049 1.103072 1.766896 12 H 3.095738 2.159028 3.113091 1.102390 1.767772 13 C 4.239062 2.627699 2.178983 3.523986 4.433444 14 O 4.537175 3.200050 2.485825 4.357019 5.124916 15 O 5.351488 3.423045 2.966166 3.838129 4.730787 16 C 6.532870 4.571632 3.860428 5.047079 5.804514 17 H 7.004833 5.251880 4.573539 5.864836 6.697028 18 H 6.448637 4.489308 3.587927 5.099668 5.709308 19 H 7.229244 5.137003 4.503738 5.326013 6.032333 11 12 13 14 15 11 H 0.000000 12 H 1.770723 0.000000 13 C 3.376963 4.060289 0.000000 14 O 4.326181 4.998686 1.214818 0.000000 15 O 3.277852 4.385550 1.395317 2.255642 0.000000 16 C 4.411660 5.721238 2.415295 2.644485 1.448346 17 H 5.307322 6.449486 2.773313 2.793173 2.079072 18 H 4.561121 5.926250 2.632580 2.481908 2.097853 19 H 4.505759 5.971756 3.265752 3.684019 2.001525 16 17 18 19 16 C 0.000000 17 H 1.094559 0.000000 18 H 1.095097 1.796311 0.000000 19 H 1.093738 1.813204 1.816577 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.419950 -0.304704 -0.739708 2 1 0 -0.559114 0.518374 -1.428197 3 6 0 -1.484646 -1.299280 -0.606380 4 1 0 -1.470280 -2.299909 -1.020390 5 6 0 -2.281582 -0.733954 0.293115 6 1 0 -3.311667 -0.901962 0.562247 7 6 0 -1.495906 0.463969 0.623781 8 1 0 -0.627095 0.362366 1.276016 9 6 0 -1.843272 1.790121 0.083654 10 1 0 -2.405609 2.393457 0.820492 11 1 0 -0.951142 2.381686 -0.182658 12 1 0 -2.472667 1.737989 -0.819899 13 6 0 0.855028 -0.470071 -0.087189 14 8 0 1.207433 -1.241002 0.783017 15 8 0 1.731543 0.527747 -0.514966 16 6 0 3.044652 0.532723 0.096119 17 1 0 3.616983 -0.318143 -0.286662 18 1 0 2.958043 0.471534 1.186070 19 1 0 3.464791 1.487828 -0.231783 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0369460 1.1234214 0.9388061 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.3580635742 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 -0.011795 -0.015513 0.039688 Ang= -5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.380421953706E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9987 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 0.027691918 -0.032881209 0.029195681 2 1 -0.010868436 0.005020584 -0.019839843 3 6 -0.011482770 0.042609770 -0.012968491 4 1 0.002229153 -0.004888848 -0.003998121 5 6 0.040931135 -0.002886465 0.007711822 6 1 -0.004792879 0.003795374 0.005794564 7 6 -0.051083274 0.005403244 -0.040916312 8 1 0.016864634 -0.008093244 0.029362145 9 6 0.016043315 -0.016807130 0.010597145 10 1 -0.000320653 0.000098743 -0.001091579 11 1 0.000279808 -0.000052251 0.001150165 12 1 0.000288275 0.000136748 0.001049205 13 6 -0.027992478 0.007270283 -0.002895545 14 8 0.000313658 -0.000025637 -0.002486139 15 8 0.002737797 0.001418876 -0.000896704 16 6 -0.000907482 0.000242405 0.000389720 17 1 -0.000061606 0.000012018 -0.000157283 18 1 0.000059161 -0.000163907 0.000121164 19 1 0.000070724 -0.000209354 -0.000121594 ------------------------------------------------------------------- Cartesian Forces: Max 0.051083274 RMS 0.015814442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027732274 RMS 0.009372040 Search for a saddle point. Step number 2 out of a maximum of 83 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 --- -0.06928 0.00007 0.00080 0.00091 0.00134 Eigenvalues --- 0.00346 0.01561 0.01990 0.02800 0.04494 Eigenvalues --- 0.04532 0.04712 0.05239 0.06036 0.06069 Eigenvalues --- 0.08229 0.08483 0.08783 0.09098 0.10618 Eigenvalues --- 0.11135 0.11387 0.11808 0.11985 0.12955 Eigenvalues --- 0.13988 0.14375 0.14905 0.15618 0.17626 Eigenvalues --- 0.17828 0.21194 0.22120 0.25898 0.25939 Eigenvalues --- 0.26010 0.26360 0.26598 0.27193 0.27742 Eigenvalues --- 0.27782 0.28342 0.28829 0.35985 0.39670 Eigenvalues --- 0.42245 0.49288 0.52003 0.53292 0.83526 Eigenvalues --- 0.90489 Eigenvectors required to have negative eigenvalues: D15 A5 D13 A8 D1 1 0.33534 0.30841 0.28485 0.28035 0.26726 D2 D8 D21 D19 D20 1 0.22655 0.20631 -0.19319 0.18707 -0.18583 RFO step: Lambda0=8.415218510D-03 Lambda=-1.84951704D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.26882439 RMS(Int)= 0.02005920 Iteration 2 RMS(Cart)= 0.07582848 RMS(Int)= 0.00083593 Iteration 3 RMS(Cart)= 0.00185795 RMS(Int)= 0.00008362 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00008362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04479 0.00702 0.00000 0.00936 0.00936 2.05415 R2 2.76478 0.02006 0.00000 -0.02232 -0.02232 2.74246 R3 2.72455 0.02007 0.00000 -0.00008 -0.00008 2.72446 R4 2.04656 -0.00319 0.00000 0.00238 0.00238 2.04894 R5 2.50970 0.02773 0.00000 0.02624 0.02624 2.53595 R6 2.03682 -0.00234 0.00000 0.00511 0.00511 2.04193 R7 2.77838 0.02476 0.00000 -0.02758 -0.02758 2.75080 R8 2.06194 0.00478 0.00000 0.00374 0.00374 2.06568 R9 2.78443 0.01514 0.00000 0.00388 0.00388 2.78831 R10 2.08998 -0.00094 0.00000 0.00103 0.00103 2.09101 R11 2.08450 -0.00043 0.00000 0.00083 0.00083 2.08533 R12 2.08322 -0.00071 0.00000 -0.00009 -0.00009 2.08312 R13 2.29567 -0.00192 0.00000 0.00136 0.00136 2.29703 R14 2.63677 -0.00189 0.00000 0.00342 0.00342 2.64019 R15 2.73698 0.00086 0.00000 -0.00045 -0.00045 2.73653 R16 2.06842 0.00010 0.00000 -0.00012 -0.00012 2.06830 R17 2.06943 0.00012 0.00000 0.00002 0.00002 2.06945 R18 2.06687 0.00020 0.00000 -0.00013 -0.00013 2.06673 A1 2.07314 0.00124 0.00000 -0.00870 -0.00901 2.06414 A2 2.08168 -0.00524 0.00000 -0.02314 -0.02342 2.05826 A3 2.12271 0.00192 0.00000 0.02723 0.02694 2.14965 A4 2.19396 -0.00949 0.00000 -0.05874 -0.05870 2.13525 A5 1.78138 0.01691 0.00000 0.11785 0.11788 1.89927 A6 2.29185 -0.00603 0.00000 -0.05862 -0.05858 2.23327 A7 2.31345 -0.01300 0.00000 -0.08463 -0.08467 2.22878 A8 1.75024 0.02640 0.00000 0.14372 0.14363 1.89387 A9 2.19143 -0.01206 0.00000 -0.06899 -0.06913 2.12230 A10 2.07610 0.00432 0.00000 0.01264 0.01262 2.08872 A11 2.12339 0.00056 0.00000 0.01520 0.01519 2.13858 A12 2.08362 -0.00462 0.00000 -0.02795 -0.02796 2.05567 A13 1.94619 0.00065 0.00000 -0.00946 -0.00947 1.93672 A14 1.96114 -0.00014 0.00000 0.00736 0.00732 1.96847 A15 1.97413 -0.00020 0.00000 0.00207 0.00202 1.97615 A16 1.85408 -0.00055 0.00000 -0.00755 -0.00755 1.84653 A17 1.85623 -0.00059 0.00000 -0.00203 -0.00205 1.85418 A18 1.86422 0.00080 0.00000 0.00924 0.00918 1.87340 A19 2.28301 0.00104 0.00000 0.00678 0.00677 2.28978 A20 1.91212 -0.00269 0.00000 -0.00864 -0.00865 1.90347 A21 2.08427 0.00176 0.00000 0.00257 0.00256 2.08682 A22 2.02933 0.00079 0.00000 0.00040 0.00040 2.02973 A23 1.90058 0.00001 0.00000 0.00009 0.00009 1.90067 A24 1.92628 0.00004 0.00000 -0.00059 -0.00059 1.92569 A25 1.79751 -0.00030 0.00000 0.00004 0.00004 1.79754 A26 1.92409 0.00020 0.00000 0.00009 0.00009 1.92418 A27 1.95317 0.00003 0.00000 -0.00006 -0.00006 1.95312 A28 1.95796 -0.00001 0.00000 0.00040 0.00040 1.95836 D1 1.82690 -0.01222 0.00000 0.18151 0.18142 2.00831 D2 -1.48825 -0.00486 0.00000 0.18107 0.18102 -1.30724 D3 -1.19980 0.00929 0.00000 0.22980 0.22986 -0.96994 D4 1.76823 0.01664 0.00000 0.22936 0.22946 1.99769 D5 3.03164 0.01168 0.00000 0.13789 0.13780 -3.11374 D6 -0.01383 0.01022 0.00000 0.12897 0.12886 0.11503 D7 -0.22539 -0.00951 0.00000 0.09032 0.09042 -0.13497 D8 3.01232 -0.01097 0.00000 0.08139 0.08149 3.09381 D9 2.81725 -0.00107 0.00000 -0.15563 -0.15548 2.66176 D10 -0.07401 -0.00680 0.00000 -0.11181 -0.11191 -0.18593 D11 -0.51214 0.00661 0.00000 -0.15433 -0.15423 -0.66637 D12 2.87978 0.00088 0.00000 -0.11052 -0.11066 2.76912 D13 -1.33758 -0.01201 0.00000 0.12728 0.12722 -1.21035 D14 1.79062 0.01025 0.00000 0.11769 0.11751 1.90813 D15 2.03027 -0.01641 0.00000 0.17325 0.17343 2.20370 D16 -1.12472 0.00584 0.00000 0.16366 0.16372 -0.96100 D17 1.73592 -0.01139 0.00000 -0.00730 -0.00733 1.72858 D18 -2.46780 -0.01174 0.00000 -0.01848 -0.01855 -2.48635 D19 -0.35526 -0.01095 0.00000 0.00067 0.00065 -0.35461 D20 -1.41913 0.01103 0.00000 -0.01662 -0.01658 -1.43571 D21 0.66034 0.01067 0.00000 -0.02780 -0.02779 0.63255 D22 2.77288 0.01146 0.00000 -0.00865 -0.00859 2.76429 D23 3.09711 0.00072 0.00000 0.00530 0.00528 3.10239 D24 0.03901 -0.00053 0.00000 -0.00282 -0.00281 0.03620 D25 1.25490 0.00011 0.00000 0.00029 0.00029 1.25519 D26 -0.85942 -0.00017 0.00000 0.00049 0.00049 -0.85893 D27 -2.95262 0.00000 0.00000 0.00029 0.00029 -2.95233 Item Value Threshold Converged? Maximum Force 0.027732 0.000450 NO RMS Force 0.009372 0.000300 NO Maximum Displacement 1.008169 0.001800 NO RMS Displacement 0.317863 0.001200 NO Predicted change in Energy=-7.660499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227022 0.414335 -0.714489 2 1 0 0.380982 -0.366461 -1.454924 3 6 0 1.263432 1.416212 -0.546519 4 1 0 1.101504 2.462844 -0.778766 5 6 0 2.291891 0.867867 0.118660 6 1 0 3.334819 1.146010 0.068531 7 6 0 1.871897 -0.427778 0.632324 8 1 0 1.134328 -0.477457 1.437568 9 6 0 2.383152 -1.700574 0.088504 10 1 0 3.194353 -2.104899 0.723207 11 1 0 1.611821 -2.488725 0.048482 12 1 0 2.804977 -1.601977 -0.925153 13 6 0 -1.071240 0.511015 -0.095022 14 8 0 -1.509834 1.291447 0.727224 15 8 0 -1.852929 -0.573024 -0.502190 16 6 0 -3.180112 -0.658010 0.070851 17 1 0 -3.805905 0.126371 -0.366246 18 1 0 -3.132917 -0.542888 1.158865 19 1 0 -3.512164 -1.657157 -0.225051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087009 0.000000 3 C 1.451247 2.186742 0.000000 4 H 2.228282 2.996883 1.084250 0.000000 5 C 2.272337 2.766099 1.341966 2.183196 0.000000 6 H 3.287381 3.651525 2.177600 2.727575 1.080544 7 C 2.286629 2.565773 2.271607 3.307624 1.455659 8 H 2.499970 2.991047 2.745770 3.682198 2.211191 9 C 3.125146 2.858446 3.372148 4.441715 2.570239 10 H 4.149526 3.959984 4.211755 5.244065 3.165005 11 H 3.305685 2.877360 3.965341 5.046067 3.425512 12 H 3.279596 2.771806 3.410159 4.409764 2.730006 13 C 1.441724 2.174453 2.544391 2.999660 3.388754 14 O 2.421679 3.329506 3.054340 3.234078 3.873355 15 O 2.312173 2.437361 3.697395 4.245193 4.431834 16 C 3.657218 3.885149 4.942532 5.365986 5.680968 17 H 4.058164 4.354093 5.233963 5.450866 6.161823 18 H 3.964205 4.382980 5.106300 5.542487 5.700947 19 H 4.302573 4.281948 5.688168 6.210228 6.338844 6 7 8 9 10 6 H 0.000000 7 C 2.221444 0.000000 8 H 3.058115 1.093112 0.000000 9 C 3.001517 1.475511 2.208065 0.000000 10 H 3.319147 2.137729 2.720768 1.106514 0.000000 11 H 4.022490 2.157780 2.490534 1.103511 1.762664 12 H 2.969776 2.162202 3.104523 1.102342 1.766815 13 C 4.454585 3.173707 2.861895 4.105805 5.070284 14 O 4.891390 3.794844 3.259632 4.951312 5.802116 15 O 5.494864 3.896478 3.563074 4.423197 5.415098 16 C 6.760090 5.088325 4.529339 5.660138 6.569083 17 H 7.226247 5.791516 5.293795 6.469077 7.427590 18 H 6.772948 5.033752 4.276838 5.736980 6.531770 19 H 7.404398 5.588790 5.074040 5.903809 6.788007 11 12 13 14 15 11 H 0.000000 12 H 1.777051 0.000000 13 C 4.027139 4.492094 0.000000 14 O 4.949254 5.451591 1.215536 0.000000 15 O 3.997204 4.788917 1.397126 2.259518 0.000000 16 C 5.129779 6.140390 2.416914 2.649723 1.448107 17 H 6.030131 6.855897 2.774871 2.797324 2.078882 18 H 5.247072 6.381488 2.633146 2.487066 2.097232 19 H 5.198225 6.356057 3.267413 3.689230 2.001303 16 17 18 19 16 C 0.000000 17 H 1.094497 0.000000 18 H 1.095105 1.796326 0.000000 19 H 1.093669 1.813061 1.816768 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.227167 -0.397646 -0.688863 2 1 0 -0.399813 0.359665 -1.449299 3 6 0 -1.234140 -1.425808 -0.501764 4 1 0 -1.039495 -2.472503 -0.707048 5 6 0 -2.282692 -0.892421 0.143921 6 1 0 -3.316490 -1.202972 0.094979 7 6 0 -1.904901 0.427549 0.627548 8 1 0 -1.174194 0.519244 1.435355 9 6 0 -2.450636 1.670586 0.049476 10 1 0 -3.277528 2.065848 0.669468 11 1 0 -1.703017 2.480363 -0.005865 12 1 0 -2.862980 1.534371 -0.963725 13 6 0 1.069513 -0.439908 -0.060052 14 8 0 1.526138 -1.186273 0.783726 15 8 0 1.820917 0.656790 -0.489713 16 6 0 3.141355 0.795780 0.088333 17 1 0 3.793074 0.020044 -0.325697 18 1 0 3.090835 0.706158 1.178595 19 1 0 3.445180 1.796864 -0.230463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9655998 0.9601915 0.8066649 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 265.0537144602 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998377 0.009114 0.011904 -0.054945 Ang= 6.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.270281757539E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9991 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 0.021094792 -0.013596858 0.019531634 2 1 -0.000705006 0.000551427 0.001490790 3 6 -0.032631951 0.017252344 0.003156979 4 1 0.001493641 -0.000684008 -0.003299309 5 6 0.031409372 -0.025020405 -0.001077147 6 1 -0.000616895 0.003457089 0.005413735 7 6 -0.031641253 0.009966384 -0.030636022 8 1 0.002855412 0.001251509 0.001959213 9 6 0.010040563 0.000716902 0.008952339 10 1 0.000118758 -0.000840981 -0.000765302 11 1 -0.000704564 0.001869003 0.000087678 12 1 -0.000668303 0.000456482 0.000403236 13 6 -0.001358271 0.004292137 -0.004121969 14 8 0.000658561 -0.000027778 -0.000781693 15 8 0.000644562 0.000316608 -0.000218276 16 6 -0.000137347 0.000160423 -0.000068604 17 1 0.000048772 -0.000031632 -0.000049959 18 1 0.000074708 -0.000083579 -0.000013150 19 1 0.000024450 -0.000005069 0.000035827 ------------------------------------------------------------------- Cartesian Forces: Max 0.032631951 RMS 0.010542257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040979108 RMS 0.008656607 Search for a saddle point. Step number 3 out of a maximum of 83 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 --- -0.04458 -0.02122 0.00007 0.00082 0.00134 Eigenvalues --- 0.00145 0.01553 0.01579 0.02854 0.04495 Eigenvalues --- 0.04547 0.04732 0.05265 0.06036 0.06069 Eigenvalues --- 0.08220 0.08523 0.08755 0.09185 0.10617 Eigenvalues --- 0.11163 0.11393 0.11861 0.11985 0.12975 Eigenvalues --- 0.13994 0.14375 0.14905 0.15622 0.17648 Eigenvalues --- 0.18103 0.21601 0.23109 0.25900 0.25939 Eigenvalues --- 0.26010 0.26361 0.26600 0.27203 0.27749 Eigenvalues --- 0.27817 0.28349 0.29109 0.35993 0.40154 Eigenvalues --- 0.42316 0.49388 0.52086 0.56566 0.84926 Eigenvalues --- 0.90494 Eigenvectors required to have negative eigenvalues: D3 D4 D5 D6 D16 1 -0.33783 -0.32665 -0.31969 -0.27072 -0.26389 A5 D14 A8 D18 D17 1 0.26230 -0.23099 0.22680 0.20366 0.20303 RFO step: Lambda0=2.075849348D-02 Lambda=-2.21573463D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14741505 RMS(Int)= 0.03978814 Iteration 2 RMS(Cart)= 0.08588031 RMS(Int)= 0.00293855 Iteration 3 RMS(Cart)= 0.00508795 RMS(Int)= 0.00087304 Iteration 4 RMS(Cart)= 0.00000880 RMS(Int)= 0.00087303 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00151 0.00000 -0.01109 -0.01109 2.04306 R2 2.74246 -0.01054 0.00000 0.00854 0.00854 2.75100 R3 2.72446 -0.00189 0.00000 -0.00462 -0.00462 2.71985 R4 2.04894 -0.00018 0.00000 0.00087 0.00087 2.04980 R5 2.53595 0.00384 0.00000 -0.01509 -0.01509 2.52085 R6 2.04193 0.00004 0.00000 0.00016 0.00016 2.04209 R7 2.75080 -0.01323 0.00000 0.01305 0.01305 2.76385 R8 2.06568 -0.00054 0.00000 -0.00537 -0.00537 2.06031 R9 2.78831 -0.00205 0.00000 -0.00192 -0.00192 2.78639 R10 2.09101 -0.00004 0.00000 -0.00002 -0.00002 2.09099 R11 2.08533 -0.00085 0.00000 0.00033 0.00033 2.08567 R12 2.08312 -0.00059 0.00000 0.00095 0.00095 2.08408 R13 2.29703 -0.00078 0.00000 0.00275 0.00275 2.29978 R14 2.64019 -0.00055 0.00000 -0.00092 -0.00092 2.63927 R15 2.73653 -0.00005 0.00000 0.00001 0.00001 2.73653 R16 2.06830 -0.00003 0.00000 0.00010 0.00010 2.06840 R17 2.06945 -0.00002 0.00000 -0.00024 -0.00024 2.06921 R18 2.06673 -0.00001 0.00000 -0.00002 -0.00002 2.06671 A1 2.06414 0.00279 0.00000 0.01243 0.01084 2.07498 A2 2.05826 0.00061 0.00000 0.01460 0.01302 2.07128 A3 2.14965 -0.00393 0.00000 -0.01245 -0.01403 2.13561 A4 2.13525 0.01792 0.00000 0.00585 0.00339 2.13865 A5 1.89927 -0.03835 0.00000 0.01017 0.00772 1.90698 A6 2.23327 0.02024 0.00000 0.00526 0.00280 2.23606 A7 2.22878 0.02221 0.00000 0.01950 0.01656 2.24534 A8 1.89387 -0.04098 0.00000 0.00165 -0.00131 1.89256 A9 2.12230 0.01871 0.00000 0.01562 0.01262 2.13492 A10 2.08872 -0.00160 0.00000 0.00636 0.00534 2.09406 A11 2.13858 0.00076 0.00000 -0.02098 -0.02201 2.11657 A12 2.05567 0.00096 0.00000 0.01298 0.01193 2.06760 A13 1.93672 0.00254 0.00000 0.00441 0.00441 1.94113 A14 1.96847 -0.00274 0.00000 -0.00120 -0.00121 1.96726 A15 1.97615 -0.00082 0.00000 -0.00052 -0.00052 1.97563 A16 1.84653 0.00050 0.00000 0.00182 0.00181 1.84835 A17 1.85418 -0.00021 0.00000 0.00037 0.00037 1.85455 A18 1.87340 0.00091 0.00000 -0.00486 -0.00486 1.86854 A19 2.28978 -0.00036 0.00000 -0.00445 -0.00458 2.28520 A20 1.90347 -0.00053 0.00000 0.00529 0.00515 1.90862 A21 2.08682 0.00092 0.00000 -0.00314 -0.00328 2.08354 A22 2.02973 0.00000 0.00000 0.00034 0.00034 2.03006 A23 1.90067 -0.00004 0.00000 -0.00018 -0.00018 1.90050 A24 1.92569 -0.00009 0.00000 0.00056 0.00056 1.92625 A25 1.79754 -0.00001 0.00000 -0.00011 -0.00011 1.79743 A26 1.92418 0.00012 0.00000 -0.00055 -0.00055 1.92363 A27 1.95312 0.00003 0.00000 -0.00015 -0.00015 1.95297 A28 1.95836 -0.00003 0.00000 0.00047 0.00047 1.95883 D1 2.00831 0.00190 0.00000 -0.29708 -0.29715 1.71117 D2 -1.30724 0.00235 0.00000 -0.17758 -0.17754 -1.48477 D3 -0.96994 0.00574 0.00000 -0.40458 -0.40463 -1.37457 D4 1.99769 0.00619 0.00000 -0.28508 -0.28502 1.71267 D5 -3.11374 0.00206 0.00000 -0.30294 -0.30298 2.86647 D6 0.11503 0.00160 0.00000 -0.27076 -0.27082 -0.15578 D7 -0.13497 -0.00157 0.00000 -0.19596 -0.19590 -0.33087 D8 3.09381 -0.00203 0.00000 -0.16378 -0.16374 2.93007 D9 2.66176 0.00586 0.00000 0.21977 0.21998 2.88174 D10 -0.18593 0.00480 0.00000 0.07998 0.07974 -0.10618 D11 -0.66637 0.00550 0.00000 0.34804 0.34828 -0.31809 D12 2.76912 0.00445 0.00000 0.20825 0.20804 2.97717 D13 -1.21035 0.00275 0.00000 -0.10052 -0.10064 -1.31100 D14 1.90813 0.00898 0.00000 -0.18610 -0.18602 1.72210 D15 2.20370 0.00020 0.00000 -0.23110 -0.23117 1.97253 D16 -0.96100 0.00642 0.00000 -0.31668 -0.31655 -1.27756 D17 1.72858 -0.00283 0.00000 0.07264 0.07268 1.80126 D18 -2.48635 -0.00227 0.00000 0.07718 0.07722 -2.40913 D19 -0.35461 -0.00380 0.00000 0.06940 0.06943 -0.28517 D20 -1.43571 0.00325 0.00000 -0.01148 -0.01152 -1.44722 D21 0.63255 0.00380 0.00000 -0.00694 -0.00698 0.62557 D22 2.76429 0.00228 0.00000 -0.01472 -0.01476 2.74953 D23 3.10239 0.00026 0.00000 -0.02021 -0.02022 3.08217 D24 0.03620 -0.00008 0.00000 0.00777 0.00778 0.04398 D25 1.25519 0.00002 0.00000 -0.00080 -0.00080 1.25440 D26 -0.85893 -0.00005 0.00000 -0.00035 -0.00035 -0.85929 D27 -2.95233 0.00003 0.00000 -0.00111 -0.00111 -2.95344 Item Value Threshold Converged? Maximum Force 0.040979 0.000450 NO RMS Force 0.008657 0.000300 NO Maximum Displacement 0.685429 0.001800 NO RMS Displacement 0.210820 0.001200 NO Predicted change in Energy=-2.696000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260766 0.368214 -0.826409 2 1 0 0.391763 -0.409036 -1.566402 3 6 0 1.297404 1.379382 -0.677494 4 1 0 1.229243 2.357475 -1.141479 5 6 0 2.244121 0.921506 0.143222 6 1 0 3.242284 1.303853 0.302094 7 6 0 1.801777 -0.360957 0.689775 8 1 0 1.035446 -0.387653 1.464827 9 6 0 2.271595 -1.637959 0.121727 10 1 0 3.047365 -2.099586 0.761597 11 1 0 1.466219 -2.387543 0.034428 12 1 0 2.721750 -1.528690 -0.879118 13 6 0 -0.963861 0.403320 -0.071039 14 8 0 -1.250045 0.988322 0.957039 15 8 0 -1.867751 -0.513805 -0.611839 16 6 0 -3.129788 -0.657612 0.083579 17 1 0 -3.733313 0.239190 -0.088313 18 1 0 -2.959959 -0.799589 1.155949 19 1 0 -3.569939 -1.541680 -0.386286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081142 0.000000 3 C 1.455766 2.192893 0.000000 4 H 2.234810 2.921560 1.084709 0.000000 5 C 2.275965 2.850331 1.333979 2.177715 0.000000 6 H 3.322407 3.814542 2.178957 2.691906 1.080628 7 C 2.281495 2.660975 2.269934 3.327335 1.462566 8 H 2.534014 3.098893 2.789368 3.790266 2.218431 9 C 2.994516 2.809591 3.269885 4.318065 2.559702 10 H 4.046843 3.915325 4.151695 5.176163 3.186626 11 H 3.128635 2.762536 3.837324 4.894294 3.400995 12 H 3.107646 2.674850 3.244426 4.171174 2.697548 13 C 1.439280 2.175718 2.536494 3.126382 3.256620 14 O 2.418217 3.319021 3.051905 3.524943 3.588309 15 O 2.313997 2.455112 3.688723 4.256306 4.420151 16 C 3.657357 3.896865 4.932404 5.439914 5.601435 17 H 4.063755 4.429582 5.191848 5.497568 6.020705 18 H 3.958103 4.335640 5.121969 5.726660 5.574068 19 H 4.302988 4.286098 5.684050 6.229436 6.336479 6 7 8 9 10 6 H 0.000000 7 C 2.235385 0.000000 8 H 3.013847 1.090267 0.000000 9 C 3.103067 1.474496 2.212521 0.000000 10 H 3.439845 2.139972 2.733691 1.106505 0.000000 11 H 4.105173 2.156184 2.496230 1.103688 1.764006 12 H 3.112798 2.161337 3.104782 1.102847 1.767455 13 C 4.317620 2.968453 2.642300 3.830424 4.800808 14 O 4.550773 3.347478 2.715626 4.471806 5.295386 15 O 5.500146 3.896538 3.571696 4.351555 5.344100 16 C 6.670712 4.977532 4.396578 5.489761 6.379360 17 H 7.067169 5.621639 5.054329 6.294977 7.222868 18 H 6.604646 4.804565 4.028443 5.398299 6.159014 19 H 7.414668 5.604226 5.095877 5.864372 6.739259 11 12 13 14 15 11 H 0.000000 12 H 1.774416 0.000000 13 C 3.702071 4.239031 0.000000 14 O 4.430098 5.047968 1.216994 0.000000 15 O 3.878649 4.707967 1.396639 2.258169 0.000000 16 C 4.911045 5.993836 2.416759 2.646784 1.448111 17 H 5.826657 6.739334 2.774366 2.796530 2.078798 18 H 4.834300 6.079055 2.633799 2.481934 2.097538 19 H 5.124000 6.310975 3.267116 3.686101 2.001211 16 17 18 19 16 C 0.000000 17 H 1.094551 0.000000 18 H 1.094978 1.795920 0.000000 19 H 1.093656 1.813002 1.816939 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.254788 -0.398464 -0.792355 2 1 0 -0.361585 0.332479 -1.581776 3 6 0 -1.317042 -1.372570 -0.587447 4 1 0 -1.269919 -2.379866 -0.987109 5 6 0 -2.257671 -0.840040 0.194300 6 1 0 -3.266010 -1.187104 0.369098 7 6 0 -1.787499 0.463869 0.661056 8 1 0 -1.025972 0.521854 1.439129 9 6 0 -2.221829 1.712646 0.008329 10 1 0 -2.990257 2.233141 0.610787 11 1 0 -1.397632 2.435350 -0.120220 12 1 0 -2.667802 1.550098 -0.987140 13 6 0 0.963491 -0.414488 -0.026152 14 8 0 1.228230 -0.938848 1.039697 15 8 0 1.893356 0.443782 -0.617189 16 6 0 3.153851 0.601482 0.078014 17 1 0 3.736204 -0.318863 -0.030944 18 1 0 2.980368 0.816266 1.137612 19 1 0 3.618835 1.442561 -0.443963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0187276 0.9917420 0.8739845 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.3320743889 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 0.030681 0.004685 0.025714 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.214486400030E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9993 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 0.017112052 -0.025818082 0.036033786 2 1 -0.002515599 0.003028588 -0.003859403 3 6 -0.011172444 0.019928402 -0.005484808 4 1 0.000167716 -0.001149496 -0.000840082 5 6 0.027917776 -0.004092874 0.004297892 6 1 -0.001645522 0.001819669 0.003496163 7 6 -0.044197236 0.001276432 -0.043295285 8 1 0.005612316 0.001329596 0.007593312 9 6 0.010328594 -0.001034410 0.009538513 10 1 -0.000034033 -0.000582268 -0.000635262 11 1 -0.000607771 0.001328588 0.000466098 12 1 -0.000235887 0.000448740 0.000332295 13 6 -0.001199340 0.001563669 -0.007065959 14 8 0.000168705 0.001759754 -0.000194981 15 8 0.000269398 0.000105664 -0.000163168 16 6 -0.000080601 0.000217440 -0.000037743 17 1 0.000036915 -0.000054104 -0.000079829 18 1 0.000053159 -0.000082911 -0.000118010 19 1 0.000021802 0.000007603 0.000016469 ------------------------------------------------------------------- Cartesian Forces: Max 0.044197236 RMS 0.011739122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054873048 RMS 0.011213411 Search for a saddle point. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02494 -0.00004 0.00007 0.00082 0.00134 Eigenvalues --- 0.00702 0.01051 0.01563 0.02829 0.04495 Eigenvalues --- 0.04546 0.04745 0.05275 0.06036 0.06069 Eigenvalues --- 0.08338 0.08596 0.08603 0.09012 0.10607 Eigenvalues --- 0.11182 0.11392 0.11852 0.11985 0.12973 Eigenvalues --- 0.13984 0.14374 0.14905 0.15631 0.17667 Eigenvalues --- 0.18200 0.21692 0.25399 0.25902 0.25939 Eigenvalues --- 0.26011 0.26362 0.26612 0.27213 0.27751 Eigenvalues --- 0.27869 0.28362 0.30803 0.35991 0.40370 Eigenvalues --- 0.42482 0.49422 0.52116 0.60515 0.90092 Eigenvalues --- 0.91320 Eigenvectors required to have negative eigenvalues: D15 D13 D1 D2 D8 1 0.38730 0.38647 0.38516 0.36037 0.23599 D7 A5 D22 D21 D20 1 0.21987 0.15845 -0.14708 -0.13996 -0.13972 RFO step: Lambda0=1.902159382D-02 Lambda=-3.62597641D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14443134 RMS(Int)= 0.04615962 Iteration 2 RMS(Cart)= 0.11529637 RMS(Int)= 0.00297192 Iteration 3 RMS(Cart)= 0.00463619 RMS(Int)= 0.00037678 Iteration 4 RMS(Cart)= 0.00000619 RMS(Int)= 0.00037676 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00016 0.00000 0.01466 0.01466 2.05772 R2 2.75100 0.00100 0.00000 -0.01587 -0.01587 2.73512 R3 2.71985 -0.00330 0.00000 0.01370 0.01370 2.73355 R4 2.04980 -0.00069 0.00000 -0.00626 -0.00626 2.04354 R5 2.52085 -0.01340 0.00000 0.03626 0.03626 2.55711 R6 2.04209 -0.00036 0.00000 -0.00419 -0.00419 2.03790 R7 2.76385 -0.00333 0.00000 -0.02349 -0.02349 2.74036 R8 2.06031 0.00142 0.00000 0.01588 0.01588 2.07619 R9 2.78639 -0.00087 0.00000 0.00403 0.00403 2.79042 R10 2.09099 -0.00015 0.00000 -0.00236 -0.00236 2.08863 R11 2.08567 -0.00050 0.00000 -0.00137 -0.00137 2.08430 R12 2.08408 -0.00035 0.00000 -0.00282 -0.00282 2.08126 R13 2.29978 0.00064 0.00000 -0.00593 -0.00593 2.29385 R14 2.63927 -0.00017 0.00000 -0.00319 -0.00319 2.63607 R15 2.73653 -0.00014 0.00000 0.00073 0.00073 2.73727 R16 2.06840 -0.00005 0.00000 -0.00007 -0.00007 2.06833 R17 2.06921 -0.00010 0.00000 0.00021 0.00021 2.06942 R18 2.06671 -0.00002 0.00000 0.00011 0.00011 2.06682 A1 2.07498 -0.00007 0.00000 0.01233 0.01198 2.08696 A2 2.07128 -0.00058 0.00000 -0.01932 -0.01962 2.05166 A3 2.13561 0.00031 0.00000 0.00473 0.00441 2.14003 A4 2.13865 0.02494 0.00000 0.03848 0.03689 2.17554 A5 1.90698 -0.05152 0.00000 -0.06803 -0.06963 1.83736 A6 2.23606 0.02650 0.00000 0.03487 0.03327 2.26933 A7 2.24534 0.02846 0.00000 0.03076 0.02996 2.27530 A8 1.89256 -0.05487 0.00000 -0.05398 -0.05478 1.83778 A9 2.13492 0.02628 0.00000 0.03333 0.03251 2.16743 A10 2.09406 -0.00313 0.00000 -0.00983 -0.00992 2.08414 A11 2.11657 0.00373 0.00000 0.03174 0.03166 2.14822 A12 2.06760 0.00025 0.00000 -0.01968 -0.01977 2.04783 A13 1.94113 0.00184 0.00000 0.01285 0.01288 1.95400 A14 1.96726 -0.00226 0.00000 -0.01432 -0.01431 1.95295 A15 1.97563 -0.00057 0.00000 -0.00358 -0.00359 1.97204 A16 1.84835 0.00034 0.00000 -0.00353 -0.00348 1.84486 A17 1.85455 -0.00021 0.00000 -0.00263 -0.00263 1.85192 A18 1.86854 0.00099 0.00000 0.01175 0.01173 1.88026 A19 2.28520 -0.00082 0.00000 -0.00041 -0.00044 2.28475 A20 1.90862 -0.00019 0.00000 -0.00698 -0.00702 1.90160 A21 2.08354 0.00113 0.00000 0.00903 0.00899 2.09253 A22 2.03006 0.00021 0.00000 0.00130 0.00130 2.03136 A23 1.90050 -0.00003 0.00000 0.00007 0.00007 1.90057 A24 1.92625 -0.00008 0.00000 -0.00105 -0.00105 1.92520 A25 1.79743 -0.00002 0.00000 0.00014 0.00014 1.79757 A26 1.92363 0.00014 0.00000 0.00114 0.00114 1.92477 A27 1.95297 0.00000 0.00000 -0.00016 -0.00016 1.95281 A28 1.95883 -0.00002 0.00000 -0.00025 -0.00025 1.95857 D1 1.71117 -0.00041 0.00000 0.28475 0.28463 1.99580 D2 -1.48477 -0.00138 0.00000 0.38231 0.38203 -1.10275 D3 -1.37457 0.00680 0.00000 0.33329 0.33357 -1.04100 D4 1.71267 0.00584 0.00000 0.43085 0.43097 2.14364 D5 2.86647 0.00467 0.00000 0.12271 0.12248 2.98895 D6 -0.15578 0.00340 0.00000 0.10544 0.10523 -0.05055 D7 -0.33087 -0.00252 0.00000 0.07523 0.07543 -0.25543 D8 2.93007 -0.00378 0.00000 0.05796 0.05819 2.98826 D9 2.88174 0.00456 0.00000 -0.09629 -0.09627 2.78547 D10 -0.10618 0.00458 0.00000 -0.17228 -0.17239 -0.27857 D11 -0.31809 0.00324 0.00000 0.00811 0.00822 -0.30987 D12 2.97717 0.00326 0.00000 -0.06787 -0.06789 2.90927 D13 -1.31100 -0.00128 0.00000 0.31875 0.31866 -0.99233 D14 1.72210 0.00807 0.00000 0.34184 0.34183 2.06394 D15 1.97253 -0.00213 0.00000 0.24814 0.24815 2.22068 D16 -1.27756 0.00722 0.00000 0.27123 0.27132 -1.00624 D17 1.80126 -0.00430 0.00000 -0.01320 -0.01316 1.78810 D18 -2.40913 -0.00412 0.00000 -0.01845 -0.01845 -2.42758 D19 -0.28517 -0.00496 0.00000 -0.01651 -0.01647 -0.30165 D20 -1.44722 0.00470 0.00000 0.01008 0.01007 -1.43715 D21 0.62557 0.00488 0.00000 0.00483 0.00478 0.63035 D22 2.74953 0.00404 0.00000 0.00678 0.00676 2.75628 D23 3.08217 0.00067 0.00000 0.01297 0.01300 3.09517 D24 0.04398 -0.00029 0.00000 -0.00141 -0.00144 0.04254 D25 1.25440 0.00004 0.00000 0.00082 0.00082 1.25521 D26 -0.85929 -0.00006 0.00000 0.00001 0.00001 -0.85927 D27 -2.95344 0.00001 0.00000 0.00074 0.00074 -2.95270 Item Value Threshold Converged? Maximum Force 0.054873 0.000450 NO RMS Force 0.011213 0.000300 NO Maximum Displacement 0.555397 0.001800 NO RMS Displacement 0.202789 0.001200 NO Predicted change in Energy=-1.434340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260083 0.414028 -0.643395 2 1 0 0.459566 -0.433991 -1.296670 3 6 0 1.245938 1.466225 -0.517536 4 1 0 1.102352 2.485968 -0.847575 5 6 0 2.333901 0.872246 0.025218 6 1 0 3.368068 1.177952 0.028080 7 6 0 1.855711 -0.389280 0.556994 8 1 0 1.038281 -0.390201 1.291083 9 6 0 2.343308 -1.700223 0.083592 10 1 0 3.067374 -2.150380 0.786927 11 1 0 1.524859 -2.433364 -0.012168 12 1 0 2.857320 -1.642429 -0.888745 13 6 0 -1.048578 0.494616 -0.032358 14 8 0 -1.480577 1.235803 0.826398 15 8 0 -1.830343 -0.564267 -0.494412 16 6 0 -3.162288 -0.672866 0.064408 17 1 0 -3.782863 0.133247 -0.339358 18 1 0 -3.122290 -0.610229 1.156973 19 1 0 -3.494744 -1.655703 -0.281598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088897 0.000000 3 C 1.447365 2.199147 0.000000 4 H 2.245895 3.023412 1.081397 0.000000 5 C 2.226595 2.639465 1.353165 2.209656 0.000000 6 H 3.270172 3.579484 2.210030 2.758831 1.078409 7 C 2.152270 2.321054 2.229201 3.287464 1.450137 8 H 2.234856 2.652035 2.600104 3.584733 2.207899 9 C 3.055879 2.656492 3.404698 4.464442 2.573149 10 H 4.062375 3.753402 4.254302 5.294208 3.202257 11 H 3.178953 2.604282 3.942078 5.007619 3.403381 12 H 3.321874 2.715870 3.521090 4.486120 2.726332 13 C 1.446532 2.176072 2.538548 3.042460 3.403980 14 O 2.421880 3.325624 3.048464 3.322141 3.914626 15 O 2.312821 2.429871 3.686046 4.246100 4.435596 16 C 3.659911 3.876522 4.934250 5.384896 5.709378 17 H 4.064073 4.385933 5.205518 5.446000 6.172020 18 H 3.966217 4.345240 5.118306 5.608231 5.766161 19 H 4.302722 4.261399 5.681212 6.213459 6.360642 6 7 8 9 10 6 H 0.000000 7 C 2.241248 0.000000 8 H 3.079316 1.098672 0.000000 9 C 3.055668 1.476629 2.208458 0.000000 10 H 3.426961 2.149993 2.733061 1.105257 0.000000 11 H 4.054706 2.147484 2.471788 1.102961 1.760109 12 H 3.009316 2.159575 3.103003 1.101357 1.763523 13 C 4.469604 3.092491 2.624762 4.041739 4.960674 14 O 4.914266 3.720791 3.033885 4.877920 5.670242 15 O 5.507432 3.837065 3.383385 4.363926 5.305206 16 C 6.787665 5.050087 4.385135 5.600662 6.443118 17 H 7.236175 5.733236 5.116225 6.408624 7.308160 18 H 6.826180 5.018893 4.168543 5.675649 6.389126 19 H 7.431265 5.561873 4.962170 5.849632 6.666921 11 12 13 14 15 11 H 0.000000 12 H 1.780285 0.000000 13 C 3.898211 4.533916 0.000000 14 O 4.816494 5.481175 1.213854 0.000000 15 O 3.870847 4.826190 1.394949 2.259895 0.000000 16 C 5.007450 6.171242 2.416640 2.655522 1.448500 17 H 5.904782 6.895424 2.775095 2.806268 2.079159 18 H 5.127056 6.403603 2.633528 2.492455 2.097215 19 H 5.086626 6.381028 3.266454 3.693959 2.001688 16 17 18 19 16 C 0.000000 17 H 1.094513 0.000000 18 H 1.095089 1.796696 0.000000 19 H 1.093717 1.812923 1.816927 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.267741 -0.384021 -0.629192 2 1 0 -0.485155 0.453974 -1.289640 3 6 0 -1.237280 -1.448700 -0.483173 4 1 0 -1.082070 -2.469804 -0.803602 5 6 0 -2.328744 -0.864414 0.063062 6 1 0 -3.358365 -1.184736 0.078569 7 6 0 -1.863926 0.409448 0.576987 8 1 0 -1.040076 0.429911 1.303577 9 6 0 -2.374432 1.708142 0.094068 10 1 0 -3.098560 2.155533 0.799101 11 1 0 -1.567441 2.451761 -0.016932 12 1 0 -2.896217 1.632554 -0.872892 13 6 0 1.047338 -0.439402 -0.029230 14 8 0 1.497540 -1.165059 0.833430 15 8 0 1.809721 0.625432 -0.509630 16 6 0 3.144909 0.758974 0.035891 17 1 0 3.773326 -0.042552 -0.364866 18 1 0 3.115559 0.707576 1.129380 19 1 0 3.460170 1.742643 -0.323584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9941473 0.9751049 0.8161321 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.1229874667 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.031748 -0.007212 -0.018850 Ang= -4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.337169680182E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9989 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 0.016144465 -0.011793216 0.016851609 2 1 -0.004804325 0.003797167 -0.006223228 3 6 -0.012683732 0.008806897 -0.012262588 4 1 -0.001202562 -0.000821674 0.003769420 5 6 0.020418139 -0.008983493 0.009594411 6 1 -0.001934522 0.000222744 0.000284764 7 6 -0.029974798 0.006313224 -0.024746140 8 1 0.009466606 -0.001293653 0.009769764 9 6 0.008853235 -0.000925647 0.007549909 10 1 -0.000183452 0.000408052 -0.000130343 11 1 -0.000014482 0.000698075 -0.000347018 12 1 -0.000440028 0.000041082 0.000048010 13 6 -0.004101859 0.002033142 -0.002274292 14 8 0.000022218 0.000682482 -0.001687674 15 8 0.000643183 0.000804480 -0.000118045 16 6 -0.000292402 0.000253182 -0.000046276 17 1 0.000014663 -0.000037135 -0.000078672 18 1 0.000052319 -0.000127050 0.000027315 19 1 0.000017333 -0.000078658 0.000019074 ------------------------------------------------------------------- Cartesian Forces: Max 0.029974798 RMS 0.008017547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007894444 RMS 0.003037694 Search for a saddle point. Step number 5 out of a maximum of 83 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 --- -0.02900 0.00007 0.00063 0.00082 0.00144 Eigenvalues --- 0.00699 0.01563 0.02235 0.02836 0.04495 Eigenvalues --- 0.04549 0.04744 0.05302 0.06036 0.06069 Eigenvalues --- 0.08439 0.08646 0.08683 0.09095 0.10610 Eigenvalues --- 0.11190 0.11394 0.11868 0.11987 0.12986 Eigenvalues --- 0.13990 0.14375 0.14905 0.15647 0.17674 Eigenvalues --- 0.18210 0.21695 0.25434 0.25902 0.25939 Eigenvalues --- 0.26011 0.26362 0.26612 0.27213 0.27751 Eigenvalues --- 0.27871 0.28364 0.31007 0.36003 0.40381 Eigenvalues --- 0.42490 0.49423 0.52117 0.60581 0.90092 Eigenvalues --- 0.91334 Eigenvectors required to have negative eigenvalues: D1 D15 D13 D2 D8 1 -0.40965 -0.37243 -0.35721 -0.32143 -0.25343 D7 D11 D12 A5 D3 1 -0.24157 0.19756 0.18249 -0.16519 -0.15275 RFO step: Lambda0=3.758551850D-03 Lambda=-1.47498619D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13397459 RMS(Int)= 0.02824725 Iteration 2 RMS(Cart)= 0.04103835 RMS(Int)= 0.00236952 Iteration 3 RMS(Cart)= 0.00283063 RMS(Int)= 0.00217221 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00217221 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 -0.00010 0.00000 -0.00101 -0.00101 2.05670 R2 2.73512 -0.00256 0.00000 -0.03699 -0.03699 2.69813 R3 2.73355 0.00174 0.00000 0.03217 0.03217 2.76571 R4 2.04354 -0.00177 0.00000 -0.00870 -0.00870 2.03485 R5 2.55711 0.00733 0.00000 0.04273 0.04273 2.59984 R6 2.03790 -0.00179 0.00000 -0.01017 -0.01017 2.02772 R7 2.74036 -0.00339 0.00000 -0.03812 -0.03812 2.70224 R8 2.07619 -0.00051 0.00000 -0.00419 -0.00419 2.07200 R9 2.79042 0.00023 0.00000 0.01111 0.01111 2.80154 R10 2.08863 -0.00037 0.00000 -0.00443 -0.00443 2.08420 R11 2.08430 -0.00042 0.00000 -0.00352 -0.00352 2.08078 R12 2.08126 -0.00025 0.00000 -0.00186 -0.00186 2.07940 R13 2.29385 -0.00079 0.00000 -0.00675 -0.00675 2.28710 R14 2.63607 -0.00080 0.00000 -0.00782 -0.00782 2.62825 R15 2.73727 0.00016 0.00000 0.00187 0.00187 2.73914 R16 2.06833 -0.00001 0.00000 -0.00033 -0.00033 2.06800 R17 2.06942 0.00002 0.00000 0.00037 0.00037 2.06979 R18 2.06682 0.00006 0.00000 0.00060 0.00060 2.06742 A1 2.08696 0.00289 0.00000 0.05991 0.05647 2.14343 A2 2.05166 -0.00070 0.00000 -0.02534 -0.02779 2.02387 A3 2.14003 -0.00290 0.00000 -0.04687 -0.04970 2.09032 A4 2.17554 0.00326 0.00000 0.02126 0.01371 2.18924 A5 1.83736 -0.00689 0.00000 -0.01631 -0.02368 1.81367 A6 2.26933 0.00369 0.00000 0.00427 -0.00295 2.26639 A7 2.27530 0.00342 0.00000 -0.00931 -0.00931 2.26599 A8 1.83778 -0.00789 0.00000 -0.02081 -0.02083 1.81695 A9 2.16743 0.00456 0.00000 0.02933 0.02930 2.19673 A10 2.08414 0.00285 0.00000 0.03942 0.03330 2.11744 A11 2.14822 -0.00198 0.00000 -0.00956 -0.01538 2.13285 A12 2.04783 -0.00017 0.00000 -0.01541 -0.02103 2.02680 A13 1.95400 -0.00010 0.00000 -0.00620 -0.00620 1.94780 A14 1.95295 -0.00052 0.00000 -0.00101 -0.00103 1.95192 A15 1.97204 -0.00010 0.00000 -0.00312 -0.00314 1.96890 A16 1.84486 0.00055 0.00000 0.01270 0.01270 1.85756 A17 1.85192 0.00028 0.00000 0.00882 0.00882 1.86074 A18 1.88026 -0.00003 0.00000 -0.00990 -0.00993 1.87033 A19 2.28475 -0.00011 0.00000 0.00091 0.00066 2.28541 A20 1.90160 -0.00026 0.00000 -0.00720 -0.00745 1.89415 A21 2.09253 0.00050 0.00000 0.00990 0.00965 2.10218 A22 2.03136 0.00027 0.00000 0.00334 0.00334 2.03471 A23 1.90057 -0.00001 0.00000 -0.00030 -0.00031 1.90026 A24 1.92520 -0.00004 0.00000 -0.00115 -0.00115 1.92404 A25 1.79757 -0.00006 0.00000 -0.00063 -0.00063 1.79693 A26 1.92477 0.00014 0.00000 0.00286 0.00286 1.92764 A27 1.95281 0.00002 0.00000 0.00075 0.00075 1.95356 A28 1.95857 -0.00007 0.00000 -0.00181 -0.00181 1.95676 D1 1.99580 -0.00278 0.00000 0.26608 0.26487 2.26067 D2 -1.10275 -0.00420 0.00000 0.05983 0.05794 -1.04481 D3 -1.04100 0.00541 0.00000 0.40906 0.41095 -0.63005 D4 2.14364 0.00400 0.00000 0.20282 0.20402 2.34766 D5 2.98895 0.00508 0.00000 0.21523 0.21322 -3.08101 D6 -0.05055 0.00354 0.00000 0.17198 0.17003 0.11948 D7 -0.25543 -0.00275 0.00000 0.07986 0.08181 -0.17362 D8 2.98826 -0.00429 0.00000 0.03661 0.03862 3.02687 D9 2.78547 0.00063 0.00000 -0.06528 -0.06610 2.71937 D10 -0.27857 -0.00076 0.00000 -0.05525 -0.05625 -0.33482 D11 -0.30987 -0.00085 0.00000 -0.28738 -0.28639 -0.59626 D12 2.90927 -0.00224 0.00000 -0.27736 -0.27653 2.63274 D13 -0.99233 -0.00424 0.00000 0.01059 0.00880 -0.98353 D14 2.06394 0.00577 0.00000 0.21555 0.21716 2.28110 D15 2.22068 -0.00550 0.00000 0.02181 0.02020 2.24087 D16 -1.00624 0.00451 0.00000 0.22677 0.22855 -0.77768 D17 1.78810 -0.00498 0.00000 -0.11846 -0.11706 1.67104 D18 -2.42758 -0.00470 0.00000 -0.10718 -0.10580 -2.53338 D19 -0.30165 -0.00520 0.00000 -0.12322 -0.12182 -0.42346 D20 -1.43715 0.00498 0.00000 0.08503 0.08364 -1.35351 D21 0.63035 0.00526 0.00000 0.09631 0.09491 0.72525 D22 2.75628 0.00476 0.00000 0.08027 0.07889 2.83517 D23 3.09517 0.00080 0.00000 0.02457 0.02464 3.11981 D24 0.04254 -0.00051 0.00000 -0.01265 -0.01273 0.02982 D25 1.25521 0.00005 0.00000 0.00162 0.00162 1.25683 D26 -0.85927 -0.00009 0.00000 -0.00101 -0.00101 -0.86028 D27 -2.95270 0.00004 0.00000 0.00202 0.00202 -2.95069 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.649325 0.001800 NO RMS Displacement 0.167824 0.001200 NO Predicted change in Energy=-9.652362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239981 0.374210 -0.581117 2 1 0 0.387985 -0.465023 -1.258102 3 6 0 1.183313 1.437909 -0.449758 4 1 0 0.951597 2.488078 -0.503967 5 6 0 2.335251 0.809407 -0.036498 6 1 0 3.358897 1.115159 -0.136743 7 6 0 1.882363 -0.446363 0.476080 8 1 0 1.132059 -0.499152 1.273873 9 6 0 2.501507 -1.732615 0.076012 10 1 0 3.266435 -2.057867 0.800935 11 1 0 1.759749 -2.544494 0.020589 12 1 0 2.999083 -1.679956 -0.904021 13 6 0 -1.110674 0.529804 -0.039352 14 8 0 -1.584155 1.381721 0.678171 15 8 0 -1.870415 -0.569921 -0.423742 16 6 0 -3.241003 -0.607648 0.046459 17 1 0 -3.822139 0.144651 -0.495668 18 1 0 -3.277289 -0.415608 1.124165 19 1 0 -3.557467 -1.625142 -0.201455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088360 0.000000 3 C 1.427791 2.215202 0.000000 4 H 2.231768 3.099546 1.076794 0.000000 5 C 2.208204 2.628371 1.375777 2.225076 0.000000 6 H 3.236373 3.546934 2.221557 2.795506 1.073026 7 C 2.118590 2.289302 2.212765 3.230753 1.429966 8 H 2.235968 2.639264 2.593403 3.480923 2.208409 9 C 3.159910 2.802432 3.473657 4.533524 2.549936 10 H 4.121225 3.881013 4.257239 5.265630 3.128843 11 H 3.345233 2.800177 4.051301 5.123968 3.403397 12 H 3.454926 2.901598 3.636545 4.660982 2.718491 13 C 1.463553 2.172789 2.501093 2.881609 3.457252 14 O 2.434822 3.323997 2.989024 3.008574 4.024928 15 O 2.317309 2.409882 3.654766 4.161916 4.442987 16 C 3.670851 3.858986 4.899501 5.240648 5.754089 17 H 4.069498 4.321822 5.170026 5.317920 6.210168 18 H 3.987855 4.371713 5.080328 5.381978 5.860752 19 H 4.308383 4.246053 5.649684 6.110790 6.377960 6 7 8 9 10 6 H 0.000000 7 C 2.234739 0.000000 8 H 3.091058 1.096456 0.000000 9 C 2.981643 1.482510 2.198110 0.000000 10 H 3.309967 2.148984 2.684926 1.102914 0.000000 11 H 3.996884 2.150502 2.479545 1.101101 1.765177 12 H 2.920761 2.161827 3.102145 1.100373 1.766683 13 C 4.508791 3.190116 2.795204 4.263766 5.153757 14 O 5.016862 3.924217 3.357137 5.172458 5.947610 15 O 5.501597 3.861125 3.449893 4.551408 5.486443 16 C 6.823512 5.143876 4.543346 5.851739 6.709630 17 H 7.255204 5.816780 5.299985 6.621136 7.535260 18 H 6.926190 5.200285 4.412681 6.018938 6.754393 19 H 7.439727 5.607167 5.043422 6.066276 6.910694 11 12 13 14 15 11 H 0.000000 12 H 1.771519 0.000000 13 C 4.206451 4.745609 0.000000 14 O 5.198969 5.734394 1.210283 0.000000 15 O 4.156256 5.017456 1.390811 2.259439 0.000000 16 C 5.362795 6.402495 2.416498 2.664919 1.449491 17 H 6.217355 7.072836 2.776438 2.813683 2.079666 18 H 5.578691 6.716023 2.634729 2.509184 2.097409 19 H 5.400676 6.594313 3.264485 3.702557 2.002261 16 17 18 19 16 C 0.000000 17 H 1.094337 0.000000 18 H 1.095283 1.798502 0.000000 19 H 1.094032 1.813499 1.816243 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.247058 -0.346464 -0.559110 2 1 0 -0.454551 0.479037 -1.237359 3 6 0 -1.117930 -1.469015 -0.417516 4 1 0 -0.818552 -2.501998 -0.470468 5 6 0 -2.305352 -0.915648 0.002691 6 1 0 -3.307566 -1.287893 -0.088879 7 6 0 -1.931634 0.368721 0.508194 8 1 0 -1.180489 0.473052 1.300099 9 6 0 -2.636384 1.610467 0.109154 10 1 0 -3.415525 1.887540 0.838941 11 1 0 -1.949647 2.468836 0.045753 12 1 0 -3.136707 1.522147 -0.866908 13 6 0 1.114850 -0.411749 -0.027196 14 8 0 1.648244 -1.228528 0.689149 15 8 0 1.798300 0.733916 -0.420518 16 6 0 3.166946 0.862598 0.039126 17 1 0 3.791927 0.148012 -0.505243 18 1 0 3.223676 0.676965 1.117072 19 1 0 3.414458 1.897737 -0.214115 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0764957 0.9366334 0.7753366 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8997954206 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.013077 0.000464 -0.022662 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.407341685149E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9986 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 -0.001409533 -0.000761331 0.005359595 2 1 -0.001192657 0.001976801 -0.003556542 3 6 -0.008672826 0.002319878 0.002864859 4 1 0.000926231 0.000467268 -0.002739633 5 6 0.009782063 -0.003120612 0.003867299 6 1 0.000027060 -0.000218618 -0.000633131 7 6 -0.007881589 -0.001654128 -0.009443304 8 1 0.004764139 0.000277660 0.004282485 9 6 0.003250703 0.000235173 0.003442142 10 1 -0.000014666 0.000119083 0.000030955 11 1 -0.000056639 0.000166393 0.000001175 12 1 0.000037217 0.000044749 0.000115170 13 6 0.000776996 -0.002027131 -0.004053235 14 8 -0.000454802 0.001944218 0.000471442 15 8 0.000078025 0.000247089 0.000000709 16 6 -0.000001015 0.000070595 0.000061511 17 1 0.000021629 -0.000026894 -0.000022608 18 1 0.000000845 -0.000052861 -0.000055803 19 1 0.000018819 -0.000007332 0.000006912 ------------------------------------------------------------------- Cartesian Forces: Max 0.009782063 RMS 0.002992992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010691689 RMS 0.002479034 Search for a saddle point. Step number 6 out of a maximum of 83 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 --- -0.03117 0.00007 0.00061 0.00083 0.00268 Eigenvalues --- 0.01559 0.01649 0.02065 0.02874 0.04495 Eigenvalues --- 0.04550 0.04751 0.05315 0.06036 0.06069 Eigenvalues --- 0.08524 0.08568 0.09109 0.09366 0.10636 Eigenvalues --- 0.11192 0.11395 0.11890 0.11993 0.12993 Eigenvalues --- 0.14008 0.14377 0.14905 0.15664 0.17674 Eigenvalues --- 0.18228 0.21701 0.25505 0.25902 0.25940 Eigenvalues --- 0.26011 0.26362 0.26612 0.27214 0.27751 Eigenvalues --- 0.27878 0.28364 0.31107 0.36011 0.40447 Eigenvalues --- 0.42524 0.49427 0.52118 0.60588 0.90231 Eigenvalues --- 0.91660 Eigenvectors required to have negative eigenvalues: D1 D15 D13 D2 D8 1 -0.39698 -0.38338 -0.35891 -0.33059 -0.24933 D7 D11 A5 D12 D16 1 -0.24006 0.18633 -0.16564 0.16194 -0.14798 RFO step: Lambda0=5.019382235D-06 Lambda=-4.53541037D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08697747 RMS(Int)= 0.01096683 Iteration 2 RMS(Cart)= 0.01131883 RMS(Int)= 0.00210075 Iteration 3 RMS(Cart)= 0.00033770 RMS(Int)= 0.00209525 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00209525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00053 0.00000 0.00709 0.00709 2.06379 R2 2.69813 0.00058 0.00000 -0.00860 -0.00860 2.68953 R3 2.76571 -0.00172 0.00000 0.00652 0.00652 2.77224 R4 2.03485 0.00039 0.00000 -0.00153 -0.00153 2.03331 R5 2.59984 0.01069 0.00000 0.02060 0.02060 2.62044 R6 2.02772 0.00002 0.00000 -0.00474 -0.00474 2.02298 R7 2.70224 0.00012 0.00000 -0.00574 -0.00574 2.69650 R8 2.07200 -0.00016 0.00000 -0.00312 -0.00312 2.06889 R9 2.80154 -0.00012 0.00000 0.00733 0.00733 2.80887 R10 2.08420 -0.00002 0.00000 -0.00174 -0.00174 2.08247 R11 2.08078 -0.00008 0.00000 -0.00164 -0.00164 2.07914 R12 2.07940 -0.00008 0.00000 -0.00173 -0.00173 2.07767 R13 2.28710 0.00183 0.00000 -0.00052 -0.00052 2.28658 R14 2.62825 -0.00024 0.00000 -0.00309 -0.00309 2.62516 R15 2.73914 -0.00004 0.00000 0.00060 0.00060 2.73974 R16 2.06800 -0.00002 0.00000 -0.00014 -0.00014 2.06786 R17 2.06979 -0.00006 0.00000 -0.00008 -0.00008 2.06971 R18 2.06742 0.00000 0.00000 0.00021 0.00021 2.06763 A1 2.14343 -0.00112 0.00000 -0.01529 -0.01756 2.12587 A2 2.02387 -0.00071 0.00000 -0.01427 -0.01658 2.00729 A3 2.09032 0.00103 0.00000 0.00323 0.00103 2.09135 A4 2.18924 -0.00370 0.00000 0.03081 0.02468 2.21392 A5 1.81367 0.00883 0.00000 -0.00470 -0.01079 1.80288 A6 2.26639 -0.00441 0.00000 0.00576 -0.00030 2.26609 A7 2.26599 -0.00385 0.00000 0.00127 -0.00465 2.26134 A8 1.81695 0.00749 0.00000 -0.02959 -0.03562 1.78133 A9 2.19673 -0.00357 0.00000 0.01244 0.00620 2.20293 A10 2.11744 0.00022 0.00000 0.00884 0.00371 2.12115 A11 2.13285 -0.00035 0.00000 -0.01475 -0.01950 2.11335 A12 2.02680 -0.00035 0.00000 -0.01270 -0.01735 2.00945 A13 1.94780 -0.00014 0.00000 -0.00643 -0.00643 1.94137 A14 1.95192 -0.00016 0.00000 -0.00103 -0.00103 1.95090 A15 1.96890 0.00003 0.00000 0.00125 0.00126 1.97016 A16 1.85756 0.00016 0.00000 0.00694 0.00694 1.86450 A17 1.86074 0.00003 0.00000 0.00416 0.00416 1.86490 A18 1.87033 0.00011 0.00000 -0.00428 -0.00428 1.86605 A19 2.28541 -0.00076 0.00000 -0.00184 -0.00195 2.28347 A20 1.89415 0.00032 0.00000 -0.00072 -0.00082 1.89333 A21 2.10218 0.00046 0.00000 0.00389 0.00379 2.10597 A22 2.03471 0.00010 0.00000 0.00091 0.00091 2.03562 A23 1.90026 -0.00002 0.00000 -0.00021 -0.00021 1.90005 A24 1.92404 0.00002 0.00000 -0.00032 -0.00032 1.92372 A25 1.79693 -0.00004 0.00000 -0.00048 -0.00049 1.79645 A26 1.92764 0.00004 0.00000 0.00117 0.00117 1.92881 A27 1.95356 0.00001 0.00000 0.00056 0.00056 1.95412 A28 1.95676 -0.00002 0.00000 -0.00085 -0.00085 1.95591 D1 2.26067 -0.00355 0.00000 -0.17544 -0.17609 2.08458 D2 -1.04481 0.00045 0.00000 0.01067 0.01179 -1.03302 D3 -0.63005 0.00037 0.00000 -0.04652 -0.04764 -0.67769 D4 2.34766 0.00437 0.00000 0.13959 0.14024 2.48790 D5 -3.08101 0.00243 0.00000 0.18761 0.18746 -2.89355 D6 0.11948 0.00187 0.00000 0.16050 0.16038 0.27986 D7 -0.17362 -0.00131 0.00000 0.06690 0.06701 -0.10661 D8 3.02687 -0.00187 0.00000 0.03979 0.03993 3.06681 D9 2.71937 -0.00289 0.00000 -0.23748 -0.23579 2.48358 D10 -0.33482 -0.00379 0.00000 -0.04078 -0.04063 -0.37545 D11 -0.59626 0.00155 0.00000 -0.03660 -0.03675 -0.63301 D12 2.63274 0.00064 0.00000 0.16010 0.15842 2.79115 D13 -0.98353 -0.00195 0.00000 -0.07682 -0.07715 -1.06069 D14 2.28110 0.00292 0.00000 0.11113 0.11157 2.39267 D15 2.24087 -0.00275 0.00000 0.11016 0.10972 2.35059 D16 -0.77768 0.00212 0.00000 0.29811 0.29844 -0.47924 D17 1.67104 -0.00228 0.00000 -0.09299 -0.09228 1.57876 D18 -2.53338 -0.00228 0.00000 -0.08923 -0.08852 -2.62190 D19 -0.42346 -0.00223 0.00000 -0.09464 -0.09393 -0.51739 D20 -1.35351 0.00232 0.00000 0.08435 0.08364 -1.26987 D21 0.72525 0.00232 0.00000 0.08811 0.08740 0.81265 D22 2.83517 0.00236 0.00000 0.08270 0.08199 2.91716 D23 3.11981 0.00022 0.00000 0.01205 0.01208 3.13189 D24 0.02982 -0.00022 0.00000 -0.01149 -0.01153 0.01829 D25 1.25683 0.00003 0.00000 0.00128 0.00128 1.25812 D26 -0.86028 -0.00003 0.00000 0.00017 0.00017 -0.86011 D27 -2.95069 0.00001 0.00000 0.00158 0.00158 -2.94910 Item Value Threshold Converged? Maximum Force 0.010692 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.346737 0.001800 NO RMS Displacement 0.088519 0.001200 NO Predicted change in Energy=-3.106670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234051 0.384857 -0.484534 2 1 0 0.377805 -0.401574 -1.228558 3 6 0 1.167252 1.447810 -0.326795 4 1 0 0.974219 2.499317 -0.448482 5 6 0 2.349563 0.791354 -0.020077 6 1 0 3.352172 1.016497 -0.320228 7 6 0 1.876295 -0.464787 0.463920 8 1 0 1.228411 -0.532053 1.343877 9 6 0 2.530962 -1.737650 0.063191 10 1 0 3.334427 -2.011662 0.765866 11 1 0 1.819106 -2.576465 0.050525 12 1 0 2.985200 -1.688410 -0.936831 13 6 0 -1.146046 0.549921 -0.015295 14 8 0 -1.667872 1.446078 0.608176 15 8 0 -1.870383 -0.580734 -0.371329 16 6 0 -3.265789 -0.608850 0.021087 17 1 0 -3.822569 0.098656 -0.600881 18 1 0 -3.366375 -0.350192 1.080583 19 1 0 -3.555350 -1.644964 -0.178355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092112 0.000000 3 C 1.423240 2.203774 0.000000 4 H 2.240556 3.062580 1.075982 0.000000 5 C 2.203712 2.602179 1.386675 2.234332 0.000000 6 H 3.185693 3.418018 2.227094 2.805328 1.070517 7 C 2.078081 2.261404 2.187692 3.229881 1.426929 8 H 2.274326 2.712559 2.591281 3.530774 2.206526 9 C 3.175033 2.844258 3.486968 4.542813 2.536869 10 H 4.113288 3.913020 4.225932 5.233943 3.073201 11 H 3.401193 2.905779 4.094150 5.169759 3.410070 12 H 3.474453 2.922253 3.675996 4.671144 2.719137 13 C 1.467004 2.167827 2.500917 2.912614 3.503940 14 O 2.436703 3.312432 2.985315 3.034219 4.118634 15 O 2.318152 2.412735 3.652972 4.193379 4.451286 16 C 3.673145 3.857506 4.899258 5.278150 5.787439 17 H 4.068368 4.276371 5.176259 5.366151 6.237978 18 H 3.994116 4.399279 5.076150 5.412809 5.931823 19 H 4.309696 4.256601 5.647145 6.145326 6.389733 6 7 8 9 10 6 H 0.000000 7 C 2.233227 0.000000 8 H 3.110886 1.094807 0.000000 9 C 2.899435 1.486389 2.188666 0.000000 10 H 3.217089 2.147125 2.637924 1.101994 0.000000 11 H 3.923917 2.152521 2.490241 1.100231 1.768308 12 H 2.798462 2.165416 3.102434 1.099455 1.767945 13 C 4.532620 3.223945 2.942118 4.331227 5.219824 14 O 5.123214 4.029061 3.583673 5.297484 6.083078 15 O 5.461579 3.840401 3.542150 4.571554 5.516414 16 C 6.823171 5.163127 4.685457 5.905784 6.788626 17 H 7.238654 5.824802 5.449062 6.646831 7.585778 18 H 6.997785 5.280056 4.605916 6.143184 6.910882 19 H 7.403875 5.595364 5.141996 6.091808 6.963839 11 12 13 14 15 11 H 0.000000 12 H 1.767282 0.000000 13 C 4.309379 4.788167 0.000000 14 O 5.352648 5.819204 1.210007 0.000000 15 O 4.215832 5.012327 1.389174 2.260178 0.000000 16 C 5.452388 6.415444 2.416068 2.668472 1.449806 17 H 6.277667 7.046430 2.776747 2.814264 2.079734 18 H 5.736421 6.797300 2.634580 2.516876 2.097424 19 H 5.459383 6.584524 3.263258 3.706176 2.002233 16 17 18 19 16 C 0.000000 17 H 1.094264 0.000000 18 H 1.095241 1.799138 0.000000 19 H 1.094145 1.813875 1.815783 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.246093 -0.348736 -0.481447 2 1 0 -0.453623 0.431199 -1.217206 3 6 0 -1.093183 -1.482500 -0.331012 4 1 0 -0.819504 -2.514601 -0.463692 5 6 0 -2.321663 -0.922937 -0.013844 6 1 0 -3.304973 -1.222493 -0.312797 7 6 0 -1.945467 0.361529 0.480880 8 1 0 -1.301132 0.470573 1.359256 9 6 0 -2.698750 1.583391 0.094915 10 1 0 -3.518166 1.787370 0.802970 11 1 0 -2.054309 2.475108 0.088089 12 1 0 -3.151926 1.508522 -0.903998 13 6 0 1.144593 -0.410443 -0.018534 14 8 0 1.737078 -1.269215 0.594318 15 8 0 1.777369 0.776464 -0.365879 16 6 0 3.167981 0.909267 0.022063 17 1 0 3.775490 0.253172 -0.608719 18 1 0 3.292758 0.649113 1.078616 19 1 0 3.375298 1.966617 -0.168156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1068819 0.9256599 0.7591774 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.4170182829 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004728 -0.000749 -0.006336 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.412174071790E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9986 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 -0.005253477 -0.000733245 0.002957208 2 1 -0.001036834 0.000573133 -0.001150815 3 6 0.005944326 0.004410396 -0.008836641 4 1 -0.001387780 0.000164487 0.003831831 5 6 -0.003763357 -0.003287232 -0.005611137 6 1 0.001540774 0.003262492 0.005208581 7 6 0.001266706 -0.003364661 0.001869899 8 1 0.001521063 0.000702159 0.001984476 9 6 -0.000962437 -0.000313265 -0.000234974 10 1 -0.000042363 0.000122932 0.000132990 11 1 0.000034900 -0.000332654 0.000118994 12 1 0.000233167 -0.000034969 0.000009352 13 6 0.002491530 -0.002252801 -0.000702535 14 8 -0.000462213 0.001162031 0.000451970 15 8 -0.000178380 -0.000127749 0.000014967 16 6 0.000052614 0.000050302 -0.000029021 17 1 -0.000007813 -0.000017028 0.000020606 18 1 -0.000002299 -0.000003669 -0.000034933 19 1 0.000011874 0.000019339 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.008836641 RMS 0.002383362 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 0.006064631 RMS 0.001634658 Search for a saddle point. Step number 7 out of a maximum of 83 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 --- -0.03110 -0.00040 0.00007 0.00083 0.01264 Eigenvalues --- 0.01559 0.01635 0.02523 0.02899 0.04495 Eigenvalues --- 0.04550 0.04849 0.05618 0.06036 0.06070 Eigenvalues --- 0.08200 0.08697 0.09326 0.09534 0.10656 Eigenvalues --- 0.11193 0.11396 0.11899 0.12008 0.13017 Eigenvalues --- 0.14010 0.14377 0.14905 0.15697 0.17669 Eigenvalues --- 0.18228 0.21701 0.25500 0.25903 0.25940 Eigenvalues --- 0.26011 0.26362 0.26614 0.27215 0.27751 Eigenvalues --- 0.27881 0.28364 0.31105 0.36028 0.40546 Eigenvalues --- 0.42539 0.49428 0.52132 0.60664 0.90298 Eigenvalues --- 0.91888 Eigenvectors required to have negative eigenvalues: D1 D15 D13 D2 D8 1 -0.40062 -0.38054 -0.36200 -0.33221 -0.24580 D7 D11 A5 D12 D3 1 -0.23548 0.18544 -0.17053 0.16966 -0.14825 RFO step: Lambda0=1.128074535D-05 Lambda=-3.17748339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11808009 RMS(Int)= 0.06382263 Iteration 2 RMS(Cart)= 0.12022125 RMS(Int)= 0.01785107 Iteration 3 RMS(Cart)= 0.04137098 RMS(Int)= 0.00189053 Iteration 4 RMS(Cart)= 0.00119369 RMS(Int)= 0.00168544 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00168544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06379 0.00023 0.00000 -0.00444 -0.00444 2.05936 R2 2.68953 0.00370 0.00000 0.00567 0.00567 2.69520 R3 2.77224 -0.00201 0.00000 -0.01092 -0.01092 2.76131 R4 2.03331 -0.00002 0.00000 0.00110 0.00110 2.03441 R5 2.62044 0.00216 0.00000 0.00046 0.00046 2.62090 R6 2.02298 0.00067 0.00000 0.00332 0.00332 2.02630 R7 2.69650 0.00347 0.00000 0.00079 0.00079 2.69730 R8 2.06889 0.00065 0.00000 -0.00122 -0.00122 2.06767 R9 2.80887 0.00015 0.00000 -0.00611 -0.00611 2.80276 R10 2.08247 0.00002 0.00000 0.00058 0.00058 2.08305 R11 2.07914 0.00023 0.00000 0.00117 0.00117 2.08030 R12 2.07767 0.00009 0.00000 0.00109 0.00109 2.07876 R13 2.28658 0.00129 0.00000 0.00314 0.00314 2.28972 R14 2.62516 0.00014 0.00000 0.00370 0.00370 2.62886 R15 2.73974 -0.00007 0.00000 -0.00046 -0.00046 2.73927 R16 2.06786 -0.00002 0.00000 0.00014 0.00014 2.06800 R17 2.06971 -0.00003 0.00000 0.00007 0.00007 2.06977 R18 2.06763 -0.00002 0.00000 -0.00014 -0.00014 2.06749 A1 2.12587 0.00001 0.00000 0.00833 0.00831 2.13419 A2 2.00729 -0.00080 0.00000 0.00278 0.00277 2.01006 A3 2.09135 0.00074 0.00000 -0.00746 -0.00748 2.08387 A4 2.21392 -0.00210 0.00000 -0.00794 -0.00917 2.20475 A5 1.80288 0.00322 0.00000 0.00791 0.00666 1.80954 A6 2.26609 -0.00103 0.00000 0.00213 0.00086 2.26696 A7 2.26134 -0.00304 0.00000 0.00500 -0.00319 2.25815 A8 1.78133 0.00606 0.00000 0.03488 0.02677 1.80809 A9 2.20293 -0.00169 0.00000 0.02048 0.01242 2.21536 A10 2.12115 -0.00178 0.00000 -0.02210 -0.02233 2.09882 A11 2.11335 0.00194 0.00000 0.00924 0.00894 2.12230 A12 2.00945 -0.00031 0.00000 0.00071 0.00035 2.00980 A13 1.94137 -0.00043 0.00000 -0.00395 -0.00395 1.93742 A14 1.95090 0.00035 0.00000 0.00380 0.00381 1.95470 A15 1.97016 0.00019 0.00000 -0.00018 -0.00018 1.96997 A16 1.86450 -0.00009 0.00000 0.00408 0.00408 1.86859 A17 1.86490 -0.00001 0.00000 0.00026 0.00026 1.86516 A18 1.86605 -0.00003 0.00000 -0.00391 -0.00391 1.86214 A19 2.28347 -0.00034 0.00000 0.00383 0.00381 2.28728 A20 1.89333 0.00028 0.00000 0.00133 0.00132 1.89464 A21 2.10597 0.00007 0.00000 -0.00490 -0.00491 2.10106 A22 2.03562 -0.00005 0.00000 -0.00385 -0.00385 2.03177 A23 1.90005 0.00003 0.00000 -0.00033 -0.00033 1.89973 A24 1.92372 0.00000 0.00000 0.00110 0.00110 1.92483 A25 1.79645 -0.00002 0.00000 -0.00036 -0.00036 1.79609 A26 1.92881 -0.00001 0.00000 -0.00093 -0.00093 1.92787 A27 1.95412 -0.00001 0.00000 0.00033 0.00033 1.95444 A28 1.95591 0.00000 0.00000 0.00027 0.00027 1.95618 D1 2.08458 0.00076 0.00000 0.01905 0.01887 2.10345 D2 -1.03302 -0.00302 0.00000 -0.06692 -0.06673 -1.09974 D3 -0.67769 0.00109 0.00000 0.00720 0.00700 -0.67069 D4 2.48790 -0.00269 0.00000 -0.07878 -0.07859 2.40931 D5 -2.89355 0.00028 0.00000 0.46666 0.46668 -2.42687 D6 0.27986 0.00007 0.00000 0.45701 0.45701 0.73687 D7 -0.10661 0.00012 0.00000 0.47910 0.47910 0.37249 D8 3.06681 -0.00009 0.00000 0.46945 0.46944 -2.74694 D9 2.48358 0.00411 0.00000 0.23451 0.23406 2.71764 D10 -0.37545 -0.00085 0.00000 0.00881 0.00954 -0.36591 D11 -0.63301 0.00019 0.00000 0.14510 0.14437 -0.48864 D12 2.79115 -0.00477 0.00000 -0.08060 -0.08015 2.71100 D13 -1.06069 0.00077 0.00000 -0.04261 -0.04159 -1.10227 D14 2.39267 0.00140 0.00000 0.00424 0.00490 2.39757 D15 2.35059 -0.00360 0.00000 -0.25448 -0.25514 2.09545 D16 -0.47924 -0.00297 0.00000 -0.20763 -0.20865 -0.68789 D17 1.57876 -0.00043 0.00000 -0.03898 -0.03908 1.53969 D18 -2.62190 -0.00059 0.00000 -0.03393 -0.03403 -2.65592 D19 -0.51739 -0.00024 0.00000 -0.03637 -0.03647 -0.55387 D20 -1.26987 0.00044 0.00000 0.00906 0.00916 -1.26071 D21 0.81265 0.00028 0.00000 0.01411 0.01421 0.82686 D22 2.91716 0.00063 0.00000 0.01167 0.01176 2.92892 D23 3.13189 0.00013 0.00000 0.00821 0.00819 3.14008 D24 0.01829 -0.00004 0.00000 -0.00045 -0.00043 0.01785 D25 1.25812 0.00000 0.00000 0.00534 0.00534 1.26345 D26 -0.86011 0.00000 0.00000 0.00601 0.00601 -0.85410 D27 -2.94910 0.00000 0.00000 0.00538 0.00538 -2.94372 Item Value Threshold Converged? Maximum Force 0.006065 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.967356 0.001800 NO RMS Displacement 0.267201 0.001200 NO Predicted change in Energy=-2.898273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240791 0.480142 -0.637425 2 1 0 0.405037 -0.211780 -1.463170 3 6 0 1.192206 1.481460 -0.281992 4 1 0 1.023144 2.544539 -0.265499 5 6 0 2.308567 0.752393 0.099775 6 1 0 3.340615 1.043193 0.108858 7 6 0 1.777356 -0.534498 0.414500 8 1 0 1.065578 -0.650891 1.237310 9 6 0 2.457921 -1.781544 -0.011478 10 1 0 3.198837 -2.103353 0.738560 11 1 0 1.749314 -2.613645 -0.143208 12 1 0 2.995976 -1.670840 -0.964534 13 6 0 -1.152290 0.635682 -0.224745 14 8 0 -1.781982 1.619847 0.096273 15 8 0 -1.752603 -0.619181 -0.210797 16 6 0 -3.147848 -0.662181 0.179932 17 1 0 -3.754590 -0.244151 -0.629197 18 1 0 -3.300754 -0.095935 1.104927 19 1 0 -3.330197 -1.732104 0.317769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089765 0.000000 3 C 1.426240 2.209498 0.000000 4 H 2.238781 3.068186 1.076564 0.000000 5 C 2.212077 2.644968 1.386920 2.235514 0.000000 6 H 3.237726 3.558630 2.227218 2.786549 1.072273 7 C 2.120630 2.347989 2.211694 3.242175 1.427349 8 H 2.339688 2.814557 2.621304 3.531431 2.192764 9 C 3.228421 2.964102 3.510329 4.564877 2.540772 10 H 4.161468 4.028769 4.233082 5.229213 3.058744 11 H 3.477270 3.052595 4.135156 5.210483 3.420821 12 H 3.510665 3.015039 3.695463 4.706393 2.734473 13 C 1.461223 2.162674 2.493046 2.894461 3.477998 14 O 2.434923 3.251119 3.001338 2.975678 4.181517 15 O 2.316062 2.527810 3.617964 4.209143 4.297764 16 C 3.668221 3.940259 4.862575 5.280022 5.637368 17 H 4.060509 4.242529 5.250626 5.543988 6.187599 18 H 3.988758 4.510147 4.959678 5.248453 5.761465 19 H 4.307944 4.408526 5.580219 6.130371 6.165705 6 7 8 9 10 6 H 0.000000 7 C 2.241942 0.000000 8 H 3.052723 1.094163 0.000000 9 C 2.961886 1.483155 2.185513 0.000000 10 H 3.212068 2.141712 2.628534 1.102304 0.000000 11 H 3.996028 2.152830 2.495141 1.100849 1.771730 12 H 2.938864 2.162878 3.100782 1.100034 1.768826 13 C 4.523666 3.218817 2.951579 4.349953 5.230925 14 O 5.154967 4.172692 3.816650 5.436713 6.251665 15 O 5.367172 3.585914 3.168622 4.372565 5.255549 16 C 6.709210 4.932439 4.344092 5.719638 6.532186 17 H 7.248718 5.637023 5.184912 6.429654 7.326496 18 H 6.811574 5.143561 4.403448 6.103275 6.812388 19 H 7.228115 5.246972 4.619245 5.797686 6.553104 11 12 13 14 15 11 H 0.000000 12 H 1.765679 0.000000 13 C 4.357073 4.803691 0.000000 14 O 5.518139 5.897696 1.211670 0.000000 15 O 4.030617 4.921698 1.391133 2.260178 0.000000 16 C 5.281555 6.330385 2.414635 2.660873 1.449561 17 H 6.011959 6.907825 2.776626 2.809266 2.079341 18 H 5.779264 6.812621 2.630434 2.503589 2.098020 19 H 5.176007 6.455116 3.262516 3.698866 2.001695 16 17 18 19 16 C 0.000000 17 H 1.094338 0.000000 18 H 1.095276 1.798644 0.000000 19 H 1.094068 1.814073 1.815911 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.236555 -0.478744 -0.553902 2 1 0 -0.470372 0.136296 -1.422605 3 6 0 -1.079218 -1.547930 -0.128554 4 1 0 -0.800416 -2.584234 -0.042912 5 6 0 -2.266153 -0.915335 0.209908 6 1 0 -3.262327 -1.310675 0.243260 7 6 0 -1.872427 0.437790 0.436533 8 1 0 -1.178214 0.681667 1.246338 9 6 0 -2.678321 1.576413 -0.067274 10 1 0 -3.450153 1.868225 0.663613 11 1 0 -2.059956 2.467186 -0.257054 12 1 0 -3.200099 1.347652 -1.008279 13 6 0 1.164356 -0.460939 -0.138808 14 8 0 1.892483 -1.350907 0.243204 15 8 0 1.630718 0.847730 -0.210537 16 6 0 3.013151 1.061338 0.169564 17 1 0 3.661670 0.656178 -0.613280 18 1 0 3.222413 0.576390 1.129078 19 1 0 