Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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. 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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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 1\butadiene_ethylene_guessTS_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultrafin e 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; ------------------------ butadiene ethylene guess ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33031 -0.02178 -0.34068 C -1.00453 0.99587 0.47367 C 1.05547 1.35263 -0.23776 C 1.56714 0.11076 -0.21972 C 0.36578 -1.5684 0.54 C -0.64608 -1.3059 -0.31228 H -2.06114 0.11074 -1.14085 H -1.43087 1.98323 0.37134 H 0.56508 1.7732 -1.10438 H 1.58571 -0.51918 -1.10214 H 0.92786 -2.49299 0.49836 H -0.90546 -2.0038 -1.10923 H 0.53329 -1.00359 1.45163 H 2.19372 -0.24806 0.5889 H 1.16169 2.04752 0.58215 H -0.38237 0.89172 1.35251 Add virtual bond connecting atoms H14 and H13 Dist= 3.81D+00. Add virtual bond connecting atoms H15 and H16 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4553 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0803 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0818 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0809 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.08 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3488 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.018 calculate D2E/DX2 analytically ! ! R16 R(15,16) 2.0769 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.8565 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9735 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.8572 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 122.6278 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 123.9842 calculate D2E/DX2 analytically ! ! A6 A(8,2,16) 113.0731 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 122.9083 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 123.1743 calculate D2E/DX2 analytically ! ! A9 A(9,3,15) 113.7617 calculate D2E/DX2 analytically ! ! A10 A(3,4,10) 122.1863 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.4242 calculate D2E/DX2 analytically ! ! A12 A(10,4,14) 113.8799 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 122.0939 calculate D2E/DX2 analytically ! ! A14 A(6,5,13) 123.0405 calculate D2E/DX2 analytically ! ! A15 A(11,5,13) 113.3591 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.4647 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.0117 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.0393 calculate D2E/DX2 analytically ! ! A19 A(5,13,14) 87.8643 calculate D2E/DX2 analytically ! ! A20 A(4,14,13) 88.1226 calculate D2E/DX2 analytically ! ! A21 A(3,15,16) 81.3968 calculate D2E/DX2 analytically ! ! A22 A(2,16,15) 94.1667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,8) 172.427 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -14.4676 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.8811 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,16) 172.2243 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1975 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.8874 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 173.8228 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 1.7379 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,15) 114.0002 calculate D2E/DX2 analytically ! ! D10 D(8,2,16,15) -72.3088 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,10) 4.7986 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,14) 169.9209 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,10) -170.3803 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,14) -5.2581 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,16) -79.2451 calculate D2E/DX2 analytically ! ! D16 D(9,3,15,16) 105.1765 calculate D2E/DX2 analytically ! ! D17 D(3,4,14,13) 93.8073 calculate D2E/DX2 analytically ! ! D18 D(10,4,14,13) -99.9401 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,1) -174.5241 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,12) -2.8288 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,1) 20.4133 calculate D2E/DX2 analytically ! ! D22 D(13,5,6,12) -167.8915 calculate D2E/DX2 analytically ! ! D23 D(6,5,13,14) -110.5899 calculate D2E/DX2 analytically ! ! D24 D(11,5,13,14) 83.1708 calculate D2E/DX2 analytically ! ! D25 D(5,13,14,4) 56.952 calculate D2E/DX2 analytically ! ! D26 D(3,15,16,2) -52.4876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330308 -0.021781 -0.340676 2 6 0 -1.004530 0.995869 0.473673 3 6 0 1.055469 1.352629 -0.237760 4 6 0 1.567143 0.110757 -0.219722 5 6 0 0.365779 -1.568395 0.539996 6 6 0 -0.646080 -1.305901 -0.312275 7 1 0 -2.061135 0.110739 -1.140851 8 1 0 -1.430867 1.983232 0.371338 9 1 0 0.565080 1.773203 -1.104379 10 1 0 1.585710 -0.519182 -1.102143 11 1 0 0.927862 -2.492989 0.498363 12 1 0 -0.905456 -2.003799 -1.109229 13 1 0 0.533291 -1.003590 1.451631 14 1 0 2.193720 -0.248060 0.588899 15 1 0 1.161687 2.047521 0.582152 16 1 0 -0.382367 0.891717 1.352514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.755273 2.208396 0.000000 4 C 2.903002 2.806728 1.343273 0.000000 5 C 2.458518 2.908195 3.100477 2.200000 0.000000 6 C 1.455314 2.458525 3.157310 2.629419 1.348750 7 H 1.091764 2.122865 3.474347 3.743379 3.396270 8 H 2.130059 1.080334 2.636385 3.583794 3.983772 9 H 2.719873 2.357577 1.080922 2.133184 3.729607 10 H 3.054570 3.389383 2.128847 1.084359 2.299065 11 H 3.451114 3.988343 3.917517 2.775576 1.082841 12 H 2.167849 3.393141 3.983754 3.372880 2.127336 13 H 2.765739 2.705389 2.945926 2.259212 1.085423 14 H 3.651587 3.433575 2.131006 1.084074 2.255448 15 H 3.368036 2.410444 1.080006 2.135053 3.702715 16 H 2.144752 1.081802 2.192894 2.623435 2.696676 6 7 8 9 10 6 C 0.000000 7 H 2.166977 0.000000 8 H 3.449871 2.488008 0.000000 9 H 3.402238 3.108396 2.491115 0.000000 10 H 2.494736 3.701051 4.187237 2.509327 0.000000 11 H 2.131573 4.289583 5.061254 4.571738 2.624938 12 H 1.090630 2.409951 4.285388 4.053178 2.900008 13 H 2.143285 3.833241 3.734442 3.774225 2.804282 14 H 3.161583 4.607013 4.261881 3.099220 1.817362 15 H 3.913242 4.135995 2.601906 1.809856 3.099130 16 H 2.769583 3.105649 1.803736 2.776868 3.448087 11 12 13 14 15 11 H 0.000000 12 H 2.486908 0.000000 13 H 1.811827 3.102969 0.000000 14 H 2.578818 3.946030 2.017959 0.000000 15 H 4.547299 4.852530 3.234217 2.516909 0.000000 16 H 3.728607 3.836380 2.107236 2.918634 2.076883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.469247 1.310951 -0.276023 2 6 0 0.595554 1.331077 0.542942 3 6 0 1.665786 -0.430451 -0.249922 4 6 0 0.688234 -1.351313 -0.277981 5 6 0 -1.311030 -0.864540 0.500476 6 6 0 -1.424714 0.213524 -0.302009 7 1 0 -0.604192 2.077989 -1.041132 8 1 0 1.366025 2.085599 0.478200 9 1 0 1.885901 0.218010 -1.086247 10 1 0 0.108674 -1.551388 -1.172360 11 1 0 -1.974052 -1.716559 0.416749 12 1 0 -2.167165 0.244555 -1.100305 13 1 0 -0.725986 -0.862698 1.414732 14 1 0 0.574559 -2.102109 0.495712 15 1 0 2.350714 -0.320719 0.577874 16 1 0 0.718019 0.671829 1.391876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4060861 3.7955249 2.4306351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.886747961041 2.477338997085 -0.521607095703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.125433111010 2.515371007125 1.026010845552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.147879459386 -0.813434810724 -0.472283327940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.300574626192 -2.553612227882 -0.525307337789 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 C5 Shell 5 SP 6 bf 17 - 20 -2.477486952677 -1.633743202564 0.945762180892 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 C6 Shell 6 SP 6 bf 21 - 24 -2.692319015031 0.403502382565 -0.570714073608 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 H7 Shell 7 S 6 bf 25 - 25 -1.141758077226 3.926830337446 -1.967454365121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.581413018308 3.941211316499 0.903666745701 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 H9 Shell 9 S 6 bf 27 - 27 3.563836863659 0.411978472188 -2.052709407047 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 H10 Shell 10 S 6 bf 28 - 28 0.205364484984 -2.931698569025 -2.215439709789 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 29 - 29 -3.730417273853 -3.243825539842 0.787542259250 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 30 - 30 -4.095348470819 0.462142466300 -2.079274861597 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 H13 Shell 13 S 6 bf 31 - 31 -1.371914631964 -1.630262131407 2.673455433016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.085759657602 -3.972410884600 0.936759186929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.442206103714 -0.606070389435 1.092023050963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.356858718562 1.269572048249 2.630264519267 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2085390725 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114612698333 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=7.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.76D-04 Max=3.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.51D-05 Max=6.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.10D-07 Max=3.28D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.65D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-08 Max=6.63D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=6.56D-09 NDo= 51 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) Virtual (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 -- -1.06694 -0.95845 -0.94170 -0.80523 -0.75448 Alpha occ. eigenvalues -- -0.66229 -0.62218 -0.59149 -0.53943 -0.51893 Alpha occ. eigenvalues -- -0.51042 -0.46294 -0.45151 -0.43876 -0.42671 Alpha occ. eigenvalues -- -0.33886 -0.33626 Alpha virt. eigenvalues -- 0.01649 0.04269 0.09001 0.17193 0.19440 Alpha virt. eigenvalues -- 0.20891 0.21577 0.21678 0.21965 0.22067 Alpha virt. eigenvalues -- 0.22820 0.23441 0.23801 0.23846 0.24673 Alpha virt. eigenvalues -- 0.24740 0.24854 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06694 -0.95845 -0.94170 -0.80523 -0.75448 1 1 C 1S 0.39850 -0.24234 0.37090 -0.27209 0.17320 2 1PX 0.03481 0.08861 0.17939 0.24570 0.06033 3 1PY -0.09570 0.05511 0.09226 0.06041 0.09000 4 1PZ 0.06313 -0.00184 0.07827 0.18460 0.00914 5 2 C 1S 0.34990 -0.01274 0.48550 0.35911 0.02090 6 1PX -0.08371 0.10758 -0.06971 0.11349 -0.14264 7 1PY -0.05746 -0.03310 0.04151 0.01711 0.07041 8 1PZ -0.06326 0.03288 -0.08065 0.11639 -0.07060 9 3 C 1S 0.29279 0.51408 -0.01434 -0.12811 -0.39677 10 1PX -0.09065 -0.07979 0.04317 0.02613 -0.21442 11 1PY -0.02022 -0.10002 0.10137 0.08618 -0.19950 12 1PZ 0.01409 0.00187 0.01313 0.06101 -0.01726 13 4 C 1S 0.31101 0.45045 -0.22023 -0.12126 0.40406 14 1PX 0.01167 0.15634 0.04521 -0.08946 -0.18359 15 1PY 0.07892 0.08926 0.02948 -0.03660 -0.21450 16 1PZ 0.01652 0.00118 -0.00721 0.06533 -0.00415 17 5 C 1S 0.34420 -0.23502 -0.42631 0.35914 -0.04617 18 1PX 0.04309 0.05637 0.02224 -0.00431 0.12289 19 1PY 0.09729 -0.11183 -0.01524 -0.11828 -0.11912 20 1PZ -0.05987 0.06105 0.05494 0.12284 0.06905 21 6 C 1S 0.39937 -0.37603 -0.21685 -0.28357 -0.19408 22 1PX 0.09826 -0.01147 0.07730 -0.02638 0.10774 23 1PY -0.02218 0.00041 0.21781 -0.25050 0.07079 24 1PZ 0.06388 -0.03716 -0.06238 0.18075 -0.00492 25 7 H 1S 0.13087 -0.09741 0.16266 -0.19069 0.10751 26 8 H 1S 0.12122 0.02070 0.21879 0.21548 -0.02499 27 9 H 1S 0.12437 0.20016 0.03207 -0.05195 -0.27128 28 10 H 1S 0.13876 0.15103 -0.12321 -0.05651 0.26676 29 11 H 1S 0.11665 -0.08496 -0.20136 0.21566 -0.00977 30 12 H 1S 0.13215 -0.15537 -0.09840 -0.19882 -0.12826 31 13 H 1S 0.16308 -0.05596 -0.16556 0.23282 0.05935 32 14 H 1S 0.13261 0.16948 -0.12747 0.00379 0.29150 33 15 H 1S 0.12007 0.21350 0.02296 -0.01046 -0.29043 34 16 H 1S 0.16990 0.03690 0.16750 0.22798 -0.06421 6 7 8 9 10 O O O O O Eigenvalues -- -0.66229 -0.62218 -0.59149 -0.53943 -0.51893 1 1 C 1S 0.27917 -0.01350 0.02049 -0.02086 -0.01192 2 1PX 0.03578 0.11019 -0.17896 -0.27177 0.08635 3 1PY 0.17494 0.31574 0.10955 -0.11813 0.03005 4 1PZ -0.11873 -0.20525 -0.15270 -0.21648 -0.03312 5 2 C 1S -0.24194 0.06847 0.00104 -0.01228 -0.05427 6 1PX -0.19985 0.19049 0.14197 0.26753 0.08121 7 1PY 0.03033 0.30367 0.03477 -0.10541 0.17504 8 1PZ -0.24724 -0.14289 0.15570 0.22726 -0.20176 9 3 C 1S 0.16446 0.00920 -0.01166 -0.03202 0.00090 10 1PX 0.10740 0.02736 0.15313 0.10207 0.38351 11 1PY 0.05690 0.03729 -0.11717 0.30591 0.24594 12 1PZ -0.03756 -0.15411 0.42059 -0.19981 0.08803 13 4 C 1S -0.14413 0.04175 0.00403 -0.03004 -0.00252 14 1PX 0.07054 -0.03747 0.09553 -0.29272 -0.26819 15 1PY 0.06778 -0.05189 -0.18863 -0.09190 -0.35465 16 1PZ 0.04918 -0.16309 0.41406 -0.19428 0.08170 17 5 C 1S 0.24656 0.05417 -0.01823 -0.00607 -0.01740 18 1PX 0.01501 -0.25857 -0.01285 0.20374 0.17179 19 1PY -0.20476 -0.23014 -0.14573 -0.17440 0.28066 20 1PZ 0.25307 -0.16610 0.13481 0.25239 -0.16778 21 6 C 1S -0.26539 -0.00821 0.03210 -0.01326 0.03731 22 1PX 0.13315 -0.29180 -0.13694 0.11341 0.13006 23 1PY 0.07264 -0.14941 0.16450 0.27393 -0.19624 24 1PZ 0.11935 -0.22901 -0.16623 -0.17303 0.16459 25 7 H 1S 0.25877 0.22259 0.15049 0.06645 0.01361 26 8 H 1S -0.18623 0.26471 0.07919 0.07589 0.11535 27 9 H 1S 0.13346 0.10895 -0.23994 0.23239 0.12517 28 10 H 1S -0.12916 0.13523 -0.22862 0.21404 0.10583 29 11 H 1S 0.20624 0.25445 0.06769 -0.00117 -0.23686 30 12 H 1S -0.23666 0.23278 0.16593 0.03950 -0.13895 31 13 H 1S 0.23944 -0.16247 0.09001 0.22532 -0.04995 32 14 H 1S -0.06310 -0.02935 0.28228 -0.02098 0.23142 33 15 H 1S 0.09538 -0.05674 0.26719 -0.03807 0.23924 34 16 H 1S -0.24455 -0.15601 0.10871 0.18651 -0.20027 11 12 13 14 15 O O O O O Eigenvalues -- -0.51042 -0.46294 -0.45151 -0.43876 -0.42671 1 1 C 1S -0.05324 -0.07364 0.04042 -0.04122 0.02568 2 1PX -0.15580 0.13221 -0.29081 0.19254 -0.09077 3 1PY 0.15106 -0.10969 0.21258 0.40971 0.05563 4 1PZ -0.20711 0.28190 0.27552 -0.08606 -0.11504 5 2 C 1S -0.02505 0.04429 0.01446 -0.00647 -0.00073 6 1PX 0.33056 -0.12223 -0.17644 -0.21792 0.04574 7 1PY 0.30892 0.18061 0.18922 -0.24639 -0.14401 8 1PZ 0.02478 -0.23382 0.31250 0.13945 0.16932 9 3 C 1S 0.00089 0.01785 0.02655 -0.00351 -0.00969 10 1PX -0.22201 0.01339 0.28338 -0.01243 -0.11589 11 1PY -0.17696 0.03993 -0.18158 0.08619 0.14233 12 1PZ -0.07022 -0.27089 -0.13919 -0.01462 -0.38790 13 4 C 1S 0.01288 -0.00151 0.03482 -0.00390 0.00861 14 1PX 0.18355 0.09943 0.14580 -0.08982 0.10826 15 1PY 0.22375 -0.12860 -0.26093 0.02176 -0.15478 16 1PZ 0.02264 0.18563 -0.25745 -0.02962 0.39401 17 5 C 1S 0.06416 -0.04589 0.00236 -0.00332 -0.00689 18 1PX 0.19642 0.10265 -0.27081 0.17291 -0.14796 19 1PY 0.33589 0.00882 0.14402 0.24589 0.02786 20 1PZ 0.16366 0.33676 0.14709 0.11109 -0.20267 21 6 C 1S 0.04357 0.08610 0.01646 -0.05495 -0.01423 22 1PX 0.04634 -0.25175 -0.18172 -0.35201 0.06036 23 1PY -0.03218 0.16842 0.18625 -0.26531 -0.06568 24 1PZ 0.19256 -0.15537 0.33628 -0.07981 0.14438 25 7 H 1S 0.16964 -0.27675 0.01953 0.25021 0.13093 26 8 H 1S 0.31563 0.06886 0.00230 -0.28409 -0.06341 27 9 H 1S -0.06452 0.19743 0.04242 0.03755 0.29284 28 10 H 1S -0.12104 -0.15568 0.13995 0.04665 -0.28661 29 11 H 1S -0.26083 -0.10195 0.03554 -0.26010 0.06565 30 12 H 1S -0.10147 0.28541 -0.08481 0.21454 -0.14128 31 13 H 1S 0.19217 0.23593 -0.02836 0.17322 -0.17730 32 14 H 1S -0.10878 0.18087 -0.00431 -0.01894 0.31141 33 15 H 1S -0.15436 -0.15720 0.06344 -0.00497 -0.30009 34 16 H 1S -0.09309 -0.21480 0.07647 0.20896 0.15306 16 17 18 19 20 O O V V V Eigenvalues -- -0.33886 -0.33626 0.01649 0.04269 0.09001 1 1 C 1S -0.00105 -0.00399 0.00339 0.01288 0.03500 2 1PX 0.01551 -0.29648 -0.19264 -0.21883 -0.26404 3 1PY 0.01289 0.26687 0.20831 0.17571 0.22358 4 1PZ 0.01214 0.36050 0.24416 0.22889 0.31282 5 2 C 1S 0.02610 -0.05400 0.03150 -0.01622 0.01864 6 1PX -0.15257 -0.23180 0.28735 0.06385 0.22544 7 1PY 0.15095 0.34626 -0.35022 -0.06260 -0.26940 8 1PZ 0.22034 0.23216 -0.32839 -0.08403 -0.23229 9 3 C 1S 0.01398 0.06322 -0.01027 0.01766 -0.02679 10 1PX 0.29137 -0.17414 0.05284 -0.35971 0.22659 11 1PY -0.35353 0.24722 -0.09930 0.39766 -0.24663 12 1PZ -0.22189 0.09427 -0.04538 0.22788 -0.14382 13 4 C 1S -0.08603 0.01963 -0.03491 -0.04580 0.03827 14 1PX 0.27157 -0.32104 0.09315 0.41791 -0.24496 15 1PY -0.13191 0.32368 -0.06742 -0.35907 0.19906 16 1PZ -0.08421 0.20819 -0.06341 -0.22985 0.14606 17 5 C 1S 0.06552 -0.00638 0.05093 0.01482 -0.03596 18 1PX 0.39066 0.20424 0.42207 -0.06232 -0.28962 19 1PY -0.17266 -0.15170 -0.24232 0.05155 0.17002 20 1PZ -0.22004 -0.20305 -0.31156 0.06807 0.19439 21 6 C 1S -0.00166 -0.00368 0.00898 -0.00367 -0.04444 22 1PX 0.31701 0.02335 -0.26605 0.22315 0.25386 23 1PY -0.24922 0.01339 0.17697 -0.19382 -0.21029 24 1PZ -0.34943 -0.04530 0.26133 -0.22205 -0.28992 25 7 H 1S -0.00197 -0.03160 0.01529 -0.00638 0.00068 26 8 H 1S 0.00038 0.03027 -0.00151 -0.00563 0.02205 27 9 H 1S 0.01911 0.06102 -0.03362 -0.01278 -0.00945 28 10 H 1S -0.08017 -0.03097 -0.02670 0.02042 0.00641 29 11 H 1S -0.03861 0.00823 -0.01161 -0.01055 -0.00107 30 12 H 1S 0.03246 0.01648 0.01873 0.00209 0.00758 31 13 H 1S 0.06827 -0.04986 -0.01240 0.05411 0.00806 32 14 H 1S -0.04051 -0.01779 -0.04283 0.03019 0.00497 33 15 H 1S -0.01201 0.02032 -0.03141 -0.02057 -0.01354 34 16 H 1S 0.05969 -0.07507 -0.00004 -0.04448 0.00142 21 22 23 24 25 V V V V V Eigenvalues -- 0.17193 0.19440 0.20891 0.21577 0.21678 1 1 C 1S -0.23600 -0.00503 0.02103 -0.01694 -0.10054 2 1PX 0.38087 0.19804 0.03685 0.12607 -0.04049 3 1PY 0.43697 -0.15060 0.01263 -0.00256 -0.07390 4 1PZ 0.01869 0.27539 0.02781 0.10833 0.00266 5 2 C 1S -0.00235 -0.08202 -0.02691 0.00999 0.05186 6 1PX 0.15450 0.15314 0.05321 0.15321 -0.17482 7 1PY 0.09660 -0.12278 0.03998 0.08149 -0.24443 8 1PZ -0.01122 0.26851 -0.00595 0.04359 0.11378 9 3 C 1S -0.00411 0.00721 -0.02703 -0.04669 -0.03068 10 1PX 0.00046 0.01006 -0.10172 0.34031 0.23812 11 1PY 0.00541 0.01464 0.12648 0.23634 0.22770 12 1PZ 0.00097 0.00516 -0.38511 0.08513 -0.03269 13 4 C 1S 0.00702 0.01899 -0.03293 0.00942 0.06013 14 1PX 0.00738 -0.00145 -0.07979 0.29794 0.20202 15 1PY -0.00605 -0.00199 0.17856 0.32538 0.22785 16 1PZ 0.00041 0.00021 -0.38831 0.07501 -0.03762 17 5 C 1S 0.00311 -0.09080 -0.06591 -0.18494 0.08313 18 1PX 0.07515 0.14724 -0.04297 -0.14773 0.11826 19 1PY 0.17637 -0.15160 -0.07694 -0.26080 0.40429 20 1PZ 0.01105 0.31420 -0.00989 -0.04410 -0.16233 21 6 C 1S 0.23150 0.00912 0.07617 0.27676 -0.26556 22 1PX 0.37765 0.18584 0.00144 -0.02636 -0.04679 23 1PY 0.44405 -0.20254 -0.04380 -0.08158 0.21767 24 1PZ -0.00350 0.30858 0.02488 0.04117 -0.16463 25 7 H 1S -0.07461 0.35517 0.00343 0.11110 0.11697 26 8 H 1S -0.23810 0.07229 -0.04365 -0.16262 0.25981 27 9 H 1S 0.00245 -0.01282 -0.37062 -0.09894 -0.18595 28 10 H 1S -0.00343 -0.01665 -0.34234 0.27385 0.06259 29 11 H 1S 0.24453 0.08290 -0.03811 -0.15252 0.28731 30 12 H 1S 0.07149 0.37403 -0.03505 -0.19937 0.04387 31 13 H 1S -0.09066 -0.28530 0.06637 0.25620 -0.00216 32 14 H 1S -0.00351 -0.00412 0.43489 0.16206 0.15876 33 15 H 1S -0.00423 -0.00660 0.38984 -0.26145 -0.09924 34 16 H 1S 0.09330 -0.24817 0.03694 -0.00624 -0.26723 26 27 28 29 30 V V V V V Eigenvalues -- 0.21965 0.22067 0.22820 0.23441 0.23801 1 1 C 1S 0.21046 0.45097 -0.04824 -0.13425 -0.29194 2 1PX 0.30257 0.02042 -0.08670 0.08517 -0.16627 3 1PY -0.07605 0.03403 0.03611 0.20344 -0.22536 4 1PZ 0.28218 -0.04649 -0.10562 -0.08969 0.05291 5 2 C 1S -0.14977 -0.19451 0.39904 -0.20742 0.20237 6 1PX 0.30454 0.24481 0.07829 -0.29009 -0.01941 7 1PY -0.06420 0.17258 -0.01101 -0.24315 0.22793 8 1PZ 0.33374 0.02519 0.11193 -0.02326 -0.22152 9 3 C 1S 0.04793 -0.07058 0.11315 0.01887 0.14292 10 1PX -0.14520 0.13517 0.07720 0.00752 -0.05288 11 1PY -0.11798 0.14010 0.07179 -0.00357 -0.08895 12 1PZ 0.01030 -0.01230 -0.02175 0.01752 0.03145 13 4 C 1S -0.04816 0.05900 0.06100 -0.06995 -0.21094 14 1PX -0.11964 0.15106 -0.01753 0.02024 -0.05798 15 1PY -0.13850 0.13850 -0.00541 0.03911 -0.01090 16 1PZ -0.00013 0.02517 -0.01777 -0.01432 -0.03157 17 5 C 1S 0.10970 0.15042 0.44380 0.19069 0.01709 18 1PX -0.21001 0.00727 -0.03209 -0.24080 -0.13976 19 1PY 0.07309 0.08031 -0.10870 -0.25074 0.05200 20 1PZ -0.32192 -0.04041 0.13150 -0.07406 -0.21104 21 6 C 1S -0.12577 -0.36793 -0.01652 0.01819 -0.29053 22 1PX -0.07254 0.03970 -0.02135 0.25195 0.17268 23 1PY 0.20406 -0.04203 0.11105 0.16193 0.08900 24 1PZ -0.17925 0.11639 -0.11922 0.13188 0.12864 25 7 H 1S 0.10880 -0.39203 -0.05617 -0.08068 0.33454 26 8 H 1S -0.01905 -0.12701 -0.30328 0.46006 -0.27358 27 9 H 1S 0.07064 -0.05805 -0.14644 -0.00738 -0.02556 28 10 H 1S -0.05038 0.07486 -0.06015 0.05505 0.09044 29 11 H 1S -0.18212 -0.05639 -0.37997 -0.42815 -0.07685 30 12 H 1S -0.07301 0.38172 -0.07266 0.21018 0.35264 31 13 H 1S 0.30963 -0.10147 -0.35656 0.02876 0.18749 32 14 H 1S -0.07201 0.04798 -0.00586 0.08398 0.14593 33 15 H 1S 0.05644 -0.04615 -0.08705 -0.03655 -0.08542 34 16 H 1S -0.22895 0.22392 -0.33458 0.05103 0.12137 31 32 33 34 V V V V Eigenvalues -- 0.23846 0.24673 0.24740 0.24854 1 1 C 1S -0.16258 -0.00869 -0.01053 -0.04073 2 1PX -0.01448 0.01631 0.02120 0.12255 3 1PY -0.10548 -0.01086 -0.04981 -0.17424 4 1PZ 0.08785 0.02123 0.08152 0.24906 5 2 C 1S 0.00495 -0.03351 -0.03935 -0.34859 6 1PX -0.02609 -0.00588 0.03164 0.01201 7 1PY 0.06795 0.00784 0.01567 0.15160 8 1PZ -0.10960 -0.01176 -0.01194 -0.16069 9 3 C 1S -0.46592 0.13252 -0.34109 0.21315 10 1PX 0.08128 -0.15873 -0.17304 0.09317 11 1PY 0.17385 0.10037 -0.18837 0.06938 12 1PZ -0.11605 -0.43249 0.06181 0.04130 13 4 C 1S 0.47582 -0.18644 -0.33143 0.03603 14 1PX 0.18559 0.10007 0.16707 -0.06476 15 1PY 0.04737 -0.14046 0.22773 -0.05012 16 1PZ 0.10167 0.43511 -0.00206 -0.06984 17 5 C 1S 0.10449 0.01746 0.19335 0.25243 18 1PX -0.08672 0.01701 0.07955 0.06917 19 1PY -0.03949 0.00265 0.03875 0.05080 20 1PZ -0.06487 0.02293 0.09085 0.10469 21 6 C 1S -0.05312 0.01369 -0.00562 0.01309 22 1PX 0.04354 -0.01530 -0.08961 -0.13254 23 1PY 0.07997 0.00996 0.06013 0.08811 24 1PZ -0.01742 -0.01666 -0.12097 -0.21348 25 7 H 1S 0.21558 0.02695 0.07691 0.26555 26 8 H 1S -0.05105 0.02443 -0.01342 0.11489 27 9 H 1S 0.14058 -0.40948 0.38168 -0.16467 28 10 H 1S -0.16603 0.46220 0.31887 -0.10280 29 11 H 1S -0.13248 -0.00269 -0.05589 -0.07778 30 12 H 1S 0.04619 -0.03090 -0.11531 -0.19576 31 13 H 1S 0.02620 -0.03346 -0.24561 -0.28955 32 14 H 1S -0.34464 -0.21247 0.35621 0.00260 33 15 H 1S 0.33897 0.26716 0.27183 -0.23644 34 16 H 1S 0.10146 0.02972 0.03758 0.43395 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10103 2 1PX -0.02058 0.98358 3 1PY 0.04579 -0.02084 1.02398 4 1PZ -0.04412 -0.00998 -0.02722 1.04160 5 2 C 1S 0.32012 0.41156 -0.01785 0.29743 1.12093 6 1PX -0.41471 -0.11996 -0.22326 -0.62480 0.04156 7 1PY -0.00786 -0.26183 0.38010 0.30553 0.00662 8 1PZ -0.29450 -0.60128 0.24811 0.14563 0.04540 9 3 C 1S -0.00308 -0.01661 0.01728 0.02589 -0.01212 10 1PX 0.00247 -0.01188 0.01038 0.01423 -0.04687 11 1PY -0.00384 -0.01296 0.01622 0.01792 0.04418 12 1PZ 0.00466 0.00375 0.00687 0.00445 0.01345 13 4 C 1S -0.00553 -0.01706 0.01637 0.01854 -0.00774 14 1PX 0.00762 0.08286 -0.07580 -0.08842 0.02707 15 1PY -0.00710 -0.07385 0.06200 0.07598 -0.02527 16 1PZ -0.00412 -0.04776 0.04372 0.04844 -0.01729 17 5 C 1S -0.00336 0.00895 0.00675 -0.01411 -0.02402 18 1PX -0.01155 0.00920 -0.00899 0.00460 -0.02625 19 1PY -0.01265 0.02717 0.01963 -0.00811 -0.00045 20 1PZ -0.00731 0.00780 -0.00839 -0.00493 0.00328 21 6 C 1S 0.26764 -0.31487 -0.36007 0.01908 -0.00269 22 1PX 0.31039 -0.13819 -0.44539 -0.10098 -0.00328 23 1PY 0.36171 -0.46694 -0.27392 0.10364 -0.01070 24 1PZ 0.03654 -0.13385 0.05733 0.20284 -0.01459 25 7 H 1S 0.56536 -0.09673 0.56267 -0.56611 -0.01055 26 8 H 1S -0.01447 -0.00850 0.00689 -0.00588 0.55348 27 9 H 1S 0.00190 -0.01453 0.01625 0.01584 0.01042 28 10 H 1S 0.00154 0.00199 -0.00073 0.00011 0.00328 29 11 H 1S 0.05129 -0.05255 -0.05459 0.00986 0.00912 30 12 H 1S -0.02178 0.01860 0.01557 -0.00737 0.03884 31 13 H 1S -0.01893 0.03119 0.00715 -0.01551 0.00386 32 14 H 1S 0.00277 -0.00038 -0.00298 -0.00007 0.00307 33 15 H 1S 0.00553 -0.01528 0.01860 0.02302 -0.00385 34 16 H 1S 0.00342 -0.01723 0.00332 -0.01230 0.55215 6 7 8 9 10 6 1PX 1.02628 7 1PY 0.04691 1.07091 8 1PZ -0.00399 -0.05813 1.06353 9 3 C 1S 0.01911 -0.03775 -0.03768 1.11533 10 1PX -0.07644 0.11829 0.07869 0.05710 1.02984 11 1PY 0.11206 -0.15086 -0.11731 0.03113 -0.00261 12 1PZ 0.06191 -0.07137 -0.07314 -0.00803 0.02109 13 4 C 1S 0.00717 -0.00109 -0.01539 0.31895 -0.40730 14 1PX 0.00254 -0.00362 0.02330 0.35059 0.07879 15 1PY -0.01444 0.02193 -0.00923 0.36974 -0.67772 16 1PZ -0.00183 0.00485 -0.01696 0.02329 -0.21031 17 5 C 1S -0.00664 0.03112 0.00984 -0.00057 0.02632 18 1PX -0.10793 0.14323 0.11965 0.00190 0.03925 19 1PY 0.06144 -0.07433 -0.06478 -0.00695 -0.00538 20 1PZ 0.07361 -0.09177 -0.11804 -0.00810 -0.00152 21 6 C 1S 0.01131 0.01335 -0.00679 -0.00296 0.01285 22 1PX 0.01980 -0.01001 0.00621 -0.00605 0.07776 23 1PY 0.02313 0.01578 -0.00270 0.00231 -0.06122 24 1PZ 0.00667 -0.00287 -0.00411 0.00379 -0.06477 25 7 H 1S 0.01346 -0.00563 0.01986 -0.00005 -0.01073 26 8 H 1S 0.56169 0.58616 -0.06813 -0.00207 -0.00727 27 9 H 1S 0.01850 -0.01978 -0.02088 0.55463 0.14554 28 10 H 1S 0.00838 -0.01437 -0.00945 -0.00459 0.01549 29 11 H 1S 0.00390 -0.01064 -0.00140 0.00811 -0.01337 30 12 H 1S -0.05231 0.00814 -0.02059 0.00271 -0.00362 31 13 H 1S -0.00999 -0.01032 0.00351 0.00019 0.02843 32 14 H 1S 0.01303 -0.02086 -0.01937 -0.00609 0.01920 33 15 H 1S 0.02067 -0.01441 -0.02122 0.55484 0.50097 34 16 H 1S 0.06615 -0.50795 0.62619 0.01098 -0.02691 11 12 13 14 15 11 1PY 1.04002 12 1PZ -0.02983 1.12122 13 4 C 1S -0.30832 0.01346 1.11761 14 1PX -0.73829 -0.22876 -0.04441 1.00578 15 1PY 0.09987 0.18268 -0.04548 0.00276 1.04158 16 1PZ 0.19812 0.23502 -0.00612 0.03950 -0.02499 17 5 C 1S -0.02816 -0.01779 -0.01018 -0.05727 0.04875 18 1PX -0.01421 -0.01910 0.05181 -0.18460 0.12549 19 1PY -0.00555 0.00161 -0.01243 0.07544 -0.03935 20 1PZ -0.01612 -0.00525 -0.04150 0.10843 -0.05659 21 6 C 1S -0.01312 -0.00708 -0.00388 -0.00263 0.00471 22 1PX -0.10131 -0.05220 -0.02166 -0.00336 0.03842 23 1PY 0.07880 0.04031 0.01702 0.00137 -0.02219 24 1PZ 0.08521 0.04253 0.03093 -0.00831 -0.02830 25 7 H 1S 0.00648 0.00170 0.00224 -0.00012 0.00135 26 8 H 1S 0.00621 0.00616 0.00685 0.01074 0.00141 27 9 H 1S 0.47371 -0.64312 -0.00442 -0.00526 -0.01311 28 10 H 1S 0.00239 0.00705 0.55359 -0.43130 -0.12371 29 11 H 1S -0.00164 0.00344 -0.00569 0.00267 -0.00116 30 12 H 1S 0.00153 0.00135 -0.00097 -0.00675 0.00998 31 13 H 1S -0.03759 -0.01876 0.00445 -0.02530 0.02511 32 14 H 1S 0.00446 -0.01615 0.55220 -0.07274 -0.54496 33 15 H 1S 0.06086 0.63725 -0.00559 -0.01021 -0.01365 34 16 H 1S 0.02357 0.03012 -0.00252 0.03126 -0.02502 16 17 18 19 20 16 1PZ 1.11459 17 5 C 1S 0.02101 1.12316 18 1PX 0.10258 0.00516 1.05499 19 1PY -0.04579 -0.04940 0.04449 1.04681 20 1PZ -0.07902 0.03636 0.05260 0.01801 1.07347 21 6 C 1S 0.01066 0.31489 -0.05171 0.41982 -0.28332 22 1PX -0.00323 0.08231 0.46921 -0.15892 -0.31477 23 1PY -0.00691 -0.41938 -0.19371 -0.20041 0.53936 24 1PZ 0.00587 0.27527 -0.39214 0.56547 0.12699 25 7 H 1S 0.00022 0.03919 -0.01127 0.04928 -0.02402 26 8 H 1S -0.00238 0.00989 0.01063 -0.00175 0.00078 27 9 H 1S 0.00788 0.00235 0.01840 -0.00825 -0.01440 28 10 H 1S -0.67824 0.01032 0.01555 -0.01087 -0.01706 29 11 H 1S -0.00098 0.55450 -0.50056 -0.63490 -0.09217 30 12 H 1S 0.00305 -0.01128 0.00906 -0.01544 0.02005 31 13 H 1S 0.02160 0.55142 0.46114 0.01589 0.66479 32 14 H 1S 0.59816 0.00391 0.03257 -0.02797 -0.02277 33 15 H 1S -0.01549 0.00257 0.01490 -0.00605 -0.00897 34 16 H 1S -0.01115 0.00315 0.00710 0.01302 0.00437 21 22 23 24 25 21 6 C 1S 1.10384 22 1PX -0.05081 1.01323 23 1PY 0.01872 -0.00366 0.96998 24 1PZ -0.04072 0.03151 0.00727 1.03816 25 7 H 1S -0.02165 -0.01237 -0.01931 -0.00848 0.86249 26 8 H 1S 0.05229 0.04962 0.05809 0.01021 -0.02178 27 9 H 1S 0.00161 -0.00489 0.00249 0.00544 0.00715 28 10 H 1S 0.00385 -0.01281 0.00721 0.00733 0.00274 29 11 H 1S -0.01340 -0.01255 0.01067 -0.00113 -0.01300 30 12 H 1S 0.56638 -0.54336 0.01948 -0.59162 -0.01287 31 13 H 1S 0.00330 -0.01278 0.02091 -0.00396 0.00760 32 14 H 1S 0.00338 -0.03164 0.02343 0.02860 0.00037 33 15 H 1S 0.00091 0.00154 0.00213 0.00029 -0.00037 34 16 H 1S -0.01917 -0.00363 -0.03084 -0.01417 0.08651 26 27 28 29 30 26 8 H 1S 0.86030 27 9 H 1S 0.00965 0.85195 28 10 H 1S -0.00061 -0.02630 0.85205 29 11 H 1S 0.00527 -0.00198 0.00932 0.85830 30 12 H 1S -0.01321 0.00133 0.01049 -0.02103 0.86425 31 13 H 1S -0.00135 0.00034 -0.00455 -0.00495 0.08555 32 14 H 1S -0.00029 0.08593 -0.01007 0.01023 0.00182 33 15 H 1S 0.00747 -0.00834 0.08686 -0.00143 0.00054 34 16 H 1S -0.00534 -0.00382 0.00339 -0.00226 0.00700 31 32 33 34 31 13 H 1S 0.84388 32 14 H 1S 0.02345 0.85984 33 15 H 1S 0.00339 -0.02687 0.86115 34 16 H 1S 0.04385 0.00718 0.02344 0.84436 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10103 2 1PX 0.00000 0.98358 3 1PY 0.00000 0.00000 1.02398 4 1PZ 0.00000 0.00000 0.00000 1.04160 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12093 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 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0.00000 0.00000 0.00000 1.02984 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04002 12 1PZ 0.00000 1.12122 13 4 C 1S 0.00000 0.00000 1.11761 14 1PX 0.00000 0.00000 0.00000 1.00578 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04158 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11459 17 5 C 1S 0.00000 1.12316 18 1PX 0.00000 0.00000 1.05499 19 1PY 0.00000 0.00000 0.00000 1.04681 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07347 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10384 22 1PX 0.00000 1.01323 23 1PY 0.00000 0.00000 0.96998 24 1PZ 0.00000 0.00000 0.00000 1.03816 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86030 27 9 H 1S 0.00000 0.85195 28 10 H 1S 0.00000 0.00000 0.85205 29 11 H 1S 0.00000 0.00000 0.00000 0.85830 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86425 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.84388 32 14 H 1S 0.00000 0.85984 33 15 H 1S 0.00000 0.00000 0.86115 34 16 H 1S 0.00000 0.00000 0.00000 0.84436 Gross orbital populations: 1 1 1 C 1S 1.10103 2 1PX 0.98358 3 1PY 1.02398 4 1PZ 1.04160 5 2 C 1S 1.12093 6 1PX 1.02628 7 1PY 1.07091 8 1PZ 1.06353 9 3 C 1S 1.11533 10 1PX 1.02984 11 1PY 1.04002 12 1PZ 1.12122 13 4 C 1S 1.11761 14 1PX 1.00578 15 1PY 1.04158 16 1PZ 1.11459 17 5 C 1S 1.12316 18 1PX 1.05499 19 1PY 1.04681 20 1PZ 1.07347 21 6 C 1S 1.10384 22 1PX 1.01323 23 1PY 0.96998 24 1PZ 1.03816 25 7 H 1S 0.86249 26 8 H 1S 0.86030 27 9 H 1S 0.85195 28 10 H 1S 0.85205 29 11 H 1S 0.85830 30 12 H 1S 0.86425 31 13 H 1S 0.84388 32 14 H 1S 0.85984 33 15 H 1S 0.86115 34 16 H 1S 0.84436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150199 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.306408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.279559 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.298417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860296 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851954 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852049 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858304 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843878 0.000000 0.000000 0.000000 14 H 0.000000 0.859843 0.000000 0.000000 15 H 0.000000 0.000000 0.861146 0.000000 16 H 0.000000 0.000000 0.000000 0.844360 Mulliken charges: 1 1 C -0.150199 2 C -0.281646 3 C -0.306408 4 C -0.279559 5 C -0.298417 6 C -0.125203 7 H 0.137509 8 H 0.139704 9 H 0.148046 10 H 0.147951 11 H 0.141696 12 H 0.135753 13 H 0.156122 14 H 0.140157 15 H 0.138854 16 H 0.155640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012691 2 C 0.013697 3 C -0.019507 4 C 0.008549 5 C -0.000599 6 C 0.010550 APT charges: 1 1 C -0.150199 2 C -0.281646 3 C -0.306408 4 C -0.279559 5 C -0.298417 6 C -0.125203 7 H 0.137509 8 H 0.139704 9 H 0.148046 10 H 0.147951 11 H 0.141696 12 H 0.135753 13 H 0.156122 14 H 0.140157 15 H 0.138854 16 H 0.155640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012691 2 C 0.013697 3 C -0.019507 4 C 0.008549 5 C -0.000599 