3.082842 2.151178 0.235716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9398293 0.9749664 0.7674960 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.7768503974 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.009767 -0.003926 -0.011378 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.418221496413E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9986 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 0.002780437 -0.005075132 0.004589635 2 1 0.001319663 -0.000596079 0.001316373 3 6 0.007883036 -0.001631079 -0.001354208 4 1 -0.000454752 -0.000175492 0.000873082 5 6 -0.004128435 0.008811602 0.000696972 6 1 0.000102011 -0.001066537 -0.001440162 7 6 -0.002677840 -0.000222429 -0.002141989 8 1 -0.002249174 0.000388583 -0.001007814 9 6 -0.000503462 -0.000592923 -0.001640378 10 1 -0.000076038 -0.000263291 -0.000025577 11 1 0.000003574 -0.000020796 0.000408700 12 1 0.000254412 0.000127691 0.000128291 13 6 -0.003246329 0.000518335 -0.000502413 14 8 0.000813373 -0.000733411 0.000364489 15 8 0.000469055 0.000697693 -0.000171825 16 6 -0.000250448 -0.000136301 -0.000173855 17 1 -0.000032489 -0.000030656 0.000050460 18 1 0.000026518 -0.000017065 0.000012279 19 1 -0.000033115 0.000017286 0.000017941 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811602 RMS 0.002133001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013193893 RMS 0.003145127 Search for a saddle point. Step number 8 out of a maximum of 83 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 --- -0.03162 0.00007 0.00082 0.00142 0.01272 Eigenvalues --- 0.01559 0.01616 0.02540 0.02908 0.04495 Eigenvalues --- 0.04553 0.04860 0.05697 0.06036 0.06070 Eigenvalues --- 0.08576 0.08686 0.09345 0.09548 0.10660 Eigenvalues --- 0.11195 0.11396 0.11897 0.12010 0.13022 Eigenvalues --- 0.14010 0.14377 0.14905 0.15700 0.17686 Eigenvalues --- 0.18267 0.21704 0.25556 0.25903 0.25940 Eigenvalues --- 0.26011 0.26362 0.26614 0.27215 0.27751 Eigenvalues --- 0.27884 0.28365 0.31223 0.36028 0.40567 Eigenvalues --- 0.42545 0.49430 0.52137 0.60679 0.90328 Eigenvalues --- 0.92145 Eigenvectors required to have negative eigenvalues: D15 D1 D13 D2 D11 1 -0.40694 -0.39925 -0.36742 -0.33416 0.20563 A5 D8 D12 D16 D7 1 -0.16919 -0.16913 0.16555 -0.16073 -0.15722 RFO step: Lambda0=9.556108352D-04 Lambda=-1.92435799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07265236 RMS(Int)= 0.00159602 Iteration 2 RMS(Cart)= 0.00263974 RMS(Int)= 0.00011293 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00011292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00042 0.00000 0.00118 0.00118 2.06054 R2 2.69520 0.00116 0.00000 -0.00416 -0.00416 2.69105 R3 2.76131 0.00207 0.00000 0.00388 0.00388 2.76519 R4 2.03441 -0.00009 0.00000 0.00039 0.00039 2.03480 R5 2.62090 -0.01261 0.00000 -0.00101 -0.00101 2.61989 R6 2.02630 -0.00020 0.00000 -0.00072 -0.00072 2.02558 R7 2.69730 0.00154 0.00000 -0.00160 -0.00160 2.69570 R8 2.06767 0.00066 0.00000 0.00272 0.00272 2.07038 R9 2.80276 0.00081 0.00000 0.00084 0.00084 2.80360 R10 2.08305 0.00001 0.00000 0.00036 0.00036 2.08341 R11 2.08030 -0.00004 0.00000 -0.00011 -0.00011 2.08019 R12 2.07876 0.00003 0.00000 -0.00055 -0.00055 2.07821 R13 2.28972 -0.00092 0.00000 -0.00127 -0.00127 2.28846 R14 2.62886 -0.00056 0.00000 -0.00293 -0.00293 2.62593 R15 2.73927 0.00026 0.00000 0.00062 0.00062 2.73990 R16 2.06800 -0.00003 0.00000 -0.00027 -0.00027 2.06773 R17 2.06977 0.00000 0.00000 0.00004 0.00004 2.06982 R18 2.06749 -0.00001 0.00000 -0.00003 -0.00003 2.06746 A1 2.13419 -0.00140 0.00000 -0.00603 -0.00605 2.12814 A2 2.01006 0.00031 0.00000 0.00100 0.00100 2.01106 A3 2.08387 0.00116 0.00000 0.00733 0.00732 2.09119 A4 2.20475 0.00577 0.00000 -0.00315 -0.00333 2.20142 A5 1.80954 -0.01230 0.00000 -0.00060 -0.00078 1.80876 A6 2.26696 0.00639 0.00000 0.00170 0.00152 2.26847 A7 2.25815 0.00717 0.00000 0.00658 0.00632 2.26447 A8 1.80809 -0.01319 0.00000 -0.00226 -0.00251 1.80559 A9 2.21536 0.00584 0.00000 -0.00646 -0.00669 2.20867 A10 2.09882 -0.00056 0.00000 0.00617 0.00574 2.10456 A11 2.12230 0.00068 0.00000 0.00607 0.00565 2.12794 A12 2.00980 0.00034 0.00000 0.00399 0.00355 2.01336 A13 1.93742 0.00022 0.00000 0.00303 0.00303 1.94045 A14 1.95470 -0.00016 0.00000 -0.00279 -0.00279 1.95191 A15 1.96997 0.00001 0.00000 0.00053 0.00053 1.97051 A16 1.86859 -0.00026 0.00000 -0.00575 -0.00575 1.86284 A17 1.86516 -0.00013 0.00000 -0.00152 -0.00153 1.86363 A18 1.86214 0.00030 0.00000 0.00629 0.00630 1.86844 A19 2.28728 -0.00014 0.00000 -0.00316 -0.00316 2.28412 A20 1.89464 -0.00016 0.00000 -0.00052 -0.00052 1.89412 A21 2.10106 0.00030 0.00000 0.00363 0.00362 2.10468 A22 2.03177 0.00043 0.00000 0.00227 0.00227 2.03404 A23 1.89973 0.00010 0.00000 0.00024 0.00024 1.89997 A24 1.92483 -0.00006 0.00000 -0.00063 -0.00063 1.92420 A25 1.79609 0.00005 0.00000 0.00022 0.00022 1.79631 A26 1.92787 -0.00001 0.00000 0.00055 0.00055 1.92843 A27 1.95444 -0.00004 0.00000 -0.00015 -0.00015 1.95430 A28 1.95618 -0.00004 0.00000 -0.00028 -0.00028 1.95590 D1 2.10345 0.00222 0.00000 0.09529 0.09524 2.19869 D2 -1.09974 0.00008 0.00000 0.06283 0.06285 -1.03689 D3 -0.67069 0.00193 0.00000 0.08760 0.08757 -0.58311 D4 2.40931 -0.00021 0.00000 0.05514 0.05518 2.46449 D5 -2.42687 -0.00046 0.00000 -0.13087 -0.13088 -2.55775 D6 0.73687 -0.00037 0.00000 -0.12790 -0.12792 0.60896 D7 0.37249 -0.00056 0.00000 -0.12528 -0.12527 0.24723 D8 -2.74694 -0.00047 0.00000 -0.12231 -0.12230 -2.86925 D9 2.71764 0.00162 0.00000 -0.04287 -0.04293 2.67471 D10 -0.36591 0.00507 0.00000 -0.00331 -0.00319 -0.36909 D11 -0.48864 -0.00070 0.00000 -0.07721 -0.07732 -0.56596 D12 2.71100 0.00275 0.00000 -0.03764 -0.03758 2.67342 D13 -1.10227 -0.00041 0.00000 0.06082 0.06096 -1.04131 D14 2.39757 -0.00202 0.00000 0.00628 0.00635 2.40392 D15 2.09545 0.00284 0.00000 0.09849 0.09842 2.19387 D16 -0.68789 0.00123 0.00000 0.04396 0.04381 -0.64408 D17 1.53969 0.00081 0.00000 0.04428 0.04429 1.58398 D18 -2.65592 0.00052 0.00000 0.03718 0.03719 -2.61873 D19 -0.55387 0.00081 0.00000 0.04373 0.04373 -0.51013 D20 -1.26071 -0.00055 0.00000 -0.00805 -0.00806 -1.26876 D21 0.82686 -0.00084 0.00000 -0.01515 -0.01515 0.81171 D22 2.92892 -0.00055 0.00000 -0.00860 -0.00861 2.92031 D23 3.14008 0.00007 0.00000 0.00305 0.00305 -3.14006 D24 0.01785 0.00015 0.00000 0.00574 0.00574 0.02360 D25 1.26345 -0.00001 0.00000 0.00102 0.00102 1.26447 D26 -0.85410 -0.00002 0.00000 0.00057 0.00057 -0.85353 D27 -2.94372 0.00002 0.00000 0.00107 0.00107 -2.94265 Item Value Threshold Converged? Maximum Force 0.013194 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.255207 0.001800 NO RMS Displacement 0.071924 0.001200 NO Predicted change in Energy=-5.563658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233490 0.451748 -0.580286 2 1 0 0.400449 -0.289050 -1.362776 3 6 0 1.185441 1.470994 -0.292501 4 1 0 0.992757 2.530002 -0.264060 5 6 0 2.327593 0.763985 0.050567 6 1 0 3.358327 1.047971 -0.026192 7 6 0 1.825200 -0.518835 0.420548 8 1 0 1.109652 -0.620989 1.243891 9 6 0 2.495397 -1.774432 0.001764 10 1 0 3.239162 -2.097260 0.748816 11 1 0 1.779317 -2.602835 -0.111012 12 1 0 3.028489 -1.676412 -0.955128 13 6 0 -1.160576 0.621145 -0.169113 14 8 0 -1.762086 1.602507 0.207234 15 8 0 -1.793487 -0.614186 -0.234837 16 6 0 -3.194395 -0.645042 0.137577 17 1 0 -3.780976 -0.166062 -0.652213 18 1 0 -3.344222 -0.129879 1.092480 19 1 0 -3.404454 -1.716220 0.211100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090389 0.000000 3 C 1.424041 2.204418 0.000000 4 H 2.235090 3.083028 1.076770 0.000000 5 C 2.209238 2.611571 1.386387 2.235977 0.000000 6 H 3.229103 3.510431 2.229642 2.801592 1.071893 7 C 2.115949 2.294114 2.208428 3.233738 1.426504 8 H 2.290425 2.721740 2.596660 3.495187 2.196715 9 C 3.226590 2.908115 3.512175 4.566919 2.544425 10 H 4.159088 3.973252 4.246711 5.242500 3.083056 11 H 3.455470 2.970150 4.120888 5.195009 3.414995 12 H 3.532930 2.999591 3.707030 4.723950 2.730973 13 C 1.463277 2.165661 2.498252 2.879165 3.497997 14 O 2.434494 3.274062 2.992482 2.944746 4.177695 15 O 2.316072 2.488236 3.636663 4.201182 4.354780 16 C 3.669969 3.911610 4.883189 5.270148 5.699585 17 H 4.062364 4.243152 5.241626 5.496176 6.218802 18 H 3.992049 4.480645 4.999881 5.265411 5.835585 19 H 4.308249 4.357888 5.610622 6.131203 6.247683 6 7 8 9 10 6 H 0.000000 7 C 2.237172 0.000000 8 H 3.074912 1.095600 0.000000 9 C 2.951506 1.483600 2.189430 0.000000 10 H 3.241499 2.144405 2.638047 1.102493 0.000000 11 H 3.978549 2.151213 2.492374 1.100791 1.768067 12 H 2.897236 2.163417 3.103472 1.099744 1.767744 13 C 4.541265 3.249940 2.948459 4.374258 5.252620 14 O 5.155641 4.173035 3.776966 5.438024 6.244523 15 O 5.417333 3.678793 3.258052 4.449346 5.338037 16 C 6.769880 5.029148 4.444021 5.802388 6.623685 17 H 7.268798 5.718782 5.265017 6.512096 7.414496 18 H 6.896587 5.227399 4.483425 6.164038 6.879654 19 H 7.309738 5.369067 4.758502 5.903851 6.676224 11 12 13 14 15 11 H 0.000000 12 H 1.769526 0.000000 13 C 4.363530 4.841989 0.000000 14 O 5.507061 5.920474 1.211001 0.000000 15 O 4.090842 4.989850 1.389583 2.260562 0.000000 16 C 5.350940 6.401720 2.415307 2.666052 1.449892 17 H 6.094884 6.981527 2.778413 2.818227 2.079694 18 H 5.815028 6.869928 2.631343 2.507583 2.097880 19 H 5.268901 6.537922 3.262335 3.702882 2.002137 16 17 18 19 16 C 0.000000 17 H 1.094197 0.000000 18 H 1.095300 1.798894 0.000000 19 H 1.094054 1.813854 1.815747 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.235206 -0.437006 -0.517836 2 1 0 -0.476655 0.246339 -1.332508 3 6 0 -1.079869 -1.531891 -0.177741 4 1 0 -0.782047 -2.563868 -0.101844 5 6 0 -2.286590 -0.927488 0.139419 6 1 0 -3.283809 -1.316355 0.082059 7 6 0 -1.914668 0.414889 0.447006 8 1 0 -1.211756 0.626104 1.260419 9 6 0 -2.707858 1.576432 -0.024944 10 1 0 -3.479131 1.857539 0.710996 11 1 0 -2.078511 2.466161 -0.180015 12 1 0 -3.229839 1.381382 -0.973061 13 6 0 1.169411 -0.446944 -0.107800 14 8 0 1.866731 -1.344756 0.309576 15 8 0 1.675319 0.841099 -0.234062 16 6 0 3.066631 1.029083 0.128015 17 1 0 3.697089 0.575081 -0.642486 18 1 0 3.268685 0.576274 1.104651 19 1 0 3.168456 2.118146 0.150964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9935054 0.9542808 0.7573171 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.4533539979 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004504 0.000662 0.001778 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424480324082E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9986 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 -0.000611999 0.001726411 0.000035915 2 1 -0.000170475 -0.000467868 0.000230954 3 6 -0.000220361 -0.001023017 -0.000853546 4 1 0.000093000 0.000031506 0.000016370 5 6 -0.000458951 0.000104980 0.001699294 6 1 -0.000056806 -0.000184315 -0.000683985 7 6 0.001774666 0.000169440 -0.000102764 8 1 -0.000240849 -0.000157409 0.000042592 9 6 0.000093550 -0.000118908 -0.000046601 10 1 -0.000041437 -0.000031009 0.000025405 11 1 0.000003624 -0.000024140 0.000006880 12 1 0.000065793 0.000005056 0.000012037 13 6 -0.000108536 -0.000190910 -0.000529448 14 8 0.000001101 0.000144838 0.000419186 15 8 -0.000133819 0.000017118 -0.000266785 16 6 0.000000425 0.000002865 -0.000007583 17 1 0.000003205 0.000002344 -0.000002921 18 1 0.000002892 -0.000004466 -0.000000027 19 1 0.000004976 -0.000002517 0.000005027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774666 RMS 0.000478065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380116 RMS 0.000673607 Search for a saddle point. Step number 9 out of a maximum of 83 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 --- -0.03781 0.00007 0.00081 0.00114 0.01272 Eigenvalues --- 0.01560 0.01697 0.02544 0.02914 0.04495 Eigenvalues --- 0.04553 0.04855 0.05687 0.06036 0.06070 Eigenvalues --- 0.08546 0.08674 0.09319 0.09523 0.10656 Eigenvalues --- 0.11194 0.11396 0.11896 0.12010 0.13020 Eigenvalues --- 0.14010 0.14377 0.14905 0.15703 0.17673 Eigenvalues --- 0.18263 0.21707 0.25632 0.25903 0.25940 Eigenvalues --- 0.26012 0.26362 0.26614 0.27215 0.27751 Eigenvalues --- 0.27886 0.28366 0.31375 0.36028 0.40576 Eigenvalues --- 0.42544 0.49431 0.52135 0.60691 0.90339 Eigenvalues --- 0.92252 Eigenvectors required to have negative eigenvalues: D15 D1 D13 D2 D11 1 0.41618 0.39351 0.35885 0.32574 -0.21939 A5 D16 D12 D9 D3 1 0.17909 0.16747 -0.16097 -0.15274 0.15166 RFO step: Lambda0=1.019275078D-04 Lambda=-4.18898343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11547411 RMS(Int)= 0.01093275 Iteration 2 RMS(Cart)= 0.02303485 RMS(Int)= 0.00022873 Iteration 3 RMS(Cart)= 0.00033081 RMS(Int)= 0.00008916 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06054 0.00013 0.00000 0.00222 0.00222 2.06276 R2 2.69105 -0.00018 0.00000 0.00501 0.00501 2.69605 R3 2.76519 0.00011 0.00000 -0.00024 -0.00024 2.76495 R4 2.03480 0.00001 0.00000 0.00017 0.00017 2.03497 R5 2.61989 0.00130 0.00000 -0.00631 -0.00631 2.61359 R6 2.02558 -0.00005 0.00000 0.00000 0.00000 2.02558 R7 2.69570 -0.00046 0.00000 0.00467 0.00467 2.70038 R8 2.07038 0.00020 0.00000 0.00232 0.00232 2.07271 R9 2.80360 0.00020 0.00000 0.00122 0.00122 2.80482 R10 2.08341 0.00000 0.00000 0.00008 0.00008 2.08349 R11 2.08019 0.00002 0.00000 -0.00008 -0.00008 2.08012 R12 2.07821 0.00002 0.00000 0.00014 0.00014 2.07836 R13 2.28846 0.00025 0.00000 0.00125 0.00125 2.28971 R14 2.62593 0.00005 0.00000 -0.00024 -0.00024 2.62569 R15 2.73990 -0.00001 0.00000 -0.00022 -0.00022 2.73968 R16 2.06773 0.00000 0.00000 0.00008 0.00008 2.06781 R17 2.06982 0.00000 0.00000 -0.00017 -0.00017 2.06965 R18 2.06746 0.00000 0.00000 0.00009 0.00009 2.06755 A1 2.12814 0.00027 0.00000 -0.00075 -0.00077 2.12737 A2 2.01106 -0.00032 0.00000 -0.00573 -0.00574 2.00532 A3 2.09119 0.00003 0.00000 0.00325 0.00324 2.09443 A4 2.20142 -0.00159 0.00000 0.00030 0.00029 2.20171 A5 1.80876 0.00338 0.00000 0.00353 0.00352 1.81228 A6 2.26847 -0.00176 0.00000 -0.00306 -0.00307 2.26540 A7 2.26447 -0.00152 0.00000 -0.00215 -0.00258 2.26190 A8 1.80559 0.00289 0.00000 -0.00390 -0.00433 1.80126 A9 2.20867 -0.00140 0.00000 0.00123 0.00079 2.20946 A10 2.10456 0.00021 0.00000 -0.00065 -0.00066 2.10389 A11 2.12794 -0.00008 0.00000 -0.00064 -0.00065 2.12729 A12 2.01336 -0.00012 0.00000 -0.00072 -0.00073 2.01262 A13 1.94045 -0.00002 0.00000 -0.00148 -0.00148 1.93898 A14 1.95191 0.00002 0.00000 0.00110 0.00110 1.95301 A15 1.97051 0.00003 0.00000 0.00070 0.00070 1.97121 A16 1.86284 -0.00003 0.00000 -0.00046 -0.00046 1.86239 A17 1.86363 -0.00001 0.00000 0.00053 0.00053 1.86416 A18 1.86844 0.00001 0.00000 -0.00045 -0.00045 1.86798 A19 2.28412 -0.00008 0.00000 -0.00257 -0.00257 2.28155 A20 1.89412 0.00007 0.00000 0.00291 0.00291 1.89703 A21 2.10468 0.00001 0.00000 -0.00043 -0.00043 2.10425 A22 2.03404 0.00001 0.00000 0.00042 0.00042 2.03446 A23 1.89997 0.00000 0.00000 0.00013 0.00013 1.90010 A24 1.92420 0.00000 0.00000 -0.00015 -0.00015 1.92405 A25 1.79631 -0.00001 0.00000 -0.00017 -0.00017 1.79615 A26 1.92843 0.00001 0.00000 0.00004 0.00004 1.92847 A27 1.95430 0.00001 0.00000 0.00007 0.00007 1.95436 A28 1.95590 0.00000 0.00000 0.00007 0.00007 1.95597 D1 2.19869 -0.00002 0.00000 -0.05958 -0.05959 2.13910 D2 -1.03689 0.00017 0.00000 -0.05179 -0.05179 -1.08868 D3 -0.58311 0.00013 0.00000 -0.04784 -0.04784 -0.63095 D4 2.46449 0.00033 0.00000 -0.04005 -0.04004 2.42445 D5 -2.55775 -0.00031 0.00000 -0.22487 -0.22488 -2.78263 D6 0.60896 -0.00034 0.00000 -0.22082 -0.22083 0.38813 D7 0.24723 -0.00034 0.00000 -0.23501 -0.23500 0.01223 D8 -2.86925 -0.00038 0.00000 -0.23096 -0.23095 -3.10020 D9 2.67471 -0.00029 0.00000 -0.03423 -0.03417 2.64053 D10 -0.36909 0.00008 0.00000 0.01833 0.01829 -0.35081 D11 -0.56596 -0.00005 0.00000 -0.02574 -0.02570 -0.59166 D12 2.67342 0.00032 0.00000 0.02682 0.02676 2.70019 D13 -1.04131 -0.00004 0.00000 -0.04195 -0.04197 -1.08328 D14 2.40392 -0.00005 0.00000 -0.03382 -0.03383 2.37009 D15 2.19387 0.00033 0.00000 0.00859 0.00860 2.20247 D16 -0.64408 0.00033 0.00000 0.01672 0.01674 -0.62735 D17 1.58398 0.00008 0.00000 0.00581 0.00581 1.58980 D18 -2.61873 0.00003 0.00000 0.00497 0.00497 -2.61376 D19 -0.51013 0.00008 0.00000 0.00570 0.00570 -0.50444 D20 -1.26876 0.00002 0.00000 0.01354 0.01354 -1.25522 D21 0.81171 -0.00002 0.00000 0.01270 0.01270 0.82441 D22 2.92031 0.00002 0.00000 0.01343 0.01343 2.93373 D23 -3.14006 0.00002 0.00000 -0.00724 -0.00724 3.13589 D24 0.02360 -0.00001 0.00000 -0.00363 -0.00363 0.01997 D25 1.26447 0.00000 0.00000 -0.00488 -0.00488 1.25959 D26 -0.85353 0.00000 0.00000 -0.00492 -0.00492 -0.85845 D27 -2.94265 0.00000 0.00000 -0.00483 -0.00483 -2.94749 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.532401 0.001800 NO RMS Displacement 0.133157 0.001200 NO Predicted change in Energy=-2.048524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230453 0.408695 -0.554755 2 1 0 0.362907 -0.354409 -1.323935 3 6 0 1.181760 1.453554 -0.357954 4 1 0 0.982073 2.510854 -0.401159 5 6 0 2.337662 0.784934 0.002137 6 1 0 3.362178 1.063452 -0.145333 7 6 0 1.855492 -0.485109 0.445394 8 1 0 1.182690 -0.555524 1.308767 9 6 0 2.511569 -1.755410 0.046790 10 1 0 3.284491 -2.048767 0.776252 11 1 0 1.794383 -2.588738 -0.006697 12 1 0 3.006583 -1.693106 -0.933354 13 6 0 -1.143285 0.570639 -0.077866 14 8 0 -1.679156 1.497824 0.488969 15 8 0 -1.846943 -0.598033 -0.341794 16 6 0 -3.236396 -0.625567 0.071144 17 1 0 -3.815939 0.022454 -0.593351 18 1 0 -3.329642 -0.291248 1.109903 19 1 0 -3.505803 -1.679345 -0.047299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091564 0.000000 3 C 1.426690 2.207345 0.000000 4 H 2.237766 3.073210 1.076859 0.000000 5 C 2.211790 2.637467 1.383050 2.231383 0.000000 6 H 3.225529 3.520663 2.225222 2.797378 1.071892 7 C 2.107115 2.318494 2.204019 3.233467 1.428977 8 H 2.304168 2.764708 2.610432 3.516642 2.199562 9 C 3.201359 2.908340 3.497094 4.554232 2.546682 10 H 4.139789 3.977095 4.239594 5.241906 3.086358 11 H 3.425033 2.962509 4.103513 5.178927 3.417147 12 H 3.502542 2.988927 3.682734 4.696291 2.731901 13 C 1.463149 2.162641 2.502763 2.895876 3.488455 14 O 2.433550 3.299608 2.983971 2.983403 4.108533 15 O 2.318281 2.430513 3.658184 4.203811 4.420612 16 C 3.671578 3.869722 4.901731 5.277848 5.750165 17 H 4.064968 4.258936 5.203889 5.408326 6.229189 18 H 3.991902 4.422949 5.054868 5.359661 5.873981 19 H 4.310108 4.283944 5.646664 6.150123 6.342019 6 7 8 9 10 6 H 0.000000 7 C 2.239890 0.000000 8 H 3.079880 1.096829 0.000000 9 C 2.950667 1.484246 2.190487 0.000000 10 H 3.246731 2.143953 2.632664 1.102534 0.000000 11 H 3.976896 2.152527 2.497714 1.100751 1.767767 12 H 2.888951 2.164535 3.106088 1.099819 1.768185 13 C 4.532838 3.221967 2.932772 4.334052 5.214980 14 O 5.099615 4.053105 3.616417 5.323649 6.107261 15 O 5.471204 3.786878 3.450339 4.526274 5.448512 16 C 6.814751 5.107554 4.589655 5.858007 6.711531 17 H 7.267033 5.788069 5.379443 6.603631 7.522093 18 H 6.941995 5.231134 4.524437 6.115041 6.851785 19 H 7.396061 5.514747 5.008379 6.018589 6.850023 11 12 13 14 15 11 H 0.000000 12 H 1.769259 0.000000 13 C 4.314698 4.803936 0.000000 14 O 5.386200 5.844757 1.211665 0.000000 15 O 4.163467 5.010573 1.389456 2.260738 0.000000 16 C 5.400818 6.412755 2.415414 2.666151 1.449777 17 H 6.215963 7.043121 2.776565 2.813179 2.079719 18 H 5.725460 6.803517 2.633211 2.512060 2.097603 19 H 5.377790 6.572401 3.262645 3.703866 2.001944 16 17 18 19 16 C 0.000000 17 H 1.094237 0.000000 18 H 1.095210 1.798879 0.000000 19 H 1.094101 1.813967 1.815753 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.239051 -0.382370 -0.524466 2 1 0 -0.437366 0.356582 -1.303011 3 6 0 -1.100287 -1.499049 -0.308254 4 1 0 -0.814524 -2.536860 -0.338459 5 6 0 -2.305585 -0.922765 0.049489 6 1 0 -3.304396 -1.286535 -0.088361 7 6 0 -1.927456 0.388600 0.472946 8 1 0 -1.258743 0.525969 1.331426 9 6 0 -2.687615 1.595072 0.061160 10 1 0 -3.478667 1.833965 0.791055 11 1 0 -2.041647 2.483696 -0.007583 12 1 0 -3.180350 1.478782 -0.915207 13 6 0 1.145539 -0.424289 -0.053344 14 8 0 1.758460 -1.296394 0.522756 15 8 0 1.749475 0.794496 -0.336912 16 6 0 3.133849 0.941805 0.067641 17 1 0 3.761647 0.334489 -0.591441 18 1 0 3.259071 0.630648 1.110227 19 1 0 3.315130 2.012422 -0.066429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0457007 0.9386924 0.7610868 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.3900617271 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.002710 0.002214 0.008195 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426291699971E-01 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 0.9986 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 0.000433147 -0.003502350 0.002636905 2 1 0.000705877 0.000415875 0.000157208 3 6 0.001939668 0.001790484 -0.000244123 4 1 -0.000171895 -0.000029122 0.000103299 5 6 -0.000502814 0.000807849 -0.002673462 6 1 0.000167903 0.000379751 0.001364639 7 6 -0.003421180 -0.000848483 -0.000979766 8 1 0.000637739 0.000354227 -0.000087081 9 6 -0.000119458 0.000258889 0.000030967 10 1 0.000017916 -0.000038776 -0.000003028 11 1 -0.000038671 0.000029943 -0.000007474 12 1 0.000018800 0.000038290 0.000049935 13 6 0.000235511 0.000662089 -0.000341830 14 8 0.000081317 -0.000291491 0.000031483 15 8 -0.000004896 -0.000036983 -0.000045271 16 6 0.000029222 -0.000012164 0.000015999 17 1 0.000001096 -0.000001659 0.000000894 18 1 -0.000002237 0.000012325 -0.000000787 19 1 -0.000007044 0.000011305 -0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502350 RMS 0.000954977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006406776 RMS 0.001322875 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03653 0.00007 0.00079 0.00163 0.01283 Eigenvalues --- 0.01562 0.01787 0.02564 0.02914 0.04495 Eigenvalues --- 0.04553 0.04864 0.05753 0.06036 0.06070 Eigenvalues --- 0.08489 0.08682 0.09323 0.09532 0.10656 Eigenvalues --- 0.11195 0.11395 0.11885 0.12006 0.13013 Eigenvalues --- 0.14009 0.14377 0.14905 0.15699 0.17638 Eigenvalues --- 0.18285 0.21705 0.25598 0.25903 0.25940 Eigenvalues --- 0.26011 0.26362 0.26614 0.27215 0.27751 Eigenvalues --- 0.27886 0.28366 0.31314 0.36028 0.40562 Eigenvalues --- 0.42545 0.49429 0.52136 0.60663 0.90330 Eigenvalues --- 0.92204 Eigenvectors required to have negative eigenvalues: D15 D1 D13 D2 D11 1 0.39492 0.39074 0.35682 0.32171 -0.21426 D8 D7 D12 A5 D16 1 0.21028 0.20315 -0.17736 0.17337 0.16545 RFO step: Lambda0=3.921266890D-04 Lambda=-3.78088389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02888970 RMS(Int)= 0.00029569 Iteration 2 RMS(Cart)= 0.00044690 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 -0.00032 0.00000 -0.00061 -0.00061 2.06214 R2 2.69605 0.00069 0.00000 -0.00448 -0.00448 2.69158 R3 2.76495 -0.00039 0.00000 -0.00237 -0.00237 2.76259 R4 2.03497 0.00000 0.00000 0.00006 0.00006 2.03503 R5 2.61359 -0.00378 0.00000 0.00468 0.00468 2.61827 R6 2.02558 0.00007 0.00000 0.00020 0.00020 2.02579 R7 2.70038 0.00085 0.00000 -0.00573 -0.00573 2.69465 R8 2.07271 -0.00048 0.00000 -0.00142 -0.00142 2.07129 R9 2.80482 -0.00032 0.00000 -0.00194 -0.00194 2.80288 R10 2.08349 0.00002 0.00000 0.00011 0.00011 2.08359 R11 2.08012 0.00000 0.00000 0.00032 0.00032 2.08044 R12 2.07836 -0.00003 0.00000 -0.00006 -0.00006 2.07830 R13 2.28971 -0.00024 0.00000 -0.00023 -0.00023 2.28948 R14 2.62569 0.00002 0.00000 0.00029 0.00029 2.62598 R15 2.73968 -0.00002 0.00000 -0.00008 -0.00008 2.73960 R16 2.06781 0.00000 0.00000 0.00001 0.00001 2.06782 R17 2.06965 0.00000 0.00000 0.00004 0.00004 2.06969 R18 2.06755 -0.00001 0.00000 -0.00005 -0.00005 2.06750 A1 2.12737 -0.00085 0.00000 -0.00293 -0.00294 2.12444 A2 2.00532 0.00065 0.00000 0.00554 0.00553 2.01085 A3 2.09443 0.00013 0.00000 -0.00021 -0.00022 2.09421 A4 2.20171 0.00295 0.00000 -0.00028 -0.00035 2.20136 A5 1.81228 -0.00641 0.00000 -0.00159 -0.00166 1.81062 A6 2.26540 0.00338 0.00000 0.00010 0.00003 2.26544 A7 2.26190 0.00299 0.00000 0.00128 0.00113 2.26303 A8 1.80126 -0.00542 0.00000 0.00415 0.00400 1.80526 A9 2.20946 0.00240 0.00000 -0.00105 -0.00120 2.20826 A10 2.10389 -0.00043 0.00000 0.00022 0.00019 2.10409 A11 2.12729 0.00018 0.00000 0.00231 0.00228 2.12957 A12 2.01262 0.00022 0.00000 0.00107 0.00104 2.01367 A13 1.93898 0.00007 0.00000 0.00171 0.00171 1.94069 A14 1.95301 -0.00006 0.00000 -0.00133 -0.00133 1.95168 A15 1.97121 -0.00004 0.00000 0.00021 0.00021 1.97142 A16 1.86239 0.00001 0.00000 -0.00081 -0.00081 1.86158 A17 1.86416 -0.00002 0.00000 0.00001 0.00001 1.86416 A18 1.86798 0.00005 0.00000 0.00016 0.00016 1.86815 A19 2.28155 0.00014 0.00000 0.00006 0.00006 2.28161 A20 1.89703 -0.00010 0.00000 0.00007 0.00007 1.89709 A21 2.10425 -0.00005 0.00000 -0.00014 -0.00014 2.10412 A22 2.03446 -0.00005 0.00000 -0.00021 -0.00021 2.03425 A23 1.90010 -0.00001 0.00000 -0.00004 -0.00004 1.90006 A24 1.92405 0.00000 0.00000 0.00000 0.00000 1.92405 A25 1.79615 0.00001 0.00000 0.00017 0.00017 1.79632 A26 1.92847 -0.00001 0.00000 -0.00009 -0.00009 1.92838 A27 1.95436 -0.00001 0.00000 -0.00013 -0.00013 1.95423 A28 1.95597 0.00001 0.00000 0.00011 0.00011 1.95607 D1 2.13910 0.00060 0.00000 0.07295 0.07294 2.21204 D2 -1.08868 -0.00024 0.00000 0.05288 0.05288 -1.03580 D3 -0.63095 0.00067 0.00000 0.06412 0.06412 -0.56684 D4 2.42445 -0.00017 0.00000 0.04405 0.04406 2.46851 D5 -2.78263 0.00006 0.00000 0.00064 0.00063 -2.78199 D6 0.38813 0.00014 0.00000 0.00119 0.00118 0.38931 D7 0.01223 -0.00031 0.00000 0.00725 0.00726 0.01948 D8 -3.10020 -0.00022 0.00000 0.00779 0.00780 -3.09240 D9 2.64053 0.00122 0.00000 0.01284 0.01286 2.65339 D10 -0.35081 0.00137 0.00000 -0.01809 -0.01811 -0.36891 D11 -0.59166 0.00028 0.00000 -0.00828 -0.00826 -0.59992 D12 2.70019 0.00043 0.00000 -0.03921 -0.03923 2.66096 D13 -1.08328 -0.00026 0.00000 0.04459 0.04458 -1.03869 D14 2.37009 -0.00018 0.00000 0.03052 0.03051 2.40060 D15 2.20247 -0.00021 0.00000 0.01467 0.01467 2.21715 D16 -0.62735 -0.00013 0.00000 0.00059 0.00060 -0.62674 D17 1.58980 -0.00008 0.00000 0.03382 0.03382 1.62362 D18 -2.61376 -0.00006 0.00000 0.03306 0.03306 -2.58069 D19 -0.50444 -0.00007 0.00000 0.03245 0.03246 -0.47198 D20 -1.25522 0.00011 0.00000 0.02059 0.02059 -1.23463 D21 0.82441 0.00013 0.00000 0.01983 0.01983 0.84424 D22 2.93373 0.00012 0.00000 0.01922 0.01922 2.95295 D23 3.13589 -0.00004 0.00000 -0.00011 -0.00011 3.13578 D24 0.01997 0.00003 0.00000 0.00037 0.00037 0.02034 D25 1.25959 0.00000 0.00000 0.00059 0.00059 1.26018 D26 -0.85845 0.00001 0.00000 0.00072 0.00072 -0.85772 D27 -2.94749 -0.00001 0.00000 0.00050 0.00050 -2.94698 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.097354 0.001800 NO RMS Displacement 0.028908 0.001200 NO Predicted change in Energy= 6.519356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221148 0.406037 -0.539910 2 1 0 0.367006 -0.369866 -1.293238 3 6 0 1.171109 1.449386 -0.345788 4 1 0 0.963350 2.506040 -0.349641 5 6 0 2.337735 0.776076 -0.021249 6 1 0 3.358977 1.063284 -0.175397 7 6 0 1.872369 -0.492808 0.433381 8 1 0 1.193896 -0.562748 1.291383 9 6 0 2.538034 -1.759931 0.044489 10 1 0 3.293056 -2.058786 0.790367 11 1 0 1.821527 -2.592424 -0.030365 12 1 0 3.056202 -1.692765 -0.923254 13 6 0 -1.156162 0.577092 -0.080669 14 8 0 -1.697541 1.514931 0.462654 15 8 0 -1.857377 -0.596730 -0.328558 16 6 0 -3.250841 -0.615904 0.070977 17 1 0 -3.823595 0.018449 -0.612333 18 1 0 -3.354396 -0.260378 1.101710 19 1 0 -3.519419 -1.671804 -0.028701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091239 0.000000 3 C 1.424320 2.203162 0.000000 4 H 2.235415 3.084937 1.076891 0.000000 5 C 2.210402 2.610539 1.385528 2.233730 0.000000 6 H 3.226580 3.500768 2.228200 2.801952 1.072001 7 C 2.117014 2.294002 2.207032 3.229943 1.425946 8 H 2.288759 2.720518 2.594135 3.487631 2.196319 9 C 3.225042 2.904333 3.510059 4.564370 2.544754 10 H 4.157115 3.969335 4.254501 5.250217 3.099645 11 H 3.436803 2.941129 4.105943 5.180032 3.407836 12 H 3.548162 3.019722 3.709469 4.726418 2.724883 13 C 1.461897 2.164970 2.499475 2.878457 3.500063 14 O 2.432313 3.301207 2.981111 2.953381 4.130801 15 O 2.317429 2.435150 3.654944 4.193343 4.424703 16 C 3.670456 3.874330 4.898240 5.261449 5.760060 17 H 4.063916 4.263280 5.202470 5.401107 6.235813 18 H 3.990431 4.426804 5.049627 5.329391 5.893693 19 H 4.309362 4.289335 5.642998 6.136171 6.348104 6 7 8 9 10 6 H 0.000000 7 C 2.236523 0.000000 8 H 3.079448 1.096077 0.000000 9 C 2.948362 1.483221 2.189680 0.000000 10 H 3.268695 2.144312 2.625950 1.102591 0.000000 11 H 3.968500 2.150821 2.502103 1.100923 1.767418 12 H 2.871719 2.163750 3.106403 1.099789 1.768210 13 C 4.542228 3.252835 2.950345 4.373148 5.244243 14 O 5.116587 4.095867 3.655674 5.370258 6.146942 15 O 5.476263 3.808196 3.454799 4.561999 5.469603 16 C 6.824226 5.137486 4.609545 5.900895 6.739585 17 H 7.271309 5.813683 5.397884 6.638100 7.545143 18 H 6.960780 5.274444 4.562276 6.171475 6.893462 19 H 7.403686 5.538495 5.018762 6.058536 6.872441 11 12 13 14 15 11 H 0.000000 12 H 1.769481 0.000000 13 C 4.349137 4.858622 0.000000 14 O 5.431138 5.899841 1.211542 0.000000 15 O 4.195956 5.069341 1.389608 2.260681 0.000000 16 C 5.444797 6.475099 2.415350 2.665822 1.449736 17 H 6.246818 7.096234 2.776680 2.813390 2.079660 18 H 5.788800 6.873716 2.632795 2.511032 2.097585 19 H 5.419709 6.636223 3.262701 3.703505 2.002019 16 17 18 19 16 C 0.000000 17 H 1.094241 0.000000 18 H 1.095232 1.798843 0.000000 19 H 1.094073 1.813864 1.815815 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.230940 -0.380401 -0.506586 2 1 0 -0.449295 0.367680 -1.270457 3 6 0 -1.083069 -1.501095 -0.290694 4 1 0 -0.781941 -2.534974 -0.280111 5 6 0 -2.303390 -0.929442 0.031356 6 1 0 -3.295739 -1.308828 -0.111812 7 6 0 -1.950676 0.382731 0.463923 8 1 0 -1.276715 0.526093 1.316336 9 6 0 -2.728676 1.579353 0.060491 10 1 0 -3.503472 1.821266 0.806732 11 1 0 -2.089650 2.471104 -0.031473 12 1 0 -3.243789 1.451336 -0.902737 13 6 0 1.158492 -0.420965 -0.053842 14 8 0 1.784140 -1.298334 0.499891 15 8 0 1.750957 0.806679 -0.323819 16 6 0 3.139208 0.956080 0.066278 17 1 0 3.762703 0.364775 -0.611200 18 1 0 3.279380 0.627178 1.101511 19 1 0 3.312046 2.030038 -0.050920 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0630556 0.9298014 0.7537486 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1582249948 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000836 -0.000015 -0.003251 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426623715592E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9986 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 -0.000720049 0.002598081 -0.001076789 2 1 -0.000226740 -0.000208161 0.000085711 3 6 -0.002398360 -0.000563255 0.000117596 4 1 0.000086119 0.000051663 -0.000421834 5 6 0.000966276 -0.001651574 0.000764425 6 1 -0.000010776 0.000003385 -0.000038605 7 6 0.002369826 0.000094085 0.000484971 8 1 -0.000010241 -0.000152055 0.000003587 9 6 0.000383401 -0.000200210 0.000126484 10 1 -0.000010773 -0.000064077 -0.000000514 11 1 -0.000022524 0.000022412 -0.000001625 12 1 0.000039453 -0.000015206 0.000008287 13 6 -0.000388644 -0.000022066 -0.000133998 14 8 -0.000054503 0.000063240 0.000140563 15 8 0.000002460 0.000035048 -0.000064202 16 6 -0.000005690 0.000013279 0.000005341 17 1 -0.000001771 0.000000182 -0.000000708 18 1 -0.000002199 -0.000001284 0.000001619 19 1 0.000004735 -0.000003489 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598081 RMS 0.000666808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005474440 RMS 0.001221204 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06374 0.00007 0.00107 0.00139 0.01265 Eigenvalues --- 0.01563 0.02235 0.02535 0.02945 0.04495 Eigenvalues --- 0.04554 0.04871 0.05777 0.06036 0.06070 Eigenvalues --- 0.08530 0.08705 0.09304 0.09527 0.10656 Eigenvalues --- 0.11195 0.11395 0.11883 0.12005 0.13010 Eigenvalues --- 0.14019 0.14378 0.14906 0.15744 0.17601 Eigenvalues --- 0.18303 0.21712 0.25840 0.25907 0.25942 Eigenvalues --- 0.26012 0.26363 0.26612 0.27213 0.27751 Eigenvalues --- 0.27890 0.28370 0.31920 0.36036 0.40564 Eigenvalues --- 0.42553 0.49430 0.52135 0.60722 0.90359 Eigenvalues --- 0.92682 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41741 0.35883 0.33681 0.32546 0.21062 D12 A5 D17 D18 D11 1 -0.20619 0.20244 0.17058 0.17034 -0.16881 RFO step: Lambda0=2.027274464D-04 Lambda=-2.03215463D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03872942 RMS(Int)= 0.00086684 Iteration 2 RMS(Cart)= 0.00111951 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06214 0.00006 0.00000 0.00047 0.00047 2.06262 R2 2.69158 -0.00074 0.00000 0.00212 0.00212 2.69370 R3 2.76259 0.00041 0.00000 0.00059 0.00059 2.76317 R4 2.03503 0.00004 0.00000 -0.00019 -0.00019 2.03483 R5 2.61827 0.00439 0.00000 -0.00194 -0.00194 2.61633 R6 2.02579 0.00000 0.00000 -0.00016 -0.00016 2.02563 R7 2.69465 -0.00042 0.00000 0.00275 0.00275 2.69740 R8 2.07129 0.00002 0.00000 -0.00013 -0.00013 2.07116 R9 2.80288 0.00036 0.00000 0.00092 0.00092 2.80381 R10 2.08359 0.00001 0.00000 -0.00010 -0.00010 2.08349 R11 2.08044 0.00000 0.00000 0.00009 0.00009 2.08053 R12 2.07830 0.00001 0.00000 -0.00008 -0.00008 2.07822 R13 2.28948 0.00014 0.00000 0.00015 0.00015 2.28964 R14 2.62598 -0.00003 0.00000 -0.00007 -0.00007 2.62591 R15 2.73960 0.00001 0.00000 -0.00004 -0.00004 2.73956 R16 2.06782 0.00000 0.00000 0.00003 0.00003 2.06785 R17 2.06969 0.00000 0.00000 -0.00007 -0.00007 2.06962 R18 2.06750 0.00000 0.00000 0.00003 0.00003 2.06752 A1 2.12444 0.00034 0.00000 -0.00178 -0.00179 2.12265 A2 2.01085 -0.00025 0.00000 -0.00115 -0.00116 2.00970 A3 2.09421 -0.00011 0.00000 0.00090 0.00089 2.09510 A4 2.20136 -0.00270 0.00000 0.00083 0.00078 2.20213 A5 1.81062 0.00547 0.00000 0.00001 -0.00005 1.81057 A6 2.26544 -0.00269 0.00000 0.00114 0.00109 2.26652 A7 2.26303 -0.00264 0.00000 0.00156 0.00155 2.26458 A8 1.80526 0.00531 0.00000 -0.00141 -0.00141 1.80384 A9 2.20826 -0.00261 0.00000 0.00064 0.00063 2.20889 A10 2.10409 0.00025 0.00000 -0.00019 -0.00019 2.10390 A11 2.12957 -0.00015 0.00000 -0.00080 -0.00080 2.12876 A12 2.01367 -0.00014 0.00000 -0.00036 -0.00036 2.01331 A13 1.94069 0.00007 0.00000 0.00012 0.00012 1.94081 A14 1.95168 -0.00007 0.00000 -0.00065 -0.00065 1.95104 A15 1.97142 0.00004 0.00000 0.00045 0.00045 1.97187 A16 1.86158 -0.00002 0.00000 -0.00041 -0.00041 1.86117 A17 1.86416 -0.00004 0.00000 0.00031 0.00031 1.86447 A18 1.86815 0.00001 0.00000 0.00016 0.00016 1.86831 A19 2.28161 0.00003 0.00000 -0.00009 -0.00009 2.28152 A20 1.89709 -0.00001 0.00000 0.00021 0.00021 1.89730 A21 2.10412 -0.00002 0.00000 -0.00016 -0.00016 2.10396 A22 2.03425 -0.00001 0.00000 0.00003 0.00003 2.03428 A23 1.90006 0.00000 0.00000 0.00025 0.00025 1.90031 A24 1.92405 0.00000 0.00000 -0.00015 -0.00015 1.92389 A25 1.79632 -0.00001 0.00000 -0.00011 -0.00011 1.79621 A26 1.92838 0.00000 0.00000 -0.00004 -0.00004 1.92834 A27 1.95423 0.00000 0.00000 -0.00004 -0.00004 1.95419 A28 1.95607 0.00000 0.00000 0.00009 0.00009 1.95616 D1 2.21204 -0.00033 0.00000 -0.03506 -0.03506 2.17698 D2 -1.03580 0.00037 0.00000 -0.01684 -0.01684 -1.05264 D3 -0.56684 -0.00020 0.00000 -0.02821 -0.02822 -0.59505 D4 2.46851 0.00050 0.00000 -0.01000 -0.01000 2.45851 D5 -2.78199 -0.00008 0.00000 -0.06202 -0.06202 -2.84401 D6 0.38931 -0.00008 0.00000 -0.06060 -0.06060 0.32871 D7 0.01948 -0.00008 0.00000 -0.06860 -0.06860 -0.04912 D8 -3.09240 -0.00008 0.00000 -0.06718 -0.06718 3.12361 D9 2.65339 -0.00029 0.00000 0.01153 0.01153 2.66492 D10 -0.36891 -0.00078 0.00000 0.00445 0.00444 -0.36447 D11 -0.59992 0.00047 0.00000 0.03065 0.03066 -0.56926 D12 2.66096 -0.00002 0.00000 0.02357 0.02357 2.68453 D13 -1.03869 0.00033 0.00000 -0.01402 -0.01402 -1.05271 D14 2.40060 0.00049 0.00000 -0.00852 -0.00852 2.39208 D15 2.21715 -0.00011 0.00000 -0.02089 -0.02089 2.19626 D16 -0.62674 0.00005 0.00000 -0.01539 -0.01539 -0.64213 D17 1.62362 0.00000 0.00000 0.01392 0.01392 1.63754 D18 -2.58069 -0.00002 0.00000 0.01306 0.01306 -2.56763 D19 -0.47198 -0.00003 0.00000 0.01312 0.01312 -0.45886 D20 -1.23463 0.00009 0.00000 0.01913 0.01913 -1.21551 D21 0.84424 0.00007 0.00000 0.01826 0.01826 0.86250 D22 2.95295 0.00006 0.00000 0.01833 0.01833 2.97128 D23 3.13578 0.00000 0.00000 -0.00228 -0.00228 3.13350 D24 0.02034 0.00000 0.00000 -0.00103 -0.00103 0.01931 D25 1.26018 0.00000 0.00000 -0.00414 -0.00414 1.25603 D26 -0.85772 0.00000 0.00000 -0.00416 -0.00416 -0.86188 D27 -2.94698 0.00000 0.00000 -0.00413 -0.00413 -2.95111 Item Value Threshold Converged? Maximum Force 0.005474 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.148941 0.001800 NO RMS Displacement 0.038831 0.001200 NO Predicted change in Energy=-1.976260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220187 0.391811 -0.532299 2 1 0 0.357301 -0.388272 -1.283312 3 6 0 1.168033 1.443282 -0.365308 4 1 0 0.959311 2.498981 -0.402825 5 6 0 2.339104 0.781338 -0.037782 6 1 0 3.358438 1.072604 -0.196299 7 6 0 1.880546 -0.483617 0.438751 8 1 0 1.217428 -0.543798 1.309319 9 6 0 2.543528 -1.754588 0.056018 10 1 0 3.298727 -2.050923 0.802641 11 1 0 1.824880 -2.585843 -0.012488 12 1 0 3.060268 -1.694482 -0.912907 13 6 0 -1.151438 0.560014 -0.054379 14 8 0 -1.674088 1.476437 0.541470 15 8 0 -1.872696 -0.588637 -0.356535 16 6 0 -3.262714 -0.608065 0.054737 17 1 0 -3.831136 0.072807 -0.586130 18 1 0 -3.351198 -0.309610 1.104761 19 1 0 -3.549405 -1.652287 -0.101576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091490 0.000000 3 C 1.425443 2.203317 0.000000 4 H 2.236790 3.077970 1.076788 0.000000 5 C 2.210449 2.616653 1.384503 2.233244 0.000000 6 H 3.228776 3.510353 2.227968 2.798752 1.071917 7 C 2.113316 2.301057 2.206156 3.233081 1.427400 8 H 2.293776 2.736008 2.599096 3.500938 2.197459 9 C 3.217306 2.905204 3.506547 4.562140 2.545881 10 H 4.150472 3.970843 4.255987 5.256200 3.106266 11 H 3.422231 2.932251 4.097532 5.172717 3.406314 12 H 3.544509 3.024800 3.704859 4.717980 2.723161 13 C 1.462209 2.164674 2.501356 2.887259 3.497591 14 O 2.432626 3.306586 2.983454 2.978604 4.113928 15 O 2.317830 2.423211 3.657158 4.189964 4.440462 16 C 3.670826 3.865643 4.900610 5.261995 5.772293 17 H 4.064219 4.271026 5.188319 5.372923 6.234947 18 H 3.990833 4.411580 5.065291 5.361109 5.905515 19 H 4.309720 4.272773 5.648568 6.136147 6.371902 6 7 8 9 10 6 H 0.000000 7 C 2.238141 0.000000 8 H 3.076291 1.096009 0.000000 9 C 2.953092 1.483710 2.189821 0.000000 10 H 3.279918 2.144785 2.619151 1.102536 0.000000 11 H 3.971123 2.150830 2.507213 1.100969 1.767145 12 H 2.873882 2.164467 3.107800 1.099749 1.768337 13 C 4.541131 3.244267 2.947813 4.361461 5.230243 14 O 5.102323 4.060516 3.609959 5.335117 6.102407 15 O 5.490917 3.838012 3.510833 4.586140 5.497780 16 C 6.835738 5.159077 4.652932 5.918358 6.759712 17 H 7.269218 5.829519 5.427792 6.662437 7.567949 18 H 6.972982 5.276835 4.579195 6.159189 6.880766 19 H 7.426459 5.580511 5.093336 6.095829 6.919063 11 12 13 14 15 11 H 0.000000 12 H 1.769593 0.000000 13 C 4.330894 4.853688 0.000000 14 O 5.389969 5.880822 1.211623 0.000000 15 O 4.216547 5.085920 1.389573 2.260617 0.000000 16 C 5.458913 6.488199 2.415326 2.665668 1.449714 17 H 6.275986 7.121905 2.775051 2.809718 2.079833 18 H 5.763789 6.862634 2.634159 2.513953 2.097429 19 H 5.455493 6.659415 3.262936 3.703949 2.001925 16 17 18 19 16 C 0.000000 17 H 1.094258 0.000000 18 H 1.095196 1.798804 0.000000 19 H 1.094087 1.813867 1.815851 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232013 -0.364941 -0.506809 2 1 0 -0.439192 0.394821 -1.262580 3 6 0 -1.086597 -1.491322 -0.325598 4 1 0 -0.789683 -2.525896 -0.356782 5 6 0 -2.307341 -0.928036 0.005071 6 1 0 -3.299393 -1.305559 -0.144308 7 6 0 -1.954323 0.374843 0.469137 8 1 0 -1.293266 0.497670 1.334673 9 6 0 -2.724659 1.582241 0.081623 10 1 0 -3.497540 1.819657 0.831206 11 1 0 -2.079236 2.470630 0.002082 12 1 0 -3.240482 1.471069 -0.883268 13 6 0 1.151860 -0.412967 -0.037080 14 8 0 1.753742 -1.277256 0.561895 15 8 0 1.771623 0.790049 -0.352609 16 6 0 3.157558 0.930004 0.048971 17 1 0 3.777472 0.294505 -0.590755 18 1 0 3.277455 0.648395 1.100529 19 1 0 3.354042 1.993433 -0.116978 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0795062 0.9247741 0.7553209 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1311706367 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000122 0.000703 0.002078 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426596571015E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9986 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 -0.000350495 0.000489386 -0.000008184 2 1 -0.000111626 0.000028796 -0.000024477 3 6 -0.000343659 -0.000083156 -0.000690896 4 1 -0.000039952 -0.000029946 0.000097830 5 6 0.000200635 -0.000177215 0.000716851 6 1 -0.000003808 -0.000058694 -0.000048407 7 6 0.000482881 -0.000226404 -0.000176097 8 1 0.000093417 0.000021555 0.000092177 9 6 0.000071980 0.000060708 0.000079708 10 1 -0.000010677 -0.000020547 0.000010596 11 1 -0.000013197 0.000017221 -0.000028519 12 1 0.000011563 -0.000004545 -0.000000664 13 6 0.000017295 -0.000039009 -0.000025751 14 8 -0.000000271 0.000019342 0.000000386 15 8 0.000002699 0.000008303 0.000013038 16 6 -0.000005981 -0.000002088 -0.000009711 17 1 -0.000000282 -0.000002659 0.000001619 18 1 0.000001208 -0.000002134 -0.000001675 19 1 -0.000001731 0.000001086 0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716851 RMS 0.000184284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274151 RMS 0.000283022 Search for a saddle point. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06312 0.00007 0.00043 0.00175 0.01347 Eigenvalues --- 0.01563 0.02151 0.02590 0.02950 0.04495 Eigenvalues --- 0.04554 0.04873 0.05816 0.06036 0.06070 Eigenvalues --- 0.08539 0.08721 0.09291 0.09535 0.10656 Eigenvalues --- 0.11195 0.11394 0.11877 0.12003 0.13007 Eigenvalues --- 0.14020 0.14378 0.14906 0.15741 0.17519 Eigenvalues --- 0.18301 0.21711 0.25813 0.25906 0.25942 Eigenvalues --- 0.26012 0.26363 0.26609 0.27210 0.27751 Eigenvalues --- 0.27889 0.28370 0.31843 0.36035 0.40557 Eigenvalues --- 0.42553 0.49430 0.52135 0.60709 0.90350 Eigenvalues --- 0.92583 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40183 0.35289 0.33716 0.31893 0.21275 A5 D12 D17 D18 D19 1 0.19981 -0.19927 0.18913 0.18812 0.17440 RFO step: Lambda0=7.919131716D-06 Lambda=-2.59498974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03328650 RMS(Int)= 0.00063244 Iteration 2 RMS(Cart)= 0.00077443 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06262 -0.00002 0.00000 -0.00021 -0.00021 2.06241 R2 2.69370 -0.00006 0.00000 0.00134 0.00134 2.69503 R3 2.76317 -0.00002 0.00000 -0.00118 -0.00118 2.76199 R4 2.03483 -0.00003 0.00000 0.00011 0.00011 2.03494 R5 2.61633 0.00104 0.00000 -0.00155 -0.00155 2.61478 R6 2.02563 -0.00001 0.00000 0.00010 0.00010 2.02573 R7 2.69740 -0.00008 0.00000 0.00159 0.00159 2.69899 R8 2.07116 0.00002 0.00000 -0.00009 -0.00009 2.07107 R9 2.80381 -0.00003 0.00000 -0.00051 -0.00051 2.80329 R10 2.08349 0.00001 0.00000 -0.00009 -0.00009 2.08340 R11 2.08053 0.00000 0.00000 0.00062 0.00062 2.08115 R12 2.07822 0.00001 0.00000 0.00002 0.00002 2.07825 R13 2.28964 0.00001 0.00000 0.00037 0.00037 2.29001 R14 2.62591 0.00000 0.00000 0.00040 0.00040 2.62631 R15 2.73956 0.00000 0.00000 -0.00014 -0.00014 2.73942 R16 2.06785 0.00000 0.00000 0.00005 0.00005 2.06790 R17 2.06962 0.00000 0.00000 -0.00018 -0.00018 2.06944 R18 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 A1 2.12265 0.00010 0.00000 -0.00201 -0.00201 2.12064 A2 2.00970 -0.00008 0.00000 -0.00029 -0.00030 2.00940 A3 2.09510 -0.00003 0.00000 0.00095 0.00095 2.09605 A4 2.20213 -0.00066 0.00000 -0.00245 -0.00246 2.19968 A5 1.81057 0.00127 0.00000 0.00279 0.00278 1.81335 A6 2.26652 -0.00062 0.00000 -0.00069 -0.00070 2.26583 A7 2.26458 -0.00057 0.00000 0.00120 0.00118 2.26577 A8 1.80384 0.00122 0.00000 0.00118 0.00117 1.80501 A9 2.20889 -0.00065 0.00000 -0.00353 -0.00354 2.20535 A10 2.10390 0.00000 0.00000 -0.00280 -0.00281 2.10109 A11 2.12876 -0.00002 0.00000 0.00039 0.00038 2.12914 A12 2.01331 0.00001 0.00000 0.00077 0.00077 2.01408 A13 1.94081 0.00002 0.00000 0.00109 0.00109 1.94190 A14 1.95104 -0.00003 0.00000 -0.00181 -0.00181 1.94923 A15 1.97187 0.00001 0.00000 0.00114 0.00114 1.97301 A16 1.86117 0.00001 0.00000 -0.00098 -0.00098 1.86019 A17 1.86447 0.00000 0.00000 0.00128 0.00127 1.86575 A18 1.86831 -0.00001 0.00000 -0.00077 -0.00077 1.86755 A19 2.28152 -0.00001 0.00000 0.00007 0.00007 2.28159 A20 1.89730 0.00001 0.00000 0.00053 0.00053 1.89784 A21 2.10396 0.00001 0.00000 -0.00062 -0.00062 2.10333 A22 2.03428 0.00002 0.00000 -0.00027 -0.00027 2.03401 A23 1.90031 0.00000 0.00000 0.00118 0.00118 1.90149 A24 1.92389 0.00000 0.00000 -0.00087 -0.00087 1.92302 A25 1.79621 0.00000 0.00000 -0.00027 -0.00027 1.79594 A26 1.92834 0.00000 0.00000 -0.00016 -0.00016 1.92818 A27 1.95419 0.00000 0.00000 0.00003 0.00003 1.95422 A28 1.95616 0.00000 0.00000 0.00010 0.00010 1.95627 D1 2.17698 0.00000 0.00000 -0.01914 -0.01914 2.15784 D2 -1.05264 -0.00011 0.00000 -0.02312 -0.02312 -1.07576 D3 -0.59505 0.00005 0.00000 -0.01477 -0.01477 -0.60982 D4 2.45851 -0.00005 0.00000 -0.01874 -0.01874 2.43977 D5 -2.84401 0.00002 0.00000 -0.04079 -0.04079 -2.88480 D6 0.32871 0.00001 0.00000 -0.03996 -0.03996 0.28875 D7 -0.04912 0.00000 0.00000 -0.04527 -0.04527 -0.09439 D8 3.12361 -0.00001 0.00000 -0.04445 -0.04445 3.07916 D9 2.66492 0.00006 0.00000 0.00316 0.00315 2.66807 D10 -0.36447 0.00010 0.00000 0.01425 0.01426 -0.35022 D11 -0.56926 -0.00005 0.00000 -0.00114 -0.00115 -0.57041 D12 2.68453 -0.00001 0.00000 0.00995 0.00996 2.69449 D13 -1.05271 -0.00006 0.00000 -0.02279 -0.02278 -1.07549 D14 2.39208 0.00002 0.00000 -0.01639 -0.01638 2.37570 D15 2.19626 -0.00001 0.00000 -0.01257 -0.01258 2.18368 D16 -0.64213 0.00006 0.00000 -0.00617 -0.00618 -0.64831 D17 1.63754 -0.00001 0.00000 0.04864 0.04864 1.68618 D18 -2.56763 -0.00001 0.00000 0.04693 0.04693 -2.52071 D19 -0.45886 -0.00003 0.00000 0.04542 0.04542 -0.41344 D20 -1.21551 0.00006 0.00000 0.05532 0.05532 -1.16019 D21 0.86250 0.00007 0.00000 0.05360 0.05361 0.91611 D22 2.97128 0.00005 0.00000 0.05210 0.05210 3.02338 D23 3.13350 0.00001 0.00000 -0.00148 -0.00148 3.13202 D24 0.01931 0.00000 0.00000 -0.00076 -0.00076 0.01854 D25 1.25603 0.00000 0.00000 -0.01832 -0.01832 1.23771 D26 -0.86188 0.00000 0.00000 -0.01833 -0.01833 -0.88021 D27 -2.95111 0.00000 0.00000 -0.01789 -0.01789 -2.96900 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.098671 0.001800 NO RMS Displacement 0.033376 0.001200 NO Predicted change in Energy=-9.357598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218225 0.379075 -0.533425 2 1 0 0.348298 -0.405540 -1.280801 3 6 0 1.164953 1.435972 -0.389960 4 1 0 0.951722 2.489814 -0.449508 5 6 0 2.337638 0.787238 -0.045672 6 1 0 3.356415 1.078898 -0.207366 7 6 0 1.886119 -0.476516 0.443136 8 1 0 1.234393 -0.529952 1.322642 9 6 0 2.549718 -1.748154 0.064766 10 1 0 3.276046 -2.063747 0.831791 11 1 0 1.824516 -2.570501 -0.038591 12 1 0 3.097859 -1.681335 -0.886313 13 6 0 -1.147542 0.546656 -0.040656 14 8 0 -1.656149 1.449395 0.587747 15 8 0 -1.883820 -0.584404 -0.372472 16 6 0 -3.270312 -0.601796 0.050357 17 1 0 -3.834070 0.118366 -0.550477 18 1 0 -3.343919 -0.353745 1.114450 19 1 0 -3.575013 -1.632572 -0.153791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091381 0.000000 3 C 1.426151 2.202655 0.000000 4 H 2.236130 3.072173 1.076846 0.000000 5 C 2.212783 2.627876 1.383683 2.232176 0.000000 6 H 3.231765 3.522014 2.227857 2.798547 1.071969 7 C 2.113664 2.311252 2.207202 3.235587 1.428243 8 H 2.303022 2.752918 2.608195 3.512749 2.196456 9 C 3.212288 2.908506 3.501857 4.558337 2.546642 10 H 4.145053 3.972958 4.265843 5.270590 3.127086 11 H 3.394853 2.899889 4.075574 5.151447 3.396727 12 H 3.558387 3.056691 3.701364 4.711177 2.716333 13 C 1.461583 2.163834 2.502105 2.889625 3.493477 14 O 2.432260 3.309088 2.985751 2.993219 4.097560 15 O 2.317928 2.416486 3.657491 4.182948 4.450719 16 C 3.670532 3.860679 4.900812 5.256757 5.778212 17 H 4.060709 4.277857 5.172242 5.342075 6.228338 18 H 3.992667 4.401407 5.079002 5.383709 5.909976 19 H 4.310395 4.262409 5.651462 6.129670 6.389570 6 7 8 9 10 6 H 0.000000 7 C 2.237015 0.000000 8 H 3.071205 1.095961 0.000000 9 C 2.952462 1.483438 2.190056 0.000000 10 H 3.310969 2.145286 2.600347 1.102488 0.000000 11 H 3.961478 2.149564 2.522902 1.101297 1.766722 12 H 2.854243 2.165026 3.110895 1.099761 1.769144 13 C 4.538359 3.237906 2.948099 4.352815 5.209943 14 O 5.088740 4.034564 3.579542 5.309156 6.060385 15 O 5.500354 3.858665 3.549596 4.604535 5.501175 16 C 6.841394 5.172886 4.681479 5.931871 6.752981 17 H 7.262467 5.836241 5.442262 6.679459 7.564789 18 H 6.978119 5.274375 4.586430 6.146639 6.843095 19 H 7.443093 5.613978 5.150341 6.129719 6.935005 11 12 13 14 15 11 H 0.000000 12 H 1.769365 0.000000 13 C 4.306948 4.868523 0.000000 14 O 5.354147 5.880044 1.211820 0.000000 15 O 4.219930 5.126833 1.389786 2.260573 0.000000 16 C 5.462690 6.526589 2.415239 2.664900 1.449637 17 H 6.285827 7.169614 2.767812 2.794733 2.080636 18 H 5.740752 6.874741 2.639899 2.525331 2.096671 19 H 5.481596 6.713136 3.264116 3.705461 2.001652 16 17 18 19 16 C 0.000000 17 H 1.094284 0.000000 18 H 1.095098 1.798643 0.000000 19 H 1.094084 1.813906 1.815831 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231742 -0.353581 -0.510530 2 1 0 -0.430412 0.412864 -1.261664 3 6 0 -1.088512 -1.482805 -0.353351 4 1 0 -0.790880 -2.516253 -0.408095 5 6 0 -2.307489 -0.929040 -0.004044 6 1 0 -3.300363 -1.303458 -0.156131 7 6 0 -1.956550 0.370428 0.473556 8 1 0 -1.305038 0.482456 1.347693 9 6 0 -2.723862 1.581477 0.092529 10 1 0 -3.467905 1.842251 0.863163 11 1 0 -2.068557 2.459229 -0.021410 12 1 0 -3.271560 1.464033 -0.853889 13 6 0 1.146611 -0.406511 -0.027241 14 8 0 1.731292 -1.260780 0.602743 15 8 0 1.786263 0.778295 -0.371599 16 6 0 3.169758 0.910937 0.040464 17 1 0 3.785797 0.234864 -0.560268 18 1 0 3.270865 0.676820 1.105456 19 1 0 3.388322 1.961640 -0.172309 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0923787 0.9212573 0.7568441 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1222075237 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000903 0.000434 0.001359 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426579342421E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9986 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 0.000839745 -0.001515217 0.000603334 2 1 0.000101162 0.000062929 -0.000076244 3 6 0.000927817 0.000633108 0.000568130 4 1 0.000065807 0.000025940 0.000024501 5 6 -0.000168178 0.000491184 -0.001170343 6 1 0.000014606 0.000252417 0.000176568 7 6 -0.001542805 -0.000042379 -0.000159180 8 1 -0.000085583 0.000039114 -0.000009793 9 6 0.000031976 -0.000020364 -0.000001066 10 1 -0.000007355 -0.000019452 -0.000012639 11 1 -0.000004808 0.000041652 -0.000004887 12 1 -0.000008231 -0.000006195 0.000012800 13 6 -0.000318116 0.000154889 0.000133804 14 8 0.000095984 -0.000122842 -0.000150021 15 8 0.000080386 0.000039005 0.000055447 16 6 -0.000016255 -0.000010179 0.000008508 17 1 -0.000001602 -0.000000367 -0.000002488 18 1 -0.000000876 0.000000214 0.000002663 19 1 -0.000003676 -0.000003456 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542805 RMS 0.000404608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955662 RMS 0.000646655 Search for a saddle point. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06418 0.00000 0.00028 0.00185 0.01283 Eigenvalues --- 0.01563 0.02091 0.02639 0.02952 0.04495 Eigenvalues --- 0.04554 0.04870 0.05835 0.06036 0.06070 Eigenvalues --- 0.08529 0.08716 0.09297 0.09540 0.10657 Eigenvalues --- 0.11195 0.11394 0.11879 0.12004 0.13011 Eigenvalues --- 0.14020 0.14378 0.14906 0.15737 0.17523 Eigenvalues --- 0.18309 0.21712 0.25831 0.25908 0.25942 Eigenvalues --- 0.26012 0.26363 0.26610 0.27210 0.27751 Eigenvalues --- 0.27891 0.28370 0.31902 0.36034 0.40564 Eigenvalues --- 0.42554 0.49430 0.52135 0.60716 0.90355 Eigenvalues --- 0.92638 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.39563 -0.35931 -0.34478 -0.34394 -0.20714 A5 D12 D14 D11 D16 1 -0.19863 0.19374 -0.18070 0.17432 -0.16532 RFO step: Lambda0=5.315469745D-05 Lambda=-7.40904510D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03514040 RMS(Int)= 0.00084276 Iteration 2 RMS(Cart)= 0.00091479 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06241 0.00002 0.00000 0.00015 0.00015 2.06256 R2 2.69503 0.00046 0.00000 -0.00064 -0.00064 2.69440 R3 2.76199 0.00018 0.00000 0.00138 0.00138 2.76337 R4 2.03494 0.00001 0.00000 0.00000 0.00000 2.03494 R5 2.61478 -0.00214 0.00000 0.00077 0.00077 2.61555 R6 2.02573 0.00006 0.00000 0.00013 0.00013 2.02586 R7 2.69899 0.00046 0.00000 -0.00053 -0.00053 2.69846 R8 2.07107 0.00004 0.00000 0.00020 0.00020 2.07127 R9 2.80329 0.00001 0.00000 0.00040 0.00040 2.80369 R10 2.08340 -0.00001 0.00000 -0.00035 -0.00035 2.08305 R11 2.08115 -0.00003 0.00000 0.00035 0.00035 2.08150 R12 2.07825 -0.00002 0.00000 -0.00032 -0.00032 2.07793 R13 2.29001 -0.00021 0.00000 -0.00059 -0.00059 2.28941 R14 2.62631 -0.00007 0.00000 -0.00026 -0.00026 2.62606 R15 2.73942 0.00002 0.00000 0.00016 0.00016 2.73957 R16 2.06790 0.00000 0.00000 0.00027 0.00027 2.06817 R17 2.06944 0.00000 0.00000 -0.00078 -0.00078 2.06865 R18 2.06752 0.00000 0.00000 0.00009 0.00009 2.06761 A1 2.12064 -0.00013 0.00000 0.00107 0.00107 2.12171 A2 2.00940 0.00010 0.00000 -0.00059 -0.00059 2.00881 A3 2.09605 0.00002 0.00000 -0.00056 -0.00056 2.09549 A4 2.19968 0.00153 0.00000 0.00215 0.00214 2.20182 A5 1.81335 -0.00296 0.00000 -0.00126 -0.00127 1.81209 A6 2.26583 0.00140 0.00000 -0.00023 -0.00024 2.26558 A7 2.26577 0.00129 0.00000 -0.00114 -0.00122 2.26455 A8 1.80501 -0.00284 0.00000 0.00022 0.00015 1.80516 A9 2.20535 0.00155 0.00000 0.00341 0.00334 2.20869 A10 2.10109 -0.00006 0.00000 0.00178 0.00178 2.10287 A11 2.12914 0.00005 0.00000 0.00067 0.00066 2.12981 A12 2.01408 0.00003 0.00000 -0.00096 -0.00096 2.01312 A13 1.94190 0.00004 0.00000 0.00180 0.00180 1.94370 A14 1.94923 -0.00005 0.00000 -0.00276 -0.00276 1.94646 A15 1.97301 0.00001 0.00000 0.00098 0.00098 1.97399 A16 1.86019 0.00001 0.00000 -0.00122 -0.00122 1.85897 A17 1.86575 -0.00001 0.00000 0.00105 0.00104 1.86679 A18 1.86755 0.00001 0.00000 0.00012 0.00012 1.86767 A19 2.28159 -0.00002 0.00000 0.00024 0.00024 2.28183 A20 1.89784 -0.00002 0.00000 -0.00039 -0.00039 1.89744 A21 2.10333 0.00003 0.00000 0.00019 0.00019 2.10352 A22 2.03401 0.00003 0.00000 -0.00133 -0.00133 2.03268 A23 1.90149 0.00000 0.00000 0.00596 0.00596 1.90745 A24 1.92302 0.00000 0.00000 -0.00457 -0.00457 1.91846 A25 1.79594 0.00000 0.00000 -0.00174 -0.00174 1.79420 A26 1.92818 0.00000 0.00000 -0.00047 -0.00047 1.92771 A27 1.95422 0.00000 0.00000 0.00040 0.00040 1.95462 A28 1.95627 0.00000 0.00000 0.00042 0.00042 1.95668 D1 2.15784 0.00013 0.00000 0.01051 0.01051 2.16834 D2 -1.07576 -0.00007 0.00000 0.01747 0.01747 -1.05829 D3 -0.60982 0.00013 0.00000 0.01087 0.01087 -0.59895 D4 2.43977 -0.00007 0.00000 0.01783 0.01783 2.45760 D5 -2.88480 0.00007 0.00000 0.02925 0.02925 -2.85556 D6 0.28875 0.00010 0.00000 0.02782 0.02782 0.31657 D7 -0.09439 0.00002 0.00000 0.02925 0.02925 -0.06514 D8 3.07916 0.00005 0.00000 0.02783 0.02783 3.10699 D9 2.66807 0.00026 0.00000 0.01539 0.01538 2.68344 D10 -0.35022 0.00027 0.00000 -0.00652 -0.00650 -0.35671 D11 -0.57041 0.00005 0.00000 0.02289 0.02288 -0.54754 D12 2.69449 0.00005 0.00000 0.00099 0.00100 2.69549 D13 -1.07549 0.00004 0.00000 0.01744 0.01746 -1.05803 D14 2.37570 -0.00001 0.00000 0.01181 0.01183 2.38753 D15 2.18368 0.00006 0.00000 -0.00303 -0.00305 2.18063 D16 -0.64831 0.00000 0.00000 -0.00866 -0.00868 -0.65700 D17 1.68618 0.00003 0.00000 0.05270 0.05270 1.73888 D18 -2.52071 0.00003 0.00000 0.05052 0.05052 -2.47018 D19 -0.41344 0.00001 0.00000 0.04936 0.04936 -0.36408 D20 -1.16019 0.00000 0.00000 0.04689 0.04690 -1.11329 D21 0.91611 0.00000 0.00000 0.04472 0.04472 0.96083 D22 3.02338 -0.00003 0.00000 0.04356 0.04356 3.06694 D23 3.13202 -0.00002 0.00000 -0.00335 -0.00335 3.12867 D24 0.01854 0.00001 0.00000 -0.00461 -0.00461 0.01394 D25 1.23771 0.00000 0.00000 -0.09230 -0.09231 1.14541 D26 -0.88021 0.00000 0.00000 -0.09268 -0.09267 -0.97288 D27 -2.96900 0.00000 0.00000 -0.09005 -0.09005 -3.05906 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.118405 0.001800 NO RMS Displacement 0.035156 0.001200 NO Predicted change in Energy=-1.206812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216712 0.379883 -0.536886 2 1 0 0.351324 -0.411705 -1.276181 3 6 0 1.163284 1.436548 -0.394043 4 1 0 0.952548 2.490816 -0.454926 5 6 0 2.337238 0.785584 -0.056716 6 1 0 3.355264 1.084091 -0.210925 7 6 0 1.886581 -0.475940 0.437794 8 1 0 1.227729 -0.527216 1.312235 9 6 0 2.553254 -1.749155 0.069430 10 1 0 3.238134 -2.088325 0.863771 11 1 0 1.822310 -2.559368 -0.080703 12 1 0 3.145187 -1.674719 -0.854246 13 6 0 -1.153723 0.554266 -0.057456 14 8 0 -1.672992 1.474623 0.535036 15 8 0 -1.879223 -0.593310 -0.353848 16 6 0 -3.266704 -0.606936 0.066152 17 1 0 -3.820765 0.154433 -0.491619 18 1 0 -3.332565 -0.416402 1.142113 19 1 0 -3.588516 -1.620018 -0.193125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091462 0.000000 3 C 1.425814 2.203063 0.000000 4 H 2.237010 3.075802 1.076846 0.000000 5 C 2.211739 2.620009 1.384092 2.232432 0.000000 6 H 3.233059 3.520772 2.227675 2.794898 1.072037 7 C 2.114450 2.301924 2.207424 3.235893 1.427962 8 H 2.294392 2.735202 2.602289 3.508148 2.197381 9 C 3.218672 2.906533 3.506498 4.562298 2.547053 10 H 4.145224 3.965365 4.279232 5.285016 3.149327 11 H 3.380125 2.864511 4.062000 5.138179 3.384440 12 H 3.591389 3.094981 3.717487 4.724278 2.709599 13 C 1.462311 2.164152 2.502046 2.888700 3.498616 14 O 2.432788 3.307053 2.984812 2.984315 4.111799 15 O 2.318092 2.420541 3.657703 4.188195 4.446142 16 C 3.670375 3.863949 4.900245 5.260198 5.775671 17 H 4.044019 4.282800 5.147241 5.314560 6.205521 18 H 4.006304 4.406722 5.099594 5.418915 5.918499 19 H 4.312485 4.260912 5.653545 6.130967 6.396881 6 7 8 9 10 6 H 0.000000 7 C 2.238652 0.000000 8 H 3.072903 1.096067 0.000000 9 C 2.957888 1.483651 2.189684 0.000000 10 H 3.351554 2.146611 2.584552 1.102304 0.000000 11 H 3.954959 2.147940 2.534452 1.101483 1.765920 12 H 2.840604 2.165763 3.112402 1.099592 1.769545 13 C 4.542602 3.248083 2.952451 4.366179 5.207720 14 O 5.098268 4.060137 3.609097 5.335793 6.076333 15 O 5.498541 3.849903 3.526096 4.600217 5.468547 16 C 6.840088 5.168329 4.664656 5.930985 6.718901 17 H 7.241439 5.816784 5.404242 6.675817 7.529615 18 H 6.986361 5.266792 4.564811 6.129416 6.785785 19 H 7.451752 5.628824 5.162997 6.148735 6.923835 11 12 13 14 15 11 H 0.000000 12 H 1.769457 0.000000 13 C 4.307206 4.907532 0.000000 14 O 5.373021 5.921428 1.211506 0.000000 15 O 4.200159 5.163772 1.389650 2.260308 0.000000 16 C 5.452671 6.565031 2.414200 2.663205 1.449720 17 H 6.275178 7.211226 2.731571 2.722104 2.085110 18 H 5.714920 6.894206 2.669928 2.588184 2.093178 19 H 5.492909 6.766301 3.267129 3.711637 2.000411 16 17 18 19 16 C 0.000000 17 H 1.094428 0.000000 18 H 1.094684 1.798130 0.000000 19 H 1.094130 1.814308 1.815781 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231152 -0.359418 -0.504442 2 1 0 -0.436854 0.403847 -1.257038 3 6 0 -1.085245 -1.488227 -0.333387 4 1 0 -0.787829 -2.522282 -0.376617 5 6 0 -2.306796 -0.930818 0.002499 6 1 0 -3.297532 -1.315901 -0.136850 7 6 0 -1.959145 0.373111 0.469385 8 1 0 -1.300280 0.495849 1.336677 9 6 0 -2.732388 1.579118 0.083557 10 1 0 -3.437144 1.875359 0.877683 11 1 0 -2.072678 2.444295 -0.088246 12 1 0 -3.323010 1.437925 -0.833140 13 6 0 1.152628 -0.409916 -0.034381 14 8 0 1.751264 -1.272304 0.570324 15 8 0 1.777689 0.788122 -0.358622 16 6 0 3.162335 0.925220 0.048376 17 1 0 3.773707 0.201991 -0.500202 18 1 0 3.251966 0.761574 1.127042 19 1 0 3.396614 1.956384 -0.232578 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0868796 0.9219001 0.7544323 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0738792470 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001595 -0.000514 -0.001226 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426577492902E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9986 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 -0.000241804 0.000277362 -0.000379547 2 1 -0.000072873 0.000050178 -0.000057084 3 6 -0.000023762 -0.000267574 -0.000428065 4 1 -0.000108495 -0.000038807 0.000243364 5 6 -0.000061605 0.000095205 0.000854509 6 1 -0.000042498 -0.000273344 -0.000396595 7 6 0.000289330 0.000127870 0.000038140 8 1 0.000009242 -0.000004099 0.000031015 9 6 -0.000064260 0.000120199 0.000087586 10 1 0.000002445 0.000018893 0.000000637 11 1 -0.000004436 -0.000001638 -0.000041813 12 1 -0.000016186 -0.000001639 -0.000028923 13 6 0.000483556 -0.000226249 0.000097897 14 8 -0.000072309 0.000161941 -0.000000529 15 8 -0.000053234 0.000044466 -0.000007546 16 6 0.000001998 -0.000089287 -0.000018433 17 1 0.000006707 0.000012340 -0.000022794 18 1 0.000012887 -0.000002468 0.000008861 19 1 -0.000044704 -0.000003351 0.000019320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854509 RMS 0.000190565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356008 RMS 0.000118606 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06417 -0.00014 0.00042 0.00180 0.01409 Eigenvalues --- 0.01563 0.02103 0.02619 0.02953 0.04495 Eigenvalues --- 0.04555 0.04876 0.05827 0.06036 0.06070 Eigenvalues --- 0.08553 0.08723 0.09293 0.09539 0.10656 Eigenvalues --- 0.11195 0.11394 0.11878 0.12003 0.13009 Eigenvalues --- 0.14020 0.14378 0.14905 0.15741 0.17526 Eigenvalues --- 0.18310 0.21713 0.25833 0.25908 0.25942 Eigenvalues --- 0.26012 0.26363 0.26610 0.27210 0.27751 Eigenvalues --- 0.27891 0.28371 0.31922 0.36035 0.40561 Eigenvalues --- 0.42554 0.49430 0.52135 0.60714 0.90355 Eigenvalues --- 0.92641 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40500 0.36053 0.34585 0.32827 0.21540 D12 A5 D14 D11 D4 1 -0.20231 0.19890 0.18022 -0.16594 0.15624 RFO step: Lambda0=1.380270146D-06 Lambda=-1.46267615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08729803 RMS(Int)= 0.04415377 Iteration 2 RMS(Cart)= 0.07761694 RMS(Int)= 0.00743214 Iteration 3 RMS(Cart)= 0.00924003 RMS(Int)= 0.00008903 Iteration 4 RMS(Cart)= 0.00010867 RMS(Int)= 0.00005386 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06256 -0.00001 0.00000 -0.00071 -0.00071 2.06185 R2 2.69440 -0.00014 0.00000 0.00151 0.00151 2.69591 R3 2.76337 -0.00030 0.00000 -0.00197 -0.00197 2.76139 R4 2.03494 -0.00003 0.00000 -0.00001 -0.00001 2.03494 R5 2.61555 0.00019 0.00000 -0.00114 -0.00114 2.61441 R6 2.02586 -0.00006 0.00000 0.00005 0.00005 2.02591 R7 2.69846 -0.00027 0.00000 0.00035 0.00035 2.69880 R8 2.07127 0.00002 0.00000 0.00041 0.00041 2.07168 R9 2.80369 -0.00016 0.00000 -0.00075 -0.00075 2.80295 R10 2.08305 0.00000 0.00000 -0.00067 -0.00067 2.08238 R11 2.08150 0.00001 0.00000 0.00115 0.00115 2.08265 R12 2.07793 0.00002 0.00000 0.00014 0.00014 2.07807 R13 2.28941 0.00015 0.00000 0.00036 0.00036 2.28977 R14 2.62606 0.00008 0.00000 0.00125 0.00125 2.62731 R15 2.73957 0.00002 0.00000 -0.00009 -0.00009 2.73948 R16 2.06817 0.00002 0.00000 0.00162 0.00162 2.06979 R17 2.06865 0.00001 0.00000 -0.00343 -0.00343 2.06522 R18 2.06761 0.00001 0.00000 0.00024 0.00024 2.06785 A1 2.12171 0.00005 0.00000 -0.00096 -0.00096 2.12075 A2 2.00881 0.00001 0.00000 0.00076 0.00076 2.00957 A3 2.09549 -0.00005 0.00000 -0.00055 -0.00056 2.09493 A4 2.20182 -0.00020 0.00000 -0.00344 -0.00349 2.19833 A5 1.81209 0.00034 0.00000 0.00158 0.00153 1.81362 A6 2.26558 -0.00014 0.00000 0.00040 0.00035 2.26593 A7 2.26455 -0.00008 0.00000 -0.00063 -0.00085 2.26370 A8 1.80516 0.00026 0.00000 0.00144 0.00123 1.80638 A9 2.20869 -0.00018 0.00000 -0.00433 -0.00454 2.20415 A10 2.10287 0.00002 0.00000 -0.00246 -0.00247 2.10040 A11 2.12981 -0.00003 0.00000 0.00057 0.00056 2.13036 A12 2.01312 0.00002 0.00000 -0.00024 -0.00025 2.01287 A13 1.94370 -0.00001 0.00000 0.00319 0.00319 1.94688 A14 1.94646 0.00001 0.00000 -0.00394 -0.00395 1.94252 A15 1.97399 -0.00001 0.00000 0.00142 0.00141 1.97541 A16 1.85897 0.00002 0.00000 -0.00049 -0.00048 1.85848 A17 1.86679 0.00002 0.00000 0.00271 0.00270 1.86949 A18 1.86767 -0.00002 0.00000 -0.00296 -0.00297 1.86470 A19 2.28183 -0.00002 0.00000 0.00141 0.00140 2.28323 A20 1.89744 0.00001 0.00000 0.00133 0.00131 1.89876 A21 2.10352 0.00002 0.00000 -0.00251 -0.00252 2.10101 A22 2.03268 0.00011 0.00000 -0.00535 -0.00535 2.02733 A23 1.90745 -0.00004 0.00000 0.02571 0.02572 1.93318 A24 1.91846 -0.00003 0.00000 -0.02089 -0.02090 1.89756 A25 1.79420 0.00008 0.00000 -0.00569 -0.00576 1.78844 A26 1.92771 0.00001 0.00000 -0.00199 -0.00192 1.92579 A27 1.95462 -0.00001 0.00000 0.00157 0.00153 1.95615 A28 1.95668 -0.00002 0.00000 0.00136 0.00125 1.95793 D1 2.16834 -0.00008 0.00000 -0.01090 -0.01091 2.15743 D2 -1.05829 -0.00010 0.00000 -0.02769 -0.02767 -1.08596 D3 -0.59895 -0.00014 0.00000 -0.00869 -0.00871 -0.60766 D4 2.45760 -0.00016 0.00000 -0.02548 -0.02547 2.43214 D5 -2.85556 0.00003 0.00000 0.03245 0.03246 -2.82310 D6 0.31657 -0.00004 0.00000 0.02353 0.02353 0.34010 D7 -0.06514 0.00009 0.00000 0.03005 0.03005 -0.03508 D8 3.10699 0.00003 0.00000 0.02113 0.02112 3.12811 D9 2.68344 -0.00033 0.00000 -0.02308 -0.02309 2.66035 D10 -0.35671 -0.00022 0.00000 0.01423 0.01426 -0.34245 D11 -0.54754 -0.00036 0.00000 -0.04099 -0.04102 -0.58856 D12 2.69549 -0.00025 0.00000 -0.00368 -0.00367 2.69182 D13 -1.05803 -0.00008 0.00000 -0.02529 -0.02526 -1.08329 D14 2.38753 -0.00008 0.00000 -0.01681 -0.01678 2.37075 D15 2.18063 0.00002 0.00000 0.01014 0.01011 2.19074 D16 -0.65700 0.00002 0.00000 0.01863 0.01859 -0.63841 D17 1.73888 -0.00001 0.00000 0.08841 0.08841 1.82729 D18 -2.47018 0.00002 0.00000 0.08730 0.08729 -2.38289 D19 -0.36408 -0.00001 0.00000 0.08158 0.08158 -0.28250 D20 -1.11329 -0.00001 0.00000 0.09686 0.09686 -1.01643 D21 0.96083 0.00002 0.00000 0.09575 0.09575 1.05657 D22 3.06694 -0.00001 0.00000 0.09003 0.09003 -3.12622 D23 3.12867 0.00002 0.00000 -0.01774 -0.01775 3.11092 D24 0.01394 -0.00003 0.00000 -0.02566 -0.02565 -0.01172 D25 1.14541 -0.00001 0.00000 -0.41454 -0.41463 0.73078 D26 -0.97288 0.00002 0.00000 -0.41530 -0.41515 -1.38802 D27 -3.05906 0.00001 0.00000 -0.40403 -0.40409 2.82004 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.754016 0.001800 NO RMS Displacement 0.161699 0.001200 NO Predicted change in Energy=-6.293994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217744 0.366706 -0.577597 2 1 0 0.353924 -0.441270 -1.298082 3 6 0 1.162362 1.429488 -0.461744 4 1 0 0.946832 2.480199 -0.557369 5 6 0 2.330062 0.796029 -0.075426 6 1 0 3.350401 1.080787 -0.240179 7 6 0 1.874802 -0.452975 0.446420 8 1 0 1.213551 -0.480057 1.320409 9 6 0 2.544761 -1.734812 0.117633 10 1 0 3.152391 -2.101750 0.960508 11 1 0 1.809626 -2.525065 -0.105252 12 1 0 3.210647 -1.663970 -0.754630 13 6 0 -1.151865 0.550581 -0.102561 14 8 0 -1.681263 1.494640 0.442136 15 8 0 -1.869853 -0.615303 -0.343762 16 6 0 -3.248429 -0.621179 0.104612 17 1 0 -3.733135 0.335517 -0.117759 18 1 0 -3.266741 -0.815410 1.179925 19 1 0 -3.680739 -1.445005 -0.471425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091086 0.000000 3 C 1.426615 2.202899 0.000000 4 H 2.235806 3.071673 1.076843 0.000000 5 C 2.213228 2.632663 1.383486 2.232044 0.000000 6 H 3.230682 3.523448 2.226702 2.799305 1.072065 7 C 2.113369 2.314409 2.208167 3.236082 1.428145 8 H 2.304575 2.756258 2.612480 3.515722 2.196213 9 C 3.211656 2.911574 3.501357 4.557995 2.547258 10 H 4.131730 3.961040 4.295656 5.306853 3.185359 11 H 3.334597 2.807866 4.022999 5.099165 3.361757 12 H 3.621112 3.154552 3.721658 4.726299 2.699693 13 C 1.461266 2.163433 2.501427 2.887007 3.490673 14 O 2.432759 3.304254 2.984535 2.979466 4.104467 15 O 2.318854 2.426150 3.659156 4.190642 4.438823 16 C 3.668198 3.869996 4.897047 5.258990 5.758511 17 H 3.977671 4.324420 5.028020 5.166721 6.080807 18 H 4.077734 4.403376 5.229875 5.624360 5.957923 19 H 4.300202 4.239028 5.631912 6.068692 6.427190 6 7 8 9 10 6 H 0.000000 7 C 2.236345 0.000000 8 H 3.072100 1.096286 0.000000 9 C 2.950370 1.483257 2.189337 0.000000 10 H 3.407256 2.148250 2.553139 1.101951 0.000000 11 H 3.923565 2.145261 2.563175 1.102089 1.765802 12 H 2.796047 2.166451 3.113812 1.099666 1.771085 13 C 4.535467 3.235617 2.946566 4.351615 5.166391 14 O 5.094553 4.054482 3.612581 5.328596 6.047061 15 O 5.489855 3.830558 3.506442 4.577663 5.397553 16 C 6.823498 5.137374 4.626806 5.899270 6.625341 17 H 7.123686 5.691131 5.215668 6.614654 7.383319 18 H 7.028430 5.206231 4.495021 5.978906 6.550425 19 H 7.474626 5.717569 5.300553 6.260018 7.012376 11 12 13 14 15 11 H 0.000000 12 H 1.768060 0.000000 13 C 4.269664 4.935680 0.000000 14 O 5.352006 5.944733 1.211695 0.000000 15 O 4.152426 5.203844 1.390313 2.259439 0.000000 16 C 5.408580 6.598891 2.410709 2.654547 1.449670 17 H 6.237409 7.253941 2.590258 2.422236 2.104033 18 H 5.508547 6.813157 2.825491 2.897310 2.076767 19 H 5.607559 6.900677 3.242472 3.670697 1.995998 16 17 18 19 16 C 0.000000 17 H 1.095288 0.000000 18 H 1.092867 1.796146 0.000000 19 H 1.094258 1.816063 1.815143 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.234230 -0.367561 -0.516669 2 1 0 -0.437926 0.381456 -1.283448 3 6 0 -1.091061 -1.492284 -0.326746 4 1 0 -0.793522 -2.526650 -0.360605 5 6 0 -2.303123 -0.930200 0.032422 6 1 0 -3.298594 -1.303959 -0.104193 7 6 0 -1.945353 0.380422 0.472728 8 1 0 -1.283536 0.513042 1.336587 9 6 0 -2.716522 1.582951 0.073636 10 1 0 -3.346668 1.951942 0.898898 11 1 0 -2.047517 2.413449 -0.204404 12 1 0 -3.379484 1.406531 -0.785795 13 6 0 1.148227 -0.413564 -0.045506 14 8 0 1.753711 -1.277820 0.550024 15 8 0 1.770289 0.788216 -0.364462 16 6 0 3.146509 0.930085 0.068475 17 1 0 3.704233 0.002675 -0.100379 18 1 0 3.155284 1.190763 1.129761 19 1 0 3.509047 1.748485 -0.560961 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0719714 0.9288649 0.7580532 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2571078596 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008311 -0.000353 0.000926 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.425997585429E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9986 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 0.001278355 -0.001493611 0.000669835 2 1 0.000221141 -0.000026915 0.000051870 3 6 0.000623558 0.000743129 0.001518184 4 1 0.000148536 0.000090082 -0.000221378 5 6 -0.000024817 0.000168271 -0.002624708 6 1 0.000098890 0.000473151 0.000585837 7 6 -0.001850553 0.000144836 0.000364123 8 1 -0.000119784 0.000044751 -0.000187143 9 6 -0.000078572 -0.000144697 -0.000214327 10 1 0.000021099 -0.000010744 -0.000025370 11 1 0.000011999 -0.000016189 0.000086257 12 1 0.000004230 0.000015338 0.000039824 13 6 0.000194852 -0.000279372 -0.000410879 14 8 0.000283427 0.000463046 0.000212055 15 8 0.000200515 0.001387213 0.000749250 16 6 -0.000328371 -0.001571643 -0.000786776 17 1 -0.000008775 0.000325181 -0.000391427 18 1 0.000275748 -0.000233996 0.000290810 19 1 -0.000951479 -0.000077831 0.000293964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624708 RMS 0.000684657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710753 RMS 0.000909382 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06430 0.00008 0.00042 0.00180 0.01423 Eigenvalues --- 0.01563 0.02103 0.02623 0.02955 0.04495 Eigenvalues --- 0.04555 0.04876 0.05826 0.06036 0.06069 Eigenvalues --- 0.08512 0.08706 0.09297 0.09541 0.10656 Eigenvalues --- 0.11195 0.11392 0.11878 0.12003 0.13009 Eigenvalues --- 0.14020 0.14379 0.14903 0.15741 0.17528 Eigenvalues --- 0.18312 0.21716 0.25836 0.25908 0.25942 Eigenvalues --- 0.26012 0.26362 0.26610 0.27210 0.27751 Eigenvalues --- 0.27891 0.28371 0.31936 0.36034 0.40561 Eigenvalues --- 0.42555 0.49435 0.52135 0.60715 0.90355 Eigenvalues --- 0.92668 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40518 0.36091 0.34647 0.32758 0.21573 D12 A5 D14 D11 D4 1 -0.20191 0.19863 0.18050 -0.16332 0.15702 RFO step: Lambda0=7.465556783D-05 Lambda=-2.13651360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05791525 RMS(Int)= 0.00328678 Iteration 2 RMS(Cart)= 0.00346682 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00002480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06185 0.00001 0.00000 0.00055 0.00055 2.06241 R2 2.69591 0.00030 0.00000 -0.00166 -0.00166 2.69425 R3 2.76139 0.00030 0.00000 0.00181 0.00181 2.76320 R4 2.03494 0.00008 0.00000 -0.00001 -0.00001 2.03493 R5 2.61441 -0.00250 0.00000 0.00142 0.00142 2.61583 R6 2.02591 0.00013 0.00000 -0.00007 -0.00007 2.02583 R7 2.69880 0.00064 0.00000 -0.00060 -0.00060 2.69821 R8 2.07168 -0.00008 0.00000 -0.00023 -0.00023 2.07145 R9 2.80295 0.00014 0.00000 0.00060 0.00060 2.80355 R10 2.08238 0.00000 0.00000 0.00025 0.00025 2.08264 R11 2.08265 -0.00001 0.00000 -0.00063 -0.00063 2.08201 R12 2.07807 -0.00003 0.00000 -0.00013 -0.00013 2.07793 R13 2.28977 0.00033 0.00000 -0.00020 -0.00020 2.28957 R14 2.62731 0.00054 0.00000 -0.00143 -0.00143 2.62588 R15 2.73948 0.00079 0.00000 0.00001 0.00001 2.73949 R16 2.06979 0.00037 0.00000 0.00052 0.00052 2.07031 R17 2.06522 0.00032 0.00000 0.00207 0.00207 2.06729 R18 2.06785 0.00028 0.00000 -0.00015 -0.00015 2.06770 A1 2.12075 -0.00025 0.00000 0.00128 0.00128 2.12203 A2 2.00957 0.00008 0.00000 -0.00057 -0.00057 2.00900 A3 2.09493 0.00018 0.00000 0.00021 0.00021 2.09514 A4 2.19833 0.00195 0.00000 0.00327 0.00325 2.20158 A5 1.81362 -0.00371 0.00000 -0.00205 -0.00207 1.81154 A6 2.26593 0.00176 0.00000 -0.00009 -0.00011 2.26582 A7 2.26370 0.00169 0.00000 0.00041 0.00029 2.26399 A8 1.80638 -0.00358 0.00000 -0.00134 -0.00145 1.80493 A9 2.20415 0.00192 0.00000 0.00440 0.00430 2.20844 A10 2.10040 -0.00011 0.00000 0.00227 0.00226 2.10266 A11 2.13036 0.00010 0.00000 -0.00011 -0.00012 2.13024 A12 2.01287 0.00004 0.00000 -0.00009 -0.00010 2.01276 A13 1.94688 0.00002 0.00000 -0.00120 -0.00120 1.94568 A14 1.94252 0.00001 0.00000 0.00182 0.00182 1.94433 A15 1.97541 -0.00001 0.00000 -0.00089 -0.00089 1.97452 A16 1.85848 -0.00004 0.00000 0.00007 0.00008 1.85856 A17 1.86949 -0.00003 0.00000 -0.00147 -0.00147 1.86801 A18 1.86470 0.00004 0.00000 0.00172 0.00172 1.86642 A19 2.28323 -0.00039 0.00000 -0.00159 -0.00159 2.28164 A20 1.89876 -0.00029 0.00000 -0.00206 -0.00206 1.89670 A21 2.10101 0.00068 0.00000 0.00358 0.00358 2.10459 A22 2.02733 0.00268 0.00000 0.00866 0.00866 2.03598 A23 1.93318 -0.00055 0.00000 -0.01120 -0.01119 1.92198 A24 1.89756 -0.00058 0.00000 0.00419 0.00418 1.90174 A25 1.78844 0.00163 0.00000 0.00874 0.00874 1.79718 A26 1.92579 0.00030 0.00000 0.00334 0.00335 1.92914 A27 1.95615 -0.00039 0.00000 -0.00260 -0.00258 1.95357 A28 1.95793 -0.00037 0.00000 -0.00240 -0.00242 1.95552 D1 2.15743 0.00010 0.00000 0.01416 0.01416 2.17159 D2 -1.08596 0.00016 0.00000 0.02484 0.02485 -1.06111 D3 -0.60766 0.00006 0.00000 0.01139 0.01138 -0.59628 D4 2.43214 0.00012 0.00000 0.02207 0.02207 2.45421 D5 -2.82310 -0.00004 0.00000 -0.00997 -0.00996 -2.83306 D6 0.34010 0.00004 0.00000 -0.00635 -0.00635 0.33375 D7 -0.03508 -0.00007 0.00000 -0.00699 -0.00699 -0.04207 D8 3.12811 0.00001 0.00000 -0.00337 -0.00337 3.12474 D9 2.66035 0.00028 0.00000 0.01182 0.01181 2.67216 D10 -0.34245 -0.00005 0.00000 -0.01528 -0.01525 -0.35771 D11 -0.58856 0.00034 0.00000 0.02335 0.02332 -0.56523 D12 2.69182 0.00001 0.00000 -0.00375 -0.00374 2.68808 D13 -1.08329 0.00023 0.00000 0.02495 0.02497 -1.05832 D14 2.37075 0.00009 0.00000 0.01701 0.01703 2.38778 D15 2.19074 -0.00009 0.00000 -0.00051 -0.00053 2.19021 D16 -0.63841 -0.00023 0.00000 -0.00844 -0.00847 -0.64688 D17 1.82729 0.00003 0.00000 -0.03990 -0.03990 1.78739 D18 -2.38289 0.00000 0.00000 -0.03939 -0.03939 -2.42228 D19 -0.28250 0.00006 0.00000 -0.03646 -0.03647 -0.31897 D20 -1.01643 -0.00008 0.00000 -0.04786 -0.04786 -1.06428 D21 1.05657 -0.00011 0.00000 -0.04735 -0.04735 1.00923 D22 -3.12622 -0.00005 0.00000 -0.04443 -0.04442 3.11254 D23 3.11092 -0.00003 0.00000 0.00687 0.00687 3.11779 D24 -0.01172 0.00006 0.00000 0.01011 0.01011 -0.00160 D25 0.73078 -0.00012 0.00000 0.13922 0.13922 0.87000 D26 -1.38802 0.00024 0.00000 0.13938 0.13940 -1.24862 D27 2.82004 0.00009 0.00000 0.13583 0.13580 2.95584 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.268563 0.001800 NO RMS Displacement 0.058337 0.001200 NO Predicted change in Energy=-7.705100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217226 0.375636 -0.559018 2 1 0 0.353543 -0.428928 -1.283726 3 6 0 1.163234 1.434768 -0.432388 4 1 0 0.951776 2.487809 -0.509663 5 6 0 2.335261 0.789707 -0.076916 6 1 0 3.354022 1.080589 -0.240479 7 6 0 1.881073 -0.460975 0.440965 8 1 0 1.218533 -0.493669 1.313630 9 6 0 2.547625 -1.742289 0.101951 10 1 0 3.190935 -2.092728 0.925318 11 1 0 1.812146 -2.541683 -0.082175 12 1 0 3.180121 -1.676074 -0.795085 13 6 0 -1.154080 0.558416 -0.085514 14 8 0 -1.679626 1.497480 0.471182 15 8 0 -1.872167 -0.603016 -0.342981 16 6 0 -3.256183 -0.620887 0.087989 17 1 0 -3.770925 0.281492 -0.259877 18 1 0 -3.287762 -0.683872 1.179680 19 1 0 -3.649678 -1.524626 -0.387036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091378 0.000000 3 C 1.425738 2.203121 0.000000 4 H 2.236800 3.076428 1.076838 0.000000 5 C 2.211323 2.620815 1.384237 2.232678 0.000000 6 H 3.230776 3.517084 2.227515 2.797055 1.072026 7 C 2.113829 2.304113 2.207234 3.234597 1.427829 8 H 2.294584 2.738368 2.602020 3.504963 2.197215 9 C 3.217646 2.908439 3.506530 4.562295 2.547175 10 H 4.139930 3.962184 4.289309 5.296634 3.169398 11 H 3.358854 2.834604 4.044243 5.120427 3.372216 12 H 3.611646 3.127889 3.725147 4.731270 2.703633 13 C 1.462223 2.164136 2.501651 2.887401 3.497009 14 O 2.432673 3.305227 2.983660 2.977765 4.113475 15 O 2.317325 2.422620 3.657078 4.189944 4.439923 16 C 3.671001 3.866338 4.901812 5.265747 5.768987 17 H 4.000462 4.308619 5.070082 5.218632 6.130030 18 H 4.053464 4.403688 5.186402 5.557618 5.947172 19 H 4.312021 4.246220 5.650150 6.106394 6.424314 6 7 8 9 10 6 H 0.000000 7 C 2.238385 0.000000 8 H 3.074712 1.096162 0.000000 9 C 2.955702 1.483573 2.189453 0.000000 10 H 3.384616 2.147779 2.568686 1.102083 0.000000 11 H 3.939962 2.146572 2.548531 1.101754 1.765690 12 H 2.817272 2.166059 3.113292 1.099595 1.770170 13 C 4.540888 3.244764 2.948522 4.362454 5.189364 14 O 5.100772 4.063870 3.615760 5.338735 6.067801 15 O 5.491638 3.836868 3.508382 4.585899 5.427967 16 C 6.833573 5.151850 4.641278 5.911169 6.665790 17 H 7.169644 5.743476 5.288808 6.644598 7.450443 18 H 7.017369 5.226111 4.512296 6.027727 6.634990 19 H 7.473984 5.692640 5.258766 6.220374 6.988490 11 12 13 14 15 11 H 0.000000 12 H 1.768863 0.000000 13 C 4.290585 4.927650 0.000000 14 O 5.367822 5.940709 1.211590 0.000000 15 O 4.171404 5.184734 1.389555 2.260977 0.000000 16 C 5.422764 6.581736 2.416546 2.668304 1.449674 17 H 6.258800 7.241240 2.637227 2.527173 2.096317 18 H 5.572504 6.835033 2.774274 2.801137 2.080612 19 H 5.564069 6.843654 3.264658 3.708203 2.002711 16 17 18 19 16 C 0.000000 17 H 1.095563 0.000000 18 H 1.093962 1.799361 0.000000 19 H 1.094181 1.814645 1.814511 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232422 -0.367036 -0.507885 2 1 0 -0.438301 0.389120 -1.267455 3 6 0 -1.088268 -1.492263 -0.323166 4 1 0 -0.792280 -2.527164 -0.354004 5 6 0 -2.306670 -0.928391 0.013963 6 1 0 -3.299374 -1.308178 -0.125822 7 6 0 -1.952569 0.377790 0.469152 8 1 0 -1.289451 0.504766 1.332704 9 6 0 -2.723312 1.583656 0.078215 10 1 0 -3.387857 1.918880 0.890983 11 1 0 -2.056509 2.430540 -0.149871 12 1 0 -3.353910 1.424601 -0.808440 13 6 0 1.152143 -0.415802 -0.040232 14 8 0 1.755852 -1.282177 0.553804 15 8 0 1.771684 0.786701 -0.358068 16 6 0 3.152317 0.936752 0.057735 17 1 0 3.736622 0.063790 -0.253367 18 1 0 3.185483 1.052991 1.144998 19 1 0 3.467968 1.846233 -0.462303 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0707794 0.9260052 0.7554700 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1255188170 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003116 0.000134 -0.000494 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426614359708E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9986 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 -0.000127605 0.000233568 -0.000249897 2 1 0.000000259 0.000006541 0.000014428 3 6 -0.000202263 -0.000091194 -0.000100850 4 1 -0.000044474 -0.000017658 0.000048816 5 6 0.000014835 -0.000210884 0.000270247 6 1 -0.000009040 -0.000109496 -0.000070637 7 6 0.000307503 0.000170469 0.000086991 8 1 0.000025996 -0.000022337 -0.000006896 9 6 -0.000043774 0.000045504 -0.000029202 10 1 0.000003439 0.000021614 0.000007702 11 1 -0.000005678 -0.000007423 0.000010399 12 1 -0.000005154 -0.000005247 -0.000010074 13 6 0.000041245 -0.000004200 0.000173949 14 8 -0.000065588 -0.000062477 -0.000070600 15 8 -0.000065053 -0.000164816 -0.000210854 16 6 0.000057245 0.000232770 0.000130432 17 1 0.000031990 -0.000042760 0.000060737 18 1 -0.000058369 0.000026885 -0.000027079 19 1 0.000144485 0.000001140 -0.000027612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307503 RMS 0.000110744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430373 RMS 0.000122171 Search for a saddle point. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06471 -0.00003 0.00043 0.00179 0.01437 Eigenvalues --- 0.01564 0.02103 0.02634 0.02956 0.04495 Eigenvalues --- 0.04555 0.04877 0.05827 0.06037 0.06069 Eigenvalues --- 0.08543 0.08717 0.09293 0.09538 0.10656 Eigenvalues --- 0.11195 0.11393 0.11879 0.12004 0.13009 Eigenvalues --- 0.14022 0.14392 0.14907 0.15741 0.17530 Eigenvalues --- 0.18327 0.21725 0.25843 0.25909 0.25943 Eigenvalues --- 0.26012 0.26364 0.26610 0.27210 0.27751 Eigenvalues --- 0.27891 0.28371 0.31968 0.36035 0.40561 Eigenvalues --- 0.42556 0.49448 0.52136 0.60716 0.90355 Eigenvalues --- 0.92693 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40492 0.36167 0.34733 0.32641 0.21545 D12 A5 D14 D11 D4 1 -0.20176 0.19894 0.18103 -0.16201 0.15785 RFO step: Lambda0=1.459285907D-06 Lambda=-5.62870341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10609736 RMS(Int)= 0.09220867 Iteration 2 RMS(Cart)= 0.09866960 RMS(Int)= 0.03886502 Iteration 3 RMS(Cart)= 0.07326777 RMS(Int)= 0.00594686 Iteration 4 RMS(Cart)= 0.00610969 RMS(Int)= 0.00008930 Iteration 5 RMS(Cart)= 0.00002640 RMS(Int)= 0.00008718 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06241 -0.00001 0.00000 -0.00053 -0.00053 2.06188 R2 2.69425 -0.00012 0.00000 0.00037 0.00037 2.69463 R3 2.76320 -0.00007 0.00000 -0.00233 -0.00233 2.76087 R4 2.03493 -0.00001 0.00000 -0.00060 -0.00060 2.03433 R5 2.61583 0.00037 0.00000 0.00077 0.00077 2.61659 R6 2.02583 -0.00003 0.00000 -0.00060 -0.00060 2.02524 R7 2.69821 -0.00025 0.00000 -0.00281 -0.00281 2.69540 R8 2.07145 -0.00002 0.00000 -0.00104 -0.00104 2.07040 R9 2.80355 -0.00007 0.00000 -0.00040 -0.00040 2.80314 R10 2.08264 0.00000 0.00000 0.00224 0.00224 2.08488 R11 2.08201 0.00001 0.00000 -0.00335 -0.00335 2.07866 R12 2.07793 0.00000 0.00000 0.00094 0.00094 2.07888 R13 2.28957 -0.00005 0.00000 0.00016 0.00016 2.28973 R14 2.62588 -0.00009 0.00000 0.00192 0.00192 2.62780 R15 2.73949 -0.00013 0.00000 0.00025 0.00025 2.73974 R16 2.07031 -0.00007 0.00000 -0.00645 -0.00645 2.06387 R17 2.06729 -0.00003 0.00000 0.00173 0.00173 2.06902 R18 2.06770 -0.00004 0.00000 -0.00014 -0.00014 2.06756 A1 2.12203 0.00000 0.00000 -0.00080 -0.00081 2.12122 A2 2.00900 0.00002 0.00000 0.00305 0.00305 2.01205 A3 2.09514 -0.00001 0.00000 -0.00001 -0.00001 2.09513 A4 2.20158 -0.00021 0.00000 -0.00306 -0.00310 2.19849 A5 1.81154 0.00038 0.00000 -0.00127 -0.00131 1.81023 A6 2.26582 -0.00016 0.00000 0.00287 0.00283 2.26864 A7 2.26399 -0.00015 0.00000 0.00322 0.00302 2.26701 A8 1.80493 0.00040 0.00000 -0.00091 -0.00111 1.80382 A9 2.20844 -0.00025 0.00000 -0.00598 -0.00616 2.20228 A10 2.10266 0.00002 0.00000 -0.00014 -0.00015 2.10251 A11 2.13024 -0.00001 0.00000 -0.00415 -0.00417 2.12607 A12 2.01276 -0.00001 0.00000 0.00152 0.00150 2.01427 A13 1.94568 -0.00003 0.00000 -0.01259 -0.01266 1.93302 A14 1.94433 0.00000 0.00000 0.01613 0.01613 1.96047 A15 1.97452 0.00001 0.00000 -0.00570 -0.00579 1.96873 A16 1.85856 0.00001 0.00000 0.00736 0.00739 1.86595 A17 1.86801 0.00001 0.00000 -0.00815 -0.00831 1.85971 A18 1.86642 0.00000 0.00000 0.00346 0.00344 1.86986 A19 2.28164 0.00007 0.00000 0.00229 0.00229 2.28392 A20 1.89670 0.00005 0.00000 0.00511 0.00511 1.90181 A21 2.10459 -0.00012 0.00000 -0.00747 -0.00747 2.09711 A22 2.03598 -0.00043 0.00000 -0.01921 -0.01921 2.01677 A23 1.92198 0.00004 0.00000 -0.02823 -0.02826 1.89372 A24 1.90174 0.00012 0.00000 0.04131 0.04138 1.94313 A25 1.79718 -0.00024 0.00000 -0.01724 -0.01737 1.77982 A26 1.92914 -0.00004 0.00000 -0.00784 -0.00768 1.92145 A27 1.95357 0.00008 0.00000 0.00723 0.00695 1.96051 A28 1.95552 0.00004 0.00000 0.00485 0.00484 1.96036 D1 2.17159 -0.00004 0.00000 0.00191 0.00188 2.17347 D2 -1.06111 0.00002 0.00000 -0.01346 -0.01345 -1.07456 D3 -0.59628 -0.00007 0.00000 -0.00581 -0.00583 -0.60210 D4 2.45421 -0.00001 0.00000 -0.02118 -0.02115 2.43306 D5 -2.83306 0.00000 0.00000 -0.01596 -0.01597 -2.84903 D6 0.33375 -0.00004 0.00000 -0.01236 -0.01236 0.32139 D7 -0.04207 0.00003 0.00000 -0.00947 -0.00947 -0.05154 D8 3.12474 -0.00001 0.00000 -0.00587 -0.00586 3.11888 D9 2.67216 -0.00015 0.00000 -0.03473 -0.03477 2.63739 D10 -0.35771 -0.00017 0.00000 0.00087 0.00094 -0.35677 D11 -0.56523 -0.00008 0.00000 -0.05135 -0.05142 -0.61665 D12 2.68808 -0.00010 0.00000 -0.01574 -0.01571 2.67237 D13 -1.05832 -0.00002 0.00000 -0.02305 -0.02298 -1.08129 D14 2.38778 -0.00002 0.00000 -0.01236 -0.01229 2.37549 D15 2.19021 -0.00004 0.00000 0.01025 0.01019 2.20040 D16 -0.64688 -0.00004 0.00000 0.02094 0.02087 -0.62601 D17 1.78739 -0.00001 0.00000 -0.37906 -0.37899 1.40841 D18 -2.42228 -0.00001 0.00000 -0.36740 -0.36742 -2.78971 D19 -0.31897 0.00000 0.00000 -0.35522 -0.35528 -0.67425 D20 -1.06428 -0.00001 0.00000 -0.36867 -0.36860 -1.43288 D21 1.00923 -0.00002 0.00000 -0.35702 -0.35704 0.65219 D22 3.11254 -0.00001 0.00000 -0.34484 -0.34489 2.76765 D23 3.11779 -0.00003 0.00000 0.00778 0.00778 3.12558 D24 -0.00160 -0.00007 0.00000 0.01081 0.01080 0.00920 D25 0.87000 0.00002 0.00000 0.58916 0.58879 1.45879 D26 -1.24862 -0.00002 0.00000 0.59013 0.59025 -0.65837 D27 2.95584 0.00000 0.00000 0.57475 0.57500 -2.75234 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 1.026414 0.001800 NO RMS Displacement 0.255066 0.001200 NO Predicted change in Energy=-7.877333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227242 0.400168 -0.532249 2 1 0 0.370319 -0.355436 -1.306256 3 6 0 1.173511 1.447147 -0.328030 4 1 0 0.960783 2.502396 -0.337946 5 6 0 2.336021 0.777041 0.013674 6 1 0 3.359752 1.055833 -0.137353 7 6 0 1.865798 -0.497127 0.449376 8 1 0 1.202576 -0.577254 1.317753 9 6 0 2.528097 -1.758346 0.035805 10 1 0 3.423145 -1.950104 0.651695 11 1 0 1.869544 -2.632286 0.147580 12 1 0 2.866140 -1.738996 -1.010885 13 6 0 -1.144720 0.550532 -0.053081 14 8 0 -1.672207 1.443638 0.573237 15 8 0 -1.870772 -0.584209 -0.397896 16 6 0 -3.255897 -0.594389 0.030206 17 1 0 -3.849772 -0.046363 -0.704489 18 1 0 -3.370187 -0.140717 1.020094 19 1 0 -3.484297 -1.664378 0.034622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091098 0.000000 3 C 1.425936 2.202577 0.000000 4 H 2.234994 3.074650 1.076523 0.000000 5 C 2.210659 2.624634 1.384641 2.234226 0.000000 6 H 3.224663 3.506383 2.229155 2.808528 1.071709 7 C 2.110354 2.310579 2.205407 3.230490 1.426342 8 H 2.308492 2.761752 2.609146 3.504860 2.195321 9 C 3.205589 2.902635 3.498923 4.555226 2.542749 10 H 4.139964 3.961854 4.190708 5.183375 3.004369 11 H 3.514982 3.089557 4.165625 5.237035 3.443696 12 H 3.430582 2.868902 3.671891 4.698152 2.767885 13 C 1.460990 2.164849 2.500741 2.885145 3.488741 14 O 2.432866 3.307729 2.985029 2.980580 4.101627 15 O 2.321361 2.428981 3.660457 4.189084 4.440664 16 C 3.665755 3.872037 4.890383 5.244616 5.757659 17 H 4.105009 4.273970 5.254109 5.456369 6.281543 18 H 3.955228 4.410147 4.998393 5.252392 5.866512 19 H 4.284766 4.285948 5.613223 6.104060 6.311661 6 7 8 9 10 6 H 0.000000 7 C 2.233346 0.000000 8 H 3.072087 1.095610 0.000000 9 C 2.939599 1.483359 2.189835 0.000000 10 H 3.108420 2.139487 2.694305 1.103269 0.000000 11 H 3.987998 2.156385 2.457093 1.099980 1.770079 12 H 2.969475 2.162241 3.088631 1.100094 1.766068 13 C 4.533508 3.226960 2.942938 4.339171 5.255024 14 O 5.096659 4.037250 3.592031 5.308869 6.122602 15 O 5.487805 3.832416 3.519796 4.573483 5.567124 16 C 6.820419 5.139739 4.640694 5.899950 6.843523 17 H 7.315306 5.848275 5.467862 6.645008 7.639292 18 H 6.932784 5.279042 4.603186 6.194781 7.039813 19 H 7.366826 5.491631 4.979462 6.013128 6.940834 11 12 13 14 15 11 H 0.000000 12 H 1.770088 0.000000 13 C 4.388210 4.716600 0.000000 14 O 5.416488 5.764997 1.211674 0.000000 15 O 4.299085 4.914023 1.390571 2.257142 0.000000 16 C 5.516969 6.314533 2.403092 2.637520 1.449808 17 H 6.334319 6.932701 2.845685 2.931633 2.073576 18 H 5.867196 6.750640 2.565587 2.364953 2.110835 19 H 5.441803 6.436357 3.222909 3.637794 1.989296 16 17 18 19 16 C 0.000000 17 H 1.092152 0.000000 18 H 1.094878 1.792509 0.000000 19 H 1.094104 1.815993 1.818164 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.235460 -0.364966 -0.519828 2 1 0 -0.442704 0.388024 -1.281767 3 6 0 -1.089540 -1.491381 -0.332670 4 1 0 -0.788286 -2.524551 -0.359296 5 6 0 -2.304259 -0.927575 0.019199 6 1 0 -3.300870 -1.289568 -0.136649 7 6 0 -1.943132 0.374730 0.475310 8 1 0 -1.288240 0.496886 1.345112 9 6 0 -2.710178 1.581789 0.081603 10 1 0 -3.617654 1.687301 0.700115 11 1 0 -2.127837 2.506438 0.207533 12 1 0 -3.046370 1.550536 -0.965395 13 6 0 1.144762 -0.406280 -0.042573 14 8 0 1.746533 -1.261382 0.569658 15 8 0 1.771856 0.791170 -0.368999 16 6 0 3.151558 0.911729 0.059755 17 1 0 3.788977 0.427672 -0.683335 18 1 0 3.304775 0.453683 1.042342 19 1 0 3.288598 1.997003 0.081290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0911275 0.9285461 0.7601232 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.3926968575 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011440 0.000980 -0.000325 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424161888176E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9986 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 0.001158833 -0.001823534 0.001711015 2 1 -0.000091009 -0.000034293 -0.000140222 3 6 0.001153693 0.000683439 0.001298299 4 1 0.000387250 0.000205202 -0.000491085 5 6 0.000372377 0.001781124 -0.002718887 6 1 0.000130711 0.000933279 0.000776187 7 6 -0.002622464 -0.001539807 -0.000355753 8 1 -0.000254294 0.000239110 0.000011699 9 6 0.000468357 -0.000363437 0.000479178 10 1 0.000033202 -0.000270859 -0.000155416 11 1 0.000024617 0.000014870 -0.000155385 12 1 -0.000029208 0.000133797 0.000022097 13 6 0.000422227 -0.000476062 -0.001686502 14 8 0.000643865 0.001236473 0.000740788 15 8 0.000361018 0.002991056 0.001450326 16 6 -0.000560549 -0.003617812 -0.001046345 17 1 -0.000139394 0.000177244 -0.000981317 18 1 0.000607691 -0.000099400 0.000743902 19 1 -0.002066919 -0.000170389 0.000497422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617812 RMS 0.001122893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260081 RMS 0.001242064 Search for a saddle point. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06488 0.00019 0.00033 0.00159 0.01433 Eigenvalues --- 0.01564 0.02107 0.02635 0.02957 0.04495 Eigenvalues --- 0.04555 0.04877 0.05826 0.06039 0.06070 Eigenvalues --- 0.08501 0.08702 0.09295 0.09541 0.10657 Eigenvalues --- 0.11195 0.11394 0.11879 0.12004 0.13010 Eigenvalues --- 0.14023 0.14416 0.14911 0.15742 0.17528 Eigenvalues --- 0.18348 0.21753 0.25843 0.25909 0.25943 Eigenvalues --- 0.26012 0.26366 0.26610 0.27210 0.27751 Eigenvalues --- 0.27891 0.28371 0.31967 0.36035 0.40564 Eigenvalues --- 0.42556 0.49471 0.52136 0.60720 0.90363 Eigenvalues --- 0.92695 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.40556 0.36169 0.34761 0.32602 0.21635 D12 A5 D14 D11 D4 1 -0.20198 0.19889 0.18105 -0.16048 0.15840 RFO step: Lambda0=9.105581512D-05 Lambda=-5.54266362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06906554 RMS(Int)= 0.00440054 Iteration 2 RMS(Cart)= 0.00472483 RMS(Int)= 0.00004547 Iteration 3 RMS(Cart)= 0.00001970 RMS(Int)= 0.00004349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06188 0.00011 0.00000 0.00072 0.00072 2.06260 R2 2.69463 0.00093 0.00000 -0.00205 -0.00205 2.69257 R3 2.76087 0.00060 0.00000 0.00302 0.00302 2.76389 R4 2.03433 0.00013 0.00000 0.00059 0.00059 2.03492 R5 2.61659 -0.00254 0.00000 0.00113 0.00113 2.61773 R6 2.02524 0.00026 0.00000 0.00011 0.00011 2.02535 R7 2.69540 0.00233 0.00000 0.00282 0.00282 2.69822 R8 2.07040 0.00015 0.00000 0.00051 0.00051 2.07091 R9 2.80314 0.00058 0.00000 0.00029 0.00029 2.80344 R10 2.08488 -0.00001 0.00000 -0.00099 -0.00099 2.08389 R11 2.07866 -0.00004 0.00000 0.00046 0.00046 2.07913 R12 2.07888 -0.00003 0.00000 0.00012 0.00012 2.07900 R13 2.28973 0.00101 0.00000 -0.00007 -0.00007 2.28966 R14 2.62780 0.00136 0.00000 -0.00281 -0.00281 2.62499 R15 2.73974 0.00186 0.00000 -0.00017 -0.00017 2.73957 R16 2.06387 0.00082 0.00000 0.00430 0.00430 2.06817 R17 2.06902 0.00057 0.00000 0.00124 0.00124 2.07026 R18 2.06756 0.00060 0.00000 -0.00002 -0.00002 2.06754 A1 2.12122 0.00000 0.00000 0.00347 0.00347 2.12469 A2 2.01205 -0.00021 0.00000 -0.00309 -0.00309 2.00896 A3 2.09513 0.00014 0.00000 -0.00088 -0.00088 2.09425 A4 2.19849 0.00160 0.00000 0.00337 0.00335 2.20184 A5 1.81023 -0.00283 0.00000 0.00081 0.00080 1.81103 A6 2.26864 0.00119 0.00000 -0.00316 -0.00317 2.26547 A7 2.26701 0.00118 0.00000 -0.00179 -0.00197 2.26504 A8 1.80382 -0.00313 0.00000 -0.00135 -0.00152 1.80231 A9 2.20228 0.00196 0.00000 0.00769 0.00753 2.20981 A10 2.10251 -0.00022 0.00000 0.00049 0.00047 2.10298 A11 2.12607 0.00002 0.00000 0.00056 0.00054 2.12661 A12 2.01427 0.00021 0.00000 0.00175 0.00173 2.01600 A13 1.93302 0.00052 0.00000 0.00594 0.00594 1.93897 A14 1.96047 0.00005 0.00000 -0.00298 -0.00298 1.95749 A15 1.96873 -0.00033 0.00000 -0.00130 -0.00131 1.96742 A16 1.86595 -0.00015 0.00000 -0.00147 -0.00147 1.86448 A17 1.85971 -0.00010 0.00000 0.00107 0.00107 1.86077 A18 1.86986 0.00000 0.00000 -0.00128 -0.00129 1.86858 A19 2.28392 -0.00101 0.00000 -0.00367 -0.00367 2.28025 A20 1.90181 -0.00069 0.00000 -0.00538 -0.00538 1.89643 A21 2.09711 0.00170 0.00000 0.00901 0.00901 2.10612 A22 2.01677 0.00626 0.00000 0.02260 0.02260 2.03938 A23 1.89372 -0.00094 0.00000 0.00363 0.00361 1.89734 A24 1.94313 -0.00130 0.00000 -0.01871 -0.01869 1.92444 A25 1.77982 0.00344 0.00000 0.02003 0.02004 1.79985 A26 1.92145 0.00057 0.00000 0.00807 0.00807 1.92953 A27 1.96051 -0.00087 0.00000 -0.00698 -0.00703 1.95349 A28 1.96036 -0.00082 0.00000 -0.00590 -0.00584 1.95452 D1 2.17347 0.00019 0.00000 0.01581 0.01580 2.18927 D2 -1.07456 -0.00013 0.00000 0.02487 0.02488 -1.04968 D3 -0.60210 0.00046 0.00000 0.01809 0.01807 -0.58403 D4 2.43306 0.00014 0.00000 0.02714 0.02715 2.46021 D5 -2.84903 0.00000 0.00000 0.00019 0.00019 -2.84884 D6 0.32139 0.00022 0.00000 0.00158 0.00158 0.32297 D7 -0.05154 -0.00021 0.00000 -0.00065 -0.00064 -0.05219 D8 3.11888 0.00000 0.00000 0.00074 0.00074 3.11962 D9 2.63739 0.00107 0.00000 0.02169 0.02165 2.65905 D10 -0.35677 0.00094 0.00000 -0.01212 -0.01205 -0.36882 D11 -0.61665 0.00075 0.00000 0.03184 0.03177 -0.58488 D12 2.67237 0.00062 0.00000 -0.00197 -0.00193 2.67044 D13 -1.08129 0.00028 0.00000 0.03308 0.03314 -1.04815 D14 2.37549 0.00021 0.00000 0.02215 0.02221 2.39770 D15 2.20040 0.00022 0.00000 0.00198 0.00191 2.20231 D16 -0.62601 0.00015 0.00000 -0.00895 -0.00902 -0.63502 D17 1.40841 0.00000 0.00000 0.07631 0.07631 1.48472 D18 -2.78971 0.00019 0.00000 0.07652 0.07652 -2.71319 D19 -0.67425 -0.00001 0.00000 0.07168 0.07169 -0.60256 D20 -1.43288 0.00000 0.00000 0.06609 0.06609 -1.36679 D21 0.65219 0.00019 0.00000 0.06631 0.06630 0.71849 D22 2.76765 -0.00001 0.00000 0.06147 0.06147 2.82912 D23 3.12558 0.00003 0.00000 0.00303 0.00303 3.12860 D24 0.00920 0.00027 0.00000 0.00446 0.00446 0.01366 D25 1.45879 -0.00050 0.00000 -0.17554 -0.17558 1.28320 D26 -0.65837 0.00022 0.00000 -0.17620 -0.17625 -0.83462 D27 -2.75234 -0.00018 0.00000 -0.17196 -0.17187 -2.92421 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.299154 0.001800 NO RMS Displacement 0.069570 0.001200 NO Predicted change in Energy=-2.665607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221842 0.396315 -0.528253 2 1 0 0.358456 -0.379031 -1.284234 3 6 0 1.170903 1.443866 -0.349052 4 1 0 0.962500 2.500162 -0.368586 5 6 0 2.341021 0.776723 -0.025575 6 1 0 3.361037 1.065450 -0.183335 7 6 0 1.877225 -0.489767 0.443048 8 1 0 1.210168 -0.551481 1.310329 9 6 0 2.541757 -1.758579 0.056619 10 1 0 3.395495 -1.977354 0.719431 11 1 0 1.860275 -2.619995 0.120189 12 1 0 2.937967 -1.735481 -0.969458 13 6 0 -1.151049 0.564357 -0.052761 14 8 0 -1.670828 1.476682 0.551852 15 8 0 -1.874744 -0.577576 -0.371834 16 6 0 -3.265423 -0.606792 0.036626 17 1 0 -3.836471 0.063076 -0.613722 18 1 0 -3.359833 -0.299022 1.083794 19 1 0 -3.545219 -1.654400 -0.109217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091481 0.000000 3 C 1.424849 2.203994 0.000000 4 H 2.236122 3.081077 1.076835 0.000000 5 C 2.210954 2.617357 1.385241 2.233432 0.000000 6 H 3.228197 3.509131 2.228755 2.801017 1.071767 7 C 2.113967 2.302699 2.205731 3.230347 1.427834 8 H 2.292486 2.736221 2.595476 3.491793 2.197178 9 C 3.219883 2.909956 3.507059 4.561987 2.544564 10 H 4.154888 3.974030 4.218437 5.210700 3.041692 11 H 3.493288 3.041345 4.148540 5.221198 3.433665 12 H 3.480883 2.931368 3.689941 4.712131 2.749259 13 C 1.462587 2.164512 2.500558 2.883431 3.498627 14 O 2.432287 3.306490 2.981299 2.971386 4.113186 15 O 2.317025 2.420552 3.655505 4.185981 4.441475 16 C 3.672374 3.863812 4.902544 5.262384 5.774963 17 H 4.072868 4.271119 5.201003 5.387913 6.246328 18 H 3.988807 4.409039 5.061450 5.350458 5.906578 19 H 4.309497 4.271522 5.647883 6.135730 6.369080 6 7 8 9 10 6 H 0.000000 7 C 2.238919 0.000000 8 H 3.077619 1.095879 0.000000 9 C 2.950244 1.483514 2.191348 0.000000 10 H 3.174088 2.143466 2.675431 1.102747 0.000000 11 H 3.990855 2.154622 2.473423 1.100226 1.768892 12 H 2.939760 2.161515 3.095896 1.100159 1.766403 13 C 4.541703 3.244603 2.945922 4.364037 5.265704 14 O 5.101890 4.058009 3.604008 5.334608 6.134010 15 O 5.490763 3.840445 3.513835 4.591713 5.561084 16 C 6.837745 5.160010 4.653633 5.920334 6.834654 17 H 7.279706 5.836841 5.435827 6.667052 7.631643 18 H 6.974059 5.279556 4.582572 6.165562 6.970223 19 H 7.422900 5.573532 5.083822 6.090125 6.997461 11 12 13 14 15 11 H 0.000000 12 H 1.769496 0.000000 13 C 4.386124 4.780130 0.000000 14 O 5.425660 5.820083 1.211636 0.000000 15 O 4.285316 4.985989 1.389084 2.261582 0.000000 16 C 5.507518 6.384997 2.418710 2.673771 1.449717 17 H 6.339590 7.018145 2.788808 2.836698 2.077815 18 H 5.793529 6.778019 2.629811 2.507753 2.098079 19 H 5.495849 6.540511 3.264677 3.708642 2.004745 16 17 18 19 16 C 0.000000 17 H 1.094427 0.000000 18 H 1.095534 1.799960 0.000000 19 H 1.094093 1.813581 1.815129 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231045 -0.364706 -0.507664 2 1 0 -0.435808 0.396486 -1.262641 3 6 0 -1.086187 -1.489957 -0.326728 4 1 0 -0.787942 -2.524454 -0.347686 5 6 0 -2.308345 -0.925900 0.000473 6 1 0 -3.300249 -1.301025 -0.154744 7 6 0 -1.953666 0.375457 0.468858 8 1 0 -1.291959 0.493703 1.334370 9 6 0 -2.725726 1.582767 0.085267 10 1 0 -3.593244 1.727073 0.750578 11 1 0 -2.120523 2.499463 0.147681 12 1 0 -3.121343 1.526334 -0.939745 13 6 0 1.152520 -0.414558 -0.036046 14 8 0 1.750369 -1.279246 0.566409 15 8 0 1.774637 0.785463 -0.356163 16 6 0 3.158807 0.933706 0.048533 17 1 0 3.783434 0.315701 -0.603909 18 1 0 3.282198 0.634575 1.095190 19 1 0 3.347243 2.001548 -0.097222 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0773768 0.9240449 0.7550141 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0921302541 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002527 -0.000023 -0.000370 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426208385608E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9986 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 -0.000592561 0.000796523 -0.000099646 2 1 0.000020521 0.000001360 0.000048779 3 6 -0.000412863 -0.000154733 -0.000318484 4 1 0.000039293 -0.000007226 -0.000220950 5 6 -0.000302334 -0.000868242 0.000904182 6 1 -0.000045598 -0.000050513 -0.000017048 7 6 0.001190651 0.000404945 -0.000347415 8 1 0.000126555 -0.000088332 0.000056265 9 6 0.000029558 -0.000079347 -0.000060323 10 1 -0.000038954 0.000000838 0.000055073 11 1 -0.000004693 -0.000005731 -0.000014715 12 1 0.000068782 0.000002321 0.000030577 13 6 -0.000306811 0.000210235 -0.000036976 14 8 -0.000128283 -0.000244365 0.000015555 15 8 -0.000004612 -0.000592210 -0.000006806 16 6 0.000092683 0.000642687 0.000150466 17 1 -0.000024200 -0.000040961 0.000115307 18 1 -0.000012700 0.000039261 -0.000142659 19 1 0.000305567 0.000033491 -0.000111180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190651 RMS 0.000322232 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 0.002172424 RMS 0.000484711 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06696 -0.00003 0.00060 0.00171 0.01379 Eigenvalues --- 0.01563 0.02181 0.02680 0.02972 0.04495 Eigenvalues --- 0.04555 0.04883 0.05849 0.06040 0.06070 Eigenvalues --- 0.08541 0.08714 0.09281 0.09542 0.10657 Eigenvalues --- 0.11196 0.11395 0.11878 0.12006 0.13008 Eigenvalues --- 0.14025 0.14436 0.14914 0.15746 0.17559 Eigenvalues --- 0.18370 0.21770 0.25855 0.25911 0.25943 Eigenvalues --- 0.26012 0.26368 0.26608 0.27209 0.27751 Eigenvalues --- 0.27891 0.28371 0.32039 0.36039 0.40557 Eigenvalues --- 0.42558 0.49499 0.52137 0.60715 0.90353 Eigenvalues --- 0.92652 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41960 -0.36233 -0.35453 -0.29393 -0.24151 D12 A5 D14 D4 A8 1 0.21370 -0.19977 -0.19692 -0.17644 -0.15529 RFO step: Lambda0=2.323112473D-05 Lambda=-1.85282054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10924668 RMS(Int)= 0.04495369 Iteration 2 RMS(Cart)= 0.05978840 RMS(Int)= 0.00412669 Iteration 3 RMS(Cart)= 0.00427347 RMS(Int)= 0.00003094 Iteration 4 RMS(Cart)= 0.00001566 RMS(Int)= 0.00002821 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06260 -0.00003 0.00000 -0.00050 -0.00050 2.06210 R2 2.69257 -0.00018 0.00000 0.00521 0.00521 2.69778 R3 2.76389 0.00007 0.00000 -0.00262 -0.00262 2.76127 R4 2.03492 -0.00001 0.00000 -0.00045 -0.00045 2.03448 R5 2.61773 0.00134 0.00000 -0.00473 -0.00473 2.61300 R6 2.02535 -0.00005 0.00000 0.00109 0.00109 2.02644 R7 2.69822 -0.00075 0.00000 -0.00271 -0.00271 2.69550 R8 2.07091 -0.00003 0.00000 0.00056 0.00056 2.07147 R9 2.80344 0.00009 0.00000 0.00061 0.00061 2.80405 R10 2.08389 0.00000 0.00000 -0.00098 -0.00098 2.08291 R11 2.07913 0.00001 0.00000 0.00346 0.00346 2.08259 R12 2.07900 0.00000 0.00000 -0.00163 -0.00163 2.07737 R13 2.28966 -0.00012 0.00000 0.00007 0.00007 2.28973 R14 2.62499 -0.00025 0.00000 0.00275 0.00275 2.62774 R15 2.73957 -0.00036 0.00000 -0.00008 -0.00008 2.73949 R16 2.06817 -0.00008 0.00000 -0.00037 -0.00037 2.06780 R17 2.07026 -0.00012 0.00000 -0.00290 -0.00290 2.06736 R18 2.06754 -0.00010 0.00000 0.00002 0.00002 2.06756 A1 2.12469 0.00000 0.00000 -0.00769 -0.00770 2.11699 A2 2.00896 0.00000 0.00000 0.00185 0.00183 2.01079 A3 2.09425 -0.00001 0.00000 0.00265 0.00263 2.09688 A4 2.20184 -0.00097 0.00000 -0.00143 -0.00148 2.20036 A5 1.81103 0.00188 0.00000 0.00022 0.00018 1.81121 A6 2.26547 -0.00090 0.00000 0.00276 0.00272 2.26819 A7 2.26504 -0.00105 0.00000 -0.00196 -0.00196 2.26307 A8 1.80231 0.00217 0.00000 0.00716 0.00715 1.80946 A9 2.20981 -0.00113 0.00000 -0.00598 -0.00598 2.20383 A10 2.10298 0.00012 0.00000 0.00019 0.00019 2.10316 A11 2.12661 -0.00002 0.00000 0.00472 0.00472 2.13133 A12 2.01600 -0.00012 0.00000 -0.00622 -0.00622 2.00978 A13 1.93897 -0.00007 0.00000 0.00496 0.00487 1.94384 A14 1.95749 0.00001 0.00000 -0.01535 -0.01536 1.94213 A15 1.96742 0.00005 0.00000 0.01048 0.01043 1.97785 A16 1.86448 0.00000 0.00000 -0.00763 -0.00767 1.85681 A17 1.86077 0.00000 0.00000 0.00886 0.00874 1.86951 A18 1.86858 0.00000 0.00000 -0.00129 -0.00126 1.86731 A19 2.28025 0.00019 0.00000 0.00357 0.00357 2.28382 A20 1.89643 0.00015 0.00000 0.00343 0.00343 1.89986 A21 2.10612 -0.00034 0.00000 -0.00703 -0.00703 2.09909 A22 2.03938 -0.00116 0.00000 -0.01641 -0.01641 2.02296 A23 1.89734 0.00019 0.00000 0.01656 0.01658 1.91391 A24 1.92444 0.00008 0.00000 -0.00861 -0.00862 1.91582 A25 1.79985 -0.00051 0.00000 -0.01186 -0.01187 1.78798 A26 1.92953 -0.00006 0.00000 -0.00368 -0.00366 1.92587 A27 1.95349 0.00011 0.00000 0.00228 0.00230 1.95579 A28 1.95452 0.00018 0.00000 0.00518 0.00513 1.95965 D1 2.18927 0.00000 0.00000 -0.04807 -0.04805 2.14122 D2 -1.04968 0.00010 0.00000 -0.03242 -0.03242 -1.08210 D3 -0.58403 0.00003 0.00000 -0.03825 -0.03825 -0.62228 D4 2.46021 0.00013 0.00000 -0.02260 -0.02262 2.43759 D5 -2.84884 -0.00001 0.00000 -0.01414 -0.01412 -2.86297 D6 0.32297 0.00004 0.00000 -0.01275 -0.01274 0.31023 D7 -0.05219 -0.00003 0.00000 -0.02530 -0.02531 -0.07750 D8 3.11962 0.00001 0.00000 -0.02391 -0.02392 3.09570 D9 2.65905 0.00006 0.00000 0.02237 0.02235 2.68140 D10 -0.36882 0.00019 0.00000 0.02988 0.02987 -0.33895 D11 -0.58488 0.00017 0.00000 0.03848 0.03849 -0.54638 D12 2.67044 0.00030 0.00000 0.04599 0.04601 2.71645 D13 -1.04815 -0.00008 0.00000 -0.03739 -0.03739 -1.08554 D14 2.39770 0.00001 0.00000 -0.03117 -0.03116 2.36653 D15 2.20231 0.00005 0.00000 -0.03051 -0.03052 2.17179 D16 -0.63502 0.00013 0.00000 -0.02430 -0.02430 -0.65932 D17 1.48472 0.00003 0.00000 0.36033 0.36037 1.84509 D18 -2.71319 -0.00001 0.00000 0.34369 0.34372 -2.36947 D19 -0.60256 0.00005 0.00000 0.33837 0.33831 -0.26425 D20 -1.36679 0.00008 0.00000 0.36532 0.36535 -1.00143 D21 0.71849 0.00004 0.00000 0.34868 0.34870 1.06720 D22 2.82912 0.00009 0.00000 0.34336 0.34330 -3.11077 D23 3.12860 0.00009 0.00000 0.00994 0.00995 3.13855 D24 0.01366 0.00012 0.00000 0.01097 0.01097 0.02463 D25 1.28320 0.00006 0.00000 -0.20985 -0.20984 1.07336 D26 -0.83462 -0.00004 0.00000 -0.21053 -0.21047 -1.04509 D27 -2.92421 0.00001 0.00000 -0.20584 -0.20590 -3.13012 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.542104 0.001800 NO RMS Displacement 0.154838 0.001200 NO Predicted change in Energy=-1.628594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215873 0.368443 -0.543554 2 1 0 0.351152 -0.426844 -1.278379 3 6 0 1.159479 1.432628 -0.420381 4 1 0 0.945136 2.483677 -0.512132 5 6 0 2.331208 0.793507 -0.059068 6 1 0 3.349493 1.091002 -0.215653 7 6 0 1.887605 -0.466423 0.441335 8 1 0 1.238009 -0.517517 1.322817 9 6 0 2.555340 -1.739981 0.075332 10 1 0 3.160914 -2.130247 0.909527 11 1 0 1.818318 -2.522771 -0.166680 12 1 0 3.222676 -1.647533 -0.793326 13 6 0 -1.151030 0.539769 -0.056391 14 8 0 -1.670850 1.457843 0.539490 15 8 0 -1.878719 -0.609150 -0.346306 16 6 0 -3.265095 -0.604561 0.077371 17 1 0 -3.801925 0.203723 -0.428432 18 1 0 -3.319956 -0.476839 1.162505 19 1 0 -3.612550 -1.591578 -0.242216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091215 0.000000 3 C 1.427604 2.201633 0.000000 4 H 2.237638 3.067748 1.076599 0.000000 5 C 2.211345 2.626137 1.382741 2.232294 0.000000 6 H 3.232519 3.524669 2.225934 2.794347 1.072346 7 C 2.112272 2.306441 2.208872 3.240438 1.426398 8 H 2.305000 2.749720 2.616863 3.529869 2.196241 9 C 3.209607 2.900915 3.501373 4.558197 2.546932 10 H 4.126519 3.947566 4.297496 5.312163 3.189816 11 H 3.327008 2.789509 4.017912 5.093752 3.357431 12 H 3.628692 3.157690 3.726025 4.725797 2.700468 13 C 1.461200 2.164289 2.503625 2.894890 3.491471 14 O 2.433003 3.308351 2.988771 3.000271 4.100742 15 O 2.319894 2.423700 3.661283 4.191328 4.446733 16 C 3.667345 3.866120 4.896401 5.254594 5.769906 17 H 4.022821 4.285799 5.111341 5.266857 6.172488 18 H 4.015872 4.408793 5.120247 5.455279 5.919601 19 H 4.311532 4.259246 5.652418 6.119890 6.407061 6 7 8 9 10 6 H 0.000000 7 C 2.234798 0.000000 8 H 3.067994 1.096174 0.000000 9 C 2.954627 1.483840 2.187693 0.000000 10 H 3.417314 2.146818 2.543476 1.102229 0.000000 11 H 3.925080 2.145472 2.564450 1.102058 1.764897 12 H 2.801671 2.168369 3.113504 1.099296 1.771027 13 C 4.536951 3.239361 2.954247 4.353366 5.162832 14 O 5.090055 4.046608 3.602375 5.319982 6.029698 15 O 5.499253 3.850448 3.536716 4.595371 5.411908 16 C 6.834732 5.167385 4.672971 5.930147 6.656860 17 H 7.209391 5.794510 5.384050 6.666828 7.464494 18 H 6.988490 5.257270 4.560965 6.107093 6.693237 19 H 7.461031 5.655522 5.208729 6.177842 6.891770 11 12 13 14 15 11 H 0.000000 12 H 1.769449 0.000000 13 C 4.267123 4.945369 0.000000 14 O 5.340249 5.946962 1.211671 0.000000 15 O 4.166808 5.225160 1.390539 2.258385 0.000000 16 C 5.438766 6.628505 2.407624 2.647391 1.449676 17 H 6.252153 7.273604 2.697886 2.655404 2.089553 18 H 5.688095 6.928336 2.687646 2.617383 2.090737 19 H 5.510640 6.857636 3.261327 3.698679 1.995538 16 17 18 19 16 C 0.000000 17 H 1.094233 0.000000 18 H 1.094001 1.796258 0.000000 19 H 1.094104 1.814840 1.817002 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.233229 -0.354601 -0.508330 2 1 0 -0.438435 0.407299 -1.262086 3 6 0 -1.087764 -1.486688 -0.346460 4 1 0 -0.791167 -2.519473 -0.413169 5 6 0 -2.303257 -0.933178 0.011553 6 1 0 -3.296011 -1.314764 -0.125405 7 6 0 -1.956825 0.371062 0.473670 8 1 0 -1.305067 0.497384 1.345938 9 6 0 -2.727419 1.577191 0.082241 10 1 0 -3.354271 1.940473 0.912898 11 1 0 -2.057486 2.409253 -0.188671 12 1 0 -3.393440 1.408597 -0.775922 13 6 0 1.147527 -0.403558 -0.032705 14 8 0 1.744511 -1.261006 0.580924 15 8 0 1.778509 0.791307 -0.360967 16 6 0 3.164779 0.908332 0.046613 17 1 0 3.759548 0.131907 -0.444060 18 1 0 3.239907 0.814706 1.134008 19 1 0 3.429385 1.910852 -0.302675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0981110 0.9226759 0.7567106 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1909281549 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006086 -0.001052 0.001066 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426059937701E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9986 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 0.001268856 -0.001474697 0.000451691 2 1 -0.000217133 0.000055055 -0.000221438 3 6 0.000741990 -0.000023620 0.000535286 4 1 -0.000033565 0.000054298 0.000437042 5 6 0.001049147 0.002608084 -0.002135419 6 1 0.000103841 0.000210867 0.000065262 7 6 -0.002806101 -0.001703667 0.000776462 8 1 -0.000255230 0.000307436 -0.000042416 9 6 -0.000055715 0.000051503 0.000440742 10 1 0.000112060 -0.000099547 -0.000144777 11 1 0.000036792 0.000028334 -0.000099185 12 1 -0.000108129 0.000093558 -0.000090859 13 6 0.000673794 -0.000495872 0.000133296 14 8 0.000259755 0.000559647 -0.000102662 15 8 0.000080231 0.001233892 0.000048385 16 6 -0.000275077 -0.001327137 -0.000330414 17 1 0.000035141 0.000122091 -0.000210274 18 1 0.000012090 -0.000114230 0.000247918 19 1 -0.000622749 -0.000085996 0.000241363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806101 RMS 0.000779597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004420611 RMS 0.000982192 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06713 0.00001 0.00034 0.00170 0.01387 Eigenvalues --- 0.01560 0.02180 0.02683 0.02974 0.04495 Eigenvalues --- 0.04555 0.04883 0.05852 0.06040 0.06070 Eigenvalues --- 0.08535 0.08728 0.09285 0.09550 0.10656 Eigenvalues --- 0.11195 0.11394 0.11879 0.12008 0.13009 Eigenvalues --- 0.14026 0.14434 0.14913 0.15751 0.17557 Eigenvalues --- 0.18371 0.21767 0.25860 0.25912 0.25944 Eigenvalues --- 0.26012 0.26368 0.26608 0.27209 0.27751 Eigenvalues --- 0.27891 0.28371 0.32065 0.36039 0.40558 Eigenvalues --- 0.42558 0.49500 0.52136 0.60712 0.90352 Eigenvalues --- 0.92648 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41963 0.36281 0.35534 0.29408 0.24188 D12 A5 D14 D4 A8 1 -0.21466 0.19991 0.19703 0.17759 0.15567 RFO step: Lambda0=9.597156002D-05 Lambda=-2.14014840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03360120 RMS(Int)= 0.00110093 Iteration 2 RMS(Cart)= 0.00114772 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06210 0.00008 0.00000 0.00029 0.00029 2.06239 R2 2.69778 0.00031 0.00000 -0.00342 -0.00342 2.69436 R3 2.76127 -0.00016 0.00000 0.00162 0.00162 2.76289 R4 2.03448 0.00002 0.00000 0.00054 0.00054 2.03502 R5 2.61300 -0.00264 0.00000 0.00230 0.00230 2.61530 R6 2.02644 0.00015 0.00000 -0.00074 -0.00074 2.02570 R7 2.69550 0.00242 0.00000 0.00418 0.00418 2.69968 R8 2.07147 0.00010 0.00000 -0.00013 -0.00013 2.07133 R9 2.80405 -0.00010 0.00000 -0.00067 -0.00067 2.80338 R10 2.08291 -0.00001 0.00000 -0.00014 -0.00014 2.08277 R11 2.08259 -0.00002 0.00000 -0.00084 -0.00084 2.08175 R12 2.07737 0.00001 0.00000 0.00077 0.00077 2.07814 R13 2.28973 0.00026 0.00000 -0.00008 -0.00008 2.28965 R14 2.62774 0.00055 0.00000 -0.00158 -0.00158 2.62615 R15 2.73949 0.00079 0.00000 0.00005 0.00005 2.73954 R16 2.06780 0.00017 0.00000 0.00100 0.00100 2.06880 R17 2.06736 0.00023 0.00000 0.00086 0.00086 2.06822 R18 2.06756 0.00020 0.00000 0.00006 0.00006 2.06762 A1 2.11699 0.00013 0.00000 0.00496 0.00496 2.12195 A2 2.01079 -0.00010 0.00000 -0.00208 -0.00208 2.00871 A3 2.09688 -0.00004 0.00000 -0.00162 -0.00163 2.09525 A4 2.20036 0.00177 0.00000 0.00050 0.00049 2.20085 A5 1.81121 -0.00334 0.00000 0.00176 0.00175 1.81296 A6 2.26819 0.00155 0.00000 -0.00294 -0.00295 2.26524 A7 2.26307 0.00207 0.00000 0.00168 0.00167 2.26475 A8 1.80946 -0.00442 0.00000 -0.00506 -0.00507 1.80439 A9 2.20383 0.00237 0.00000 0.00407 0.00407 2.20789 A10 2.10316 -0.00031 0.00000 -0.00141 -0.00141 2.10176 A11 2.13133 -0.00005 0.00000 -0.00178 -0.00178 2.12955 A12 2.00978 0.00038 0.00000 0.00416 0.00416 2.01393 A13 1.94384 0.00036 0.00000 0.00128 0.00127 1.94511 A14 1.94213 0.00002 0.00000 0.00380 0.00379 1.94592 A15 1.97785 -0.00028 0.00000 -0.00427 -0.00427 1.97358 A16 1.85681 -0.00004 0.00000 0.00234 0.00233 1.85914 A17 1.86951 -0.00003 0.00000 -0.00220 -0.00220 1.86731 A18 1.86731 -0.00003 0.00000 -0.00083 -0.00083 1.86648 A19 2.28382 -0.00043 0.00000 -0.00196 -0.00196 2.28186 A20 1.89986 -0.00031 0.00000 -0.00238 -0.00238 1.89748 A21 2.09909 0.00074 0.00000 0.00442 0.00442 2.10351 A22 2.02296 0.00250 0.00000 0.01051 0.01051 2.03347 A23 1.91391 -0.00037 0.00000 -0.00241 -0.00241 1.91150 A24 1.91582 -0.00014 0.00000 -0.00207 -0.00207 1.91374 A25 1.78798 0.00105 0.00000 0.00708 0.00709 1.79507 A26 1.92587 0.00009 0.00000 0.00206 0.00206 1.92793 A27 1.95579 -0.00021 0.00000 -0.00124 -0.00124 1.95455 A28 1.95965 -0.00036 0.00000 -0.00329 -0.00329 1.95636 D1 2.14122 -0.00006 0.00000 0.02327 0.02328 2.16450 D2 -1.08210 -0.00035 0.00000 0.01501 0.01501 -1.06709 D3 -0.62228 -0.00002 0.00000 0.01981 0.01982 -0.60247 D4 2.43759 -0.00032 0.00000 0.01155 0.01154 2.44913 D5 -2.86297 0.00009 0.00000 0.01210 0.01210 -2.85086 D6 0.31023 -0.00001 0.00000 0.00892 0.00893 0.31916 D7 -0.07750 0.00010 0.00000 0.01683 0.01682 -0.06068 D8 3.09570 0.00000 0.00000 0.01365 0.01365 3.10934 D9 2.68140 0.00003 0.00000 -0.00917 -0.00918 2.67222 D10 -0.33895 -0.00028 0.00000 -0.01547 -0.01547 -0.35442 D11 -0.54638 -0.00029 0.00000 -0.01765 -0.01764 -0.56402 D12 2.71645 -0.00059 0.00000 -0.02394 -0.02393 2.69252 D13 -1.08554 0.00024 0.00000 0.02217 0.02217 -1.06337 D14 2.36653 0.00008 0.00000 0.01767 0.01768 2.38421 D15 2.17179 -0.00004 0.00000 0.01635 0.01635 2.18814 D16 -0.65932 -0.00021 0.00000 0.01185 0.01185 -0.64747 D17 1.84509 -0.00007 0.00000 -0.08675 -0.08675 1.75833 D18 -2.36947 0.00013 0.00000 -0.08046 -0.08046 -2.44992 D19 -0.26425 -0.00009 0.00000 -0.08179 -0.08179 -0.34604 D20 -1.00143 -0.00011 0.00000 -0.09017 -0.09017 -1.09161 D21 1.06720 0.00009 0.00000 -0.08388 -0.08388 0.98332 D22 -3.11077 -0.00013 0.00000 -0.08521 -0.08521 3.08720 D23 3.13855 -0.00021 0.00000 -0.01425 -0.01425 3.12430 D24 0.02463 -0.00027 0.00000 -0.01692 -0.01692 0.00771 D25 1.07336 -0.00011 0.00000 -0.00615 -0.00615 1.06722 D26 -1.04509 0.00011 0.00000 -0.00584 -0.00584 -1.05093 D27 -3.13012 0.00003 0.00000 -0.00490 -0.00490 -3.13502 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.149373 0.001800 NO RMS Displacement 0.033600 0.001200 NO Predicted change in Energy=-6.399407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217419 0.378594 -0.546554 2 1 0 0.350871 -0.414656 -1.284137 3 6 0 1.163645 1.436100 -0.407894 4 1 0 0.951762 2.489846 -0.474267 5 6 0 2.336257 0.788690 -0.059786 6 1 0 3.354832 1.081905 -0.219853 7 6 0 1.882931 -0.470422 0.440270 8 1 0 1.222903 -0.515441 1.314214 9 6 0 2.549917 -1.745740 0.080527 10 1 0 3.217478 -2.092586 0.886010 11 1 0 1.817227 -2.550999 -0.087635 12 1 0 3.159160 -1.671143 -0.831945 13 6 0 -1.152017 0.553750 -0.065332 14 8 0 -1.671697 1.477244 0.522154 15 8 0 -1.876912 -0.596037 -0.354791 16 6 0 -3.262095 -0.612404 0.072571 17 1 0 -3.807389 0.197320 -0.422916 18 1 0 -3.313138 -0.498706 1.159908 19 1 0 -3.606077 -1.598163 -0.254683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091369 0.000000 3 C 1.425794 2.203112 0.000000 4 H 2.236485 3.074588 1.076885 0.000000 5 C 2.212374 2.624659 1.383957 2.232164 0.000000 6 H 3.231833 3.520820 2.227580 2.796743 1.071956 7 C 2.113902 2.307357 2.207165 3.235219 1.428609 8 H 2.296248 2.742631 2.603397 3.507696 2.197314 9 C 3.216609 2.910308 3.504912 4.560930 2.547287 10 H 4.142382 3.967672 4.282994 5.289849 3.157979 11 H 3.369349 2.854081 4.052985 5.129194 3.379894 12 H 3.596764 3.109618 3.717103 4.723809 2.706322 13 C 1.462056 2.163786 2.501636 2.888180 3.496182 14 O 2.432678 3.306472 2.984267 2.983413 4.108097 15 O 2.317951 2.420661 3.657511 4.187880 4.444692 16 C 3.670478 3.864362 4.900449 5.261138 5.772533 17 H 4.030784 4.290378 5.123084 5.282786 6.182716 18 H 4.018271 4.405155 5.122799 5.458145 5.921209 19 H 4.314148 4.256513 5.655128 6.126493 6.406745 6 7 8 9 10 6 H 0.000000 7 C 2.238744 0.000000 8 H 3.074084 1.096103 0.000000 9 C 2.955282 1.483482 2.190111 0.000000 10 H 3.364400 2.147350 2.578580 1.102154 0.000000 11 H 3.947112 2.147510 2.542026 1.101614 1.766021 12 H 2.827051 2.165415 3.112995 1.099703 1.769854 13 C 4.540321 3.242757 2.947298 4.360418 5.196213 14 O 5.096358 4.054071 3.602341 5.329604 6.064660 15 O 5.495893 3.845038 3.521495 4.594358 5.452710 16 C 6.836660 5.160103 4.654707 5.921486 6.696080 17 H 7.219497 5.794024 5.369310 6.666654 7.503713 18 H 6.990272 5.245743 4.538697 6.090614 6.727884 19 H 7.459104 5.646589 5.191606 6.166880 6.935888 11 12 13 14 15 11 H 0.000000 12 H 1.768877 0.000000 13 C 4.296088 4.911629 0.000000 14 O 5.363876 5.923099 1.211630 0.000000 15 O 4.188067 5.171610 1.389701 2.260451 0.000000 16 C 5.439056 6.570510 2.414821 2.664230 1.449703 17 H 6.269129 7.224352 2.702944 2.663183 2.088253 18 H 5.664708 6.872607 2.698021 2.646779 2.089625 19 H 5.508905 6.790213 3.269402 3.715296 2.001072 16 17 18 19 16 C 0.000000 17 H 1.094762 0.000000 18 H 1.094456 1.798351 0.000000 19 H 1.094138 1.814548 1.815402 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232019 -0.361592 -0.508975 2 1 0 -0.435062 0.397926 -1.265937 3 6 0 -1.087635 -1.488588 -0.333780 4 1 0 -0.790796 -2.522959 -0.374324 5 6 0 -2.306762 -0.929767 0.007957 6 1 0 -3.299062 -1.309262 -0.134925 7 6 0 -1.954366 0.375157 0.470466 8 1 0 -1.294086 0.497423 1.336793 9 6 0 -2.725887 1.581670 0.083421 10 1 0 -3.413875 1.894565 0.885613 11 1 0 -2.062677 2.439145 -0.112649 12 1 0 -3.333406 1.433035 -0.821109 13 6 0 1.150508 -0.411458 -0.035962 14 8 0 1.748064 -1.273305 0.570828 15 8 0 1.776931 0.785360 -0.362286 16 6 0 3.159117 0.926138 0.051697 17 1 0 3.765272 0.150479 -0.427298 18 1 0 3.226943 0.846389 1.141135 19 1 0 3.419054 1.927459 -0.304571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0812102 0.9238679 0.7557484 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1194647736 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 0.000260 -0.000286 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426636339315E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9986 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 0.000112280 -0.000446341 0.000017690 2 1 0.000097691 0.000029901 0.000003002 3 6 0.000322020 0.000312936 0.000023013 4 1 -0.000043375 -0.000002266 0.000093514 5 6 -0.000351202 -0.000422564 -0.000059115 6 1 -0.000006465 -0.000031435 0.000022558 7 6 -0.000157863 0.000544563 -0.000089669 8 1 0.000063543 -0.000048740 0.000013102 9 6 -0.000068752 0.000059413 -0.000134289 10 1 -0.000017292 0.000032641 0.000031441 11 1 -0.000015927 0.000004429 0.000031741 12 1 0.000007208 -0.000031518 0.000006482 13 6 -0.000015466 0.000049016 0.000113084 14 8 0.000003462 -0.000059039 -0.000060058 15 8 -0.000006583 -0.000111218 -0.000053288 16 6 0.000028774 0.000128546 0.000053610 17 1 0.000002126 -0.000022891 0.000024147 18 1 -0.000024535 0.000006976 -0.000019158 19 1 0.000070356 0.000007592 -0.000017806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544563 RMS 0.000143569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988927 RMS 0.000199151 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06707 -0.00014 0.00029 0.00170 0.01399 Eigenvalues --- 0.01559 0.02185 0.02691 0.02975 0.04496 Eigenvalues --- 0.04556 0.04884 0.05855 0.06041 0.06070 Eigenvalues --- 0.08542 0.08723 0.09282 0.09555 0.10656 Eigenvalues --- 0.11195 0.11394 0.11878 0.12010 0.13011 Eigenvalues --- 0.14026 0.14440 0.14914 0.15768 0.17548 Eigenvalues --- 0.18373 0.21774 0.25860 0.25913 0.25944 Eigenvalues --- 0.26012 0.26369 0.26608 0.27209 0.27751 Eigenvalues --- 0.27891 0.28372 0.32068 0.36039 0.40561 Eigenvalues --- 0.42558 0.49506 0.52137 0.60715 0.90355 Eigenvalues --- 0.92662 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.42072 0.36398 0.35816 0.29012 0.24258 D12 A5 D14 D4 A8 1 -0.21314 0.19890 0.19764 0.18003 0.15611 RFO step: Lambda0=3.037829541D-06 Lambda=-1.47811945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12027144 RMS(Int)= 0.02694649 Iteration 2 RMS(Cart)= 0.04847224 RMS(Int)= 0.00247357 Iteration 3 RMS(Cart)= 0.00262953 RMS(Int)= 0.00001923 Iteration 4 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001881 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06239 -0.00001 0.00000 -0.00018 -0.00018 2.06221 R2 2.69436 0.00013 0.00000 0.00148 0.00148 2.69584 R3 2.76289 -0.00004 0.00000 -0.00005 -0.00005 2.76283 R4 2.03502 0.00000 0.00000 -0.00097 -0.00097 2.03405 R5 2.61530 -0.00056 0.00000 0.00206 0.00206 2.61736 R6 2.02570 -0.00002 0.00000 0.00070 0.00070 2.02640 R7 2.69968 -0.00048 0.00000 -0.01078 -0.01078 2.68890 R8 2.07133 -0.00003 0.00000 -0.00032 -0.00032 2.07102 R9 2.80338 -0.00008 0.00000 0.00120 0.00120 2.80457 R10 2.08277 0.00000 0.00000 0.00141 0.00141 2.08418 R11 2.08175 0.00000 0.00000 -0.00201 -0.00201 2.07974 R12 2.07814 0.00000 0.00000 -0.00013 -0.00013 2.07801 R13 2.28965 -0.00008 0.00000 -0.00033 -0.00033 2.28932 R14 2.62615 -0.00004 0.00000 0.00017 0.00017 2.62632 R15 2.73954 -0.00006 0.00000 0.00000 0.00000 2.73955 R16 2.06880 -0.00003 0.00000 -0.00238 -0.00238 2.06643 R17 2.06822 -0.00002 0.00000 0.00164 0.00164 2.06986 R18 2.06762 -0.00002 0.00000 -0.00010 -0.00010 2.06752 A1 2.12195 -0.00011 0.00000 -0.00172 -0.00173 2.12022 A2 2.00871 0.00009 0.00000 0.00372 0.00372 2.01243 A3 2.09525 0.00003 0.00000 0.00014 0.00014 2.09539 A4 2.20085 0.00048 0.00000 0.00220 0.00220 2.20305 A5 1.81296 -0.00099 0.00000 -0.00812 -0.00813 1.80483 A6 2.26524 0.00051 0.00000 0.00540 0.00539 2.27063 A7 2.26475 0.00036 0.00000 -0.00287 -0.00287 2.26187 A8 1.80439 -0.00068 0.00000 0.00460 0.00460 1.80899 A9 2.20789 0.00032 0.00000 -0.00169 -0.00169 2.20620 A10 2.10176 0.00002 0.00000 0.00551 0.00551 2.10727 A11 2.12955 0.00005 0.00000 -0.00053 -0.00053 2.12902 A12 2.01393 -0.00007 0.00000 -0.00479 -0.00479 2.00914 A13 1.94511 -0.00008 0.00000 -0.00833 -0.00835 1.93677 A14 1.94592 -0.00003 0.00000 0.00790 0.00790 1.95382 A15 1.97358 0.00008 0.00000 -0.00152 -0.00155 1.97203 A16 1.85914 0.00002 0.00000 0.00339 0.00341 1.86255 A17 1.86731 0.00001 0.00000 -0.00470 -0.00475 1.86256 A18 1.86648 0.00000 0.00000 0.00352 0.00351 1.86999 A19 2.28186 0.00003 0.00000 0.00025 0.00025 2.28211 A20 1.89748 0.00001 0.00000 0.00029 0.00028 1.89776 A21 2.10351 -0.00003 0.00000 -0.00062 -0.00062 2.10289 A22 2.03347 -0.00019 0.00000 -0.00341 -0.00341 2.03006 A23 1.91150 0.00003 0.00000 -0.01682 -0.01683 1.89468 A24 1.91374 0.00005 0.00000 0.01910 0.01911 1.93286 A25 1.79507 -0.00012 0.00000 -0.00299 -0.00303 1.79203 A26 1.92793 -0.00002 0.00000 -0.00087 -0.00083 1.92709 A27 1.95455 0.00002 0.00000 0.00062 0.00056 1.95511 A28 1.95636 0.00002 0.00000 0.00090 0.00087 1.95723 D1 2.16450 0.00004 0.00000 0.02486 0.02485 2.18936 D2 -1.06709 0.00002 0.00000 0.01943 0.01943 -1.04766 D3 -0.60247 -0.00002 0.00000 0.01734 0.01734 -0.58513 D4 2.44913 -0.00004 0.00000 0.01190 0.01191 2.46104 D5 -2.85086 0.00001 0.00000 0.03570 0.03570 -2.81517 D6 0.31916 0.00001 0.00000 0.03923 0.03923 0.35839 D7 -0.06068 0.00003 0.00000 0.04169 0.04170 -0.01898 D8 3.10934 0.00002 0.00000 0.04522 0.04523 -3.12861 D9 2.67222 -0.00006 0.00000 -0.00933 -0.00933 2.66289 D10 -0.35442 -0.00005 0.00000 -0.00967 -0.00967 -0.36409 D11 -0.56402 -0.00009 0.00000 -0.01532 -0.01533 -0.57935 D12 2.69252 -0.00009 0.00000 -0.01567 -0.01567 2.67685 D13 -1.06337 -0.00007 0.00000 0.00541 0.00541 -1.05795 D14 2.38421 -0.00007 0.00000 0.00546 0.00545 2.38967 D15 2.18814 -0.00007 0.00000 0.00521 0.00521 2.19335 D16 -0.64747 -0.00007 0.00000 0.00525 0.00525 -0.64222 D17 1.75833 0.00002 0.00000 -0.21551 -0.21549 1.54285 D18 -2.44992 -0.00003 0.00000 -0.21152 -0.21153 -2.66145 D19 -0.34604 