6 C 0.010550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0651 Y= -0.1739 Z= 0.1504 Tot= 0.2390 N-N= 1.442085390725D+02 E-N=-2.462874119977D+02 KE=-2.104727910028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066937 -1.082040 2 O -0.958453 -0.972479 3 O -0.941701 -0.950609 4 O -0.805229 -0.815085 5 O -0.754482 -0.779022 6 O -0.662293 -0.682120 7 O -0.622179 -0.612857 8 O -0.591487 -0.587358 9 O -0.539429 -0.503395 10 O -0.518927 -0.498722 11 O -0.510422 -0.500140 12 O -0.462942 -0.480410 13 O -0.451513 -0.444461 14 O -0.438759 -0.447254 15 O -0.426711 -0.457554 16 O -0.338861 -0.356836 17 O -0.336255 -0.353298 18 V 0.016490 -0.262498 19 V 0.042690 -0.249557 20 V 0.090015 -0.219931 21 V 0.171934 -0.181399 22 V 0.194402 -0.207040 23 V 0.208915 -0.238009 24 V 0.215768 -0.192599 25 V 0.216780 -0.181244 26 V 0.219646 -0.161252 27 V 0.220674 -0.230292 28 V 0.228195 -0.243930 29 V 0.234407 -0.198023 30 V 0.238011 -0.204026 31 V 0.238462 -0.223370 32 V 0.246734 -0.202651 33 V 0.247403 -0.223001 34 V 0.248536 -0.211674 Total kinetic energy from orbitals=-2.104727910028D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.130 10.852 44.421 10.330 -8.769 25.982 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 -0.007194360 -0.012166669 -0.003839147 2 6 -0.016875242 0.003678758 0.008847048 3 6 0.011075192 0.004056539 -0.005637540 4 6 0.034915548 0.013128882 -0.013481919 5 6 -0.019553051 -0.018466857 0.012944018 6 6 -0.008158257 0.003111956 -0.001382278 7 1 0.000092026 -0.000120201 0.000304261 8 1 -0.002669647 0.000345122 0.000786746 9 1 0.003389281 0.001881878 -0.002922835 10 1 0.003085284 0.002325159 -0.002229287 11 1 0.001447858 0.001620911 -0.000943900 12 1 -0.000075757 -0.000087823 -0.000082036 13 1 -0.000857619 -0.001817596 0.001875214 14 1 0.003123344 0.002359541 -0.000544703 15 1 0.003738231 0.002084399 -0.000232971 16 1 -0.005482834 -0.001934000 0.006539328 ------------------------------------------------------------------- Cartesian Forces: Max 0.034915548 RMS 0.008514041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068588312 RMS 0.017115545 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00692 -0.00079 0.00750 0.00786 0.01155 Eigenvalues --- 0.01677 0.02126 0.02230 0.02493 0.02582 Eigenvalues --- 0.03014 0.03199 0.03509 0.06393 0.06620 Eigenvalues --- 0.08455 0.08570 0.08841 0.09071 0.09424 Eigenvalues --- 0.10027 0.10788 0.11344 0.11370 0.11800 Eigenvalues --- 0.13165 0.16086 0.24153 0.25696 0.26286 Eigenvalues --- 0.26832 0.27059 0.27637 0.27801 0.27942 Eigenvalues --- 0.28041 0.28822 0.36821 0.50254 0.69587 Eigenvalues --- 0.70214 0.81807 Eigenvectors required to have negative eigenvalues: D21 D25 D13 A22 D2 1 -0.34338 0.33611 -0.33064 0.28569 0.27785 D16 D23 D22 D12 D9 1 -0.24561 0.24218 -0.23878 0.23762 -0.19696 RFO step: Lambda0=2.235631202D-02 Lambda=-3.71349599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.15083673 RMS(Int)= 0.03337316 Iteration 2 RMS(Cart)= 0.08344123 RMS(Int)= 0.00764845 Iteration 3 RMS(Cart)= 0.00428137 RMS(Int)= 0.00706456 Iteration 4 RMS(Cart)= 0.00008559 RMS(Int)= 0.00706449 Iteration 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.00706449 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00706449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53879 0.01447 0.00000 0.01427 0.01650 2.55528 R2 2.75014 0.00352 0.00000 -0.02749 -0.02735 2.72280 R3 2.06314 -0.00030 0.00000 -0.00061 -0.00061 2.06252 R4 2.04154 0.00129 0.00000 -0.00281 -0.00281 2.03872 R5 2.04431 0.00815 0.00000 -0.00530 -0.00418 2.04013 R6 2.53842 -0.00003 0.00000 0.01443 0.01416 2.55258 R7 2.04265 0.00154 0.00000 0.00034 0.00034 2.04298 R8 2.04092 -0.00039 0.00000 0.02216 0.02136 2.06227 R9 2.04914 0.00052 0.00000 -0.00607 -0.00607 2.04307 R10 2.04860 -0.00265 0.00000 -0.00610 -0.00562 2.04299 R11 2.54877 0.01019 0.00000 0.01013 0.00825 2.55702 R12 2.04627 -0.00060 0.00000 0.00824 0.00824 2.05451 R13 2.05115 0.00097 0.00000 0.00201 0.00124 2.05239 R14 2.06099 0.00013 0.00000 0.00523 0.00523 2.06622 R15 3.81339 0.03645 0.00000 0.04711 0.04319 3.85658 R16 3.92474 0.03207 0.00000 0.00757 0.01125 3.93599 A1 2.14425 0.01059 0.00000 -0.01410 -0.02182 2.12243 A2 2.11139 -0.00503 0.00000 -0.00419 -0.00097 2.11042 A3 2.02209 -0.00541 0.00000 0.01334 0.01595 2.03804 A4 2.14026 -0.00162 0.00000 0.00504 0.00631 2.14657 A5 2.16393 0.00111 0.00000 -0.05147 -0.05645 2.10748 A6 1.97350 -0.00007 0.00000 0.03743 0.03695 2.01045 A7 2.14515 -0.00047 0.00000 -0.01466 -0.01568 2.12947 A8 2.14980 0.00092 0.00000 0.01368 0.01212 2.16192 A9 1.98552 -0.00041 0.00000 -0.00698 -0.00909 1.97643 A10 2.13255 -0.00183 0.00000 0.01875 0.02041 2.15296 A11 2.13671 0.00692 0.00000 -0.06008 -0.05923 2.07747 A12 1.98758 -0.00320 0.00000 0.02812 0.02597 2.01355 A13 2.13094 -0.00046 0.00000 -0.04365 -0.03953 2.09141 A14 2.14746 -0.00085 0.00000 0.07152 0.06703 2.21449 A15 1.97849 0.00110 0.00000 -0.04688 -0.04838 1.93011 A16 2.13741 0.01200 0.00000 0.03288 0.02158 2.15900 A17 2.02479 -0.00559 0.00000 -0.00539 -0.00150 2.02328 A18 2.11253 -0.00617 0.00000 -0.03330 -0.02792 2.08462 A19 1.53352 0.06859 0.00000 0.13402 0.13074 1.66426 A20 1.53803 0.04827 0.00000 0.06447 0.04410 1.58213 A21 1.42064 0.05503 0.00000 0.07201 0.06384 1.48448 A22 1.64352 0.06110 0.00000 -0.17874 -0.16020 1.48332 D1 3.00942 0.00292 0.00000 -0.03059 -0.03645 2.97297 D2 -0.25251 -0.00341 0.00000 -0.12624 -0.13265 -0.38515 D3 -0.01538 0.00175 0.00000 0.02127 0.02006 0.00468 D4 3.00588 -0.00459 0.00000 -0.07438 -0.07615 2.92974 D5 0.00345 -0.00153 0.00000 0.05443 0.05430 0.05775 D6 -3.00000 -0.00281 0.00000 0.10453 0.11074 -2.88926 D7 3.03378 -0.00045 0.00000 0.00405 -0.00089 3.03289 D8 0.03033 -0.00173 0.00000 0.05414 0.05554 0.08587 D9 1.98968 0.00655 0.00000 0.12938 0.12319 2.11287 D10 -1.26203 0.00064 0.00000 0.04052 0.03282 -1.22921 D11 0.08375 -0.00400 0.00000 0.04994 0.04832 0.13208 D12 2.96568 0.00469 0.00000 -0.01001 -0.00323 2.96245 D13 -2.97370 -0.00461 0.00000 0.17335 0.16446 -2.80924 D14 -0.09177 0.00408 0.00000 0.11341 0.11290 0.02113 D15 -1.38309 0.00987 0.00000 0.10425 0.11575 -1.26734 D16 1.83568 0.00932 0.00000 0.21789 0.22322 2.05889 D17 1.63725 -0.02495 0.00000 0.12511 0.10549 1.74274 D18 -1.74428 -0.01689 0.00000 0.06974 0.05843 -1.68585 D19 -3.04602 -0.00368 0.00000 0.08433 0.09524 -2.95078 D20 -0.04937 -0.00219 0.00000 0.03427 0.03916 -0.01022 D21 0.35628 -0.00286 0.00000 0.18379 0.19155 0.54783 D22 -2.93026 -0.00137 0.00000 0.13374 0.13546 -2.79479 D23 -1.93016 -0.01153 0.00000 -0.04338 -0.02255 -1.95271 D24 1.45160 -0.01059 0.00000 0.04967 0.06708 1.51869 D25 0.99400 -0.00667 0.00000 -0.45871 -0.45814 0.53586 D26 -0.91608 -0.01242 0.00000 -0.28603 -0.28530 -1.20139 Item Value Threshold Converged? Maximum Force 0.068588 0.000450 NO RMS Force 0.017116 0.000300 NO Maximum Displacement 0.853846 0.001800 NO RMS Displacement 0.219262 0.001200 NO Predicted change in Energy=-6.545166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449630 -0.008042 -0.251912 2 6 0 -1.010680 1.013049 0.518241 3 6 0 1.051941 1.284876 -0.350635 4 6 0 1.701480 0.123614 -0.117963 5 6 0 0.341427 -1.552540 0.438848 6 6 0 -0.750770 -1.266843 -0.307078 7 1 0 -2.252341 0.140765 -0.976310 8 1 0 -1.422668 2.008675 0.464372 9 1 0 0.721270 1.568223 -1.340155 10 1 0 2.037546 -0.537490 -0.904651 11 1 0 0.924598 -2.444656 0.224267 12 1 0 -1.030956 -1.933627 -1.127083 13 1 0 0.568088 -1.178035 1.432800 14 1 0 2.157012 -0.038081 0.849056 15 1 0 0.970555 2.092849 0.378412 16 1 0 -0.361875 0.829230 1.361318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352198 0.000000 3 C 2.817665 2.254604 0.000000 4 C 3.156703 2.924323 1.350765 0.000000 5 C 2.463840 2.901162 3.029693 2.229187 0.000000 6 C 1.440843 2.438568 3.124569 2.825362 1.353117 7 H 1.091440 2.129856 3.552286 4.045956 3.405523 8 H 2.140312 1.078845 2.704036 3.694979 3.974284 9 H 2.895115 2.600289 1.081101 2.131071 3.612242 10 H 3.587029 3.704116 2.144614 1.081146 2.390007 11 H 3.435228 3.973342 3.775730 2.704936 1.087200 12 H 2.156175 3.374967 3.911533 3.566058 2.116791 13 H 2.877208 2.851276 3.079072 2.320287 1.086080 14 H 3.771061 3.353891 2.100156 1.081101 2.399626 15 H 3.266244 2.260711 1.091309 2.158362 3.699772 16 H 2.118194 1.079591 2.266555 2.635071 2.649228 6 7 8 9 10 6 C 0.000000 7 H 2.164242 0.000000 8 H 3.431559 2.500602 0.000000 9 H 3.357343 3.318491 2.836686 0.000000 10 H 2.943426 4.343765 4.508910 2.521166 0.000000 11 H 2.115758 4.268340 5.039788 4.311839 2.479998 12 H 1.093395 2.411973 4.269416 3.921562 3.378517 13 H 2.185052 3.936733 3.880217 3.905724 2.834304 14 H 3.361800 4.775598 4.141413 3.071516 1.827340 15 H 3.836716 4.004118 2.396245 1.814069 3.115029 16 H 2.707085 3.084210 1.822330 3.002877 3.572081 11 12 13 14 15 11 H 0.000000 12 H 2.431355 0.000000 13 H 1.786612 3.111409 0.000000 14 H 2.775034 4.202542 2.040816 0.000000 15 H 4.540356 4.741843 3.460115 2.483958 0.000000 16 H 3.696786 3.777987 2.213380 2.712827 2.082837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241891 0.819236 -0.234252 2 6 0 -0.324610 1.442168 0.539694 3 6 0 1.564088 0.590024 -0.349075 4 6 0 1.499936 -0.741838 -0.133219 5 6 0 -0.539424 -1.448720 0.424099 6 6 0 -1.317311 -0.617763 -0.307562 7 1 0 -1.846864 1.380363 -0.948664 8 1 0 -0.146082 2.505348 0.498665 9 1 0 1.429403 1.018305 -1.332546 10 1 0 1.430526 -1.470360 -0.929031 11 1 0 -0.519191 -2.511472 0.195727 12 1 0 -1.912320 -1.023887 -1.130082 13 1 0 -0.143992 -1.264224 1.418666 14 1 0 1.804887 -1.132911 0.827430 15 1 0 1.927028 1.308742 0.387589 16 1 0 0.131875 0.931446 1.374140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3232444 3.6612710 2.3288436 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0241655133 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949860 0.009952 0.002939 -0.312504 Ang= 36.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.109532480182 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0052 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 -0.001427811 0.003655782 -0.001810561 2 6 -0.019867428 -0.006503874 0.006574522 3 6 0.015786706 0.004015958 -0.007368962 4 6 0.017850369 0.021879501 -0.004447646 5 6 -0.013889093 -0.023089902 0.009147647 6 6 0.004046249 -0.000455102 -0.001606986 7 1 0.000226438 -0.000283603 0.000043456 8 1 -0.000667292 0.000064868 0.000371725 9 1 -0.002112071 -0.000373734 0.000045006 10 1 -0.003373826 -0.001133907 0.000248276 11 1 0.000819348 0.001062719 -0.000151742 12 1 -0.000289863 0.000458314 -0.000353344 13 1 -0.002838929 0.004598473 -0.004145584 14 1 0.002952904 -0.003525391 0.000848485 15 1 0.003778700 -0.002945124 -0.003148710 16 1 -0.000994399 0.002575022 0.005754417 ------------------------------------------------------------------- Cartesian Forces: Max 0.023089902 RMS 0.007397561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036230504 RMS 0.009176310 Search for a saddle point. Step number 2 out of a maximum of 74 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 --- -0.00327 0.00628 0.00751 0.00776 0.01151 Eigenvalues --- 0.01660 0.02111 0.02226 0.02500 0.02580 Eigenvalues --- 0.03005 0.03196 0.03501 0.06516 0.06569 Eigenvalues --- 0.08303 0.08551 0.08825 0.09055 0.09349 Eigenvalues --- 0.09959 0.10775 0.11288 0.11343 0.11767 Eigenvalues --- 0.13117 0.16060 0.24136 0.25653 0.26267 Eigenvalues --- 0.26806 0.27023 0.27625 0.27783 0.27940 Eigenvalues --- 0.28040 0.28791 0.36736 0.49750 0.69511 Eigenvalues --- 0.70107 0.81698 Eigenvectors required to have negative eigenvalues: D18 D12 D23 R15 D21 1 -0.37448 -0.33313 -0.33145 0.27119 0.24304 A20 D2 A19 D15 D13 1 -0.23652 -0.23124 -0.22918 -0.21379 0.19158 RFO step: Lambda0=1.993338594D-02 Lambda=-2.38032250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.07650607 RMS(Int)= 0.00601376 Iteration 2 RMS(Cart)= 0.01129373 RMS(Int)= 0.00144899 Iteration 3 RMS(Cart)= 0.00005724 RMS(Int)= 0.00144852 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00144852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55528 0.00398 0.00000 0.00183 0.00257 2.55786 R2 2.72280 0.00785 0.00000 -0.00356 -0.00379 2.71901 R3 2.06252 -0.00023 0.00000 0.00013 0.00013 2.06265 R4 2.03872 0.00030 0.00000 0.00121 0.00121 2.03993 R5 2.04013 0.00674 0.00000 0.00085 0.00184 2.04198 R6 2.55258 -0.00465 0.00000 0.00129 0.00161 2.55419 R7 2.04298 0.00051 0.00000 0.00010 0.00010 2.04308 R8 2.06227 -0.00266 0.00000 -0.00428 -0.00489 2.05738 R9 2.04307 -0.00054 0.00000 0.00431 0.00431 2.04738 R10 2.04299 0.00190 0.00000 -0.00699 -0.00601 2.03697 R11 2.55702 0.00134 0.00000 0.00622 0.00524 2.56226 R12 2.05451 -0.00040 0.00000 -0.00408 -0.00408 2.05043 R13 2.05239 -0.00040 0.00000 -0.00677 -0.00761 2.04478 R14 2.06622 0.00006 0.00000 -0.00192 -0.00192 2.06430 R15 3.85658 0.01974 0.00000 0.25018 0.24980 4.10638 R16 3.93599 0.02074 0.00000 0.05076 0.05099 3.98698 A1 2.12243 0.00787 0.00000 0.00553 0.00371 2.12614 A2 2.11042 -0.00344 0.00000 -0.00723 -0.00617 2.10425 A3 2.03804 -0.00409 0.00000 0.00009 0.00078 2.03882 A4 2.14657 -0.00171 0.00000 -0.00966 -0.00930 2.13726 A5 2.10748 0.00321 0.00000 0.00881 0.00742 2.11490 A6 2.01045 -0.00142 0.00000 -0.00608 -0.00591 2.00454 A7 2.12947 0.00047 0.00000 -0.00269 -0.00337 2.12610 A8 2.16192 0.00114 0.00000 -0.00978 -0.00914 2.15277 A9 1.97643 -0.00073 0.00000 0.00507 0.00430 1.98073 A10 2.15296 -0.00197 0.00000 -0.01537 -0.01673 2.13624 A11 2.07747 0.00695 0.00000 0.03742 0.03979 2.11726 A12 2.01355 -0.00259 0.00000 -0.03589 -0.03756 1.97599 A13 2.09141 0.00225 0.00000 0.00728 0.00865 2.10006 A14 2.21449 -0.00331 0.00000 -0.04357 -0.04574 2.16875 A15 1.93011 0.00205 0.00000 0.02794 0.02873 1.95884 A16 2.15900 0.00514 0.00000 -0.01012 -0.01379 2.14521 A17 2.02328 -0.00262 0.00000 0.00630 0.00817 2.03145 A18 2.08462 -0.00218 0.00000 0.00284 0.00444 2.08905 A19 1.66426 0.03239 0.00000 -0.10575 -0.10905 1.55521 A20 1.58213 0.02582 0.00000 -0.07317 -0.07494 1.50719 A21 1.48448 0.02742 0.00000 0.00538 0.00488 1.48936 A22 1.48332 0.03623 0.00000 0.02022 0.02491 1.50823 D1 2.97297 0.00153 0.00000 -0.00951 -0.00981 2.96316 D2 -0.38515 0.00179 0.00000 -0.04981 -0.05121 -0.43636 D3 0.00468 -0.00045 0.00000 0.00178 0.00146 0.00613 D4 2.92974 -0.00019 0.00000 -0.03852 -0.03994 2.88980 D5 0.05775 -0.00113 0.00000 -0.02179 -0.02323 0.03453 D6 -2.88926 -0.00284 0.00000 -0.01650 -0.01707 -2.90633 D7 3.03289 0.00077 0.00000 -0.03336 -0.03477 2.99812 D8 0.08587 -0.00094 0.00000 -0.02807 -0.02861 0.05726 D9 2.11287 0.00001 0.00000 -0.00410 -0.00376 2.10911 D10 -1.22921 0.00015 0.00000 -0.04202 -0.04275 -1.27196 D11 0.13208 -0.00221 0.00000 -0.05128 -0.05145 0.08063 D12 2.96245 0.00664 0.00000 -0.11059 -0.10999 2.85245 D13 -2.80924 -0.00779 0.00000 -0.00410 -0.00490 -2.81414 D14 0.02113 0.00106 0.00000 -0.06342 -0.06345 -0.04232 D15 -1.26734 0.00614 0.00000 -0.11253 -0.11182 -1.37915 D16 2.05889 0.00089 0.00000 -0.06841 -0.06810 1.99079 D17 1.74274 -0.01192 0.00000 -0.08157 -0.08308 1.65966 D18 -1.68585 -0.00383 0.00000 -0.13396 -0.13454 -1.82039 D19 -2.95078 -0.00156 0.00000 0.01151 0.01260 -2.93818 D20 -0.01022 0.00020 0.00000 0.00634 0.00655 -0.00367 D21 0.54783 -0.00569 0.00000 0.03593 0.03525 0.58308 D22 -2.79479 -0.00393 0.00000 0.03076 0.02920 -2.76560 D23 -1.95271 0.00078 0.00000 -0.11686 -0.11361 -2.06632 D24 1.51869 -0.00319 0.00000 -0.09228 -0.09054 1.42815 D25 0.53586 0.00057 0.00000 0.18317 0.17914 0.71500 D26 -1.20139 -0.00474 0.00000 0.12194 0.12170 -1.07969 Item Value Threshold Converged? Maximum Force 0.036231 0.000450 NO RMS Force 0.009176 0.000300 NO Maximum Displacement 0.232932 0.001800 NO RMS Displacement 0.079564 0.001200 NO Predicted change in Energy=-8.012283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447842 -0.020309 -0.270868 2 6 0 -1.030126 1.013992 0.495852 3 6 0 1.055618 1.281151 -0.299114 4 6 0 1.707619 0.105564 -0.158532 5 6 0 0.342561 -1.528491 0.469772 6 6 0 -0.748975 -1.277798 -0.294515 7 1 0 -2.226218 0.124642 -1.022210 8 1 0 -1.443605 2.006943 0.404343 9 1 0 0.704206 1.626501 -1.261471 10 1 0 1.975993 -0.514296 -1.005621 11 1 0 0.948079 -2.410247 0.287648 12 1 0 -1.015969 -1.966683 -1.099156 