0.00001 0.00000 -0.20228 -0.20229 -0.54833 D20 -1.09161 0.00000 0.00000 -0.21712 -0.21710 -1.30871 D21 0.98332 -0.00004 0.00000 -0.21313 -0.21314 0.77018 D22 3.08720 -0.00001 0.00000 -0.20389 -0.20390 2.88330 D23 3.12430 0.00000 0.00000 0.01581 0.01581 3.14011 D24 0.00771 -0.00001 0.00000 0.01890 0.01890 0.02661 D25 1.06722 0.00002 0.00000 0.31543 0.31535 1.38256 D26 -1.05093 -0.00001 0.00000 0.31509 0.31516 -0.73578 D27 -3.13502 0.00000 0.00000 0.30682 0.30684 -2.82818 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.615256 0.001800 NO RMS Displacement 0.158709 0.001200 NO Predicted change in Energy=-6.797729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223555 0.404486 -0.525471 2 1 0 0.369644 -0.363112 -1.287264 3 6 0 1.172510 1.451897 -0.331738 4 1 0 0.965608 2.508116 -0.344740 5 6 0 2.336676 0.774805 -0.008280 6 1 0 3.358786 1.063612 -0.155816 7 6 0 1.873803 -0.494311 0.438664 8 1 0 1.209081 -0.574329 1.306315 9 6 0 2.534375 -1.759689 0.032382 10 1 0 3.350470 -2.019655 0.727215 11 1 0 1.833948 -2.608573 0.034981 12 1 0 2.978469 -1.708984 -0.972311 13 6 0 -1.152113 0.566998 -0.057867 14 8 0 -1.686280 1.485388 0.524244 15 8 0 -1.862632 -0.591144 -0.350079 16 6 0 -3.256504 -0.607634 0.048037 17 1 0 -3.835406 -0.043185 -0.688185 18 1 0 -3.380151 -0.173127 1.045857 19 1 0 -3.498758 -1.674407 0.029914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091273 0.000000 3 C 1.426575 2.202699 0.000000 4 H 2.237982 3.080175 1.076372 0.000000 5 C 2.206786 2.607657 1.385050 2.235487 0.000000 6 H 3.225022 3.500099 2.227446 2.801711 1.072327 7 C 2.112039 2.293150 2.207499 3.233126 1.422907 8 H 2.298865 2.734213 2.605790 3.505242 2.195403 9 C 3.214769 2.894470 3.507355 4.562610 2.542518 10 H 4.150094 3.960756 4.232796 5.228514 3.062309 11 H 3.462080 2.989083 4.130303 5.203721 3.420797 12 H 3.500852 2.952377 3.696348 4.714804 2.740521 13 C 1.462028 2.166164 2.502383 2.887036 3.495325 14 O 2.432637 3.305350 2.984377 2.972140 4.119793 15 O 2.318236 2.431742 3.658748 4.195758 4.429090 16 C 3.669347 3.871920 4.899189 5.261976 5.761768 17 H 4.086814 4.259542 5.238468 5.447644 6.263065 18 H 3.973589 4.420465 5.026449 5.292301 5.889983 19 H 4.299519 4.291734 5.632522 6.128982 6.328696 6 7 8 9 10 6 H 0.000000 7 C 2.232869 0.000000 8 H 3.072769 1.095936 0.000000 9 C 2.947219 1.484117 2.187324 0.000000 10 H 3.207234 2.142541 2.647617 1.102899 0.000000 11 H 3.980764 2.152825 2.478891 1.100550 1.768008 12 H 2.915235 2.164848 3.100050 1.099636 1.767283 13 C 4.539210 3.244856 2.956156 4.360254 5.251703 14 O 5.108137 4.074398 3.638294 5.346624 6.139656 15 O 5.480800 3.820005 3.489892 4.565681 5.511591 16 C 6.826176 5.146404 4.639592 5.904384 6.790227 17 H 7.298275 5.836812 5.450412 6.636243 7.585948 18 H 6.956063 5.298667 4.614093 6.206926 6.986592 19 H 7.386281 5.515806 5.000312 6.033736 6.893283 11 12 13 14 15 11 H 0.000000 12 H 1.770262 0.000000 13 C 4.359981 4.803958 0.000000 14 O 5.421430 5.848382 1.211457 0.000000 15 O 4.228829 5.007294 1.389791 2.259984 0.000000 16 C 5.469609 6.413187 2.412351 2.659533 1.449706 17 H 6.264644 7.020293 2.823063 2.902630 2.075190 18 H 5.842953 6.845722 2.594253 2.427334 2.103863 19 H 5.413912 6.554397 3.246282 3.676105 1.998690 16 17 18 19 16 C 0.000000 17 H 1.093505 0.000000 18 H 1.095322 1.797510 0.000000 19 H 1.094085 1.813804 1.816605 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.233210 -0.371889 -0.505812 2 1 0 -0.449146 0.382285 -1.264410 3 6 0 -1.086457 -1.498507 -0.311343 4 1 0 -0.788453 -2.532657 -0.328752 5 6 0 -2.303617 -0.926296 0.019501 6 1 0 -3.297385 -1.302572 -0.124462 7 6 0 -1.950891 0.376998 0.468584 8 1 0 -1.291591 0.512067 1.333544 9 6 0 -2.721017 1.581229 0.069415 10 1 0 -3.553372 1.767129 0.768709 11 1 0 -2.097146 2.487866 0.071719 12 1 0 -3.163725 1.494970 -0.933465 13 6 0 1.153565 -0.415362 -0.044842 14 8 0 1.768384 -1.285442 0.531860 15 8 0 1.759181 0.801092 -0.336367 16 6 0 3.148179 0.937728 0.055627 17 1 0 3.770559 0.427971 -0.685012 18 1 0 3.313871 0.512738 1.051449 19 1 0 3.296556 2.021592 0.039958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0744915 0.9285611 0.7556056 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2186088169 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007066 -0.000044 -0.001681 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.425938745847E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9986 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 0.000121376 0.001602393 -0.000005322 2 1 -0.000545352 -0.000089196 -0.000184224 3 6 -0.001337508 -0.001728199 -0.000004934 4 1 0.000128387 0.000002660 -0.000133665 5 6 0.002252288 0.003370872 -0.000392169 6 1 0.000066712 0.000115327 -0.000193996 7 6 -0.000702777 -0.003374584 0.000791628 8 1 -0.000320579 0.000350850 0.000020180 9 6 0.000331832 -0.000133202 0.000491725 10 1 0.000029410 -0.000117181 -0.000097467 11 1 0.000027093 -0.000003369 -0.000160349 12 1 -0.000026718 0.000113644 -0.000026670 13 6 0.000591569 -0.000538390 -0.000486291 14 8 0.000020971 0.000579296 0.000255388 15 8 -0.000020509 0.001076915 0.000270893 16 6 -0.000155962 -0.001246751 -0.000303343 17 1 0.000024047 0.000101743 -0.000296705 18 1 0.000182214 -0.000020002 0.000266054 19 1 -0.000666494 -0.000062826 0.000189266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374584 RMS 0.000862624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357240 RMS 0.000698075 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 17 18 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 --- -0.06616 -0.00078 0.00022 0.00132 0.01421 Eigenvalues --- 0.01557 0.02188 0.02701 0.02981 0.04495 Eigenvalues --- 0.04556 0.04879 0.05854 0.06041 0.06070 Eigenvalues --- 0.08552 0.08725 0.09277 0.09573 0.10657 Eigenvalues --- 0.11197 0.11394 0.11878 0.12011 0.13021 Eigenvalues --- 0.14028 0.14458 0.14916 0.15856 0.17554 Eigenvalues --- 0.18386 0.21789 0.25858 0.25913 0.25943 Eigenvalues --- 0.26012 0.26371 0.26608 0.27209 0.27751 Eigenvalues --- 0.27892 0.28378 0.32064 0.36040 0.40560 Eigenvalues --- 0.42560 0.49527 0.52148 0.60712 0.90357 Eigenvalues --- 0.92675 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41859 0.36810 0.36007 0.29788 0.24365 D12 D14 A5 D4 D10 1 -0.21407 0.20450 0.19806 0.18512 -0.15805 RFO step: Lambda0=1.121930465D-05 Lambda=-8.17969598D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09846519 RMS(Int)= 0.03196057 Iteration 2 RMS(Cart)= 0.06005234 RMS(Int)= 0.00396587 Iteration 3 RMS(Cart)= 0.00407822 RMS(Int)= 0.00003175 Iteration 4 RMS(Cart)= 0.00001214 RMS(Int)= 0.00003051 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06221 0.00012 0.00000 0.00145 0.00145 2.06366 R2 2.69584 -0.00069 0.00000 -0.00994 -0.00994 2.68590 R3 2.76283 -0.00002 0.00000 0.00023 0.00023 2.76307 R4 2.03405 -0.00002 0.00000 0.00320 0.00320 2.03725 R5 2.61736 0.00134 0.00000 -0.00227 -0.00227 2.61510 R6 2.02640 0.00012 0.00000 -0.00327 -0.00327 2.02313 R7 2.68890 0.00336 0.00000 0.03061 0.03061 2.71951 R8 2.07102 0.00018 0.00000 0.00009 0.00009 2.07111 R9 2.80457 0.00022 0.00000 -0.00327 -0.00327 2.80131 R10 2.08418 -0.00001 0.00000 -0.00072 -0.00072 2.08346 R11 2.07974 -0.00002 0.00000 0.00191 0.00191 2.08165 R12 2.07801 0.00002 0.00000 0.00012 0.00012 2.07813 R13 2.28932 0.00055 0.00000 0.00124 0.00124 2.29056 R14 2.62632 0.00042 0.00000 -0.00105 -0.00105 2.62528 R15 2.73955 0.00057 0.00000 -0.00002 -0.00002 2.73952 R16 2.06643 0.00024 0.00000 -0.00004 -0.00004 2.06639 R17 2.06986 0.00021 0.00000 0.00410 0.00410 2.07396 R18 2.06752 0.00021 0.00000 -0.00035 -0.00035 2.06717 A1 2.12022 0.00055 0.00000 0.00843 0.00841 2.12863 A2 2.01243 -0.00040 0.00000 -0.00933 -0.00933 2.00310 A3 2.09539 -0.00019 0.00000 -0.00163 -0.00164 2.09375 A4 2.20305 -0.00137 0.00000 -0.00725 -0.00725 2.19579 A5 1.80483 0.00293 0.00000 0.02288 0.02288 1.82771 A6 2.27063 -0.00156 0.00000 -0.01561 -0.01561 2.25503 A7 2.26187 -0.00052 0.00000 0.01386 0.01386 2.27573 A8 1.80899 0.00082 0.00000 -0.01943 -0.01943 1.78956 A9 2.20620 -0.00028 0.00000 0.00599 0.00599 2.21219 A10 2.10727 -0.00027 0.00000 -0.01495 -0.01494 2.09232 A11 2.12902 -0.00014 0.00000 -0.00031 -0.00032 2.12870 A12 2.00914 0.00039 0.00000 0.01292 0.01289 2.02204 A13 1.93677 0.00028 0.00000 0.00535 0.00534 1.94211 A14 1.95382 0.00010 0.00000 -0.00612 -0.00612 1.94770 A15 1.97203 -0.00027 0.00000 0.00213 0.00211 1.97414 A16 1.86255 -0.00006 0.00000 -0.00332 -0.00332 1.85924 A17 1.86256 -0.00003 0.00000 0.00457 0.00454 1.86710 A18 1.86999 -0.00002 0.00000 -0.00267 -0.00268 1.86731 A19 2.28211 -0.00030 0.00000 -0.00232 -0.00233 2.27978 A20 1.89776 -0.00010 0.00000 -0.00148 -0.00148 1.89628 A21 2.10289 0.00041 0.00000 0.00367 0.00367 2.10655 A22 2.03006 0.00186 0.00000 0.01333 0.01333 2.04339 A23 1.89468 -0.00039 0.00000 -0.02567 -0.02563 1.86905 A24 1.93286 -0.00042 0.00000 0.01425 0.01423 1.94708 A25 1.79203 0.00114 0.00000 0.01408 0.01404 1.80607 A26 1.92709 0.00018 0.00000 0.00447 0.00451 1.93161 A27 1.95511 -0.00022 0.00000 -0.00253 -0.00250 1.95261 A28 1.95723 -0.00028 0.00000 -0.00469 -0.00480 1.95243 D1 2.18936 -0.00025 0.00000 -0.02584 -0.02587 2.16349 D2 -1.04766 -0.00026 0.00000 -0.02623 -0.02625 -1.07391 D3 -0.58513 -0.00002 0.00000 -0.01578 -0.01576 -0.60089 D4 2.46104 -0.00003 0.00000 -0.01617 -0.01614 2.44489 D5 -2.81517 -0.00001 0.00000 -0.03438 -0.03440 -2.84956 D6 0.35839 -0.00003 0.00000 -0.02937 -0.02940 0.32899 D7 -0.01898 -0.00003 0.00000 -0.04035 -0.04033 -0.05931 D8 -3.12861 -0.00005 0.00000 -0.03535 -0.03533 3.11924 D9 2.66289 0.00011 0.00000 0.01292 0.01293 2.67582 D10 -0.36409 -0.00003 0.00000 0.00913 0.00913 -0.35496 D11 -0.57935 0.00014 0.00000 0.01329 0.01329 -0.56606 D12 2.67685 -0.00001 0.00000 0.00951 0.00950 2.68635 D13 -1.05795 0.00035 0.00000 -0.00588 -0.00584 -1.06380 D14 2.38967 0.00031 0.00000 0.00120 0.00116 2.39083 D15 2.19335 0.00024 0.00000 -0.01028 -0.01024 2.18311 D16 -0.64222 0.00020 0.00000 -0.00320 -0.00323 -0.64545 D17 1.54285 -0.00006 0.00000 0.18261 0.18260 1.72545 D18 -2.66145 0.00012 0.00000 0.17796 0.17793 -2.48352 D19 -0.54833 -0.00003 0.00000 0.17150 0.17146 -0.37686 D20 -1.30871 0.00001 0.00000 0.19376 0.19380 -1.11491 D21 0.77018 0.00019 0.00000 0.18911 0.18913 0.95931 D22 2.88330 0.00003 0.00000 0.18265 0.18266 3.06597 D23 3.14011 -0.00004 0.00000 0.01020 0.01020 -3.13288 D24 0.02661 -0.00005 0.00000 0.01472 0.01473 0.04134 D25 1.38256 -0.00020 0.00000 0.35241 0.35240 1.73497 D26 -0.73578 0.00009 0.00000 0.35462 0.35475 -0.38103 D27 -2.82818 -0.00004 0.00000 0.34534 0.34521 -2.48296 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.555799 0.001800 NO RMS Displacement 0.143901 0.001200 NO Predicted change in Energy=-4.201569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219493 0.404928 -0.514028 2 1 0 0.335813 -0.344889 -1.299392 3 6 0 1.171136 1.442114 -0.317156 4 1 0 0.960861 2.499476 -0.317395 5 6 0 2.349122 0.784620 -0.008790 6 1 0 3.367566 1.083810 -0.148180 7 6 0 1.882378 -0.506250 0.423447 8 1 0 1.220991 -0.584381 1.293875 9 6 0 2.546244 -1.762603 0.001149 10 1 0 3.231018 -2.134874 0.780924 11 1 0 1.814905 -2.565521 -0.182969 12 1 0 3.138115 -1.649913 -0.918814 13 6 0 -1.145600 0.561857 -0.014243 14 8 0 -1.652136 1.454416 0.630722 15 8 0 -1.877060 -0.568184 -0.357686 16 6 0 -3.269980 -0.599551 0.042816 17 1 0 -3.862263 -0.317126 -0.831911 18 1 0 -3.464537 0.083574 0.879460 19 1 0 -3.430990 -1.644351 0.324030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092041 0.000000 3 C 1.421316 2.203618 0.000000 4 H 2.230565 3.073339 1.078067 0.000000 5 C 2.221430 2.644779 1.383849 2.227832 0.000000 6 H 3.241156 3.543726 2.231869 2.797316 1.070595 7 C 2.115252 2.320792 2.202380 3.229927 1.439105 8 H 2.291341 2.750623 2.589322 3.489130 2.200858 9 C 3.221393 2.930414 3.501779 4.558534 2.554859 10 H 4.146900 3.989232 4.271269 5.276089 3.150371 11 H 3.387994 2.892286 4.061229 5.138254 3.396936 12 H 3.592294 3.114614 3.713708 4.724359 2.716175 13 C 1.462152 2.160644 2.496773 2.878097 3.501818 14 O 2.432051 3.303753 2.978169 2.969651 4.107026 15 O 2.316662 2.415260 3.651636 4.179229 4.451115 16 C 3.673618 3.855920 4.901172 5.256779 5.787304 17 H 4.157300 4.224116 5.356772 5.608965 6.361814 18 H 3.951854 4.401550 4.976644 5.182006 5.922760 19 H 4.269415 4.302663 5.578256 6.072155 6.278563 6 7 8 9 10 6 H 0.000000 7 C 2.249629 0.000000 8 H 3.077364 1.095985 0.000000 9 C 2.966300 1.482389 2.194458 0.000000 10 H 3.352881 2.144536 2.589857 1.102520 0.000000 11 H 3.966054 2.147764 2.541401 1.101560 1.766330 12 H 2.849520 2.164834 3.115560 1.099701 1.770007 13 C 4.545222 3.240536 2.936969 4.362690 5.201868 14 O 5.093275 4.047217 3.584874 5.326535 6.062240 15 O 5.502643 3.840232 3.510816 4.595761 5.462912 16 C 6.850343 5.167241 4.661994 5.931516 6.720490 17 H 7.395981 5.883247 5.516326 6.622111 7.498005 18 H 6.980985 5.398643 4.751007 6.348960 7.054196 19 H 7.340723 5.434799 4.868784 5.987116 6.695649 11 12 13 14 15 11 H 0.000000 12 H 1.769376 0.000000 13 C 4.309705 4.905139 0.000000 14 O 5.370508 5.914763 1.212114 0.000000 15 O 4.201248 5.161103 1.389238 2.262400 0.000000 16 C 5.456379 6.564424 2.421800 2.679894 1.449693 17 H 6.140573 7.126651 2.970093 3.187839 2.056441 18 H 6.001580 7.059304 2.530796 2.286018 2.115514 19 H 5.350235 6.685643 3.194494 3.586187 2.009370 16 17 18 19 16 C 0.000000 17 H 1.093485 0.000000 18 H 1.097490 1.802092 0.000000 19 H 1.093898 1.812104 1.815310 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.229724 -0.359626 -0.513815 2 1 0 -0.419079 0.400001 -1.275172 3 6 0 -1.086838 -1.479899 -0.339220 4 1 0 -0.787001 -2.514874 -0.373201 5 6 0 -2.312921 -0.935116 -0.000149 6 1 0 -3.303671 -1.316363 -0.138853 7 6 0 -1.953047 0.377892 0.466244 8 1 0 -1.290385 0.487080 1.332351 9 6 0 -2.726843 1.584442 0.088153 10 1 0 -3.431540 1.873749 0.885180 11 1 0 -2.069041 2.452144 -0.078655 12 1 0 -3.317887 1.448242 -0.829158 13 6 0 1.149668 -0.413388 -0.031865 14 8 0 1.738300 -1.277615 0.581195 15 8 0 1.777732 0.784743 -0.348093 16 6 0 3.167569 0.923781 0.040017 17 1 0 3.771308 0.718785 -0.848345 18 1 0 3.429785 0.235789 0.853893 19 1 0 3.242069 1.969907 0.350955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0786075 0.9225419 0.7549112 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0478046873 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004336 -0.000324 0.001423 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424216888006E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9986 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 -0.000924396 -0.004189738 -0.000125204 2 1 0.000896641 0.000164152 0.000361009 3 6 0.003927933 0.005121959 0.000156731 4 1 -0.000074975 0.000065255 -0.000157440 5 6 -0.005665681 -0.008080290 0.001768075 6 1 -0.000230725 -0.000134061 0.000102361 7 6 0.002394855 0.007466704 -0.002197104 8 1 0.000525784 -0.000648756 0.000000814 9 6 -0.000531137 0.000148877 -0.000072041 10 1 0.000013308 -0.000013834 -0.000039283 11 1 0.000007234 -0.000012183 -0.000026052 12 1 -0.000022200 0.000014158 0.000000139 13 6 -0.000150319 -0.000001926 0.000541600 14 8 0.000076829 0.000063790 -0.000316560 15 8 -0.000063416 0.001150192 -0.000119364 16 6 0.000042216 -0.001022362 0.000033944 17 1 0.000130055 0.000104796 -0.000273161 18 1 0.000381839 -0.000151296 0.000062992 19 1 -0.000733845 -0.000045438 0.000298542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008080290 RMS 0.002020732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007713894 RMS 0.001325384 Search for a saddle point. Step number 22 out of a maximum of 83 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 --- -0.06626 -0.00028 0.00020 0.00132 0.01421 Eigenvalues --- 0.01559 0.02187 0.02702 0.02981 0.04495 Eigenvalues --- 0.04556 0.04881 0.05865 0.06041 0.06069 Eigenvalues --- 0.08565 0.08735 0.09285 0.09600 0.10659 Eigenvalues --- 0.11198 0.11393 0.11881 0.12012 0.13030 Eigenvalues --- 0.14038 0.14456 0.14913 0.15994 0.17556 Eigenvalues --- 0.18387 0.21788 0.25859 0.25914 0.25943 Eigenvalues --- 0.26012 0.26370 0.26608 0.27209 0.27751 Eigenvalues --- 0.27892 0.28388 0.32068 0.36041 0.40562 Eigenvalues --- 0.42567 0.49529 0.52188 0.60722 0.90360 Eigenvalues --- 0.92733 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41932 0.36737 0.36069 0.29756 0.24367 D12 D14 A5 D4 D10 1 -0.21438 0.20497 0.19800 0.18504 -0.15842 RFO step: Lambda0=3.662026285D-05 Lambda=-6.57805587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10746813 RMS(Int)= 0.02281934 Iteration 2 RMS(Cart)= 0.03365257 RMS(Int)= 0.00101781 Iteration 3 RMS(Cart)= 0.00109817 RMS(Int)= 0.00003765 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00003764 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06366 -0.00028 0.00000 -0.00217 -0.00217 2.06149 R2 2.68590 0.00303 0.00000 0.02066 0.02066 2.70656 R3 2.76307 0.00038 0.00000 -0.00081 -0.00081 2.76226 R4 2.03725 0.00008 0.00000 -0.00433 -0.00433 2.03292 R5 2.61510 -0.00249 0.00000 0.00013 0.00013 2.61522 R6 2.02313 -0.00027 0.00000 0.00567 0.00567 2.02880 R7 2.71951 -0.00771 0.00000 -0.04072 -0.04072 2.67879 R8 2.07111 -0.00027 0.00000 0.00161 0.00161 2.07272 R9 2.80131 -0.00032 0.00000 0.00336 0.00336 2.80467 R10 2.08346 -0.00001 0.00000 -0.00154 -0.00154 2.08192 R11 2.08165 0.00001 0.00000 0.00235 0.00235 2.08400 R12 2.07813 -0.00001 0.00000 -0.00113 -0.00113 2.07700 R13 2.29056 -0.00015 0.00000 -0.00028 -0.00028 2.29028 R14 2.62528 0.00010 0.00000 -0.00106 -0.00106 2.62422 R15 2.73952 0.00023 0.00000 -0.00018 -0.00018 2.73934 R16 2.06639 0.00018 0.00000 0.00116 0.00116 2.06755 R17 2.07396 -0.00011 0.00000 0.00210 0.00210 2.07605 R18 2.06717 0.00023 0.00000 -0.00053 -0.00053 2.06664 A1 2.12863 -0.00096 0.00000 -0.01228 -0.01228 2.11635 A2 2.00310 0.00061 0.00000 0.01090 0.01090 2.01400 A3 2.09375 0.00042 0.00000 0.00183 0.00183 2.09558 A4 2.19579 0.00259 0.00000 0.00893 0.00893 2.20472 A5 1.82771 -0.00543 0.00000 -0.02922 -0.02922 1.79850 A6 2.25503 0.00284 0.00000 0.02051 0.02051 2.27553 A7 2.27573 0.00008 0.00000 -0.02370 -0.02371 2.25202 A8 1.78956 -0.00012 0.00000 0.03287 0.03285 1.82241 A9 2.21219 -0.00003 0.00000 -0.01035 -0.01037 2.20182 A10 2.09232 0.00068 0.00000 0.01635 0.01635 2.10868 A11 2.12870 -0.00010 0.00000 0.00636 0.00633 2.13504 A12 2.02204 -0.00056 0.00000 -0.01911 -0.01916 2.00287 A13 1.94211 0.00006 0.00000 0.00728 0.00723 1.94934 A14 1.94770 0.00003 0.00000 -0.01286 -0.01285 1.93484 A15 1.97414 -0.00005 0.00000 0.00643 0.00638 1.98052 A16 1.85924 -0.00001 0.00000 -0.00509 -0.00508 1.85415 A17 1.86710 -0.00001 0.00000 0.00623 0.00614 1.87324 A18 1.86731 -0.00001 0.00000 -0.00227 -0.00226 1.86505 A19 2.27978 -0.00004 0.00000 -0.00035 -0.00036 2.27942 A20 1.89628 -0.00016 0.00000 -0.00371 -0.00372 1.89256 A21 2.10655 0.00020 0.00000 0.00426 0.00425 2.11081 A22 2.04339 0.00091 0.00000 0.01194 0.01194 2.05534 A23 1.86905 -0.00046 0.00000 -0.02152 -0.02149 1.84756 A24 1.94708 -0.00070 0.00000 0.00251 0.00248 1.94956 A25 1.80607 0.00136 0.00000 0.02252 0.02253 1.82860 A26 1.93161 0.00025 0.00000 0.00683 0.00682 1.93842 A27 1.95261 -0.00010 0.00000 -0.00109 -0.00101 1.95161 A28 1.95243 -0.00033 0.00000 -0.00909 -0.00914 1.94329 D1 2.16349 0.00038 0.00000 0.01201 0.01200 2.17549 D2 -1.07391 0.00043 0.00000 0.01513 0.01512 -1.05879 D3 -0.60089 0.00000 0.00000 0.00824 0.00825 -0.59264 D4 2.44489 0.00005 0.00000 0.01136 0.01137 2.45626 D5 -2.84956 0.00007 0.00000 -0.00306 -0.00307 -2.85263 D6 0.32899 -0.00010 0.00000 -0.00933 -0.00934 0.31965 D7 -0.05931 0.00011 0.00000 -0.00422 -0.00422 -0.06353 D8 3.11924 -0.00007 0.00000 -0.01049 -0.01048 3.10876 D9 2.67582 -0.00016 0.00000 -0.00657 -0.00654 2.66927 D10 -0.35496 0.00047 0.00000 0.00460 0.00458 -0.35038 D11 -0.56606 -0.00015 0.00000 -0.00434 -0.00431 -0.57037 D12 2.68635 0.00048 0.00000 0.00683 0.00681 2.69316 D13 -1.06380 -0.00079 0.00000 -0.00785 -0.00779 -1.07159 D14 2.39083 -0.00077 0.00000 -0.01822 -0.01833 2.37250 D15 2.18311 -0.00020 0.00000 0.00408 0.00419 2.18730 D16 -0.64545 -0.00018 0.00000 -0.00630 -0.00635 -0.65180 D17 1.72545 0.00008 0.00000 0.27930 0.27928 2.00472 D18 -2.48352 0.00012 0.00000 0.26921 0.26915 -2.21437 D19 -0.37686 0.00008 0.00000 0.26144 0.26135 -0.11551 D20 -1.11491 -0.00011 0.00000 0.26354 0.26363 -0.85128 D21 0.95931 -0.00007 0.00000 0.25345 0.25350 1.21281 D22 3.06597 -0.00011 0.00000 0.24568 0.24570 -2.97152 D23 -3.13288 -0.00019 0.00000 -0.02340 -0.02339 3.12692 D24 0.04134 -0.00034 0.00000 -0.02884 -0.02885 0.01249 D25 1.73497 -0.00036 0.00000 0.23638 0.23646 1.97143 D26 -0.38103 0.00004 0.00000 0.24043 0.24046 -0.14057 D27 -2.48296 -0.00003 0.00000 0.23649 0.23637 -2.24659 Item Value Threshold Converged? Maximum Force 0.007714 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.510173 0.001800 NO RMS Displacement 0.136605 0.001200 NO Predicted change in Energy=-4.884835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219852 0.417435 -0.495177 2 1 0 0.352131 -0.336900 -1.272046 3 6 0 1.177749 1.465268 -0.305927 4 1 0 0.975587 2.521866 -0.310512 5 6 0 2.339225 0.775988 -0.004118 6 1 0 3.359846 1.069081 -0.162350 7 6 0 1.891907 -0.500102 0.421281 8 1 0 1.247230 -0.604579 1.302487 9 6 0 2.537625 -1.758268 -0.029081 10 1 0 3.015426 -2.292775 0.807438 11 1 0 1.792579 -2.452120 -0.452941 12 1 0 3.305272 -1.604638 -0.800537 13 6 0 -1.147148 0.577134 -0.002785 14 8 0 -1.656620 1.474164 0.633324 15 8 0 -1.874104 -0.553817 -0.350507 16 6 0 -3.263223 -0.615964 0.059146 17 1 0 -3.849291 -0.572473 -0.863722 18 1 0 -3.525497 0.211286 0.732786 19 1 0 -3.363469 -1.583434 0.559102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090892 0.000000 3 C 1.432249 2.205185 0.000000 4 H 2.243628 3.079901 1.075774 0.000000 5 C 2.204868 2.606665 1.383916 2.236397 0.000000 6 H 3.224125 3.500651 2.222415 2.795930 1.073596 7 C 2.116019 2.294537 2.213941 3.241520 1.417556 8 H 2.309028 2.738809 2.622230 3.528485 2.192176 9 C 3.212942 2.888188 3.509571 4.564943 2.542133 10 H 4.105761 3.904208 4.328918 5.347104 3.245486 11 H 3.272552 2.687001 3.968067 5.042647 3.304685 12 H 3.701600 3.248157 3.767668 4.763989 2.689779 13 C 1.461726 2.166638 2.507154 2.895286 3.492040 14 O 2.431324 3.308394 2.985954 2.986138 4.106161 15 O 2.312771 2.419176 3.659576 4.193109 4.431761 16 C 3.675187 3.862737 4.918031 5.286788 5.773123 17 H 4.204006 4.227786 5.452949 5.758509 6.391791 18 H 3.946901 4.399529 4.977139 5.165947 5.937750 19 H 4.237354 4.325810 5.537645 6.036317 6.197161 6 7 8 9 10 6 H 0.000000 7 C 2.226614 0.000000 8 H 3.067577 1.096835 0.000000 9 C 2.947492 1.484170 2.183848 0.000000 10 H 3.515849 2.150602 2.494313 1.101706 0.000000 11 H 3.865181 2.141145 2.606212 1.102806 1.763321 12 H 2.749370 2.170355 3.107791 1.099103 1.772886 13 C 4.536570 3.252095 2.972074 4.362608 5.120533 14 O 5.095304 4.066292 3.633359 5.336580 6.004012 15 O 5.483013 3.844656 3.532378 4.584470 5.317172 16 C 6.837652 5.169132 4.678698 5.912908 6.541641 17 H 7.426862 5.883691 5.537871 6.549460 7.271626 18 H 6.996073 5.472784 4.875358 6.420361 7.004253 19 H 7.263559 5.367641 4.771721 5.932911 6.423016 11 12 13 14 15 11 H 0.000000 12 H 1.768413 0.000000 13 C 4.245117 5.022010 0.000000 14 O 5.337851 6.012932 1.211965 0.000000 15 O 4.130207 5.304026 1.388678 2.264493 0.000000 16 C 5.403224 6.697884 2.430039 2.698052 1.449596 17 H 5.960915 7.228909 3.060128 3.352264 2.040858 18 H 6.064784 7.232431 2.516238 2.257754 2.118019 19 H 5.325756 6.805966 3.145767 3.502534 2.026254 16 17 18 19 16 C 0.000000 17 H 1.094099 0.000000 18 H 1.098599 1.807749 0.000000 19 H 1.093619 1.811765 1.810370 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231811 -0.363416 -0.499394 2 1 0 -0.441147 0.403578 -1.246350 3 6 0 -1.093504 -1.495590 -0.335071 4 1 0 -0.802088 -2.530124 -0.380960 5 6 0 -2.304215 -0.919558 0.007839 6 1 0 -3.298673 -1.293433 -0.146689 7 6 0 -1.960159 0.374498 0.473144 8 1 0 -1.311821 0.502932 1.348477 9 6 0 -2.718390 1.587628 0.077970 10 1 0 -3.225708 2.049468 0.939995 11 1 0 -2.042554 2.357310 -0.330705 12 1 0 -3.483171 1.395847 -0.687770 13 6 0 1.152017 -0.422381 -0.032291 14 8 0 1.746888 -1.294142 0.563544 15 8 0 1.773858 0.778293 -0.348713 16 6 0 3.159394 0.945022 0.043486 17 1 0 3.731229 0.984405 -0.888451 18 1 0 3.502692 0.120206 0.682818 19 1 0 3.185279 1.899383 0.576898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0564202 0.9254915 0.7544546 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0460825691 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001312 -0.001360 0.000076 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.423360888830E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9986 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 0.002422117 0.004792095 -0.000145859 2 1 -0.000653596 0.000161555 -0.000223866 3 6 -0.005013209 -0.005991664 0.000517380 4 1 0.000042590 -0.000125831 0.000061631 5 6 0.005626708 0.007443871 -0.002851330 6 1 0.000227581 0.000118506 -0.000089193 7 6 -0.002587659 -0.006657898 0.002906463 8 1 -0.000892076 0.000677652 -0.000513660 9 6 0.000294803 -0.000421500 0.000773908 10 1 0.000252801 -0.000082392 -0.000255678 11 1 0.000087528 0.000041482 -0.000128592 12 1 -0.000106664 0.000194853 -0.000090542 13 6 0.000187500 -0.000109487 0.000131471 14 8 -0.000189820 -0.000168428 -0.000106535 15 8 -0.000125735 -0.000060893 0.000087686 16 6 0.000084681 0.000285280 0.000116086 17 1 0.000011965 0.000115075 0.000062093 18 1 0.000368749 -0.000134262 -0.000301801 19 1 -0.000038265 -0.000078012 0.000050340 ------------------------------------------------------------------- Cartesian Forces: Max 0.007443871 RMS 0.002088257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007363413 RMS 0.001261514 Search for a saddle point. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06638 -0.00082 0.00019 0.00133 0.01422 Eigenvalues --- 0.01559 0.02188 0.02705 0.02981 0.04495 Eigenvalues --- 0.04556 0.04883 0.05882 0.06041 0.06069 Eigenvalues --- 0.08568 0.08746 0.09280 0.09616 0.10656 Eigenvalues --- 0.11198 0.11390 0.11886 0.12019 0.13040 Eigenvalues --- 0.14045 0.14450 0.14909 0.16190 0.17565 Eigenvalues --- 0.18391 0.21789 0.25860 0.25913 0.25943 Eigenvalues --- 0.26012 0.26370 0.26608 0.27209 0.27751 Eigenvalues --- 0.27892 0.28402 0.32072 0.36040 0.40562 Eigenvalues --- 0.42578 0.49531 0.52259 0.60724 0.90360 Eigenvalues --- 0.92758 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41833 0.36824 0.36002 0.29800 0.24385 D12 D14 A5 D4 D10 1 -0.21402 0.20400 0.19824 0.18555 -0.15797 RFO step: Lambda0=2.640453886D-05 Lambda=-9.32162441D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11442022 RMS(Int)= 0.02186344 Iteration 2 RMS(Cart)= 0.03066183 RMS(Int)= 0.00085927 Iteration 3 RMS(Cart)= 0.00094983 RMS(Int)= 0.00004297 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06149 -0.00003 0.00000 0.00137 0.00137 2.06286 R2 2.70656 -0.00485 0.00000 -0.02511 -0.02511 2.68145 R3 2.76226 -0.00028 0.00000 0.00198 0.00198 2.76424 R4 2.03292 -0.00013 0.00000 0.00453 0.00453 2.03745 R5 2.61522 0.00173 0.00000 -0.00258 -0.00258 2.61264 R6 2.02880 0.00026 0.00000 -0.00563 -0.00563 2.02317 R7 2.67879 0.00736 0.00000 0.04549 0.04549 2.72428 R8 2.07272 0.00005 0.00000 -0.00225 -0.00225 2.07047 R9 2.80467 0.00037 0.00000 -0.00286 -0.00286 2.80182 R10 2.08192 -0.00004 0.00000 -0.00255 -0.00255 2.07937 R11 2.08400 -0.00004 0.00000 0.00228 0.00228 2.08628 R12 2.07700 0.00002 0.00000 0.00096 0.00096 2.07796 R13 2.29028 -0.00010 0.00000 0.00021 0.00021 2.29050 R14 2.62422 -0.00026 0.00000 -0.00006 -0.00006 2.62416 R15 2.73934 -0.00044 0.00000 0.00030 0.00030 2.73964 R16 2.06755 -0.00005 0.00000 -0.00027 -0.00027 2.06728 R17 2.07605 -0.00037 0.00000 0.00031 0.00031 2.07636 R18 2.06664 0.00010 0.00000 -0.00013 -0.00013 2.06651 A1 2.11635 0.00061 0.00000 0.00667 0.00664 2.12299 A2 2.01400 -0.00032 0.00000 -0.01056 -0.01057 2.00343 A3 2.09558 -0.00034 0.00000 0.00042 0.00040 2.09598 A4 2.20472 -0.00190 0.00000 -0.00809 -0.00811 2.19661 A5 1.79850 0.00396 0.00000 0.02998 0.02995 1.82845 A6 2.27553 -0.00205 0.00000 -0.02059 -0.02063 2.25490 A7 2.25202 0.00062 0.00000 0.02585 0.02575 2.27777 A8 1.82241 -0.00121 0.00000 -0.03451 -0.03463 1.78779 A9 2.20182 0.00069 0.00000 0.01181 0.01169 2.21351 A10 2.10868 -0.00049 0.00000 -0.01449 -0.01449 2.09419 A11 2.13504 -0.00032 0.00000 -0.00525 -0.00525 2.12979 A12 2.00287 0.00084 0.00000 0.01946 0.01946 2.02234 A13 1.94934 0.00054 0.00000 0.01397 0.01396 1.96330 A14 1.93484 0.00009 0.00000 -0.00833 -0.00834 1.92650 A15 1.98052 -0.00049 0.00000 -0.00263 -0.00268 1.97784 A16 1.85415 -0.00005 0.00000 -0.00205 -0.00202 1.85213 A17 1.87324 -0.00008 0.00000 0.00402 0.00398 1.87722 A18 1.86505 -0.00002 0.00000 -0.00542 -0.00547 1.85958 A19 2.27942 0.00013 0.00000 0.00025 0.00025 2.27967 A20 1.89256 0.00032 0.00000 0.00114 0.00114 1.89370 A21 2.11081 -0.00044 0.00000 -0.00133 -0.00133 2.10948 A22 2.05534 -0.00125 0.00000 -0.00215 -0.00215 2.05318 A23 1.84756 0.00009 0.00000 -0.01693 -0.01693 1.83063 A24 1.94956 -0.00057 0.00000 0.00092 0.00090 1.95046 A25 1.82860 0.00018 0.00000 0.01528 0.01528 1.84388 A26 1.93842 0.00004 0.00000 0.00278 0.00275 1.94118 A27 1.95161 0.00009 0.00000 0.00126 0.00130 1.95291 A28 1.94329 0.00015 0.00000 -0.00330 -0.00333 1.93997 D1 2.17549 -0.00046 0.00000 -0.04088 -0.04095 2.13455 D2 -1.05879 -0.00039 0.00000 -0.02809 -0.02806 -1.08685 D3 -0.59264 -0.00024 0.00000 -0.02775 -0.02778 -0.62042 D4 2.45626 -0.00017 0.00000 -0.01496 -0.01489 2.44137 D5 -2.85263 0.00006 0.00000 0.02257 0.02254 -2.83009 D6 0.31965 0.00001 0.00000 0.02017 0.02015 0.33980 D7 -0.06353 0.00004 0.00000 0.01358 0.01361 -0.04992 D8 3.10876 -0.00001 0.00000 0.01119 0.01121 3.11997 D9 2.66927 0.00007 0.00000 0.02646 0.02658 2.69586 D10 -0.35038 -0.00084 0.00000 -0.00103 -0.00106 -0.35145 D11 -0.57037 0.00018 0.00000 0.04114 0.04117 -0.52921 D12 2.69316 -0.00074 0.00000 0.01364 0.01352 2.70668 D13 -1.07159 0.00120 0.00000 0.01413 0.01407 -1.05752 D14 2.37250 0.00095 0.00000 0.01202 0.01193 2.38443 D15 2.18730 0.00032 0.00000 -0.01376 -0.01367 2.17363 D16 -0.65180 0.00007 0.00000 -0.01587 -0.01581 -0.66761 D17 2.00472 -0.00018 0.00000 0.25751 0.25753 2.26226 D18 -2.21437 0.00017 0.00000 0.25851 0.25847 -1.95590 D19 -0.11551 -0.00012 0.00000 0.24364 0.24364 0.12812 D20 -0.85128 -0.00021 0.00000 0.26070 0.26073 -0.59054 D21 1.21281 0.00014 0.00000 0.26169 0.26167 1.47448 D22 -2.97152 -0.00016 0.00000 0.24682 0.24684 -2.72468 D23 3.12692 0.00004 0.00000 -0.00544 -0.00544 3.12148 D24 0.01249 -0.00002 0.00000 -0.00758 -0.00758 0.00491 D25 1.97143 -0.00018 0.00000 0.23162 0.23167 2.20310 D26 -0.14057 0.00004 0.00000 0.23846 0.23846 0.09789 D27 -2.24659 0.00005 0.00000 0.23248 0.23242 -2.01417 Item Value Threshold Converged? Maximum Force 0.007363 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.496376 0.001800 NO RMS Displacement 0.139937 0.001200 NO Predicted change in Energy=-6.528915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220645 0.423122 -0.506320 2 1 0 0.328370 -0.307306 -1.310372 3 6 0 1.175550 1.452878 -0.303322 4 1 0 0.972126 2.511684 -0.302940 5 6 0 2.352575 0.789184 -0.010807 6 1 0 3.371630 1.092019 -0.137434 7 6 0 1.882092 -0.508658 0.404569 8 1 0 1.219457 -0.598979 1.272435 9 6 0 2.533750 -1.762219 -0.045096 10 1 0 2.768196 -2.438070 0.790994 11 1 0 1.861710 -2.325793 -0.715612 12 1 0 3.464585 -1.592277 -0.605280 13 6 0 -1.140779 0.573802 0.007032 14 8 0 -1.643284 1.461092 0.662272 15 8 0 -1.872741 -0.551513 -0.348258 16 6 0 -3.253957 -0.620377 0.086816 17 1 0 -3.827598 -0.802804 -0.826636 18 1 0 -3.573058 0.309323 0.577846 19 1 0 -3.304190 -1.467958 0.775973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 C 1.418961 2.197752 0.000000 4 H 2.228941 3.062033 1.078171 0.000000 5 C 2.219158 2.643589 1.382549 2.226654 0.000000 6 H 3.242253 3.548989 2.231704 2.792931 1.070615 7 C 2.111478 2.322847 2.201802 3.232812 1.441626 8 H 2.281729 2.747727 2.587480 3.495598 2.204011 9 C 3.215416 2.929402 3.499749 4.557566 2.558058 10 H 4.044683 3.861171 4.344367 5.377976 3.351237 11 H 3.208338 2.603682 3.862532 4.935873 3.231220 12 H 3.820310 3.461812 3.821495 4.811056 2.694684 13 C 1.462775 2.161089 2.496893 2.883719 3.500033 14 O 2.432533 3.302420 2.979642 2.979219 4.107479 15 O 2.314555 2.414579 3.648518 4.180730 4.445744 16 C 3.676080 3.857878 4.906234 5.274608 5.781834 17 H 4.241906 4.213264 5.513026 5.856401 6.433859 18 H 3.947220 4.377984 4.963210 5.126877 5.974103 19 H 4.200586 4.346889 5.455661 5.940411 6.141067 6 7 8 9 10 6 H 0.000000 7 C 2.252700 0.000000 8 H 3.078807 1.095643 0.000000 9 C 2.976112 1.482658 2.194626 0.000000 10 H 3.699680 2.158040 2.452068 1.100357 0.000000 11 H 3.780951 2.134761 2.710482 1.104014 1.761870 12 H 2.726346 2.167559 3.090802 1.099609 1.774797 13 C 4.544365 3.235352 2.923589 4.354524 4.996604 14 O 5.091670 4.046554 3.579312 5.323318 5.889074 15 O 5.499916 3.829798 3.491502 4.579835 5.137635 16 C 6.846970 5.147082 4.627914 5.900743 6.329788 17 H 7.476245 5.848328 5.469955 6.480589 6.985365 18 H 7.025164 5.518857 4.927035 6.478615 6.914124 19 H 7.207938 5.287317 4.633032 5.902736 6.149408 11 12 13 14 15 11 H 0.000000 12 H 1.766190 0.000000 13 C 4.236131 5.126031 0.000000 14 O 5.340790 6.084412 1.212078 0.000000 15 O 4.150800 5.443923 1.388645 2.263714 0.000000 16 C 5.451824 6.823664 2.428570 2.694055 1.449755 17 H 5.890675 7.338133 3.131939 3.480417 2.028166 18 H 6.176858 7.385410 2.512321 2.248939 2.118911 19 H 5.444927 6.909387 3.072524 3.369105 2.037845 16 17 18 19 16 C 0.000000 17 H 1.093955 0.000000 18 H 1.098762 1.809471 0.000000 19 H 1.093551 1.812385 1.808390 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.234105 -0.367675 -0.513339 2 1 0 -0.421549 0.382603 -1.283779 3 6 0 -1.095024 -1.481223 -0.333676 4 1 0 -0.804451 -2.518387 -0.381733 5 6 0 -2.315651 -0.930862 0.010729 6 1 0 -3.308815 -1.312878 -0.107190 7 6 0 -1.944612 0.384298 0.470043 8 1 0 -1.270930 0.495253 1.326942 9 6 0 -2.708795 1.595660 0.086768 10 1 0 -2.978212 2.215577 0.955043 11 1 0 -2.102306 2.239937 -0.573479 12 1 0 -3.635606 1.370650 -0.460526 13 6 0 1.147166 -0.423888 -0.035175 14 8 0 1.737327 -1.291279 0.571848 15 8 0 1.774354 0.772163 -0.358334 16 6 0 3.155220 0.939324 0.050390 17 1 0 3.689433 1.205528 -0.866392 18 1 0 3.562206 0.020858 0.495428 19 1 0 3.151597 1.759981 0.773137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0518388 0.9281188 0.7568965 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1320379212 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000643 -0.001413 0.001101 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.421528823615E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9986 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 -0.003041043 -0.006331649 -0.000898621 2 1 0.000493429 -0.000143336 0.000234060 3 6 0.005938636 0.007891938 -0.000496900 4 1 -0.000201120 0.000138988 0.000448580 5 6 -0.005696005 -0.009180423 0.002946084 6 1 -0.000350877 -0.000323195 -0.000109556 7 6 0.003006185 0.008019851 -0.002419817 8 1 0.000804628 -0.000486328 0.000339156 9 6 -0.001475842 0.000100272 -0.000033334 10 1 0.000273287 0.000151136 0.000054552 11 1 0.000317287 -0.000156919 -0.000174282 12 1 -0.000125676 0.000304589 -0.000048015 13 6 -0.000186011 0.000162089 0.000544721 14 8 0.000046884 -0.000237916 -0.000223106 15 8 -0.000101391 0.000279375 -0.000196606 16 6 0.000105473 0.000046282 0.000161502 17 1 -0.000024643 -0.000013627 -0.000043285 18 1 0.000418757 -0.000212406 -0.000194445 19 1 -0.000201962 -0.000008722 0.000109311 ------------------------------------------------------------------- Cartesian Forces: Max 0.009180423 RMS 0.002505705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008712616 RMS 0.001520567 Search for a saddle point. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06654 -0.00113 0.00025 0.00133 0.01427 Eigenvalues --- 0.01559 0.02192 0.02710 0.02982 0.04495 Eigenvalues --- 0.04555 0.04885 0.05894 0.06040 0.06069 Eigenvalues --- 0.08605 0.08774 0.09286 0.09636 0.10655 Eigenvalues --- 0.11197 0.11388 0.11897 0.12017 0.13054 Eigenvalues --- 0.14055 0.14445 0.14903 0.16462 0.17577 Eigenvalues --- 0.18391 0.21789 0.25861 0.25914 0.25942 Eigenvalues --- 0.26012 0.26369 0.26609 0.27209 0.27750 Eigenvalues --- 0.27892 0.28424 0.32077 0.36040 0.40564 Eigenvalues --- 0.42593 0.49550 0.52364 0.60733 0.90363 Eigenvalues --- 0.92794 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41922 -0.36674 -0.36070 -0.29759 -0.24412 D12 D14 A5 D4 D10 1 0.21453 -0.20431 -0.19855 -0.18560 0.15781 RFO step: Lambda0=4.601276601D-05 Lambda=-1.30358020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10363839 RMS(Int)= 0.02949913 Iteration 2 RMS(Cart)= 0.05504166 RMS(Int)= 0.00330629 Iteration 3 RMS(Cart)= 0.00342914 RMS(Int)= 0.00004725 Iteration 4 RMS(Cart)= 0.00000922 RMS(Int)= 0.00004682 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 -0.00003 0.00000 -0.00346 -0.00346 2.05940 R2 2.68145 0.00644 0.00000 0.03234 0.03234 2.71379 R3 2.76424 0.00000 0.00000 -0.00255 -0.00255 2.76169 R4 2.03745 0.00017 0.00000 -0.00509 -0.00509 2.03235 R5 2.61264 -0.00189 0.00000 0.00184 0.00184 2.61448 R6 2.02317 -0.00041 0.00000 0.00554 0.00554 2.02871 R7 2.72428 -0.00871 0.00000 -0.04578 -0.04578 2.67850 R8 2.07047 -0.00018 0.00000 0.00096 0.00096 2.07143 R9 2.80182 -0.00072 0.00000 0.00200 0.00200 2.80382 R10 2.07937 0.00001 0.00000 -0.00229 -0.00229 2.07708 R11 2.08628 -0.00001 0.00000 0.00000 0.00000 2.08628 R12 2.07796 -0.00003 0.00000 0.00186 0.00186 2.07982 R13 2.29050 -0.00031 0.00000 -0.00002 -0.00002 2.29047 R14 2.62416 -0.00014 0.00000 0.00018 0.00018 2.62434 R15 2.73964 -0.00026 0.00000 -0.00036 -0.00036 2.73928 R16 2.06728 0.00005 0.00000 0.00007 0.00007 2.06734 R17 2.07636 -0.00039 0.00000 0.00017 0.00017 2.07653 R18 2.06651 0.00008 0.00000 -0.00031 -0.00031 2.06621 A1 2.12299 -0.00040 0.00000 -0.00501 -0.00501 2.11798 A2 2.00343 0.00031 0.00000 0.00994 0.00994 2.01338 A3 2.09598 0.00017 0.00000 -0.00363 -0.00363 2.09235 A4 2.19661 0.00251 0.00000 0.00887 0.00883 2.20544 A5 1.82845 -0.00514 0.00000 -0.03313 -0.03318 1.79527 A6 2.25490 0.00262 0.00000 0.02294 0.02288 2.27778 A7 2.27777 -0.00027 0.00000 -0.02705 -0.02714 2.25062 A8 1.78779 0.00063 0.00000 0.03800 0.03790 1.82568 A9 2.21351 -0.00042 0.00000 -0.01324 -0.01335 2.20015 A10 2.09419 0.00062 0.00000 0.01371 0.01372 2.10791 A11 2.12979 -0.00045 0.00000 -0.00227 -0.00227 2.12751 A12 2.02234 -0.00021 0.00000 -0.01016 -0.01017 2.01217 A13 1.96330 0.00001 0.00000 0.01088 0.01087 1.97417 A14 1.92650 0.00066 0.00000 0.00184 0.00178 1.92828 A15 1.97784 -0.00065 0.00000 -0.00954 -0.00955 1.96829 A16 1.85213 0.00001 0.00000 0.00373 0.00367 1.85580 A17 1.87722 0.00012 0.00000 0.00190 0.00193 1.87915 A18 1.85958 -0.00013 0.00000 -0.00901 -0.00905 1.85053 A19 2.27967 0.00011 0.00000 0.00021 0.00021 2.27988 A20 1.89370 -0.00005 0.00000 -0.00086 -0.00086 1.89284 A21 2.10948 -0.00006 0.00000 0.00076 0.00076 2.11024 A22 2.05318 -0.00054 0.00000 0.00176 0.00176 2.05494 A23 1.83063 0.00005 0.00000 -0.02364 -0.02361 1.80702 A24 1.95046 -0.00061 0.00000 0.00174 0.00170 1.95216 A25 1.84388 0.00044 0.00000 0.02255 0.02255 1.86644 A26 1.94118 0.00013 0.00000 0.00628 0.00625 1.94742 A27 1.95291 -0.00002 0.00000 -0.00058 -0.00049 1.95242 A28 1.93997 0.00001 0.00000 -0.00639 -0.00644 1.93352 D1 2.13455 0.00033 0.00000 0.02283 0.02276 2.15731 D2 -1.08685 0.00024 0.00000 0.00728 0.00734 -1.07951 D3 -0.62042 0.00002 0.00000 0.01670 0.01664 -0.60378 D4 2.44137 -0.00008 0.00000 0.00115 0.00122 2.44259 D5 -2.83009 -0.00006 0.00000 -0.01315 -0.01315 -2.84324 D6 0.33980 -0.00016 0.00000 -0.01793 -0.01794 0.32186 D7 -0.04992 0.00009 0.00000 -0.01036 -0.01035 -0.06027 D8 3.11997 -0.00002 0.00000 -0.01514 -0.01514 3.10483 D9 2.69586 -0.00051 0.00000 -0.02505 -0.02492 2.67093 D10 -0.35145 0.00014 0.00000 0.00092 0.00091 -0.35054 D11 -0.52921 -0.00063 0.00000 -0.04234 -0.04233 -0.57153 D12 2.70668 0.00001 0.00000 -0.01637 -0.01650 2.69018 D13 -1.05752 -0.00115 0.00000 -0.01378 -0.01383 -1.07135 D14 2.38443 -0.00094 0.00000 -0.01722 -0.01730 2.36713 D15 2.17363 -0.00054 0.00000 0.01207 0.01215 2.18578 D16 -0.66761 -0.00034 0.00000 0.00863 0.00868 -0.65893 D17 2.26226 -0.00037 0.00000 0.19313 0.19308 2.45534 D18 -1.95590 0.00009 0.00000 0.20607 0.20606 -1.74984 D19 0.12812 -0.00004 0.00000 0.18947 0.18948 0.31760 D20 -0.59054 -0.00031 0.00000 0.18601 0.18599 -0.40455 D21 1.47448 0.00015 0.00000 0.19896 0.19897 1.67346 D22 -2.72468 0.00001 0.00000 0.18235 0.18239 -2.54229 D23 3.12148 0.00000 0.00000 -0.00958 -0.00958 3.11190 D24 0.00491 -0.00009 0.00000 -0.01381 -0.01381 -0.00890 D25 2.20310 -0.00011 0.00000 0.33338 0.33348 2.53659 D26 0.09789 0.00004 0.00000 0.33954 0.33956 0.43745 D27 -2.01417 0.00010 0.00000 0.33203 0.33191 -1.68226 Item Value Threshold Converged? Maximum Force 0.008713 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.585878 0.001800 NO RMS Displacement 0.147227 0.001200 NO Predicted change in Energy=-9.025487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217324 0.426403 -0.487689 2 1 0 0.335297 -0.300651 -1.290878 3 6 0 1.180882 1.470237 -0.277276 4 1 0 0.982098 2.526997 -0.257519 5 6 0 2.338199 0.768016 0.008455 6 1 0 3.359919 1.060262 -0.143788 7 6 0 1.888142 -0.515372 0.407697 8 1 0 1.245207 -0.635694 1.287302 9 6 0 2.532116 -1.759278 -0.081602 10 1 0 2.619074 -2.533756 0.693472 11 1 0 1.940157 -2.204505 -0.900261 12 1 0 3.537600 -1.584806 -0.493750 13 6 0 -1.142616 0.576504 0.025914 14 8 0 -1.642094 1.457757 0.691513 15 8 0 -1.879863 -0.538888 -0.349547 16 6 0 -3.258701 -0.615874 0.091035 17 1 0 -3.766010 -1.112837 -0.741118 18 1 0 -3.681914 0.379283 0.286037 19 1 0 -3.269741 -1.226649 0.997860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089788 0.000000 3 C 1.436074 2.208721 0.000000 4 H 2.247299 3.079249 1.075475 0.000000 5 C 2.204760 2.615708 1.383524 2.236910 0.000000 6 H 3.224275 3.509450 2.221284 2.796119 1.073545 7 C 2.116669 2.311404 2.216314 3.243368 1.417402 8 H 2.309802 2.754487 2.624307 3.529633 2.191000 9 C 3.209419 2.901026 3.506264 4.561322 2.536322 10 H 3.990750 3.760325 4.363795 5.403267 3.383760 11 H 3.171757 2.520479 3.803727 4.870123 3.133700 12 H 3.881910 3.541074 3.864488 4.846990 2.688222 13 C 1.461423 2.165080 2.507854 2.898132 3.486124 14 O 2.431387 3.306350 2.984611 2.988364 4.096955 15 O 2.312804 2.418635 3.661962 4.195109 4.430373 16 C 3.674781 3.863402 4.919087 5.289944 5.766044 17 H 4.277901 4.216943 5.599926 6.002232 6.431239 18 H 3.975542 4.368863 5.015406 5.163443 6.039034 19 H 4.135101 4.369450 5.357911 5.808956 6.033788 6 7 8 9 10 6 H 0.000000 7 C 2.225507 0.000000 8 H 3.065337 1.096152 0.000000 9 C 2.939206 1.483718 2.189172 0.000000 10 H 3.763883 2.165596 2.417185 1.099144 0.000000 11 H 3.639598 2.136967 2.780208 1.104012 1.763327 12 H 2.674028 2.162638 3.054181 1.100593 1.775863 13 C 4.531628 3.243986 2.960105 4.355582 4.926426 14 O 5.086833 4.054178 3.615800 5.326448 5.838642 15 O 5.482238 3.843414 3.529122 4.585488 5.030688 16 C 6.831596 5.157555 4.660111 5.905145 6.212041 17 H 7.473823 5.800532 5.427195 6.365472 6.696743 18 H 7.087729 5.642760 5.129253 6.582004 6.953723 19 H 7.105330 5.240035 4.562648 5.925409 6.039812 11 12 13 14 15 11 H 0.000000 12 H 1.760994 0.000000 13 C 4.253857 5.181287 0.000000 14 O 5.364553 6.123011 1.212067 0.000000 15 O 4.203584 5.519387 1.388741 2.264272 0.000000 16 C 5.525807 6.889884 2.429778 2.697024 1.449564 17 H 5.811834 7.323022 3.213161 3.629243 2.010049 18 H 6.300076 7.522439 2.560194 2.342730 2.119999 19 H 5.630462 6.978041 2.953083 3.154222 2.054332 16 17 18 19 16 C 0.000000 17 H 1.093990 0.000000 18 H 1.098851 1.813434 0.000000 19 H 1.093389 1.811982 1.804327 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232975 -0.361633 -0.507368 2 1 0 -0.435069 0.397582 -1.262609 3 6 0 -1.097656 -1.495598 -0.337785 4 1 0 -0.808946 -2.530475 -0.385980 5 6 0 -2.302189 -0.914199 0.016070 6 1 0 -3.299117 -1.284788 -0.129868 7 6 0 -1.952253 0.378225 0.481056 8 1 0 -1.297480 0.502942 1.351266 9 6 0 -2.713508 1.587676 0.082137 10 1 0 -2.844435 2.305634 0.904032 11 1 0 -2.184928 2.129142 -0.721767 12 1 0 -3.711614 1.350634 -0.316486 13 6 0 1.148700 -0.422471 -0.035108 14 8 0 1.740051 -1.293971 0.564808 15 8 0 1.777243 0.772537 -0.359903 16 6 0 3.156311 0.943404 0.052663 17 1 0 3.595791 1.529753 -0.759659 18 1 0 3.668208 -0.020834 0.177880 19 1 0 3.140657 1.499457 0.993970 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0551773 0.9271470 0.7564077 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0989881629 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003806 -0.000876 -0.000706 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.420935935427E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9986 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 0.004209036 0.006101877 0.001058842 2 1 -0.000168421 0.000147233 -0.000075897 3 6 -0.005802579 -0.008206071 0.000152264 4 1 0.000025859 -0.000214206 -0.000070170 5 6 0.005728044 0.009088300 -0.003187275 6 1 0.000342277 0.000350408 0.000054493 7 6 -0.003926036 -0.007263052 0.002632756 8 1 -0.000851943 0.000478983 -0.000473899 9 6 0.000372382 -0.000488739 -0.000478288 10 1 0.000114132 0.000208424 0.000145741 11 1 0.000004584 -0.000052904 0.000128935 12 1 0.000051461 -0.000093884 0.000097994 13 6 -0.000624939 0.000249377 0.000523232 14 8 -0.000208499 -0.000648556 -0.000355641 15 8 -0.000411194 0.000576878 -0.000415968 16 6 0.000246573 0.000358087 0.000504774 17 1 -0.000253351 -0.000003492 -0.000119155 18 1 0.001515167 -0.000612115 -0.000449983 19 1 -0.000362553 0.000023454 0.000327246 ------------------------------------------------------------------- Cartesian Forces: Max 0.009088300 RMS 0.002532757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008452540 RMS 0.001537370 Search for a saddle point. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06658 -0.00115 0.00024 0.00133 0.01432 Eigenvalues --- 0.01559 0.02192 0.02716 0.02982 0.04494 Eigenvalues --- 0.04556 0.04886 0.05901 0.06038 0.06068 Eigenvalues --- 0.08589 0.08769 0.09284 0.09642 0.10656 Eigenvalues --- 0.11197 0.11382 0.11910 0.12018 0.13060 Eigenvalues --- 0.14058 0.14437 0.14903 0.16751 0.17593 Eigenvalues --- 0.18396 0.21794 0.25863 0.25913 0.25947 Eigenvalues --- 0.26012 0.26369 0.26610 0.27209 0.27750 Eigenvalues --- 0.27892 0.28448 0.32096 0.36038 0.40582 Eigenvalues --- 0.42616 0.49552 0.52520 0.60733 0.90364 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41905 0.36747 0.36010 0.29809 0.24457 D12 D14 A5 D4 D10 1 -0.21444 0.20394 0.19872 0.18562 -0.15782 RFO step: Lambda0=3.266381974D-06 Lambda=-1.38598981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09265926 RMS(Int)= 0.03417299 Iteration 2 RMS(Cart)= 0.06374332 RMS(Int)= 0.00450792 Iteration 3 RMS(Cart)= 0.00463972 RMS(Int)= 0.00005130 Iteration 4 RMS(Cart)= 0.00001575 RMS(Int)= 0.00005000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00006 0.00000 0.00268 0.00268 2.06208 R2 2.71379 -0.00729 0.00000 -0.03411 -0.03411 2.67967 R3 2.76169 0.00009 0.00000 0.00271 0.00271 2.76440 R4 2.03235 -0.00022 0.00000 0.00480 0.00480 2.03715 R5 2.61448 0.00018 0.00000 -0.00113 -0.00113 2.61335 R6 2.02871 0.00041 0.00000 -0.00546 -0.00546 2.02325 R7 2.67850 0.00845 0.00000 0.04371 0.04371 2.72221 R8 2.07143 0.00007 0.00000 -0.00247 -0.00247 2.06896 R9 2.80382 0.00063 0.00000 -0.00113 -0.00113 2.80269 R10 2.07708 -0.00004 0.00000 -0.00066 -0.00066 2.07642 R11 2.08628 -0.00008 0.00000 -0.00085 -0.00085 2.08543 R12 2.07982 0.00000 0.00000 0.00092 0.00092 2.08074 R13 2.29047 -0.00058 0.00000 -0.00058 -0.00058 2.28990 R14 2.62434 -0.00062 0.00000 0.00058 0.00058 2.62492 R15 2.73928 -0.00100 0.00000 0.00064 0.00064 2.73992 R16 2.06734 0.00021 0.00000 0.00035 0.00035 2.06769 R17 2.07653 -0.00122 0.00000 -0.00441 -0.00441 2.07212 R18 2.06621 0.00026 0.00000 0.00018 0.00018 2.06639 A1 2.11798 0.00009 0.00000 0.00235 0.00235 2.12033 A2 2.01338 -0.00004 0.00000 -0.00825 -0.00825 2.00513 A3 2.09235 -0.00009 0.00000 0.00436 0.00435 2.09670 A4 2.20544 -0.00130 0.00000 -0.00893 -0.00893 2.19651 A5 1.79527 0.00253 0.00000 0.03045 0.03045 1.82572 A6 2.27778 -0.00124 0.00000 -0.02100 -0.02101 2.25678 A7 2.25062 0.00150 0.00000 0.02490 0.02480 2.27542 A8 1.82568 -0.00320 0.00000 -0.03796 -0.03807 1.78761 A9 2.20015 0.00176 0.00000 0.01606 0.01595 2.21610 A10 2.10791 -0.00054 0.00000 -0.01098 -0.01097 2.09693 A11 2.12751 0.00023 0.00000 -0.00489 -0.00489 2.12262 A12 2.01217 0.00035 0.00000 0.01438 0.01437 2.02654 A13 1.97417 -0.00034 0.00000 0.00070 0.00069 1.97486 A14 1.92828 0.00014 0.00000 0.00295 0.00294 1.93122 A15 1.96829 0.00014 0.00000 -0.00333 -0.00333 1.96496 A16 1.85580 0.00010 0.00000 0.00350 0.00349 1.85929 A17 1.87915 -0.00006 0.00000 -0.00185 -0.00185 1.87730 A18 1.85053 0.00003 0.00000 -0.00181 -0.00181 1.84871 A19 2.27988 0.00030 0.00000 0.00056 0.00056 2.28044 A20 1.89284 0.00055 0.00000 0.00450 0.00450 1.89733 A21 2.11024 -0.00085 0.00000 -0.00500 -0.00500 2.10524 A22 2.05494 -0.00280 0.00000 -0.01766 -0.01766 2.03728 A23 1.80702 0.00055 0.00000 -0.01874 -0.01878 1.78823 A24 1.95216 -0.00218 0.00000 -0.01761 -0.01763 1.93453 A25 1.86644 0.00095 0.00000 0.03123 0.03130 1.89774 A26 1.94742 0.00035 0.00000 0.00962 0.00946 1.95688 A27 1.95242 0.00010 0.00000 0.00203 0.00210 1.95452 A28 1.93352 0.00022 0.00000 -0.00652 -0.00645 1.92707 D1 2.15731 -0.00011 0.00000 -0.01307 -0.01310 2.14421 D2 -1.07951 -0.00024 0.00000 -0.00867 -0.00865 -1.08816 D3 -0.60378 -0.00002 0.00000 -0.00658 -0.00660 -0.61038 D4 2.44259 -0.00015 0.00000 -0.00217 -0.00215 2.44044 D5 -2.84324 0.00002 0.00000 -0.02560 -0.02560 -2.86884 D6 0.32186 0.00000 0.00000 -0.02843 -0.02844 0.29342 D7 -0.06027 -0.00004 0.00000 -0.02968 -0.02967 -0.08994 D8 3.10483 -0.00006 0.00000 -0.03251 -0.03251 3.07232 D9 2.67093 0.00047 0.00000 0.02133 0.02140 2.69234 D10 -0.35054 -0.00013 0.00000 -0.00549 -0.00552 -0.35606 D11 -0.57153 0.00035 0.00000 0.02715 0.02718 -0.54435 D12 2.69018 -0.00025 0.00000 0.00033 0.00026 2.69043 D13 -1.07135 0.00103 0.00000 0.01610 0.01608 -1.05526 D14 2.36713 0.00084 0.00000 0.01977 0.01970 2.38682 D15 2.18578 0.00046 0.00000 -0.01066 -0.01059 2.17519 D16 -0.65893 0.00027 0.00000 -0.00700 -0.00698 -0.66591 D17 2.45534 -0.00013 0.00000 0.15662 0.15660 2.61194 D18 -1.74984 -0.00012 0.00000 0.16359 0.16357 -1.58626 D19 0.31760 0.00010 0.00000 0.16112 0.16110 0.47870 D20 -0.40455 -0.00016 0.00000 0.16394 0.16396 -0.24059 D21 1.67346 -0.00016 0.00000 0.17092 0.17094 1.84439 D22 -2.54229 0.00007 0.00000 0.16845 0.16847 -2.37382 D23 3.11190 -0.00008 0.00000 -0.01848 -0.01849 3.09341 D24 -0.00890 -0.00011 0.00000 -0.02107 -0.02106 -0.02996 D25 2.53659 -0.00039 0.00000 0.35708 0.35727 2.89386 D26 0.43745 -0.00002 0.00000 0.36596 0.36577 0.80322 D27 -1.68226 0.00040 0.00000 0.36412 0.36412 -1.31814 Item Value Threshold Converged? Maximum Force 0.008453 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.554746 0.001800 NO RMS Displacement 0.140588 0.001200 NO Predicted change in Energy=-9.922032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216895 0.428527 -0.481776 2 1 0 0.319306 -0.272827 -1.311438 3 6 0 1.171917 1.451875 -0.254893 4 1 0 0.965663 2.508962 -0.208584 5 6 0 2.351095 0.777285 0.003855 6 1 0 3.368547 1.084150 -0.126259 7 6 0 1.882631 -0.530120 0.386438 8 1 0 1.228904 -0.646978 1.256879 9 6 0 2.534611 -1.765941 -0.110860 10 1 0 2.470673 -2.603270 0.597758 11 1 0 2.057966 -2.108420 -1.045401 12 1 0 3.598354 -1.615211 -0.351918 13 6 0 -1.139551 0.558900 0.050203 14 8 0 -1.627775 1.403020 0.769553 15 8 0 -1.894495 -0.523062 -0.384391 16 6 0 -3.260317 -0.600196 0.096017 17 1 0 -3.702219 -1.349054 -0.568178 18 1 0 -3.759160 0.372601 0.011328 19 1 0 -3.247967 -0.933090 1.137525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091204 0.000000 3 C 1.418021 2.194956 0.000000 4 H 2.227890 3.061439 1.078015 0.000000 5 C 2.216367 2.638351 1.382926 2.227837 0.000000 6 H 3.238695 3.541738 2.230909 2.794766 1.070656 7 C 2.108904 2.322276 2.201073 3.229690 1.440533 8 H 2.281183 2.750202 2.587255 3.489532 2.204066 9 C 3.213266 2.928882 3.497431 4.554772 2.552418 10 H 3.928956 3.701941 4.342577 5.389819 3.434409 11 H 3.184858 2.542266 3.753090 4.818050 3.084502 12 H 3.953226 3.670807 3.912037 4.894937 2.721446 13 C 1.462855 2.161967 2.496672 2.881256 3.497778 14 O 2.432749 3.306072 2.981636 2.984255 4.099908 15 O 2.317967 2.413078 3.649661 4.171879 4.457204 16 C 3.671937 3.860285 4.896818 5.255335 5.778745 17 H 4.304266 4.228872 5.630324 6.066524 6.441362 18 H 4.006906 4.335917 5.054822 5.190024 6.123646 19 H 4.059729 4.377077 5.211742 5.604855 5.963228 6 7 8 9 10 6 H 0.000000 7 C 2.253147 0.000000 8 H 3.080251 1.094844 0.000000 9 C 2.969631 1.483118 2.197194 0.000000 10 H 3.863605 2.165271 2.409047 1.098793 0.000000 11 H 3.571407 2.138209 2.850202 1.103562 1.764986 12 H 2.718508 2.160162 3.023243 1.101080 1.774770 13 C 4.542023 3.229954 2.918868 4.350896 4.830409 14 O 5.086000 4.025762 3.549731 5.304988 5.733859 15 O 5.509026 3.854984 3.530544 4.608312 4.934224 16 C 6.843118 5.151618 4.637121 5.914638 6.091657 17 H 7.490761 5.724726 5.304688 6.267454 6.406017 18 H 7.164457 5.725855 5.241347 6.648297 6.928963 19 H 7.031690 5.200918 4.487591 5.974137 5.981947 11 12 13 14 15 11 H 0.000000 12 H 1.759820 0.000000 13 C 4.305701 5.228404 0.000000 14 O 5.404531 6.138391 1.211761 0.000000 15 O 4.309553 5.600467 1.389048 2.261087 0.000000 16 C 5.644618 6.947825 2.417282 2.670527 1.449901 17 H 5.829589 7.308623 3.254220 3.696857 1.995973 18 H 6.411794 7.629965 2.626513 2.485853 2.106130 19 H 5.856577 7.039591 2.802449 2.866676 2.077556 16 17 18 19 16 C 0.000000 17 H 1.094176 0.000000 18 H 1.096518 1.817462 0.000000 19 H 1.093485 1.813503 1.798463 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.234706 -0.357934 -0.513806 2 1 0 -0.424264 0.396847 -1.278723 3 6 0 -1.091286 -1.475776 -0.348028 4 1 0 -0.794699 -2.511078 -0.396023 5 6 0 -2.313968 -0.929947 -0.002190 6 1 0 -3.305561 -1.312877 -0.130298 7 6 0 -1.945346 0.377962 0.475962 8 1 0 -1.274765 0.480373 1.335332 9 6 0 -2.716232 1.588434 0.101624 10 1 0 -2.699544 2.367831 0.875968 11 1 0 -2.302280 2.045966 -0.813339 12 1 0 -3.770920 1.365493 -0.122672 13 6 0 1.145153 -0.412162 -0.031111 14 8 0 1.727280 -1.266053 0.601632 15 8 0 1.790484 0.763276 -0.393528 16 6 0 3.160338 0.920082 0.054939 17 1 0 3.514398 1.756109 -0.555734 18 1 0 3.736707 0.004647 -0.124309 19 1 0 3.155104 1.164951 1.120641 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0799504 0.9238029 0.7584662 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1902409176 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003310 -0.000724 0.000342 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.421431296364E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9986 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 -0.003603068 -0.006633677 -0.001168753 2 1 0.000142228 -0.000363877 0.000005463 3 6 0.005996992 0.008208868 0.000431272 4 1 0.000051303 0.000217532 0.000078558 5 6 -0.004981810 -0.007894706 0.002764781 6 1 -0.000349448 -0.000401696 -0.000050777 7 6 0.003042901 0.006746834 -0.002477699 8 1 0.000735941 -0.000365726 0.000443193 9 6 -0.000857435 0.000315875 -0.000250353 10 1 0.000024430 0.000027918 0.000093991 11 1 0.000067212 -0.000125953 -0.000061818 12 1 -0.000090897 0.000281356 0.000071078 13 6 -0.000407250 0.000510700 -0.000031569 14 8 0.000096230 -0.000386859 0.000010994 15 8 -0.000070245 0.000526811 0.000609126 16 6 0.000036195 -0.000353974 -0.000309480 17 1 -0.000777106 0.000020523 0.000030052 18 1 0.000877608 -0.000329872 -0.000353011 19 1 0.000066220 -0.000000075 0.000164950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208868 RMS 0.002380809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007774143 RMS 0.001462084 Search for a saddle point. Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06664 -0.00083 0.00025 0.00133 0.01435 Eigenvalues --- 0.01562 0.02192 0.02720 0.02982 0.04494 Eigenvalues --- 0.04556 0.04887 0.05910 0.06036 0.06068 Eigenvalues --- 0.08618 0.08787 0.09291 0.09652 0.10657 Eigenvalues --- 0.11198 0.11375 0.11920 0.12020 0.13072 Eigenvalues --- 0.14059 0.14430 0.14890 0.16997 0.17636 Eigenvalues --- 0.18396 0.21793 0.25864 0.25914 0.25946 Eigenvalues --- 0.26012 0.26367 0.26610 0.27209 0.27749 Eigenvalues --- 0.27892 0.28473 0.32099 0.36037 0.40588 Eigenvalues --- 0.42636 0.49575 0.52679 0.60737 0.90365 Eigenvalues --- 0.92809 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41924 0.36616 0.36014 0.29773 0.24439 D12 D14 A5 D4 D10 1 -0.21431 0.20379 0.19835 0.18530 -0.15752 RFO step: Lambda0=4.084063684D-05 Lambda=-1.01073521D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11032954 RMS(Int)= 0.02850685 Iteration 2 RMS(Cart)= 0.05267901 RMS(Int)= 0.00300348 Iteration 3 RMS(Cart)= 0.00313772 RMS(Int)= 0.00004049 Iteration 4 RMS(Cart)= 0.00000817 RMS(Int)= 0.00004012 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06208 0.00024 0.00000 -0.00217 -0.00217 2.05990 R2 2.67967 0.00768 0.00000 0.03099 0.03099 2.71066 R3 2.76440 0.00021 0.00000 -0.00219 -0.00219 2.76221 R4 2.03715 0.00021 0.00000 -0.00427 -0.00427 2.03288 R5 2.61335 -0.00126 0.00000 0.00255 0.00255 2.61590 R6 2.02325 -0.00044 0.00000 0.00402 0.00402 2.02727 R7 2.72221 -0.00777 0.00000 -0.03891 -0.03891 2.68330 R8 2.06896 -0.00005 0.00000 0.00174 0.00174 2.07069 R9 2.80269 -0.00074 0.00000 0.00065 0.00065 2.80334 R10 2.07642 0.00004 0.00000 -0.00134 -0.00134 2.07508 R11 2.08543 0.00006 0.00000 -0.00011 -0.00011 2.08532 R12 2.08074 -0.00006 0.00000 0.00128 0.00128 2.08202 R13 2.28990 -0.00030 0.00000 -0.00049 -0.00049 2.28940 R14 2.62492 -0.00001 0.00000 0.00202 0.00202 2.62693 R15 2.73992 -0.00031 0.00000 -0.00112 -0.00112 2.73879 R16 2.06769 0.00028 0.00000 0.00048 0.00048 2.06817 R17 2.07212 -0.00066 0.00000 -0.00402 -0.00402 2.06810 R18 2.06639 0.00016 0.00000 0.00078 0.00078 2.06716 A1 2.12033 0.00002 0.00000 0.00189 0.00188 2.12221 A2 2.00513 -0.00002 0.00000 0.00586 0.00585 2.01098 A3 2.09670 0.00006 0.00000 -0.00474 -0.00475 2.09195 A4 2.19651 0.00208 0.00000 0.00879 0.00878 2.20529 A5 1.82572 -0.00396 0.00000 -0.02644 -0.02646 1.79926 A6 2.25678 0.00188 0.00000 0.01687 0.01686 2.27363 A7 2.27542 -0.00036 0.00000 -0.02116 -0.02123 2.25420 A8 1.78761 0.00104 0.00000 0.03189 0.03182 1.81943 A9 2.21610 -0.00074 0.00000 -0.01266 -0.01274 2.20336 A10 2.09693 0.00034 0.00000 0.00833 0.00833 2.10526 A11 2.12262 -0.00013 0.00000 0.00058 0.00057 2.12319 A12 2.02654 -0.00025 0.00000 -0.00729 -0.00730 2.01923 A13 1.97486 -0.00004 0.00000 0.00664 0.00663 1.98149 A14 1.93122 0.00032 0.00000 0.00267 0.00265 1.93387 A15 1.96496 -0.00048 0.00000 -0.01006 -0.01006 1.95490 A16 1.85929 -0.00002 0.00000 0.00262 0.00258 1.86187 A17 1.87730 0.00018 0.00000 0.00222 0.00224 1.87953 A18 1.84871 0.00006 0.00000 -0.00414 -0.00416 1.84455 A19 2.28044 0.00011 0.00000 0.00156 0.00156 2.28200 A20 1.89733 0.00002 0.00000 0.00238 0.00238 1.89972 A21 2.10524 -0.00013 0.00000 -0.00401 -0.00401 2.10123 A22 2.03728 -0.00035 0.00000 -0.00968 -0.00968 2.02761 A23 1.78823 0.00134 0.00000 -0.00367 -0.00376 1.78447 A24 1.93453 -0.00145 0.00000 -0.02463 -0.02463 1.90990 A25 1.89774 0.00002 0.00000 0.02622 0.02623 1.92397 A26 1.95688 -0.00018 0.00000 0.00211 0.00199 1.95888 A27 1.95452 -0.00003 0.00000 0.00282 0.00275 1.95727 A28 1.92707 0.00031 0.00000 -0.00257 -0.00249 1.92458 D1 2.14421 0.00019 0.00000 0.02544 0.02542 2.16963 D2 -1.08816 0.00022 0.00000 0.01762 0.01764 -1.07052 D3 -0.61038 0.00003 0.00000 0.01503 0.01501 -0.59537 D4 2.44044 0.00006 0.00000 0.00720 0.00723 2.44767 D5 -2.86884 -0.00014 0.00000 -0.02080 -0.02081 -2.88965 D6 0.29342 -0.00001 0.00000 -0.01732 -0.01732 0.27610 D7 -0.08994 0.00002 0.00000 -0.01170 -0.01170 -0.10164 D8 3.07232 0.00014 0.00000 -0.00821 -0.00821 3.06412 D9 2.69234 -0.00042 0.00000 -0.02518 -0.02512 2.66721 D10 -0.35606 0.00034 0.00000 -0.00300 -0.00303 -0.35909 D11 -0.54435 -0.00040 0.00000 -0.03409 -0.03407 -0.57843 D12 2.69043 0.00036 0.00000 -0.01192 -0.01198 2.67846 D13 -1.05526 -0.00110 0.00000 -0.00255 -0.00257 -1.05784 D14 2.38682 -0.00092 0.00000 -0.00773 -0.00778 2.37905 D15 2.17519 -0.00040 0.00000 0.01934 0.01940 2.19459 D16 -0.66591 -0.00021 0.00000 0.01417 0.01419 -0.65172 D17 2.61194 -0.00018 0.00000 0.19821 0.19818 2.81011 D18 -1.58626 0.00000 0.00000 0.20792 0.20791 -1.37835 D19 0.47870 -0.00002 0.00000 0.19792 0.19793 0.67663 D20 -0.24059 -0.00010 0.00000 0.19074 0.19073 -0.04986 D21 1.84439 0.00008 0.00000 0.20045 0.20047 2.04486 D22 -2.37382 0.00006 0.00000 0.19046 0.19048 -2.18335 D23 3.09341 0.00023 0.00000 0.01273 0.01274 3.10615 D24 -0.02996 0.00034 0.00000 0.01574 0.01573 -0.01423 D25 2.89386 -0.00028 0.00000 0.31885 0.31889 -3.07044 D26 0.80322 -0.00014 0.00000 0.33009 0.32993 1.13315 D27 -1.31814 0.00038 0.00000 0.33168 0.33180 -0.98633 Item Value Threshold Converged? Maximum Force 0.007774 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.655316 0.001800 NO RMS Displacement 0.151308 0.001200 NO Predicted change in Energy=-7.245451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209398 0.423030 -0.461820 2 1 0 0.319649 -0.276769 -1.290280 3 6 0 1.169459 1.461583 -0.222551 4 1 0 0.964896 2.515421 -0.153061 5 6 0 2.337875 0.759172 0.017545 6 1 0 3.354915 1.062476 -0.138984 7 6 0 1.895902 -0.540212 0.381547 8 1 0 1.258330 -0.687062 1.260544 9 6 0 2.546731 -1.761753 -0.152231 10 1 0 2.341527 -2.662725 0.441007 11 1 0 2.201450 -1.973076 -1.178802 12 1 0 3.640460 -1.649462 -0.223031 13 6 0 -1.145487 0.547287 0.072416 14 8 0 -1.632824 1.378482 0.806819 15 8 0 -1.905406 -0.526709 -0.376442 16 6 0 -3.273061 -0.585372 0.099551 17 1 0 -3.624493 -1.532970 -0.320363 18 1 0 -3.830933 0.272121 -0.289263 19 1 0 -3.293311 -0.586312 1.193260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 C 1.434419 2.209997 0.000000 4 H 2.245931 3.083169 1.075755 0.000000 5 C 2.207532 2.618551 1.384277 2.235753 0.000000 6 H 3.226049 3.511680 2.223170 2.797041 1.072784 7 C 2.117404 2.312786 2.213557 3.238745 1.419942 8 H 2.301978 2.748847 2.612306 3.512873 2.191359 9 C 3.214382 2.908646 3.505954 4.560309 2.535252 10 H 3.857844 3.574651 4.338660 5.390847 3.448001 11 H 3.197446 2.535954 3.711644 4.767370 2.985805 12 H 4.015524 3.748479 3.972965 4.950737 2.748840 13 C 1.461698 2.163939 2.506376 2.894496 3.490232 14 O 2.432306 3.309052 2.986519 2.993685 4.095479 15 O 2.319846 2.418354 3.664939 4.188446 4.451308 16 C 3.668723 3.864509 4.902015 5.257281 5.770366 17 H 4.306352 4.251475 5.653220 6.122087 6.396712 18 H 4.046829 4.304724 5.140349 5.296312 6.195606 19 H 4.003377 4.395141 5.110255 5.437430 5.907866 6 7 8 9 10 6 H 0.000000 7 C 2.228964 0.000000 8 H 3.068425 1.095764 0.000000 9 C 2.937619 1.483462 2.193370 0.000000 10 H 3.903905 2.169604 2.397541 1.098086 0.000000 11 H 3.409733 2.140361 2.914398 1.103505 1.766075 12 H 2.728225 2.153935 2.966775 1.101756 1.776197 13 C 4.534725 3.244729 2.951881 4.360574 4.753873 14 O 5.086447 4.039077 3.582053 5.315028 5.679844 15 O 5.500261 3.876167 3.565762 4.625703 4.823611 16 C 6.833913 5.176846 4.678862 5.942831 5.996297 17 H 7.448582 5.652699 5.201614 6.177752 6.119593 18 H 7.230744 5.822929 5.405787 6.695522 6.873563 19 H 6.977986 5.252517 4.553253 6.107217 6.052171 11 12 13 14 15 11 H 0.000000 12 H 1.757547 0.000000 13 C 4.372616 5.274305 0.000000 14 O 5.466012 6.167379 1.211499 0.000000 15 O 4.427418 5.660454 1.390114 2.259239 0.000000 16 C 5.790525 7.002365 2.410440 2.654680 1.449307 17 H 5.905271 7.266539 3.259941 3.703220 1.992729 18 H 6.497833 7.714829 2.723627 2.693904 2.086476 19 H 6.143468 7.156351 2.674787 2.601340 2.096139 16 17 18 19 16 C 0.000000 17 H 1.094429 0.000000 18 H 1.094391 1.817123 0.000000 19 H 1.093896 1.815736 1.795499 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231301 -0.347276 -0.508091 2 1 0 -0.434360 0.420328 -1.254931 3 6 0 -1.087175 -1.487546 -0.350531 4 1 0 -0.789043 -2.520070 -0.398078 5 6 0 -2.302058 -0.922082 -0.003352 6 1 0 -3.294150 -1.298843 -0.160422 7 6 0 -1.961063 0.368192 0.481570 8 1 0 -1.304862 0.482004 1.351711 9 6 0 -2.736165 1.573651 0.098496 10 1 0 -2.587202 2.424429 0.776567 11 1 0 -2.450963 1.918813 -0.910090 12 1 0 -3.817884 1.370440 0.048964 13 6 0 1.149085 -0.401901 -0.030483 14 8 0 1.735278 -1.255906 0.597836 15 8 0 1.794457 0.776668 -0.386695 16 6 0 3.169348 0.910344 0.051821 17 1 0 3.420239 1.923709 -0.276692 18 1 0 3.784175 0.151024 -0.441244 19 1 0 3.232142 0.801773 1.138503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1051682 0.9184248 0.7559275 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1152979059 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004479 -0.000810 -0.001516 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.421957683566E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9986 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 0.003182711 0.006043542 0.001285340 2 1 0.000032299 0.000259539 0.000007661 3 6 -0.005245077 -0.007337198 -0.000480265 4 1 -0.000035784 -0.000212539 -0.000248075 5 6 0.003978833 0.006475546 -0.001783019 6 1 0.000311670 0.000310184 -0.000032113 7 6 -0.002371560 -0.005421213 0.001834885 8 1 -0.000520253 0.000163746 -0.000288435 9 6 0.000413507 -0.000182448 -0.000718231 10 1 0.000015470 0.000185547 0.000233799 11 1 0.000024011 -0.000142902 0.000042353 12 1 0.000053848 -0.000151465 0.000236007 13 6 0.000345976 -0.000134052 -0.001049165 14 8 0.000118381 0.000347830 0.000573399 15 8 0.000681587 0.000762979 0.001235353 16 6 -0.000535577 -0.000920315 -0.001044895 17 1 -0.000910193 0.000034891 0.000203456 18 1 -0.000025087 -0.000029686 -0.000218490 19 1 0.000485237 -0.000051985 0.000210435 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337198 RMS 0.002045853 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 0.007030376 RMS 0.001253437 Search for a saddle point. Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06676 -0.00066 0.00025 0.00134 0.01438 Eigenvalues --- 0.01561 0.02192 0.02722 0.02981 0.04494 Eigenvalues --- 0.04556 0.04888 0.05912 0.06033 0.06068 Eigenvalues --- 0.08600 0.08782 0.09286 0.09648 0.10657 Eigenvalues --- 0.11198 0.11369 0.11924 0.12020 0.13073 Eigenvalues --- 0.14064 0.14427 0.14878 0.17150 0.17689 Eigenvalues --- 0.18398 0.21793 0.25863 0.25913 0.25944 Eigenvalues --- 0.26012 0.26365 0.26611 0.27209 0.27748 Eigenvalues --- 0.27892 0.28493 0.32099 0.36038 0.40591 Eigenvalues --- 0.42651 0.49608 0.52796 0.60740 0.90368 Eigenvalues --- 0.92815 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41948 0.36634 0.36006 0.29837 0.24457 D12 D14 A5 D4 D10 1 -0.21432 0.20328 0.19828 0.18515 -0.15746 RFO step: Lambda0=2.511715818D-05 Lambda=-8.05333840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12275326 RMS(Int)= 0.02659311 Iteration 2 RMS(Cart)= 0.04636375 RMS(Int)= 0.00218939 Iteration 3 RMS(Cart)= 0.00235148 RMS(Int)= 0.00002034 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00002008 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00017 0.00000 0.00199 0.00199 2.06190 R2 2.71066 -0.00703 0.00000 -0.02840 -0.02840 2.68226 R3 2.76221 -0.00018 0.00000 0.00193 0.00193 2.76414 R4 2.03288 -0.00022 0.00000 0.00340 0.00340 2.03628 R5 2.61590 0.00090 0.00000 -0.00130 -0.00130 2.61461 R6 2.02727 0.00039 0.00000 -0.00336 -0.00336 2.02391 R7 2.68330 0.00616 0.00000 0.03004 0.03004 2.71334 R8 2.07069 0.00005 0.00000 -0.00186 -0.00186 2.06883 R9 2.80334 0.00054 0.00000 -0.00002 -0.00002 2.80332 R10 2.07508 -0.00003 0.00000 -0.00001 -0.00001 2.07507 R11 2.08532 -0.00002 0.00000 -0.00143 -0.00143 2.08389 R12 2.08202 0.00002 0.00000 0.00100 0.00100 2.08302 R13 2.28940 0.00054 0.00000 0.00019 0.00019 2.28959 R14 2.62693 0.00020 0.00000 -0.00114 -0.00114 2.62580 R15 2.73879 0.00069 0.00000 0.00017 0.00017 2.73896 R16 2.06817 0.00018 0.00000 -0.00049 -0.00049 2.06768 R17 2.06810 0.00007 0.00000 -0.00185 -0.00185 2.06625 R18 2.06716 0.00020 0.00000 0.00315 0.00315 2.07031 A1 2.12221 -0.00013 0.00000 -0.00104 -0.00104 2.12117 A2 2.01098 0.00010 0.00000 -0.00388 -0.00388 2.00710 A3 2.09195 -0.00001 0.00000 0.00429 0.00429 2.09624 A4 2.20529 -0.00172 0.00000 -0.00774 -0.00775 2.19755 A5 1.79926 0.00315 0.00000 0.02192 0.02192 1.82117 A6 2.27363 -0.00143 0.00000 -0.01355 -0.01356 2.26007 A7 2.25420 0.00036 0.00000 0.01707 0.01705 2.27125 A8 1.81943 -0.00096 0.00000 -0.02714 -0.02716 1.79227 A9 2.20336 0.00062 0.00000 0.01114 0.01113 2.21448 A10 2.10526 -0.00014 0.00000 -0.00418 -0.00419 2.10108 A11 2.12319 0.00008 0.00000 -0.00512 -0.00513 2.11806 A12 2.01923 0.00007 0.00000 0.00701 0.00699 2.02622 A13 1.98149 -0.00048 0.00000 -0.00413 -0.00416 1.97734 A14 1.93387 0.00033 0.00000 0.00748 0.00748 1.94135 A15 1.95490 0.00011 0.00000 -0.00498 -0.00499 1.94990 A16 1.86187 0.00009 0.00000 0.00445 0.00445 1.86632 A17 1.87953 -0.00005 0.00000 -0.00326 -0.00330 1.87623 A18 1.84455 0.00003 0.00000 0.00100 0.00101 1.84556 A19 2.28200 -0.00026 0.00000 -0.00114 -0.00116 2.28084 A20 1.89972 -0.00015 0.00000 -0.00004 -0.00006 1.89966 A21 2.10123 0.00040 0.00000 0.00097 0.00096 2.10219 A22 2.02761 0.00152 0.00000 0.00325 0.00325 2.03085 A23 1.78447 0.00158 0.00000 0.00869 0.00865 1.79313 A24 1.90990 -0.00020 0.00000 -0.01934 -0.01933 1.89057 A25 1.92397 -0.00095 0.00000 0.01163 0.01161 1.93557 A26 1.95888 -0.00046 0.00000 -0.00399 -0.00399 1.95488 A27 1.95727 -0.00018 0.00000 0.00114 0.00106 1.95834 A28 1.92458 0.00025 0.00000 0.00189 0.00191 1.92650 D1 2.16963 -0.00005 0.00000 -0.01259 -0.01260 2.15703 D2 -1.07052 -0.00006 0.00000 -0.00695 -0.00694 -1.07746 D3 -0.59537 0.00001 0.00000 -0.00982 -0.00983 -0.60520 D4 2.44767 0.00001 0.00000 -0.00418 -0.00417 2.44350 D5 -2.88965 -0.00002 0.00000 0.02015 0.02015 -2.86950 D6 0.27610 0.00021 0.00000 0.03066 0.03066 0.30676 D7 -0.10164 -0.00013 0.00000 0.01800 0.01800 -0.08363 D8 3.06412 0.00010 0.00000 0.02851 0.02851 3.09263 D9 2.66721 0.00039 0.00000 0.01275 0.01277 2.67998 D10 -0.35909 0.00006 0.00000 0.00281 0.00281 -0.35628 D11 -0.57843 0.00038 0.00000 0.01930 0.01930 -0.55912 D12 2.67846 0.00005 0.00000 0.00937 0.00935 2.68780 D13 -1.05784 0.00068 0.00000 -0.00017 -0.00016 -1.05800 D14 2.37905 0.00063 0.00000 0.00798 0.00795 2.38700 D15 2.19459 0.00039 0.00000 -0.01035 -0.01032 2.18426 D16 -0.65172 0.00034 0.00000 -0.00220 -0.00221 -0.65393 D17 2.81011 -0.00011 0.00000 0.20452 0.20452 3.01463 D18 -1.37835 -0.00009 0.00000 0.21281 0.21280 -1.16555 D19 0.67663 0.00024 0.00000 0.21578 0.21575 0.89238 D20 -0.04986 -0.00012 0.00000 0.21396 0.21398 0.16412 D21 2.04486 -0.00010 0.00000 0.22225 0.22227 2.26712 D22 -2.18335 0.00023 0.00000 0.22522 0.22521 -1.95813 D23 3.10615 0.00022 0.00000 0.03433 0.03432 3.14047 D24 -0.01423 0.00043 0.00000 0.04359 0.04360 0.02937 D25 -3.07044 -0.00001 0.00000 0.29731 0.29725 -2.77319 D26 1.13315 -0.00022 0.00000 0.30594 0.30592 1.43907 D27 -0.98633 0.00021 0.00000 0.30869 0.30877 -0.67756 Item Value Threshold Converged? Maximum Force 0.007030 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.616039 0.001800 NO RMS Displacement 0.159413 0.001200 NO Predicted change in Energy=-5.713091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209980 0.435594 -0.450738 2 1 0 0.307292 -0.241037 -1.301160 3 6 0 1.167579 1.452261 -0.197621 4 1 0 0.961695 2.506124 -0.107588 5 6 0 2.348179 0.764558 0.020491 6 1 0 3.363649 1.073893 -0.121601 7 6 0 1.887962 -0.552776 0.358815 8 1 0 1.248563 -0.708210 1.233771 9 6 0 2.538860 -1.764320 -0.197169 10 1 0 2.166582 -2.698442 0.243976 11 1 0 2.381276 -1.838230 -1.286093 12 1 0 3.631578 -1.742502 -0.053912 13 6 0 -1.140746 0.546518 0.099525 14 8 0 -1.623567 1.367608 0.848302 15 8 0 -1.895254 -0.533568 -0.341921 16 6 0 -3.270798 -0.586006 0.111821 17 1 0 -3.525609 -1.642852 -0.012106 18 1 0 -3.871143 0.058857 -0.535707 19 1 0 -3.350999 -0.260318 1.154773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091108 0.000000 3 C 1.419393 2.196623 0.000000 4 H 2.229332 3.065901 1.077553 0.000000 5 C 2.214085 2.631199 1.383591 2.229752 0.000000 6 H 3.234407 3.530116 2.229723 2.796581 1.071008 7 C 2.108999 2.313270 2.201987 3.229918 1.435839 8 H 2.285719 2.744106 2.592889 3.494778 2.202328 9 C 3.213659 2.918747 3.496685 4.553259 2.545380 10 H 3.759402 3.447208 4.292010 5.353770 3.474952 11 H 3.253095 2.617759 3.672215 4.719904 2.912519 12 H 4.075403 3.854985 4.037134 5.018165 2.817446 13 C 1.462721 2.163094 2.497405 2.881528 3.496625 14 O 2.432704 3.306984 2.981881 2.982201 4.101671 15 O 2.320157 2.420108 3.653120 4.178133 4.452325 16 C 3.670960 3.862414 4.893820 5.246275 5.779729 17 H 4.297321 4.279939 5.624959 6.112202 6.348077 18 H 4.099355 4.258541 5.238759 5.434034 6.283895 19 H 3.967685 4.406253 5.017912 5.276938 5.900643 6 7 8 9 10 6 H 0.000000 7 C 2.248223 0.000000 8 H 3.080018 1.094777 0.000000 9 C 2.956593 1.483451 2.197231 0.000000 10 H 3.974560 2.166725 2.404886 1.098082 0.000000 11 H 3.286573 2.145105 2.984912 1.102747 1.768380 12 H 2.829920 2.150812 2.899422 1.102285 1.774478 13 C 4.540550 3.232453 2.927397 4.355169 4.635628 14 O 5.089136 4.032159 3.564651 5.312982 5.591350 15 O 5.503502 3.847613 3.520922 4.604028 4.639878 16 C 6.842926 5.164776 4.658146 5.935994 5.834805 17 H 7.406387 5.534672 5.021801 6.068508 5.794902 18 H 7.317377 5.860167 5.470908 6.672835 6.683167 19 H 6.963888 5.307145 4.621992 6.227375 6.100631 11 12 13 14 15 11 H 0.000000 12 H 1.758036 0.000000 13 C 4.473433 5.295114 0.000000 14 O 5.556240 6.172789 1.211599 0.000000 15 O 4.569717 5.664834 1.389512 2.259406 0.000000 16 C 5.955516 7.000553 2.412443 2.659395 1.449397 17 H 6.045867 7.158003 3.239348 3.663460 1.999337 18 H 6.576836 7.730967 2.845418 2.946168 2.071873 19 H 6.427022 7.239763 2.578711 2.393342 2.105695 16 17 18 19 16 C 0.000000 17 H 1.094171 0.000000 18 H 1.093414 1.813661 0.000000 19 H 1.095561 1.817552 1.797260 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.233143 -0.353756 -0.511087 2 1 0 -0.429569 0.407073 -1.268103 3 6 0 -1.086002 -1.476620 -0.348347 4 1 0 -0.785775 -2.510421 -0.395691 5 6 0 -2.309624 -0.930593 -0.003488 6 1 0 -3.300275 -1.312583 -0.144025 7 6 0 -1.949033 0.373956 0.475843 8 1 0 -1.283839 0.482540 1.338550 9 6 0 -2.728260 1.578109 0.097099 10 1 0 -2.417111 2.483534 0.634849 11 1 0 -2.630547 1.794596 -0.979765 12 1 0 -3.806793 1.439524 0.277637 13 6 0 1.147165 -0.404942 -0.029751 14 8 0 1.734759 -1.261265 0.594280 15 8 0 1.783337 0.784340 -0.363871 16 6 0 3.169563 0.908380 0.040783 17 1 0 3.325870 1.991324 0.037537 18 1 0 3.791293 0.402449 -0.702883 19 1 0 3.327980 0.470168 1.032311 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1044210 0.9214350 0.7569846 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.2121455783 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003708 -0.001577 0.000177 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.422980324346E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9986 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 -0.003123709 -0.005269767 -0.000901166 2 1 -0.000100284 -0.000366333 -0.000141568 3 6 0.004690902 0.006212121 0.000747038 4 1 0.000117721 0.000243480 0.000043538 5 6 -0.003191634 -0.004686793 0.001467544 6 1 -0.000234829 -0.000234937 0.000081473 7 6 0.001939296 0.003906393 -0.001407617 8 1 0.000582430 -0.000150193 0.000424850 9 6 -0.000636917 0.000373285 -0.000740102 10 1 -0.000020971 -0.000036532 0.000108897 11 1 0.000106618 -0.000213075 0.000007236 12 1 -0.000113676 0.000193086 0.000337712 13 6 0.000351405 -0.000363964 -0.000315004 14 8 0.000158436 0.000632943 0.000246323 15 8 0.000447298 0.001061663 0.000273867 16 6 -0.000399852 -0.001226631 -0.000530479 17 1 -0.000709401 -0.000035196 0.000303345 18 1 -0.000042589 0.000133808 -0.000338081 19 1 0.000179757 -0.000173359 0.000332194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006212121 RMS 0.001686482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006392077 RMS 0.001079600 Search for a saddle point. Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06687 -0.00045 0.00031 0.00134 0.01438 Eigenvalues --- 0.01563 0.02192 0.02723 0.02982 0.04495 Eigenvalues --- 0.04556 0.04889 0.05914 0.06032 0.06068 Eigenvalues --- 0.08609 0.08793 0.09292 0.09654 0.10660 Eigenvalues --- 0.11199 0.11366 0.11931 0.12022 0.13081 Eigenvalues --- 0.14064 0.14427 0.14874 0.17243 0.17731 Eigenvalues --- 0.18401 0.21794 0.25864 0.25913 0.25944 Eigenvalues --- 0.26012 0.26364 0.26611 0.27209 0.27748 Eigenvalues --- 0.27893 0.28506 0.32099 0.36038 0.40605 Eigenvalues --- 0.42668 0.49609 0.52896 0.60740 0.90368 Eigenvalues --- 0.92820 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41927 0.36578 0.35984 0.29823 0.24445 D12 D14 A5 D4 D10 1 -0.21449 0.20315 0.19834 0.18501 -0.15738 RFO step: Lambda0=2.900755454D-05 Lambda=-6.08901822D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09832383 RMS(Int)= 0.02946871 Iteration 2 RMS(Cart)= 0.03945095 RMS(Int)= 0.00180818 Iteration 3 RMS(Cart)= 0.00188502 RMS(Int)= 0.00003093 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00003082 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06190 0.00033 0.00000 -0.00097 -0.00097 2.06093 R2 2.68226 0.00639 0.00000 0.02216 0.02216 2.70442 R3 2.76414 0.00001 0.00000 -0.00116 -0.00116 2.76299 R4 2.03628 0.00022 0.00000 -0.00227 -0.00227 2.03401 R5 2.61461 -0.00087 0.00000 0.00173 0.00173 2.61634 R6 2.02391 -0.00030 0.00000 0.00232 0.00232 2.02623 R7 2.71334 -0.00463 0.00000 -0.02302 -0.02302 2.69032 R8 2.06883 0.00002 0.00000 0.00171 0.00171 2.07054 R9 2.80332 -0.00044 0.00000 -0.00011 -0.00011 2.80321 R10 2.07507 0.00008 0.00000 -0.00014 -0.00014 2.07494 R11 2.08389 -0.00001 0.00000 -0.00119 -0.00119 2.08270 R12 2.08302 -0.00006 0.00000 0.00130 0.00130 2.08432 R13 2.28959 0.00052 0.00000 0.00056 0.00056 2.29015 R14 2.62580 0.00046 0.00000 -0.00105 -0.00105 2.62475 R15 2.73896 0.00090 0.00000 0.00043 0.00043 2.73939 R16 2.06768 0.00016 0.00000 0.00031 0.00031 2.06799 R17 2.06625 0.00030 0.00000 -0.00150 -0.00150 2.06475 R18 2.07031 0.00025 0.00000 0.00397 0.00397 2.07428 A1 2.12117 0.00024 0.00000 0.00483 0.00483 2.12599 A2 2.00710 -0.00019 0.00000 0.00237 0.00237 2.00947 A3 2.09624 -0.00003 0.00000 -0.00505 -0.00506 2.09118 A4 2.19755 0.00142 0.00000 0.00566 0.00566 2.20321 A5 1.82117 -0.00253 0.00000 -0.01505 -0.01505 1.80613 A6 2.26007 0.00110 0.00000 0.00905 0.00904 2.26911 A7 2.27125 -0.00022 0.00000 -0.01292 -0.01293 2.25832 A8 1.79227 0.00065 0.00000 0.02037 0.02036 1.81263 A9 2.21448 -0.00048 0.00000 -0.00848 -0.00850 2.20599 A10 2.10108 0.00001 0.00000 0.00222 0.00222 2.10329 A11 2.11806 0.00016 0.00000 0.00311 0.00311 2.12117 A12 2.02622 -0.00019 0.00000 -0.00485 -0.00485 2.02137 A13 1.97734 -0.00010 0.00000 0.00306 0.00304 1.98038 A14 1.94135 0.00052 0.00000 0.00644 0.00643 1.94778 A15 1.94990 -0.00056 0.00000 -0.01114 -0.01114 1.93876 A16 1.86632 -0.00008 0.00000 0.00118 0.00115 1.86747 A17 1.87623 0.00012 0.00000 -0.00056 -0.00057 1.87567 A18 1.84556 0.00013 0.00000 0.00118 0.00120 1.84676 A19 2.28084 -0.00028 0.00000 -0.00103 -0.00103 2.27981 A20 1.89966 -0.00047 0.00000 -0.00311 -0.00311 1.89654 A21 2.10219 0.00076 0.00000 0.00418 0.00418 2.10637 A22 2.03085 0.00215 0.00000 0.01107 0.01107 2.04192 A23 1.79313 0.00123 0.00000 0.02154 0.02153 1.81465 A24 1.89057 -0.00034 0.00000 -0.02755 -0.02751 1.86306 A25 1.93557 -0.00040 0.00000 0.00841 0.00837 1.94394 A26 1.95488 -0.00025 0.00000 -0.00353 -0.00344 1.95144 A27 1.95834 -0.00043 0.00000 -0.00610 -0.00621 1.95213 A28 1.92650 0.00023 0.00000 0.00707 0.00708 1.93358 D1 2.15703 0.00009 0.00000 0.01748 0.01748 2.17451 D2 -1.07746 0.00007 0.00000 0.01423 0.01424 -1.06322 D3 -0.60520 0.00008 0.00000 0.01032 0.01031 -0.59489 D4 2.44350 0.00007 0.00000 0.00707 0.00707 2.45056 D5 -2.86950 0.00000 0.00000 0.01246 0.01246 -2.85704 D6 0.30676 -0.00008 0.00000 0.01125 0.01125 0.31801 D7 -0.08363 0.00009 0.00000 0.01982 0.01982 -0.06381 D8 3.09263 0.00002 0.00000 0.01862 0.01862 3.11124 D9 2.67998 -0.00020 0.00000 -0.01137 -0.01135 2.66863 D10 -0.35628 0.00026 0.00000 -0.00094 -0.00094 -0.35722 D11 -0.55912 -0.00020 0.00000 -0.01511 -0.01510 -0.57423 D12 2.68780 0.00026 0.00000 -0.00468 -0.00469 2.68311 D13 -1.05800 -0.00071 0.00000 0.00028 0.00027 -1.05773 D14 2.38700 -0.00057 0.00000 -0.00074 -0.00075 2.38624 D15 2.18426 -0.00029 0.00000 0.01070 0.01071 2.19497 D16 -0.65393 -0.00016 0.00000 0.00968 0.00969 -0.64424 D17 3.01463 -0.00019 0.00000 0.29103 0.29103 -2.97753 D18 -1.16555 0.00001 0.00000 0.29942 0.29943 -0.86612 D19 0.89238 0.00015 0.00000 0.29789 0.29787 1.19025 D20 0.16412 -0.00008 0.00000 0.28896 0.28895 0.45308 D21 2.26712 0.00011 0.00000 0.29734 0.29736 2.56448 D22 -1.95813 0.00026 0.00000 0.29581 0.29580 -1.66233 D23 3.14047 -0.00006 0.00000 -0.00203 -0.00203 3.13844 D24 0.02937 -0.00011 0.00000 -0.00299 -0.00299 0.02638 D25 -2.77319 -0.00001 0.00000 0.12893 0.12876 -2.64443 D26 1.43907 -0.00019 0.00000 0.13425 0.13431 1.57338 D27 -0.67756 -0.00001 0.00000 0.13815 0.13825 -0.53932 Item Value Threshold Converged? Maximum Force 0.006392 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.493576 0.001800 NO RMS Displacement 0.129160 0.001200 NO Predicted change in Energy=-4.407286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201124 0.438512 -0.449220 2 1 0 0.296571 -0.246395 -1.292540 3 6 0 1.167469 1.463463 -0.196722 4 1 0 0.967289 2.516541 -0.099293 5 6 0 2.340298 0.757437 0.010303 6 1 0 3.355616 1.062745 -0.149715 7 6 0 1.894993 -0.552595 0.345440 8 1 0 1.266107 -0.717722 1.227345 9 6 0 2.542127 -1.760818 -0.221896 10 1 0 1.997295 -2.689847 -0.008143 11 1 0 2.642465 -1.690870 -1.317207 12 1 0 3.567309 -1.881326 0.166725 13 6 0 -1.146895 0.558032 0.104247 14 8 0 -1.627616 1.394995 0.837107 15 8 0 -1.897211 -0.533730 -0.313230 16 6 0 -3.272782 -0.598577 0.139548 17 1 0 -3.491016 -1.670526 0.168951 18 1 0 -3.875902 -0.081965 -0.610904 19 1 0 -3.392165 -0.130206 1.125064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090595 0.000000 3 C 1.431119 2.209728 0.000000 4 H 2.242245 3.083427 1.076354 0.000000 5 C 2.211094 2.623337 1.384507 2.234192 0.000000 6 H 3.229581 3.518189 2.225033 2.796457 1.072236 7 C 2.117303 2.309046 2.210819 3.236977 1.423656 8 H 2.298247 2.740798 2.606773 3.508521 2.193438 9 C 3.220097 2.912435 3.505183 4.559710 2.536978 10 H 3.634200 3.242314 4.239594 5.308079 3.464355 11 H 3.353777 2.755056 3.657994 4.689545 2.801391 12 H 4.134277 3.937028 4.132668 5.115868 2.914292 13 C 1.462109 2.163726 2.503331 2.889111 3.494152 14 O 2.431827 3.306366 2.980937 2.977959 4.102977 15 O 2.316626 2.419564 3.659865 4.189902 4.441651 16 C 3.672904 3.862019 4.907231 5.266803 5.775997 17 H 4.296752 4.302316 5.626463 6.122089 6.318575 18 H 4.113292 4.230980 5.291075 5.520007 6.303303 19 H 3.964030 4.411925 5.007709 5.244917 5.906922 6 7 8 9 10 6 H 0.000000 7 C 2.233365 0.000000 8 H 3.071222 1.095683 0.000000 9 C 2.939300 1.483393 2.194670 0.000000 10 H 3.993373 2.168717 2.439332 1.098010 0.000000 11 H 3.074738 2.149134 3.052233 1.102119 1.768573 12 H 2.968587 2.143387 2.788265 1.102972 1.774606 13 C 4.537823 3.247267 2.951520 4.369475 4.521866 14 O 5.090855 4.055073 3.604094 5.335485 5.526334 15 O 5.492509 3.849028 3.523323 4.606713 4.461961 16 C 6.839541 5.172080 4.668941 5.940927 5.671767 17 H 7.378936 5.503637 4.965708 6.046464 5.584975 18 H 7.336069 5.868502 5.497599 6.645372 6.454364 19 H 6.969988 5.360995 4.696289 6.299922 6.073072 11 12 13 14 15 11 H 0.000000 12 H 1.758881 0.000000 13 C 4.630047 5.308304 0.000000 14 O 5.691856 6.178264 1.211893 0.000000 15 O 4.791200 5.648659 1.388958 2.261844 0.000000 16 C 6.189135 6.959385 2.420411 2.677217 1.449624 17 H 6.310996 7.061473 3.235052 3.649125 2.016189 18 H 6.751040 7.696999 2.892839 3.054985 2.051321 19 H 6.694559 7.240105 2.560659 2.350062 2.113388 16 17 18 19 16 C 0.000000 17 H 1.094333 0.000000 18 H 1.092620 1.811032 0.000000 19 H 1.097664 1.815629 1.802751 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.228759 -0.354401 -0.508119 2 1 0 -0.430329 0.411566 -1.257827 3 6 0 -1.086207 -1.487498 -0.337893 4 1 0 -0.789526 -2.521422 -0.376871 5 6 0 -2.303075 -0.922918 0.004661 6 1 0 -3.295064 -1.301215 -0.145472 7 6 0 -1.956294 0.375372 0.474747 8 1 0 -1.296430 0.495378 1.341176 9 6 0 -2.737118 1.575322 0.086300 10 1 0 -2.264712 2.520201 0.385736 11 1 0 -2.891421 1.623540 -1.003898 12 1 0 -3.745825 1.553683 0.531933 13 6 0 1.153108 -0.410641 -0.033731 14 8 0 1.745077 -1.278175 0.570953 15 8 0 1.780708 0.787423 -0.349900 16 6 0 3.168267 0.927726 0.045580 17 1 0 3.293117 2.004743 0.193949 18 1 0 3.771828 0.560095 -0.787714 19 1 0 3.382559 0.361666 0.961288 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0909090 0.9205195 0.7538593 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0340160776 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000309 -0.001351 -0.000822 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424082194650E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9986 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 0.002258958 0.003841633 0.000936851 2 1 0.000294832 0.000135133 0.000043396 3 6 -0.003095964 -0.004659469 -0.000476699 4 1 -0.000084364 -0.000176881 -0.000150823 5 6 0.001688440 0.003584552 -0.000858259 6 1 0.000220630 0.000115001 -0.000080743 7 6 -0.001759493 -0.002922435 0.001204554 8 1 -0.000140784 -0.000129947 -0.000073980 9 6 0.001035641 0.000813028 -0.001597593 10 1 -0.000306685 0.000300341 0.000593864 11 1 0.000004772 -0.000538242 -0.000073667 12 1 -0.000234071 -0.000346570 0.000504644 13 6 0.000157180 -0.000150228 0.000061142 14 8 -0.000036936 0.000110019 0.000042999 15 8 0.000507131 -0.000780720 0.000995939 16 6 -0.000238568 0.000402338 -0.000434889 17 1 0.000772053 0.000299319 -0.000002717 18 1 -0.001630531 0.000360239 -0.000085306 19 1 0.000587759 -0.000257108 -0.000548717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659469 RMS 0.001285128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004818672 RMS 0.000847689 Search for a saddle point. Step number 29 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06690 -0.00031 0.00036 0.00134 0.01439 Eigenvalues --- 0.01563 0.02192 0.02724 0.02981 0.04495 Eigenvalues --- 0.04558 0.04889 0.05914 0.06032 0.06067 Eigenvalues --- 0.08600 0.08790 0.09289 0.09651 0.10660 Eigenvalues --- 0.11205 0.11364 0.11934 0.12022 0.13080 Eigenvalues --- 0.14065 0.14428 0.14893 0.17278 0.17763 Eigenvalues --- 0.18401 0.21794 0.25864 0.25914 0.25951 Eigenvalues --- 0.26012 0.26369 0.26611 0.27209 0.27748 Eigenvalues --- 0.27893 0.28513 0.32099 0.36038 0.40611 Eigenvalues --- 0.42676 0.49615 0.52952 0.60740 0.90368 Eigenvalues --- 0.92820 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41948 0.36591 0.35998 0.29838 0.24438 D12 D14 A5 D4 D10 1 -0.21438 0.20303 0.19839 0.18488 -0.15733 RFO step: Lambda0=3.473091586D-06 Lambda=-4.89198794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11769598 RMS(Int)= 0.02278659 Iteration 2 RMS(Cart)= 0.03400865 RMS(Int)= 0.00097119 Iteration 3 RMS(Cart)= 0.00108338 RMS(Int)= 0.00007882 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00007882 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00009 0.00000 0.00222 0.00222 2.06315 R2 2.70442 -0.00482 0.00000 -0.01792 -0.01792 2.68650 R3 2.76299 -0.00010 0.00000 0.00054 0.00054 2.76353 R4 2.03401 -0.00017 0.00000 0.00176 0.00176 2.03577 R5 2.61634 -0.00007 0.00000 -0.00018 -0.00018 2.61616 R6 2.02623 0.00025 0.00000 -0.00127 -0.00127 2.02496 R7 2.69032 0.00317 0.00000 0.01252 0.01252 2.70284 R8 2.07054 0.00004 0.00000 -0.00016 -0.00016 2.07038 R9 2.80321 0.00025 0.00000 0.00059 0.00059 2.80380 R10 2.07494 0.00001 0.00000 0.00389 0.00389 2.07883 R11 2.08270 0.00004 0.00000 -0.00492 -0.00492 2.07779 R12 2.08432 0.00000 0.00000 0.00099 0.00099 2.08530 R13 2.29015 0.00012 0.00000 0.00035 0.00035 2.29050 R14 2.62475 0.00000 0.00000 -0.00093 -0.00093 2.62382 R15 2.73939 0.00011 0.00000 0.00044 0.00044 2.73984 R16 2.06799 -0.00045 0.00000 -0.00150 -0.00150 2.06649 R17 2.06475 0.00113 0.00000 0.00299 0.00299 2.06775 R18 2.07428 -0.00067 0.00000 0.00003 0.00003 2.07431 A1 2.12599 -0.00037 0.00000 -0.00272 -0.00272 2.12327 A2 2.00947 0.00024 0.00000 -0.00005 -0.00005 2.00942 A3 2.09118 0.00014 0.00000 0.00437 0.00437 2.09555 A4 2.20321 -0.00067 0.00000 -0.00414 -0.00414 2.19907 A5 1.80613 0.00103 0.00000 0.01086 0.01086 1.81698 A6 2.26911 -0.00036 0.00000 -0.00627 -0.00627 2.26284 A7 2.25832 0.00046 0.00000 0.00861 0.00861 2.26693 A8 1.81263 -0.00097 0.00000 -0.01353 -0.01353 1.79910 A9 2.20599 0.00051 0.00000 0.00473 0.00473 2.21072 A10 2.10329 0.00003 0.00000 0.00070 0.00068 2.10398 A11 2.12117 0.00028 0.00000 0.00008 0.00006 2.12123 A12 2.02137 -0.00031 0.00000 -0.00335 -0.00337 2.01800 A13 1.98038 -0.00131 0.00000 -0.02303 -0.02318 1.95720 A14 1.94778 0.00112 0.00000 0.02634 0.02635 1.97413 A15 1.93876 0.00003 0.00000 -0.00804 -0.00833 1.93044 A16 1.86747 0.00011 0.00000 0.00534 0.00547 1.87294 A17 1.87567 0.00003 0.00000 -0.01171 -0.01213 1.86353 A18 1.84676 0.00008 0.00000 0.01272 0.01261 1.85937 A19 2.27981 -0.00002 0.00000 -0.00128 -0.00128 2.27853 A20 1.89654 0.00000 0.00000 -0.00069 -0.00069 1.89585 A21 2.10637 0.00003 0.00000 0.00200 0.00200 2.10837 A22 2.04192 -0.00004 0.00000 0.00419 0.00419 2.04611 A23 1.81465 -0.00126 0.00000 -0.00656 -0.00656 1.80809 A24 1.86306 0.00243 0.00000 0.00622 0.00621 1.86927 A25 1.94394 -0.00110 0.00000 0.00159 0.00158 1.94553 A26 1.95144 0.00002 0.00000 0.00095 0.00096 1.95240 A27 1.95213 0.00018 0.00000 -0.00286 -0.00287 1.94926 A28 1.93358 -0.00024 0.00000 0.00074 0.00072 1.93430 D1 2.17451 0.00005 0.00000 0.00369 0.00368 2.17819 D2 -1.06322 0.00009 0.00000 0.00805 0.00805 -1.05517 D3 -0.59489 -0.00002 0.00000 -0.00141 -0.00142 -0.59631 D4 2.45056 0.00001 0.00000 0.00295 0.00296 2.45352 D5 -2.85704 0.00006 0.00000 0.01697 0.01696 -2.84008 D6 0.31801 0.00000 0.00000 0.01598 0.01598 0.33399 D7 -0.06381 0.00001 0.00000 0.02111 0.02111 -0.04270 D8 3.11124 -0.00005 0.00000 0.02012 0.02013 3.13137 D9 2.66863 0.00012 0.00000 0.00003 0.00003 2.66866 D10 -0.35722 0.00008 0.00000 0.00172 0.00173 -0.35549 D11 -0.57423 0.00014 0.00000 0.00486 0.00485 -0.56937 D12 2.68311 0.00010 0.00000 0.00655 0.00655 2.68966 D13 -1.05773 0.00021 0.00000 -0.00407 -0.00407 -1.06180 D14 2.38624 0.00024 0.00000 0.00666 0.00666 2.39291 D15 2.19497 0.00018 0.00000 -0.00285 -0.00286 2.19212 D16 -0.64424 0.00020 0.00000 0.00788 0.00788 -0.63636 D17 -2.97753 -0.00025 0.00000 0.22397 0.22419 -2.75333 D18 -0.86612 -0.00022 0.00000 0.23392 0.23384 -0.63228 D19 1.19025 0.00063 0.00000 0.26163 0.26151 1.45176 D20 0.45308 -0.00027 0.00000 0.23359 0.23380 0.68688 D21 2.56448 -0.00025 0.00000 0.24354 0.24345 2.80793 D22 -1.66233 0.00060 0.00000 0.27125 0.27112 -1.39121 D23 3.13844 0.00006 0.00000 0.01708 0.01708 -3.12767 D24 0.02638 0.00001 0.00000 0.01628 0.01628 0.04265 D25 -2.64443 0.00059 0.00000 0.25968 0.25967 -2.38475 D26 1.57338 0.00008 0.00000 0.25896 0.25897 1.83235 D27 -0.53932 -0.00053 0.00000 0.25315 0.25314 -0.28617 Item Value Threshold Converged? Maximum Force 0.004819 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.521406 0.001800 NO RMS Displacement 0.146679 0.001200 NO Predicted change in Energy=-3.631346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200980 0.454808 -0.438334 2 1 0 0.292885 -0.217502 -1.293623 3 6 0 1.166544 1.464741 -0.176104 4 1 0 0.966701 2.516942 -0.060010 5 6 0 2.346210 0.763996 0.008130 6 1 0 3.360177 1.071256 -0.152215 7 6 0 1.893109 -0.556047 0.321012 8 1 0 1.270408 -0.736332 1.204230 9 6 0 2.536552 -1.757012 -0.266394 10 1 0 1.869262 -2.631528 -0.256523 11 1 0 2.863653 -1.606759 -1.305320 12 1 0 3.435965 -2.036237 0.308752 13 6 0 -1.144469 0.563741 0.124248 14 8 0 -1.625601 1.397841 0.860405 15 8 0 -1.888265 -0.533248 -0.289535 16 6 0 -3.267786 -0.603809 0.150957 17 1 0 -3.390602 -1.649926 0.444867 18 1 0 -3.893649 -0.345896 -0.708728 19 1 0 -3.456998 0.078121 0.990044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091771 0.000000 3 C 1.421634 2.200470 0.000000 4 H 2.232007 3.074575 1.077285 0.000000 5 C 2.212902 2.621839 1.384412 2.231705 0.000000 6 H 3.231470 3.517384 2.228773 2.797720 1.071564 7 C 2.112281 2.298342 2.204224 3.232131 1.430283 8 H 2.293579 2.732033 2.600160 3.503474 2.199770 9 C 3.221274 2.908494 3.502109 4.557819 2.543045 10 H 3.513074 3.063995 4.156886 5.230677 3.439056 11 H 3.477290 2.922160 3.686382 4.706817 2.759235 12 H 4.150731 3.969176 4.200262 5.192754 3.019809 13 C 1.462395 2.164875 2.498559 2.882010 3.498346 14 O 2.431550 3.306018 2.979077 2.969778 4.111376 15 O 2.315889 2.421839 3.651943 4.184157 4.438718 16 C 3.674271 3.861919 4.903993 5.264453 5.779986 17 H 4.255515 4.317668 5.554668 6.050106 6.239292 18 H 4.180936 4.229143 5.400708 5.677999 6.378212 19 H 3.944992 4.400471 4.965859 5.159416 5.925521 6 7 8 9 10 6 H 0.000000 7 C 2.241505 0.000000 8 H 3.078059 1.095597 0.000000 9 C 2.947965 1.483706 2.192634 0.000000 10 H 3.993033 2.154469 2.466616 1.100068 0.000000 11 H 2.957693 2.165850 3.097404 1.099517 1.771705 12 H 3.142411 2.138111 2.679789 1.103496 1.768747 13 C 4.541568 3.243381 2.947572 4.369029 4.408776 14 O 5.098043 4.060781 3.613831 5.342873 5.449533 15 O 5.489939 3.830414 3.499970 4.590984 4.303821 16 C 6.843073 5.163916 4.660702 5.932486 5.537774 17 H 7.303037 5.397176 4.810020 5.970637 5.396449 18 H 7.411884 5.881419 5.520809 6.598060 6.216088 19 H 6.983190 5.428942 4.801830 6.392885 6.104520 11 12 13 14 15 11 H 0.000000 12 H 1.765565 0.000000 13 C 4.777005 5.270133 0.000000 14 O 5.819913 6.141389 1.212080 0.000000 15 O 4.976441 5.564561 1.388464 2.262843 0.000000 16 C 6.381315 6.856896 2.423295 2.684528 1.449858 17 H 6.494668 6.838843 3.169894 3.546377 2.010804 18 H 6.899770 7.590505 3.013184 3.262949 2.057277 19 H 6.932397 7.242071 2.516588 2.261080 2.114714 16 17 18 19 16 C 0.000000 17 H 1.093539 0.000000 18 H 1.094204 1.812273 0.000000 19 H 1.097677 1.813222 1.804516 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.229496 -0.363029 -0.505827 2 1 0 -0.433676 0.401201 -1.258308 3 6 0 -1.084941 -1.484884 -0.330620 4 1 0 -0.787365 -2.519655 -0.365834 5 6 0 -2.306990 -0.928058 0.005736 6 1 0 -3.298520 -1.306809 -0.141454 7 6 0 -1.951465 0.378140 0.467427 8 1 0 -1.291960 0.502297 1.333436 9 6 0 -2.732940 1.577996 0.078807 10 1 0 -2.144970 2.503234 0.170327 11 1 0 -3.111068 1.531302 -0.952588 12 1 0 -3.614870 1.695261 0.731610 13 6 0 1.153341 -0.415181 -0.032918 14 8 0 1.750988 -1.287153 0.560059 15 8 0 1.771108 0.791000 -0.335113 16 6 0 3.164449 0.934864 0.039043 17 1 0 3.214231 1.941811 0.462609 18 1 0 3.754492 0.849090 -0.878440 19 1 0 3.465178 0.172402 0.769186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0819569 0.9232189 0.7538901 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0823867367 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002526 -0.001483 -0.000155 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424830537002E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9986 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 -0.001674320 -0.002569220 -0.000655128 2 1 -0.000235572 -0.000054120 -0.000092852 3 6 0.002008477 0.003197569 0.000493974 4 1 0.000057652 0.000109643 0.000113213 5 6 -0.001412366 -0.002021681 0.000382687 6 1 -0.000085928 -0.000104237 0.000034317 7 6 0.001662854 0.001755594 -0.000711831 8 1 0.000152242 -0.000029284 0.000015105 9 6 -0.000099866 -0.000385206 0.001259908 10 1 0.000026116 -0.000063121 -0.000409387 11 1 -0.000263904 0.000301893 -0.000047088 12 1 0.000074904 -0.000247909 -0.000220683 13 6 0.000168525 0.000187488 -0.000031618 14 8 0.000000489 0.000128065 -0.000167746 15 8 -0.000544520 0.001145355 -0.000792771 16 6 0.000235009 -0.001133166 0.000483969 17 1 -0.001064974 -0.000328782 0.000341407 18 1 0.000983702 0.000122027 -0.000097181 19 1 0.000011476 -0.000010908 0.000101705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197569 RMS 0.000893787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393338 RMS 0.000630128 Search for a saddle point. Step number 30 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06690 -0.00036 0.00067 0.00134 0.01439 Eigenvalues --- 0.01569 0.02193 0.02724 0.02982 0.04499 Eigenvalues --- 0.04558 0.04889 0.05914 0.06031 0.06067 Eigenvalues --- 0.08597 0.08796 0.09291 0.09653 0.10662 Eigenvalues --- 0.11219 0.11363 0.11935 0.12031 0.13082 Eigenvalues --- 0.14066 0.14430 0.14925 0.17301 0.17776 Eigenvalues --- 0.18401 0.21796 0.25865 0.25914 0.25961 Eigenvalues --- 0.26013 0.26369 0.26611 0.27210 0.27748 Eigenvalues --- 0.27893 0.28517 0.32099 0.36039 0.40617 Eigenvalues --- 0.42683 0.49616 0.52989 0.60741 0.90369 Eigenvalues --- 0.92825 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41945 -0.36587 -0.36006 -0.29857 -0.24433 D12 D14 A5 D4 D10 1 0.21449 -0.20287 -0.19854 -0.18495 0.15735 RFO step: Lambda0=1.646070085D-07 Lambda=-5.39302091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09263353 RMS(Int)= 0.03323056 Iteration 2 RMS(Cart)= 0.04486952 RMS(Int)= 0.00235534 Iteration 3 RMS(Cart)= 0.00245107 RMS(Int)= 0.00004248 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00004225 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 0.00009 0.00000 -0.00043 -0.00043 2.06272 R2 2.68650 0.00339 0.00000 0.00878 0.00878 2.69528 R3 2.76353 0.00014 0.00000 -0.00015 -0.00015 2.76337 R4 2.03577 0.00011 0.00000 -0.00085 -0.00085 2.03492 R5 2.61616 0.00049 0.00000 -0.00068 -0.00068 2.61548 R6 2.02496 -0.00012 0.00000 0.00086 0.00086 2.02582 R7 2.70284 -0.00175 0.00000 -0.00417 -0.00417 2.69867 R8 2.07038 -0.00007 0.00000 0.00102 0.00102 2.07140 R9 2.80380 -0.00003 0.00000 -0.00028 -0.00028 2.80351 R10 2.07883 0.00003 0.00000 0.00058 0.00058 2.07941 R11 2.07779 0.00001 0.00000 0.00135 0.00135 2.07914 R12 2.08530 0.00001 0.00000 -0.00122 -0.00122 2.08409 R13 2.29050 -0.00001 0.00000 -0.00031 -0.00031 2.29019 R14 2.62382 0.00035 0.00000 0.00090 0.00090 2.62472 R15 2.73984 0.00016 0.00000 -0.00070 -0.00070 2.73914 R16 2.06649 0.00053 0.00000 0.00141 0.00141 2.06790 R17 2.06775 -0.00046 0.00000 -0.00210 -0.00210 2.06565 R18 2.07431 0.00007 0.00000 0.00101 0.00101 2.07532 A1 2.12327 0.00022 0.00000 -0.00045 -0.00046 2.12281 A2 2.00942 -0.00022 0.00000 -0.00029 -0.00029 2.00913 A3 2.09555 -0.00003 0.00000 -0.00089 -0.00089 2.09466 A4 2.19907 0.00015 0.00000 0.00215 0.00215 2.20121 A5 1.81698 -0.00005 0.00000 -0.00487 -0.00488 1.81211 A6 2.26284 -0.00008 0.00000 0.00320 0.00320 2.26604 A7 2.26693 -0.00058 0.00000 -0.00267 -0.00267 2.26426 A8 1.79910 0.00127 0.00000 0.00607 0.00606 1.80517 A9 2.21072 -0.00068 0.00000 -0.00322 -0.00322 2.20750 A10 2.10398 -0.00025 0.00000 -0.00203 -0.00204 2.10194 A11 2.12123 0.00061 0.00000 0.01055 0.01055 2.13178 A12 2.01800 -0.00031 0.00000 -0.00708 -0.00709 2.01091 A13 1.95720 0.00034 0.00000 0.00109 0.00107 1.95827 A14 1.97413 -0.00080 0.00000 -0.00695 -0.00695 1.96718 A15 1.93044 0.00065 0.00000 0.00730 0.00730 1.93774 A16 1.87294 -0.00009 0.00000 -0.00619 -0.00621 1.86673 A17 1.86353 -0.00016 0.00000 0.00043 0.00041 1.86394 A18 1.85937 0.00005 0.00000 0.00454 0.00455 1.86392 A19 2.27853 -0.00002 0.00000 0.00139 0.00138 2.27991 A20 1.89585 -0.00011 0.00000 -0.00155 -0.00155 1.89430 A21 2.10837 0.00013 0.00000 0.00030 0.00029 2.10866 A22 2.04611 0.00089 0.00000 0.00432 0.00432 2.05043 A23 1.80809 0.00195 0.00000 0.03246 0.03248 1.84057 A24 1.86927 -0.00171 0.00000 -0.02752 -0.02752 1.84175 A25 1.94553 -0.00004 0.00000 -0.00283 -0.00292 1.94261 A26 1.95240 -0.00005 0.00000 -0.00123 -0.00109 1.95131 A27 1.94926 -0.00035 0.00000 -0.00515 -0.00523 1.94403 A28 1.93430 0.00024 0.00000 0.00463 0.00452 1.93882 D1 2.17819 -0.00014 0.00000 -0.01291 -0.01291 2.16528 D2 -1.05517 -0.00001 0.00000 -0.00768 -0.00768 -1.06285 D3 -0.59631 -0.00001 0.00000 -0.00762 -0.00762 -0.60392 D4 2.45352 0.00013 0.00000 -0.00238 -0.00239 2.45114 D5 -2.84008 0.00002 0.00000 0.01372 0.01372 -2.82635 D6 0.33399 0.00002 0.00000 0.00879 0.00879 0.34278 D7 -0.04270 -0.00002 0.00000 0.00874 0.00874 -0.03396 D8 3.13137 -0.00002 0.00000 0.00380 0.00380 3.13517 D9 2.66866 -0.00023 0.00000 0.00359 0.00358 2.67224 D10 -0.35549 -0.00036 0.00000 0.00206 0.00206 -0.35343 D11 -0.56937 -0.00007 0.00000 0.00898 0.00898 -0.56039 D12 2.68966 -0.00020 0.00000 0.00746 0.00746 2.69712 D13 -1.06180 -0.00001 0.00000 -0.00111 -0.00110 -1.06290 D14 2.39291 -0.00011 0.00000 -0.00532 -0.00532 2.38759 D15 2.19212 -0.00014 0.00000 -0.00258 -0.00257 2.18954 D16 -0.63636 -0.00024 0.00000 -0.00679 -0.00680 -0.64316 D17 -2.75333 0.00041 0.00000 0.31829 0.31829 -2.43505 D18 -0.63228 -0.00005 0.00000 0.30584 0.30585 -0.32643 D19 1.45176 -0.00006 0.00000 0.31211 0.31209 1.76386 D20 0.68688 0.00031 0.00000 0.31361 0.31361 1.00049 D21 2.80793 -0.00014 0.00000 0.30116 0.30118 3.10911 D22 -1.39121 -0.00016 0.00000 0.30743 0.30742 -1.08379 D23 -3.12767 -0.00041 0.00000 -0.04455 -0.04455 3.11096 D24 0.04265 -0.00040 0.00000 -0.04895 -0.04895 -0.00629 D25 -2.38475 -0.00037 0.00000 -0.10220 -0.10239 -2.48714 D26 1.83235 -0.00049 0.00000 -0.10426 -0.10404 1.72831 D27 -0.28617 0.00034 0.00000 -0.09042 -0.09046 -0.37663 Item Value Threshold Converged? Maximum Force 0.003393 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.488446 0.001800 NO RMS Displacement 0.130090 0.001200 NO Predicted change in Energy=-4.007341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198283 0.457095 -0.461485 2 1 0 0.289036 -0.226790 -1.307379 3 6 0 1.164745 1.477214 -0.217387 4 1 0 0.965650 2.531557 -0.126321 5 6 0 2.342010 0.776920 -0.019316 6 1 0 3.356605 1.082008 -0.182843 7 6 0 1.893956 -0.537106 0.315319 8 1 0 1.272225 -0.702506 1.202791 9 6 0 2.527284 -1.754437 -0.248541 10 1 0 1.786417 -2.523162 -0.514998 11 1 0 3.114370 -1.546568 -1.155531 12 1 0 3.216730 -2.214824 0.478777 13 6 0 -1.146630 0.574041 0.100559 14 8 0 -1.632063 1.423846 0.815351 15 8 0 -1.886103 -0.535145 -0.289375 16 6 0 -3.247775 -0.635959 0.197149 17 1 0 -3.406919 -1.699387 0.400259 18 1 0 -3.878203 -0.280304 -0.621949 19 1 0 -3.394541 -0.029342 1.100778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091546 0.000000 3 C 1.426280 2.204218 0.000000 4 H 2.237091 3.075903 1.076834 0.000000 5 C 2.212095 2.623212 1.384051 2.232615 0.000000 6 H 3.231587 3.519590 2.227472 2.796615 1.072019 7 C 2.113567 2.303304 2.207489 3.236277 1.428074 8 H 2.295178 2.737503 2.603774 3.509942 2.196971 9 C 3.218768 2.909398 3.507285 4.563264 2.548457 10 H 3.377421 2.853654 4.059317 5.135651 3.383035 11 H 3.605542 3.122080 3.718119 4.723068 2.699281 12 H 4.139356 3.964091 4.280938 5.287876 3.156542 13 C 1.462313 2.164430 2.501852 2.888783 3.496589 14 O 2.432094 3.304725 2.981867 2.976892 4.111987 15 O 2.314914 2.421290 3.655467 4.190911 4.435243 16 C 3.674763 3.865238 4.909957 5.281169 5.769643 17 H 4.288415 4.329510 5.601107 6.107171 6.273621 18 H 4.145750 4.223572 5.355732 5.622732 6.338133 19 H 3.947869 4.405332 4.979394 5.203388 5.900228 6 7 8 9 10 6 H 0.000000 7 C 2.238088 0.000000 8 H 3.073940 1.096136 0.000000 9 C 2.955927 1.483556 2.188172 0.000000 10 H 3.946273 2.155322 2.555383 1.100374 0.000000 11 H 2.813220 2.161440 3.109280 1.100232 1.768468 12 H 3.365472 2.142706 2.567567 1.102852 1.768744 13 C 4.540647 3.244369 2.948788 4.363637 4.309796 14 O 5.099025 4.065486 3.620273 5.341677 5.388386 15 O 5.487487 3.828120 3.497086 4.578900 4.182167 16 C 6.834738 5.144039 4.630999 5.899232 5.423263 17 H 7.336309 5.427466 4.851002 5.969819 5.337325 18 H 7.375036 5.853395 5.480406 6.583523 6.093420 19 H 6.961376 5.370565 4.716171 6.313844 5.972621 11 12 13 14 15 11 H 0.000000 12 H 1.768616 0.000000 13 C 4.922486 5.192276 0.000000 14 O 5.936022 6.071573 1.211916 0.000000 15 O 5.174740 5.426811 1.388943 2.263316 0.000000 16 C 6.567788 6.660477 2.426570 2.689888 1.449490 17 H 6.706046 6.644138 3.219814 3.616213 2.035667 18 H 7.126304 7.435862 2.951849 3.164664 2.035685 19 H 7.053994 6.990860 2.533301 2.302076 2.112759 16 17 18 19 16 C 0.000000 17 H 1.094285 0.000000 18 H 1.093093 1.811302 0.000000 19 H 1.098212 1.811058 1.806848 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231930 -0.371594 -0.509129 2 1 0 -0.435653 0.383786 -1.270293 3 6 0 -1.092145 -1.493363 -0.319551 4 1 0 -0.800923 -2.529512 -0.353531 5 6 0 -2.307230 -0.924639 0.020621 6 1 0 -3.301846 -1.300855 -0.115117 7 6 0 -1.947778 0.383339 0.467143 8 1 0 -1.283487 0.512609 1.329419 9 6 0 -2.716071 1.590230 0.074616 10 1 0 -2.060897 2.445054 -0.150875 11 1 0 -3.343721 1.423954 -0.813595 12 1 0 -3.390647 1.911049 0.885976 13 6 0 1.152837 -0.424521 -0.042246 14 8 0 1.753871 -1.295774 0.548022 15 8 0 1.770173 0.780050 -0.353805 16 6 0 3.148523 0.952046 0.060430 17 1 0 3.232562 1.999300 0.366465 18 1 0 3.749581 0.739048 -0.827384 19 1 0 3.405442 0.272364 0.883895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0508201 0.9281464 0.7552767 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0843595522 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005822 -0.001335 0.001155 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424587468160E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9986 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 0.000197536 0.000028835 -0.000196781 2 1 0.000019306 0.000113047 0.000034089 3 6 -0.000033426 -0.000200230 -0.000294905 4 1 -0.000078148 -0.000046106 0.000237831 5 6 -0.000133740 -0.000294034 -0.000262438 6 1 -0.000005484 0.000011067 0.000014307 7 6 -0.001067597 -0.000231856 0.000463566 8 1 -0.000102665 0.000066015 0.000070632 9 6 0.001886382 0.001239705 -0.000194054 10 1 -0.000525240 0.000299926 0.000408654 11 1 -0.000122636 -0.000477742 -0.000246343 12 1 -0.000298214 -0.000480289 -0.000175201 13 6 -0.000392022 0.000220571 0.000000511 14 8 0.000057278 -0.000397231 0.000164327 15 8 0.001249634 -0.002543809 0.001637632 16 6 -0.000579474 0.002171358 -0.000783831 17 1 0.002193787 0.000575307 -0.000721964 18 1 -0.002352358 0.000064214 0.000271590 19 1 0.000087082 -0.000118748 -0.000427622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543809 RMS 0.000799764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004020563 RMS 0.000787977 Search for a saddle point. Step number 31 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06689 -0.00015 0.00085 0.00134 0.01439 Eigenvalues --- 0.01587 0.02193 0.02724 0.02982 0.04500 Eigenvalues --- 0.04562 0.04889 0.05915 0.06033 0.06067 Eigenvalues --- 0.08600 0.08800 0.09290 0.09652 0.10664 Eigenvalues --- 0.11235 0.11364 0.11937 0.12032 0.13082 Eigenvalues --- 0.14067 0.14446 0.15056 0.17301 0.17778 Eigenvalues --- 0.18403 0.21800 0.25866 0.25915 0.25998 Eigenvalues --- 0.26014 0.26371 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28517 0.32099 0.36039 0.40618 Eigenvalues --- 0.42683 0.49618 0.52991 0.60741 0.90370 Eigenvalues --- 0.92827 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41937 -0.36599 -0.36012 -0.29868 -0.24434 D12 D14 A5 D4 D10 1 0.21460 -0.20280 -0.19864 -0.18509 0.15728 RFO step: Lambda0=4.774395537D-07 Lambda=-3.78677969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11262969 RMS(Int)= 0.02618497 Iteration 2 RMS(Cart)= 0.03444827 RMS(Int)= 0.00134739 Iteration 3 RMS(Cart)= 0.00139500 RMS(Int)= 0.00008044 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00008043 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 -0.00010 0.00000 -0.00022 -0.00022 2.06250 R2 2.69528 -0.00040 0.00000 0.00177 0.00177 2.69705 R3 2.76337 -0.00019 0.00000 -0.00058 -0.00058 2.76279 R4 2.03492 -0.00001 0.00000 -0.00033 -0.00033 2.03459 R5 2.61548 -0.00037 0.00000 0.00023 0.00023 2.61571 R6 2.02582 0.00000 0.00000 0.00042 0.00042 2.02624 R7 2.69867 -0.00023 0.00000 -0.00349 -0.00349 2.69517 R8 2.07140 0.00011 0.00000 0.00085 0.00085 2.07225 R9 2.80351 0.00000 0.00000 -0.00007 -0.00007 2.80344 R10 2.07941 0.00005 0.00000 0.00579 0.00579 2.08520 R11 2.07914 0.00005 0.00000 -0.00340 -0.00340 2.07573 R12 2.08409 -0.00010 0.00000 -0.00193 -0.00193 2.08216 R13 2.29019 -0.00020 0.00000 0.00014 0.00014 2.29033 R14 2.62472 -0.00043 0.00000 -0.00021 -0.00021 2.62451 R15 2.73914 -0.00013 0.00000 0.00125 0.00125 2.74039 R16 2.06790 -0.00101 0.00000 -0.00207 -0.00207 2.06583 R17 2.06565 0.00117 0.00000 0.00294 0.00294 2.06858 R18 2.07532 -0.00043 0.00000 -0.00101 -0.00101 2.07431 A1 2.12281 -0.00006 0.00000 -0.00015 -0.00015 2.12265 A2 2.00913 0.00007 0.00000 0.00074 0.00074 2.00986 A3 2.09466 -0.00001 0.00000 -0.00051 -0.00051 2.09415 A4 2.20121 0.00021 0.00000 0.00094 0.00093 2.20215 A5 1.81211 -0.00045 0.00000 -0.00241 -0.00241 1.80970 A6 2.26604 0.00024 0.00000 0.00114 0.00114 2.26717 A7 2.26426 0.00016 0.00000 -0.00194 -0.00194 2.26232 A8 1.80517 -0.00038 0.00000 0.00254 0.00254 1.80770 A9 2.20750 0.00023 0.00000 -0.00070 -0.00070 2.20680 A10 2.10194 0.00006 0.00000 0.00108 0.00108 2.10302 A11 2.13178 -0.00034 0.00000 0.00089 0.00089 2.13267 A12 2.01091 0.00028 0.00000 -0.00156 -0.00156 2.00935 A13 1.95827 -0.00143 0.00000 -0.02878 -0.02878 1.92949 A14 1.96718 0.00090 0.00000 0.02127 0.02113 1.98831 A15 1.93774 0.00068 0.00000 0.00786 0.00757 1.94531 A16 1.86673 0.00010 0.00000 -0.00115 -0.00102 1.86571 A17 1.86394 -0.00008 0.00000 -0.01236 -0.01250 1.85144 A18 1.86392 -0.00018 0.00000 0.01305 0.01267 1.87660 A19 2.27991 0.00019 0.00000 0.00027 0.00027 2.28018 A20 1.89430 -0.00002 0.00000 -0.00054 -0.00054 1.89376 A21 2.10866 -0.00017 0.00000 0.00018 0.00018 2.10884 A22 2.05043 -0.00128 0.00000 -0.00262 -0.00262 2.04781 A23 1.84057 -0.00402 0.00000 -0.02889 -0.02886 1.81170 A24 1.84175 0.00395 0.00000 0.02238 0.02236 1.86411 A25 1.94261 -0.00011 0.00000 0.00609 0.00603 1.94864 A26 1.95131 0.00012 0.00000 0.00243 0.00253 1.95384 A27 1.94403 0.00074 0.00000 0.00338 0.00336 1.94739 A28 1.93882 -0.00068 0.00000 -0.00534 -0.00544 1.93338 D1 2.16528 -0.00003 0.00000 0.00409 0.00409 2.16937 D2 -1.06285 -0.00008 0.00000 0.00040 0.00040 -1.06245 D3 -0.60392 -0.00003 0.00000 0.00372 0.00372 -0.60020 D4 2.45114 -0.00008 0.00000 0.00002 0.00002 2.45116 D5 -2.82635 -0.00004 0.00000 0.00246 0.00246 -2.82390 D6 0.34278 0.00002 0.00000 0.00593 0.00593 0.34870 D7 -0.03396 -0.00007 0.00000 0.00265 0.00265 -0.03132 D8 3.13517 0.00000 0.00000 0.00611 0.00611 3.14128 D9 2.67224 -0.00012 0.00000 -0.00211 -0.00211 2.67013 D10 -0.35343 -0.00026 0.00000 -0.00119 -0.00119 -0.35462 D11 -0.56039 -0.00017 0.00000 -0.00602 -0.00602 -0.56642 D12 2.69712 -0.00031 0.00000 -0.00510 -0.00510 2.69202 D13 -1.06290 0.00001 0.00000 0.00023 0.00023 -1.06267 D14 2.38759 -0.00006 0.00000 -0.00110 -0.00110 2.38649 D15 2.18954 -0.00012 0.00000 0.00123 0.00123 2.19078 D16 -0.64316 -0.00019 0.00000 -0.00010 -0.00010 -0.64325 D17 -2.43505 -0.00012 0.00000 0.27120 0.27130 -2.16375 D18 -0.32643 -0.00039 0.00000 0.26409 0.26390 -0.06253 D19 1.76386 0.00047 0.00000 0.30084 0.30093 2.06478 D20 1.00049 -0.00016 0.00000 0.26952 0.26963 1.27012 D21 3.10911 -0.00043 0.00000 0.26241 0.26222 -2.91185 D22 -1.08379 0.00044 0.00000 0.29916 0.29925 -0.78454 D23 3.11096 0.00052 0.00000 0.04439 0.04439 -3.12783 D24 -0.00629 0.00057 0.00000 0.04745 0.04745 0.04115 D25 -2.48714 0.00073 0.00000 0.18914 0.18903 -2.29811 D26 1.72831 0.00063 0.00000 0.18944 0.18961 1.91792 D27 -0.37663 -0.00093 0.00000 0.17870 0.17864 -0.19799 Item Value Threshold Converged? Maximum Force 0.004021 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.487172 0.001800 NO RMS Displacement 0.135981 0.001200 NO Predicted change in Energy=-2.901037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196361 0.455608 -0.450676 2 1 0 0.281634 -0.224246 -1.300230 3 6 0 1.160577 1.480643 -0.212896 4 1 0 0.957414 2.533113 -0.111759 5 6 0 2.342275 0.783047 -0.031539 6 1 0 3.353429 1.093407 -0.207441 7 6 0 1.906111 -0.532901 0.303363 8 1 0 1.296059 -0.706121 1.197978 9 6 0 2.537060 -1.745403 -0.273323 10 1 0 1.781089 -2.375176 -0.772798 11 1 0 3.316130 -1.531055 -1.017402 12 1 0 2.990017 -2.375057 0.509234 13 6 0 -1.142295 0.563421 0.127112 14 8 0 -1.624800 1.408966 0.849032 15 8 0 -1.877459 -0.551987 -0.252692 16 6 0 -3.251014 -0.631710 0.205485 17 1 0 -3.333180 -1.644604 0.608417 18 1 0 -3.886833 -0.488436 -0.673980 19 1 0 -3.467499 0.125643 0.969973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091428 0.000000 3 C 1.427217 2.204877 0.000000 4 H 2.238325 3.077690 1.076661 0.000000 5 C 2.210846 2.621156 1.384175 2.233161 0.000000 6 H 3.230021 3.516578 2.226787 2.796926 1.072239 7 C 2.113994 2.303411 2.208325 3.236170 1.426225 8 H 2.297175 2.739034 2.605928 3.510375 2.196338 9 C 3.217883 2.907817 3.507951 4.563670 2.547441 10 H 3.260132 2.674518 3.945359 5.020629 3.292228 11 H 3.741787 3.316008 3.789982 4.785520 2.697292 12 H 4.091285 3.903266 4.328365 5.348574 3.268888 13 C 1.462006 2.164555 2.502023 2.888862 3.495087 14 O 2.432028 3.304724 2.981804 2.975677 4.111553 15 O 2.314125 2.422072 3.655521 4.192161 4.431409 16 C 3.673854 3.861711 4.909096 5.275190 5.774306 17 H 4.241489 4.327497 5.534942 6.031681 6.205951 18 H 4.196851 4.223518 5.437483 5.736949 6.389929 19 H 3.943474 4.396845 4.965309 5.152273 5.932005 6 7 8 9 10 6 H 0.000000 7 C 2.236186 0.000000 8 H 3.073479 1.096587 0.000000 9 C 2.954597 1.483517 2.187444 0.000000 10 H 3.850058 2.137225 2.627728 1.103440 0.000000 11 H 2.746859 2.174600 3.109519 1.098430 1.768819 12 H 3.560328 2.147272 2.475724 1.101830 1.762133 13 C 4.539201 3.244343 2.950265 4.362186 4.241623 14 O 5.098870 4.066440 3.623090 5.341423 5.343234 15 O 5.483754 3.824260 3.492767 4.573034 4.120619 16 C 6.838510 5.159000 4.654724 5.913659 5.414682 17 H 7.271387 5.364616 4.760062 5.936947 5.347639 18 H 7.425718 5.874979 5.514888 6.557964 5.974521 19 H 6.989130 5.454698 4.841003 6.411031 6.069516 11 12 13 14 15 11 H 0.000000 12 H 1.774628 0.000000 13 C 5.057104 5.084946 0.000000 14 O 6.044840 5.977528 1.211993 0.000000 15 O 5.340105 5.253232 1.388832 2.263398 0.000000 16 C 6.740301 6.487064 2.425115 2.687580 1.450150 17 H 6.846130 6.366021 3.147540 3.507243 2.013565 18 H 7.286129 7.228444 3.046415 3.322122 2.054046 19 H 7.260298 6.940123 2.511701 2.248797 2.117149 16 17 18 19 16 C 0.000000 17 H 1.093188 0.000000 18 H 1.094647 1.813229 0.000000 19 H 1.097676 1.811778 1.804305 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231661 -0.368113 -0.506832 2 1 0 -0.434911 0.390024 -1.265206 3 6 0 -1.090028 -1.493809 -0.325274 4 1 0 -0.796205 -2.529043 -0.359290 5 6 0 -2.306736 -0.926840 0.012526 6 1 0 -3.300170 -1.303997 -0.130786 7 6 0 -1.953326 0.378082 0.466838 8 1 0 -1.293387 0.505903 1.333236 9 6 0 -2.721012 1.585886 0.076083 10 1 0 -2.057715 2.330372 -0.396524 11 1 0 -3.534302 1.386078 -0.634682 12 1 0 -3.162628 2.084280 0.953927 13 6 0 1.151073 -0.419936 -0.034792 14 8 0 1.752787 -1.293274 0.551848 15 8 0 1.763832 0.790544 -0.331640 16 6 0 3.157221 0.940504 0.041076 17 1 0 3.188172 1.906792 0.551360 18 1 0 3.734337 0.950347 -0.889027 19 1 0 3.490676 0.126440 0.697581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0610906 0.9273221 0.7548917 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1183101990 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001900 -0.001225 0.000096 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.424370842252E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9986 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 0.000617833 0.001093614 0.000120574 2 1 -0.000079773 0.000288545 0.000104572 3 6 -0.001110171 -0.001191140 -0.000224170 4 1 -0.000077810 -0.000061295 0.000113193 5 6 0.000643771 0.000669297 -0.000668630 6 1 0.000052352 0.000045315 0.000039186 7 6 0.000808122 -0.000389474 0.000544430 8 1 -0.000305866 0.000176989 -0.000317984 9 6 -0.001173949 -0.001081819 0.001445599 10 1 0.000340899 -0.000035400 -0.000385381 11 1 -0.000192817 0.000664788 -0.000016302 12 1 0.000616082 -0.000215428 -0.000504049 13 6 0.000261485 0.000066402 -0.000205398 14 8 0.000009248 0.000114395 -0.000132679 15 8 -0.000982781 0.001298443 -0.000860855 16 6 0.000368404 -0.001071630 0.000371726 17 1 -0.001250837 -0.000475051 0.000421271 18 1 0.001254744 0.000017271 -0.000023308 19 1 0.000201064 0.000086178 0.000178204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445599 RMS 0.000617111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292566 RMS 0.000584139 Search for a saddle point. Step number 32 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06689 -0.00002 0.00097 0.00134 0.01439 Eigenvalues --- 0.01604 0.02193 0.02724 0.02983 0.04505 Eigenvalues --- 0.04565 0.04890 0.05915 0.06031 0.06067 Eigenvalues --- 0.08599 0.08796 0.09290 0.09652 0.10662 Eigenvalues --- 0.11246 0.11363 0.11937 0.12032 0.13093 Eigenvalues --- 0.14067 0.14450 0.15122 0.17301 0.17782 Eigenvalues --- 0.18403 0.21802 0.25868 0.25916 0.26008 Eigenvalues --- 0.26025 0.26371 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28518 0.32101 0.36039 0.40618 Eigenvalues --- 0.42684 0.49620 0.52995 0.60743 0.90371 Eigenvalues --- 0.92837 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41942 -0.36598 -0.36002 -0.29870 -0.24444 D12 D14 A5 D4 D10 1 0.21454 -0.20270 -0.19845 -0.18504 0.15727 RFO step: Lambda0=1.200757672D-05 Lambda=-2.59692825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09041726 RMS(Int)= 0.00726117 Iteration 2 RMS(Cart)= 0.00754732 RMS(Int)= 0.00003907 Iteration 3 RMS(Cart)= 0.00004200 RMS(Int)= 0.00001955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06250 -0.00027 0.00000 -0.00022 -0.00022 2.06228 R2 2.69705 -0.00128 0.00000 -0.00241 -0.00241 2.69464 R3 2.76279 0.00003 0.00000 0.00027 0.00027 2.76306 R4 2.03459 -0.00003 0.00000 0.00030 0.00030 2.03490 R5 2.61571 0.00077 0.00000 -0.00041 -0.00041 2.61530 R6 2.02624 0.00006 0.00000 -0.00039 -0.00039 2.02585 R7 2.69517 0.00096 0.00000 0.00340 0.00340 2.69858 R8 2.07225 -0.00012 0.00000 -0.00088 -0.00088 2.07137 R9 2.80344 0.00016 0.00000 -0.00004 -0.00004 2.80340 R10 2.08520 -0.00004 0.00000 -0.00256 -0.00256 2.08264 R11 2.07573 0.00000 0.00000 0.00229 0.00229 2.07802 R12 2.08216 0.00002 0.00000 0.00007 0.00007 2.08222 R13 2.29033 0.00000 0.00000 -0.00010 -0.00010 2.29023 R14 2.62451 0.00031 0.00000 0.00017 0.00017 2.62468 R15 2.74039 -0.00016 0.00000 -0.00070 -0.00070 2.73969 R16 2.06583 0.00069 0.00000 0.00097 0.00097 2.06680 R17 2.06858 -0.00071 0.00000 -0.00117 -0.00117 2.06741 R18 2.07431 0.00014 0.00000 -0.00005 -0.00005 2.07426 A1 2.12265 -0.00007 0.00000 -0.00089 -0.00089 2.12176 A2 2.00986 -0.00003 0.00000 -0.00048 -0.00048 2.00938 A3 2.09415 0.00007 0.00000 0.00067 0.00067 2.09482 A4 2.20215 -0.00070 0.00000 -0.00090 -0.00090 2.20125 A5 1.80970 0.00132 0.00000 0.00201 0.00201 1.81171 A6 2.26717 -0.00061 0.00000 -0.00110 -0.00110 2.26608 A7 2.26232 -0.00037 0.00000 0.00166 0.00166 2.26398 A8 1.80770 0.00072 0.00000 -0.00245 -0.00245 1.80525 A9 2.20680 -0.00031 0.00000 0.00109 0.00108 2.20789 A10 2.10302 -0.00005 0.00000 -0.00039 -0.00039 2.10263 A11 2.13267 -0.00021 0.00000 -0.00289 -0.00289 2.12978 A12 2.00935 0.00030 0.00000 0.00352 0.00352 2.01287 A13 1.92949 0.00063 0.00000 0.01281 0.01278 1.94227 A14 1.98831 -0.00149 0.00000 -0.01295 -0.01297 1.97534 A15 1.94531 0.00123 0.00000 0.00207 0.00200 1.94730 A16 1.86571 -0.00002 0.00000 -0.00092 -0.00088 1.86483 A17 1.85144 -0.00020 0.00000 0.00678 0.00669 1.85814 A18 1.87660 -0.00013 0.00000 -0.00696 -0.00702 1.86958 A19 2.28018 -0.00013 0.00000 -0.00017 -0.00017 2.28002 A20 1.89376 0.00009 0.00000 0.00083 0.00083 1.89459 A21 2.10884 0.00004 0.00000 -0.00066 -0.00066 2.10818 A22 2.04781 0.00078 0.00000 -0.00045 -0.00045 2.04736 A23 1.81170 0.00229 0.00000 0.00717 0.00718 1.81888 A24 1.86411 -0.00195 0.00000 -0.00301 -0.00301 1.86110 A25 1.94864 -0.00035 0.00000 -0.00460 -0.00460 1.94404 A26 1.95384 -0.00013 0.00000 -0.00114 -0.00114 1.95270 A27 1.94739 -0.00032 0.00000 0.00005 0.00005 1.94744 A28 1.93338 0.00046 0.00000 0.00153 0.00153 1.93491 D1 2.16937 -0.00018 0.00000 -0.00419 -0.00419 2.16518 D2 -1.06245 -0.00004 0.00000 -0.00412 -0.00412 -1.06657 D3 -0.60020 -0.00007 0.00000 -0.00189 -0.00189 -0.60210 D4 2.45116 0.00006 0.00000 -0.00182 -0.00182 2.44934 D5 -2.82390 0.00001 0.00000 -0.01033 -0.01033 -2.83423 D6 0.34870 0.00007 0.00000 -0.01055 -0.01055 0.33815 D7 -0.03132 -0.00011 0.00000 -0.01259 -0.01259 -0.04391 D8 3.14128 -0.00005 0.00000 -0.01281 -0.01281 3.12846 D9 2.67013 -0.00013 0.00000 0.00299 0.00299 2.67313 D10 -0.35462 -0.00053 0.00000 0.00027 0.00027 -0.35435 D11 -0.56642 0.00001 0.00000 0.00310 0.00310 -0.56332 D12 2.69202 -0.00039 0.00000 0.00037 0.00037 2.69239 D13 -1.06267 0.00035 0.00000 0.00013 0.00013 -1.06253 D14 2.38649 0.00015 0.00000 -0.00144 -0.00144 2.38505 D15 2.19078 -0.00002 0.00000 -0.00254 -0.00254 2.18824 D16 -0.64325 -0.00022 0.00000 -0.00411 -0.00411 -0.64736 D17 -2.16375 0.00050 0.00000 -0.17973 -0.17968 -2.34342 D18 -0.06253 -0.00010 0.00000 -0.18052 -0.18056 -0.24309 D19 2.06478 -0.00043 0.00000 -0.19769 -0.19770 1.86708 D20 1.27012 0.00036 0.00000 -0.18065 -0.18060 1.08952 D21 -2.91185 -0.00024 0.00000 -0.18145 -0.18148 -3.09334 D22 -0.78454 -0.00056 0.00000 -0.19862 -0.19863 -0.98317 D23 -3.12783 -0.00049 0.00000 -0.01699 -0.01699 3.13837 D24 0.04115 -0.00043 0.00000 -0.01719 -0.01719 0.02397 D25 -2.29811 -0.00042 0.00000 -0.11814 -0.11813 -2.41624 D26 1.91792 -0.00051 0.00000 -0.11892 -0.11892 1.79901 D27 -0.19799 0.00040 0.00000 -0.11613 -0.11614 -0.31413 Item Value Threshold Converged? Maximum Force 0.002293 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.333602 0.001800 NO RMS Displacement 0.090705 0.001200 NO Predicted change in Energy=-1.565883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197979 0.452331 -0.455073 2 1 0 0.285355 -0.229447 -1.302717 3 6 0 1.161821 1.476127 -0.218092 4 1 0 0.958966 2.529481 -0.124070 5 6 0 2.342513 0.780064 -0.026247 6 1 0 3.355039 1.088868 -0.195618 7 6 0 1.900994 -0.534712 0.313868 8 1 0 1.285262 -0.701076 1.205319 9 6 0 2.534474 -1.749265 -0.255624 10 1 0 1.776722 -2.473400 -0.596263 11 1 0 3.181794 -1.535698 -1.118513 12 1 0 3.152434 -2.272267 0.491839 13 6 0 -1.143196 0.563664 0.116533 14 8 0 -1.624414 1.406697 0.842149 15 8 0 -1.883827 -0.544131 -0.275078 16 6 0 -3.253068 -0.628331 0.193911 17 1 0 -3.378786 -1.679560 0.468315 18 1 0 -3.890817 -0.348057 -0.649665 19 1 0 -3.424168 0.035862 1.050886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091310 0.000000 3 C 1.425942 2.203086 0.000000 4 H 2.236787 3.074840 1.076821 0.000000 5 C 2.211409 2.623049 1.383959 2.232540 0.000000 6 H 3.231025 3.519457 2.227258 2.796721 1.072033 7 C 2.113240 2.305823 2.207449 3.235504 1.428024 8 H 2.295525 2.740892 2.604141 3.508596 2.197342 9 C 3.216522 2.909430 3.505530 4.561491 2.546952 10 H 3.327501 2.785422 4.014957 5.091218 3.351128 11 H 3.646309 3.182701 3.736595 4.738730 2.694474 12 H 4.129029 3.951416 4.303138 5.314831 3.200173 13 C 1.462148 2.164268 2.501533 2.888149 3.495337 14 O 2.432018 3.305243 2.981952 2.977931 4.108928 15 O 2.315005 2.420830 3.655224 4.189435 4.435917 16 C 3.674062 3.862569 4.908130 5.273909 5.774303 17 H 4.265073 4.320337 5.571950 6.073140 6.247208 18 H 4.170940 4.228589 5.389161 5.663644 6.365195 19 H 3.944782 4.401182 4.971516 5.177888 5.913431 6 7 8 9 10 6 H 0.000000 7 C 2.238266 0.000000 8 H 3.074167 1.096124 0.000000 9 C 2.954983 1.483494 2.189425 0.000000 10 H 3.916804 2.145295 2.574560 1.102086 0.000000 11 H 2.787489 2.166596 3.113458 1.099642 1.768123 12 H 3.436695 2.148691 2.542444 1.101865 1.765504 13 C 4.539536 3.242292 2.946596 4.360435 4.272909 14 O 5.096363 4.059144 3.611207 5.334936 5.356482 15 O 5.488052 3.830380 3.501333 4.579750 4.150283 16 C 6.838682 5.156307 4.650234 5.912209 5.415481 17 H 7.310909 5.404683 4.822235 5.957817 5.323793 18 H 7.400901 5.874377 5.509754 6.588097 6.053175 19 H 6.972822 5.406117 4.769242 6.356026 6.004894 11 12 13 14 15 11 H 0.000000 12 H 1.771053 0.000000 13 C 4.963688 5.160987 0.000000 14 O 5.966701 6.039517 1.211938 0.000000 15 O 5.230211 5.379455 1.388922 2.263011 0.000000 16 C 6.629723 6.619799 2.424541 2.685901 1.449780 17 H 6.751291 6.558101 3.186482 3.569672 2.019093 18 H 7.186943 7.390061 2.994615 3.231293 2.051041 19 H 7.128453 6.992259 2.520799 2.271976 2.113581 16 17 18 19 16 C 0.000000 17 H 1.093702 0.000000 18 H 1.094029 1.812445 0.000000 19 H 1.097649 1.812215 1.804724 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232025 -0.366565 -0.508178 2 1 0 -0.433704 0.391269 -1.267105 3 6 0 -1.090735 -1.490787 -0.329149 4 1 0 -0.797133 -2.526140 -0.366390 5 6 0 -2.307502 -0.926001 0.011199 6 1 0 -3.301087 -1.303103 -0.129653 7 6 0 -1.951097 0.378842 0.469034 8 1 0 -1.289719 0.502935 1.334290 9 6 0 -2.719322 1.586521 0.079038 10 1 0 -2.048533 2.406829 -0.223833 11 1 0 -3.406277 1.409850 -0.761255 12 1 0 -3.323526 1.970345 0.916728 13 6 0 1.150616 -0.419431 -0.035540 14 8 0 1.748345 -1.289227 0.560251 15 8 0 1.769729 0.784770 -0.344900 16 6 0 3.157225 0.938967 0.046174 17 1 0 3.216374 1.961942 0.428546 18 1 0 3.754689 0.807523 -0.860830 19 1 0 3.441376 0.204940 0.811221 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0635904 0.9266178 0.7554535 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1184870510 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000842 0.000976 0.000160 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.425889126866E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9986 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 0.000070293 -0.000229128 -0.000065678 2 1 -0.000000280 0.000032579 -0.000012633 3 6 0.000098272 0.000123075 0.000024752 4 1 -0.000036616 -0.000009655 0.000097859 5 6 -0.000076375 -0.000010910 -0.000134970 6 1 0.000016911 -0.000039867 0.000006690 7 6 -0.000010303 0.000155660 0.000153514 8 1 -0.000026628 -0.000012532 -0.000011203 9 6 0.000025802 0.000033014 -0.000037324 10 1 -0.000029517 0.000007564 0.000079140 11 1 -0.000041867 -0.000009417 -0.000012761 12 1 0.000007010 -0.000049110 -0.000034369 13 6 0.000048527 0.000088643 -0.000151917 14 8 0.000034439 0.000010672 0.000017025 15 8 -0.000104271 -0.000031055 0.000125053 16 6 0.000002156 -0.000038237 -0.000093592 17 1 0.000002856 -0.000045344 -0.000048083 18 1 0.000031881 0.000015366 0.000041247 19 1 -0.000012292 0.000008681 0.000057251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229128 RMS 0.000069306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316326 RMS 0.000092190 Search for a saddle point. Step number 33 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 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 --- -0.06693 0.00011 0.00093 0.00133 0.01439 Eigenvalues --- 0.01608 0.02193 0.02723 0.02982 0.04507 Eigenvalues --- 0.04564 0.04889 0.05915 0.06032 0.06067 Eigenvalues --- 0.08602 0.08797 0.09290 0.09652 0.10665 Eigenvalues --- 0.11247 0.11365 0.11937 0.12031 0.13096 Eigenvalues --- 0.14068 0.14452 0.15123 0.17302 0.17778 Eigenvalues --- 0.18402 0.21803 0.25868 0.25916 0.26008 Eigenvalues --- 0.26026 0.26372 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28518 0.32103 0.36040 0.40618 Eigenvalues --- 0.42684 0.49620 0.52996 0.60743 0.90371 Eigenvalues --- 0.92837 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41935 -0.36582 -0.36006 -0.29864 -0.24437 D12 D14 A5 D4 D10 1 0.21431 -0.20289 -0.19850 -0.18508 0.15715 RFO step: Lambda0=4.053108345D-07 Lambda=-6.30293939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08836214 RMS(Int)= 0.00876317 Iteration 2 RMS(Cart)= 0.00989953 RMS(Int)= 0.00010182 Iteration 3 RMS(Cart)= 0.00012377 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06228 -0.00001 0.00000 0.00027 0.00027 2.06254 R2 2.69464 0.00011 0.00000 0.00029 0.00029 2.69493 R3 2.76306 -0.00002 0.00000 0.00000 0.00000 2.76305 R4 2.03490 0.00001 0.00000 -0.00003 -0.00003 2.03487 R5 2.61530 -0.00015 0.00000 0.00090 0.00090 2.61620 R6 2.02585 0.00000 0.00000 0.00002 0.00002 2.02587 R7 2.69858 -0.00006 0.00000 -0.00187 -0.00187 2.69670 R8 2.07137 0.00001 0.00000 0.00039 0.00039 2.07177 R9 2.80340 0.00000 0.00000 0.00030 0.00030 2.80370 R10 2.08264 -0.00001 0.00000 -0.00152 -0.00152 2.08112 R11 2.07802 -0.00002 0.00000 -0.00046 -0.00046 2.07756 R12 2.08222 0.00000 0.00000 0.00148 0.00148 2.08371 R13 2.29023 0.00000 0.00000 -0.00003 -0.00003 2.29020 R14 2.62468 0.00009 0.00000 -0.00001 -0.00001 2.62468 R15 2.73969 -0.00003 0.00000 -0.00007 -0.00007 2.73961 R16 2.06680 0.00003 0.00000 -0.00001 -0.00001 2.06678 R17 2.06741 -0.00005 0.00000 0.00004 0.00004 2.06746 R18 2.07426 0.00005 0.00000 -0.00052 -0.00052 2.07373 A1 2.12176 -0.00004 0.00000 0.00126 0.00126 2.12302 A2 2.00938 0.00000 0.00000 0.00016 0.00016 2.00954 A3 2.09482 0.00003 0.00000 -0.00035 -0.00035 2.09447 A4 2.20125 0.00015 0.00000 0.00018 0.00018 2.20143 A5 1.81171 -0.00032 0.00000 -0.00056 -0.00056 1.81114 A6 2.26608 0.00017 0.00000 0.00017 0.00017 2.26624 A7 2.26398 0.00017 0.00000 -0.00030 -0.00030 2.26369 A8 1.80525 -0.00029 0.00000 0.00040 0.00040 1.80565 A9 2.20789 0.00012 0.00000 -0.00038 -0.00038 2.20751 A10 2.10263 -0.00006 0.00000 0.00029 0.00029 2.10292 A11 2.12978 0.00012 0.00000 0.00022 0.00022 2.13001 A12 2.01287 -0.00004 0.00000 -0.00073 -0.00073 2.01214 A13 1.94227 -0.00010 0.00000 0.00584 0.00584 1.94811 A14 1.97534 0.00001 0.00000 -0.00020 -0.00022 1.97512 A15 1.94730 0.00010 0.00000 -0.00726 -0.00727 1.94003 A16 1.86483 0.00003 0.00000 0.00428 0.00426 1.86909 A17 1.85814 -0.00003 0.00000 0.00130 0.00131 1.85945 A18 1.86958 -0.00001 0.00000 -0.00374 -0.00376 1.86581 A19 2.28002 -0.00003 0.00000 -0.00003 -0.00003 2.27999 A20 1.89459 -0.00002 0.00000 0.00028 0.00028 1.89487 A21 2.10818 0.00005 0.00000 -0.00027 -0.00027 2.10791 A22 2.04736 0.00026 0.00000 -0.00156 -0.00156 2.04580 A23 1.81888 -0.00004 0.00000 -0.00848 -0.00848 1.81040 A24 1.86110 -0.00001 0.00000 0.00877 0.00878 1.86987 A25 1.94404 0.00003 0.00000 -0.00136 -0.00137 1.94267 A26 1.95270 0.00000 0.00000 0.00041 0.00042 1.95312 A27 1.94744 0.00002 0.00000 0.00270 0.00269 1.95014 A28 1.93491 0.00000 0.00000 -0.00210 -0.00210 1.93280 D1 2.16518 -0.00005 0.00000 0.00862 0.00862 2.17380 D2 -1.06657 0.00000 0.00000 0.00631 0.00631 -1.06025 D3 -0.60210 -0.00004 0.00000 0.00523 0.00523 -0.59686 D4 2.44934 0.00001 0.00000 0.00292 0.00292 2.45227 D5 -2.83423 -0.00002 0.00000 0.00031 0.00031 -2.83392 D6 0.33815 0.00003 0.00000 0.00120 0.00121 0.33936 D7 -0.04391 -0.00004 0.00000 0.00373 0.00373 -0.04018 D8 3.12846 0.00001 0.00000 0.00462 0.00462 3.13309 D9 2.67313 -0.00014 0.00000 -0.00552 -0.00552 2.66761 D10 -0.35435 -0.00021 0.00000 -0.00295 -0.00295 -0.35730 D11 -0.56332 -0.00009 0.00000 -0.00795 -0.00795 -0.57127 D12 2.69239 -0.00016 0.00000 -0.00538 -0.00538 2.68701 D13 -1.06253 -0.00001 0.00000 0.00158 0.00158 -1.06095 D14 2.38505 -0.00006 0.00000 0.00257 0.00257 2.38762 D15 2.18824 -0.00008 0.00000 0.00404 0.00404 2.19228 D16 -0.64736 -0.00013 0.00000 0.00502 0.00502 -0.64234 D17 -2.34342 -0.00002 0.00000 -0.21519 -0.21520 -2.55862 D18 -0.24309 -0.00004 0.00000 -0.20555 -0.20555 -0.44864 D19 1.86708 0.00003 0.00000 -0.21591 -0.21589 1.65119 D20 1.08952 -0.00006 0.00000 -0.21440 -0.21441 0.87510 D21 -3.09334 -0.00008 0.00000 -0.20477 -0.20477 2.98508 D22 -0.98317 -0.00002 0.00000 -0.21512 -0.21511 -1.19828 D23 3.13837 -0.00008 0.00000 0.00484 0.00484 -3.13998 D24 0.02397 -0.00003 0.00000 0.00563 0.00563 0.02959 D25 -2.41624 -0.00009 0.00000 -0.11102 -0.11104 -2.52728 D26 1.79901 -0.00006 0.00000 -0.11139 -0.11138 1.68763 D27 -0.31413 -0.00007 0.00000 -0.11361 -0.11361 -0.42773 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.391853 0.001800 NO RMS Displacement 0.092718 0.001200 NO Predicted change in Energy=-4.101030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199308 0.451927 -0.454921 2 1 0 0.291007 -0.231779 -1.300736 3 6 0 1.163237 1.474348 -0.211519 4 1 0 0.960823 2.527360 -0.112990 5 6 0 2.342749 0.775860 -0.017797 6 1 0 3.355935 1.082553 -0.187133 7 6 0 1.899133 -0.537614 0.320464 8 1 0 1.280210 -0.703832 1.209985 9 6 0 2.533926 -1.753062 -0.246063 10 1 0 1.802411 -2.563805 -0.388904 11 1 0 3.014626 -1.576496 -1.218906 12 1 0 3.311594 -2.147298 0.428953 13 6 0 -1.144727 0.564821 0.109610 14 8 0 -1.629471 1.409707 0.830683 15 8 0 -1.883450 -0.544298 -0.281846 16 6 0 -3.256556 -0.621901 0.176748 17 1 0 -3.414410 -1.691191 0.343688 18 1 0 -3.887952 -0.237096 -0.629609 19 1 0 -3.403317 -0.041053 1.096150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091451 0.000000 3 C 1.426096 2.204098 0.000000 4 H 2.237017 3.077701 1.076807 0.000000 5 C 2.211414 2.621243 1.384436 2.233055 0.000000 6 H 3.230123 3.515874 2.227560 2.798129 1.072046 7 C 2.114195 2.303888 2.207383 3.234559 1.427035 8 H 2.296964 2.739540 2.603617 3.506119 2.196799 9 C 3.218080 2.908148 3.506587 4.562277 2.546389 10 H 3.415983 2.924744 4.092272 5.167626 3.403387 11 H 3.553054 3.038596 3.708115 4.720466 2.725373 12 H 4.150124 3.973032 4.259338 5.260442 3.111767 13 C 1.462146 2.164481 2.501412 2.886945 3.496177 14 O 2.431986 3.305398 2.981540 2.974776 4.110987 15 O 2.315232 2.421584 3.655432 4.189688 4.435459 16 C 3.673568 3.862687 4.907095 5.271439 5.774408 17 H 4.276644 4.308610 5.593187 6.094865 6.273905 18 H 4.148609 4.232509 5.349612 5.605330 6.342084 19 H 3.953195 4.407887 4.985965 5.206196 5.909779 6 7 8 9 10 6 H 0.000000 7 C 2.237156 0.000000 8 H 3.074369 1.096331 0.000000 9 C 2.952944 1.483654 2.189238 0.000000 10 H 3.968636 2.148956 2.507717 1.101282 0.000000 11 H 2.872558 2.166394 3.109543 1.099396 1.770070 12 H 3.288383 2.144271 2.611537 1.102649 1.766352 13 C 4.540051 3.244211 2.949682 4.362519 4.326944 14 O 5.098750 4.062441 3.616235 5.338198 5.390177 15 O 5.486964 3.830243 3.501394 4.579913 4.204218 16 C 6.838319 5.158380 4.653658 5.915063 5.448312 17 H 7.335734 5.437372 4.874916 5.977820 5.339791 18 H 7.376392 5.872249 5.505620 6.609522 6.152378 19 H 6.971140 5.381843 4.731559 6.323239 5.972375 11 12 13 14 15 11 H 0.000000 12 H 1.769023 0.000000 13 C 4.863169 5.226506 0.000000 14 O 5.889471 6.101458 1.211922 0.000000 15 O 5.092609 5.483004 1.388919 2.262822 0.000000 16 C 6.495139 6.747669 2.423353 2.683741 1.449741 17 H 6.617202 6.741990 3.208714 3.610919 2.012583 18 H 7.055980 7.523489 2.952084 3.153593 2.057508 19 H 6.993358 7.069048 2.538025 2.306882 2.112374 16 17 18 19 16 C 0.000000 17 H 1.093695 0.000000 18 H 1.094051 1.812717 0.000000 19 H 1.097371 1.813636 1.803205 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231102 -0.366723 -0.507820 2 1 0 -0.434508 0.392494 -1.265105 3 6 0 -1.088869 -1.491560 -0.326914 4 1 0 -0.793809 -2.526667 -0.358657 5 6 0 -2.306963 -0.926326 0.009862 6 1 0 -3.300155 -1.302727 -0.135653 7 6 0 -1.952537 0.377906 0.467890 8 1 0 -1.292467 0.502884 1.334280 9 6 0 -2.721745 1.585135 0.077832 10 1 0 -2.070935 2.468784 -0.014003 11 1 0 -3.248979 1.471206 -0.880143 12 1 0 -3.483423 1.833660 0.835405 13 6 0 1.151819 -0.418398 -0.035877 14 8 0 1.751241 -1.288657 0.557502 15 8 0 1.768734 0.787931 -0.341297 16 6 0 3.157812 0.938820 0.045283 17 1 0 3.237079 1.993958 0.321996 18 1 0 3.764634 0.700565 -0.833323 19 1 0 3.412274 0.278525 0.884022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0664856 0.9260607 0.7549520 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.0945863425 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000221 0.000929 -0.000483 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426171207265E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9986 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 0.000295648 0.000286788 0.000101851 2 1 0.000018566 0.000047576 0.000040116 3 6 -0.000265739 -0.000428607 -0.000006987 4 1 -0.000016132 -0.000030261 0.000006240 5 6 0.000200246 0.000365258 -0.000243382 6 1 0.000015355 0.000010044 -0.000008178 7 6 -0.000103055 -0.000316498 0.000125516 8 1 0.000007955 0.000085169 -0.000081093 9 6 -0.000194332 -0.000193856 0.000420539 10 1 0.000071300 -0.000010463 -0.000183036 11 1 -0.000012195 0.000148177 -0.000010893 12 1 0.000073242 0.000011075 -0.000094435 13 6 -0.000049681 0.000145127 -0.000108353 14 8 -0.000023247 -0.000085898 -0.000036489 15 8 -0.000117939 0.000118919 0.000116333 16 6 0.000051062 -0.000019035 -0.000044229 17 1 -0.000171274 -0.000104143 0.000019259 18 1 0.000064338 0.000007121 0.000037424 19 1 0.000155881 -0.000036492 -0.000050202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428607 RMS 0.000151383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421963 RMS 0.000112891 Search for a saddle point. Step number 34 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 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 --- -0.06683 0.00017 0.00040 0.00133 0.01439 Eigenvalues --- 0.01626 0.02192 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05915 0.06032 0.06067 Eigenvalues --- 0.08599 0.08794 0.09289 0.09651 0.10664 Eigenvalues --- 0.11248 0.11365 0.11936 0.12031 0.13089 Eigenvalues --- 0.14068 0.14453 0.15062 0.17275 0.17770 Eigenvalues --- 0.18399 0.21805 0.25863 0.25915 0.26008 Eigenvalues --- 0.26023 0.26372 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28517 0.32091 0.36039 0.40617 Eigenvalues --- 0.42683 0.49620 0.52991 0.60736 0.90368 Eigenvalues --- 0.92797 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41965 0.36606 0.36070 0.29879 0.24422 D12 D14 A5 D4 D10 1 -0.21398 0.20330 0.19852 0.18527 -0.15732 RFO step: Lambda0=1.544745584D-07 Lambda=-4.75056078D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07389076 RMS(Int)= 0.00613756 Iteration 2 RMS(Cart)= 0.00651179 RMS(Int)= 0.00002577 Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06254 -0.00006 0.00000 0.00008 0.00008 2.06263 R2 2.69493 -0.00042 0.00000 -0.00285 -0.00285 2.69209 R3 2.76305 0.00006 0.00000 -0.00004 -0.00004 2.76301 R4 2.03487 -0.00003 0.00000 0.00024 0.00024 2.03511 R5 2.61620 -0.00001 0.00000 -0.00029 -0.00029 2.61591 R6 2.02587 0.00002 0.00000 -0.00024 -0.00024 2.02563 R7 2.69670 0.00035 0.00000 0.00266 0.00266 2.69936 R8 2.07177 -0.00008 0.00000 -0.00035 -0.00035 2.07142 R9 2.80370 -0.00004 0.00000 -0.00007 -0.00007 2.80363 R10 2.08112 -0.00002 0.00000 -0.00022 -0.00022 2.08090 R11 2.07756 0.00003 0.00000 0.00055 0.00055 2.07811 R12 2.08371 -0.00001 0.00000 -0.00025 -0.00025 2.08346 R13 2.29020 -0.00007 0.00000 -0.00017 -0.00017 2.29003 R14 2.62468 0.00001 0.00000 0.00059 0.00059 2.62527 R15 2.73961 -0.00010 0.00000 0.00006 0.00006 2.73968 R16 2.06678 0.00013 0.00000 0.00025 0.00025 2.06703 R17 2.06746 -0.00006 0.00000 -0.00003 -0.00003 2.06742 R18 2.07373 -0.00008 0.00000 -0.00138 -0.00138 2.07236 A1 2.12302 -0.00004 0.00000 -0.00120 -0.00120 2.12182 A2 2.00954 0.00001 0.00000 -0.00016 -0.00016 2.00938 A3 2.09447 0.00001 0.00000 0.00090 0.00090 2.09538 A4 2.20143 -0.00009 0.00000 -0.00081 -0.00081 2.20062 A5 1.81114 0.00014 0.00000 0.00178 0.00178 1.81292 A6 2.26624 -0.00005 0.00000 -0.00097 -0.00097 2.26528 A7 2.26369 0.00004 0.00000 0.00166 0.00166 2.26534 A8 1.80565 -0.00009 0.00000 -0.00240 -0.00240 1.80325 A9 2.20751 0.00005 0.00000 0.00085 0.00085 2.20835 A10 2.10292 0.00000 0.00000 0.00003 0.00003 2.10295 A11 2.13001 -0.00013 0.00000 -0.00101 -0.00101 2.12899 A12 2.01214 0.00013 0.00000 0.00095 0.00095 2.01309 A13 1.94811 0.00023 0.00000 0.00047 0.00047 1.94858 A14 1.97512 -0.00032 0.00000 -0.00165 -0.00165 1.97347 A15 1.94003 0.00013 0.00000 0.00149 0.00148 1.94152 A16 1.86909 -0.00004 0.00000 -0.00092 -0.00092 1.86817 A17 1.85945 -0.00001 0.00000 0.00152 0.00152 1.86097 A18 1.86581 0.00000 0.00000 -0.00085 -0.00085 1.86496 A19 2.27999 0.00002 0.00000 0.00072 0.00072 2.28070 A20 1.89487 0.00010 0.00000 0.00139 0.00139 1.89626 A21 2.10791 -0.00012 0.00000 -0.00212 -0.00212 2.10579 A22 2.04580 -0.00012 0.00000 -0.00588 -0.00588 2.03992 A23 1.81040 0.00029 0.00000 -0.00643 -0.00643 1.80397 A24 1.86987 -0.00005 0.00000 0.01128 0.01129 1.88116 A25 1.94267 -0.00026 0.00000 -0.00634 -0.00634 1.93633 A26 1.95312 -0.00004 0.00000 0.00018 0.00019 1.95331 A27 1.95014 0.00000 0.00000 0.00326 0.00324 1.95338 A28 1.93280 0.00006 0.00000 -0.00197 -0.00196 1.93085 D1 2.17380 -0.00001 0.00000 -0.00217 -0.00217 2.17163 D2 -1.06025 0.00002 0.00000 -0.00215 -0.00215 -1.06240 D3 -0.59686 0.00001 0.00000 -0.00069 -0.00069 -0.59755 D4 2.45227 0.00003 0.00000 -0.00067 -0.00067 2.45160 D5 -2.83392 -0.00002 0.00000 -0.00353 -0.00353 -2.83745 D6 0.33936 0.00003 0.00000 -0.00326 -0.00326 0.33610 D7 -0.04018 -0.00005 0.00000 -0.00515 -0.00515 -0.04534 D8 3.13309 0.00001 0.00000 -0.00488 -0.00488 3.12821 D9 2.66761 0.00000 0.00000 0.00118 0.00118 2.66879 D10 -0.35730 -0.00005 0.00000 0.00022 0.00022 -0.35708 D11 -0.57127 0.00002 0.00000 0.00123 0.00123 -0.57004 D12 2.68701 -0.00003 0.00000 0.00026 0.00026 2.68728 D13 -1.06095 0.00007 0.00000 -0.00094 -0.00094 -1.06190 D14 2.38762 0.00004 0.00000 -0.00099 -0.00099 2.38663 D15 2.19228 0.00003 0.00000 -0.00195 -0.00195 2.19033 D16 -0.64234 0.00000 0.00000 -0.00199 -0.00199 -0.64433 D17 -2.55862 0.00014 0.00000 0.01302 0.01303 -2.54560 D18 -0.44864 0.00004 0.00000 0.01099 0.01099 -0.43766 D19 1.65119 -0.00009 0.00000 0.00981 0.00981 1.66099 D20 0.87510 0.00013 0.00000 0.01311 0.01311 0.88822 D21 2.98508 0.00002 0.00000 0.01108 0.01108 2.99616 D22 -1.19828 -0.00011 0.00000 0.00990 0.00989 -1.18838 D23 -3.13998 -0.00011 0.00000 0.00441 0.00441 -3.13557 D24 0.02959 -0.00006 0.00000 0.00460 0.00459 0.03419 D25 -2.52728 -0.00006 0.00000 -0.19152 -0.19154 -2.71882 D26 1.68763 -0.00013 0.00000 -0.19364 -0.19364 1.49399 D27 -0.42773 -0.00002 0.00000 -0.19469 -0.19467 -0.62240 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.322520 0.001800 NO RMS Displacement 0.074903 0.001200 NO Predicted change in Energy=-2.635703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197748 0.441387 -0.464574 2 1 0 0.291108 -0.254349 -1.300394 3 6 0 1.157098 1.470271 -0.239850 4 1 0 0.949982 2.524003 -0.159004 5 6 0 2.340494 0.781769 -0.035477 6 1 0 3.352316 1.089786 -0.209698 7 6 0 1.900765 -0.528462 0.325603 8 1 0 1.283497 -0.681614 1.218388 9 6 0 2.539402 -1.750451 -0.222127 10 1 0 1.808743 -2.562053 -0.363560 11 1 0 3.027365 -1.583312 -1.193349 12 1 0 3.312674 -2.137766 0.461674 13 6 0 -1.146109 0.557229 0.099721 14 8 0 -1.633205 1.408535 0.811443 15 8 0 -1.883835 -0.557945 -0.277261 16 6 0 -3.256915 -0.621935 0.183611 17 1 0 -3.477409 -1.693254 0.173017 18 1 0 -3.875253 -0.070671 -0.531005 19 1 0 -3.353389 -0.194018 1.188701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091494 0.000000 3 C 1.424590 2.202047 0.000000 4 H 2.235289 3.075082 1.076932 0.000000 5 C 2.211639 2.621744 1.384279 2.232523 0.000000 6 H 3.230585 3.516719 2.228151 2.798349 1.071919 7 C 2.113114 2.304344 2.206289 3.233632 1.428442 8 H 2.296159 2.740740 2.602507 3.504913 2.197933 9 C 3.216563 2.907887 3.504872 4.560833 2.546869 10 H 3.409715 2.916568 4.086512 5.162100 3.401697 11 H 3.554890 3.043797 3.705594 4.717565 2.721409 12 H 4.148822 3.972657 4.261053 5.263045 3.117047 13 C 1.462122 2.164388 2.500744 2.885955 3.496441 14 O 2.432280 3.305756 2.982418 2.976389 4.111009 15 O 2.316622 2.422674 3.655453 4.188425 4.438271 16 C 3.672261 3.863400 4.903077 5.264247 5.774892 17 H 4.297673 4.294544 5.626456 6.123502 6.325915 18 H 4.105601 4.240786 5.271038 5.491231 6.293467 19 H 3.968328 4.413795 5.015486 5.265258 5.905173 6 7 8 9 10 6 H 0.000000 7 C 2.238811 0.000000 8 H 3.075272 1.096148 0.000000 9 C 2.954307 1.483618 2.189702 0.000000 10 H 3.967646 2.149164 2.512866 1.101165 0.000000 11 H 2.866813 2.165445 3.109760 1.099688 1.769611 12 H 3.296878 2.145195 2.609704 1.102518 1.767155 13 C 4.540395 3.242405 2.947734 4.360271 4.321539 14 O 5.098995 4.059180 3.611299 5.334615 5.384534 15 O 5.489704 3.832428 3.504890 4.581499 4.202264 16 C 6.838612 5.160481 4.657217 5.919077 5.452004 17 H 7.384912 5.504977 4.978197 6.030044 5.383877 18 H 7.327186 5.857110 5.481454 6.638138 6.208288 19 H 6.969228 5.335065 4.662547 6.256030 5.887674 11 12 13 14 15 11 H 0.000000 12 H 1.768593 0.000000 13 C 4.865370 5.222523 0.000000 14 O 5.889928 6.095925 1.211831 0.000000 15 O 5.100046 5.481383 1.389232 2.261667 0.000000 16 C 6.504801 6.747930 2.419291 2.674588 1.449775 17 H 6.647640 6.810736 3.241142 3.664665 2.007774 18 H 7.097388 7.544838 2.870593 3.002832 2.065810 19 H 6.951137 6.981627 2.573389 2.381078 2.107386 16 17 18 19 16 C 0.000000 17 H 1.093825 0.000000 18 H 1.094034 1.812927 0.000000 19 H 1.096643 1.815132 1.801373 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231724 -0.364620 -0.507577 2 1 0 -0.435371 0.394452 -1.265005 3 6 0 -1.087643 -1.489476 -0.329930 4 1 0 -0.790738 -2.524112 -0.363991 5 6 0 -2.307333 -0.928457 0.007477 6 1 0 -3.299929 -1.306045 -0.138094 7 6 0 -1.953079 0.376186 0.468843 8 1 0 -1.293683 0.499520 1.335748 9 6 0 -2.723137 1.583196 0.079920 10 1 0 -2.071599 2.464924 -0.023122 11 1 0 -3.257881 1.464483 -0.873637 12 1 0 -3.479333 1.836964 0.841046 13 6 0 1.150876 -0.414524 -0.034577 14 8 0 1.750718 -1.282171 0.562006 15 8 0 1.769478 0.790664 -0.342505 16 6 0 3.159812 0.931223 0.043581 17 1 0 3.291326 2.014068 0.124845 18 1 0 3.773244 0.504178 -0.755320 19 1 0 3.355765 0.422465 0.995103 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0757720 0.9253096 0.7553049 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1234923128 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003060 0.000142 0.000207 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426497014325E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9986 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 -0.000355599 -0.000965113 -0.000117345 2 1 -0.000047639 -0.000054257 0.000000728 3 6 0.000742034 0.000978898 0.000210638 4 1 0.000025550 0.000040036 0.000012961 5 6 -0.000320149 -0.000479855 0.000066490 6 1 -0.000044778 -0.000024977 0.000017531 7 6 0.000123512 0.000380787 -0.000145371 8 1 0.000085902 0.000066942 -0.000004257 9 6 -0.000098091 0.000012884 0.000063572 10 1 0.000046380 -0.000053145 -0.000058068 11 1 -0.000018644 0.000056084 0.000016757 12 1 -0.000026785 -0.000002577 -0.000002973 13 6 -0.000133681 0.000150179 0.000002527 14 8 0.000033416 -0.000078112 -0.000062461 15 8 -0.000020219 -0.000073963 0.000172711 16 6 -0.000015934 0.000151470 -0.000102292 17 1 0.000044530 -0.000045983 -0.000008541 18 1 -0.000196976 -0.000000582 0.000085426 19 1 0.000177171 -0.000058714 -0.000148031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978898 RMS 0.000244968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078962 RMS 0.000175905 Search for a saddle point. Step number 35 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 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 --- -0.06683 0.00014 0.00036 0.00132 0.01439 Eigenvalues --- 0.01638 0.02192 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04886 0.05916 0.06033 0.06068 Eigenvalues --- 0.08600 0.08794 0.09290 0.09652 0.10664 Eigenvalues --- 0.11251 0.11367 0.11937 0.12030 0.13089 Eigenvalues --- 0.14069 0.14456 0.15054 0.17274 0.17775 Eigenvalues --- 0.18399 0.21806 0.25863 0.25915 0.26008 Eigenvalues --- 0.26024 0.26372 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28517 0.32091 0.36039 0.40618 Eigenvalues --- 0.42683 0.49621 0.52994 0.60736 0.90368 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41944 0.36602 0.36064 0.29874 0.24409 D12 D14 A5 D4 D10 1 -0.21381 0.20332 0.19852 0.18529 -0.15730 RFO step: Lambda0=1.236340537D-06 Lambda=-3.60929883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07639070 RMS(Int)= 0.00772919 Iteration 2 RMS(Cart)= 0.01045313 RMS(Int)= 0.00010098 Iteration 3 RMS(Cart)= 0.00014325 RMS(Int)= 0.00001311 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00003 0.00000 -0.00032 -0.00032 2.06231 R2 2.69209 0.00108 0.00000 0.00339 0.00339 2.69547 R3 2.76301 0.00008 0.00000 0.00001 0.00001 2.76302 R4 2.03511 0.00004 0.00000 -0.00034 -0.00034 2.03477 R5 2.61591 -0.00020 0.00000 0.00035 0.00035 2.61626 R6 2.02563 -0.00005 0.00000 0.00014 0.00014 2.02578 R7 2.69936 -0.00049 0.00000 -0.00242 -0.00242 2.69694 R8 2.07142 -0.00006 0.00000 -0.00003 -0.00003 2.07139 R9 2.80363 -0.00006 0.00000 -0.00012 -0.00012 2.80351 R10 2.08090 0.00002 0.00000 0.00004 0.00004 2.08094 R11 2.07811 -0.00001 0.00000 0.00004 0.00004 2.07815 R12 2.08346 -0.00002 0.00000 -0.00013 -0.00013 2.08333 R13 2.29003 -0.00010 0.00000 -0.00038 -0.00038 2.28965 R14 2.62527 0.00003 0.00000 0.00079 0.00079 2.62606 R15 2.73968 -0.00007 0.00000 -0.00016 -0.00016 2.73952 R16 2.06703 0.00004 0.00000 0.00053 0.00053 2.06756 R17 2.06742 0.00006 0.00000 -0.00012 -0.00012 2.06730 R18 2.07236 -0.00017 0.00000 -0.00223 -0.00223 2.07013 A1 2.12182 0.00008 0.00000 0.00114 0.00114 2.12296 A2 2.00938 -0.00005 0.00000 -0.00012 -0.00012 2.00926 A3 2.09538 -0.00002 0.00000 -0.00073 -0.00073 2.09465 A4 2.20062 0.00026 0.00000 0.00091 0.00091 2.20153 A5 1.81292 -0.00046 0.00000 -0.00210 -0.00210 1.81083 A6 2.26528 0.00019 0.00000 0.00117 0.00117 2.26644 A7 2.26534 0.00007 0.00000 -0.00144 -0.00144 2.26390 A8 1.80325 -0.00012 0.00000 0.00218 0.00218 1.80544 A9 2.20835 0.00005 0.00000 -0.00073 -0.00073 2.20763 A10 2.10295 -0.00006 0.00000 -0.00040 -0.00040 2.10255 A11 2.12899 -0.00001 0.00000 0.00041 0.00041 2.12940 A12 2.01309 0.00006 0.00000 0.00033 0.00033 2.01343 A13 1.94858 0.00014 0.00000 0.00096 0.00096 1.94954 A14 1.97347 -0.00012 0.00000 -0.00093 -0.00093 1.97254 A15 1.94152 0.00000 0.00000 0.00032 0.00032 1.94184 A16 1.86817 -0.00002 0.00000 -0.00039 -0.00039 1.86778 A17 1.86097 -0.00004 0.00000 -0.00042 -0.00042 1.86055 A18 1.86496 0.00004 0.00000 0.00044 0.00044 1.86540 A19 2.28070 0.00000 0.00000 0.00083 0.00083 2.28153 A20 1.89626 0.00001 0.00000 0.00121 0.00121 1.89747 A21 2.10579 -0.00002 0.00000 -0.00207 -0.00207 2.10372 A22 2.03992 -0.00003 0.00000 -0.00635 -0.00635 2.03357 A23 1.80397 -0.00010 0.00000 -0.01051 -0.01053 1.79344 A24 1.88116 0.00041 0.00000 0.01852 0.01854 1.89970 A25 1.93633 -0.00032 0.00000 -0.00952 -0.00953 1.92680 A26 1.95331 -0.00002 0.00000 0.00038 0.00040 1.95371 A27 1.95338 0.00004 0.00000 0.00369 0.00364 1.95702 A28 1.93085 -0.00001 0.00000 -0.00254 -0.00253 1.92832 D1 2.17163 0.00001 0.00000 0.00294 0.00294 2.17458 D2 -1.06240 0.00001 0.00000 0.00282 0.00282 -1.05958 D3 -0.59755 0.00002 0.00000 0.00206 0.00206 -0.59549 D4 2.45160 0.00002 0.00000 0.00194 0.00194 2.45355 D5 -2.83745 -0.00005 0.00000 -0.00135 -0.00135 -2.83879 D6 0.33610 0.00003 0.00000 0.00004 0.00004 0.33613 D7 -0.04534 -0.00003 0.00000 -0.00025 -0.00025 -0.04559 D8 3.12821 0.00004 0.00000 0.00113 0.00113 3.12934 D9 2.66879 -0.00002 0.00000 -0.00189 -0.00189 2.66690 D10 -0.35708 0.00001 0.00000 -0.00204 -0.00204 -0.35912 D11 -0.57004 -0.00002 0.00000 -0.00205 -0.00205 -0.57208 D12 2.68728 0.00001 0.00000 -0.00220 -0.00220 2.68508 D13 -1.06190 -0.00004 0.00000 0.00264 0.00264 -1.05926 D14 2.38663 -0.00005 0.00000 0.00123 0.00123 2.38786 D15 2.19033 -0.00002 0.00000 0.00257 0.00257 2.19289 D16 -0.64433 -0.00003 0.00000 0.00116 0.00116 -0.64317 D17 -2.54560 0.00003 0.00000 0.00969 0.00969 -2.53591 D18 -0.43766 0.00002 0.00000 0.00922 0.00922 -0.42844 D19 1.66099 -0.00002 0.00000 0.00937 0.00937 1.67036 D20 0.88822 0.00004 0.00000 0.00847 0.00847 0.89669 D21 2.99616 0.00003 0.00000 0.00800 0.00800 3.00416 D22 -1.18838 -0.00001 0.00000 0.00815 0.00815 -1.18023 D23 -3.13557 -0.00015 0.00000 -0.00463 -0.00463 -3.14020 D24 0.03419 -0.00009 0.00000 -0.00347 -0.00347 0.03072 D25 -2.71882 0.00007 0.00000 -0.21208 -0.21215 -2.93096 D26 1.49399 -0.00004 0.00000 -0.21556 -0.21556 1.27843 D27 -0.62240 -0.00009 0.00000 -0.21855 -0.21849 -0.84089 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.361596 0.001800 NO RMS Displacement 0.083374 0.001200 NO Predicted change in Energy=-1.995823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195438 0.432148 -0.478173 2 1 0 0.292352 -0.277983 -1.301162 3 6 0 1.152104 1.469088 -0.268139 4 1 0 0.942126 2.523178 -0.203337 5 6 0 2.336543 0.785427 -0.052610 6 1 0 3.347520 1.093165 -0.232596 7 6 0 1.901856 -0.518893 0.330254 8 1 0 1.283780 -0.658496 1.224683 9 6 0 2.544702 -1.747974 -0.196085 10 1 0 1.815812 -2.561917 -0.333290 11 1 0 3.040063 -1.592759 -1.165560 12 1 0 3.312434 -2.126460 0.498705 13 6 0 -1.149818 0.553826 0.081551 14 8 0 -1.641278 1.414889 0.778027 15 8 0 -1.884929 -0.569934 -0.276081 16 6 0 -3.255504 -0.623064 0.193291 17 1 0 -3.540968 -1.659253 -0.011386 18 1 0 -3.854455 0.087528 -0.383845 19 1 0 -3.302702 -0.385366 1.261612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091325 0.000000 3 C 1.426383 2.204216 0.000000 4 H 2.237293 3.077975 1.076752 0.000000 5 C 2.211389 2.620771 1.384464 2.233136 0.000000 6 H 3.229996 3.515101 2.227651 2.798519 1.071994 7 C 2.114213 2.304356 2.207322 3.234191 1.427161 8 H 2.296456 2.740003 2.602397 3.504143 2.196521 9 C 3.217383 2.907774 3.506282 4.561912 2.545985 10 H 3.407496 2.911023 4.085799 5.161240 3.399214 11 H 3.558742 3.049088 3.707379 4.718914 2.718339 12 H 4.149269 3.972063 4.264157 5.265961 3.120160 13 C 1.462125 2.164176 2.501766 2.887168 3.496621 14 O 2.432559 3.305718 2.983352 2.977475 4.112085 15 O 2.317959 2.424166 3.658038 4.191047 4.439344 16 C 3.670605 3.865198 4.900718 5.260823 5.771942 17 H 4.307270 4.273847 5.646004 6.134142 6.365791 18 H 4.065623 4.262755 5.194971 5.382579 6.239009 19 H 3.991511 4.416306 5.062059 5.350165 5.907540 6 7 8 9 10 6 H 0.000000 7 C 2.237292 0.000000 8 H 3.074248 1.096134 0.000000 9 C 2.952613 1.483552 2.189856 0.000000 10 H 3.964328 2.149801 2.516615 1.101185 0.000000 11 H 2.859920 2.164755 3.109765 1.099707 1.769387 12 H 3.301820 2.145316 2.607182 1.102450 1.766838 13 C 4.540443 3.244271 2.949386 4.361748 4.321447 14 O 5.100292 4.061257 3.613087 5.336200 5.385303 15 O 5.490566 3.835360 3.507258 4.584301 4.203183 16 C 6.835697 5.160230 4.655119 5.921101 5.454785 17 H 7.421321 5.571487 5.080116 6.089119 5.441830 18 H 7.273419 5.832049 5.435566 6.659845 6.258917 19 H 6.974537 5.288920 4.594756 6.178489 5.786214 11 12 13 14 15 11 H 0.000000 12 H 1.768842 0.000000 13 C 4.870135 5.222034 0.000000 14 O 5.893932 6.095772 1.211628 0.000000 15 O 5.108120 5.480479 1.389649 2.260538 0.000000 16 C 6.513137 6.744723 2.414844 2.664751 1.449693 17 H 6.681804 6.888222 3.259440 3.698965 1.999786 18 H 7.139245 7.552810 2.783718 2.830191 2.079159 19 H 6.897799 6.882838 2.628599 2.497018 2.099678 16 17 18 19 16 C 0.000000 17 H 1.094106 0.000000 18 H 1.093969 1.813352 0.000000 19 H 1.095463 1.816613 1.798774 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.231647 -0.364109 -0.508238 2 1 0 -0.437313 0.394562 -1.265278 3 6 0 -1.086509 -1.491510 -0.327277 4 1 0 -0.788673 -2.525777 -0.358583 5 6 0 -2.306118 -0.929171 0.008983 6 1 0 -3.298397 -1.307604 -0.137110 7 6 0 -1.954488 0.375241 0.469042 8 1 0 -1.294288 0.499899 1.335128 9 6 0 -2.726218 1.580923 0.079568 10 1 0 -2.075372 2.461933 -0.033695 11 1 0 -3.267842 1.456798 -0.869428 12 1 0 -3.476407 1.839802 0.844809 13 6 0 1.151760 -0.412177 -0.037404 14 8 0 1.754041 -1.277781 0.559279 15 8 0 1.769900 0.793622 -0.345745 16 6 0 3.158701 0.928131 0.047635 17 1 0 3.346289 1.997229 -0.089871 18 1 0 3.775180 0.316134 -0.617333 19 1 0 3.292407 0.616334 1.089242 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0807249 0.9247930 0.7552058 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1267746247 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003586 0.000156 -0.000098 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426625608315E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9986 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 0.000284029 0.000614566 0.000149460 2 1 0.000049870 0.000039839 0.000016553 3 6 -0.000467962 -0.000675676 -0.000118943 4 1 -0.000013962 -0.000029304 -0.000022226 5 6 0.000154129 0.000296129 -0.000063264 6 1 0.000023214 0.000013858 -0.000013130 7 6 -0.000109316 -0.000238793 0.000079734 8 1 -0.000001928 -0.000021966 -0.000016556 9 6 0.000045827 -0.000001826 0.000011709 10 1 -0.000009735 0.000021645 -0.000006367 11 1 0.000018620 -0.000007714 -0.000004771 12 1 -0.000007118 -0.000013833 0.000008045 13 6 0.000231491 -0.000151346 0.000102410 14 8 -0.000042113 0.000136550 -0.000059255 15 8 -0.000056043 0.000435421 -0.000006921 16 6 -0.000001463 -0.000422982 -0.000028139 17 1 -0.000254278 -0.000061665 0.000144489 18 1 0.000015911 0.000106125 -0.000058045 19 1 0.000140827 -0.000039027 -0.000114781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675676 RMS 0.000187057 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 0.000746404 RMS 0.000137488 Search for a saddle point. Step number 36 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06684 0.00017 0.00036 0.00132 0.01439 Eigenvalues --- 0.01637 0.02192 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06033 0.06068 Eigenvalues --- 0.08600 0.08794 0.09289 0.09651 0.10664 Eigenvalues --- 0.11251 0.11369 0.11938 0.12030 0.13089 Eigenvalues --- 0.14071 0.14458 0.15061 0.17276 0.17777 Eigenvalues --- 0.18399 0.21806 0.25863 0.25916 0.26009 Eigenvalues --- 0.26025 0.26373 0.26612 0.27210 0.27748 Eigenvalues --- 0.27893 0.28518 0.32092 0.36040 0.40618 Eigenvalues --- 0.42684 0.49623 0.52997 0.60736 0.90368 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41948 0.36603 0.36067 0.29872 0.24406 D12 D14 A5 D4 D10 1 -0.21380 0.20336 0.19852 0.18526 -0.15730 RFO step: Lambda0=4.919391011D-07 Lambda=-1.19603128D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01733575 RMS(Int)= 0.00031268 Iteration 2 RMS(Cart)= 0.00032409 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06231 -0.00003 0.00000 0.00013 0.00013 2.06243 R2 2.69547 -0.00075 0.00000 -0.00214 -0.00214 2.69333 R3 2.76302 -0.00004 0.00000 -0.00009 -0.00009 2.76292 R4 2.03477 -0.00003 0.00000 0.00020 0.00020 2.03497 R5 2.61626 0.00007 0.00000 -0.00033 -0.00033 2.61593 R6 2.02578 0.00003 0.00000 -0.00008 -0.00008 2.02570 R7 2.69694 0.00028 0.00000 0.00142 0.00142 2.69837 R8 2.07139 -0.00001 0.00000 -0.00007 -0.00007 2.07133 R9 2.80351 0.00002 0.00000 0.00005 0.00005 2.80356 R10 2.08094 -0.00001 0.00000 0.00042 0.00042 2.08136 R11 2.07815 0.00001 0.00000 -0.00011 -0.00011 2.07803 R12 2.08333 0.00000 0.00000 -0.00020 -0.00020 2.08312 R13 2.28965 0.00008 0.00000 0.00005 0.00005 2.28970 R14 2.62606 0.00008 0.00000 -0.00007 -0.00007 2.62598 R15 2.73952 0.00009 0.00000 0.00000 0.00000 2.73952 R16 2.06756 0.00010 0.00000 -0.00006 -0.00006 2.06750 R17 2.06730 0.00009 0.00000 0.00042 0.00042 2.06772 R18 2.07013 -0.00013 0.00000 -0.00022 -0.00022 2.06991 A1 2.12296 -0.00006 0.00000 -0.00107 -0.00107 2.12189 A2 2.00926 0.00005 0.00000 0.00014 0.00014 2.00940 A3 2.09465 0.00002 0.00000 0.00064 0.00064 2.09529 A4 2.20153 -0.00015 0.00000 -0.00050 -0.00050 2.20103 A5 1.81083 0.00026 0.00000 0.00120 0.00120 1.81202 A6 2.26644 -0.00010 0.00000 -0.00068 -0.00068 2.26577 A7 2.26390 -0.00003 0.00000 0.00083 0.00083 2.26473 A8 1.80544 0.00005 0.00000 -0.00126 -0.00126 1.80418 A9 2.20763 -0.00002 0.00000 0.00045 0.00045 2.20808 A10 2.10255 0.00004 0.00000 0.00028 0.00028 2.10283 A11 2.12940 -0.00003 0.00000 -0.00019 -0.00019 2.12921 A12 2.01343 -0.00002 0.00000 -0.00033 -0.00033 2.01310 A13 1.94954 -0.00003 0.00000 -0.00239 -0.00239 1.94715 A14 1.97254 0.00002 0.00000 0.00127 0.00127 1.97381 A15 1.94184 0.00001 0.00000 0.00122 0.00122 1.94306 A16 1.86778 0.00000 0.00000 -0.00041 -0.00041 1.86737 A17 1.86055 0.00001 0.00000 -0.00062 -0.00062 1.85993 A18 1.86540 -0.00001 0.00000 0.00090 0.00090 1.86630 A19 2.28153 -0.00003 0.00000 0.00002 0.00002 2.28155 A20 1.89747 -0.00001 0.00000 -0.00015 -0.00015 1.89732 A21 2.10372 0.00005 0.00000 0.00020 0.00019 2.10392 A22 2.03357 0.00032 0.00000 0.00096 0.00096 2.03453 A23 1.79344 0.00051 0.00000 0.00347 0.00347 1.79692 A24 1.89970 -0.00013 0.00000 -0.00097 -0.00097 1.89873 A25 1.92680 -0.00029 0.00000 -0.00198 -0.00198 1.92482 A26 1.95371 -0.00002 0.00000 0.00039 0.00039 1.95410 A27 1.95702 -0.00011 0.00000 -0.00107 -0.00107 1.95595 A28 1.92832 0.00005 0.00000 0.00026 0.00026 1.92858 D1 2.17458 0.00001 0.00000 -0.00266 -0.00266 2.17192 D2 -1.05958 0.00001 0.00000 -0.00248 -0.00248 -1.06206 D3 -0.59549 0.00000 0.00000 -0.00180 -0.00180 -0.59728 D4 2.45355 -0.00001 0.00000 -0.00162 -0.00162 2.45193 D5 -2.83879 0.00004 0.00000 0.00056 0.00056 -2.83824 D6 0.33613 -0.00003 0.00000 -0.00193 -0.00193 0.33420 D7 -0.04559 0.00003 0.00000 -0.00051 -0.00051 -0.04610 D8 3.12934 -0.00004 0.00000 -0.00300 -0.00300 3.12634 D9 2.66690 0.00003 0.00000 0.00181 0.00181 2.66870 D10 -0.35912 0.00003 0.00000 0.00160 0.00160 -0.35752 D11 -0.57208 0.00002 0.00000 0.00201 0.00201 -0.57007 D12 2.68508 0.00002 0.00000 0.00181 0.00181 2.68689 D13 -1.05926 0.00003 0.00000 -0.00197 -0.00197 -1.06122 D14 2.38786 0.00004 0.00000 -0.00096 -0.00096 2.38690 D15 2.19289 0.00003 0.00000 -0.00220 -0.00220 2.19069 D16 -0.64317 0.00004 0.00000 -0.00120 -0.00120 -0.64437 D17 -2.53591 0.00001 0.00000 0.04087 0.04087 -2.49504 D18 -0.42844 0.00001 0.00000 0.03949 0.03949 -0.38895 D19 1.67036 0.00002 0.00000 0.04242 0.04243 1.71278 D20 0.89669 0.00001 0.00000 0.04172 0.04172 0.93841 D21 3.00416 0.00001 0.00000 0.04035 0.04035 3.04450 D22 -1.18023 0.00002 0.00000 0.04328 0.04328 -1.13695 D23 -3.14020 -0.00011 0.00000 -0.00630 -0.00630 3.13668 D24 0.03072 -0.00017 0.00000 -0.00849 -0.00849 0.02223 D25 -2.93096 0.00006 0.00000 -0.00724 -0.00724 -2.93820 D26 1.27843 -0.00013 0.00000 -0.00904 -0.00904 1.26939 D27 -0.84089 0.00008 0.00000 -0.00749 -0.00749 -0.84838 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.065827 0.001800 NO RMS Displacement 0.017336 0.001200 NO Predicted change in Energy=-5.798840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195407 0.432302 -0.480720 2 1 0 0.292051 -0.278953 -1.302858 3 6 0 1.151487 1.468991 -0.274500 4 1 0 0.941177 2.523366 -0.213781 5 6 0 2.336415 0.787419 -0.056178 6 1 0 3.347442 1.095226 -0.235512 7 6 0 1.901034 -0.516647 0.329562 8 1 0 1.283343 -0.654552 1.224478 9 6 0 2.544009 -1.746892 -0.193975 10 1 0 1.806649 -2.546313 -0.368124 11 1 0 3.073767 -1.585790 -1.144041 12 1 0 3.280966 -2.149209 0.520302 13 6 0 -1.149451 0.554510 0.079717 14 8 0 -1.640779 1.416702 0.774936 15 8 0 -1.885196 -0.568732 -0.278087 16 6 0 -3.253255 -0.626500 0.198024 17 1 0 -3.543679 -1.659600 -0.014958 18 1 0 -3.853876 0.092305 -0.367509 19 1 0 -3.292435 -0.400481 1.269083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091392 0.000000 3 C 1.425250 2.202602 0.000000 4 H 2.236063 3.075784 1.076858 0.000000 5 C 2.211393 2.621218 1.384291 2.232720 0.000000 6 H 3.230312 3.516107 2.227878 2.798243 1.071952 7 C 2.113344 2.304370 2.206687 3.233918 1.427914 8 H 2.296205 2.740650 2.602645 3.504972 2.197343 9 C 3.216681 2.907882 3.505354 4.561202 2.546530 10 H 3.388351 2.882474 4.069480 5.145338 3.389945 11 H 3.577380 3.077497 3.712540 4.722127 2.712795 12 H 4.145711 3.969306 4.272911 5.276974 3.138199 13 C 1.462076 2.164279 2.501211 2.886739 3.496280 14 O 2.432549 3.305799 2.983420 2.978046 4.111546 15 O 2.317766 2.423745 3.657017 4.189701 4.439638 16 C 3.670834 3.865570 4.900623 5.261606 5.771325 17 H 4.309727 4.275243 5.648010 6.136014 6.369074 18 H 4.065109 4.266313 5.192068 5.378310 6.236972 19 H 3.990034 4.413410 5.062214 5.354552 5.903504 6 7 8 9 10 6 H 0.000000 7 C 2.238200 0.000000 8 H 3.074703 1.096099 0.000000 9 C 2.953788 1.483581 2.189633 0.000000 10 H 3.956316 2.148307 2.527645 1.101409 0.000000 11 H 2.843971 2.165613 3.111704 1.099647 1.769248 12 H 3.331972 2.146126 2.592366 1.102342 1.766523 13 C 4.540241 3.242724 2.948016 4.360390 4.307457 14 O 5.099676 4.059634 3.611464 5.334751 5.375577 15 O 5.490999 3.835035 3.507807 4.583994 4.189112 16 C 6.835312 5.157138 4.651357 5.917535 5.441400 17 H 7.424638 5.574041 5.083942 6.090945 5.434795 18 H 7.272019 5.828870 5.429848 6.659257 6.245307 19 H 6.970574 5.279045 4.583043 6.165828 5.769376 11 12 13 14 15 11 H 0.000000 12 H 1.769297 0.000000 13 C 4.890198 5.208916 0.000000 14 O 5.909685 6.083102 1.211655 0.000000 15 O 5.135718 5.461188 1.389610 2.260652 0.000000 16 C 6.538546 6.717035 2.415527 2.666005 1.449691 17 H 6.713484 6.863090 3.262449 3.702512 2.002447 18 H 7.170164 7.531174 2.779849 2.820817 2.078622 19 H 6.910619 6.843123 2.630395 2.504856 2.098181 16 17 18 19 16 C 0.000000 17 H 1.094076 0.000000 18 H 1.094191 1.813750 0.000000 19 H 1.095348 1.815838 1.799024 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232162 -0.364959 -0.508476 2 1 0 -0.437547 0.392759 -1.266643 3 6 0 -1.087265 -1.490771 -0.327686 4 1 0 -0.789954 -2.525258 -0.360316 5 6 0 -2.306514 -0.929087 0.010255 6 1 0 -3.299091 -1.307475 -0.133604 7 6 0 -1.952994 0.376019 0.469231 8 1 0 -1.292489 0.500995 1.334996 9 6 0 -2.724268 1.581985 0.079622 10 1 0 -2.065739 2.451226 -0.074853 11 1 0 -3.298965 1.445337 -0.847887 12 1 0 -3.443957 1.868356 0.863967 13 6 0 1.151152 -0.413108 -0.037531 14 8 0 1.753118 -1.278409 0.559965 15 8 0 1.770495 0.791003 -0.349859 16 6 0 3.157133 0.929730 0.049629 17 1 0 3.349922 1.996270 -0.099798 18 1 0 3.775969 0.306637 -0.603097 19 1 0 3.282463 0.631546 1.096131 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0783201 0.9253492 0.7555942 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1420921920 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000716 -0.000151 0.000215 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426681237282E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9986 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 -0.000163236 -0.000392822 -0.000062967 2 1 -0.000027056 -0.000025650 -0.000013139 3 6 0.000265910 0.000411875 0.000089720 4 1 0.000008455 0.000015730 0.000005659 5 6 -0.000103976 -0.000140397 0.000015932 6 1 -0.000008433 -0.000013065 0.000004218 7 6 0.000102144 0.000118656 -0.000021083 8 1 0.000020867 0.000014567 -0.000004376 9 6 -0.000058885 -0.000017833 0.000012064 10 1 0.000016108 -0.000016387 -0.000013076 11 1 -0.000004964 0.000019518 0.000002834 12 1 -0.000010322 -0.000000539 0.000002050 13 6 -0.000062824 0.000051365 0.000001638 14 8 0.000016078 -0.000019120 -0.000008169 15 8 0.000027993 -0.000039593 -0.000001680 16 6 -0.000009673 0.000022861 0.000026083 17 1 0.000033792 0.000005560 -0.000002877 18 1 -0.000064361 0.000010175 0.000013724 19 1 0.000022383 -0.000004902 -0.000046555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411875 RMS 0.000095171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451024 RMS 0.000063627 Search for a saddle point. Step number 37 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06689 0.00004 0.00028 0.00132 0.01439 Eigenvalues --- 0.01629 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06034 0.06068 Eigenvalues --- 0.08601 0.08795 0.09290 0.09652 0.10664 Eigenvalues --- 0.11252 0.11371 0.11938 0.12031 0.13089 Eigenvalues --- 0.14073 0.14458 0.15070 0.17282 0.17781 Eigenvalues --- 0.18399 0.21807 0.25864 0.25916 0.26009 Eigenvalues --- 0.26025 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28519 0.32094 0.36040 0.40619 Eigenvalues --- 0.42685 0.49625 0.53004 0.60736 0.90368 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41959 0.36607 0.36074 0.29884 0.24419 D12 D14 A5 D4 D10 1 -0.21388 0.20341 0.19863 0.18535 -0.15733 RFO step: Lambda0=1.413530655D-07 Lambda=-5.75484158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05627243 RMS(Int)= 0.00250129 Iteration 2 RMS(Cart)= 0.00259861 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00002 0.00000 -0.00021 -0.00021 2.06222 R2 2.69333 0.00045 0.00000 0.00312 0.00312 2.69645 R3 2.76292 0.00003 0.00000 0.00000 0.00000 2.76293 R4 2.03497 0.00001 0.00000 -0.00030 -0.00030 2.03467 R5 2.61593 -0.00002 0.00000 0.00000 0.00000 2.61593 R6 2.02570 -0.00001 0.00000 0.00022 0.00022 2.02592 R7 2.69837 -0.00013 0.00000 -0.00118 -0.00118 2.69718 R8 2.07133 -0.00002 0.00000 0.00019 0.00019 2.07152 R9 2.80356 -0.00001 0.00000 -0.00014 -0.00014 2.80342 R10 2.08136 0.00000 0.00000 0.00096 0.00096 2.08232 R11 2.07803 0.00000 0.00000 -0.00015 -0.00015 2.07788 R12 2.08312 -0.00001 0.00000 -0.00062 -0.00062 2.08251 R13 2.28970 -0.00002 0.00000 -0.00022 -0.00022 2.28947 R14 2.62598 0.00000 0.00000 0.00030 0.00030 2.62628 R15 2.73952 0.00001 0.00000 0.00038 0.00038 2.73990 R16 2.06750 -0.00001 0.00000 -0.00018 -0.00018 2.06732 R17 2.06772 0.00003 0.00000 0.00053 0.00053 2.06825 R18 2.06991 -0.00005 0.00000 -0.00146 -0.00146 2.06844 A1 2.12189 0.00004 0.00000 0.00056 0.00056 2.12245 A2 2.00940 -0.00003 0.00000 -0.00014 -0.00014 2.00925 A3 2.09529 -0.00001 0.00000 -0.00066 -0.00066 2.09463 A4 2.20103 0.00008 0.00000 0.00075 0.00075 2.20178 A5 1.81202 -0.00014 0.00000 -0.00161 -0.00161 1.81041 A6 2.26577 0.00006 0.00000 0.00097 0.00097 2.26673 A7 2.26473 0.00002 0.00000 -0.00103 -0.00103 2.26370 A8 1.80418 -0.00002 0.00000 0.00194 0.00194 1.80612 A9 2.20808 0.00000 0.00000 -0.00082 -0.00082 2.20725 A10 2.10283 -0.00004 0.00000 -0.00055 -0.00055 2.10228 A11 2.12921 0.00005 0.00000 0.00222 0.00222 2.13143 A12 2.01310 -0.00001 0.00000 -0.00093 -0.00093 2.01217 A13 1.94715 0.00004 0.00000 -0.00347 -0.00347 1.94368 A14 1.97381 -0.00004 0.00000 0.00101 0.00100 1.97481 A15 1.94306 -0.00001 0.00000 0.00298 0.00298 1.94604 A16 1.86737 0.00000 0.00000 -0.00137 -0.00137 1.86600 A17 1.85993 -0.00001 0.00000 -0.00206 -0.00206 1.85787 A18 1.86630 0.00001 0.00000 0.00281 0.00280 1.86910 A19 2.28155 0.00001 0.00000 0.00075 0.00075 2.28230 A20 1.89732 -0.00002 0.00000 -0.00029 -0.00029 1.89703 A21 2.10392 0.00002 0.00000 -0.00045 -0.00045 2.10347 A22 2.03453 0.00000 0.00000 -0.00277 -0.00277 2.03177 A23 1.79692 -0.00006 0.00000 -0.00368 -0.00368 1.79323 A24 1.89873 0.00011 0.00000 0.00810 0.00810 1.90683 A25 1.92482 -0.00005 0.00000 -0.00480 -0.00480 1.92001 A26 1.95410 0.00000 0.00000 0.00076 0.00076 1.95487 A27 1.95595 0.00001 0.00000 0.00108 0.00107 1.95702 A28 1.92858 -0.00001 0.00000 -0.00141 -0.00141 1.92718 D1 2.17192 -0.00001 0.00000 -0.00232 -0.00232 2.16960 D2 -1.06206 0.00000 0.00000 -0.00116 -0.00116 -1.06322 D3 -0.59728 0.00000 0.00000 -0.00151 -0.00151 -0.59879 D4 2.45193 0.00001 0.00000 -0.00035 -0.00035 2.45158 D5 -2.83824 -0.00002 0.00000 0.00087 0.00087 -2.83737 D6 0.33420 0.00001 0.00000 0.00076 0.00076 0.33497 D7 -0.04610 -0.00001 0.00000 0.00027 0.00027 -0.04583 D8 3.12634 0.00002 0.00000 0.00016 0.00016 3.12650 D9 2.66870 -0.00003 0.00000 0.00047 0.00047 2.66917 D10 -0.35752 -0.00003 0.00000 -0.00031 -0.00031 -0.35783 D11 -0.57007 -0.00001 0.00000 0.00166 0.00166 -0.56841 D12 2.68689 -0.00001 0.00000 0.00088 0.00088 2.68777 D13 -1.06122 -0.00001 0.00000 0.00146 0.00146 -1.05976 D14 2.38690 -0.00003 0.00000 -0.00130 -0.00130 2.38560 D15 2.19069 -0.00001 0.00000 0.00074 0.00074 2.19144 D16 -0.64437 -0.00003 0.00000 -0.00202 -0.00202 -0.64639 D17 -2.49504 0.00001 0.00000 0.10737 0.10737 -2.38767 D18 -0.38895 0.00001 0.00000 0.10378 0.10378 -0.28517 D19 1.71278 0.00000 0.00000 0.11029 0.11029 1.82308 D20 0.93841 0.00000 0.00000 0.10471 0.10471 1.04312 D21 3.04450 0.00000 0.00000 0.10113 0.10112 -3.13756 D22 -1.13695 -0.00001 0.00000 0.10763 0.10764 -1.02932 D23 3.13668 -0.00005 0.00000 -0.00581 -0.00581 3.13087 D24 0.02223 -0.00002 0.00000 -0.00593 -0.00593 0.01630 D25 -2.93820 0.00002 0.00000 -0.09878 -0.09879 -3.03699 D26 1.26939 0.00001 0.00000 -0.10141 -0.10141 1.16798 D27 -0.84838 -0.00002 0.00000 -0.10186 -0.10184 -0.95023 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.184555 0.001800 NO RMS Displacement 0.056333 0.001200 NO Predicted change in Energy=-3.084370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193459 0.427409 -0.490642 2 1 0 0.290293 -0.292581 -1.304968 3 6 0 1.147922 1.470270 -0.297019 4 1 0 0.935669 2.524759 -0.249192 5 6 0 2.333857 0.792611 -0.072093 6 1 0 3.344120 1.100741 -0.255826 7 6 0 1.903207 -0.507647 0.329181 8 1 0 1.286161 -0.636346 1.226037 9 6 0 2.545902 -1.743714 -0.180599 10 1 0 1.795882 -2.506579 -0.444654 11 1 0 3.158908 -1.573864 -1.077497 12 1 0 3.201705 -2.200414 0.578208 13 6 0 -1.150893 0.553020 0.070260 14 8 0 -1.644022 1.421627 0.755948 15 8 0 -1.884268 -0.576308 -0.273597 16 6 0 -3.248916 -0.631964 0.213049 17 1 0 -3.570142 -1.634826 -0.083389 18 1 0 -3.838841 0.149101 -0.276642 19 1 0 -3.264927 -0.498143 1.299293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091279 0.000000 3 C 1.426902 2.204344 0.000000 4 H 2.237868 3.077106 1.076702 0.000000 5 C 2.211303 2.621788 1.384288 2.233076 0.000000 6 H 3.230354 3.516803 2.227450 2.797947 1.072070 7 C 2.114161 2.306120 2.207881 3.235140 1.427288 8 H 2.296206 2.741517 2.603198 3.505956 2.196526 9 C 3.216193 2.908224 3.506793 4.562611 2.547486 10 H 3.343377 2.812246 4.031994 5.108086 3.363462 11 H 3.625381 3.149981 3.730947 4.735778 2.700324 12 H 4.134906 3.957588 4.296274 5.305353 3.183434 13 C 1.462077 2.164096 2.502158 2.888520 3.495876 14 O 2.432856 3.305671 2.984302 2.980271 4.111549 15 O 2.317651 2.423416 3.658307 4.191570 4.439270 16 C 3.669795 3.865949 4.900178 5.262065 5.768715 17 H 4.310842 4.265775 5.652202 6.134491 6.383555 18 H 4.047554 4.278117 5.158848 5.332959 6.209520 19 H 4.002617 4.411805 5.088821 5.401921 5.907040 6 7 8 9 10 6 H 0.000000 7 C 2.237270 0.000000 8 H 3.073855 1.096202 0.000000 9 C 2.955290 1.483508 2.189026 0.000000 10 H 3.930071 2.146176 2.559062 1.101916 0.000000 11 H 2.804097 2.166183 3.113260 1.099569 1.768696 12 H 3.407862 2.147923 2.556424 1.102016 1.765310 13 C 4.539986 3.243390 2.947820 4.359382 4.278992 14 O 5.099825 4.060426 3.611400 5.334039 5.357723 15 O 5.490797 3.835755 3.507724 4.582346 4.159172 16 C 6.833026 5.154931 4.646837 5.913617 5.421877 17 H 7.437747 5.603418 5.127888 6.117786 5.448365 18 H 7.245756 5.811148 5.398205 6.660099 6.231450 19 H 6.975266 5.258404 4.553775 6.124317 5.717251 11 12 13 14 15 11 H 0.000000 12 H 1.770806 0.000000 13 C 4.941191 5.175376 0.000000 14 O 5.950011 6.052425 1.211537 0.000000 15 O 5.203364 5.406516 1.389769 2.260404 0.000000 16 C 6.604006 6.648601 2.413768 2.662266 1.449892 17 H 6.802358 6.827555 3.265431 3.708953 1.999702 18 H 7.251101 7.471297 2.740174 2.739123 2.084846 19 H 6.933395 6.725699 2.661692 2.570617 2.094352 16 17 18 19 16 C 0.000000 17 H 1.093981 0.000000 18 H 1.094472 1.814370 0.000000 19 H 1.094573 1.815768 1.797741 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232535 -0.365542 -0.509420 2 1 0 -0.438072 0.390849 -1.268707 3 6 0 -1.087856 -1.492871 -0.326097 4 1 0 -0.791057 -2.527344 -0.358689 5 6 0 -2.306092 -0.929356 0.012439 6 1 0 -3.298924 -1.308040 -0.129755 7 6 0 -1.953413 0.375930 0.469599 8 1 0 -1.291438 0.501733 1.334250 9 6 0 -2.722615 1.582953 0.079447 10 1 0 -2.053333 2.419086 -0.179709 11 1 0 -3.377352 1.416545 -0.788124 12 1 0 -3.361525 1.938682 0.903880 13 6 0 1.151081 -0.413191 -0.039307 14 8 0 1.754144 -1.277300 0.558567 15 8 0 1.769940 0.790868 -0.353497 16 6 0 3.154740 0.929605 0.053035 17 1 0 3.376563 1.971197 -0.197310 18 1 0 3.770968 0.229886 -0.520138 19 1 0 3.251635 0.733697 1.125566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0757539 0.9259856 0.7559244 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1533275248 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002720 -0.000349 0.000259 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426607031049E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9986 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 0.000466431 0.000811154 0.000156474 2 1 0.000071792 0.000092778 0.000037175 3 6 -0.000556658 -0.000937464 -0.000166008 4 1 -0.000038385 -0.000044359 0.000025748 5 6 0.000189384 0.000270341 -0.000142114 6 1 0.000021029 0.000013214 -0.000000167 7 6 -0.000270081 -0.000200471 0.000123278 8 1 -0.000040232 -0.000007099 -0.000016530 9 6 0.000106496 0.000063509 0.000030045 10 1 -0.000029618 0.000041686 0.000026828 11 1 -0.000007995 -0.000026696 -0.000019177 12 1 0.000039138 -0.000017824 -0.000032535 13 6 0.000287939 -0.000142410 -0.000070002 14 8 -0.000029489 0.000100973 0.000020740 15 8 -0.000215362 0.000267271 0.000104709 16 6 0.000032582 -0.000175729 -0.000169721 17 1 -0.000170418 -0.000074864 0.000033613 18 1 0.000094473 -0.000023927 -0.000048424 19 1 0.000048976 -0.000010084 0.000106070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937464 RMS 0.000221229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033442 RMS 0.000147721 Search for a saddle point. Step number 38 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06689 0.00014 0.00031 0.00132 0.01439 Eigenvalues --- 0.01628 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06034 0.06068 Eigenvalues --- 0.08602 0.08796 0.09288 0.09651 0.10664 Eigenvalues --- 0.11253 0.11372 0.11939 0.12031 0.13089 Eigenvalues --- 0.14074 0.14459 0.15072 0.17283 0.17783 Eigenvalues --- 0.18399 0.21808 0.25864 0.25916 0.26009 Eigenvalues --- 0.26026 0.26373 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28519 0.32095 0.36041 0.40620 Eigenvalues --- 0.42686 0.49627 0.53008 0.60736 0.90368 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 -0.41950 -0.36610 -0.36071 -0.29882 -0.24412 D12 D14 A5 D4 D10 1 0.21385 -0.20338 -0.19862 -0.18534 0.15729 RFO step: Lambda0=3.254133328D-07 Lambda=-1.58067033D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04221460 RMS(Int)= 0.00140877 Iteration 2 RMS(Cart)= 0.00146382 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06222 -0.00008 0.00000 0.00014 0.00014 2.06236 R2 2.69645 -0.00103 0.00000 -0.00215 -0.00215 2.69430 R3 2.76293 -0.00006 0.00000 0.00002 0.00002 2.76294 R4 2.03467 -0.00003 0.00000 0.00020 0.00020 2.03487 R5 2.61593 -0.00006 0.00000 0.00003 0.00003 2.61596 R6 2.02592 0.00002 0.00000 -0.00016 -0.00016 2.02576 R7 2.69718 0.00023 0.00000 0.00075 0.00075 2.69793 R8 2.07152 0.00001 0.00000 -0.00018 -0.00018 2.07135 R9 2.80342 -0.00001 0.00000 0.00008 0.00008 2.80351 R10 2.08232 -0.00002 0.00000 -0.00073 -0.00073 2.08159 R11 2.07788 0.00001 0.00000 0.00013 0.00013 2.07802 R12 2.08251 0.00001 0.00000 0.00044 0.00044 2.08295 R13 2.28947 0.00010 0.00000 0.00017 0.00017 2.28964 R14 2.62628 0.00012 0.00000 -0.00022 -0.00022 2.62606 R15 2.73990 -0.00002 0.00000 -0.00037 -0.00037 2.73953 R16 2.06732 0.00011 0.00000 0.00020 0.00020 2.06753 R17 2.06825 -0.00005 0.00000 -0.00040 -0.00040 2.06785 R18 2.06844 0.00010 0.00000 0.00112 0.00112 2.06957 A1 2.12245 -0.00012 0.00000 -0.00043 -0.00043 2.12202 A2 2.00925 0.00006 0.00000 0.00010 0.00010 2.00935 A3 2.09463 0.00006 0.00000 0.00049 0.00049 2.09512 A4 2.20178 -0.00011 0.00000 -0.00051 -0.00051 2.20127 A5 1.81041 0.00015 0.00000 0.00106 0.00106 1.81147 A6 2.26673 -0.00004 0.00000 -0.00063 -0.00063 2.26611 A7 2.26370 0.00006 0.00000 0.00073 0.00073 2.26443 A8 1.80612 -0.00012 0.00000 -0.00134 -0.00134 1.80478 A9 2.20725 0.00007 0.00000 0.00056 0.00056 2.20781 A10 2.10228 0.00006 0.00000 0.00036 0.00036 2.10264 A11 2.13143 -0.00013 0.00000 -0.00162 -0.00162 2.12981 A12 2.01217 0.00006 0.00000 0.00077 0.00077 2.01294 A13 1.94368 -0.00010 0.00000 0.00271 0.00271 1.94639 A14 1.97481 0.00004 0.00000 -0.00090 -0.00091 1.97390 A15 1.94604 0.00008 0.00000 -0.00213 -0.00213 1.94391 A16 1.86600 0.00001 0.00000 0.00098 0.00098 1.86698 A17 1.85787 0.00001 0.00000 0.00151 0.00151 1.85938 A18 1.86910 -0.00004 0.00000 -0.00207 -0.00208 1.86702 A19 2.28230 -0.00007 0.00000 -0.00060 -0.00060 2.28170 A20 1.89703 0.00008 0.00000 0.00021 0.00021 1.89724 A21 2.10347 -0.00001 0.00000 0.00038 0.00038 2.10385 A22 2.03177 0.00037 0.00000 0.00248 0.00248 2.03425 A23 1.79323 0.00028 0.00000 0.00299 0.00299 1.79622 A24 1.90683 -0.00017 0.00000 -0.00593 -0.00593 1.90090 A25 1.92001 -0.00008 0.00000 0.00329 0.00329 1.92330 A26 1.95487 -0.00004 0.00000 -0.00068 -0.00067 1.95419 A27 1.95702 -0.00005 0.00000 -0.00089 -0.00089 1.95613 A28 1.92718 0.00007 0.00000 0.00119 0.00119 1.92837 D1 2.16960 0.00001 0.00000 0.00191 0.00191 2.17151 D2 -1.06322 0.00000 0.00000 0.00104 0.00104 -1.06217 D3 -0.59879 -0.00001 0.00000 0.00137 0.00137 -0.59742 D4 2.45158 -0.00002 0.00000 0.00051 0.00051 2.45208 D5 -2.83737 0.00003 0.00000 -0.00127 -0.00127 -2.83864 D6 0.33497 -0.00001 0.00000 -0.00098 -0.00098 0.33398 D7 -0.04583 0.00001 0.00000 -0.00088 -0.00088 -0.04672 D8 3.12650 -0.00003 0.00000 -0.00060 -0.00060 3.12590 D9 2.66917 0.00000 0.00000 -0.00050 -0.00050 2.66867 D10 -0.35783 -0.00003 0.00000 -0.00005 -0.00005 -0.35788 D11 -0.56841 -0.00001 0.00000 -0.00140 -0.00140 -0.56981 D12 2.68777 -0.00004 0.00000 -0.00095 -0.00095 2.68682 D13 -1.05976 0.00003 0.00000 -0.00083 -0.00083 -1.06059 D14 2.38560 0.00004 0.00000 0.00097 0.00097 2.38657 D15 2.19144 -0.00001 0.00000 -0.00042 -0.00042 2.19102 D16 -0.64639 0.00000 0.00000 0.00138 0.00138 -0.64501 D17 -2.38767 -0.00001 0.00000 -0.08054 -0.08054 -2.46821 D18 -0.28517 -0.00004 0.00000 -0.07794 -0.07794 -0.36311 D19 1.82308 -0.00001 0.00000 -0.08284 -0.08283 1.74024 D20 1.04312 -0.00001 0.00000 -0.07879 -0.07879 0.96434 D21 -3.13756 -0.00004 0.00000 -0.07619 -0.07619 3.06944 D22 -1.02932 -0.00001 0.00000 -0.08108 -0.08108 -1.11040 D23 3.13087 -0.00001 0.00000 0.00250 0.00249 3.13337 D24 0.01630 -0.00004 0.00000 0.00277 0.00277 0.01907 D25 -3.03699 -0.00001 0.00000 0.07565 0.07565 -2.96134 D26 1.16798 -0.00003 0.00000 0.07755 0.07754 1.24553 D27 -0.95023 0.00005 0.00000 0.07779 0.07780 -0.87243 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.137531 0.001800 NO RMS Displacement 0.042258 0.001200 NO Predicted change in Energy=-8.181023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195030 0.431446 -0.483408 2 1 0 0.291800 -0.281968 -1.303607 3 6 0 1.150884 1.469614 -0.280059 4 1 0 0.940273 2.524047 -0.222410 5 6 0 2.335871 0.788643 -0.060097 6 1 0 3.346791 1.096287 -0.240512 7 6 0 1.901457 -0.514311 0.329619 8 1 0 1.283777 -0.649657 1.224944 9 6 0 2.544012 -1.746216 -0.190439 10 1 0 1.802441 -2.536682 -0.386921 11 1 0 3.094780 -1.582605 -1.128039 12 1 0 3.261295 -2.162469 0.535642 13 6 0 -1.149843 0.554726 0.076786 14 8 0 -1.641441 1.418332 0.770003 15 8 0 -1.885264 -0.569653 -0.278261 16 6 0 -3.251926 -0.628300 0.201752 17 1 0 -3.549414 -1.654872 -0.032085 18 1 0 -3.851561 0.106155 -0.344528 19 1 0 -3.283884 -0.425365 1.277479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091353 0.000000 3 C 1.425763 2.203115 0.000000 4 H 2.236624 3.076236 1.076806 0.000000 5 C 2.211330 2.621211 1.384305 2.232861 0.000000 6 H 3.230264 3.516067 2.227766 2.798241 1.071986 7 C 2.113614 2.304865 2.207039 3.234228 1.427684 8 H 2.296219 2.740945 2.602691 3.505029 2.197030 9 C 3.216483 2.907855 3.505766 4.561595 2.546727 10 H 3.376813 2.864626 4.060338 5.136280 3.383658 11 H 3.588941 3.095024 3.716697 4.725109 2.709106 12 H 4.143530 3.966991 4.279162 5.284432 3.149663 13 C 1.462087 2.164226 2.501540 2.887270 3.496235 14 O 2.432614 3.305799 2.983679 2.978714 4.111519 15 O 2.317738 2.423573 3.657432 4.190198 4.439656 16 C 3.670697 3.865753 4.900829 5.262294 5.770596 17 H 4.310137 4.272770 5.649487 6.136520 6.372451 18 H 4.062020 4.270588 5.185329 5.368686 6.231454 19 H 3.992204 4.412266 5.067942 5.365837 5.902930 6 7 8 9 10 6 H 0.000000 7 C 2.237871 0.000000 8 H 3.074396 1.096109 0.000000 9 C 2.954113 1.483552 2.189507 0.000000 10 H 3.950306 2.147840 2.535347 1.101531 0.000000 11 H 2.833316 2.165650 3.112339 1.099640 1.769084 12 H 3.351003 2.146633 2.583470 1.102250 1.766186 13 C 4.540229 3.243023 2.948103 4.360081 4.299745 14 O 5.099737 4.059702 3.611157 5.334307 5.370376 15 O 5.491009 3.835602 3.508396 4.583721 4.180930 16 C 6.834681 5.156230 4.649729 5.915780 5.434619 17 H 7.427648 5.580655 5.094145 6.096168 5.435609 18 H 7.266874 5.825519 5.422747 6.660209 6.241324 19 H 6.970335 5.272012 4.573466 6.153357 5.753137 11 12 13 14 15 11 H 0.000000 12 H 1.769690 0.000000 13 C 4.902714 5.201138 0.000000 14 O 5.919458 6.075681 1.211625 0.000000 15 O 5.152575 5.448539 1.389651 2.260618 0.000000 16 C 6.554366 6.699792 2.415351 2.665573 1.449696 17 H 6.734363 6.853155 3.263758 3.705171 2.001924 18 H 7.191485 7.517585 2.770921 2.801539 2.080248 19 H 6.914700 6.812285 2.637494 2.520788 2.096971 16 17 18 19 16 C 0.000000 17 H 1.094088 0.000000 18 H 1.094261 1.813871 0.000000 19 H 1.095168 1.815806 1.798799 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232312 -0.365276 -0.508765 2 1 0 -0.437723 0.392071 -1.267240 3 6 0 -1.087667 -1.491410 -0.327140 4 1 0 -0.790666 -2.525939 -0.359562 5 6 0 -2.306530 -0.928866 0.010820 6 1 0 -3.299262 -1.307077 -0.132683 7 6 0 -1.953017 0.376118 0.469434 8 1 0 -1.292066 0.501058 1.334875 9 6 0 -2.723382 1.582571 0.079643 10 1 0 -2.061066 2.444027 -0.100915 11 1 0 -3.318226 1.438042 -0.833856 12 1 0 -3.423579 1.886459 0.874836 13 6 0 1.151164 -0.413500 -0.038268 14 8 0 1.753160 -1.278349 0.559789 15 8 0 1.770684 0.790262 -0.351769 16 6 0 3.156250 0.930218 0.051019 17 1 0 3.355645 1.991725 -0.123549 18 1 0 3.776199 0.287809 -0.581738 19 1 0 3.272954 0.657394 1.105221 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768702 0.9255670 0.7557030 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1431036663 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002014 0.000272 -0.000162 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426688315114E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9986 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 0.000020393 0.000002075 -0.000004967 2 1 0.000002906 0.000001933 -0.000000649 3 6 -0.000010462 -0.000019751 0.000001771 4 1 -0.000003498 -0.000001987 0.000007016 5 6 0.000000765 0.000010808 -0.000012509 6 1 0.000001571 -0.000003311 -0.000001824 7 6 -0.000016692 0.000002162 0.000013502 8 1 0.000001044 -0.000002283 0.000000796 9 6 -0.000000145 0.000007714 -0.000009124 10 1 -0.000003451 0.000003223 0.000005599 11 1 0.000000644 -0.000003370 -0.000000699 12 1 0.000000352 -0.000000603 0.000000922 13 6 -0.000004929 0.000007721 0.000007422 14 8 0.000001709 -0.000005459 -0.000002209 15 8 0.000007067 -0.000018468 -0.000011156 16 6 0.000002067 0.000010412 0.000015580 17 1 0.000014417 0.000003137 -0.000003044 18 1 -0.000008838 0.000003349 0.000003574 19 1 -0.000004923 0.000002697 -0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020393 RMS 0.000007844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036808 RMS 0.000009865 Search for a saddle point. Step number 39 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06691 0.00014 0.00029 0.00132 0.01439 Eigenvalues --- 0.01627 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06034 0.06068 Eigenvalues --- 0.08601 0.08795 0.09289 0.09652 0.10664 Eigenvalues --- 0.11253 0.11372 0.11939 0.12031 0.13089 Eigenvalues --- 0.14074 0.14459 0.15073 0.17285 0.17785 Eigenvalues --- 0.18399 0.21809 0.25864 0.25917 0.26009 Eigenvalues --- 0.26026 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28520 0.32096 0.36041 0.40620 Eigenvalues --- 0.42687 0.49628 0.53011 0.60736 0.90368 Eigenvalues --- 0.92797 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41949 0.36608 0.36068 0.29883 0.24413 D12 D14 A5 D4 D10 1 -0.21384 0.20337 0.19864 0.18532 -0.15730 RFO step: Lambda0=3.180701307D-09 Lambda=-1.26792615D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535373 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 R2 2.69430 -0.00002 0.00000 -0.00003 -0.00003 2.69427 R3 2.76294 -0.00001 0.00000 0.00002 0.00002 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61596 -0.00002 0.00000 0.00003 0.00003 2.61599 R6 2.02576 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69793 0.00000 0.00000 -0.00003 -0.00003 2.69791 R8 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R9 2.80351 -0.00001 0.00000 0.00000 0.00000 2.80351 R10 2.08159 0.00000 0.00000 -0.00007 -0.00007 2.08153 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08295 0.00000 0.00000 0.00005 0.00005 2.08300 R13 2.28964 -0.00001 0.00000 0.00000 0.00000 2.28964 R14 2.62606 0.00000 0.00000 -0.00002 -0.00002 2.62604 R15 2.73953 0.00000 0.00000 0.00003 0.00003 2.73956 R16 2.06753 -0.00001 0.00000 -0.00003 -0.00003 2.06750 R17 2.06785 0.00001 0.00000 -0.00002 -0.00002 2.06784 R18 2.06957 -0.00001 0.00000 0.00005 0.00005 2.06962 A1 2.12202 0.00000 0.00000 0.00007 0.00007 2.12209 A2 2.00935 0.00000 0.00000 0.00001 0.00001 2.00936 A3 2.09512 0.00000 0.00000 -0.00004 -0.00004 2.09508 A4 2.20127 0.00001 0.00000 0.00000 0.00000 2.20127 A5 1.81147 -0.00003 0.00000 0.00000 0.00000 1.81147 A6 2.26611 0.00002 0.00000 0.00000 0.00000 2.26610 A7 2.26443 0.00002 0.00000 0.00002 0.00002 2.26445 A8 1.80478 -0.00004 0.00000 -0.00003 -0.00003 1.80474 A9 2.20781 0.00002 0.00000 0.00000 0.00000 2.20781 A10 2.10264 0.00000 0.00000 0.00002 0.00002 2.10266 A11 2.12981 0.00000 0.00000 -0.00001 -0.00001 2.12979 A12 2.01294 0.00000 0.00000 -0.00001 -0.00001 2.01292 A13 1.94639 -0.00001 0.00000 0.00026 0.00026 1.94665 A14 1.97390 0.00001 0.00000 -0.00006 -0.00006 1.97384 A15 1.94391 0.00000 0.00000 -0.00026 -0.00026 1.94365 A16 1.86698 0.00000 0.00000 0.00013 0.00013 1.86711 A17 1.85938 0.00000 0.00000 0.00010 0.00010 1.85948 A18 1.86702 0.00000 0.00000 -0.00017 -0.00017 1.86686 A19 2.28170 0.00000 0.00000 -0.00002 -0.00002 2.28168 A20 1.89724 0.00000 0.00000 -0.00006 -0.00006 1.89718 A21 2.10385 0.00000 0.00000 0.00008 0.00008 2.10392 A22 2.03425 -0.00002 0.00000 0.00007 0.00007 2.03432 A23 1.79622 -0.00002 0.00000 0.00006 0.00006 1.79628 A24 1.90090 0.00001 0.00000 -0.00066 -0.00066 1.90024 A25 1.92330 0.00001 0.00000 0.00063 0.00063 1.92393 A26 1.95419 0.00000 0.00000 0.00001 0.00001 1.95421 A27 1.95613 0.00001 0.00000 -0.00002 -0.00002 1.95610 A28 1.92837 -0.00001 0.00000 -0.00002 -0.00002 1.92835 D1 2.17151 0.00000 0.00000 0.00035 0.00035 2.17186 D2 -1.06217 0.00000 0.00000 0.00027 0.00027 -1.06190 D3 -0.59742 0.00000 0.00000 0.00023 0.00023 -0.59719 D4 2.45208 0.00000 0.00000 0.00016 0.00016 2.45224 D5 -2.83864 0.00000 0.00000 0.00008 0.00008 -2.83856 D6 0.33398 0.00000 0.00000 0.00024 0.00024 0.33422 D7 -0.04672 0.00000 0.00000 0.00021 0.00021 -0.04651 D8 3.12590 0.00000 0.00000 0.00036 0.00036 3.12627 D9 2.66867 -0.00001 0.00000 -0.00030 -0.00030 2.66837 D10 -0.35788 -0.00001 0.00000 -0.00016 -0.00016 -0.35804 D11 -0.56981 -0.00001 0.00000 -0.00037 -0.00037 -0.57019 D12 2.68682 -0.00001 0.00000 -0.00024 -0.00024 2.68659 D13 -1.06059 0.00000 0.00000 0.00006 0.00006 -1.06054 D14 2.38657 0.00000 0.00000 0.00010 0.00010 2.38666 D15 2.19102 -0.00001 0.00000 0.00019 0.00019 2.19121 D16 -0.64501 -0.00001 0.00000 0.00023 0.00023 -0.64478 D17 -2.46821 0.00000 0.00000 -0.00760 -0.00760 -2.47581 D18 -0.36311 0.00000 0.00000 -0.00728 -0.00728 -0.37039 D19 1.74024 0.00000 0.00000 -0.00773 -0.00773 1.73251 D20 0.96434 0.00000 0.00000 -0.00757 -0.00757 0.95677 D21 3.06944 0.00000 0.00000 -0.00725 -0.00725 3.06219 D22 -1.11040 0.00000 0.00000 -0.00770 -0.00770 -1.11810 D23 3.13337 0.00000 0.00000 0.00050 0.00050 3.13386 D24 0.01907 0.00000 0.00000 0.00064 0.00064 0.01971 D25 -2.96134 0.00000 0.00000 0.01118 0.01118 -2.95016 D26 1.24553 0.00000 0.00000 0.01143 0.01143 1.25696 D27 -0.87243 0.00000 0.00000 0.01148 0.01148 -0.86094 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.021077 0.001800 NO RMS Displacement 0.005354 0.001200 NO Predicted change in Energy=-6.180499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195205 0.432003 -0.482530 2 1 0 0.291965 -0.280524 -1.303510 3 6 0 1.151235 1.469700 -0.277726 4 1 0 0.940812 2.524091 -0.218613 5 6 0 2.336089 0.788193 -0.058597 6 1 0 3.347073 1.095768 -0.238749 7 6 0 1.901348 -0.515108 0.329541 8 1 0 1.283587 -0.651392 1.224669 9 6 0 2.543683 -1.746534 -0.191925 10 1 0 1.803081 -2.539373 -0.382211 11 1 0 3.088453 -1.583423 -1.133109 12 1 0 3.266546 -2.159223 0.530691 13 6 0 -1.149736 0.554930 0.077599 14 8 0 -1.641267 1.417914 0.771639 15 8 0 -1.885161 -0.569073 -0.278582 16 6 0 -3.252131 -0.627869 0.200580 17 1 0 -3.545758 -1.657732 -0.023388 18 1 0 -3.853262 0.099015 -0.354098 19 1 0 -3.286686 -0.414212 1.274177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091360 0.000000 3 C 1.425746 2.203148 0.000000 4 H 2.236608 3.076341 1.076807 0.000000 5 C 2.211328 2.621146 1.384323 2.232878 0.000000 6 H 3.230214 3.515904 2.227791 2.798322 1.071983 7 C 2.113622 2.304777 2.207013 3.234166 1.427671 8 H 2.296268 2.740903 2.602641 3.504890 2.197029 9 C 3.216493 2.907756 3.505772 4.561595 2.546706 10 H 3.380000 2.869610 4.063064 5.138963 3.385486 11 H 3.585537 3.089810 3.715650 4.724440 2.710201 12 H 4.144176 3.967611 4.277518 5.282417 3.146469 13 C 1.462095 2.164242 2.501505 2.887167 3.496274 14 O 2.432610 3.305801 2.983608 2.978483 4.111593 15 O 2.317686 2.423554 3.657362 4.190153 4.439539 16 C 3.670708 3.865689 4.900837 5.262257 5.770667 17 H 4.309595 4.273585 5.648651 6.136373 6.370236 18 H 4.064169 4.269466 5.189374 5.374245 6.234609 19 H 3.990698 4.412379 5.064846 5.360391 5.902343 6 7 8 9 10 6 H 0.000000 7 C 2.237856 0.000000 8 H 3.074433 1.096109 0.000000 9 C 2.954033 1.483554 2.189501 0.000000 10 H 3.952055 2.147998 2.533062 1.101496 0.000000 11 H 2.836341 2.165609 3.112128 1.099640 1.769144 12 H 3.345667 2.146472 2.585978 1.102277 1.766248 13 C 4.540250 3.243079 2.948227 4.360129 4.301774 14 O 5.099824 4.059820 3.611376 5.334416 5.371687 15 O 5.490861 3.835410 3.508205 4.583512 4.182815 16 C 6.834722 5.156325 4.649952 5.915821 5.435868 17 H 7.425582 5.576837 5.088511 6.092421 5.432874 18 H 7.269914 5.827525 5.426126 6.659825 6.241482 19 H 6.969630 5.274297 4.576691 6.157739 5.758963 11 12 13 14 15 11 H 0.000000 12 H 1.769603 0.000000 13 C 4.899042 5.203408 0.000000 14 O 5.916616 6.077877 1.211626 0.000000 15 O 5.147422 5.451933 1.389639 2.260656 0.000000 16 C 6.549413 6.704264 2.415409 2.665749 1.449711 17 H 6.726794 6.853173 3.262973 3.703883 2.001971 18 H 7.185045 7.521579 2.775478 2.810641 2.079776 19 H 6.914079 6.822220 2.633931 2.513291 2.097455 16 17 18 19 16 C 0.000000 17 H 1.094073 0.000000 18 H 1.094252 1.813859 0.000000 19 H 1.095196 1.815802 1.798803 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232278 -0.365287 -0.508729 2 1 0 -0.437712 0.392137 -1.267129 3 6 0 -1.087608 -1.491413 -0.327057 4 1 0 -0.790557 -2.525936 -0.359262 5 6 0 -2.306535 -0.928853 0.010716 6 1 0 -3.299258 -1.306980 -0.133049 7 6 0 -1.953038 0.376097 0.469397 8 1 0 -1.292172 0.501015 1.334907 9 6 0 -2.723379 1.582563 0.079591 10 1 0 -2.061928 2.446177 -0.093458 11 1 0 -3.312443 1.440327 -0.838004 12 1 0 -3.429160 1.881602 0.871718 13 6 0 1.151208 -0.413537 -0.038241 14 8 0 1.753221 -1.278483 0.559661 15 8 0 1.770543 0.790401 -0.351373 16 6 0 3.156302 0.930288 0.050828 17 1 0 3.352089 1.994294 -0.112125 18 1 0 3.776732 0.296984 -0.590560 19 1 0 3.276274 0.645891 1.101627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768638 0.9255735 0.7556863 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1427913066 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000018 -0.000029 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426688919525E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9986 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 0.000017342 0.000012850 0.000003024 2 1 0.000002799 0.000003034 0.000001242 3 6 -0.000010158 -0.000021886 -0.000002028 4 1 -0.000002115 -0.000001719 0.000003564 5 6 0.000002307 0.000006709 -0.000011181 6 1 0.000000685 -0.000000741 0.000000108 7 6 -0.000013855 -0.000002949 0.000007590 8 1 0.000001504 0.000001629 0.000000424 9 6 -0.000000029 0.000003733 0.000000648 10 1 -0.000000884 0.000002010 -0.000000611 11 1 0.000000824 -0.000000230 -0.000000220 12 1 0.000000463 -0.000000935 -0.000000693 13 6 0.000008539 -0.000001053 -0.000004833 14 8 -0.000001070 -0.000000271 0.000001418 15 8 -0.000009419 0.000002377 0.000004788 16 6 0.000002634 -0.000000441 -0.000004434 17 1 -0.000000903 -0.000002124 -0.000001398 18 1 -0.000000587 -0.000001748 0.000000505 19 1 0.000001920 0.000001754 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021886 RMS 0.000005664 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 0.000025063 RMS 0.000005391 Search for a saddle point. Step number 40 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06692 0.00010 0.00032 0.00133 0.01439 Eigenvalues --- 0.01627 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06034 0.06068 Eigenvalues --- 0.08601 0.08795 0.09289 0.09653 0.10664 Eigenvalues --- 0.11254 0.11371 0.11939 0.12031 0.13090 Eigenvalues --- 0.14075 0.14461 0.15076 0.17287 0.17788 Eigenvalues --- 0.18399 0.21811 0.25864 0.25917 0.26009 Eigenvalues --- 0.26026 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28521 0.32098 0.36041 0.40622 Eigenvalues --- 0.42688 0.49631 0.53017 0.60736 0.90368 Eigenvalues --- 0.92799 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41946 0.36608 0.36066 0.29881 0.24411 D12 D14 A5 D4 D10 1 -0.21386 0.20336 0.19869 0.18530 -0.15734 RFO step: Lambda0=4.443493837D-10 Lambda=-1.99143310D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196728 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000426 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 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69427 -0.00003 0.00000 -0.00006 -0.00006 2.69421 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61599 -0.00001 0.00000 0.00000 0.00000 2.61599 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69791 0.00000 0.00000 0.00002 0.00002 2.69793 R8 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07134 R9 2.80351 0.00000 0.00000 0.00000 0.00000 2.80351 R10 2.08153 0.00000 0.00000 0.00001 0.00001 2.08154 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08300 0.00000 0.00000 -0.00001 -0.00001 2.08299 R13 2.28964 0.00000 0.00000 0.00001 0.00001 2.28965 R14 2.62604 0.00000 0.00000 -0.00001 -0.00001 2.62603 R15 2.73956 0.00000 0.00000 -0.00002 -0.00002 2.73954 R16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R17 2.06784 0.00000 0.00000 -0.00001 -0.00001 2.06783 R18 2.06962 0.00000 0.00000 0.00006 0.00006 2.06968 A1 2.12209 0.00000 0.00000 -0.00004 -0.00004 2.12205 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09508 0.00000 0.00000 0.00003 0.00003 2.09511 A4 2.20127 0.00001 0.00000 -0.00001 -0.00001 2.20126 A5 1.81147 -0.00001 0.00000 0.00002 0.00002 1.81148 A6 2.26610 0.00001 0.00000 -0.00001 -0.00001 2.26609 A7 2.26445 0.00001 0.00000 0.00003 0.00003 2.26448 A8 1.80474 -0.00002 0.00000 -0.00004 -0.00004 1.80470 A9 2.20781 0.00001 0.00000 0.00002 0.00002 2.20783 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12979 0.00000 0.00000 -0.00002 -0.00002 2.12977 A12 2.01292 0.00000 0.00000 0.00002 0.00002 2.01295 A13 1.94665 0.00000 0.00000 -0.00007 -0.00007 1.94658 A14 1.97384 0.00000 0.00000 0.00003 0.00003 1.97387 A15 1.94365 0.00000 0.00000 0.00006 0.00006 1.94371 A16 1.86711 0.00000 0.00000 -0.00002 -0.00002 1.86709 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.86686 0.00000 0.00000 0.00002 0.00002 1.86687 A19 2.28168 0.00000 0.00000 -0.00002 -0.00002 2.28166 A20 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A21 2.10392 0.00000 0.00000 0.00002 0.00002 2.10395 A22 2.03432 0.00001 0.00000 0.00016 0.00016 2.03448 A23 1.79628 0.00000 0.00000 0.00017 0.00017 1.79645 A24 1.90024 0.00000 0.00000 -0.00034 -0.00034 1.89990 A25 1.92393 0.00000 0.00000 0.00019 0.00019 1.92412 A26 1.95421 0.00000 0.00000 -0.00004 -0.00004 1.95417 A27 1.95610 0.00000 0.00000 -0.00005 -0.00005 1.95606 A28 1.92835 0.00000 0.00000 0.00006 0.00006 1.92841 D1 2.17186 0.00000 0.00000 0.00002 0.00002 2.17188 D2 -1.06190 0.00000 0.00000 -0.00002 -0.00002 -1.06191 D3 -0.59719 0.00000 0.00000 0.00005 0.00005 -0.59714 D4 2.45224 0.00000 0.00000 0.00001 0.00001 2.45225 D5 -2.83856 0.00000 0.00000 -0.00015 -0.00015 -2.83870 D6 0.33422 0.00000 0.00000 -0.00008 -0.00008 0.33414 D7 -0.04651 0.00000 0.00000 -0.00018 -0.00018 -0.04670 D8 3.12627 0.00000 0.00000 -0.00012 -0.00012 3.12615 D9 2.66837 0.00000 0.00000 0.00000 0.00000 2.66837 D10 -0.35804 -0.00001 0.00000 -0.00004 -0.00004 -0.35808 D11 -0.57019 0.00000 0.00000 -0.00004 -0.00004 -0.57023 D12 2.68659 -0.00001 0.00000 -0.00008 -0.00008 2.68651 D13 -1.06054 0.00000 0.00000 -0.00001 -0.00001 -1.06054 D14 2.38666 0.00000 0.00000 -0.00001 -0.00001 2.38665 D15 2.19121 0.00000 0.00000 -0.00004 -0.00004 2.19116 D16 -0.64478 0.00000 0.00000 -0.00005 -0.00005 -0.64482 D17 -2.47581 0.00000 0.00000 0.00125 0.00125 -2.47455 D18 -0.37039 0.00000 0.00000 0.00119 0.00119 -0.36920 D19 1.73251 0.00000 0.00000 0.00127 0.00127 1.73378 D20 0.95677 0.00000 0.00000 0.00126 0.00126 0.95802 D21 3.06219 0.00000 0.00000 0.00119 0.00119 3.06338 D22 -1.11810 0.00000 0.00000 0.00127 0.00127 -1.11682 D23 3.13386 0.00000 0.00000 0.00003 0.00003 3.13390 D24 0.01971 0.00000 0.00000 0.00009 0.00009 0.01980 D25 -2.95016 0.00000 0.00000 0.00492 0.00492 -2.94524 D26 1.25696 0.00000 0.00000 0.00503 0.00503 1.26199 D27 -0.86094 0.00000 0.00000 0.00505 0.00505 -0.85589 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008582 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-9.734960D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195253 0.432192 -0.482252 2 1 0 0.291935 -0.280057 -1.303483 3 6 0 1.151331 1.469751 -0.277214 4 1 0 0.940952 2.524132 -0.217728 5 6 0 2.336179 0.788137 -0.058394 6 1 0 3.347167 1.095705 -0.238528 7 6 0 1.901367 -0.515246 0.329430 8 1 0 1.283687 -0.651727 1.224580 9 6 0 2.543569 -1.746559 -0.192460 10 1 0 1.802681 -2.538818 -0.384079 11 1 0 3.089256 -1.582979 -1.133033 12 1 0 3.265542 -2.160273 0.530450 13 6 0 -1.149648 0.554989 0.077998 14 8 0 -1.641037 1.417709 0.772477 15 8 0 -1.885175 -0.568805 -0.278613 16 6 0 -3.252157 -0.627881 0.200451 17 1 0 -3.544177 -1.659132 -0.019200 18 1 0 -3.854085 0.095682 -0.357682 19 1 0 -3.287562 -0.409670 1.273137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091360 0.000000 3 C 1.425712 2.203093 0.000000 4 H 2.236571 3.076290 1.076809 0.000000 5 C 2.211316 2.621110 1.384322 2.232874 0.000000 6 H 3.230204 3.515863 2.227803 2.798341 1.071981 7 C 2.113598 2.304776 2.206986 3.234130 1.427681 8 H 2.296268 2.740951 2.602609 3.504825 2.197036 9 C 3.216446 2.907723 3.505733 4.561559 2.546697 10 H 3.379404 2.868738 4.062549 5.138455 3.385162 11 H 3.586040 3.090576 3.715796 4.724548 2.710011 12 H 4.144047 3.967476 4.277767 5.282721 3.146994 13 C 1.462094 2.164244 2.501494 2.887142 3.496278 14 O 2.432601 3.305812 2.983601 2.978480 4.111563 15 O 2.317680 2.423538 3.657332 4.190102 4.439551 16 C 3.670759 3.865667 4.900911 5.262339 5.770754 17 H 4.309454 4.273990 5.648387 6.136407 6.369400 18 H 4.065205 4.269098 5.191217 5.376740 6.236060 19 H 3.990003 4.412320 5.063555 5.358190 5.902049 6 7 8 9 10 6 H 0.000000 7 C 2.237873 0.000000 8 H 3.074435 1.096106 0.000000 9 C 2.954041 1.483552 2.189512 0.000000 10 H 3.951757 2.147948 2.533427 1.101502 0.000000 11 H 2.835843 2.165625 3.112178 1.099641 1.769134 12 H 3.346548 2.146508 2.585591 1.102272 1.766246 13 C 4.540255 3.243041 2.948209 4.360060 4.301326 14 O 5.099803 4.059708 3.611228 5.334287 5.371305 15 O 5.490865 3.835425 3.508297 4.583481 4.182386 16 C 6.834802 5.156368 4.650084 5.915763 5.435507 17 H 7.424814 5.575301 5.086269 6.090839 5.431011 18 H 7.271333 5.828430 5.427603 6.659664 6.240216 19 H 6.969284 5.275104 4.577911 6.159329 5.761095 11 12 13 14 15 11 H 0.000000 12 H 1.769611 0.000000 13 C 4.899573 5.203006 0.000000 14 O 5.916989 6.077421 1.211631 0.000000 15 O 5.148159 5.451352 1.389634 2.260670 0.000000 16 C 6.550107 6.703546 2.415516 2.665963 1.449701 17 H 6.726727 6.850222 3.262752 3.703464 2.002099 18 H 7.185336 7.521118 2.777545 2.814711 2.079520 19 H 6.915932 6.823443 2.632413 2.510184 2.097604 16 17 18 19 16 C 0.000000 17 H 1.094076 0.000000 18 H 1.094246 1.813832 0.000000 19 H 1.095228 1.815803 1.798861 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232295 -0.365293 -0.508711 2 1 0 -0.437689 0.392152 -1.267102 3 6 0 -1.087659 -1.491366 -0.327146 4 1 0 -0.790631 -2.525897 -0.359364 5 6 0 -2.306589 -0.928798 0.010601 6 1 0 -3.299323 -1.306867 -0.133223 7 6 0 -1.953021 0.376097 0.469419 8 1 0 -1.292197 0.500891 1.334975 9 6 0 -2.723268 1.582631 0.079651 10 1 0 -2.061582 2.445849 -0.094515 11 1 0 -3.313222 1.440138 -0.837333 12 1 0 -3.428181 1.882461 0.872245 13 6 0 1.151176 -0.413595 -0.038187 14 8 0 1.753089 -1.278536 0.559833 15 8 0 1.770584 0.790287 -0.351374 16 6 0 3.156349 0.930315 0.050718 17 1 0 3.350695 1.995322 -0.107370 18 1 0 3.777050 0.300850 -0.594169 19 1 0 3.277533 0.641150 1.100109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767750 0.9255790 0.7556932 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1428803130 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000008 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426689030344E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 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 0.000000982 -0.000010938 -0.000004347 2 1 0.000000007 -0.000000402 -0.000000173 3 6 0.000005299 0.000007746 0.000003297 4 1 -0.000000598 0.000000038 0.000002217 5 6 -0.000001195 0.000000475 -0.000004705 6 1 0.000000043 -0.000000956 -0.000000262 7 6 -0.000004423 0.000002631 0.000003149 8 1 0.000001281 0.000000130 0.000000489 9 6 -0.000001670 0.000000670 -0.000000929 10 1 -0.000000093 0.000000117 0.000000047 11 1 0.000000099 0.000000354 0.000000431 12 1 -0.000000299 -0.000000542 0.000000149 13 6 -0.000005204 0.000005190 0.000001108 14 8 0.000000932 -0.000004757 -0.000000376 15 8 0.000001392 -0.000010772 -0.000002016 16 6 0.000000788 0.000010434 0.000003557 17 1 0.000006588 0.000000863 -0.000003197 18 1 -0.000001350 -0.000001646 0.000002590 19 1 -0.000002580 0.000001365 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010938 RMS 0.000003530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014132 RMS 0.000003942 Search for a saddle point. Step number 41 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06692 0.00007 0.00027 0.00133 0.01439 Eigenvalues --- 0.01628 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05916 0.06034 0.06068 Eigenvalues --- 0.08601 0.08795 0.09290 0.09653 0.10664 Eigenvalues --- 0.11256 0.11372 0.11940 0.12032 0.13090 Eigenvalues --- 0.14076 0.14464 0.15079 0.17288 0.17792 Eigenvalues --- 0.18399 0.21813 0.25865 0.25918 0.26009 Eigenvalues --- 0.26027 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28522 0.32099 0.36041 0.40623 Eigenvalues --- 0.42689 0.49634 0.53024 0.60736 0.90368 Eigenvalues --- 0.92801 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41942 0.36609 0.36067 0.29881 0.24404 D12 D14 A5 D4 D10 1 -0.21384 0.20337 0.19873 0.18529 -0.15737 RFO step: Lambda0=9.787349889D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174973 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000343 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 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69421 0.00001 0.00000 0.00003 0.00003 2.69423 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61599 -0.00001 0.00000 0.00001 0.00001 2.61600 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69793 0.00000 0.00000 -0.00001 -0.00001 2.69792 R8 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R9 2.80351 0.00000 0.00000 0.00000 0.00000 2.80350 R10 2.08154 0.00000 0.00000 0.00001 0.00001 2.08154 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08299 0.00000 0.00000 -0.00001 -0.00001 2.08299 R13 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R14 2.62603 0.00000 0.00000 0.00000 0.00000 2.62602 R15 2.73954 0.00000 0.00000 0.00001 0.00001 2.73954 R16 2.06750 0.00000 0.00000 -0.00001 -0.00001 2.06750 R17 2.06783 0.00000 0.00000 -0.00002 -0.00002 2.06781 R18 2.06968 0.00000 0.00000 0.00003 0.00003 2.06971 A1 2.12205 0.00000 0.00000 0.00002 0.00002 2.12207 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09511 0.00000 0.00000 -0.00002 -0.00002 2.09509 A4 2.20126 0.00001 0.00000 0.00001 0.00001 2.20127 A5 1.81148 -0.00001 0.00000 -0.00003 -0.00003 1.81146 A6 2.26609 0.00001 0.00000 0.00001 0.00001 2.26611 A7 2.26448 0.00001 0.00000 0.00000 0.00000 2.26448 A8 1.80470 -0.00001 0.00000 0.00001 0.00001 1.80471 A9 2.20783 0.00001 0.00000 -0.00001 -0.00001 2.20782 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12977 0.00000 0.00000 0.00003 0.00003 2.12980 A12 2.01295 0.00000 0.00000 -0.00001 -0.00001 2.01293 A13 1.94658 0.00000 0.00000 -0.00003 -0.00003 1.94654 A14 1.97387 0.00000 0.00000 0.00000 0.00000 1.97387 A15 1.94371 0.00000 0.00000 0.00004 0.00004 1.94375 A16 1.86709 0.00000 0.00000 -0.00001 -0.00001 1.86708 A17 1.85948 0.00000 0.00000 -0.00002 -0.00002 1.85946 A18 1.86687 0.00000 0.00000 0.00002 0.00002 1.86689 A19 2.28166 0.00000 0.00000 0.00000 0.00000 2.28165 A20 1.89718 0.00000 0.00000 -0.00002 -0.00002 1.89716 A21 2.10395 0.00000 0.00000 0.00002 0.00002 2.10396 A22 2.03448 -0.00001 0.00000 0.00002 0.00002 2.03450 A23 1.79645 -0.00001 0.00000 -0.00001 -0.00001 1.79645 A24 1.89990 0.00001 0.00000 -0.00024 -0.00024 1.89966 A25 1.92412 0.00001 0.00000 0.00025 0.00025 1.92437 A26 1.95417 0.00000 0.00000 -0.00001 -0.00001 1.95416 A27 1.95606 0.00000 0.00000 0.00001 0.00001 1.95606 A28 1.92841 0.00000 0.00000 0.00000 0.00000 1.92840 D1 2.17188 0.00000 0.00000 0.00008 0.00008 2.17196 D2 -1.06191 0.00000 0.00000 0.00005 0.00005 -1.06186 D3 -0.59714 0.00000 0.00000 0.00006 0.00006 -0.59708 D4 2.45225 0.00000 0.00000 0.00004 0.00004 2.45229 D5 -2.83870 0.00000 0.00000 -0.00010 -0.00010 -2.83881 D6 0.33414 0.00000 0.00000 0.00000 0.00000 0.33414 D7 -0.04670 0.00000 0.00000 -0.00008 -0.00008 -0.04678 D8 3.12615 0.00000 0.00000 0.00002 0.00002 3.12617 D9 2.66837 0.00000 0.00000 -0.00008 -0.00008 2.66829 D10 -0.35808 0.00000 0.00000 -0.00009 -0.00009 -0.35816 D11 -0.57023 0.00000 0.00000 -0.00010 -0.00010 -0.57033 D12 2.68651 0.00000 0.00000 -0.00011 -0.00011 2.68640 D13 -1.06054 0.00000 0.00000 0.00006 0.00006 -1.06048 D14 2.38665 0.00000 0.00000 0.00001 0.00001 2.38667 D15 2.19116 0.00000 0.00000 0.00006 0.00006 2.19122 D16 -0.64482 0.00000 0.00000 0.00001 0.00001 -0.64481 D17 -2.47455 0.00000 0.00000 0.00084 0.00084 -2.47371 D18 -0.36920 0.00000 0.00000 0.00081 0.00081 -0.36839 D19 1.73378 0.00000 0.00000 0.00086 0.00086 1.73465 D20 0.95802 0.00000 0.00000 0.00080 0.00080 0.95882 D21 3.06338 0.00000 0.00000 0.00077 0.00077 3.06414 D22 -1.11682 0.00000 0.00000 0.00082 0.00082 -1.11601 D23 3.13390 0.00000 0.00000 0.00026 0.00026 3.13416 D24 0.01980 0.00000 0.00000 0.00036 0.00036 0.02016 D25 -2.94524 0.00000 0.00000 0.00421 0.00421 -2.94104 D26 1.26199 0.00000 0.00000 0.00433 0.00433 1.26631 D27 -0.85589 0.00000 0.00000 0.00433 0.00433 -0.85156 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007944 0.001800 NO RMS Displacement 0.001750 0.001200 NO Predicted change in Energy=-4.243723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195276 0.432318 -0.481999 2 1 0 0.291895 -0.279691 -1.303444 3 6 0 1.151384 1.469815 -0.276687 4 1 0 0.941022 2.524175 -0.216803 5 6 0 2.336238 0.788089 -0.058205 6 1 0 3.347215 1.095666 -0.238383 7 6 0 1.901432 -0.515378 0.329318 8 1 0 1.283815 -0.652074 1.224480 9 6 0 2.543508 -1.746593 -0.192957 10 1 0 1.802428 -2.538458 -0.385486 11 1 0 3.089774 -1.582630 -1.133126 12 1 0 3.264906 -2.161045 0.530101 13 6 0 -1.149588 0.554970 0.078380 14 8 0 -1.640886 1.417449 0.773219 15 8 0 -1.885132 -0.568719 -0.278519 16 6 0 -3.252197 -0.627803 0.200317 17 1 0 -3.542755 -1.660272 -0.015505 18 1 0 -3.854714 0.092800 -0.360982 19 1 0 -3.288544 -0.405467 1.272139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091358 0.000000 3 C 1.425726 2.203116 0.000000 4 H 2.236589 3.076332 1.076807 0.000000 5 C 2.211309 2.621089 1.384328 2.232885 0.000000 6 H 3.230185 3.515813 2.227808 2.798369 1.071981 7 C 2.113606 2.304793 2.206991 3.234118 1.427675 8 H 2.296279 2.740981 2.602587 3.504763 2.197031 9 C 3.216426 2.907705 3.505753 4.561578 2.546710 10 H 3.379018 2.868168 4.062259 5.138163 3.384963 11 H 3.586377 3.091082 3.715948 4.724683 2.709904 12 H 4.143972 3.967389 4.277970 5.282952 3.147367 13 C 1.462096 2.164247 2.501497 2.887135 3.496280 14 O 2.432600 3.305821 2.983591 2.978461 4.111553 15 O 2.317667 2.423521 3.657329 4.190101 4.439530 16 C 3.670761 3.865626 4.900925 5.262323 5.770804 17 H 4.309226 4.274264 5.648062 6.136316 6.368583 18 H 4.065997 4.268646 5.192715 5.378797 6.237225 19 H 3.989472 4.412367 5.062460 5.356209 5.901911 6 7 8 9 10 6 H 0.000000 7 C 2.237864 0.000000 8 H 3.074440 1.096107 0.000000 9 C 2.954056 1.483551 2.189504 0.000000 10 H 3.951564 2.147928 2.533652 1.101506 0.000000 11 H 2.835509 2.165624 3.112190 1.099640 1.769132 12 H 3.347164 2.146530 2.585319 1.102269 1.766234 13 C 4.540256 3.243044 2.948211 4.360019 4.301030 14 O 5.099807 4.059665 3.611154 5.334211 5.371052 15 O 5.490832 3.835411 3.508301 4.583400 4.182034 16 C 6.834840 5.156469 4.650259 5.915788 5.435347 17 H 7.424052 5.573944 5.084270 6.089461 5.429464 18 H 7.272451 5.829203 5.428905 6.659492 6.239180 19 H 6.969101 5.276063 4.579252 6.161003 5.763277 11 12 13 14 15 11 H 0.000000 12 H 1.769621 0.000000 13 C 4.899925 5.202743 0.000000 14 O 5.917243 6.077130 1.211630 0.000000 15 O 5.148597 5.450895 1.389632 2.260680 0.000000 16 C 6.550600 6.703150 2.415530 2.666008 1.449704 17 H 6.726481 6.847825 3.262416 3.702913 2.002093 18 H 7.185344 7.520826 2.779271 2.818181 2.079341 19 H 6.917655 6.824982 2.631090 2.507333 2.097798 16 17 18 19 16 C 0.000000 17 H 1.094073 0.000000 18 H 1.094236 1.813818 0.000000 19 H 1.095243 1.815816 1.798862 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232294 -0.365274 -0.508709 2 1 0 -0.437667 0.392202 -1.267071 3 6 0 -1.087657 -1.491374 -0.327191 4 1 0 -0.790617 -2.525900 -0.359369 5 6 0 -2.306607 -0.928791 0.010484 6 1 0 -3.299338 -1.306824 -0.133456 7 6 0 -1.953055 0.376059 0.469422 8 1 0 -1.292263 0.500778 1.335015 9 6 0 -2.723224 1.582657 0.079700 10 1 0 -2.061389 2.445625 -0.095163 11 1 0 -3.313747 1.440007 -0.836892 12 1 0 -3.427571 1.882989 0.872602 13 6 0 1.151164 -0.413591 -0.038137 14 8 0 1.753029 -1.278519 0.559945 15 8 0 1.770554 0.790316 -0.351254 16 6 0 3.156408 0.930251 0.050575 17 1 0 3.349431 1.996130 -0.103182 18 1 0 3.777223 0.304219 -0.597518 19 1 0 3.278862 0.636778 1.098638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767740 0.9255793 0.7556952 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1429948183 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000007 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426689059137E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 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 0.000005448 0.000006461 0.000001919 2 1 0.000001096 0.000000985 0.000000399 3 6 -0.000004242 -0.000008172 -0.000001356 4 1 -0.000000508 -0.000000519 0.000000529 5 6 0.000000231 0.000000613 -0.000001840 6 1 0.000000197 -0.000000140 0.000000134 7 6 -0.000003752 0.000000092 0.000001052 8 1 0.000000328 0.000000303 0.000000148 9 6 0.000001034 0.000001565 -0.000001034 10 1 -0.000000460 0.000000531 0.000000254 11 1 0.000000372 -0.000000598 -0.000000034 12 1 -0.000000170 -0.000000148 0.000000200 13 6 0.000003383 -0.000001047 -0.000001755 14 8 -0.000000540 0.000000368 0.000000359 15 8 -0.000003442 0.000001891 0.000002486 16 6 0.000000721 -0.000000714 -0.000002465 17 1 -0.000001525 -0.000000867 -0.000000252 18 1 0.000000864 -0.000000733 -0.000000067 19 1 0.000000964 0.000000128 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008172 RMS 0.000002060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009664 RMS 0.000001669 Search for a saddle point. Step number 42 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06686 0.00010 0.00024 0.00133 0.01439 Eigenvalues --- 0.01629 0.02193 0.02721 0.02982 0.04505 Eigenvalues --- 0.04560 0.04887 0.05915 0.06034 0.06068 Eigenvalues --- 0.08601 0.08795 0.09290 0.09653 0.10664 Eigenvalues --- 0.11257 0.11372 0.11940 0.12032 0.13090 Eigenvalues --- 0.14077 0.14464 0.15075 0.17287 0.17796 Eigenvalues --- 0.18398 0.21814 0.25864 0.25918 0.26009 Eigenvalues --- 0.26027 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28522 0.32098 0.36041 0.40624 Eigenvalues --- 0.42690 0.49635 0.53029 0.60735 0.90368 Eigenvalues --- 0.92798 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41945 0.36612 0.36074 0.29877 0.24401 D12 D14 A5 D4 D10 1 -0.21392 0.20340 0.19873 0.18530 -0.15749 RFO step: Lambda0=7.176537142D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062531 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69423 -0.00001 0.00000 -0.00002 -0.00002 2.69421 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69792 0.00000 0.00000 0.00001 0.00001 2.69792 R8 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R9 2.80350 0.00000 0.00000 0.00000 0.00000 2.80351 R10 2.08154 0.00000 0.00000 0.00001 0.00001 2.08155 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08299 0.00000 0.00000 0.00000 0.00000 2.08298 R13 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R14 2.62602 0.00000 0.00000 0.00000 0.00000 2.62603 R15 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73954 R16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R17 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R18 2.06971 0.00000 0.00000 -0.00001 -0.00001 2.06970 A1 2.12207 0.00000 0.00000 -0.00002 -0.00002 2.12205 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09509 0.00000 0.00000 0.00001 0.00001 2.09511 A4 2.20127 0.00000 0.00000 0.00000 0.00000 2.20127 A5 1.81146 0.00000 0.00000 0.00001 0.00001 1.81147 A6 2.26611 0.00000 0.00000 0.00000 0.00000 2.26610 A7 2.26448 0.00000 0.00000 0.00001 0.00001 2.26448 A8 1.80471 -0.00001 0.00000 -0.00001 -0.00001 1.80470 A9 2.20782 0.00000 0.00000 0.00000 0.00000 2.20783 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12980 0.00000 0.00000 0.00000 0.00000 2.12979 A12 2.01293 0.00000 0.00000 0.00000 0.00000 2.01293 A13 1.94654 0.00000 0.00000 -0.00004 -0.00004 1.94651 A14 1.97387 0.00000 0.00000 0.00002 0.00002 1.97389 A15 1.94375 0.00000 0.00000 0.00002 0.00002 1.94377 A16 1.86708 0.00000 0.00000 -0.00001 -0.00001 1.86708 A17 1.85946 0.00000 0.00000 -0.00001 -0.00001 1.85945 A18 1.86689 0.00000 0.00000 0.00001 0.00001 1.86691 A19 2.28165 0.00000 0.00000 0.00000 0.00000 2.28165 A20 1.89716 0.00000 0.00000 0.00001 0.00001 1.89717 A21 2.10396 0.00000 0.00000 -0.00001 -0.00001 2.10395 A22 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03449 A23 1.79645 0.00000 0.00000 0.00000 0.00000 1.79644 A24 1.89966 0.00000 0.00000 0.00009 0.00009 1.89975 A25 1.92437 0.00000 0.00000 -0.00008 -0.00008 1.92429 A26 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A27 1.95606 0.00000 0.00000 0.00000 0.00000 1.95607 A28 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 D1 2.17196 0.00000 0.00000 -0.00002 -0.00002 2.17193 D2 -1.06186 0.00000 0.00000 -0.00003 -0.00003 -1.06188 D3 -0.59708 0.00000 0.00000 -0.00001 -0.00001 -0.59709 D4 2.45229 0.00000 0.00000 -0.00001 -0.00001 2.45228 D5 -2.83881 0.00000 0.00000 0.00001 0.00001 -2.83879 D6 0.33414 0.00000 0.00000 -0.00001 -0.00001 0.33413 D7 -0.04678 0.00000 0.00000 0.00000 0.00000 -0.04678 D8 3.12617 0.00000 0.00000 -0.00003 -0.00003 3.12615 D9 2.66829 0.00000 0.00000 0.00002 0.00002 2.66831 D10 -0.35816 0.00000 0.00000 0.00001 0.00001 -0.35815 D11 -0.57033 0.00000 0.00000 0.00002 0.00002 -0.57031 D12 2.68640 0.00000 0.00000 0.00001 0.00001 2.68641 D13 -1.06048 0.00000 0.00000 -0.00002 -0.00002 -1.06050 D14 2.38667 0.00000 0.00000 -0.00001 -0.00001 2.38666 D15 2.19122 0.00000 0.00000 -0.00003 -0.00003 2.19119 D16 -0.64481 0.00000 0.00000 -0.00002 -0.00002 -0.64483 D17 -2.47371 0.00000 0.00000 0.00061 0.00061 -2.47310 D18 -0.36839 0.00000 0.00000 0.00059 0.00059 -0.36780 D19 1.73465 0.00000 0.00000 0.00064 0.00064 1.73528 D20 0.95882 0.00000 0.00000 0.00062 0.00062 0.95944 D21 3.06414 0.00000 0.00000 0.00060 0.00060 3.06474 D22 -1.11601 0.00000 0.00000 0.00064 0.00064 -1.11536 D23 3.13416 0.00000 0.00000 -0.00009 -0.00009 3.13407 D24 0.02016 0.00000 0.00000 -0.00011 -0.00011 0.02005 D25 -2.94104 0.00000 0.00000 -0.00142 -0.00142 -2.94246 D26 1.26631 0.00000 0.00000 -0.00145 -0.00145 1.26486 D27 -0.85156 0.00000 0.00000 -0.00146 -0.00146 -0.85302 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.046821D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195265 0.432272 -0.482107 2 1 0 0.291900 -0.279833 -1.303467 3 6 0 1.151350 1.469804 -0.276949 4 1 0 0.940968 2.524169 -0.217220 5 6 0 2.336217 0.788137 -0.058363 6 1 0 3.347191 1.095711 -0.238565 7 6 0 1.901426 -0.515285 0.329336 8 1 0 1.283815 -0.651871 1.224519 9 6 0 2.543523 -1.746559 -0.192773 10 1 0 1.802352 -2.538229 -0.385772 11 1 0 3.090288 -1.582609 -1.132653 12 1 0 3.264455 -2.161278 0.530594 13 6 0 -1.149599 0.554962 0.078258 14 8 0 -1.640919 1.417519 0.772985 15 8 0 -1.885136 -0.568775 -0.278509 16 6 0 -3.252158 -0.627865 0.200439 17 1 0 -3.543197 -1.659933 -0.016658 18 1 0 -3.854503 0.093718 -0.359788 19 1 0 -3.288161 -0.406903 1.272553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091359 0.000000 3 C 1.425714 2.203094 0.000000 4 H 2.236576 3.076305 1.076807 0.000000 5 C 2.211306 2.621083 1.384326 2.232882 0.000000 6 H 3.230185 3.515813 2.227810 2.798366 1.071980 7 C 2.113596 2.304790 2.206983 3.234113 1.427678 8 H 2.296275 2.740989 2.602586 3.504765 2.197034 9 C 3.216417 2.907703 3.505742 4.561568 2.546710 10 H 3.378740 2.867748 4.062016 5.137924 3.384807 11 H 3.586658 3.091501 3.716037 4.724745 2.709827 12 H 4.143910 3.967329 4.278095 5.283108 3.147626 13 C 1.462095 2.164247 2.501494 2.887136 3.496276 14 O 2.432600 3.305820 2.983599 2.978477 4.111554 15 O 2.317675 2.423532 3.657329 4.190098 4.439538 16 C 3.670761 3.865644 4.900918 5.262325 5.770786 17 H 4.309300 4.274169 5.648166 6.136341 6.368854 18 H 4.065736 4.268809 5.192210 5.378101 6.236834 19 H 3.989650 4.412353 5.062830 5.356878 5.901957 6 7 8 9 10 6 H 0.000000 7 C 2.237869 0.000000 8 H 3.074439 1.096107 0.000000 9 C 2.954061 1.483551 2.189504 0.000000 10 H 3.951419 2.147905 2.533824 1.101510 0.000000 11 H 2.835276 2.165638 3.112215 1.099639 1.769130 12 H 3.347600 2.146543 2.585107 1.102268 1.766228 13 C 4.540254 3.243026 2.948196 4.360001 4.300833 14 O 5.099808 4.059651 3.611139 5.334196 5.370920 15 O 5.490842 3.835412 3.508311 4.583399 4.181844 16 C 6.834825 5.156424 4.650200 5.915743 5.435182 17 H 7.424302 5.574392 5.084954 6.089884 5.429783 18 H 7.272076 5.828936 5.428466 6.659524 6.239217 19 H 6.969162 5.275720 4.578786 6.160390 5.762458 11 12 13 14 15 11 H 0.000000 12 H 1.769628 0.000000 13 C 4.900220 5.202542 0.000000 14 O 5.917479 6.076944 1.211630 0.000000 15 O 5.149006 5.450596 1.389634 2.260674 0.000000 16 C 6.550976 6.702731 2.415525 2.665988 1.449701 17 H 6.727151 6.847989 3.262527 3.703095 2.002089 18 H 7.185926 7.520462 2.778694 2.817016 2.079402 19 H 6.917508 6.823864 2.631535 2.508284 2.097732 16 17 18 19 16 C 0.000000 17 H 1.094075 0.000000 18 H 1.094238 1.813820 0.000000 19 H 1.095239 1.815818 1.798861 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232303 -0.365290 -0.508712 2 1 0 -0.437682 0.392167 -1.267093 3 6 0 -1.087668 -1.491371 -0.327185 4 1 0 -0.790634 -2.525899 -0.359368 5 6 0 -2.306611 -0.928788 0.010507 6 1 0 -3.299347 -1.306821 -0.133400 7 6 0 -1.953037 0.376066 0.469426 8 1 0 -1.292239 0.500790 1.335012 9 6 0 -2.723203 1.582665 0.079698 10 1 0 -2.061278 2.445443 -0.095780 11 1 0 -3.314208 1.439839 -0.836555 12 1 0 -3.427083 1.883408 0.872857 13 6 0 1.151157 -0.413596 -0.038151 14 8 0 1.753031 -1.278514 0.559939 15 8 0 1.770562 0.790294 -0.351310 16 6 0 3.156383 0.930260 0.050613 17 1 0 3.349852 1.995844 -0.104627 18 1 0 3.777165 0.303059 -0.596384 19 1 0 3.278401 0.638255 1.099133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767614 0.9255857 0.7557003 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1432575251 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000001 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426689070335E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9986 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 -0.000000322 -0.000004238 -0.000001705 2 1 -0.000000071 -0.000000223 -0.000000091 3 6 0.000002345 0.000003776 0.000001326 4 1 -0.000000151 0.000000044 0.000000698 5 6 -0.000000276 -0.000000395 -0.000001377 6 1 -0.000000007 -0.000000311 -0.000000052 7 6 -0.000001182 0.000001002 0.000000971 8 1 0.000000283 0.000000125 0.000000067 9 6 -0.000000746 0.000000241 -0.000000320 10 1 0.000000010 -0.000000037 0.000000036 11 1 0.000000005 0.000000067 0.000000064 12 1 -0.000000027 0.000000021 0.000000073 13 6 -0.000000694 0.000000761 0.000000268 14 8 0.000000110 -0.000000874 -0.000000131 15 8 0.000000089 -0.000001604 0.000000005 16 6 0.000000136 0.000001673 0.000000318 17 1 0.000000881 0.000000120 -0.000000548 18 1 -0.000000035 -0.000000305 0.000000393 19 1 -0.000000347 0.000000158 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004947 RMS 0.000001158 Search for a saddle point. Step number 43 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06680 0.00006 0.00022 0.00133 0.01438 Eigenvalues --- 0.01629 0.02193 0.02720 0.02982 0.04505 Eigenvalues --- 0.04560 0.04886 0.05915 0.06033 0.06068 Eigenvalues --- 0.08601 0.08795 0.09290 0.09654 0.10664 Eigenvalues --- 0.11258 0.11372 0.11941 0.12033 0.13091 Eigenvalues --- 0.14078 0.14466 0.15072 0.17286 0.17801 Eigenvalues --- 0.18396 0.21816 0.25864 0.25918 0.26009 Eigenvalues --- 0.26027 0.26372 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28523 0.32098 0.36041 0.40625 Eigenvalues --- 0.42692 0.49637 0.53036 0.60734 0.90367 Eigenvalues --- 0.92796 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41957 0.36623 0.36093 0.29884 0.24400 D12 D14 A5 D4 D10 1 -0.21400 0.20350 0.19873 0.18536 -0.15765 RFO step: Lambda0=1.231975216D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051850 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69792 0.00000 0.00000 0.00000 0.00000 2.69792 R8 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R9 2.80351 0.00000 0.00000 0.00000 0.00000 2.80350 R10 2.08155 0.00000 0.00000 0.00000 0.00000 2.08155 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 R13 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R14 2.62603 0.00000 0.00000 0.00000 0.00000 2.62603 R15 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R17 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R18 2.06970 0.00000 0.00000 -0.00001 -0.00001 2.06969 A1 2.12205 0.00000 0.00000 0.00001 0.00001 2.12206 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A4 2.20127 0.00000 0.00000 0.00000 0.00000 2.20127 A5 1.81147 0.00000 0.00000 -0.00001 -0.00001 1.81146 A6 2.26610 0.00000 0.00000 0.00000 0.00000 2.26611 A7 2.26448 0.00000 0.00000 0.00000 0.00000 2.26448 A8 1.80470 0.00000 0.00000 0.00001 0.00001 1.80470 A9 2.20783 0.00000 0.00000 0.00000 0.00000 2.20782 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12979 0.00000 0.00000 0.00001 0.00001 2.12980 A12 2.01293 0.00000 0.00000 0.00000 0.00000 2.01293 A13 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A14 1.97389 0.00000 0.00000 0.00000 0.00000 1.97389 A15 1.94377 0.00000 0.00000 0.00000 0.00000 1.94377 A16 1.86708 0.00000 0.00000 0.00000 0.00000 1.86708 A17 1.85945 0.00000 0.00000 0.00000 0.00000 1.85945 A18 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A19 2.28165 0.00000 0.00000 0.00001 0.00001 2.28166 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A21 2.10395 0.00000 0.00000 -0.00001 -0.00001 2.10394 A22 2.03449 0.00000 0.00000 -0.00003 -0.00003 2.03446 A23 1.79644 0.00000 0.00000 -0.00004 -0.00004 1.79640 A24 1.89975 0.00000 0.00000 0.00009 0.00009 1.89984 A25 1.92429 0.00000 0.00000 -0.00006 -0.00006 1.92423 A26 1.95416 0.00000 0.00000 0.00001 0.00001 1.95417 A27 1.95607 0.00000 0.00000 0.00001 0.00001 1.95608 A28 1.92840 0.00000 0.00000 -0.00001 -0.00001 1.92839 D1 2.17193 0.00000 0.00000 0.00001 0.00001 2.17194 D2 -1.06188 0.00000 0.00000 0.00001 0.00001 -1.06188 D3 -0.59709 0.00000 0.00000 0.00000 0.00000 -0.59709 D4 2.45228 0.00000 0.00000 0.00000 0.00000 2.45228 D5 -2.83879 0.00000 0.00000 -0.00001 -0.00001 -2.83880 D6 0.33413 0.00000 0.00000 -0.00002 -0.00002 0.33412 D7 -0.04678 0.00000 0.00000 0.00000 0.00000 -0.04678 D8 3.12615 0.00000 0.00000 -0.00001 -0.00001 3.12614 D9 2.66831 0.00000 0.00000 -0.00001 -0.00001 2.66830 D10 -0.35815 0.00000 0.00000 -0.00001 -0.00001 -0.35816 D11 -0.57031 0.00000 0.00000 -0.00001 -0.00001 -0.57032 D12 2.68641 0.00000 0.00000 -0.00001 -0.00001 2.68640 D13 -1.06050 0.00000 0.00000 0.00001 0.00001 -1.06049 D14 2.38666 0.00000 0.00000 0.00000 0.00000 2.38666 D15 2.19119 0.00000 0.00000 0.00001 0.00001 2.19121 D16 -0.64483 0.00000 0.00000 0.00001 0.00001 -0.64483 D17 -2.47310 0.00000 0.00000 0.00008 0.00008 -2.47302 D18 -0.36780 0.00000 0.00000 0.00008 0.00008 -0.36772 D19 1.73528 0.00000 0.00000 0.00009 0.00009 1.73537 D20 0.95944 0.00000 0.00000 0.00008 0.00008 0.95952 D21 3.06474 0.00000 0.00000 0.00007 0.00007 3.06481 D22 -1.11536 0.00000 0.00000 0.00008 0.00008 -1.11528 D23 3.13407 0.00000 0.00000 -0.00003 -0.00003 3.13404 D24 0.02005 0.00000 0.00000 -0.00004 -0.00004 0.02001 D25 -2.94246 0.00000 0.00000 -0.00130 -0.00130 -2.94375 D26 1.26486 0.00000 0.00000 -0.00132 -0.00132 1.26354 D27 -0.85302 0.00000 0.00000 -0.00133 -0.00133 -0.85435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002351 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-2.548328D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195253 0.432216 -0.482189 2 1 0 0.291903 -0.279975 -1.303473 3 6 0 1.151318 1.469794 -0.277128 4 1 0 0.940915 2.524160 -0.217500 5 6 0 2.336197 0.788168 -0.058476 6 1 0 3.347164 1.095740 -0.238715 7 6 0 1.901434 -0.515222 0.329362 8 1 0 1.283821 -0.651723 1.224556 9 6 0 2.543551 -1.746543 -0.192612 10 1 0 1.802384 -2.538218 -0.385604 11 1 0 3.090381 -1.582666 -1.132467 12 1 0 3.264427 -2.161219 0.530834 13 6 0 -1.149615 0.554936 0.078161 14 8 0 -1.640959 1.417550 0.772801 15 8 0 -1.885140 -0.568843 -0.278506 16 6 0 -3.252146 -0.627878 0.200498 17 1 0 -3.543616 -1.659580 -0.017763 18 1 0 -3.854300 0.094599 -0.358784 19 1 0 -3.287893 -0.408146 1.272866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091358 0.000000 3 C 1.425721 2.203105 0.000000 4 H 2.236584 3.076317 1.076807 0.000000 5 C 2.211307 2.621085 1.384327 2.232884 0.000000 6 H 3.230184 3.515810 2.227809 2.798369 1.071981 7 C 2.113601 2.304796 2.206988 3.234115 1.427677 8 H 2.296276 2.740990 2.602584 3.504760 2.197032 9 C 3.216419 2.907706 3.505750 4.561575 2.546713 10 H 3.378709 2.867699 4.061997 5.137904 3.384791 11 H 3.586695 3.091558 3.716058 4.724764 2.709817 12 H 4.143905 3.967325 4.278118 5.283133 3.147663 13 C 1.462095 2.164246 2.501497 2.887140 3.496277 14 O 2.432602 3.305821 2.983603 2.978482 4.111558 15 O 2.317680 2.423534 3.657338 4.190105 4.439547 16 C 3.670752 3.865649 4.900903 5.262303 5.770773 17 H 4.309343 4.274057 5.648244 6.136334 6.369092 18 H 4.065476 4.268927 5.191728 5.377436 6.236463 19 H 3.989828 4.412355 5.063174 5.357464 5.902035 6 7 8 9 10 6 H 0.000000 7 C 2.237866 0.000000 8 H 3.074439 1.096107 0.000000 9 C 2.954063 1.483551 2.189502 0.000000 10 H 3.951401 2.147906 2.533848 1.101510 0.000000 11 H 2.835241 2.165636 3.112214 1.099639 1.769130 12 H 3.347661 2.146543 2.585078 1.102267 1.766227 13 C 4.540254 3.243030 2.948196 4.360000 4.300811 14 O 5.099813 4.059654 3.611136 5.334194 5.370904 15 O 5.490849 3.835430 3.508330 4.583412 4.181835 16 C 6.834812 5.156422 4.650189 5.915746 5.435180 17 H 7.424518 5.574821 5.085596 6.090299 5.430196 18 H 7.271712 5.828714 5.428098 6.659574 6.239433 19 H 6.969256 5.275488 4.578452 6.159924 5.761826 11 12 13 14 15 11 H 0.000000 12 H 1.769629 0.000000 13 C 4.900259 5.202517 0.000000 14 O 5.917509 6.076919 1.211629 0.000000 15 O 5.149068 5.450572 1.389636 2.260669 0.000000 16 C 6.551035 6.702685 2.415502 2.665939 1.449702 17 H 6.727437 6.848508 3.262595 3.703218 2.002058 18 H 7.186126 7.520400 2.778156 2.815948 2.079469 19 H 6.917189 6.823252 2.631934 2.509108 2.097687 16 17 18 19 16 C 0.000000 17 H 1.094075 0.000000 18 H 1.094239 1.813826 0.000000 19 H 1.095232 1.815820 1.798847 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232303 -0.365286 -0.508718 2 1 0 -0.437688 0.392169 -1.267099 3 6 0 -1.087662 -1.491379 -0.327177 4 1 0 -0.790621 -2.525905 -0.359348 5 6 0 -2.306608 -0.928795 0.010508 6 1 0 -3.299341 -1.306831 -0.133404 7 6 0 -1.953044 0.376060 0.469427 8 1 0 -1.292241 0.500788 1.335010 9 6 0 -2.723211 1.582659 0.079702 10 1 0 -2.061282 2.445418 -0.095856 11 1 0 -3.314279 1.439806 -0.836506 12 1 0 -3.427031 1.883450 0.872896 13 6 0 1.151157 -0.413582 -0.038158 14 8 0 1.753041 -1.278489 0.559938 15 8 0 1.770566 0.790302 -0.351338 16 6 0 3.156377 0.930241 0.050633 17 1 0 3.350239 1.995561 -0.105932 18 1 0 3.777100 0.301994 -0.595408 19 1 0 3.278047 0.639532 1.099545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767809 0.9255839 0.7557010 Standard basis: VSTO-6G (5D, 7F) There are 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1432901748 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=902798. 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) = -0.426689071539E-01 A.U. after 8 cycles NFock= 7 Conv=0.83D-08 -V/T= 0.9986 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 0.000002689 0.000001818 0.000000388 2 1 0.000000505 0.000000456 0.000000150 3 6 -0.000001311 -0.000003181 -0.000000297 4 1 -0.000000336 -0.000000251 0.000000541 5 6 -0.000000234 0.000000175 -0.000001343 6 1 0.000000088 -0.000000184 0.000000052 7 6 -0.000002146 0.000000665 0.000000769 8 1 0.000000171 0.000000134 0.000000070 9 6 0.000000124 0.000000758 -0.000000379 10 1 -0.000000210 0.000000263 0.000000166 11 1 0.000000089 -0.000000205 -0.000000048 12 1 0.000000041 -0.000000070 0.000000002 13 6 0.000001401 -0.000000544 -0.000000258 14 8 -0.000000141 0.000000177 0.000000059 15 8 -0.000000973 0.000000694 0.000000461 16 6 0.000000222 -0.000000337 -0.000000585 17 1 -0.000000426 -0.000000257 0.000000008 18 1 0.000000199 -0.000000184 -0.000000073 19 1 0.000000245 0.000000075 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000000807 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 0.000004026 RMS 0.000000993 Search for a saddle point. Step number 44 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06666 0.00009 0.00021 0.00133 0.01438 Eigenvalues --- 0.01628 0.02193 0.02720 0.02982 0.04505 Eigenvalues --- 0.04560 0.04885 0.05915 0.06033 0.06068 Eigenvalues --- 0.08601 0.08795 0.09290 0.09654 0.10664 Eigenvalues --- 0.11260 0.11372 0.11941 0.12033 0.13091 Eigenvalues --- 0.14079 0.14466 0.15070 0.17281 0.17806 Eigenvalues --- 0.18393 0.21817 0.25863 0.25919 0.26009 Eigenvalues --- 0.26028 0.26371 0.26612 0.27210 0.27749 Eigenvalues --- 0.27893 0.28524 0.32095 0.36041 0.40627 Eigenvalues --- 0.42693 0.49639 0.53043 0.60732 0.90367 Eigenvalues --- 0.92793 Eigenvectors required to have negative eigenvalues: D1 D13 D2 D15 D3 1 0.41963 0.36629 0.36110 0.29875 0.24393 D12 D14 A5 D4 D10 1 -0.21405 0.20358 0.19867 0.18540 -0.15781 RFO step: Lambda0=2.836308272D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015976 RMS(Int)= 0.00000003 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 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69792 0.00000 0.00000 0.00000 0.00000 2.69792 R8 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R9 2.80350 0.00000 0.00000 0.00000 0.00000 2.80350 R10 2.08155 0.00000 0.00000 0.00000 0.00000 2.08155 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 R13 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R14 2.62603 0.00000 0.00000 0.00000 0.00000 2.62603 R15 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R17 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R18 2.06969 0.00000 0.00000 0.00001 0.00001 2.06969 A1 2.12206 0.00000 0.00000 -0.00001 -0.00001 2.12206 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A4 2.20127 0.00000 0.00000 0.00000 0.00000 2.20127 A5 1.81146 0.00000 0.00000 0.00000 0.00000 1.81146 A6 2.26611 0.00000 0.00000 0.00000 0.00000 2.26611 A7 2.26448 0.00000 0.00000 0.00000 0.00000 2.26449 A8 1.80470 0.00000 0.00000 -0.00001 -0.00001 1.80470 A9 2.20782 0.00000 0.00000 0.00000 0.00000 2.20783 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A12 2.01293 0.00000 0.00000 0.00000 0.00000 2.01293 A13 1.94651 0.00000 0.00000 -0.00001 -0.00001 1.94650 A14 1.97389 0.00000 0.00000 0.00001 0.00001 1.97389 A15 1.94377 0.00000 0.00000 0.00000 0.00000 1.94377 A16 1.86708 0.00000 0.00000 0.00000 0.00000 1.86708 A17 1.85945 0.00000 0.00000 0.00000 0.00000 1.85944 A18 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A19 2.28166 0.00000 0.00000 0.00000 0.00000 2.28166 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A21 2.10394 0.00000 0.00000 0.00000 0.00000 2.10395 A22 2.03446 0.00000 0.00000 0.00001 0.00001 2.03447 A23 1.79640 0.00000 0.00000 0.00001 0.00001 1.79641 A24 1.89984 0.00000 0.00000 -0.00003 -0.00003 1.89981 A25 1.92423 0.00000 0.00000 0.00002 0.00002 1.92425 A26 1.95417 0.00000 0.00000 0.00000 0.00000 1.95416 A27 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A28 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 D1 2.17194 0.00000 0.00000 0.00001 0.00001 2.17195 D2 -1.06188 0.00000 0.00000 0.00001 0.00001 -1.06187 D3 -0.59709 0.00000 0.00000 0.00001 0.00001 -0.59708 D4 2.45228 0.00000 0.00000 0.00000 0.00000 2.45229 D5 -2.83880 0.00000 0.00000 0.00000 0.00000 -2.83880 D6 0.33412 0.00000 0.00000 0.00000 0.00000 0.33412 D7 -0.04678 0.00000 0.00000 0.00000 0.00000 -0.04678 D8 3.12614 0.00000 0.00000 0.00000 0.00000 3.12614 D9 2.66830 0.00000 0.00000 -0.00001 -0.00001 2.66829 D10 -0.35816 0.00000 0.00000 -0.00001 -0.00001 -0.35817 D11 -0.57032 0.00000 0.00000 -0.00001 -0.00001 -0.57034 D12 2.68640 0.00000 0.00000 -0.00002 -0.00002 2.68639 D13 -1.06049 0.00000 0.00000 0.00000 0.00000 -1.06049 D14 2.38666 0.00000 0.00000 0.00000 0.00000 2.38667 D15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 D16 -0.64483 0.00000 0.00000 0.00000 0.00000 -0.64483 D17 -2.47302 0.00000 0.00000 0.00008 0.00008 -2.47294 D18 -0.36772 0.00000 0.00000 0.00008 0.00008 -0.36764 D19 1.73537 0.00000 0.00000 0.00008 0.00008 1.73545 D20 0.95952 0.00000 0.00000 0.00008 0.00008 0.95960 D21 3.06481 0.00000 0.00000 0.00008 0.00008 3.06489 D22 -1.11528 0.00000 0.00000 0.00009 0.00009 -1.11520 D23 3.13404 0.00000 0.00000 0.00001 0.00001 3.13405 D24 0.02001 0.00000 0.00000 0.00001 0.00001 0.02003 D25 -2.94375 0.00000 0.00000 0.00039 0.00039 -2.94336 D26 1.26354 0.00000 0.00000 0.00040 0.00040 1.26394 D27 -0.85435 0.00000 0.00000 0.00040 0.00040 -0.85395 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-8.482806D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4621 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0768 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3843 -DE/DX = 0.0 ! ! R6 R(5,6) 1.072 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4277 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1015 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1023 -DE/DX = 0.0 ! ! R13 R(13,14) 1.2116 -DE/DX = 0.0 ! ! R14 R(13,15) 1.3896 -DE/DX = 0.0 ! ! R15 R(15,16) 1.4497 -DE/DX = 0.0 ! ! R16 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R17 R(16,18) 1.0942 -DE/DX = 0.0 ! ! R18 R(16,19) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.5851 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.128 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.0404 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.1234 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.789 -DE/DX = 0.0 ! ! A6 A(4,3,5) 129.8384 -DE/DX = 0.0 ! ! A7 A(3,5,6) 129.7452 -DE/DX = 0.0 ! ! A8 A(3,5,7) 103.402 -DE/DX = 0.0 ! ! A9 A(6,5,7) 126.4991 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.4736 -DE/DX = 0.0 ! ! A11 A(5,7,9) 122.0286 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.3325 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.5268 -DE/DX = 0.0 ! ! A14 A(7,9,11) 113.0953 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.3697 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9756 -DE/DX = 0.0 ! ! A17 A(10,9,12) 106.5384 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.966 -DE/DX = 0.0 ! ! A19 A(1,13,14) 130.7295 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.7 -DE/DX = 0.0 ! ! A21 A(14,13,15) 120.5471 -DE/DX = 0.0 ! ! A22 A(13,15,16) 116.5659 -DE/DX = 0.0 ! ! A23 A(15,16,17) 102.9262 -DE/DX = 0.0 ! ! A24 A(15,16,18) 108.8528 -DE/DX = 0.0 ! ! A25 A(15,16,19) 110.2504 -DE/DX = 0.0 ! ! A26 A(17,16,18) 111.9654 -DE/DX = 0.0 ! ! A27 A(17,16,19) 112.0751 -DE/DX = 0.0 ! ! A28 A(18,16,19) 110.4885 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 124.443 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -60.841 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) -34.2106 -DE/DX = 0.0 ! ! D4 D(13,1,3,5) 140.5054 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) -162.6512 -DE/DX = 0.0 ! ! D6 D(2,1,13,15) 19.1434 -DE/DX = 0.0 ! ! D7 D(3,1,13,14) -2.6803 -DE/DX = 0.0 ! ! D8 D(3,1,13,15) 179.1144 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 152.8823 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -20.5211 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -32.6771 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 153.9195 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -60.7615 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 136.7457 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 125.547 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -36.9459 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -141.6934 -DE/DX = 0.0 ! ! D18 D(5,7,9,11) -21.0688 -DE/DX = 0.0 ! ! D19 D(5,7,9,12) 99.4292 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 54.9762 -DE/DX = 0.0 ! ! D21 D(8,7,9,11) 175.6009 -DE/DX = 0.0 ! ! D22 D(8,7,9,12) -63.9011 -DE/DX = 0.0 ! ! D23 D(1,13,15,16) 179.5675 -DE/DX = 0.0 ! ! D24 D(14,13,15,16) 1.1466 -DE/DX = 0.0 ! ! D25 D(13,15,16,17) -168.6646 -DE/DX = 0.0 ! ! D26 D(13,15,16,18) 72.3952 -DE/DX = 0.0 ! ! D27 D(13,15,16,19) -48.9506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195253 0.432216 -0.482189 2 1 0 0.291903 -0.279975 -1.303473 3 6 0 1.151318 1.469794 -0.277128 4 1 0 0.940915 2.524160 -0.217500 5 6 0 2.336197 0.788168 -0.058476 6 1 0 3.347164 1.095740 -0.238715 7 6 0 1.901434 -0.515222 0.329362 8 1 0 1.283821 -0.651723 1.224556 9 6 0 2.543551 -1.746543 -0.192612 10 1 0 1.802384 -2.538218 -0.385604 11 1 0 3.090381 -1.582666 -1.132467 12 1 0 3.264427 -2.161219 0.530834 13 6 0 -1.149615 0.554936 0.078161 14 8 0 -1.640959 1.417550 0.772801 15 8 0 -1.885140 -0.568843 -0.278506 16 6 0 -3.252146 -0.627878 0.200498 17 1 0 -3.543616 -1.659580 -0.017763 18 1 0 -3.854300 0.094599 -0.358784 19 1 0 -3.287893 -0.408146 1.272866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091358 0.000000 3 C 1.425721 2.203105 0.000000 4 H 2.236584 3.076317 1.076807 0.000000 5 C 2.211307 2.621085 1.384327 2.232884 0.000000 6 H 3.230184 3.515810 2.227809 2.798369 1.071981 7 C 2.113601 2.304796 2.206988 3.234115 1.427677 8 H 2.296276 2.740990 2.602584 3.504760 2.197032 9 C 3.216419 2.907706 3.505750 4.561575 2.546713 10 H 3.378709 2.867699 4.061997 5.137904 3.384791 11 H 3.586695 3.091558 3.716058 4.724764 2.709817 12 H 4.143905 3.967325 4.278118 5.283133 3.147663 13 C 1.462095 2.164246 2.501497 2.887140 3.496277 14 O 2.432602 3.305821 2.983603 2.978482 4.111558 15 O 2.317680 2.423534 3.657338 4.190105 4.439547 16 C 3.670752 3.865649 4.900903 5.262303 5.770773 17 H 4.309343 4.274057 5.648244 6.136334 6.369092 18 H 4.065476 4.268927 5.191728 5.377436 6.236463 19 H 3.989828 4.412355 5.063174 5.357464 5.902035 6 7 8 9 10 6 H 0.000000 7 C 2.237866 0.000000 8 H 3.074439 1.096107 0.000000 9 C 2.954063 1.483551 2.189502 0.000000 10 H 3.951401 2.147906 2.533848 1.101510 0.000000 11 H 2.835241 2.165636 3.112214 1.099639 1.769130 12 H 3.347661 2.146543 2.585078 1.102267 1.766227 13 C 4.540254 3.243030 2.948196 4.360000 4.300811 14 O 5.099813 4.059654 3.611136 5.334194 5.370904 15 O 5.490849 3.835430 3.508330 4.583412 4.181835 16 C 6.834812 5.156422 4.650189 5.915746 5.435180 17 H 7.424518 5.574821 5.085596 6.090299 5.430196 18 H 7.271712 5.828714 5.428098 6.659574 6.239433 19 H 6.969256 5.275488 4.578452 6.159924 5.761826 11 12 13 14 15 11 H 0.000000 12 H 1.769629 0.000000 13 C 4.900259 5.202517 0.000000 14 O 5.917509 6.076919 1.211629 0.000000 15 O 5.149068 5.450572 1.389636 2.260669 0.000000 16 C 6.551035 6.702685 2.415502 2.665939 1.449702 17 H 6.727437 6.848508 3.262595 3.703218 2.002058 18 H 7.186126 7.520400 2.778156 2.815948 2.079469 19 H 6.917189 6.823252 2.631934 2.509108 2.097687 16 17 18 19 16 C 0.000000 17 H 1.094075 0.000000 18 H 1.094239 1.813826 0.000000 19 H 1.095232 1.815820 1.798847 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232303 -0.365286 -0.508718 2 1 0 -0.437688 0.392169 -1.267099 3 6 0 -1.087662 -1.491379 -0.327177 4 1 0 -0.790621 -2.525905 -0.359348 5 6 0 -2.306608 -0.928795 0.010508 6 1 0 -3.299341 -1.306831 -0.133404 7 6 0 -1.953044 0.376060 0.469427 8 1 0 -1.292241 0.500788 1.335010 9 6 0 -2.723211 1.582659 0.079702 10 1 0 -2.061282 2.445418 -0.095856 11 1 0 -3.314279 1.439806 -0.836506 12 1 0 -3.427031 1.883450 0.872896 13 6 0 1.151157 -0.413582 -0.038158 14 8 0 1.753041 -1.278489 0.559938 15 8 0 1.770566 0.790302 -0.351338 16 6 0 3.156377 0.930241 0.050633 17 1 0 3.350239 1.995561 -0.105932 18 1 0 3.777100 0.301994 -0.595408 19 1 0 3.278047 0.639532 1.099545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767809 0.9255839 0.7557010 ********************************************************************** 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) Virtual (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 -- -1.16247 -1.10549 -1.09976 -0.99107 -0.95967 Alpha occ. eigenvalues -- -0.87311 -0.80246 -0.75259 -0.68632 -0.64813 Alpha occ. eigenvalues -- -0.60808 -0.60203 -0.57761 -0.56758 -0.54881 Alpha occ. eigenvalues -- -0.52707 -0.51273 -0.50640 -0.49116 -0.47177 Alpha occ. eigenvalues -- -0.46727 -0.40468 -0.40034 -0.36996 -0.35057 Alpha virt. eigenvalues -- -0.02253 0.02406 0.05834 0.06306 0.12810 Alpha virt. eigenvalues -- 0.13618 0.14268 0.15078 0.17019 0.18000 Alpha virt. eigenvalues -- 0.18072 0.18376 0.19362 0.19921 0.20041 Alpha virt. eigenvalues -- 0.20246 0.21121 0.21695 0.22122 0.22435 Alpha virt. eigenvalues -- 0.22666 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16247 -1.10549 -1.09976 -0.99107 -0.95967 1 1 C 1S 0.11934 0.30799 0.17346 -0.31464 -0.14055 2 1PX 0.07995 -0.12803 -0.02805 -0.05130 -0.19272 3 1PY -0.02756 -0.07436 0.02015 0.06691 -0.09515 4 1PZ 0.04080 0.04003 0.00394 -0.00902 -0.00315 5 2 H 1S 0.03074 0.11911 0.09059 -0.10406 -0.08161 6 3 C 1S 0.05769 0.39793 0.15872 -0.25766 0.22330 7 1PX 0.02724 -0.04700 -0.03187 -0.06037 -0.10822 8 1PY 0.02082 0.14682 0.07099 -0.04449 0.00807 9 1PZ 0.00600 0.03146 0.01160 0.01017 0.02470 10 4 H 1S 0.02367 0.11362 0.03803 -0.10481 0.08259 11 5 C 1S 0.02627 0.40595 0.18690 0.00103 0.23298 12 1PX 0.01801 0.14880 0.06391 -0.09895 0.07717 13 1PY 0.00446 0.07300 0.04144 0.11989 -0.06153 14 1PZ 0.00072 -0.00129 0.00060 0.04460 -0.02049 15 6 H 1S 0.00508 0.11603 0.05412 0.02239 0.08319 16 7 C 1S 0.02685 0.38953 0.19611 0.31859 -0.05655 17 1PX 0.00808 0.00509 0.00289 -0.12839 0.02999 18 1PY -0.00928 -0.09389 -0.03790 0.16288 -0.16557 19 1PZ -0.00277 -0.05587 -0.02808 -0.00497 -0.00933 20 8 H 1S 0.01677 0.15600 0.07984 0.10994 -0.03494 21 9 C 1S 0.00806 0.19390 0.10541 0.53195 -0.28409 22 1PX 0.00302 0.03987 0.02145 0.02796 -0.01139 23 1PY -0.00388 -0.07311 -0.03684 -0.05172 -0.00835 24 1PZ 0.00055 0.01062 0.00553 0.02975 -0.01149 25 10 H 1S 0.00346 0.07351 0.04109 0.22398 -0.13360 26 11 H 1S 0.00326 0.08116 0.04386 0.22222 -0.11770 27 12 H 1S 0.00271 0.07154 0.03909 0.23388 -0.12907 28 13 C 1S 0.49925 0.02117 0.07359 -0.19007 -0.28375 29 1PX 0.18038 -0.13244 -0.01580 0.14565 0.09913 30 1PY -0.15027 -0.11705 0.30979 -0.06781 -0.14177 31 1PZ 0.13281 0.01569 -0.13823 0.08608 0.09819 32 14 O 1S 0.64021 0.05167 -0.36539 0.14071 0.13208 33 1PX -0.15399 -0.05080 0.07774 0.04141 0.04541 34 1PY 0.25001 -0.01253 -0.03403 -0.00260 -0.04009 35 1PZ -0.16489 -0.00958 0.04425 0.01788 0.03457 36 15 O 1S 0.26705 -0.35521 0.66899 -0.01365 -0.05870 37 1PX 0.02054 -0.07786 0.05096 0.15673 0.32808 38 1PY -0.14677 0.04926 -0.11025 0.08029 0.17855 39 1PZ 0.07161 -0.04550 0.06510 0.02045 0.03374 40 16 C 1S 0.10996 -0.15419 0.21837 0.18268 0.46098 41 1PX -0.07000 0.08670 -0.14476 -0.01642 -0.01185 42 1PY -0.04210 0.01802 -0.02606 0.00774 0.02891 43 1PZ -0.00422 0.02136 -0.03708 -0.00780 -0.01569 44 17 H 1S 0.02738 -0.05483 0.07722 0.08347 0.21975 45 18 H 1S 0.04723 -0.05738 0.07855 0.07600 0.19768 46 19 H 1S 0.05574 -0.05799 0.07785 0.07565 0.19272 6 7 8 9 10 O O O O O Eigenvalues -- -0.87311 -0.80246 -0.75259 -0.68632 -0.64813 1 1 C 1S 0.37651 -0.02148 -0.18838 -0.26812 0.04344 2 1PX 0.10887 -0.10586 0.19043 -0.00199 -0.29431 3 1PY -0.03154 -0.19441 0.01369 -0.17775 0.15977 4 1PZ -0.00665 -0.04447 0.02491 0.17602 -0.18532 5 2 H 1S 0.15288 -0.05117 -0.11683 -0.27383 0.20172 6 3 C 1S 0.02518 0.41315 0.01022 0.25238 0.03228 7 1PX 0.22862 0.03490 -0.20941 0.06457 -0.09817 8 1PY 0.03652 -0.13407 -0.12668 -0.24584 0.15704 9 1PZ -0.05549 -0.04816 0.03370 0.07429 -0.05962 10 4 H 1S 0.02723 0.27065 0.04069 0.27495 -0.09604 11 5 C 1S -0.33307 -0.08477 0.33868 -0.19897 -0.09108 12 1PX 0.03150 0.09598 -0.17071 0.20299 0.21597 13 1PY -0.00619 -0.25367 -0.15738 -0.05279 0.01093 14 1PZ -0.02326 -0.13039 -0.04846 0.08527 -0.09133 15 6 H 1S -0.16608 -0.02839 0.28787 -0.20636 -0.16609 16 7 C 1S -0.10845 -0.37613 -0.20212 0.20610 -0.05498 17 1PX 0.04881 -0.04589 -0.16731 0.11627 0.11293 18 1PY 0.15859 0.13004 -0.08554 0.13477 0.01148 19 1PZ 0.00116 -0.07468 -0.08709 0.23870 -0.08940 20 8 H 1S -0.01780 -0.21726 -0.19845 0.26753 -0.03424 21 9 C 1S 0.16030 0.29352 0.09496 -0.03819 0.01513 22 1PX -0.00212 -0.10682 -0.12227 0.12155 0.04027 23 1PY 0.06568 0.18657 0.05752 -0.03778 0.07891 24 1PZ -0.00724 -0.06475 -0.05959 0.15702 -0.07691 25 10 H 1S 0.09996 0.18381 0.03224 -0.00880 0.07020 26 11 H 1S 0.06947 0.18060 0.10831 -0.13679 0.02621 27 12 H 1S 0.07962 0.17430 0.07360 -0.00313 -0.02999 28 13 C 1S 0.15907 -0.14462 0.25884 0.08730 -0.13700 29 1PX -0.23136 0.04653 0.05380 0.13307 0.30505 30 1PY -0.06030 -0.05333 0.10478 0.06336 0.24484 31 1PZ -0.06370 0.01040 -0.04134 0.06239 -0.01231 32 14 O 1S -0.15703 0.09208 -0.24184 -0.19680 0.17282 33 1PX -0.07661 0.02412 -0.02901 -0.01482 0.34050 34 1PY -0.00048 -0.06373 0.16422 0.16184 0.03678 35 1PZ -0.02999 0.02073 -0.08981 -0.04957 0.09837 36 15 O 1S -0.27037 0.17258 -0.23945 -0.09989 -0.12618 37 1PX 0.09352 0.06468 -0.14823 -0.03704 -0.18760 38 1PY 0.03272 0.08875 -0.27219 -0.19744 -0.32955 39 1PZ 0.01225 -0.02784 0.06157 0.10336 0.06965 40 16 C 1S 0.42183 -0.13626 0.12829 0.00421 0.03170 41 1PX 0.12743 -0.10770 0.17600 0.04122 0.17578 42 1PY 0.02942 0.01111 -0.07219 -0.09314 -0.19798 43 1PZ 0.02797 -0.04399 0.08665 0.06792 0.14071 44 17 H 1S 0.21930 -0.06617 0.03325 -0.05524 -0.09787 45 18 H 1S 0.21259 -0.08680 0.11312 0.02337 0.09925 46 19 H 1S 0.20702 -0.09473 0.12978 0.05835 0.15030 11 12 13 14 15 O O O O O Eigenvalues -- -0.60808 -0.60203 -0.57761 -0.56758 -0.54881 1 1 C 1S -0.00781 -0.00050 -0.02456 0.11375 0.12542 2 1PX -0.16528 0.04771 0.02479 -0.05412 -0.00838 3 1PY -0.11606 0.10970 0.11932 0.17847 -0.10763 4 1PZ 0.11584 0.14927 0.06849 -0.22363 -0.02202 5 2 H 1S -0.09366 -0.02289 0.00055 0.25057 0.00842 6 3 C 1S -0.06299 -0.01534 -0.08146 -0.01020 -0.02473 7 1PX 0.01141 -0.10209 -0.27740 -0.05149 0.16231 8 1PY 0.30268 -0.00498 0.17193 -0.10869 0.07870 9 1PZ 0.03465 0.09441 0.13391 -0.13477 -0.00618 10 4 H 1S -0.22602 -0.02661 -0.21404 0.06203 -0.03633 11 5 C 1S -0.02712 0.03653 0.09108 0.03806 0.02221 12 1PX 0.18246 0.03576 0.17403 -0.26147 -0.15508 13 1PY 0.16105 -0.12253 -0.23197 -0.23635 0.00911 14 1PZ 0.00171 0.01347 0.01968 -0.15727 0.12047 15 6 H 1S -0.16030 0.02523 -0.00619 0.25359 0.10050 16 7 C 1S -0.07203 -0.05833 -0.10614 0.00886 -0.05420 17 1PX 0.01415 0.11922 0.30187 0.06338 -0.05395 18 1PY -0.16448 -0.00770 -0.06214 0.29360 -0.12972 19 1PZ -0.13883 0.08408 0.24249 0.04074 0.23563 20 8 H 1S -0.11740 0.07373 0.20167 0.07893 0.07129 21 9 C 1S 0.02729 0.01225 0.01268 -0.01968 -0.01070 22 1PX -0.10649 -0.00158 0.04079 0.32371 -0.42640 23 1PY 0.07117 0.15785 0.46654 -0.00124 0.07432 24 1PZ -0.16072 0.02339 0.12349 0.12823 0.42785 25 10 H 1S 0.02365 0.08506 0.25703 0.10873 -0.18836 26 11 H 1S 0.12839 -0.01896 -0.11615 -0.19372 -0.09778 27 12 H 1S -0.00488 0.04733 0.13738 -0.08837 0.41318 28 13 C 1S 0.06671 -0.00999 0.04527 -0.00731 -0.05866 29 1PX 0.08119 -0.19943 -0.00842 0.07468 -0.02487 30 1PY -0.07475 0.18597 -0.07664 -0.04963 0.03275 31 1PZ 0.21712 0.28040 -0.06119 0.06686 -0.03114 32 14 O 1S -0.30817 0.12399 -0.04886 -0.11223 0.08413 33 1PX -0.16832 -0.07557 -0.05897 -0.00765 0.12320 34 1PY 0.31893 0.01355 0.00409 0.15972 -0.09721 35 1PZ -0.06037 0.37024 -0.11794 -0.05194 0.08363 36 15 O 1S -0.09395 0.05754 0.00833 -0.11139 -0.04895 37 1PX 0.27938 -0.29880 0.07802 0.27876 0.13519 38 1PY 0.00082 0.24425 -0.00101 0.00098 -0.09531 39 1PZ 0.27463 0.33819 -0.19790 0.20997 0.11432 40 16 C 1S -0.06539 0.03038 -0.00138 -0.03802 -0.00843 41 1PX -0.27373 -0.00407 0.04180 -0.27212 -0.11223 42 1PY -0.05840 0.23913 0.00673 -0.07455 -0.23691 43 1PZ 0.07661 0.34822 -0.23819 0.09585 0.11402 44 17 H 1S -0.11420 0.13818 0.03270 -0.11575 -0.19575 45 18 H 1S -0.14659 -0.20900 0.10729 -0.13739 -0.00278 46 19 H 1S 0.00093 0.19571 -0.15264 0.03292 0.10499 16 17 18 19 20 O O O O O Eigenvalues -- -0.52707 -0.51273 -0.50640 -0.49116 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1PZ 1.48236 36 15 O 1S 1.85112 37 1PX 1.34157 38 1PY 1.50050 39 1PZ 1.76320 40 16 C 1S 1.10181 41 1PX 0.80557 42 1PY 1.13470 43 1PZ 1.13232 44 17 H 1S 0.84937 45 18 H 1S 0.85668 46 19 H 1S 0.85123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.444617 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.800521 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.974292 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844648 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.342372 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822474 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.820869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816312 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.351744 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.532305 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.456387 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.174400 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849368 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.851230 Mulliken charges: 1 1 C -0.444617 2 H 0.199479 3 C 0.025708 4 H 0.155352 5 C -0.342372 6 H 0.177526 7 C 0.164402 8 H 0.143567 9 C -0.553445 10 H 0.183691 11 H 0.179131 12 H 0.183688 13 C 0.648256 14 O -0.532305 15 O -0.456387 16 C -0.174400 17 H 0.150632 18 H 0.143324 19 H 0.148770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.245138 3 C 0.181060 5 C -0.164846 7 C 0.307969 9 C -0.006935 13 C 0.648256 14 O -0.532305 15 O -0.456387 16 C 0.268325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4774 Y= 2.7377 Z= -0.2563 Tot= 3.7011 N-N= 2.641432901748D+02 E-N=-4.655359083699D+02 KE=-2.986173644029D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162473 -0.957793 2 O -1.105488 -1.059860 3 O -1.099759 -0.930524 4 O -0.991073 -0.979442 5 O -0.959666 -0.911269 6 O -0.873113 -0.854994 7 O -0.802461 -0.790805 8 O -0.752593 -0.701680 9 O -0.686324 -0.673413 10 O -0.648132 -0.555915 11 O -0.608077 -0.515964 12 O -0.602031 -0.501036 13 O -0.577611 -0.539197 14 O -0.567579 -0.514996 15 O -0.548809 -0.519197 16 O -0.527067 -0.483665 17 O -0.512734 -0.444845 18 O -0.506399 -0.484535 19 O -0.491158 -0.438898 20 O -0.471768 -0.454854 21 O -0.467266 -0.379199 22 O -0.404682 -0.262257 23 O -0.400342 -0.267582 24 O -0.369964 -0.345566 25 O -0.350567 -0.363381 26 V -0.022527 -0.280930 27 V 0.024063 -0.267437 28 V 0.058337 -0.191729 29 V 0.063064 -0.173638 30 V 0.128097 -0.161229 31 V 0.136180 -0.158889 32 V 0.142680 -0.122236 33 V 0.150777 -0.190195 34 V 0.170187 -0.166516 35 V 0.179999 -0.207955 36 V 0.180722 -0.130704 37 V 0.183761 -0.235959 38 V 0.193625 -0.234142 39 V 0.199211 -0.227144 40 V 0.200414 -0.231204 41 V 0.202458 -0.220460 42 V 0.211213 -0.207884 43 V 0.216949 -0.244268 44 V 0.221216 -0.240720 45 V 0.224348 -0.233421 46 V 0.226661 -0.224699 Total kinetic energy from orbitals=-2.986173644029D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C7H10O2|WM1415|15-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1952525111,0 .4322155629,-0.4821893885|H,0.2919025504,-0.2799748323,-1.3034728399|C ,1.1513175902,1.4697943064,-0.2771280996|H,0.9409149631,2.524160478,-0 .2174998467|C,2.336196628,0.7881677371,-0.0584757973|H,3.3471640354,1. 