13 1 0 0.499255 -1.121620 1.460096 14 1 0 2.280274 -0.114898 0.727680 15 1 0 1.034108 2.049480 0.471937 16 1 0 -0.439980 0.848038 1.385689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353559 0.000000 3 C 2.821685 2.248038 0.000000 4 C 3.159968 2.957822 1.351619 0.000000 5 C 2.455342 2.889493 2.998954 2.219974 0.000000 6 C 1.438838 2.440497 3.131261 2.822594 1.355889 7 H 1.091510 2.127460 3.553987 4.027577 3.399630 8 H 2.136744 1.079486 2.695875 3.723209 3.961560 9 H 2.885236 2.543867 1.081152 2.129921 3.616900 10 H 3.536457 3.691455 2.137726 1.083425 2.423526 11 H 3.429895 3.960057 3.739287 2.665573 1.085041 12 H 2.158923 3.380632 3.934458 3.549213 2.121121 13 H 2.828482 2.798145 3.029467 2.363489 1.082053 14 H 3.860686 3.505266 2.122037 1.077919 2.412363 15 H 3.316000 2.309517 1.088720 2.151725 3.644189 16 H 2.124615 1.080567 2.294115 2.747375 2.664425 6 7 8 9 10 6 C 0.000000 7 H 2.163012 0.000000 8 H 3.429349 2.488090 0.000000 9 H 3.388465 3.301546 2.744588 0.000000 10 H 2.917886 4.250540 4.476415 2.503181 0.000000 11 H 2.121638 4.268202 5.024473 4.330656 2.514713 12 H 1.092380 2.417491 4.270021 3.987019 3.327162 13 H 2.158965 3.891428 3.831086 3.873126 2.937577 14 H 3.401995 4.840244 4.298143 3.077854 1.804561 15 H 3.851962 4.070282 2.479000 1.814511 3.105362 16 H 2.727222 3.084140 1.820265 2.987076 3.662136 11 12 13 14 15 11 H 0.000000 12 H 2.444884 0.000000 13 H 1.799065 3.091894 0.000000 14 H 2.690167 4.199006 2.173005 0.000000 15 H 4.464361 4.775009 3.364283 2.510551 0.000000 16 H 3.707940 3.798535 2.183403 2.959730 2.109820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301242 0.716360 -0.255086 2 6 0 -0.444700 1.426592 0.515647 3 6 0 1.520046 0.698815 -0.299087 4 6 0 1.548457 -0.646801 -0.175061 5 6 0 -0.418159 -1.462126 0.454186 6 6 0 -1.270535 -0.721555 -0.296443 7 1 0 -1.925999 1.217074 -0.996948 8 1 0 -0.347199 2.498760 0.436670 9 1 0 1.365253 1.179984 -1.254809 10 1 0 1.491680 -1.309874 -1.030000 11 1 0 -0.295431 -2.522284 0.258440 12 1 0 -1.832721 -1.196250 -1.103850 13 1 0 -0.084165 -1.187575 1.446108 14 1 0 1.956784 -1.119892 0.703212 15 1 0 1.864024 1.378855 0.478433 16 1 0 0.004566 0.993489 1.397807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360113 3.6537553 2.3265564 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9709065615 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 0.002271 0.000623 -0.036955 Ang= 4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.108573370672 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0052 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 -0.000887096 0.002692177 -0.002689312 2 6 -0.018962283 -0.005342509 0.007182482 3 6 0.015856387 0.004752946 -0.004900413 4 6 0.017801138 0.016730180 -0.007832224 5 6 -0.015020573 -0.020355097 0.008107878 6 6 0.004150694 -0.000038998 -0.002559033 7 1 0.000150063 -0.000482323 -0.000192816 8 1 -0.000102629 0.000309099 0.000345501 9 1 -0.003310354 -0.000822606 0.000303009 10 1 -0.004086173 -0.001478078 0.000253756 11 1 0.000896433 0.000786978 0.000301915 12 1 -0.000249929 0.000671983 -0.000676259 13 1 0.001192434 0.004945020 -0.002165519 14 1 -0.000142130 -0.002355485 0.003305740 15 1 0.002287097 -0.002248418 -0.002209308 16 1 0.000426923 0.002235132 0.003424604 ------------------------------------------------------------------- Cartesian Forces: Max 0.020355097 RMS 0.006851692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029476920 RMS 0.007656819 Search for a saddle point. Step number 3 out of a maximum of 74 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 --- 0.00066 0.00565 0.00752 0.00831 0.01160 Eigenvalues --- 0.01645 0.02110 0.02233 0.02499 0.02578 Eigenvalues --- 0.03003 0.03194 0.03503 0.06538 0.06595 Eigenvalues --- 0.08356 0.08548 0.08815 0.09039 0.09362 Eigenvalues --- 0.09960 0.10769 0.11312 0.11341 0.11781 Eigenvalues --- 0.13134 0.16083 0.24149 0.25657 0.26266 Eigenvalues --- 0.26819 0.27037 0.27628 0.27781 0.27938 Eigenvalues --- 0.28038 0.28812 0.36661 0.49756 0.69547 Eigenvalues --- 0.70162 0.81602 Eigenvectors required to have negative eigenvalues: D18 D23 D12 D21 D2 1 -0.39061 -0.33945 -0.31100 0.27293 -0.26481 D15 D13 A19 A20 D22 1 -0.22215 0.22152 -0.20680 -0.19149 0.18831 RFO step: Lambda0=2.196854657D-02 Lambda=-1.93479205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.11528011 RMS(Int)= 0.00917362 Iteration 2 RMS(Cart)= 0.01639934 RMS(Int)= 0.00237627 Iteration 3 RMS(Cart)= 0.00019021 RMS(Int)= 0.00237334 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00237334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55786 0.00403 0.00000 0.01039 0.01099 2.56884 R2 2.71901 0.00643 0.00000 -0.01206 -0.01198 2.70703 R3 2.06265 -0.00004 0.00000 0.00026 0.00026 2.06291 R4 2.03993 0.00029 0.00000 0.00352 0.00352 2.04345 R5 2.04198 0.00499 0.00000 0.00356 0.00436 2.04634 R6 2.55419 -0.00322 0.00000 0.01021 0.01010 2.56429 R7 2.04308 0.00054 0.00000 0.00074 0.00074 2.04382 R8 2.05738 -0.00240 0.00000 -0.00924 -0.01004 2.04734 R9 2.04738 -0.00036 0.00000 0.00239 0.00239 2.04977 R10 2.03697 0.00187 0.00000 0.00462 0.00527 2.04224 R11 2.56226 0.00180 0.00000 0.00933 0.00882 2.57108 R12 2.05043 -0.00019 0.00000 -0.00311 -0.00311 2.04732 R13 2.04478 0.00104 0.00000 -0.00356 -0.00445 2.04033 R14 2.06430 0.00014 0.00000 -0.00289 -0.00289 2.06141 R15 4.10638 0.01573 0.00000 0.22823 0.22858 4.33496 R16 3.98698 0.01740 0.00000 0.00398 0.00369 3.99067 A1 2.12614 0.00575 0.00000 -0.00166 -0.00565 2.12050 A2 2.10425 -0.00223 0.00000 -0.00759 -0.00542 2.09883 A3 2.03882 -0.00317 0.00000 0.00566 0.00710 2.04592 A4 2.13726 -0.00085 0.00000 -0.01714 -0.01582 2.12145 A5 2.11490 0.00254 0.00000 0.01928 0.01541 2.13031 A6 2.00454 -0.00128 0.00000 -0.01688 -0.01658 1.98796 A7 2.12610 0.00050 0.00000 -0.00560 -0.00705 2.11905 A8 2.15277 0.00167 0.00000 -0.01834 -0.01692 2.13585 A9 1.98073 -0.00094 0.00000 0.00768 0.00535 1.98609 A10 2.13624 -0.00100 0.00000 -0.02059 -0.02251 2.11372 A11 2.11726 0.00421 0.00000 0.02473 0.02864 2.14590 A12 1.97599 -0.00049 0.00000 -0.02403 -0.02668 1.94931 A13 2.10006 0.00161 0.00000 0.01056 0.01229 2.11234 A14 2.16875 -0.00100 0.00000 -0.05113 -0.05410 2.11465 A15 1.95884 0.00064 0.00000 0.02557 0.02624 1.98508 A16 2.14521 0.00439 0.00000 -0.02979 -0.03503 2.11018 A17 2.03145 -0.00246 0.00000 0.01772 0.02025 2.05170 A18 2.08905 -0.00154 0.00000 0.00860 0.01076 2.09982 A19 1.55521 0.02842 0.00000 -0.13273 -0.13365 1.42156 A20 1.50719 0.02130 0.00000 -0.07684 -0.07943 1.42776 A21 1.48936 0.02240 0.00000 0.03106 0.02723 1.51659 A22 1.50823 0.02948 0.00000 0.04612 0.05206 1.56029 D1 2.96316 0.00138 0.00000 -0.02316 -0.02481 2.93835 D2 -0.43636 0.00318 0.00000 -0.09600 -0.09848 -0.53484 D3 0.00613 -0.00057 0.00000 -0.00027 -0.00135 0.00478 D4 2.88980 0.00124 0.00000 -0.07311 -0.07502 2.81477 D5 0.03453 -0.00043 0.00000 -0.05207 -0.05394 -0.01941 D6 -2.90633 -0.00247 0.00000 -0.03376 -0.03407 -2.94040 D7 2.99812 0.00150 0.00000 -0.07545 -0.07793 2.92019 D8 0.05726 -0.00054 0.00000 -0.05714 -0.05807 -0.00080 D9 2.10911 -0.00095 0.00000 0.00370 0.00121 2.11032 D10 -1.27196 0.00073 0.00000 -0.06447 -0.06763 -1.33959 D11 0.08063 -0.00139 0.00000 -0.06255 -0.06235 0.01827 D12 2.85245 0.00756 0.00000 -0.13341 -0.13088 2.72157 D13 -2.81414 -0.00758 0.00000 0.02015 0.01801 -2.79613 D14 -0.04232 0.00136 0.00000 -0.05070 -0.05051 -0.09283 D15 -1.37915 0.00614 0.00000 -0.17066 -0.16649 -1.54564 D16 1.99079 0.00026 0.00000 -0.09279 -0.09040 1.90039 D17 1.65966 -0.00959 0.00000 -0.14606 -0.14932 1.51034 D18 -1.82039 -0.00161 0.00000 -0.21138 -0.21263 -2.03302 D19 -2.93818 -0.00169 0.00000 0.03062 0.03239 -2.90578 D20 -0.00367 0.00034 0.00000 0.01253 0.01283 0.00916 D21 0.58308 -0.00597 0.00000 0.07419 0.07373 0.65681 D22 -2.76560 -0.00394 0.00000 0.05610 0.05416 -2.71144 D23 -2.06632 0.00142 0.00000 -0.17046 -0.16573 -2.23205 D24 1.42815 -0.00278 0.00000 -0.12868 -0.12604 1.30210 D25 0.71500 0.00211 0.00000 0.19748 0.19075 0.90576 D26 -1.07969 -0.00288 0.00000 0.19450 0.19680 -0.88288 Item Value Threshold Converged? Maximum Force 0.029477 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.314487 0.001800 NO RMS Displacement 0.122908 0.001200 NO Predicted change in Energy= 2.547098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467879 -0.051439 -0.293441 2 6 0 -1.053955 1.009192 0.449274 3 6 0 1.072878 1.259824 -0.212234 4 6 0 1.727257 0.071183 -0.228710 5 6 0 0.345004 -1.463699 0.496609 6 6 0 -0.771882 -1.303138 -0.263590 7 1 0 -2.220454 0.083017 -1.072699 8 1 0 -1.456633 2.000602 0.293496 9 1 0 0.733510 1.729179 -1.125621 10 1 0 1.944380 -0.436097 -1.162560 11 1 0 0.993816 -2.320801 0.361825 12 1 0 -1.035309 -2.045111 -1.018597 13 1 0 0.429456 -1.003420 1.469624 14 1 0 2.394135 -0.243698 0.561261 15 1 0 1.113226 1.932554 0.636045 16 1 0 -0.552552 0.883820 1.400849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359374 0.000000 3 C 2.860324 2.241390 0.000000 4 C 3.198143 3.012419 1.356965 0.000000 5 C 2.430062 2.841570 2.906860 2.189195 0.000000 6 C 1.432500 2.436106 3.158251 2.852309 1.360557 7 H 1.091646 2.129536 3.601571 4.036940 3.381809 8 H 2.134360 1.081346 2.683829 3.759323 3.910055 9 H 2.951141 2.488716 1.081545 2.130946 3.602365 10 H 3.542152 3.698227 2.130443 1.084689 2.523254 11 H 3.411645 3.910226 3.627213 2.570652 1.083396 12 H 2.165109 3.388770 4.002159 3.568528 2.130529 13 H 2.759447 2.700413 2.892215 2.392362 1.079698 14 H 3.960130 3.670368 2.145831 1.080708 2.385691 15 H 3.385598 2.363082 1.083406 2.142321 3.484845 16 H 2.140829 1.082874 2.320654 2.917768 2.670974 6 7 8 9 10 6 C 0.000000 7 H 2.162047 0.000000 8 H 3.419639 2.475287 0.000000 9 H 3.493458 3.382093 2.623793 0.000000 10 H 2.989646 4.198023 4.429954 2.481127 0.000000 11 H 2.131776 4.262362 4.968289 4.322336 2.603734 12 H 1.090850 2.436478 4.273979 4.169585 3.389425 13 H 2.130041 3.829592 3.736945 3.780852 3.089537 14 H 3.438961 4.906221 4.465086 3.081475 1.791886 15 H 3.851322 4.177801 2.593481 1.813563 3.088091 16 H 2.757037 3.088952 1.814054 2.958316 3.814173 11 12 13 14 15 11 H 0.000000 12 H 2.469599 0.000000 13 H 1.811412 3.069512 0.000000 14 H 2.512971 4.183555 2.293962 0.000000 15 H 4.263858 4.814132 3.127673 2.526340 0.000000 16 H 3.706807 3.829544 2.128555 3.264838 2.111773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405589 0.528857 -0.281917 2 6 0 -0.638648 1.372067 0.458821 3 6 0 1.434978 0.858628 -0.219623 4 6 0 1.627548 -0.484400 -0.243004 5 6 0 -0.202289 -1.435609 0.491483 6 6 0 -1.196008 -0.888050 -0.259395 7 1 0 -2.067807 0.923486 -1.054851 8 1 0 -0.666570 2.442429 0.307643 9 1 0 1.276612 1.421311 -1.129594 10 1 0 1.644970 -1.031817 -1.179263 11 1 0 0.101251 -2.465984 0.350287 12 1 0 -1.709756 -1.486180 -1.013223 13 1 0 0.046134 -1.038769 1.464393 14 1 0 2.145978 -1.017638 0.541099 15 1 0 1.716235 1.470324 0.629195 16 1 0 -0.206992 1.073878 1.406119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4370783 3.5879686 2.3172031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9089469337 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998036 0.006704 -0.000059 -0.062286 Ang= 7.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111533100918 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0053 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 0.001458203 0.004648827 -0.002388372 2 6 -0.019191822 -0.003209393 0.006475343 3 6 0.016852260 0.004057883 -0.004039985 4 6 0.013163991 0.013124653 -0.007398252 5 6 -0.011660406 -0.019949560 0.007660483 6 6 0.005123459 0.001287153 -0.005213880 7 1 0.000147747 -0.000697983 -0.000039500 8 1 0.000624864 0.000155562 0.000220312 9 1 -0.004911112 -0.001540565 0.000593432 10 1 -0.005621088 -0.003309411 0.000792557 11 1 -0.000050528 -0.000172725 0.000832969 12 1 -0.000189117 0.001061109 -0.000854340 13 1 0.005023030 0.005351985 -0.000025012 14 1 -0.002901540 -0.001094750 0.003537332 15 1 0.000228287 -0.000648969 -0.000110863 16 1 0.001903772 0.000936183 -0.000042224 ------------------------------------------------------------------- Cartesian Forces: Max 0.019949560 RMS 0.006405397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017142229 RMS 0.005019808 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00159 0.00620 0.00752 0.00984 0.01160 Eigenvalues --- 0.01618 0.02101 0.02260 0.02531 0.02574 Eigenvalues --- 0.03004 0.03203 0.03498 0.06540 0.06601 Eigenvalues --- 0.08346 0.08502 0.08766 0.08992 0.09331 Eigenvalues --- 0.09933 0.10756 0.11300 0.11322 0.11761 Eigenvalues --- 0.13134 0.16082 0.24151 0.25646 0.26277 Eigenvalues --- 0.26826 0.27041 0.27630 0.27783 0.27935 Eigenvalues --- 0.28035 0.28820 0.36655 0.49805 0.69581 Eigenvalues --- 0.70115 0.81510 Eigenvectors required to have negative eigenvalues: D18 D21 D12 D23 D2 1 0.35180 -0.32687 0.32142 0.29868 0.29862 D13 D22 D4 R16 D15 1 -0.26428 -0.23544 0.21655 0.20788 0.19388 RFO step: Lambda0=2.633928415D-02 Lambda=-8.54953400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.11447378 RMS(Int)= 0.01431460 Iteration 2 RMS(Cart)= 0.02870183 RMS(Int)= 0.00339547 Iteration 3 RMS(Cart)= 0.00062313 RMS(Int)= 0.00336273 Iteration 4 RMS(Cart)= 0.00000347 RMS(Int)= 0.00336273 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00336273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56884 0.00086 0.00000 0.02048 0.02094 2.58978 R2 2.70703 0.00628 0.00000 -0.03172 -0.03208 2.67495 R3 2.06291 -0.00016 0.00000 0.00107 0.00107 2.06398 R4 2.04345 -0.00012 0.00000 0.00725 0.00725 2.05070 R5 2.04634 0.00234 0.00000 -0.00525 -0.00416 2.04217 R6 2.56429 -0.00166 0.00000 0.02802 0.02818 2.59247 R7 2.04382 0.00037 0.00000 -0.00021 -0.00021 2.04361 R8 2.04734 -0.00005 0.00000 -0.00432 -0.00514 2.04220 R9 2.04977 -0.00026 0.00000 0.00429 0.00429 2.05406 R10 2.04224 0.00198 0.00000 0.00079 0.00170 2.04394 R11 2.57108 0.00304 0.00000 0.02511 0.02433 2.59542 R12 2.04732 0.00000 0.00000 0.00434 0.00434 2.05166 R13 2.04033 0.00355 0.00000 0.00175 0.00085 2.04118 R14 2.06141 -0.00008 0.00000 -0.00188 -0.00188 2.05953 R15 4.33496 0.00838 0.00000 0.19120 0.19151 4.52647 R16 3.99067 0.01180 0.00000 -0.08440 -0.08455 3.90613 A1 2.12050 0.00415 0.00000 -0.00027 -0.00576 2.11473 A2 2.09883 -0.00143 0.00000 -0.01683 -0.01471 2.08412 A3 2.04592 -0.00232 0.00000 0.00954 0.01174 2.05766 A4 2.12145 0.00039 0.00000 -0.03430 -0.03526 2.08619 A5 2.13031 0.00149 0.00000 0.03666 0.03469 2.16501 A6 1.98796 -0.00065 0.00000 -0.03621 -0.03848 1.94948 A7 2.11905 0.00025 0.00000 -0.00944 -0.01334 2.10571 A8 2.13585 0.00276 0.00000 -0.03988 -0.03832 2.09753 A9 1.98609 -0.00105 0.00000 0.01475 0.01078 1.99686 A10 2.11372 -0.00023 0.00000 -0.03281 -0.03791 2.07581 A11 2.14590 0.00245 0.00000 0.00422 0.00708 2.15298 A12 1.94931 0.00059 0.00000 -0.02850 -0.03612 1.91319 A13 2.11234 0.00093 0.00000 -0.02326 -0.02211 2.09024 A14 2.11465 0.00157 0.00000 -0.01387 -0.02341 2.09124 A15 1.98508 -0.00055 0.00000 -0.00879 -0.00874 1.97634 A16 2.11018 0.00457 0.00000 -0.02040 -0.02714 2.08304 A17 2.05170 -0.00276 0.00000 0.01825 0.02108 2.07278 A18 2.09982 -0.00126 0.00000 -0.00443 -0.00117 2.09864 A19 1.42156 0.01714 0.00000 -0.13343 -0.12632 1.29525 A20 1.42776 0.01351 0.00000 -0.09076 -0.08424 1.34352 A21 1.51659 0.01229 0.00000 0.05330 0.04291 1.55950 A22 1.56029 0.01647 0.00000 0.01615 0.01263 1.57292 D1 2.93835 0.00086 0.00000 -0.05010 -0.05209 2.88626 D2 -0.53484 0.00526 0.00000 -0.18223 -0.18168 -0.71652 D3 0.00478 -0.00113 0.00000 -0.00785 -0.00888 -0.00409 D4 2.81477 0.00327 0.00000 -0.13998 -0.13846 2.67631 D5 -0.01941 0.00061 0.00000 -0.08254 -0.08105 -0.10046 D6 -2.94040 -0.00196 0.00000 -0.04884 -0.04717 -2.98758 D7 2.92019 0.00262 0.00000 -0.12655 -0.12662 2.79357 D8 -0.00080 0.00004 0.00000 -0.09285 -0.09274 -0.09354 D9 2.11032 -0.00370 0.00000 -0.00268 -0.00758 2.10274 D10 -1.33959 0.00054 0.00000 -0.12650 -0.12911 -1.46870 D11 0.01827 -0.00048 0.00000 -0.04489 -0.04543 -0.02716 D12 2.72157 0.00758 0.00000 -0.21225 -0.21086 2.51071 D13 -2.79613 -0.00769 0.00000 0.08275 0.07770 -2.71843 D14 -0.09283 0.00038 0.00000 -0.08462 -0.08774 -0.18057 D15 -1.54564 0.00460 0.00000 -0.21252 -0.21050 -1.75614 D16 1.90039 -0.00227 0.00000 -0.09050 -0.09115 1.80924 D17 1.51034 -0.00346 0.00000 -0.09150 -0.09574 1.41459 D18 -2.03302 0.00369 0.00000 -0.24681 -0.24959 -2.28261 D19 -2.90578 -0.00135 0.00000 0.05536 0.05609 -2.84969 D20 0.00916 0.00113 0.00000 0.02349 0.02443 0.03359 D21 0.65681 -0.00672 0.00000 0.18702 0.18695 0.84376 D22 -2.71144 -0.00424 0.00000 0.15516 0.15529 -2.55615 D23 -2.23205 0.00622 0.00000 -0.16846 -0.16605 -2.39810 D24 1.30210 0.00092 0.00000 -0.04251 -0.04045 1.26166 D25 0.90576 0.00350 0.00000 0.04810 0.04119 0.94695 D26 -0.88288 -0.00113 0.00000 0.27588 0.27792 -0.60497 Item Value Threshold Converged? Maximum Force 0.017142 0.000450 NO RMS Force 0.005020 0.000300 NO Maximum Displacement 0.344191 0.001800 NO RMS Displacement 0.130159 0.001200 NO Predicted change in Energy= 1.236537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476280 -0.075648 -0.306285 2 6 0 -1.047798 1.024126 0.390164 3 6 0 1.039623 1.199686 -0.117900 4 6 0 1.712795 0.016152 -0.285636 5 6 0 0.376868 -1.384503 0.499023 6 6 0 -0.797044 -1.313851 -0.210387 7 1 0 -2.197128 0.050298 -1.117111 8 1 0 -1.426615 2.005946 0.125302 9 1 0 0.764743 1.803389 -0.971997 10 1 0 1.943872 -0.319167 -1.293430 11 1 0 1.040098 -2.232825 0.360430 12 1 0 -1.078905 -2.120371 -0.887043 13 1 0 0.432290 -0.957652 1.489701 14 1 0 2.472369 -0.338077 0.398060 15 1 0 1.131281 1.750416 0.807399 16 1 0 -0.695168 0.994052 1.411240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370453 0.000000 3 C 2.826965 2.155522 0.000000 4 C 3.190463 3.015558 1.371878 0.000000 5 C 2.407443 2.800539 2.738224 2.088594 0.000000 6 C 1.415523 2.426865 3.114445 2.841454 1.373435 7 H 1.092210 2.131003 3.577159 3.997501 3.360952 8 H 2.126444 1.085184 2.606056 3.739524 3.858414 9 H 2.999356 2.397507 1.081433 2.136378 3.532280 10 H 3.568081 3.686328 2.122841 1.086961 2.608319 11 H 3.380840 3.868840 3.465679 2.434711 1.085694 12 H 2.162425 3.394126 4.012795 3.566512 2.140550 13 H 2.765165 2.706859 2.758141 2.395790 1.080147 14 H 4.019553 3.774551 2.164184 1.081606 2.344425 15 H 3.372562 2.334517 1.080686 2.130859 3.239129 16 H 2.168937 1.080671 2.321649 3.103863 2.763862 6 7 8 9 10 6 C 0.000000 7 H 2.154829 0.000000 8 H 3.395600 2.441687 0.000000 9 H 3.568812 3.444860 2.459094 0.000000 10 H 3.110466 4.161187 4.333490 2.449268 0.000000 11 H 2.132003 4.227932 4.909901 4.259367 2.685917 12 H 1.089855 2.452582 4.262891 4.336145 3.542128 13 H 2.128013 3.837352 3.755000 3.714005 3.230845 14 H 3.465748 4.924509 4.557512 3.062503 1.772232 15 H 3.760859 4.203860 2.659583 1.817527 3.058915 16 H 2.822494 3.088546 1.792367 2.909671 4.000540 11 12 13 14 15 11 H 0.000000 12 H 2.461505 0.000000 13 H 1.808521 3.047054 0.000000 14 H 2.375477 4.176077 2.395303 0.000000 15 H 4.009278 4.768548 2.878847 2.515528 0.000000 16 H 3.811573 3.889601 2.255320 3.582513 2.067034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469457 0.332312 -0.292817 2 6 0 -0.786227 1.303957 0.390735 3 6 0 1.277669 0.981958 -0.141174 4 6 0 1.652032 -0.327350 -0.307350 5 6 0 0.034317 -1.371359 0.502137 6 6 0 -1.098802 -1.030318 -0.195040 7 1 0 -2.150472 0.620215 -1.096715 8 1 0 -0.927152 2.346025 0.122671 9 1 0 1.141762 1.629305 -0.996726 10 1 0 1.785541 -0.712303 -1.315055 11 1 0 0.478078 -2.352362 0.362710 12 1 0 -1.570425 -1.751258 -0.862574 13 1 0 0.200557 -0.964803 1.488947 14 1 0 2.315531 -0.846841 0.370713 15 1 0 1.507413 1.500108 0.778947 16 1 0 -0.438019 1.196715 1.408133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5752925 3.6502025 2.3627422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4534437412 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998114 0.007094 -0.003271 -0.060885 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.122244470440 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0058 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 0.005008711 -0.008821262 -0.005953067 2 6 -0.003272202 0.010048327 0.004563682 3 6 -0.000195356 0.013658164 0.001067299 4 6 0.000637087 -0.006202004 -0.001955087 5 6 0.012261746 -0.013842005 0.005860817 6 6 -0.005332605 0.010254662 -0.013639948 7 1 -0.001320445 -0.001519632 0.001206785 8 1 0.000696083 0.000362229 0.000240232 9 1 -0.004153237 -0.000871435 -0.000451446 10 1 -0.007895004 -0.006599233 0.000640642 11 1 -0.001210280 -0.002258570 0.002005258 12 1 -0.000180854 0.001109540 -0.000796138 13 1 0.005049527 0.006235149 0.000626889 14 1 -0.002854935 -0.000374556 0.004987573 15 1 0.000898775 0.002203623 0.001289982 16 1 0.001862990 -0.003382996 0.000306526 ------------------------------------------------------------------- Cartesian Forces: Max 0.013842005 RMS 0.005516352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021839993 RMS 0.006295044 Search for a saddle point. Step number 5 out of a maximum of 74 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 --- -0.03939 0.00746 0.00802 0.01133 0.01293 Eigenvalues --- 0.02006 0.02189 0.02370 0.02523 0.02567 Eigenvalues --- 0.03035 0.03220 0.03521 0.06509 0.06568 Eigenvalues --- 0.08155 0.08343 0.08607 0.08927 0.09202 Eigenvalues --- 0.09819 0.10740 0.11177 0.11278 0.11641 Eigenvalues --- 0.13067 0.16054 0.24085 0.25623 0.26250 Eigenvalues --- 0.26812 0.27029 0.27623 0.27769 0.27918 Eigenvalues --- 0.28026 0.28798 0.37074 0.49594 0.69503 Eigenvalues --- 0.69905 0.81149 Eigenvectors required to have negative eigenvalues: D12 D18 D2 D21 D23 1 -0.34376 -0.32358 -0.29434 0.28424 -0.24831 D4 D13 D22 A19 D15 1 -0.23759 0.23394 0.23314 -0.21598 -0.21020 RFO step: Lambda0=3.216523140D-04 Lambda=-7.65324647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07927689 RMS(Int)= 0.00272667 Iteration 2 RMS(Cart)= 0.00315482 RMS(Int)= 0.00057957 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00057955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58978 0.00843 0.00000 0.03302 0.03342 2.62320 R2 2.67495 -0.00382 0.00000 -0.03628 -0.03628 2.63867 R3 2.06398 -0.00020 0.00000 -0.00216 -0.00216 2.06182 R4 2.05070 0.00003 0.00000 0.00208 0.00208 2.05278 R5 2.04217 0.00213 0.00000 0.00023 0.00061 2.04278 R6 2.59247 0.01400 0.00000 0.03832 0.03824 2.63071 R7 2.04361 0.00093 0.00000 0.00563 0.00563 2.04924 R8 2.04220 0.00100 0.00000 -0.01199 -0.01240 2.02980 R9 2.05406 -0.00024 0.00000 0.00012 0.00012 2.05418 R10 2.04394 0.00797 0.00000 0.01226 0.01260 2.05654 R11 2.59542 0.01015 0.00000 0.03214 0.03175 2.62716 R12 2.05166 0.00077 0.00000 0.00184 0.00184 2.05351 R13 2.04118 0.00698 0.00000 0.02237 0.02198 2.06317 R14 2.05953 -0.00028 0.00000 -0.00175 -0.00175 2.05777 R15 4.52647 -0.01170 0.00000 -0.04463 -0.04476 4.48171 R16 3.90613 -0.00170 0.00000 0.10757 0.10780 4.01393 A1 2.11473 0.00110 0.00000 0.00565 0.00649 2.12122 A2 2.08412 0.00032 0.00000 -0.00998 -0.01059 2.07353 A3 2.05766 -0.00086 0.00000 0.01058 0.00994 2.06761 A4 2.08619 0.00070 0.00000 -0.01793 -0.01895 2.06724 A5 2.16501 0.00166 0.00000 0.01540 0.01640 2.18141 A6 1.94948 -0.00059 0.00000 -0.01875 -0.01993 1.92955 A7 2.10571 -0.00026 0.00000 -0.01318 -0.01281 2.09289 A8 2.09753 0.00194 0.00000 -0.00633 -0.00767 2.08987 A9 1.99686 0.00054 0.00000 0.00505 0.00544 2.00230 A10 2.07581 0.00049 0.00000 -0.02369 -0.02335 2.05246 A11 2.15298 -0.00252 0.00000 -0.02573 -0.02604 2.12694 A12 1.91319 0.00312 0.00000 0.03517 0.03474 1.94793 A13 2.09024 0.00158 0.00000 -0.00811 -0.00796 2.08228 A14 2.09124 0.00255 0.00000 0.02110 0.02106 2.11230 A15 1.97634 -0.00124 0.00000 -0.02423 -0.02444 1.95190 A16 2.08304 0.00059 0.00000 0.00969 0.00926 2.09229 A17 2.07278 -0.00074 0.00000 0.00894 0.00843 2.08121 A18 2.09864 0.00092 0.00000 -0.00617 -0.00666 2.09198 A19 1.29525 -0.02184 0.00000 -0.03549 -0.03557 1.25968 A20 1.34352 -0.00938 0.00000 -0.04498 -0.04476 1.29875 A21 1.55950 -0.01955 0.00000 -0.08200 -0.08295 1.47656 A22 1.57292 -0.01506 0.00000 -0.04950 -0.04872 1.52420 D1 2.88626 0.00097 0.00000 0.01766 0.01719 2.90345 D2 -0.71652 0.00548 0.00000 -0.04376 -0.04431 -0.76083 D3 -0.00409 -0.00149 0.00000 -0.01274 -0.01279 -0.01688 D4 2.67631 0.00302 0.00000 -0.07416 -0.07429 2.60202 D5 -0.10046 0.00190 0.00000 -0.01042 -0.01040 -0.11086 D6 -2.98758 -0.00160 0.00000 -0.06362 -0.06358 -3.05116 D7 2.79357 0.00448 0.00000 0.01667 0.01663 2.81020 D8 -0.09354 0.00098 0.00000 -0.03653 -0.03656 -0.13010 D9 2.10274 -0.00396 0.00000 -0.00495 -0.00485 2.09789 D10 -1.46870 0.00049 0.00000 -0.06285 -0.06293 -1.53163 D11 -0.02716 -0.00054 0.00000 -0.04996 -0.05028 -0.07743 D12 2.51071 0.00265 0.00000 -0.06620 -0.06601 2.44470 D13 -2.71843 -0.00637 0.00000 -0.01419 -0.01509 -2.73352 D14 -0.18057 -0.00318 0.00000 -0.03043 -0.03082 -0.21139 D15 -1.75614 -0.00038 0.00000 -0.04952 -0.04926 -1.80540 D16 1.80924 -0.00564 0.00000 -0.01158 -0.01154 1.79770 D17 1.41459 0.00992 0.00000 0.04523 0.04432 1.45892 D18 -2.28261 0.01227 0.00000 0.01470 0.01346 -2.26915 D19 -2.84969 -0.00169 0.00000 -0.05875 -0.05821 -2.90790 D20 0.03359 0.00161 0.00000 -0.00246 -0.00243 0.03116 D21 0.84376 -0.00715 0.00000 -0.02862 -0.02804 0.81572 D22 -2.55615 -0.00385 0.00000 0.02767 0.02774 -2.52841 D23 -2.39810 0.01197 0.00000 0.05629 0.05699 -2.34111 D24 1.26166 0.00609 0.00000 0.08090 0.08148 1.34314 D25 0.94695 0.00115 0.00000 0.01341 0.01361 0.96056 D26 -0.60497 -0.00167 0.00000 0.07852 0.07625 -0.52872 Item Value Threshold Converged? Maximum Force 0.021840 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.386037 0.001800 NO RMS Displacement 0.079309 0.001200 NO Predicted change in Energy=-3.996634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404629 -0.071659 -0.351338 2 6 0 -1.004941 1.038597 0.379758 3 6 0 0.989157 1.204940 -0.070477 4 6 0 1.625230 -0.014754 -0.284333 5 6 0 0.421011 -1.388445 0.514530 6 6 0 -0.742736 -1.296125 -0.240399 7 1 0 -2.110246 0.065567 -1.172134 8 1 0 -1.397312 2.011784 0.098752 9 1 0 0.693567 1.816277 -0.915963 10 1 0 1.739590 -0.349656 -1.312138 11 1 0 1.046035 -2.272589 0.422411 12 1 0 -1.032607 -2.118552 -0.892588 13 1 0 0.479889 -0.951799 1.513459 14 1 0 2.451094 -0.349339 0.340440 15 1 0 1.174729 1.751006 0.835676 16 1 0 -0.732832 1.026717 1.425874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388136 0.000000 3 C 2.727416 2.051050 0.000000 4 C 3.031134 2.910045 1.392112 0.000000 5 C 2.411766 2.818162 2.718578 1.993828 0.000000 6 C 1.396326 2.429871 3.046909 2.692788 1.390234 7 H 1.091069 2.139359 3.481108 3.840367 3.371387 8 H 2.131518 1.086283 2.524850 3.659148 3.878238 9 H 2.878460 2.273457 1.084413 2.149331 3.520062 10 H 3.299475 3.510301 2.126415 1.087024 2.480816 11 H 3.383568 3.895160 3.512746 2.435728 1.086670 12 H 2.149680 3.404001 3.976053 3.443841 2.150824 13 H 2.793479 2.729776 2.723918 2.328500 1.091780 14 H 3.927119 3.724526 2.172993 1.088274 2.287200 15 H 3.374048 2.338022 1.074122 2.138990 3.244592 16 H 2.194590 1.080992 2.288248 3.093530 2.827528 6 7 8 9 10 6 C 0.000000 7 H 2.142993 0.000000 8 H 3.389064 2.431294 0.000000 9 H 3.493765 3.315415 2.332304 0.000000 10 H 2.864676 3.874693 4.172189 2.437701 0.000000 11 H 2.143012 4.239299 4.942727 4.316746 2.680923 12 H 1.088927 2.451495 4.263267 4.296871 3.315131 13 H 2.165500 3.867330 3.782605 3.689172 3.151733 14 H 3.381468 4.823468 4.521453 3.058977 1.799236 15 H 3.757608 4.202745 2.688206 1.817695 3.056952 16 H 2.858700 3.093659 1.781332 2.853457 3.937510 11 12 13 14 15 11 H 0.000000 12 H 2.464489 0.000000 13 H 1.804270 3.072136 0.000000 14 H 2.383233 4.097151 2.371619 0.000000 15 H 4.046809 4.778358 2.871820 2.507153 0.000000 16 H 3.880300 3.918910 2.322260 3.634431 2.124081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422356 0.298359 -0.290898 2 6 0 -0.756087 1.298867 0.403358 3 6 0 1.203595 1.018261 -0.133030 4 6 0 1.545807 -0.313222 -0.352165 5 6 0 0.106127 -1.381608 0.520316 6 6 0 -1.041485 -1.040962 -0.186576 7 1 0 -2.116590 0.581352 -1.083606 8 1 0 -0.937148 2.332393 0.122197 9 1 0 1.012039 1.673162 -0.975859 10 1 0 1.537615 -0.673011 -1.377888 11 1 0 0.516773 -2.382425 0.417421 12 1 0 -1.533939 -1.784312 -0.811622 13 1 0 0.304211 -0.960974 1.508149 14 1 0 2.305068 -0.816727 0.243103 15 1 0 1.545040 1.516990 0.754902 16 1 0 -0.446674 1.235393 1.437175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4976280 3.9416601 2.4751892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4441502016 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000188 -0.012206 -0.008837 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.110898431645 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0053 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 0.003024662 -0.026770925 -0.008564400 2 6 0.031774650 0.019741442 0.002381450 3 6 -0.038787619 0.020730037 0.004325087 4 6 -0.010978392 -0.042375069 0.010294199 5 6 0.039542065 0.014454404 0.001179808 6 6 -0.022212704 0.016518257 -0.015264036 7 1 -0.003000239 -0.001321370 0.002093617 8 1 -0.000058156 0.000652006 -0.000040896 9 1 0.004512566 0.001894356 -0.001860732 10 1 -0.002325875 -0.003887170 0.000613054 11 1 -0.001545866 -0.001648160 0.001030462 12 1 0.000191967 0.000129461 -0.000429877 13 1 -0.001649515 -0.000644710 -0.001339579 14 1 0.000470509 0.004127948 0.000024727 15 1 0.004521789 0.004655464 0.003076819 16 1 -0.003479840 -0.006255971 0.002480299 ------------------------------------------------------------------- Cartesian Forces: Max 0.042375069 RMS 0.013809618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060327068 RMS 0.014658667 Search for a saddle point. Step number 6 out of a maximum of 74 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 --- -0.30214 0.00740 0.00909 0.01250 0.01373 Eigenvalues --- 0.01866 0.02104 0.02492 0.02550 0.02812 Eigenvalues --- 0.03128 0.03365 0.05849 0.06542 0.06818 Eigenvalues --- 0.08115 0.08238 0.08573 0.08999 0.09180 Eigenvalues --- 0.10411 0.10911 0.11277 0.11400 0.12016 Eigenvalues --- 0.13524 0.16172 0.24082 0.25662 0.26210 Eigenvalues --- 0.26857 0.27056 0.27617 0.27811 0.28013 Eigenvalues --- 0.28064 0.28843 0.32192 0.45652 0.69517 Eigenvalues --- 0.69694 0.81087 Eigenvectors required to have negative eigenvalues: A19 A22 A21 D12 A20 1 -0.32818 -0.32211 -0.31793 -0.29250 -0.28983 D4 R6 R2 D2 R15 1 -0.22785 0.20900 -0.20194 -0.19891 -0.18060 RFO step: Lambda0=2.615086448D-02 Lambda=-1.78025540D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07876689 RMS(Int)= 0.00486063 Iteration 2 RMS(Cart)= 0.00497332 RMS(Int)= 0.00136843 Iteration 3 RMS(Cart)= 0.00002988 RMS(Int)= 0.00136830 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62320 0.01696 0.00000 -0.01967 -0.01938 2.60381 R2 2.63867 -0.01978 0.00000 0.02788 0.02764 2.66631 R3 2.06182 0.00020 0.00000 0.00011 0.00011 2.06193 R4 2.05278 0.00062 0.00000 -0.00490 -0.00490 2.04788 R5 2.04278 0.00212 0.00000 0.00439 0.00502 2.04780 R6 2.63071 0.03169 0.00000 -0.02124 -0.02109 2.60962 R7 2.04924 0.00129 0.00000 -0.00252 -0.00252 2.04672 R8 2.02980 0.00601 0.00000 0.01418 0.01374 2.04353 R9 2.05418 0.00037 0.00000 -0.00427 -0.00427 2.04990 R10 2.05654 0.00725 0.00000 -0.00273 -0.00217 2.05437 R11 2.62716 0.01689 0.00000 -0.01591 -0.01644 2.61073 R12 2.05351 0.00036 0.00000 -0.00502 -0.00502 2.04849 R13 2.06317 0.00259 0.00000 -0.00136 -0.00185 2.06132 R14 2.05777 0.00011 0.00000 0.00129 0.00129 2.05906 R15 4.48171 -0.02835 0.00000 -0.04327 -0.04315 4.43856 R16 4.01393 -0.01932 0.00000 0.01746 0.01740 4.03133 A1 2.12122 -0.00605 0.00000 0.00366 0.00208 2.12329 A2 2.07353 0.00343 0.00000 0.01281 0.01343 2.08696 A3 2.06761 0.00269 0.00000 -0.01128 -0.01075 2.05685 A4 2.06724 -0.00069 0.00000 0.03415 0.03257 2.09981 A5 2.18141 0.00121 0.00000 -0.01489 -0.01618 2.16523 A6 1.92955 -0.00110 0.00000 0.02850 0.02631 1.95586 A7 2.09289 0.00062 0.00000 0.02064 0.01861 2.11150 A8 2.08987 -0.00912 0.00000 0.01889 0.01776 2.10763 A9 2.00230 0.00557 0.00000 0.00605 0.00403 2.00633 A10 2.05246 0.00247 0.00000 0.03930 0.03685 2.08931 A11 2.12694 -0.01080 0.00000 -0.00115 -0.00133 2.12561 A12 1.94793 0.00286 0.00000 0.02409 0.02064 1.96857 A13 2.08228 0.00125 0.00000 0.02340 0.02284 2.10512 A14 2.11230 -0.00269 0.00000 0.01045 0.00638 2.11868 A15 1.95190 0.00111 0.00000 0.02015 0.01914 1.97104 A16 2.09229 -0.00816 0.00000 0.01674 0.01433 2.10662 A17 2.08121 0.00396 0.00000 -0.01769 -0.01664 2.06457 A18 2.09198 0.00433 0.00000 0.00391 0.00507 2.09705 A19 1.25968 -0.06033 0.00000 0.05916 0.06129 1.32097 A20 1.29875 -0.03601 0.00000 0.04803 0.05071 1.34947 A21 1.47656 -0.04612 0.00000 0.01494 0.01095 1.48751 A22 1.52420 -0.04722 0.00000 0.02502 0.02456 1.54876 D1 2.90345 0.00022 0.00000 0.02695 0.02590 2.92935 D2 -0.76083 -0.00148 0.00000 0.14689 0.14680 -0.61403 D3 -0.01688 -0.00051 0.00000 0.00120 0.00052 -0.01636 D4 2.60202 -0.00221 0.00000 0.12113 0.12143 2.72345 D5 -0.11086 0.00165 0.00000 0.05251 0.05281 -0.05805 D6 -3.05116 0.00043 0.00000 0.03547 0.03613 -3.01503 D7 2.81020 0.00248 0.00000 0.08112 0.08070 2.89091 D8 -0.13010 0.00125 0.00000 0.06409 0.06402 -0.06608 D9 2.09789 0.00184 0.00000 -0.02485 -0.02652 2.07137 D10 -1.53163 0.00030 0.00000 0.08978 0.08855 -1.44308 D11 -0.07743 -0.00214 0.00000 0.03199 0.03169 -0.04574 D12 2.44470 -0.01073 0.00000 0.15208 0.15268 2.59739 D13 -2.73352 0.00313 0.00000 -0.07518 -0.07733 -2.81085 D14 -0.21139 -0.00546 0.00000 0.04492 0.04367 -0.16772 D15 -1.80540 -0.00856 0.00000 0.12678 0.12733 -1.67808 D16 1.79770 -0.00249 0.00000 0.02125 0.02090 1.81860 D17 1.45892 0.01626 0.00000 0.03347 0.03208 1.49100 D18 -2.26915 0.00836 0.00000 0.15269 0.15134 -2.11781 D19 -2.90790 -0.00125 0.00000 -0.01765 -0.01706 -2.92496 D20 0.03116 -0.00007 0.00000 -0.00299 -0.00255 0.02860 D21 0.81572 -0.00101 0.00000 -0.12894 -0.12884 0.68688 D22 -2.52841 0.00017 0.00000 -0.11429 -0.11433 -2.64275 D23 -2.34111 0.00393 0.00000 0.09008 0.09127 -2.24984 D24 1.34314 0.00400 0.00000 -0.01496 -0.01418 1.32896 D25 0.96056 -0.01106 0.00000 -0.00183 -0.00395 0.95660 D26 -0.52872 -0.00674 0.00000 -0.15706 -0.15757 -0.68629 Item Value Threshold Converged? Maximum Force 0.060327 0.000450 NO RMS Force 0.014659 0.000300 NO Maximum Displacement 0.212754 0.001800 NO RMS Displacement 0.078296 0.001200 NO Predicted change in Energy= 4.011887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413481 -0.054819 -0.343633 2 6 0 -1.033548 1.027374 0.419952 3 6 0 1.027996 1.237439 -0.139293 4 6 0 1.660231 0.016353 -0.266792 5 6 0 0.387831 -1.429408 0.525635 6 6 0 -0.732330 -1.288304 -0.270588 7 1 0 -2.134180 0.082416 -1.151295 8 1 0 -1.435326 2.011976 0.211337 9 1 0 0.673124 1.775104 -1.009949 10 1 0 1.767345 -0.433719 -1.247950 11 1 0 1.024601 -2.301781 0.433053 12 1 0 -0.999916 -2.068928 -0.982115 13 1 0 0.448547 -0.961320 1.509025 14 1 0 2.429471 -0.305835 0.430568 15 1 0 1.169052 1.843575 0.745077 16 1 0 -0.644418 0.951846 1.428499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377879 0.000000 3 C 2.769928 2.146357 0.000000 4 C 3.075496 2.958078 1.380952 0.000000 5 C 2.426901 2.840293 2.822059 2.082587 0.000000 6 C 1.410953 2.435147 3.081456 2.725159 1.381536 7 H 1.091127 2.138493 3.515336 3.896699 3.385003 8 H 2.140119 1.083691 2.605918 3.713972 3.907149 9 H 2.854210 2.348712 1.083079 2.149388 3.564872 10 H 3.328514 3.572351 2.137412 1.084763 2.457654 11 H 3.405338 3.914003 3.585202 2.503508 1.084012 12 H 2.152981 3.399118 3.969237 3.454918 2.146657 13 H 2.778711 2.708799 2.808426 2.361683 1.090802 14 H 3.928190 3.710804 2.161150 1.087128 2.332328 15 H 3.385065 2.371359 1.081391 2.145665 3.372074 16 H 2.178367 1.083648 2.310088 3.010077 2.747921 6 7 8 9 10 6 C 0.000000 7 H 2.149349 0.000000 8 H 3.408563 2.463405 0.000000 9 H 3.450569 3.281177 2.448103 0.000000 10 H 2.816723 3.936703 4.285796 2.476462 0.000000 11 H 2.146871 4.262916 4.970805 4.338984 2.620515 12 H 1.089608 2.437921 4.274071 4.192423 3.225261 13 H 2.160651 3.851905 3.751461 3.726081 3.101371 14 H 3.384354 4.845611 4.511870 3.080609 1.808919 15 H 3.802039 4.196338 2.663836 1.825034 3.084831 16 H 2.812987 3.103326 1.797469 2.891314 3.860022 11 12 13 14 15 11 H 0.000000 12 H 2.481046 0.000000 13 H 1.812840 3.087170 0.000000 14 H 2.440793 4.106686 2.348785 0.000000 15 H 4.159592 4.795341 2.995026 2.511481 0.000000 16 H 3.789805 3.881045 2.204826 3.467914 2.133289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403698 0.400672 -0.297288 2 6 0 -0.712949 1.334435 0.443998 3 6 0 1.306444 0.960921 -0.180015 4 6 0 1.568872 -0.388112 -0.315181 5 6 0 -0.030004 -1.421203 0.529502 6 6 0 -1.091351 -0.973789 -0.233391 7 1 0 -2.083070 0.732964 -1.083796 8 1 0 -0.830851 2.391896 0.238421 9 1 0 1.087794 1.575699 -1.044480 10 1 0 1.514822 -0.850787 -1.294834 11 1 0 0.335088 -2.436601 0.425781 12 1 0 -1.588547 -1.649246 -0.928948 13 1 0 0.190230 -0.988029 1.506081 14 1 0 2.239755 -0.911622 0.361354 15 1 0 1.639094 1.504202 0.693825 16 1 0 -0.328198 1.153988 1.440842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4162727 3.8182839 2.4213965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7666675303 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 -0.003401 0.006011 0.030458 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.114504153959 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 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 0.001986638 -0.001450515 0.000399537 2 6 0.000555676 0.002015413 0.000751410 3 6 -0.001981579 0.002084199 -0.000517075 4 6 -0.000485391 -0.002299488 0.001858611 5 6 0.003310979 -0.000649225 0.002292192 6 6 -0.000745288 0.002971964 -0.001568829 7 1 -0.000480504 -0.000310774 0.000417979 8 1 0.000043521 -0.000223168 -0.000093062 9 1 0.000082202 -0.000289815 0.000196966 10 1 -0.001858873 -0.001800309 0.000669049 11 1 -0.001277115 -0.000739000 0.000640433 12 1 0.000973565 0.000545842 -0.000877062 13 1 0.000986345 0.000909622 -0.003436424 14 1 -0.002429716 0.001061341 0.000339867 15 1 0.001962783 0.001447602 -0.000630046 16 1 -0.000643241 -0.003273688 -0.000443545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436424 RMS 0.001500101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007904866 RMS 0.002106664 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.26448 0.00579 0.00792 0.01073 0.01361 Eigenvalues --- 0.01906 0.02102 0.02484 0.02561 0.03009 Eigenvalues --- 0.03130 0.03385 0.05225 0.06581 0.06638 Eigenvalues --- 0.08345 0.08475 0.08730 0.08941 0.09313 Eigenvalues --- 0.10379 0.10877 0.11307 0.11433 0.12001 Eigenvalues --- 0.13401 0.16164 0.24128 0.25612 0.26376 Eigenvalues --- 0.26891 0.27026 0.27624 0.27797 0.28026 Eigenvalues --- 0.28038 0.28884 0.31741 0.45741 0.69573 Eigenvalues --- 0.69836 0.81317 Eigenvectors required to have negative eigenvalues: A22 D12 A19 A20 A21 1 -0.33002 -0.30367 -0.28736 -0.28504 -0.28282 D4 D2 R15 R6 R2 1 -0.23996 -0.22926 -0.21132 0.19676 -0.19298 RFO step: Lambda0=2.906179058D-04 Lambda=-2.89667733D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08684709 RMS(Int)= 0.00557328 Iteration 2 RMS(Cart)= 0.00920234 RMS(Int)= 0.00142659 Iteration 3 RMS(Cart)= 0.00004526 RMS(Int)= 0.00142642 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00142642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60381 -0.00059 0.00000 -0.00435 -0.00500 2.59882 R2 2.66631 -0.00261 0.00000 0.00498 0.00473 2.67104 R3 2.06193 -0.00003 0.00000 -0.00191 -0.00191 2.06003 R4 2.04788 -0.00020 0.00000 -0.00463 -0.00463 2.04325 R5 2.04780 -0.00077 0.00000 -0.00743 -0.00770 2.04010 R6 2.60962 0.00178 0.00000 -0.00557 -0.00530 2.60432 R7 2.04672 -0.00033 0.00000 -0.00306 -0.00306 2.04366 R8 2.04353 0.00024 0.00000 -0.00241 -0.00184 2.04169 R9 2.04990 -0.00004 0.00000 0.00065 0.00065 2.05056 R10 2.05437 -0.00033 0.00000 -0.01361 -0.01392 2.04045 R11 2.61073 0.00003 0.00000 -0.00435 -0.00395 2.60677 R12 2.04849 -0.00021 0.00000 -0.00373 -0.00373 2.04475 R13 2.06132 -0.00132 0.00000 -0.01446 -0.01403 2.04729 R14 2.05906 -0.00006 0.00000 -0.00028 -0.00028 2.05878 R15 4.43856 -0.00468 0.00000 -0.04378 -0.04332 4.39524 R16 4.03133 -0.00002 0.00000 0.25062 0.25009 4.28142 A1 2.12329 -0.00115 0.00000 -0.01329 -0.01659 2.10671 A2 2.08696 0.00058 0.00000 0.01055 0.01207 2.09904 A3 2.05685 0.00065 0.00000 0.00385 0.00539 2.06224 A4 2.09981 0.00011 0.00000 0.01181 0.01309 2.11290 A5 2.16523 -0.00024 0.00000 -0.03704 -0.03820 2.12703 A6 1.95586 0.00048 0.00000 0.02809 0.02841 1.98428 A7 2.11150 0.00063 0.00000 0.00439 0.00367 2.11518 A8 2.10763 -0.00155 0.00000 0.00369 0.00586 2.11349 A9 2.00633 0.00102 0.00000 -0.01195 -0.01294 1.99339 A10 2.08931 0.00083 0.00000 0.01141 0.01097 2.10028 A11 2.12561 -0.00184 0.00000 -0.00462 -0.00339 2.12222 A12 1.96857 0.00100 0.00000 0.00688 0.00592 1.97450 A13 2.10512 0.00018 0.00000 -0.00154 -0.00064 2.10447 A14 2.11868 -0.00070 0.00000 -0.01015 -0.01191 2.10677 A15 1.97104 0.00078 0.00000 0.01757 0.01801 1.98905 A16 2.10662 -0.00122 0.00000 -0.00260 -0.00484 2.10178 A17 2.06457 0.00082 0.00000 0.00107 0.00198 2.06655 A18 2.09705 0.00051 0.00000 0.00016 0.00138 2.09843 A19 1.32097 -0.00790 0.00000 0.04318 0.04796 1.36893 A20 1.34947 -0.00520 0.00000 -0.00849 -0.00783 1.34163 A21 1.48751 -0.00696 0.00000 -0.06902 -0.07276 1.41475 A22 1.54876 -0.00682 0.00000 -0.09470 -0.09649 1.45227 D1 2.92935 0.00038 0.00000 0.02578 0.02414 2.95348 D2 -0.61403 0.00155 0.00000 0.04123 0.04082 -0.57321 D3 -0.01636 -0.00014 0.00000 0.01864 0.01813 0.00177 D4 2.72345 0.00103 0.00000 0.03409 0.03482 2.75827 D5 -0.05805 0.00090 0.00000 0.02109 0.02202 -0.03603 D6 -3.01503 0.00016 0.00000 0.02943 0.03071 -2.98433 D7 2.89091 0.00140 0.00000 0.02887 0.02869 2.91960 D8 -0.06608 0.00067 0.00000 0.03722 0.03738 -0.02870 D9 2.07137 -0.00082 0.00000 0.04326 0.03938 2.11075 D10 -1.44308 0.00020 0.00000 0.05573 0.05317 -1.38992 D11 -0.04574 -0.00029 0.00000 0.02631 0.02640 -0.01934 D12 2.59739 -0.00004 0.00000 0.06025 0.06093 2.65831 D13 -2.81085 -0.00080 0.00000 0.04095 0.03971 -2.77114 D14 -0.16772 -0.00055 0.00000 0.07489 0.07423 -0.09349 D15 -1.67808 0.00027 0.00000 0.08798 0.08985 -1.58823 D16 1.81860 -0.00018 0.00000 0.09867 0.09921 1.91780 D17 1.49100 0.00335 0.00000 0.07774 0.07626 1.56726 D18 -2.11781 0.00361 0.00000 0.11102 0.11007 -2.00774 D19 -2.92496 -0.00126 0.00000 -0.04508 -0.04448 -2.96943 D20 0.02860 -0.00049 0.00000 -0.05348 -0.05328 -0.02467 D21 0.68688 -0.00211 0.00000 -0.06438 -0.06295 0.62393 D22 -2.64275 -0.00133 0.00000 -0.07279 -0.07175 -2.71450 D23 -2.24984 0.00205 0.00000 0.05016 0.05074 -2.19910 D24 1.32896 0.00137 0.00000 0.03631 0.03742 1.36638 D25 0.95660 -0.00077 0.00000 -0.04285 -0.04317 0.91343 D26 -0.68629 -0.00141 0.00000 -0.16166 -0.15907 -0.84536 Item Value Threshold Converged? Maximum Force 0.007905 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.272769 0.001800 NO RMS Displacement 0.089394 0.001200 NO Predicted change in Energy=-1.606820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406121 -0.035210 -0.338086 2 6 0 -1.017912 1.005109 0.473272 3 6 0 1.015469 1.248361 -0.203088 4 6 0 1.657796 0.029157 -0.218600 5 6 0 0.375569 -1.439908 0.515026 6 6 0 -0.721557 -1.271359 -0.303983 7 1 0 -2.126632 0.131903 -1.138895 8 1 0 -1.417884 2.000023 0.334524 9 1 0 0.634093 1.692098 -1.112596 10 1 0 1.775597 -0.516467 -1.149125 11 1 0 0.995727 -2.322480 0.429739 12 1 0 -0.960276 -2.017045 -1.061538 13 1 0 0.418262 -0.964409 1.487544 14 1 0 2.401395 -0.227921 0.520896 15 1 0 1.174390 1.952572 0.600733 16 1 0 -0.602918 0.837544 1.455707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375235 0.000000 3 C 2.744062 2.156681 0.000000 4 C 3.066921 2.930970 1.378145 0.000000 5 C 2.423922 2.814541 2.855162 2.083378 0.000000 6 C 1.413455 2.423687 3.062095 2.712923 1.379446 7 H 1.090119 2.142623 3.463382 3.896075 3.386305 8 H 2.143529 1.081241 2.602927 3.694600 3.883579 9 H 2.783151 2.390827 1.081459 2.147689 3.539131 10 H 3.318542 3.570863 2.141822 1.085109 2.362673 11 H 3.404413 3.889664 3.626536 2.527622 1.082036 12 H 2.156347 3.390041 3.911954 3.428089 2.145490 13 H 2.743120 2.640141 2.848025 2.331211 1.083380 14 H 3.907961 3.635147 2.150431 1.079760 2.360702 15 H 3.389940 2.391677 1.080415 2.145813 3.486314 16 H 2.150471 1.079572 2.353624 2.927050 2.651246 6 7 8 9 10 6 C 0.000000 7 H 2.154172 0.000000 8 H 3.405070 2.482571 0.000000 9 H 3.357635 3.171199 2.529740 0.000000 10 H 2.742245 3.955741 4.328078 2.486388 0.000000 11 H 2.142957 4.270097 4.951627 4.315832 2.522438 12 H 1.089461 2.446292 4.277292 4.037618 3.121604 13 H 2.145454 3.817927 3.672703 3.723485 2.999172 14 H 3.394409 4.836053 4.425535 3.078656 1.806614 15 H 3.847968 4.151854 2.606339 1.815286 3.085386 16 H 2.749192 3.090565 1.809027 2.976010 3.778338 11 12 13 14 15 11 H 0.000000 12 H 2.478537 0.000000 13 H 1.815702 3.083217 0.000000 14 H 2.524161 4.123821 2.325863 0.000000 15 H 4.282199 4.803937 3.141169 2.503291 0.000000 16 H 3.687008 3.822684 2.071439 3.321895 2.265632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367967 0.487027 -0.296411 2 6 0 -0.636157 1.341249 0.494809 3 6 0 1.343776 0.903056 -0.239444 4 6 0 1.549025 -0.459533 -0.261991 5 6 0 -0.122992 -1.426005 0.519519 6 6 0 -1.126980 -0.905490 -0.270381 7 1 0 -2.016372 0.882360 -1.078487 8 1 0 -0.690787 2.412464 0.358442 9 1 0 1.103285 1.448234 -1.141940 10 1 0 1.454024 -1.012810 -1.190603 11 1 0 0.169941 -2.463327 0.424892 12 1 0 -1.619290 -1.530643 -1.014518 13 1 0 0.101687 -0.991750 1.486294 14 1 0 2.187887 -0.947371 0.458947 15 1 0 1.748461 1.515235 0.553502 16 1 0 -0.271064 1.045782 1.466859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233687 3.8402616 2.4487648 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0482009838 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 -0.002284 0.001419 0.026108 Ang= -3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113150510942 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 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 0.000320849 -0.001474340 -0.001431695 2 6 -0.001782912 0.001567241 -0.001267182 3 6 0.000103638 0.001561484 0.000498678 4 6 0.000567014 -0.000689652 -0.003524813 5 6 -0.001686613 -0.003184373 0.000996281 6 6 -0.000532766 0.000928530 -0.002419669 7 1 -0.000359170 -0.000199840 0.000303830 8 1 -0.000055755 0.000255007 0.000287069 9 1 -0.000903086 -0.000397563 -0.000314219 10 1 0.000137716 0.000313160 -0.000573380 11 1 0.000333905 -0.000355838 0.000646343 12 1 0.000004590 0.000219792 -0.000124401 13 1 0.001876969 0.000802088 0.001529498 14 1 -0.000132281 -0.000272979 0.002671799 15 1 0.000515111 0.000837440 0.000522969 16 1 0.001592790 0.000089843 0.002198893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524813 RMS 0.001237190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612179 RMS 0.000978689 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18838 0.00391 0.00770 0.01133 0.01326 Eigenvalues --- 0.01763 0.02089 0.02487 0.02582 0.02936 Eigenvalues --- 0.03126 0.03364 0.04850 0.06565 0.06682 Eigenvalues --- 0.08379 0.08503 0.08748 0.08853 0.09328 Eigenvalues --- 0.10368 0.10858 0.11309 0.11440 0.11995 Eigenvalues --- 0.13365 0.16191 0.24163 0.25582 0.26421 Eigenvalues --- 0.26881 0.26995 0.27624 0.27777 0.28026 Eigenvalues --- 0.28033 0.28868 0.31383 0.45825 0.69594 Eigenvalues --- 0.69931 0.81507 Eigenvectors required to have negative eigenvalues: A22 D12 R15 A20 D4 1 0.31284 0.30405 0.27494 0.26374 0.25125 D2 A19 A21 D13 R2 1 0.24634 0.24228 0.24155 -0.18972 0.18546 RFO step: Lambda0=2.066064717D-05 Lambda=-5.58450083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03713615 RMS(Int)= 0.00124743 Iteration 2 RMS(Cart)= 0.00160317 RMS(Int)= 0.00025236 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00025235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59882 0.00236 0.00000 0.00214 0.00208 2.60090 R2 2.67104 0.00047 0.00000 -0.00202 -0.00218 2.66886 R3 2.06003 -0.00002 0.00000 0.00021 0.00021 2.06023 R4 2.04325 0.00022 0.00000 0.00012 0.00012 2.04337 R5 2.04010 0.00261 0.00000 0.00860 0.00871 2.04880 R6 2.60432 0.00178 0.00000 0.00309 0.00325 2.60757 R7 2.04366 0.00042 0.00000 0.00100 0.00100 2.04466 R8 2.04169 0.00082 0.00000 0.00465 0.00470 2.04639 R9 2.05056 0.00035 0.00000 -0.00370 -0.00370 2.04686 R10 2.04045 0.00250 0.00000 0.01097 0.01109 2.05154 R11 2.60677 0.00212 0.00000 0.00117 0.00106 2.60783 R12 2.04475 0.00043 0.00000 0.00161 0.00161 2.04636 R13 2.04729 0.00167 0.00000 0.00402 0.00402 2.05131 R14 2.05878 -0.00006 0.00000 0.00069 0.00069 2.05947 R15 4.39524 0.00063 0.00000 -0.10940 -0.10939 4.28586 R16 4.28142 0.00038 0.00000 0.01704 0.01700 4.29842 A1 2.10671 0.00102 0.00000 0.00374 0.00313 2.10984 A2 2.09904 -0.00049 0.00000 -0.00327 -0.00293 2.09611 A3 2.06224 -0.00044 0.00000 -0.00013 0.00014 2.06239 A4 2.11290 0.00030 0.00000 0.00050 0.00070 2.11360 A5 2.12703 -0.00009 0.00000 -0.00362 -0.00413 2.12290 A6 1.98428 -0.00014 0.00000 -0.00100 -0.00084 1.98343 A7 2.11518 -0.00048 0.00000 -0.00220 -0.00248 2.11270 A8 2.11349 0.00084 0.00000 -0.00707 -0.00696 2.10653 A9 1.99339 -0.00020 0.00000 -0.00068 -0.00098 1.99241 A10 2.10028 -0.00026 0.00000 0.01496 0.01469 2.11497 A11 2.12222 -0.00026 0.00000 -0.03024 -0.02993 2.09229 A12 1.97450 0.00068 0.00000 0.02496 0.02481 1.99931 A13 2.10447 0.00046 0.00000 0.00135 0.00146 2.10594 A14 2.10677 0.00116 0.00000 0.01873 0.01854 2.12532 A15 1.98905 -0.00116 0.00000 -0.01466 -0.01461 1.97444 A16 2.10178 0.00064 0.00000 0.00907 0.00839 2.11017 A17 2.06655 -0.00046 0.00000 -0.00438 -0.00403 2.06253 A18 2.09843 -0.00009 0.00000 -0.00368 -0.00340 2.09503 A19 1.36893 0.00175 0.00000 0.03535 0.03488 1.40381 A20 1.34163 0.00242 0.00000 0.05868 0.05858 1.40022 A21 1.41475 0.00071 0.00000 -0.01544 -0.01493 1.39982 A22 1.45227 0.00133 0.00000 -0.02161 -0.02090 1.43137 D1 2.95348 0.00054 0.00000 0.00392 0.00390 2.95738 D2 -0.57321 0.00073 0.00000 -0.00924 -0.00943 -0.58264 D3 0.00177 0.00001 0.00000 0.00180 0.00175 0.00352 D4 2.75827 0.00020 0.00000 -0.01136 -0.01159 2.74668 D5 -0.03603 0.00034 0.00000 0.03520 0.03493 -0.00110 D6 -2.98433 -0.00013 0.00000 0.02977 0.02961 -2.95472 D7 2.91960 0.00085 0.00000 0.03693 0.03670 2.95630 D8 -0.02870 0.00038 0.00000 0.03150 0.03139 0.00268 D9 2.11075 0.00008 0.00000 0.01086 0.01085 2.12159 D10 -1.38992 0.00034 0.00000 -0.00105 -0.00119 -1.39111 D11 -0.01934 0.00062 0.00000 0.02682 0.02687 0.00753 D12 2.65831 0.00120 0.00000 0.05792 0.05798 2.71630 D13 -2.77114 0.00019 0.00000 0.05742 0.05758 -2.71357 D14 -0.09349 0.00077 0.00000 0.08851 0.08869 -0.00480 D15 -1.58823 0.00049 0.00000 0.01368 0.01358 -1.57465 D16 1.91780 0.00016 0.00000 0.04248 0.04250 1.96031 D17 1.56726 -0.00040 0.00000 0.00845 0.00877 1.57603 D18 -2.00774 -0.00007 0.00000 0.03632 0.03663 -1.97111 D19 -2.96943 0.00000 0.00000 -0.00504 -0.00493 -2.97436 D20 -0.02467 0.00044 0.00000 0.00045 0.00045 -0.02423 D21 0.62393 -0.00090 0.00000 -0.01534 -0.01555 0.60838 D22 -2.71450 -0.00046 0.00000 -0.00985 -0.01017 -2.72467 D23 -2.19910 0.00207 0.00000 0.04036 0.04069 -2.15841 D24 1.36638 0.00087 0.00000 0.02748 0.02764 1.39403 D25 0.91343 0.00043 0.00000 -0.06789 -0.06825 0.84518 D26 -0.84536 0.00101 0.00000 -0.02117 -0.02110 -0.86646 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.125989 0.001800 NO RMS Displacement 0.036547 0.001200 NO Predicted change in Energy=-2.841063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403568 -0.030115 -0.327724 2 6 0 -1.003738 1.010058 0.480039 3 6 0 0.998894 1.249811 -0.228606 4 6 0 1.651859 0.034313 -0.213451 5 6 0 0.372543 -1.459766 0.510438 6 6 0 -0.717460 -1.264470 -0.313072 7 1 0 -2.141149 0.139395 -1.112479 8 1 0 -1.411979 2.003444 0.354587 9 1 0 0.626027 1.671505 -1.152644 10 1 0 1.814548 -0.526251 -1.125873 11 1 0 0.988498 -2.344804 0.410675 12 1 0 -0.953000 -1.993336 -1.088307 13 1 0 0.433556 -1.006609 1.494944 14 1 0 2.347516 -0.195961 0.587567 15 1 0 1.168958 1.978475 0.554213 16 1 0 -0.576508 0.836280 1.461222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376337 0.000000 3 C 2.723943 2.137801 0.000000 4 C 3.058243 2.912937 1.379865 0.000000 5 C 2.429194 2.827561 2.877553 2.095934 0.000000 6 C 1.412300 2.425789 3.045425 2.703781 1.380005 7 H 1.090229 2.141931 3.445885 3.899513 3.392612 8 H 2.144990 1.081303 2.592371 3.686088 3.899055 9 H 2.774034 2.399854 1.081990 2.148211 3.554567 10 H 3.352531 3.589141 2.150530 1.083150 2.372412 11 H 3.409545 3.902424 3.651034 2.547505 1.082888 12 H 2.153076 3.388607 3.881622 3.414971 2.144236 13 H 2.765987 2.676339 2.895111 2.342306 1.085508 14 H 3.864698 3.563277 2.138966 1.085630 2.345990 15 H 3.380849 2.379904 1.082902 2.145289 3.529545 16 H 2.152905 1.084180 2.347002 2.900569 2.660172 6 7 8 9 10 6 C 0.000000 7 H 2.153318 0.000000 8 H 3.406961 2.481663 0.000000 9 H 3.336133 3.163263 2.556443 0.000000 10 H 2.759832 4.011334 4.359082 2.498686 0.000000 11 H 2.145046 4.276205 4.967162 4.325054 2.520015 12 H 1.089824 2.441480 4.273975 3.991056 3.132582 13 H 2.158762 3.839412 3.710368 3.770817 3.001094 14 H 3.368521 4.811520 4.361819 3.078845 1.824561 15 H 3.850642 4.137255 2.588766 1.817241 3.084336 16 H 2.753386 3.091551 1.812436 2.995995 3.777128 11 12 13 14 15 11 H 0.000000 12 H 2.477881 0.000000 13 H 1.809521 3.093438 0.000000 14 H 2.548676 4.114914 2.267978 0.000000 15 H 4.329424 4.793314 3.215046 2.473516 0.000000 16 H 3.697592 3.827346 2.101810 3.221600 2.274626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337344 0.555931 -0.286517 2 6 0 -0.557506 1.366922 0.506232 3 6 0 1.370937 0.845929 -0.255259 4 6 0 1.523098 -0.525518 -0.252031 5 6 0 -0.202438 -1.438253 0.511107 6 6 0 -1.161500 -0.845377 -0.284577 7 1 0 -1.978218 0.993104 -1.052520 8 1 0 -0.568471 2.441608 0.387306 9 1 0 1.158845 1.381723 -1.171033 10 1 0 1.441266 -1.100945 -1.166034 11 1 0 0.035813 -2.488645 0.399043 12 1 0 -1.671935 -1.429087 -1.050380 13 1 0 0.048599 -1.046394 1.491797 14 1 0 2.102827 -1.003506 0.531572 15 1 0 1.820771 1.453847 0.519830 16 1 0 -0.200983 1.040491 1.476686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3902139 3.8691408 2.4549016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0270257622 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.002516 0.000380 0.023997 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112971674403 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 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 -0.000227696 -0.001524513 -0.001737676 2 6 0.000335838 0.000570176 0.000789186 3 6 0.000260025 0.001701125 -0.000102607 4 6 0.001365826 -0.000244081 0.002226946 5 6 -0.001227711 -0.001624529 0.000260284 6 6 -0.000404796 0.000265140 -0.000387890 7 1 -0.000032703 -0.000124493 0.000002491 8 1 0.000084389 0.000173023 0.000149312 9 1 -0.000784692 -0.000328843 -0.000109544 10 1 -0.000238132 0.000269094 0.000037989 11 1 0.000053902 0.000052218 0.000045802 12 1 -0.000087006 -0.000040280 0.000072485 13 1 0.000289239 0.000811283 -0.000366791 14 1 0.000398605 -0.000550637 -0.001186148 15 1 -0.000430770 0.000107130 -0.000072512 16 1 0.000645683 0.000488188 0.000378675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226946 RMS 0.000730612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361018 RMS 0.000662983 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17909 0.00208 0.00489 0.01140 0.01289 Eigenvalues --- 0.01965 0.02081 0.02540 0.02587 0.02910 Eigenvalues --- 0.03139 0.03353 0.04740 0.06599 0.06868 Eigenvalues --- 0.08375 0.08587 0.08758 0.08855 0.09334 Eigenvalues --- 0.10370 0.10856 0.11314 0.11486 0.12032 Eigenvalues --- 0.13383 0.16202 0.24162 0.25596 0.26420 Eigenvalues --- 0.26883 0.26992 0.27645 0.27801 0.28025 Eigenvalues --- 0.28039 0.28870 0.31326 0.45849 0.69624 Eigenvalues --- 0.69960 0.81598 Eigenvectors required to have negative eigenvalues: A22 D12 R15 A20 D4 1 0.31363 0.30517 0.27526 0.27314 0.25221 D2 A21 A19 D13 R2 1 0.24736 0.23632 0.22878 -0.18961 0.18557 RFO step: Lambda0=1.688125020D-06 Lambda=-3.82872839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04972017 RMS(Int)= 0.00189574 Iteration 2 RMS(Cart)= 0.00246264 RMS(Int)= 0.00043345 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00043343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60090 0.00236 0.00000 0.00719 0.00690 2.60780 R2 2.66886 -0.00047 0.00000 -0.00391 -0.00404 2.66482 R3 2.06023 0.00000 0.00000 -0.00140 -0.00140 2.05883 R4 2.04337 0.00011 0.00000 -0.00053 -0.00053 2.04283 R5 2.04880 0.00083 0.00000 0.00642 0.00626 2.05507 R6 2.60757 0.00148 0.00000 0.00529 0.00540 2.61297 R7 2.04466 0.00024 0.00000 0.00480 0.00480 2.04947 R8 2.04639 -0.00048 0.00000 -0.00267 -0.00239 2.04400 R9 2.04686 -0.00021 0.00000 0.00221 0.00221 2.04907 R10 2.05154 -0.00110 0.00000 -0.01248 -0.01264 2.03890 R11 2.60783 0.00010 0.00000 -0.00013 0.00003 2.60786 R12 2.04636 -0.00002 0.00000 -0.00143 -0.00143 2.04494 R13 2.05131 0.00067 0.00000 0.00646 0.00671 2.05802 R14 2.05947 -0.00001 0.00000 -0.00041 -0.00041 2.05906 R15 4.28586 0.00085 0.00000 -0.06682 -0.06672 4.21914 R16 4.29842 -0.00029 0.00000 0.11232 0.11221 4.41063 A1 2.10984 0.00031 0.00000 -0.00825 -0.00924 2.10060 A2 2.09611 0.00001 0.00000 0.00431 0.00471 2.10081 A3 2.06239 -0.00024 0.00000 0.00581 0.00630 2.06868 A4 2.11360 -0.00027 0.00000 0.00404 0.00433 2.11793 A5 2.12290 0.00069 0.00000 -0.01522 -0.01555 2.10735 A6 1.98343 -0.00045 0.00000 0.00638 0.00650 1.98993 A7 2.11270 -0.00027 0.00000 -0.01494 -0.01528 2.09742 A8 2.10653 0.00045 0.00000 0.01824 0.01888 2.12542 A9 1.99241 0.00001 0.00000 -0.00932 -0.00960 1.98281 A10 2.11497 -0.00113 0.00000 -0.01637 -0.01643 2.09854 A11 2.09229 0.00164 0.00000 0.02844 0.02863 2.12091 A12 1.99931 -0.00035 0.00000 -0.01221 -0.01232 1.98698 A13 2.10594 -0.00007 0.00000 0.00757 0.00755 2.11349 A14 2.12532 0.00042 0.00000 0.00873 0.00802 2.13334 A15 1.97444 -0.00017 0.00000 -0.00266 -0.00274 1.97170 A16 2.11017 -0.00020 0.00000 -0.00502 -0.00552 2.10464 A17 2.06253 0.00014 0.00000 0.00418 0.00437 2.06690 A18 2.09503 0.00007 0.00000 0.00206 0.00237 2.09740 A19 1.40381 0.00204 0.00000 0.07355 0.07518 1.47899 A20 1.40022 -0.00078 0.00000 -0.02489 -0.02425 1.37596 A21 1.39982 -0.00046 0.00000 -0.06568 -0.06619 1.33363 A22 1.43137 0.00053 0.00000 -0.04926 -0.05039 1.38099 D1 2.95738 0.00048 0.00000 0.01564 0.01535 2.97273 D2 -0.58264 0.00025 0.00000 0.00258 0.00285 -0.57980 D3 0.00352 0.00003 0.00000 0.00336 0.00332 0.00684 D4 2.74668 -0.00020 0.00000 -0.00970 -0.00918 2.73750 D5 -0.00110 -0.00044 0.00000 0.00738 0.00790 0.00679 D6 -2.95472 -0.00053 0.00000 -0.00026 0.00015 -2.95456 D7 2.95630 0.00003 0.00000 0.01932 0.01958 2.97587 D8 0.00268 -0.00007 0.00000 0.01167 0.01184 0.01452 D9 2.12159 0.00095 0.00000 0.04918 0.04819 2.16979 D10 -1.39111 0.00075 0.00000 0.03697 0.03654 -1.35456 D11 0.00753 0.00036 0.00000 0.04305 0.04307 0.05060 D12 2.71630 0.00071 0.00000 0.03987 0.03978 2.75607 D13 -2.71357 -0.00018 0.00000 0.06202 0.06185 -2.65171 D14 -0.00480 0.00017 0.00000 0.05884 0.05856 0.05376 D15 -1.57465 0.00000 0.00000 0.02653 0.02644 -1.54821 D16 1.96031 -0.00043 0.00000 0.04614 0.04595 2.00625 D17 1.57603 0.00042 0.00000 0.03777 0.03773 1.61376 D18 -1.97111 0.00052 0.00000 0.03296 0.03283 -1.93828 D19 -2.97436 -0.00009 0.00000 -0.00865 -0.00862 -2.98298 D20 -0.02423 0.00002 0.00000 -0.00065 -0.00055 -0.02477 D21 0.60838 -0.00052 0.00000 -0.04486 -0.04450 0.56388 D22 -2.72467 -0.00041 0.00000 -0.03686 -0.03643 -2.76110 D23 -2.15841 0.00021 0.00000 0.02957 0.02924 -2.12917 D24 1.39403 -0.00020 0.00000 -0.00629 -0.00615 1.38787 D25 0.84518 0.00130 0.00000 -0.00902 -0.00882 0.83636 D26 -0.86646 -0.00005 0.00000 -0.08492 -0.08386 -0.95032 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.143528 0.001800 NO RMS Displacement 0.050833 0.001200 NO Predicted change in Energy=-2.034061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406442 -0.027154 -0.331106 2 6 0 -0.977611 0.997405 0.487888 3 6 0 0.987576 1.258975 -0.236229 4 6 0 1.661633 0.054115 -0.159538 5 6 0 0.356569 -1.475427 0.486085 6 6 0 -0.733499 -1.266386 -0.333981 7 1 0 -2.158862 0.158106 -1.096957 8 1 0 -1.378271 1.997099 0.394681 9 1 0 0.598044 1.606109 -1.187003 10 1 0 1.845180 -0.526945 -1.056437 11 1 0 0.966857 -2.363747 0.388879 12 1 0 -0.980819 -1.989080 -1.111020 13 1 0 0.448428 -1.001403 1.462257 14 1 0 2.347649 -0.158163 0.645716 15 1 0 1.157299 2.053104 0.478261 16 1 0 -0.538731 0.785360 1.460033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379989 0.000000 3 C 2.719274 2.110622 0.000000 4 C 3.073943 2.876555 1.382723 0.000000 5 C 2.423531 2.809793 2.897734 2.111757 0.000000 6 C 1.410162 2.420705 3.057630 2.740586 1.380020 7 H 1.089488 2.147443 3.442794 3.935194 3.391436 8 H 2.150619 1.081020 2.557363 3.650118 3.882842 9 H 2.723614 2.378754 1.084531 2.143733 3.514740 10 H 3.368819 3.560440 2.144233 1.084319 2.344131 11 H 3.407432 3.884341 3.676317 2.574787 1.082134 12 H 2.153735 3.387567 3.897397 3.473113 2.145505 13 H 2.757871 2.641631 2.878341 2.283901 1.089059 14 H 3.881307 3.523862 2.153116 1.078941 2.392711 15 H 3.399311 2.381687 1.081639 2.158031 3.618254 16 H 2.149716 1.087494 2.330500 2.828309 2.619407 6 7 8 9 10 6 C 0.000000 7 H 2.154755 0.000000 8 H 3.405439 2.493232 0.000000 9 H 3.279006 3.115341 2.561331 0.000000 10 H 2.778182 4.062423 4.343637 2.474331 0.000000 11 H 2.148939 4.282239 4.951428 4.287095 2.496844 12 H 1.089607 2.449160 4.279571 3.927335 3.182308 13 H 2.166480 3.833014 3.669818 3.720226 2.918877 14 H 3.417811 4.842063 4.311688 3.087496 1.812678 15 H 3.905620 4.131495 2.537565 1.812643 3.079794 16 H 2.732413 3.091354 1.818822 2.995444 3.706453 11 12 13 14 15 11 H 0.000000 12 H 2.486668 0.000000 13 H 1.810218 3.104836 0.000000 14 H 2.614795 4.185341 2.232674 0.000000 15 H 4.421858 4.841138 3.286451 2.516878 0.000000 16 H 3.651170 3.808316 2.041326 3.143968 2.334003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263755 0.719828 -0.268639 2 6 0 -0.360295 1.398489 0.523541 3 6 0 1.455267 0.685601 -0.282840 4 6 0 1.464435 -0.695836 -0.223940 5 6 0 -0.390884 -1.410905 0.487387 6 6 0 -1.275374 -0.690140 -0.288905 7 1 0 -1.862429 1.255714 -1.004438 8 1 0 -0.230426 2.468313 0.438605 9 1 0 1.244773 1.189875 -1.219647 10 1 0 1.307828 -1.281756 -1.122784 11 1 0 -0.291208 -2.482301 0.372544 12 1 0 -1.872390 -1.193019 -1.049122 13 1 0 -0.042164 -1.052915 1.455005 14 1 0 1.993559 -1.223730 0.554180 15 1 0 2.016524 1.289328 0.417479 16 1 0 -0.040429 0.988274 1.478555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4316710 3.8477515 2.4500362 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0753966758 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998088 -0.002851 -0.004488 0.061578 Ang= -7.