0957401791,-0.238715492|C,1.9014340695,-0.5152217949,0.3293619722|H,1. 283820861,-0.6517225026,1.2245560251|C,2.543551313,-1.7465427081,-0.19 2612384|H,1.8023839379,-2.5382178608,-0.3856041091|H,3.0903810088,-1.5 826663376,-1.1324674486|H,3.2644268923,-2.161219193,0.5308343658|C,-1. 1496153479,0.5549360917,0.0781609279|O,-1.6409586119,1.4175497442,0.77 28005247|O,-1.8851400781,-0.5688429508,-0.2785056727|C,-3.252146042,-0 .6278779908,0.2004975917|H,-3.543616464,-1.6595797188,-0.0177628948|H, -3.8543003114,0.0945991818,-0.3587841644|H,-3.2878925055,-0.4081463916 ,1.2728657302||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0426689|RMSD=8 .290e-009|RMSF=8.072e-007|Dipole=0.8732204,-1.1405965,-0.2384021|PG=C0 1 [X(C7H10O2)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 22:28:41 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1952525111,0.4322155629,-0.4821893885 H,0,0.2919025504,-0.2799748323,-1.3034728399 C,0,1.1513175902,1.4697943064,-0.2771280996 H,0,0.9409149631,2.524160478,-0.2174998467 C,0,2.336196628,0.7881677371,-0.0584757973 H,0,3.3471640354,1.0957401791,-0.238715492 C,0,1.9014340695,-0.5152217949,0.3293619722 H,0,1.283820861,-0.6517225026,1.2245560251 C,0,2.543551313,-1.7465427081,-0.192612384 H,0,1.8023839379,-2.5382178608,-0.3856041091 H,0,3.0903810088,-1.5826663376,-1.1324674486 H,0,3.2644268923,-2.161219193,0.5308343658 C,0,-1.1496153479,0.5549360917,0.0781609279 O,0,-1.6409586119,1.4175497442,0.7728005247 O,0,-1.8851400781,-0.5688429508,-0.2785056727 C,0,-3.252146042,-0.6278779908,0.2004975917 H,0,-3.543616464,-1.6595797188,-0.0177628948 H,0,-3.8543003114,0.0945991818,-0.3587841644 H,0,-3.2878925055,-0.4081463916,1.2728657302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4621 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0768 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3843 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.072 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4277 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1015 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.1023 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.2116 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.3896 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.4497 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(16,19) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.5851 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 115.128 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.0404 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.1234 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 103.789 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 129.8384 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 129.7452 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 103.402 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 126.4991 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.4736 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 122.0286 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.3325 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 111.5268 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 113.0953 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 111.3697 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.9756 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 106.5384 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.966 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 130.7295 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 108.7 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 120.5471 calculate D2E/DX2 analytically ! ! A22 A(13,15,16) 116.5659 calculate D2E/DX2 analytically ! ! A23 A(15,16,17) 102.9262 calculate D2E/DX2 analytically ! ! A24 A(15,16,18) 108.8528 calculate D2E/DX2 analytically ! ! A25 A(15,16,19) 110.2504 calculate D2E/DX2 analytically ! ! A26 A(17,16,18) 111.9654 calculate D2E/DX2 analytically ! ! A27 A(17,16,19) 112.0751 calculate D2E/DX2 analytically ! ! A28 A(18,16,19) 110.4885 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 124.443 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -60.841 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) -34.2106 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,5) 140.5054 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) -162.6512 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,15) 19.1434 calculate D2E/DX2 analytically ! ! D7 D(3,1,13,14) -2.6803 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,15) 179.1144 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 152.8823 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -20.5211 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -32.6771 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 153.9195 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -60.7615 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 136.7457 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 125.547 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -36.9459 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -141.6934 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,11) -21.0688 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,12) 99.4292 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,10) 54.9762 calculate D2E/DX2 analytically ! ! D21 D(8,7,9,11) 175.6009 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,12) -63.9011 calculate D2E/DX2 analytically ! ! D23 D(1,13,15,16) 179.5675 calculate D2E/DX2 analytically ! ! D24 D(14,13,15,16) 1.1466 calculate D2E/DX2 analytically ! ! D25 D(13,15,16,17) -168.6646 calculate D2E/DX2 analytically ! ! D26 D(13,15,16,18) 72.3952 calculate D2E/DX2 analytically ! ! D27 D(13,15,16,19) -48.9506 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 0.195253 0.432216 -0.482189 2 1 0 0.291903 -0.279975 -1.303473 3 6 0 1.151318 1.469794 -0.277128 4 1 0 0.940915 2.524160 -0.217500 5 6 0 2.336197 0.788168 -0.058476 6 1 0 3.347164 1.095740 -0.238715 7 6 0 1.901434 -0.515222 0.329362 8 1 0 1.283821 -0.651723 1.224556 9 6 0 2.543551 -1.746543 -0.192612 10 1 0 1.802384 -2.538218 -0.385604 11 1 0 3.090381 -1.582666 -1.132467 12 1 0 3.264427 -2.161219 0.530834 13 6 0 -1.149615 0.554936 0.078161 14 8 0 -1.640959 1.417550 0.772801 15 8 0 -1.885140 -0.568843 -0.278506 16 6 0 -3.252146 -0.627878 0.200498 17 1 0 -3.543616 -1.659580 -0.017763 18 1 0 -3.854300 0.094599 -0.358784 19 1 0 -3.287893 -0.408146 1.272866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091358 0.000000 3 C 1.425721 2.203105 0.000000 4 H 2.236584 3.076317 1.076807 0.000000 5 C 2.211307 2.621085 1.384327 2.232884 0.000000 6 H 3.230184 3.515810 2.227809 2.798369 1.071981 7 C 2.113601 2.304796 2.206988 3.234115 1.427677 8 H 2.296276 2.740990 2.602584 3.504760 2.197032 9 C 3.216419 2.907706 3.505750 4.561575 2.546713 10 H 3.378709 2.867699 4.061997 5.137904 3.384791 11 H 3.586695 3.091558 3.716058 4.724764 2.709817 12 H 4.143905 3.967325 4.278118 5.283133 3.147663 13 C 1.462095 2.164246 2.501497 2.887140 3.496277 14 O 2.432602 3.305821 2.983603 2.978482 4.111558 15 O 2.317680 2.423534 3.657338 4.190105 4.439547 16 C 3.670752 3.865649 4.900903 5.262303 5.770773 17 H 4.309343 4.274057 5.648244 6.136334 6.369092 18 H 4.065476 4.268927 5.191728 5.377436 6.236463 19 H 3.989828 4.412355 5.063174 5.357464 5.902035 6 7 8 9 10 6 H 0.000000 7 C 2.237866 0.000000 8 H 3.074439 1.096107 0.000000 9 C 2.954063 1.483551 2.189502 0.000000 10 H 3.951401 2.147906 2.533848 1.101510 0.000000 11 H 2.835241 2.165636 3.112214 1.099639 1.769130 12 H 3.347661 2.146543 2.585078 1.102267 1.766227 13 C 4.540254 3.243030 2.948196 4.360000 4.300811 14 O 5.099813 4.059654 3.611136 5.334194 5.370904 15 O 5.490849 3.835430 3.508330 4.583412 4.181835 16 C 6.834812 5.156422 4.650189 5.915746 5.435180 17 H 7.424518 5.574821 5.085596 6.090299 5.430196 18 H 7.271712 5.828714 5.428098 6.659574 6.239433 19 H 6.969256 5.275488 4.578452 6.159924 5.761826 11 12 13 14 15 11 H 0.000000 12 H 1.769629 0.000000 13 C 4.900259 5.202517 0.000000 14 O 5.917509 6.076919 1.211629 0.000000 15 O 5.149068 5.450572 1.389636 2.260669 0.000000 16 C 6.551035 6.702685 2.415502 2.665939 1.449702 17 H 6.727437 6.848508 3.262595 3.703218 2.002058 18 H 7.186126 7.520400 2.778156 2.815948 2.079469 19 H 6.917189 6.823252 2.631934 2.509108 2.097687 16 17 18 19 16 C 0.000000 17 H 1.094075 0.000000 18 H 1.094239 1.813826 0.000000 19 H 1.095232 1.815820 1.798847 0.000000 Stoichiometry C7H10O2 Framework group C1[X(C7H10O2)] Deg. of freedom 51 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 -0.232303 -0.365286 -0.508718 2 1 0 -0.437688 0.392169 -1.267099 3 6 0 -1.087662 -1.491379 -0.327177 4 1 0 -0.790621 -2.525905 -0.359348 5 6 0 -2.306608 -0.928795 0.010508 6 1 0 -3.299341 -1.306831 -0.133404 7 6 0 -1.953044 0.376060 0.469427 8 1 0 -1.292241 0.500788 1.335010 9 6 0 -2.723211 1.582659 0.079702 10 1 0 -2.061282 2.445418 -0.095856 11 1 0 -3.314279 1.439806 -0.836506 12 1 0 -3.427031 1.883450 0.872896 13 6 0 1.151157 -0.413582 -0.038158 14 8 0 1.753041 -1.278489 0.559938 15 8 0 1.770566 0.790302 -0.351338 16 6 0 3.156377 0.930241 0.050633 17 1 0 3.350239 1.995561 -0.105932 18 1 0 3.777100 0.301994 -0.595408 19 1 0 3.278047 0.639532 1.099545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0767809 0.9255839 0.7557010 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.438989426583 -0.690290424512 -0.961336772367 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 H2 Shell 2 S 6 bf 5 - 5 -0.827111091432 0.741091486713 -2.394469791558 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 C3 Shell 3 SP 6 bf 6 - 9 -2.055382488380 -2.818297730250 -0.618275167824 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 H4 Shell 4 S 6 bf 10 - 10 -1.494057852949 -4.773269379460 -0.679069736252 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 C5 Shell 5 SP 6 bf 11 - 14 -4.358856814081 -1.755167923680 0.019857917997 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 H6 Shell 6 S 6 bf 15 - 15 -6.234851631346 -2.469552746908 -0.252096650811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.690717858702 0.710651305622 0.887087817375 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 H8 Shell 8 S 6 bf 20 - 20 -2.441982201765 0.946351510638 2.522802889792 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 -5.146123781398 2.990791586104 0.150614743861 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 H10 Shell 10 S 6 bf 25 - 25 -3.895258717203 4.621170186686 -0.181141864681 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 H11 Shell 11 S 6 bf 26 - 26 -6.263080294225 2.720839110650 -1.580767904077 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 H12 Shell 12 S 6 bf 27 - 27 -6.476149380049 3.559204818012 1.649533852323 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 C13 Shell 13 SP 6 bf 28 - 31 2.175372219154 -0.781557254300 -0.072107466926 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 O14 Shell 14 SP 6 bf 32 - 35 3.312767453666 -2.415993328173 1.058128609323 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 O15 Shell 15 SP 6 bf 36 - 39 3.345885332214 1.493454771350 -0.663932070133 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 C16 Shell 16 SP 6 bf 40 - 43 5.964688144341 1.757900901406 0.095681928078 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 H17 Shell 17 S 6 bf 44 - 44 6.331033919133 3.771063353196 -0.200183390994 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 45 - 45 7.137684455010 0.570686653048 -1.125157549117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 6.194610541695 1.208540699673 2.077839830684 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 46 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted basis functions of A symmetry. 46 basis functions, 276 primitive gaussians, 46 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.1432901748 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= 46 RedAO= F EigKep= 0.00D+00 NBF= 46 NBsUse= 46 1.00D-04 EigRej= 0.00D+00 NBFU= 46 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\4pi extension\From reactants\ext_TS_PM6.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=902798. 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) = -0.426689071536E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 46 NOA= 25 NOB= 25 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=884431. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.75D-01 Max=4.36D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.50D-02 Max=4.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.22D-02 Max=1.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.57D-03 Max=2.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.01D-04 Max=5.92D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.03D-04 Max=8.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.97D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 50 RMS=2.67D-06 Max=3.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 23 RMS=5.00D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 3 RMS=7.84D-08 Max=5.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=5.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=7.07D-09 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 73.06 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) Virtual (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 -- -1.16247 -1.10549 -1.09976 -0.99107 -0.95967 Alpha occ. eigenvalues -- -0.87311 -0.80246 -0.75259 -0.68632 -0.64813 Alpha occ. eigenvalues -- -0.60808 -0.60203 -0.57761 -0.56758 -0.54881 Alpha occ. eigenvalues -- -0.52707 -0.51273 -0.50640 -0.49116 -0.47177 Alpha occ. eigenvalues -- -0.46727 -0.40468 -0.40034 -0.36996 -0.35057 Alpha virt. eigenvalues -- -0.02253 0.02406 0.05834 0.06306 0.12810 Alpha virt. eigenvalues -- 0.13618 0.14268 0.15078 0.17019 0.18000 Alpha virt. eigenvalues -- 0.18072 0.18376 0.19362 0.19921 0.20041 Alpha virt. eigenvalues -- 0.20246 0.21121 0.21695 0.22122 0.22435 Alpha virt. eigenvalues -- 0.22666 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16247 -1.10549 -1.09976 -0.99107 -0.95967 1 1 C 1S 0.11934 0.30799 0.17346 -0.31464 -0.14055 2 1PX 0.07995 -0.12803 -0.02805 -0.05130 -0.19272 3 1PY -0.02756 -0.07436 0.02015 0.06691 -0.09515 4 1PZ 0.04080 0.04003 0.00394 -0.00902 -0.00315 5 2 H 1S 0.03074 0.11911 0.09059 -0.10406 -0.08161 6 3 C 1S 0.05769 0.39793 0.15872 -0.25766 0.22330 7 1PX 0.02724 -0.04700 -0.03187 -0.06037 -0.10822 8 1PY 0.02082 0.14682 0.07099 -0.04449 0.00807 9 1PZ 0.00600 0.03146 0.01160 0.01017 0.02470 10 4 H 1S 0.02367 0.11362 0.03803 -0.10481 0.08259 11 5 C 1S 0.02627 0.40595 0.18690 0.00103 0.23298 12 1PX 0.01801 0.14880 0.06391 -0.09895 0.07717 13 1PY 0.00446 0.07300 0.04144 0.11989 -0.06153 14 1PZ 0.00072 -0.00129 0.00060 0.04460 -0.02049 15 6 H 1S 0.00508 0.11603 0.05412 0.02239 0.08319 16 7 C 1S 0.02685 0.38953 0.19611 0.31859 -0.05655 17 1PX 0.00808 0.00509 0.00289 -0.12839 0.02999 18 1PY -0.00928 -0.09389 -0.03790 0.16288 -0.16557 19 1PZ -0.00277 -0.05587 -0.02808 -0.00497 -0.00933 20 8 H 1S 0.01677 0.15600 0.07984 0.10994 -0.03494 21 9 C 1S 0.00806 0.19390 0.10541 0.53195 -0.28409 22 1PX 0.00302 0.03987 0.02145 0.02796 -0.01139 23 1PY -0.00388 -0.07311 -0.03684 -0.05172 -0.00835 24 1PZ 0.00055 0.01062 0.00553 0.02975 -0.01149 25 10 H 1S 0.00346 0.07351 0.04109 0.22398 -0.13360 26 11 H 1S 0.00326 0.08116 0.04386 0.22222 -0.11770 27 12 H 1S 0.00271 0.07154 0.03909 0.23388 -0.12907 28 13 C 1S 0.49925 0.02117 0.07359 -0.19007 -0.28375 29 1PX 0.18038 -0.13244 -0.01580 0.14565 0.09913 30 1PY -0.15027 -0.11705 0.30979 -0.06781 -0.14177 31 1PZ 0.13281 0.01569 -0.13823 0.08608 0.09819 32 14 O 1S 0.64021 0.05167 -0.36539 0.14071 0.13208 33 1PX -0.15399 -0.05080 0.07774 0.04141 0.04541 34 1PY 0.25001 -0.01253 -0.03403 -0.00260 -0.04009 35 1PZ -0.16489 -0.00958 0.04425 0.01788 0.03457 36 15 O 1S 0.26705 -0.35521 0.66899 -0.01365 -0.05870 37 1PX 0.02054 -0.07786 0.05096 0.15673 0.32808 38 1PY -0.14677 0.04926 -0.11025 0.08029 0.17855 39 1PZ 0.07161 -0.04550 0.06510 0.02045 0.03374 40 16 C 1S 0.10996 -0.15419 0.21837 0.18268 0.46098 41 1PX -0.07000 0.08670 -0.14476 -0.01642 -0.01185 42 1PY -0.04210 0.01802 -0.02606 0.00774 0.02891 43 1PZ -0.00422 0.02136 -0.03708 -0.00780 -0.01569 44 17 H 1S 0.02738 -0.05483 0.07722 0.08347 0.21975 45 18 H 1S 0.04723 -0.05738 0.07855 0.07600 0.19768 46 19 H 1S 0.05574 -0.05799 0.07785 0.07565 0.19272 6 7 8 9 10 O O O O O Eigenvalues -- -0.87311 -0.80246 -0.75259 -0.68632 -0.64813 1 1 C 1S 0.37651 -0.02148 -0.18838 -0.26812 0.04344 2 1PX 0.10887 -0.10586 0.19043 -0.00199 -0.29431 3 1PY -0.03154 -0.19441 0.01369 -0.17775 0.15977 4 1PZ -0.00665 -0.04447 0.02491 0.17602 -0.18532 5 2 H 1S 0.15288 -0.05117 -0.11683 -0.27383 0.20172 6 3 C 1S 0.02518 0.41315 0.01022 0.25238 0.03228 7 1PX 0.22862 0.03490 -0.20941 0.06457 -0.09817 8 1PY 0.03652 -0.13407 -0.12668 -0.24584 0.15704 9 1PZ -0.05549 -0.04816 0.03370 0.07429 -0.05962 10 4 H 1S 0.02723 0.27065 0.04069 0.27495 -0.09604 11 5 C 1S -0.33307 -0.08477 0.33868 -0.19897 -0.09108 12 1PX 0.03150 0.09598 -0.17071 0.20299 0.21597 13 1PY -0.00619 -0.25367 -0.15738 -0.05279 0.01093 14 1PZ -0.02326 -0.13039 -0.04846 0.08527 -0.09133 15 6 H 1S -0.16608 -0.02839 0.28787 -0.20636 -0.16609 16 7 C 1S -0.10845 -0.37613 -0.20212 0.20610 -0.05498 17 1PX 0.04881 -0.04589 -0.16731 0.11627 0.11293 18 1PY 0.15859 0.13004 -0.08554 0.13477 0.01148 19 1PZ 0.00116 -0.07468 -0.08709 0.23870 -0.08940 20 8 H 1S -0.01780 -0.21726 -0.19845 0.26753 -0.03424 21 9 C 1S 0.16030 0.29352 0.09496 -0.03819 0.01513 22 1PX -0.00212 -0.10682 -0.12227 0.12155 0.04027 23 1PY 0.06568 0.18657 0.05752 -0.03778 0.07891 24 1PZ -0.00724 -0.06475 -0.05959 0.15702 -0.07691 25 10 H 1S 0.09996 0.18381 0.03224 -0.00880 0.07020 26 11 H 1S 0.06947 0.18060 0.10831 -0.13679 0.02621 27 12 H 1S 0.07962 0.17430 0.07360 -0.00313 -0.02999 28 13 C 1S 0.15907 -0.14462 0.25884 0.08730 -0.13700 29 1PX -0.23136 0.04653 0.05380 0.13307 0.30505 30 1PY -0.06030 -0.05333 0.10478 0.06336 0.24484 31 1PZ -0.06370 0.01040 -0.04134 0.06239 -0.01231 32 14 O 1S -0.15703 0.09208 -0.24184 -0.19680 0.17282 33 1PX -0.07661 0.02412 -0.02901 -0.01482 0.34050 34 1PY -0.00048 -0.06373 0.16422 0.16184 0.03678 35 1PZ -0.02999 0.02073 -0.08981 -0.04957 0.09837 36 15 O 1S -0.27037 0.17258 -0.23945 -0.09989 -0.12618 37 1PX 0.09352 0.06468 -0.14823 -0.03704 -0.18760 38 1PY 0.03272 0.08875 -0.27219 -0.19744 -0.32955 39 1PZ 0.01225 -0.02784 0.06157 0.10336 0.06965 40 16 C 1S 0.42183 -0.13626 0.12829 0.00421 0.03170 41 1PX 0.12743 -0.10770 0.17600 0.04122 0.17578 42 1PY 0.02942 0.01111 -0.07219 -0.09314 -0.19798 43 1PZ 0.02797 -0.04399 0.08665 0.06792 0.14071 44 17 H 1S 0.21930 -0.06617 0.03325 -0.05524 -0.09787 45 18 H 1S 0.21259 -0.08680 0.11312 0.02337 0.09925 46 19 H 1S 0.20702 -0.09473 0.12978 0.05835 0.15030 11 12 13 14 15 O O O O O Eigenvalues -- -0.60808 -0.60203 -0.57761 -0.56758 -0.54881 1 1 C 1S -0.00781 -0.00050 -0.02456 0.11375 0.12542 2 1PX -0.16528 0.04771 0.02479 -0.05412 -0.00838 3 1PY -0.11606 0.10970 0.11932 0.17847 -0.10763 4 1PZ 0.11584 0.14927 0.06849 -0.22363 -0.02202 5 2 H 1S -0.09366 -0.02289 0.00055 0.25057 0.00842 6 3 C 1S -0.06299 -0.01534 -0.08146 -0.01020 -0.02473 7 1PX 0.01141 -0.10209 -0.27740 -0.05149 0.16231 8 1PY 0.30268 -0.00498 0.17193 -0.10869 0.07870 9 1PZ 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0.00044 0.01887 -0.05818 -0.38421 41 42 43 44 45 V V V V V Eigenvalues -- 0.20246 0.21121 0.21695 0.22122 0.22435 1 1 C 1S 0.08335 0.18673 -0.01105 0.15721 -0.03171 2 1PX -0.03086 0.08466 0.04712 -0.03584 -0.00896 3 1PY 0.02221 0.22379 0.02284 0.02278 -0.11386 4 1PZ -0.06241 -0.21555 -0.01123 -0.05995 0.07651 5 2 H 1S -0.13344 -0.41612 -0.00772 -0.16348 0.12158 6 3 C 1S -0.06988 -0.03501 -0.03562 0.00788 -0.14632 7 1PX -0.02531 -0.18824 -0.06101 -0.07054 -0.09572 8 1PY 0.04017 0.39587 0.17730 -0.16528 0.07640 9 1PZ 0.01920 0.07454 0.01174 0.00796 -0.02345 10 4 H 1S 0.10147 0.41796 0.18895 -0.12638 0.18550 11 5 C 1S 0.00763 -0.19290 -0.04369 -0.27091 -0.25219 12 1PX -0.00750 -0.19159 -0.07925 0.31320 0.32902 13 1PY -0.02243 -0.07965 -0.04138 0.14285 0.08184 14 1PZ -0.01051 0.00318 0.00182 0.03623 0.07232 15 6 H 1S -0.02341 -0.04042 -0.04697 0.51712 0.47779 16 7 C 1S 0.00223 0.05479 0.02676 -0.07456 -0.05956 17 1PX -0.01270 -0.05439 -0.01020 -0.04126 -0.17099 18 1PY -0.00778 -0.13450 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0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.835598 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856433 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.553445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816309 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.820869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816312 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.351744 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.532305 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.456387 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.174400 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849368 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 O 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.851230 Mulliken charges: 1 1 C -0.444617 2 H 0.199479 3 C 0.025708 4 H 0.155352 5 C -0.342372 6 H 0.177526 7 C 0.164402 8 H 0.143567 9 C -0.553445 10 H 0.183691 11 H 0.179131 12 H 0.183688 13 C 0.648256 14 O -0.532305 15 O -0.456387 16 C -0.174400 17 H 0.150632 18 H 0.143324 19 H 0.148770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.245138 3 C 0.181060 5 C -0.164846 7 C 0.307969 9 C -0.006935 13 C 0.648256 14 O -0.532305 15 O -0.456387 16 C 0.268325 APT charges: 1 1 C -0.903119 2 H 0.167202 3 C 0.199324 4 H 0.176426 5 C -0.635906 6 H 0.229773 7 C 0.579942 8 H 0.080837 9 C -0.865486 10 H 0.227726 11 H 0.218327 12 H 0.231981 13 C 1.731726 14 O -0.883760 15 O -0.880621 16 C -0.097611 17 H 0.143176 18 H 0.137390 19 H 0.142680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.735918 3 C 0.375750 5 C -0.406133 7 C 0.660779 9 C -0.187453 13 C 1.731726 14 O -0.883760 15 O -0.880621 16 C 0.325635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4774 Y= 2.7377 Z= -0.2563 Tot= 3.7011 N-N= 2.641432901748D+02 E-N=-4.655359083587D+02 KE=-2.986173644591D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162473 -0.957793 2 O -1.105488 -1.059860 3 O -1.099759 -0.930524 4 O -0.991073 -0.979442 5 O -0.959666 -0.911269 6 O -0.873113 -0.854994 7 O -0.802461 -0.790805 8 O -0.752593 -0.701680 9 O -0.686324 -0.673413 10 O -0.648132 -0.555915 11 O -0.608077 -0.515964 12 O -0.602031 -0.501036 13 O -0.577611 -0.539197 14 O -0.567579 -0.514996 15 O -0.548809 -0.519197 16 O -0.527067 -0.483665 17 O -0.512734 -0.444845 18 O -0.506399 -0.484535 19 O -0.491158 -0.438898 20 O -0.471768 -0.454854 21 O -0.467266 -0.379199 22 O -0.404682 -0.262257 23 O -0.400342 -0.267582 24 O -0.369964 -0.345566 25 O -0.350567 -0.363381 26 V -0.022527 -0.280930 27 V 0.024063 -0.267437 28 V 0.058337 -0.191729 29 V 0.063064 -0.173638 30 V 0.128097 -0.161229 31 V 0.136180 -0.158889 32 V 0.142680 -0.122236 33 V 0.150777 -0.190195 34 V 0.170187 -0.166516 35 V 0.179999 -0.207955 36 V 0.180722 -0.130704 37 V 0.183761 -0.235959 38 V 0.193625 -0.234142 39 V 0.199211 -0.227144 40 V 0.200414 -0.231204 41 V 0.202458 -0.220460 42 V 0.211213 -0.207884 43 V 0.216949 -0.244268 44 V 0.221216 -0.240720 45 V 0.224348 -0.233421 46 V 0.226661 -0.224699 Total kinetic energy from orbitals=-2.986173644591D+01 Exact polarizability: 108.468 -7.508 74.665 -6.209 0.015 36.037 Approx polarizability: 69.293 -5.278 58.697 -3.769 -2.103 26.497 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 --- -587.3670 -1.7247 -1.1367 -0.5144 0.0949 0.2548 Low frequencies --- 1.6485 23.9341 32.1586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.1298579 36.0036724 37.8255374 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 -- -587.3670 23.9341 32.1585 Red. masses -- 3.7525 1.0593 4.8633 Frc consts -- 0.7628 0.0004 0.0030 IR Inten -- 5.3850 0.0106 1.2730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.20 0.13 0.00 -0.01 0.00 -0.01 -0.08 -0.02 2 1 0.10 -0.23 -0.37 0.00 -0.03 -0.01 -0.03 -0.15 -0.08 3 6 -0.10 -0.05 -0.06 0.00 -0.01 0.03 -0.03 -0.04 0.15 4 1 -0.01 -0.01 -0.37 -0.01 -0.01 0.05 -0.05 -0.05 0.25 5 6 0.02 -0.13 0.03 0.00 0.00 0.02 0.00 0.03 0.14 6 1 -0.03 -0.10 0.39 0.00 0.00 0.03 -0.01 0.04 0.23 7 6 0.28 -0.01 -0.08 0.00 0.01 -0.01 0.05 0.08 -0.03 8 1 -0.25 -0.12 0.33 0.01 0.03 -0.01 0.09 0.17 -0.07 9 6 0.13 -0.04 -0.06 0.01 0.01 -0.04 0.07 0.05 -0.14 10 1 0.01 0.05 -0.04 0.01 0.00 -0.06 0.09 0.00 -0.31 11 1 0.11 -0.07 -0.03 0.01 -0.01 -0.03 0.00 -0.06 -0.08 12 1 0.12 -0.17 -0.01 0.01 0.03 -0.04 0.13 0.18 -0.14 13 6 -0.08 0.06 0.08 0.00 -0.01 0.00 0.01 -0.06 -0.08 14 8 -0.05 0.02 -0.02 0.01 -0.01 -0.01 0.12 -0.14 -0.29 15 8 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.10 0.06 0.14 16 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.11 0.10 0.15 17 1 0.00 -0.01 -0.01 -0.17 0.12 0.52 -0.08 0.06 -0.08 18 1 -0.01 -0.01 -0.01 0.02 0.44 -0.40 -0.09 -0.07 0.33 19 1 0.00 -0.01 -0.01 0.15 -0.51 -0.17 -0.18 0.33 0.22 4 5 6 A A A Frequencies -- 55.8831 94.5764 124.2057 Red. masses -- 1.0397 3.5093 3.3505 Frc consts -- 0.0019 0.0185 0.0305 IR Inten -- 0.6883 0.7692 3.0944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.14 -0.09 -0.01 0.04 -0.14 2 1 0.00 0.00 0.01 0.02 -0.14 -0.09 -0.05 -0.02 -0.18 3 6 0.00 0.00 0.03 -0.05 -0.07 -0.05 0.04 0.03 0.02 4 1 0.00 0.00 0.04 -0.14 -0.09 -0.02 0.08 0.03 0.04 5 6 0.00 0.01 0.02 -0.01 0.04 -0.04 0.07 -0.01 0.16 6 1 0.00 0.01 0.02 -0.04 0.12 -0.06 0.07 -0.07 0.35 7 6 0.00 0.01 0.00 0.10 -0.01 0.00 0.06 0.05 0.00 8 1 -0.01 0.02 0.00 0.16 -0.10 -0.04 0.18 0.18 -0.11 9 6 -0.01 0.00 -0.02 0.19 0.08 0.10 -0.12 -0.06 0.02 10 1 -0.09 0.17 0.53 0.25 0.07 0.29 -0.26 0.04 -0.02 11 1 0.42 0.15 -0.32 0.26 0.24 0.03 -0.14 -0.15 0.04 12 1 -0.43 -0.36 -0.25 0.14 0.00 0.09 -0.14 -0.16 0.04 13 6 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.01 0.03 -0.13 14 8 0.01 -0.01 -0.02 0.00 0.03 0.12 -0.11 0.03 -0.01 15 8 0.00 0.00 0.01 -0.07 -0.07 -0.13 0.10 -0.04 -0.16 16 6 0.01 -0.01 -0.01 -0.16 0.17 0.07 0.00 -0.05 0.21 17 1 0.01 -0.01 -0.02 -0.32 0.20 0.11 0.02 -0.03 0.38 18 1 -0.01 -0.01 -0.02 0.04 0.29 0.15 0.17 0.03 0.29 19 1 0.02 0.00 -0.01 -0.25 0.18 0.09 -0.25 -0.17 0.21 7 8 9 A A A Frequencies -- 204.3395 239.3226 294.8410 Red. masses -- 3.6664 3.2901 4.0296 Frc consts -- 0.0902 0.1110 0.2064 IR Inten -- 8.5799 2.8874 10.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.22 -0.05 -0.06 -0.04 -0.02 -0.08 0.12 2 1 -0.05 0.20 0.31 -0.17 -0.09 -0.04 0.10 -0.23 -0.09 3 6 -0.03 0.06 0.03 0.01 -0.07 0.09 -0.11 -0.06 0.03 4 1 0.00 0.07 -0.09 0.06 -0.06 0.25 -0.20 -0.08 0.02 5 6 -0.09 -0.03 -0.04 -0.05 -0.08 -0.02 -0.06 0.08 -0.11 6 1 -0.06 -0.04 -0.19 -0.02 -0.10 -0.13 -0.10 0.18 -0.09 7 6 -0.15 -0.06 0.11 -0.08 -0.10 0.02 0.08 0.08 -0.15 8 1 -0.34 -0.14 0.27 -0.07 -0.17 0.03 -0.01 0.06 -0.08 9 6 0.03 0.00 -0.08 0.16 0.03 0.00 -0.16 0.02 0.08 10 1 0.17 -0.11 -0.11 0.36 -0.10 0.09 -0.38 0.17 0.06 11 1 0.11 -0.02 -0.12 0.23 0.18 -0.06 -0.32 0.02 0.18 12 1 0.00 0.19 -0.18 0.15 0.17 -0.06 -0.07 -0.24 0.27 13 6 0.04 -0.01 0.01 -0.05 0.12 -0.08 0.02 -0.01 0.06 14 8 0.08 -0.04 -0.09 0.01 0.18 -0.04 0.28 0.11 -0.02 15 8 0.11 -0.10 -0.20 -0.02 0.13 -0.02 -0.01 -0.01 -0.07 16 6 0.00 0.08 0.10 0.01 -0.18 0.07 -0.02 -0.11 0.06 17 1 -0.12 0.11 0.19 0.25 -0.21 0.19 0.07 -0.12 0.16 18 1 0.22 0.19 0.20 -0.09 -0.27 0.05 -0.02 -0.13 0.08 19 1 -0.17 0.05 0.11 -0.11 -0.32 0.05 -0.14 -0.21 0.05 10 11 12 A A A Frequencies -- 317.2505 413.3542 449.9799 Red. masses -- 3.0200 4.1990 2.5171 Frc consts -- 0.1791 0.4227 0.3003 IR Inten -- 20.2478 1.2517 11.1333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.04 0.15 0.06 -0.02 -0.07 0.03 2 1 -0.01 -0.19 -0.18 0.05 0.24 0.14 -0.08 -0.09 0.01 3 6 0.10 -0.05 0.21 0.23 0.07 0.04 -0.04 -0.04 0.06 4 1 0.24 -0.02 0.56 0.36 0.11 0.15 -0.15 -0.06 0.19 5 6 0.01 -0.04 -0.13 0.18 0.05 -0.08 -0.02 0.16 -0.11 6 1 0.04 -0.06 -0.26 0.21 0.04 -0.29 -0.07 0.45 -0.49 7 6 0.00 -0.01 -0.18 0.07 0.03 0.04 0.14 0.00 0.15 8 1 -0.10 -0.08 -0.08 0.00 0.05 0.09 0.07 -0.05 0.19 9 6 -0.02 0.07 0.10 0.01 -0.02 -0.01 0.01 -0.15 -0.02 10 1 -0.03 0.10 0.19 -0.02 0.00 -0.05 -0.14 -0.07 -0.18 11 1 -0.15 0.26 0.16 0.04 -0.10 -0.01 0.07 -0.43 -0.03 12 1 0.10 -0.09 0.26 -0.01 -0.01 -0.04 -0.08 -0.14 -0.11 13 6 -0.01 0.05 0.03 -0.03 -0.03 0.06 0.00 0.05 -0.04 14 8 -0.13 -0.09 -0.06 0.01 -0.04 0.01 -0.09 0.00 -0.02 15 8 0.06 -0.02 -0.02 -0.20 -0.02 -0.08 0.02 0.05 0.00 16 6 0.04 0.08 -0.01 -0.25 -0.14 -0.01 0.04 0.02 0.00 17 1 -0.04 0.09 -0.03 -0.08 -0.17 0.08 0.05 0.02 0.01 18 1 0.10 0.12 0.01 -0.27 -0.20 0.00 0.03 0.01 0.00 19 1 0.05 0.12 0.00 -0.34 -0.23 -0.02 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 587.2572 660.9503 687.5967 Red. masses -- 4.0255 3.3791 4.9209 Frc consts -- 0.8180 0.8697 1.3708 IR Inten -- 4.6689 9.3325 36.5942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 -0.18 -0.13 0.02 -0.11 0.08 -0.04 -0.17 2 1 0.10 0.08 -0.30 -0.11 -0.26 -0.37 0.25 -0.21 -0.36 3 6 -0.04 0.23 0.11 0.07 -0.13 -0.02 -0.03 0.07 -0.05 4 1 0.18 0.27 0.58 0.12 -0.11 0.01 -0.03 0.06 0.27 5 6 -0.18 0.00 -0.04 0.16 0.02 -0.03 -0.06 0.03 0.02 6 1 -0.15 -0.04 -0.02 0.16 0.08 -0.23 -0.06 -0.01 0.13 7 6 0.04 -0.08 -0.02 -0.06 0.07 0.14 -0.03 -0.04 0.04 8 1 0.00 -0.20 0.03 -0.31 0.01 0.32 0.38 0.04 -0.28 9 6 0.05 -0.13 0.01 -0.07 0.09 0.01 0.03 -0.07 0.02 10 1 0.01 -0.10 -0.01 0.02 0.01 -0.05 0.15 -0.15 -0.01 11 1 0.04 -0.17 0.03 0.05 0.00 -0.05 0.12 -0.10 -0.04 12 1 0.05 -0.17 0.03 -0.14 0.28 -0.14 -0.02 0.08 -0.10 13 6 -0.01 -0.11 -0.09 -0.15 -0.01 0.02 -0.13 0.20 0.45 14 8 0.12 0.07 0.05 0.08 0.10 -0.04 0.04 -0.07 -0.11 15 8 0.00 -0.12 0.08 0.03 -0.17 0.07 0.02 -0.01 -0.10 16 6 0.00 0.00 0.00 0.04 0.01 0.01 -0.01 0.00 0.00 17 1 -0.16 0.02 -0.08 -0.25 0.05 -0.11 0.03 0.00 0.04 18 1 0.03 0.05 -0.02 0.11 0.10 -0.01 0.01 -0.01 0.02 19 1 0.10 0.06 0.00 0.18 0.12 0.01 -0.05 -0.03 -0.01 16 17 18 A A A Frequencies -- 738.5288 866.7707 892.9888 Red. masses -- 1.4970 1.3386 1.3259 Frc consts -- 0.4811 0.5925 0.6229 IR Inten -- 11.5430 36.5263 45.0859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 -0.01 -0.02 0.04 -0.01 -0.04 -0.08 2 1 -0.24 0.46 0.53 -0.03 0.08 0.13 -0.06 0.32 0.30 3 6 0.02 -0.03 -0.03 0.00 -0.03 -0.03 -0.01 -0.02 -0.08 4 1 0.06 -0.01 0.03 0.04 -0.03 0.37 0.11 -0.01 0.49 5 6 0.00 0.01 0.04 0.01 0.04 -0.14 0.00 -0.03 0.05 6 1 -0.01 0.09 -0.13 0.00 -0.26 0.79 -0.02 0.06 -0.04 7 6 0.04 -0.02 -0.06 0.00 0.02 0.03 0.03 0.02 0.00 8 1 0.41 0.17 -0.36 0.11 -0.07 -0.04 -0.42 -0.19 0.36 9 6 0.04 -0.03 -0.02 0.00 0.01 0.03 0.02 0.05 -0.03 10 1 0.01 0.00 0.02 -0.01 -0.01 -0.08 -0.23 0.21 -0.05 11 1 -0.01 0.02 0.01 0.10 -0.18 -0.02 -0.08 -0.04 0.05 12 1 0.07 -0.11 0.05 -0.10 0.13 -0.12 0.03 -0.18 0.09 13 6 -0.09 0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 0.05 14 8 0.00 0.07 -0.04 -0.01 0.01 0.00 0.01 -0.03 0.01 15 8 0.01 -0.07 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 16 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.00 17 1 -0.14 0.02 -0.06 -0.02 0.00 -0.01 0.11 0.00 0.04 18 1 0.05 0.05 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 19 1 0.09 0.05 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 911.8554 972.0903 977.4686 Red. masses -- 1.6943 1.7830 1.6720 Frc consts -- 0.8300 0.9927 0.9412 IR Inten -- 111.3638 46.7907 37.7451 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.07 0.08 -0.04 0.08 0.06 -0.02 0.08 2 1 -0.08 0.16 0.20 0.13 -0.14 -0.06 0.10 -0.23 -0.16 3 6 0.02 0.04 0.14 -0.01 0.03 -0.09 0.00 0.03 -0.07 4 1 -0.24 -0.01 -0.57 -0.07 -0.01 0.40 0.11 0.04 0.16 5 6 -0.01 0.02 -0.06 0.03 0.04 0.04 -0.05 -0.07 0.03 6 1 0.04 -0.20 0.25 -0.03 0.17 0.13 0.04 -0.18 -0.27 7 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.03 8 1 -0.27 -0.20 0.23 -0.24 0.05 0.16 0.20 -0.05 -0.13 9 6 0.05 0.00 -0.03 -0.03 -0.08 -0.06 0.06 0.11 0.02 10 1 -0.20 0.17 -0.02 0.26 -0.21 0.22 -0.42 0.36 -0.23 11 1 -0.08 -0.06 0.06 -0.14 0.41 -0.02 0.06 -0.40 0.06 12 1 0.08 -0.26 0.13 0.20 -0.13 0.19 -0.13 -0.08 -0.07 13 6 -0.03 0.06 0.03 0.04 0.08 -0.03 0.05 0.06 -0.03 14 8 -0.02 0.04 -0.04 -0.04 0.05 -0.04 -0.03 0.03 -0.02 15 8 0.01 -0.05 0.02 0.02 -0.05 0.03 0.02 -0.04 0.03 16 6 -0.04 -0.03 0.00 -0.07 -0.06 0.00 -0.06 -0.05 0.00 17 1 -0.20 0.01 -0.07 -0.35 0.00 -0.12 -0.29 0.00 -0.09 18 1 0.01 0.03 -0.02 0.02 0.06 -0.02 0.02 0.05 -0.02 19 1 0.07 0.04 0.00 0.09 0.07 0.01 0.07 0.06 0.01 22 23 24 A A A Frequencies -- 1015.2252 1070.9601 1098.0981 Red. masses -- 1.6402 1.2613 1.4593 Frc consts -- 0.9960 0.8524 1.0367 IR Inten -- 72.2276 8.3803 6.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 0.00 0.00 -0.01 -0.02 0.02 -0.04 2 1 0.03 0.20 0.20 0.00 0.02 0.01 -0.13 0.01 0.00 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.07 0.02 4 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.57 0.11 -0.20 5 6 -0.03 -0.04 0.04 0.00 0.00 0.00 -0.04 -0.03 -0.04 6 1 -0.09 0.17 -0.08 0.00 0.01 0.00 -0.31 0.57 0.28 7 6 0.10 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.03 0.05 8 1 -0.19 -0.19 0.13 0.00 0.00 0.00 0.09 0.05 -0.05 9 6 -0.09 0.02 0.11 0.00 0.00 0.00 -0.01 0.03 -0.03 10 1 0.21 -0.22 -0.08 0.00 0.00 0.00 -0.08 0.08 0.00 11 1 0.23 -0.17 -0.10 0.00 0.00 0.00 -0.07 0.10 0.00 12 1 -0.27 0.55 -0.34 0.00 0.00 0.00 0.03 -0.05 0.04 13 6 0.04 0.05 0.00 -0.01 0.00 0.01 0.06 0.03 0.01 14 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.02 15 8 0.02 -0.01 0.01 -0.01 0.03 0.05 0.07 0.02 0.01 16 6 -0.05 -0.03 0.00 0.03 -0.06 -0.12 -0.09 -0.03 -0.01 17 1 -0.18 0.00 -0.06 -0.23 0.05 0.19 -0.11 -0.01 -0.04 18 1 0.00 0.03 -0.02 0.64 0.16 0.34 -0.03 0.02 -0.02 19 1 0.05 0.04 0.00 -0.58 0.05 0.03 0.04 0.03 -0.01 25 26 27 A A A Frequencies -- 1113.1750 1128.5768 1165.8193 Red. masses -- 2.8788 1.7333 1.7046 Frc consts -- 2.1018 1.3007 1.3650 IR Inten -- 59.4993 29.9413 37.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.05 -0.07 0.05 -0.05 -0.01 0.09 -0.01 2 1 -0.17 0.12 0.03 -0.16 0.07 0.01 -0.22 -0.06 -0.08 3 6 -0.02 -0.05 0.01 -0.01 -0.03 0.01 0.05 -0.03 -0.01 4 1 -0.65 -0.23 0.19 -0.26 -0.09 0.05 -0.52 -0.18 0.07 5 6 0.03 0.01 0.00 0.01 0.01 -0.01 0.05 0.01 0.03 6 1 0.17 -0.30 -0.14 0.10 -0.21 -0.08 -0.20 0.58 0.21 7 6 -0.01 0.00 0.01 0.01 0.00 0.02 -0.12 -0.02 -0.08 8 1 0.07 0.05 -0.06 0.06 0.06 -0.03 -0.06 -0.14 -0.08 9 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.02 0.04 10 1 0.01 0.00 0.01 0.02 -0.02 0.02 -0.08 0.05 -0.10 11 1 -0.01 -0.01 0.01 -0.03 0.05 0.00 0.09 -0.27 0.03 12 1 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.03 -0.11 -0.01 13 6 0.04 0.00 0.01 0.06 0.00 0.02 0.08 0.06 0.00 14 8 0.03 -0.03 0.02 0.03 -0.07 0.04 0.01 -0.02 0.01 15 8 0.22 0.02 0.06 -0.03 0.11 -0.06 -0.07 -0.05 0.00 16 6 -0.25 0.02 -0.08 0.02 -0.12 0.07 0.05 0.01 0.01 17 1 0.21 -0.03 0.08 -0.59 0.00 -0.25 -0.01 0.01 0.02 18 1 -0.19 -0.09 0.01 0.18 0.23 -0.10 -0.02 -0.06 0.02 19 1 -0.18 -0.10 -0.08 0.42 0.26 0.08 -0.06 -0.05 0.00 28 29 30 A A A Frequencies -- 1170.5235 1198.5239 1213.1850 Red. masses -- 3.0222 1.6560 1.0685 Frc consts -- 2.4396 1.4015 0.9266 IR Inten -- 293.3013 61.3992 72.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.06 0.04 0.00 0.00 0.00 0.00 2 1 -0.52 -0.01 0.07 0.56 0.20 0.02 -0.08 -0.02 0.00 3 6 -0.01 -0.01 0.01 0.04 0.00 0.03 0.00 0.00 0.00 4 1 -0.20 -0.06 0.06 -0.50 -0.16 0.12 0.00 0.00 0.01 5 6 -0.07 -0.06 -0.05 0.00 -0.10 -0.04 0.00 0.00 0.00 6 1 0.04 -0.30 -0.08 -0.18 0.33 0.08 0.00 -0.01 -0.01 7 6 0.14 -0.06 0.12 0.05 -0.09 0.08 0.00 0.01 -0.01 8 1 0.19 0.12 0.01 0.15 0.04 -0.04 -0.01 0.02 -0.01 9 6 -0.10 0.08 -0.07 -0.05 0.07 -0.04 -0.02 -0.06 -0.04 10 1 0.04 0.00 0.05 -0.15 0.15 0.01 -0.28 0.28 0.50 11 1 -0.19 0.41 -0.01 -0.07 0.22 -0.03 0.18 -0.22 -0.11 12 1 -0.02 0.09 -0.03 0.02 0.13 -0.01 0.44 0.52 0.17 13 6 0.19 0.17 0.00 -0.08 -0.06 -0.01 0.01 0.01 0.00 14 8 0.00 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 15 8 -0.11 -0.13 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 16 6 0.07 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.06 0.02 0.09 0.02 -0.01 -0.02 -0.01 0.00 -0.01 18 1 -0.10 -0.19 0.07 0.03 0.06 -0.03 0.00 0.00 0.01 19 1 -0.23 -0.18 -0.02 0.04 0.05 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1232.3627 1240.6136 1249.2422 Red. masses -- 1.0649 1.0557 1.0727 Frc consts -- 0.9529 0.9573 0.9863 IR Inten -- 69.4539 30.0378 16.4954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 2 1 0.02 0.01 0.01 -0.03 -0.01 0.00 0.22 0.09 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.01 0.06 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 9 6 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.14 -0.02 -0.48 0.00 0.00 -0.02 0.02 -0.01 0.02 11 1 0.58 0.22 -0.40 0.02 0.01 -0.01 -0.01 -0.05 0.02 12 1 0.27 -0.12 0.33 0.00 -0.01 0.01 0.00 -0.02 0.00 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 16 6 0.00 0.00 0.00 -0.02 0.02 0.06 0.00 0.06 -0.02 17 1 -0.01 0.01 0.02 0.16 -0.13 -0.70 -0.34 0.09 0.00 18 1 -0.01 -0.02 0.01 0.26 0.32 -0.01 0.05 -0.45 0.49 19 1 0.00 0.00 0.00 -0.15 -0.51 -0.10 0.32 -0.46 -0.18 34 35 36 A A A Frequencies -- 1260.1862 1269.9719 1327.4670 Red. masses -- 1.2650 1.3263 1.2951 Frc consts -- 1.1836 1.2603 1.3447 IR Inten -- 61.0115 67.5536 176.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.05 -0.03 0.02 0.01 0.00 0.00 2 1 0.48 0.22 0.05 -0.53 -0.19 -0.01 -0.03 -0.01 0.00 3 6 -0.04 -0.06 0.02 0.04 0.08 -0.02 0.01 0.01 0.00 4 1 0.05 -0.03 -0.01 -0.12 0.02 0.06 -0.03 -0.01 0.00 5 6 -0.01 -0.01 -0.03 -0.02 -0.07 -0.04 -0.01 -0.02 0.00 6 1 0.01 -0.07 -0.03 -0.09 0.10 0.05 -0.03 0.02 0.00 7 6 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.02 -0.01 0.01 8 1 -0.21 0.69 0.03 -0.25 0.70 0.09 0.04 -0.05 -0.01 9 6 0.04 -0.01 0.03 0.02 0.00 0.04 -0.08 0.12 -0.05 10 1 0.06 -0.03 0.06 -0.02 0.01 -0.05 0.45 -0.24 0.22 11 1 0.04 -0.22 0.06 0.03 -0.04 0.03 0.14 -0.59 -0.06 12 1 0.01 -0.06 0.02 -0.06 0.02 -0.05 0.17 -0.32 0.32 13 6 0.07 0.05 -0.01 -0.07 -0.05 0.01 -0.01 -0.01 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 8 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 16 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 1 0.05 -0.02 -0.03 0.01 0.01 0.03 0.11 -0.02 0.04 18 1 -0.07 0.10 -0.18 0.06 -0.03 0.09 0.10 0.04 0.06 19 1 -0.19 0.09 0.06 0.13 -0.02 -0.03 0.13 0.03 -0.01 37 38 39 A A A Frequencies -- 1335.7135 1433.1090 1491.5309 Red. masses -- 1.1866 6.1477 6.9201 Frc consts -- 1.2473 7.4392 9.0704 IR Inten -- 56.6249 278.5072 135.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.33 0.20 -0.03 -0.30 -0.24 0.00 2 1 -0.07 -0.03 0.00 -0.42 0.11 0.13 0.31 -0.01 0.06 3 6 0.01 0.02 0.00 -0.25 -0.17 0.04 0.18 0.24 -0.01 4 1 -0.02 0.01 0.01 0.09 -0.08 0.23 -0.32 0.08 -0.05 5 6 0.00 -0.01 0.00 0.03 -0.25 -0.08 -0.01 -0.32 -0.10 6 1 -0.01 0.02 0.00 -0.07 0.05 -0.23 -0.20 0.26 -0.02 7 6 0.01 0.00 0.00 -0.06 0.36 0.06 -0.01 0.39 0.07 8 1 0.01 -0.01 0.00 0.29 -0.19 -0.12 0.22 -0.23 -0.02 9 6 -0.02 0.02 -0.01 0.03 -0.10 0.02 0.03 -0.10 0.01 10 1 0.08 -0.05 0.04 0.17 -0.14 0.00 0.14 -0.11 0.02 11 1 0.02 -0.11 -0.01 0.01 0.03 0.00 -0.01 0.08 0.00 12 1 0.03 -0.06 0.06 0.00 -0.10 0.06 0.02 -0.07 0.04 13 6 -0.04 -0.03 0.00 -0.06 -0.03 -0.01 0.08 0.06 0.00 14 8 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 15 8 0.05 0.03 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 16 6 0.08 0.02 0.02 0.02 0.00 0.01 -0.02 0.00 0.00 17 1 -0.52 0.11 -0.17 0.00 0.00 0.01 0.01 0.00 0.00 18 1 -0.45 -0.21 -0.26 0.02 0.01 0.01 0.00 0.00 0.00 19 1 -0.55 -0.15 0.04 0.02 0.02 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1537.2608 1804.6452 2674.0079 Red. masses -- 6.9664 11.6632 1.0902 Frc consts -- 9.6995 22.3795 4.5928 IR Inten -- 19.0473 531.4303 56.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.01 0.08 -0.03 0.05 0.00 0.00 0.00 2 1 0.09 -0.04 -0.14 0.29 0.11 -0.02 0.00 0.00 0.00 3 6 0.41 -0.25 -0.11 0.02 0.00 -0.01 0.00 0.00 0.00 4 1 -0.09 -0.41 -0.11 -0.01 -0.03 0.02 0.00 0.00 0.00 5 6 -0.47 0.11 0.08 -0.02 0.00 0.01 0.00 0.00 0.00 6 1 -0.29 -0.32 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.04 0.18 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.13 0.04 0.16 -0.01 0.01 0.03 0.01 0.00 0.01 9 6 0.02 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.05 -0.06 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.04 -0.04 0.01 -0.46 0.51 -0.39 0.00 0.00 0.00 14 8 -0.01 0.02 -0.01 0.25 -0.35 0.24 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.08 17 1 -0.02 0.00 -0.01 0.11 0.00 0.04 0.00 0.04 0.04 18 1 0.00 0.00 0.00 0.03 0.05 -0.01 0.39 -0.38 -0.36 19 1 0.00 0.00 0.00 0.03 0.06 0.01 -0.11 0.21 -0.71 43 44 45 A A A Frequencies -- 2679.1044 2684.4607 2692.4608 Red. masses -- 1.0850 1.0798 1.0916 Frc consts -- 4.5882 4.5846 4.6623 IR Inten -- 82.9319 37.5878 57.6738 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 1 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.02 0.01 0.03 -0.26 -0.06 -0.35 0.01 0.00 0.01 9 6 -0.06 -0.02 0.06 -0.04 -0.04 -0.05 0.00 0.00 0.00 10 1 0.34 0.49 -0.08 0.28 0.39 -0.11 -0.01 -0.01 0.00 11 1 -0.10 -0.02 -0.09 0.38 0.07 0.59 -0.01 0.00 -0.01 12 1 0.50 -0.24 -0.55 -0.18 0.05 0.15 -0.01 0.00 0.01 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 -0.01 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.17 -0.73 0.10 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.30 -0.26 -0.32 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.40 46 47 48 A A A Frequencies -- 2707.4603 2734.8541 2758.6792 Red. masses -- 1.0755 1.0693 1.0224 Frc consts -- 4.6449 4.7121 4.5842 IR Inten -- 132.5039 87.5672 30.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.05 -0.05 0.00 0.00 0.00 2 1 0.02 -0.08 0.08 0.18 -0.67 0.67 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.03 0.00 -0.05 0.18 0.01 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 -0.02 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 7 6 -0.04 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.53 0.11 0.70 -0.08 -0.01 -0.10 0.01 0.00 0.01 9 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.20 -0.06 -0.01 -0.01 0.00 0.00 -0.01 0.00 11 1 0.16 0.02 0.25 -0.02 0.00 -0.03 0.01 0.00 0.01 12 1 -0.14 0.05 0.13 -0.02 0.01 0.02 0.01 0.00 -0.01 13 6 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.62 -0.09 18 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.32 -0.32 -0.33 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.14 0.50 49 50 51 A A A Frequencies -- 2765.4756 2781.8214 2790.8559 Red. masses -- 1.0799 1.0373 1.0753 Frc consts -- 4.8659 4.7295 4.9345 IR Inten -- 88.4959 82.7690 160.8358 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 0.00 0.00 2 1 -0.03 0.14 -0.14 0.01 -0.02 0.02 0.01 -0.01 0.01 3 6 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 1 -0.26 0.93 0.03 0.01 -0.04 0.00 -0.04 0.15 0.00 5 6 0.01 0.00 0.00 0.03 0.01 0.00 -0.07 -0.03 -0.01 6 1 -0.15 -0.06 -0.02 -0.33 -0.13 -0.05 0.84 0.32 0.12 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 8 1 -0.01 0.00 -0.01 0.02 0.00 0.03 0.05 0.01 0.07 9 6 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.01 -0.01 10 1 0.00 0.00 0.00 -0.32 -0.42 0.08 -0.12 -0.16 0.03 11 1 -0.01 0.00 -0.01 0.31 0.08 0.48 0.13 0.03 0.20 12 1 0.00 0.00 0.00 0.32 -0.14 -0.37 0.13 -0.05 -0.15 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 126.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 586.568001949.840752388.16824 X 1.00000 -0.00275 0.00103 Y 0.00273 0.99989 0.01423 Z -0.00107 -0.01423 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14766 0.04442 0.03627 Rotational constants (GHZ): 3.07678 0.92558 0.75570 1 imaginary frequencies ignored. Zero-point vibrational energy 371863.5 (Joules/Mol) 88.87751 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.44 46.27 80.40 136.07 178.70 (Kelvin) 294.00 344.33 424.21 456.45 594.72 647.42 844.93 950.96 989.30 1062.58 1247.09 1284.81 1311.95 1398.62 1406.36 1460.68 1540.87 1579.92 1601.61 1623.77 1677.35 1684.12 1724.41 1745.50 1773.09 1784.96 1797.38 1813.12 1827.20 1909.93 1921.79 2061.92 2145.98 2211.77 2596.48 3847.30 3854.63 3862.34 3873.85 3895.43 3934.84 3969.12 3978.90 4002.42 4015.41 Zero-point correction= 0.141635 (Hartree/Particle) Thermal correction to Energy= 0.152002 Thermal correction to Enthalpy= 0.152946 Thermal correction to Gibbs Free Energy= 0.103451 Sum of electronic and zero-point Energies= 0.098966 Sum of electronic and thermal Energies= 0.109333 Sum of electronic and thermal Enthalpies= 0.110277 Sum of electronic and thermal Free Energies= 0.060782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.383 35.190 104.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 29.392 Vibrational 93.605 29.229 34.370 Vibration 1 0.593 1.985 6.278 Vibration 2 0.594 1.983 5.692 Vibration 3 0.596 1.975 4.598 Vibration 4 0.603 1.953 3.563 Vibration 5 0.610 1.929 3.034 Vibration 6 0.640 1.834 2.094 Vibration 7 0.657 1.780 1.808 Vibration 8 0.689 1.683 1.446 Vibration 9 0.704 1.641 1.324 Vibration 10 0.777 1.441 0.915 Vibration 11 0.809 1.361 0.796 Vibration 12 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.260517D-47 -47.584165 -109.566588 Total V=0 0.365952D+18 17.563424 40.441279 Vib (Bot) 0.791471D-61 -61.101565 -140.691553 Vib (Bot) 1 0.865334D+01 0.937184 2.157945 Vib (Bot) 2 0.643739D+01 0.808710 1.862124 Vib (Bot) 3 0.369698D+01 0.567847 1.307515 Vib (Bot) 4 0.217218D+01 0.336896 0.775732 Vib (Bot) 5 0.164369D+01 0.215819 0.496941 Vib (Bot) 6 0.974170D+00 -0.011365 -0.026169 Vib (Bot) 7 0.819569D+00 -0.086415 -0.198977 Vib (Bot) 8 0.646875D+00 -0.189180 -0.435602 Vib (Bot) 9 0.593507D+00 -0.226574 -0.521706 Vib (Bot) 10 0.426939D+00 -0.369634 -0.851113 Vib (Bot) 11 0.381106D+00 -0.418954 -0.964677 Vib (Bot) 12 0.257593D+00 -0.589066 -1.356375 Vib (V=0) 0.111179D+05 4.046024 9.316314 Vib (V=0) 1 0.916777D+01 0.962264 2.215694 Vib (V=0) 2 0.695678D+01 0.842408 1.939717 Vib (V=0) 3 0.423063D+01 0.626405 1.442352 Vib (V=0) 4 0.272899D+01 0.436001 1.003930 Vib (V=0) 5 0.221805D+01 0.345972 0.796629 Vib (V=0) 6 0.159499D+01 0.202758 0.466869 Vib (V=0) 7 0.146005D+01 0.164367 0.378470 Vib (V=0) 8 0.131759D+01 0.119779 0.275802 Vib (V=0) 9 0.127605D+01 0.105867 0.243768 Vib (V=0) 10 0.115748D+01 0.063513 0.146243 Vib (V=0) 11 0.112868D+01 0.052572 0.121051 Vib (V=0) 12 0.106245D+01 0.026310 0.060581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556369D+08 7.745363 17.834357 Rotational 0.591613D+06 5.772038 13.290608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002692 0.000001826 0.000000383 2 1 0.000000506 0.000000455 0.000000151 3 6 -0.000001322 -0.000003182 -0.000000296 4 1 -0.000000336 -0.000000251 0.000000543 5 6 -0.000000230 0.000000165 -0.000001342 6 1 0.000000088 -0.000000184 0.000000051 7 6 -0.000002137 0.000000668 0.000000771 8 1 0.000000169 0.000000134 0.000000068 9 6 0.000000126 0.000000757 -0.000000377 10 1 -0.000000210 0.000000263 0.000000166 11 1 0.000000088 -0.000000205 -0.000000048 12 1 0.000000041 -0.000000071 0.000000001 13 6 0.000001398 -0.000000544 -0.000000258 14 8 -0.000000140 0.000000177 0.000000059 15 8 -0.000000973 0.000000695 0.000000461 16 6 0.000000222 -0.000000337 -0.000000585 17 1 -0.000000425 -0.000000257 0.000000008 18 1 0.000000199 -0.000000184 -0.000000073 19 1 0.000000244 0.000000075 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000000808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004012 RMS 0.000000991 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 --- -0.28109 0.00009 0.00022 0.00133 0.01093 Eigenvalues --- 0.01544 0.01623 0.02471 0.02909 0.04355 Eigenvalues --- 0.04445 0.04495 0.05137 0.06039 0.06067 Eigenvalues --- 0.06109 0.08849 0.09072 0.10092 0.10368 Eigenvalues --- 0.10742 0.10899 0.11314 0.12012 0.12272 Eigenvalues --- 0.13720 0.14249 0.14485 0.14586 0.14927 Eigenvalues --- 0.18283 0.19834 0.21778 0.25803 0.25935 Eigenvalues --- 0.25990 0.26360 0.26598 0.27037 0.27257 Eigenvalues --- 0.27752 0.27878 0.28886 0.35868 0.41040 Eigenvalues --- 0.43011 0.47691 0.50012 0.57700 0.73037 Eigenvalues --- 0.90382 Eigenvectors required to have negative eigenvalues: A5 A8 R7 D13 R5 1 0.43189 0.42500 -0.25165 0.24690 0.23722 R2 D2 A6 A7 A9 1 -0.23268 0.23200 -0.22956 -0.21829 -0.19935 Angle between quadratic step and forces= 88.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018115 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R2 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R3 2.76296 0.00000 0.00000 0.00000 0.00000 2.76296 R4 2.03487 0.00000 0.00000 0.00000 0.00000 2.03487 R5 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R6 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 R7 2.69792 0.00000 0.00000 0.00000 0.00000 2.69792 R8 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R9 2.80350 0.00000 0.00000 0.00000 0.00000 2.80350 R10 2.08155 0.00000 0.00000 0.00000 0.00000 2.08155 R11 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R12 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 R13 2.28965 0.00000 0.00000 0.00000 0.00000 2.28965 R14 2.62603 0.00000 0.00000 0.00000 0.00000 2.62603 R15 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R16 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R17 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R18 2.06969 0.00000 0.00000 0.00001 0.00001 2.06969 A1 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A2 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 A3 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A4 2.20127 0.00000 0.00000 0.00000 0.00000 2.20127 A5 1.81146 0.00000 0.00000 0.00000 0.00000 1.81146 A6 2.26611 0.00000 0.00000 0.00000 0.00000 2.26611 A7 2.26448 0.00000 0.00000 0.00000 0.00000 2.26449 A8 1.80470 0.00000 0.00000 -0.00001 -0.00001 1.80470 A9 2.20782 0.00000 0.00000 0.00000 0.00000 2.20783 A10 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A11 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A12 2.01293 0.00000 0.00000 0.00000 0.00000 2.01293 A13 1.94651 0.00000 0.00000 -0.00001 -0.00001 1.94650 A14 1.97389 0.00000 0.00000 0.00000 0.00000 1.97389 A15 1.94377 0.00000 0.00000 0.00000 0.00000 1.94377 A16 1.86708 0.00000 0.00000 0.00000 0.00000 1.86708 A17 1.85945 0.00000 0.00000 0.00000 0.00000 1.85945 A18 1.86691 0.00000 0.00000 0.00000 0.00000 1.86691 A19 2.28166 0.00000 0.00000 0.00000 0.00000 2.28166 A20 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A21 2.10394 0.00000 0.00000 0.00000 0.00000 2.10395 A22 2.03446 0.00000 0.00000 0.00001 0.00001 2.03447 A23 1.79640 0.00000 0.00000 0.00001 0.00001 1.79641 A24 1.89984 0.00000 0.00000 -0.00003 -0.00003 1.89981 A25 1.92423 0.00000 0.00000 0.00002 0.00002 1.92425 A26 1.95417 0.00000 0.00000 0.00000 0.00000 1.95416 A27 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A28 1.92839 0.00000 0.00000 0.00001 0.00001 1.92839 D1 2.17194 0.00000 0.00000 0.00003 0.00003 2.17197 D2 -1.06188 0.00000 0.00000 0.00002 0.00002 -1.06186 D3 -0.59709 0.00000 0.00000 0.00002 0.00002 -0.59706 D4 2.45228 0.00000 0.00000 0.00001 0.00001 2.45229 D5 -2.83880 0.00000 0.00000 -0.00002 -0.00002 -2.83882 D6 0.33412 0.00000 0.00000 -0.00001 -0.00001 0.33411 D7 -0.04678 0.00000 0.00000 -0.00001 -0.00001 -0.04679 D8 3.12614 0.00000 0.00000 0.00000 0.00000 3.12613 D9 2.66830 0.00000 0.00000 -0.00002 -0.00002 2.66828 D10 -0.35816 0.00000 0.00000 -0.00002 -0.00002 -0.35818 D11 -0.57032 0.00000 0.00000 -0.00003 -0.00003 -0.57036 D12 2.68640 0.00000 0.00000 -0.00004 -0.00004 2.68636 D13 -1.06049 0.00000 0.00000 0.00001 0.00001 -1.06048 D14 2.38666 0.00000 0.00000 0.00001 0.00001 2.38667 D15 2.19121 0.00000 0.00000 0.00001 0.00001 2.19122 D16 -0.64483 0.00000 0.00000 0.00001 0.00001 -0.64482 D17 -2.47302 0.00000 0.00000 0.00000 0.00000 -2.47301 D18 -0.36772 0.00000 0.00000 0.00000 0.00000 -0.36772 D19 1.73537 0.00000 0.00000 0.00001 0.00001 1.73537 D20 0.95952 0.00000 0.00000 0.00000 0.00000 0.95952 D21 3.06481 0.00000 0.00000 0.00000 0.00000 3.06482 D22 -1.11528 0.00000 0.00000 0.00001 0.00001 -1.11528 D23 3.13404 0.00000 0.00000 0.00001 0.00001 3.13406 D24 0.02001 0.00000 0.00000 0.00002 0.00002 0.02003 D25 -2.94375 0.00000 0.00000 0.00046 0.00046 -2.94329 D26 1.26354 0.00000 0.00000 0.00047 0.00047 1.26401 D27 -0.85435 0.00000 0.00000 0.00047 0.00047 -0.85387 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.135284D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4621 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0768 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3843 -DE/DX = 0.0 ! ! R6 R(5,6) 1.072 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4277 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1015 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1023 -DE/DX = 0.0 ! ! R13 R(13,14) 1.2116 -DE/DX = 0.0 ! ! R14 R(13,15) 1.3896 -DE/DX = 0.0 ! ! R15 R(15,16) 1.4497 -DE/DX = 0.0 ! ! R16 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R17 R(16,18) 1.0942 -DE/DX = 0.0 ! ! R18 R(16,19) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.5851 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.128 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.0404 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.1234 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.789 -DE/DX = 0.0 ! ! A6 A(4,3,5) 129.8384 -DE/DX = 0.0 ! ! A7 A(3,5,6) 129.7452 -DE/DX = 0.0 ! ! A8 A(3,5,7) 103.402 -DE/DX = 0.0 ! ! A9 A(6,5,7) 126.4991 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.4736 -DE/DX = 0.0 ! ! A11 A(5,7,9) 122.0286 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.3325 -DE/DX = 0.0 ! ! A13 A(7,9,10) 111.5268 -DE/DX = 0.0 ! ! A14 A(7,9,11) 113.0953 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.3697 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9756 -DE/DX = 0.0 ! ! A17 A(10,9,12) 106.5384 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.966 -DE/DX = 0.0 ! ! A19 A(1,13,14) 130.7295 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.7 -DE/DX = 0.0 ! ! A21 A(14,13,15) 120.5471 -DE/DX = 0.0 ! ! A22 A(13,15,16) 116.5659 -DE/DX = 0.0 ! ! A23 A(15,16,17) 102.9262 -DE/DX = 0.0 ! ! A24 A(15,16,18) 108.8528 -DE/DX = 0.0 ! ! A25 A(15,16,19) 110.2504 -DE/DX = 0.0 ! ! A26 A(17,16,18) 111.9654 -DE/DX = 0.0 ! ! A27 A(17,16,19) 112.0751 -DE/DX = 0.0 ! ! A28 A(18,16,19) 110.4885 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 124.443 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -60.841 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) -34.2106 -DE/DX = 0.0 ! ! D4 D(13,1,3,5) 140.5054 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) -162.6512 -DE/DX = 0.0 ! ! D6 D(2,1,13,15) 19.1434 -DE/DX = 0.0 ! ! D7 D(3,1,13,14) -2.6803 -DE/DX = 0.0 ! ! D8 D(3,1,13,15) 179.1144 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 152.8823 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -20.5211 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -32.6771 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 153.9195 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -60.7615 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 136.7457 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 125.547 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -36.9459 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -141.6934 -DE/DX = 0.0 ! ! D18 D(5,7,9,11) -21.0688 -DE/DX = 0.0 ! ! D19 D(5,7,9,12) 99.4292 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 54.9762 -DE/DX = 0.0 ! ! D21 D(8,7,9,11) 175.6009 -DE/DX = 0.0 ! ! D22 D(8,7,9,12) -63.9011 -DE/DX = 0.0 ! ! D23 D(1,13,15,16) 179.5675 -DE/DX = 0.0 ! ! D24 D(14,13,15,16) 1.1466 -DE/DX = 0.0 ! ! D25 D(13,15,16,17) -168.6646 -DE/DX = 0.0 ! ! D26 D(13,15,16,18) 72.3952 -DE/DX = 0.0 ! ! D27 D(13,15,16,19) -48.9506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C7H10O2|WM1415|15-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.1952525111,0.4322155629,-0.4821893885|H,0.2 919025504,-0.2799748323,-1.3034728399|C,1.1513175902,1.4697943064,-0.2 771280996|H,0.9409149631,2.524160478,-0.2174998467|C,2.336196628,0.788 1677371,-0.0584757973|H,3.3471640354,1.0957401791,-0.238715492|C,1.901 4340695,-0.5152217949,0.3293619722|H,1.283820861,-0.6517225026,1.22455 60251|C,2.543551313,-1.7465427081,-0.192612384|H,1.8023839379,-2.53821 78608,-0.3856041091|H,3.0903810088,-1.5826663376,-1.1324674486|H,3.264 4268923,-2.161219193,0.5308343658|C,-1.1496153479,0.5549360917,0.07816 09279|O,-1.6409586119,1.4175497442,0.7728005247|O,-1.8851400781,-0.568 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 22:28:45 2017.