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113230420681 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0054 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 -0.000433272 0.000082067 -0.000923334 2 6 0.001678907 0.000319246 0.000981314 3 6 -0.001324717 -0.000732237 -0.000945050 4 6 -0.000529964 0.000154124 -0.003934484 5 6 0.001417050 0.000685266 0.002311791 6 6 0.001169514 -0.000041765 0.000131713 7 1 0.000212762 0.000121356 -0.000080979 8 1 -0.000340229 -0.000112637 0.000254080 9 1 0.000587931 0.000301363 -0.000137216 10 1 0.000132881 0.000008719 -0.000187817 11 1 -0.000094736 0.000242102 -0.000430374 12 1 -0.000217835 -0.000216514 0.000336614 13 1 -0.002046951 -0.001619554 -0.000512552 14 1 0.000630734 0.000319429 0.001611534 15 1 -0.000491345 -0.001006521 0.001383694 16 1 -0.000350730 0.001495557 0.000141067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934484 RMS 0.001021213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892521 RMS 0.000964199 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17787 -0.00025 0.00486 0.01138 0.01275 Eigenvalues --- 0.02027 0.02081 0.02583 0.02674 0.02905 Eigenvalues --- 0.03181 0.03399 0.04734 0.06596 0.07741 Eigenvalues --- 0.08384 0.08594 0.08813 0.08897 0.09312 Eigenvalues --- 0.10381 0.10865 0.11320 0.11483 0.12039 Eigenvalues --- 0.13378 0.16191 0.24197 0.25623 0.26512 Eigenvalues --- 0.26874 0.26996 0.27713 0.27877 0.28030 Eigenvalues --- 0.28064 0.28861 0.31355 0.45963 0.69638 Eigenvalues --- 0.69962 0.81630 Eigenvectors required to have negative eigenvalues: A22 D12 R15 A20 D4 1 -0.31812 -0.30170 -0.27833 -0.27624 -0.25093 D2 A21 A19 D13 R2 1 -0.24578 -0.23001 -0.22412 0.19376 -0.18590 RFO step: Lambda0=1.177259214D-06 Lambda=-7.46094517D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.09683931 RMS(Int)= 0.00621532 Iteration 2 RMS(Cart)= 0.00681857 RMS(Int)= 0.00128093 Iteration 3 RMS(Cart)= 0.00003645 RMS(Int)= 0.00128078 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00128078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60780 0.00091 0.00000 -0.00735 -0.00718 2.60062 R2 2.66482 0.00096 0.00000 -0.00114 -0.00101 2.66381 R3 2.05883 -0.00007 0.00000 0.00251 0.00251 2.06135 R4 2.04283 0.00000 0.00000 -0.00026 -0.00026 2.04257 R5 2.05507 -0.00112 0.00000 -0.00162 -0.00160 2.05347 R6 2.61297 -0.00038 0.00000 -0.00198 -0.00212 2.61084 R7 2.04947 0.00001 0.00000 -0.00361 -0.00361 2.04586 R8 2.04400 0.00143 0.00000 -0.00468 -0.00482 2.03918 R9 2.04907 0.00017 0.00000 0.00496 0.00496 2.05403 R10 2.03890 0.00265 0.00000 -0.00360 -0.00360 2.03531 R11 2.60786 -0.00049 0.00000 0.00344 0.00341 2.61127 R12 2.04494 -0.00021 0.00000 0.00199 0.00199 2.04693 R13 2.05802 -0.00273 0.00000 0.00794 0.00783 2.06585 R14 2.05906 -0.00005 0.00000 -0.00047 -0.00047 2.05859 R15 4.21914 0.00075 0.00000 0.17551 0.17544 4.39459 R16 4.41063 -0.00114 0.00000 -0.15984 -0.15973 4.25089 A1 2.10060 -0.00004 0.00000 0.01308 0.01094 2.11154 A2 2.10081 -0.00005 0.00000 -0.00616 -0.00512 2.09569 A3 2.06868 0.00005 0.00000 -0.00673 -0.00576 2.06292 A4 2.11793 0.00008 0.00000 -0.00225 -0.00150 2.11643 A5 2.10735 0.00027 0.00000 0.01775 0.01638 2.12372 A6 1.98993 -0.00030 0.00000 -0.00330 -0.00318 1.98675 A7 2.09742 0.00026 0.00000 0.01212 0.01123 2.10865 A8 2.12542 -0.00040 0.00000 -0.00809 -0.00648 2.11894 A9 1.98281 -0.00003 0.00000 0.01504 0.01372 1.99653 A10 2.09854 0.00090 0.00000 -0.01253 -0.01358 2.08496 A11 2.12091 -0.00159 0.00000 0.01135 0.01346 2.13438 A12 1.98698 0.00069 0.00000 -0.02021 -0.02197 1.96502 A13 2.11349 0.00015 0.00000 -0.00577 -0.00484 2.10865 A14 2.13334 -0.00048 0.00000 -0.00876 -0.01106 2.12228 A15 1.97170 0.00043 0.00000 -0.00275 -0.00264 1.96906 A16 2.10464 0.00013 0.00000 0.00008 -0.00233 2.10232 A17 2.06690 -0.00002 0.00000 -0.00023 0.00081 2.06771 A18 2.09740 -0.00012 0.00000 -0.00074 0.00049 2.09789 A19 1.47899 -0.00289 0.00000 -0.09484 -0.09277 1.38622 A20 1.37596 0.00185 0.00000 -0.07374 -0.07554 1.30043 A21 1.33363 0.00194 0.00000 0.05423 0.05158 1.38521 A22 1.38099 -0.00210 0.00000 0.11326 0.11434 1.49533 D1 2.97273 -0.00025 0.00000 -0.01911 -0.02023 2.95250 D2 -0.57980 -0.00014 0.00000 0.01540 0.01470 -0.56509 D3 0.00684 -0.00003 0.00000 -0.01974 -0.02008 -0.01323 D4 2.73750 0.00008 0.00000 0.01477 0.01486 2.75236 D5 0.00679 -0.00002 0.00000 -0.04089 -0.04063 -0.03384 D6 -2.95456 0.00010 0.00000 -0.03527 -0.03440 -2.98896 D7 2.97587 -0.00025 0.00000 -0.04026 -0.04077 2.93511 D8 0.01452 -0.00013 0.00000 -0.03464 -0.03454 -0.02002 D9 2.16979 -0.00127 0.00000 -0.05735 -0.05962 2.11017 D10 -1.35456 -0.00109 0.00000 -0.02542 -0.02712 -1.38168 D11 0.05060 -0.00035 0.00000 -0.06458 -0.06465 -0.01405 D12 2.75607 -0.00017 0.00000 -0.12727 -0.12602 2.63005 D13 -2.65171 0.00011 0.00000 -0.11960 -0.12116 -2.77287 D14 0.05376 0.00028 0.00000 -0.18229 -0.18253 -0.12877 D15 -1.54821 0.00042 0.00000 -0.06582 -0.06347 -1.61168 D16 2.00625 0.00077 0.00000 -0.11732 -0.11642 1.88983 D17 1.61376 -0.00110 0.00000 -0.02934 -0.03191 1.58185 D18 -1.93828 -0.00084 0.00000 -0.08716 -0.08828 -2.02656 D19 -2.98298 0.00069 0.00000 -0.01029 -0.00918 -2.99216 D20 -0.02477 0.00058 0.00000 -0.01595 -0.01549 -0.04026 D21 0.56388 0.00030 0.00000 0.04220 0.04316 0.60703 D22 -2.76110 0.00019 0.00000 0.03653 0.03685 -2.72425 D23 -2.12917 0.00124 0.00000 -0.07610 -0.07388 -2.20305 D24 1.38787 0.00092 0.00000 -0.02696 -0.02508 1.36279 D25 0.83636 -0.00019 0.00000 0.10431 0.10165 0.93801 D26 -0.95032 0.00193 0.00000 0.11286 0.11496 -0.83536 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.296237 0.001800 NO RMS Displacement 0.096658 0.001200 NO Predicted change in Energy=-3.709929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412719 -0.044457 -0.349648 2 6 0 -1.023458 1.008653 0.446171 3 6 0 1.024729 1.254456 -0.167125 4 6 0 1.658265 0.027175 -0.202191 5 6 0 0.376298 -1.437253 0.505070 6 6 0 -0.728342 -1.276144 -0.309334 7 1 0 -2.149955 0.109951 -1.138650 8 1 0 -1.426024 2.001045 0.299856 9 1 0 0.627233 1.699437 -1.070486 10 1 0 1.746041 -0.502295 -1.147393 11 1 0 0.987810 -2.328998 0.440744 12 1 0 -0.974868 -2.031845 -1.054209 13 1 0 0.447674 -0.943498 1.477796 14 1 0 2.434439 -0.239799 0.495152 15 1 0 1.199499 1.954774 0.635023 16 1 0 -0.591625 0.850767 1.430751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376188 0.000000 3 C 2.767967 2.152120 0.000000 4 C 3.075357 2.928364 1.381600 0.000000 5 C 2.423016 2.818731 2.849142 2.070799 0.000000 6 C 1.409627 2.424495 3.081787 2.721398 1.381824 7 H 1.090817 2.142036 3.511747 3.922543 3.387862 8 H 2.146185 1.080883 2.604162 3.696087 3.887463 9 H 2.778881 2.345680 1.082623 2.147888 3.519115 10 H 3.289951 3.534478 2.137146 1.086945 2.341148 11 H 3.406815 3.896812 3.634833 2.532672 1.083187 12 H 2.153562 3.390889 3.947794 3.449476 2.147217 13 H 2.758422 2.653182 2.805309 2.286940 1.093200 14 H 3.943662 3.676695 2.158401 1.077037 2.381164 15 H 3.433684 2.423293 1.079088 2.151054 3.492907 16 H 2.155329 1.086649 2.308413 2.899450 2.651188 6 7 8 9 10 6 C 0.000000 7 H 2.151745 0.000000 8 H 3.405559 2.483870 0.000000 9 H 3.357234 3.200607 2.486900 0.000000 10 H 2.724656 3.943818 4.292230 2.470884 0.000000 11 H 2.148557 4.276509 4.959407 4.317653 2.536521 12 H 1.089358 2.444432 4.277994 4.060721 3.122747 13 H 2.165063 3.834478 3.683561 3.675744 2.961762 14 H 3.424090 4.879375 4.467964 3.078612 1.800209 15 H 3.879073 4.215226 2.647235 1.816988 3.084300 16 H 2.751425 3.095000 1.816118 2.908959 3.733937 11 12 13 14 15 11 H 0.000000 12 H 2.485014 0.000000 13 H 1.812963 3.101480 0.000000 14 H 2.541741 4.151545 2.325515 0.000000 15 H 4.293398 4.845050 3.110545 2.522062 0.000000 16 H 3.685870 3.825096 2.074065 3.349887 2.249475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373199 0.504486 -0.283310 2 6 0 -0.607752 1.357868 0.478085 3 6 0 1.368404 0.881691 -0.228800 4 6 0 1.537300 -0.488842 -0.272733 5 6 0 -0.136550 -1.420978 0.513115 6 6 0 -1.154634 -0.887788 -0.254121 7 1 0 -2.047984 0.904499 -1.041292 8 1 0 -0.649645 2.428324 0.334286 9 1 0 1.106993 1.437162 -1.120533 10 1 0 1.392695 -1.015423 -1.212547 11 1 0 0.126079 -2.468990 0.435714 12 1 0 -1.681295 -1.511378 -0.975553 13 1 0 0.146219 -0.982891 1.473951 14 1 0 2.205466 -1.007883 0.393721 15 1 0 1.811373 1.478045 0.553869 16 1 0 -0.211311 1.059920 1.444970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472095 3.8256028 2.4316885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9901619935 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997026 0.005340 -0.001525 -0.076864 Ang= 8.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113610939253 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 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 -0.000782133 -0.000146087 -0.001994470 2 6 0.002544019 0.001235121 0.003056439 3 6 -0.002089333 -0.000426563 -0.001168179 4 6 -0.001331033 -0.000946726 -0.007325249 5 6 0.001390987 0.000218501 0.005474898 6 6 0.001602958 0.000397244 -0.000499127 7 1 -0.000024941 -0.000062887 0.000187564 8 1 -0.000109547 -0.000029754 0.000359983 9 1 0.000595484 0.000268272 -0.000415699 10 1 0.000812734 0.000418932 -0.000653341 11 1 -0.000061630 0.000344740 -0.000461462 12 1 0.000099464 -0.000039676 0.000077888 13 1 -0.001238705 -0.001860718 -0.002083511 14 1 -0.000469331 -0.000307219 0.004441547 15 1 0.000333241 0.000571038 0.000921054 16 1 -0.001272234 0.000365782 0.000081663 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325249 RMS 0.001790861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004886523 RMS 0.001664552 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17811 0.00435 0.00618 0.00919 0.01283 Eigenvalues --- 0.01887 0.02054 0.02382 0.02559 0.02849 Eigenvalues --- 0.03210 0.03465 0.04859 0.06571 0.08231 Eigenvalues --- 0.08398 0.08708 0.08840 0.09305 0.09923 Eigenvalues --- 0.10482 0.10883 0.11330 0.11558 0.12200 Eigenvalues --- 0.13566 0.16216 0.24168 0.25615 0.26808 Eigenvalues --- 0.26892 0.26990 0.27733 0.27922 0.28031 Eigenvalues --- 0.28827 0.28956 0.31707 0.46045 0.69585 Eigenvalues --- 0.69978 0.81631 Eigenvectors required to have negative eigenvalues: A22 D12 R15 A20 D4 1 0.30937 0.30758 0.28410 0.26365 0.25258 D2 A21 A19 D13 R2 1 0.24585 0.24149 0.23527 -0.19182 0.18354 RFO step: Lambda0=1.984534304D-06 Lambda=-1.44710858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04414699 RMS(Int)= 0.00127180 Iteration 2 RMS(Cart)= 0.00134024 RMS(Int)= 0.00020323 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00020322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60062 0.00194 0.00000 0.00649 0.00650 2.60712 R2 2.66381 0.00150 0.00000 0.00195 0.00175 2.66556 R3 2.06135 -0.00013 0.00000 -0.00187 -0.00187 2.05948 R4 2.04257 -0.00004 0.00000 0.00154 0.00154 2.04411 R5 2.05347 -0.00280 0.00000 -0.00293 -0.00280 2.05067 R6 2.61084 0.00050 0.00000 0.00141 0.00160 2.61245 R7 2.04586 0.00024 0.00000 0.00038 0.00038 2.04624 R8 2.03918 0.00290 0.00000 0.00495 0.00496 2.04414 R9 2.05403 0.00043 0.00000 -0.00559 -0.00559 2.04844 R10 2.03531 0.00463 0.00000 0.01301 0.01320 2.04851 R11 2.61127 -0.00005 0.00000 -0.00122 -0.00142 2.60985 R12 2.04693 -0.00029 0.00000 -0.00182 -0.00182 2.04511 R13 2.06585 -0.00489 0.00000 -0.01528 -0.01527 2.05057 R14 2.05859 -0.00005 0.00000 -0.00011 -0.00011 2.05848 R15 4.39459 -0.00001 0.00000 -0.05809 -0.05824 4.33635 R16 4.25089 -0.00027 0.00000 0.06046 0.06057 4.31146 A1 2.11154 -0.00060 0.00000 -0.00168 -0.00203 2.10951 A2 2.09569 0.00024 0.00000 -0.00036 -0.00018 2.09551 A3 2.06292 0.00033 0.00000 0.00191 0.00208 2.06501 A4 2.11643 0.00038 0.00000 -0.00551 -0.00558 2.11085 A5 2.12372 0.00028 0.00000 0.00785 0.00768 2.13141 A6 1.98675 -0.00043 0.00000 -0.01005 -0.01008 1.97667 A7 2.10865 0.00057 0.00000 0.00076 0.00049 2.10915 A8 2.11894 -0.00074 0.00000 -0.01153 -0.01175 2.10719 A9 1.99653 -0.00003 0.00000 -0.00036 -0.00052 1.99601 A10 2.08496 0.00132 0.00000 0.01809 0.01781 2.10277 A11 2.13438 -0.00254 0.00000 -0.02591 -0.02591 2.10847 A12 1.96502 0.00128 0.00000 0.02418 0.02394 1.98896 A13 2.10865 0.00049 0.00000 0.00267 0.00271 2.11136 A14 2.12228 -0.00056 0.00000 0.00004 -0.00029 2.12199 A15 1.96906 0.00047 0.00000 0.00811 0.00807 1.97713 A16 2.10232 0.00004 0.00000 0.00283 0.00223 2.10455 A17 2.06771 0.00005 0.00000 -0.00083 -0.00056 2.06715 A18 2.09789 -0.00007 0.00000 -0.00075 -0.00048 2.09741 A19 1.38622 -0.00430 0.00000 0.00336 0.00304 1.38926 A20 1.30043 0.00373 0.00000 0.06919 0.06929 1.36971 A21 1.38521 0.00266 0.00000 -0.00053 0.00004 1.38525 A22 1.49533 -0.00435 0.00000 -0.05735 -0.05694 1.43839 D1 2.95250 -0.00029 0.00000 0.00899 0.00905 2.96155 D2 -0.56509 0.00037 0.00000 -0.01792 -0.01792 -0.58301 D3 -0.01323 -0.00017 0.00000 0.00968 0.00972 -0.00351 D4 2.75236 0.00048 0.00000 -0.01723 -0.01725 2.73512 D5 -0.03384 0.00043 0.00000 0.03658 0.03654 0.00270 D6 -2.98896 0.00037 0.00000 0.02917 0.02918 -2.95978 D7 2.93511 0.00031 0.00000 0.03569 0.03566 2.97077 D8 -0.02002 0.00025 0.00000 0.02828 0.02831 0.00829 D9 2.11017 -0.00177 0.00000 0.00653 0.00669 2.11686 D10 -1.38168 -0.00101 0.00000 -0.01797 -0.01785 -1.39953 D11 -0.01405 0.00027 0.00000 0.02504 0.02498 0.01093 D12 2.63005 0.00079 0.00000 0.07055 0.07041 2.70046 D13 -2.77287 0.00090 0.00000 0.05979 0.05989 -2.71298 D14 -0.12877 0.00142 0.00000 0.10530 0.10532 -0.02345 D15 -1.61168 0.00214 0.00000 0.01721 0.01679 -1.59489 D16 1.88983 0.00260 0.00000 0.04946 0.04917 1.93900 D17 1.58185 -0.00193 0.00000 -0.01458 -0.01434 1.56751 D18 -2.02656 -0.00134 0.00000 0.02773 0.02787 -1.99868 D19 -2.99216 0.00082 0.00000 0.00196 0.00207 -2.99009 D20 -0.04026 0.00089 0.00000 0.00949 0.00955 -0.03072 D21 0.60703 -0.00035 0.00000 -0.02821 -0.02822 0.57882 D22 -2.72425 -0.00028 0.00000 -0.02068 -0.02074 -2.74499 D23 -2.20305 0.00241 0.00000 0.04932 0.04970 -2.15335 D24 1.36279 0.00130 0.00000 0.02247 0.02265 1.38544 D25 0.93801 -0.00097 0.00000 -0.04333 -0.04343 0.89459 D26 -0.83536 0.00170 0.00000 -0.00715 -0.00747 -0.84283 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.122181 0.001800 NO RMS Displacement 0.044164 0.001200 NO Predicted change in Energy=-7.604889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394393 -0.034099 -0.339795 2 6 0 -1.000740 1.007398 0.474877 3 6 0 0.997682 1.252471 -0.210980 4 6 0 1.645190 0.031056 -0.217151 5 6 0 0.369126 -1.458236 0.521077 6 6 0 -0.709919 -1.267285 -0.319493 7 1 0 -2.131730 0.135027 -1.124304 8 1 0 -1.411673 1.999754 0.346679 9 1 0 0.607615 1.678694 -1.126779 10 1 0 1.780976 -0.514604 -1.143892 11 1 0 0.983989 -2.345595 0.445243 12 1 0 -0.938210 -2.000086 -1.092446 13 1 0 0.422881 -0.981077 1.494169 14 1 0 2.369784 -0.217051 0.549995 15 1 0 1.186667 1.974377 0.572115 16 1 0 -0.582247 0.841224 1.462215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379626 0.000000 3 C 2.719168 2.127004 0.000000 4 C 3.042754 2.903978 1.382447 0.000000 5 C 2.424720 2.820996 2.877312 2.095546 0.000000 6 C 1.410555 2.426887 3.045792 2.691227 1.381072 7 H 1.089828 2.144190 3.446166 3.885725 3.391172 8 H 2.146649 1.081699 2.583487 3.679414 3.893502 9 H 2.749734 2.367011 1.082823 2.149115 3.551427 10 H 3.310654 3.560175 2.146260 1.083989 2.378211 11 H 3.408226 3.896484 3.657444 2.554295 1.082226 12 H 2.153995 3.391957 3.886359 3.400829 2.146203 13 H 2.750032 2.649469 2.868217 2.333896 1.085117 14 H 3.872238 3.586830 2.149708 1.084024 2.354572 15 H 3.395207 2.393586 1.081713 2.147017 3.528996 16 H 2.161715 1.085167 2.337709 2.904844 2.660520 6 7 8 9 10 6 C 0.000000 7 H 2.153079 0.000000 8 H 3.407314 2.481830 0.000000 9 H 3.326620 3.144348 2.520254 0.000000 10 H 2.729601 3.966318 4.328603 2.487494 0.000000 11 H 2.148697 4.280733 4.962960 4.336798 2.552071 12 H 1.089298 2.446266 4.277146 3.990511 3.098915 13 H 2.157434 3.824674 3.683433 3.738701 3.003563 14 H 3.368022 4.815690 4.388049 3.083936 1.817825 15 H 3.860101 4.156057 2.608225 1.819058 3.081057 16 H 2.763439 3.096723 1.809575 2.969852 3.770264 11 12 13 14 15 11 H 0.000000 12 H 2.485702 0.000000 13 H 1.810248 3.095404 0.000000 14 H 2.542066 4.101177 2.294696 0.000000 15 H 4.326585 4.804397 3.188772 2.490505 0.000000 16 H 3.693663 3.837453 2.081366 3.265973 2.281529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309240 0.604118 -0.291176 2 6 0 -0.497305 1.385927 0.504376 3 6 0 1.402948 0.793365 -0.245329 4 6 0 1.490921 -0.586149 -0.264366 5 6 0 -0.260706 -1.425070 0.522606 6 6 0 -1.191597 -0.801509 -0.284841 7 1 0 -1.936000 1.066985 -1.053180 8 1 0 -0.468008 2.460405 0.383087 9 1 0 1.194154 1.348914 -1.151021 10 1 0 1.361625 -1.132604 -1.191567 11 1 0 -0.067397 -2.486109 0.432930 12 1 0 -1.724732 -1.370130 -1.045767 13 1 0 0.014591 -1.019276 1.490605 14 1 0 2.073079 -1.115659 0.481165 15 1 0 1.896108 1.368127 0.527033 16 1 0 -0.153543 1.055256 1.479093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919938 3.8848357 2.4656528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1113540341 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 -0.002626 0.004547 0.035476 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112920698314 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 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 -0.000471375 -0.000856536 -0.000192535 2 6 0.001718400 0.000516641 -0.000083459 3 6 -0.001555368 0.000148516 0.000153906 4 6 0.000902100 -0.001089715 0.000538410 5 6 0.000866484 0.000630570 -0.000844168 6 6 -0.001132042 0.000272143 0.000296144 7 1 0.000153698 0.000086371 -0.000156181 8 1 -0.000077783 0.000037854 0.000039322 9 1 0.000525777 0.000142684 -0.000237801 10 1 -0.000131034 -0.000054017 0.000077593 11 1 0.000047572 0.000097042 -0.000221976 12 1 -0.000183617 -0.000132721 0.000118023 13 1 0.000036760 0.000023794 0.000520435 14 1 -0.000197348 0.000220034 -0.000131099 15 1 -0.000481479 0.000286224 0.000278517 16 1 -0.000020746 -0.000328886 -0.000155130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718400 RMS 0.000535248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910624 RMS 0.000365268 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18026 0.00502 0.00801 0.01028 0.01464 Eigenvalues --- 0.01975 0.02247 0.02423 0.02785 0.02900 Eigenvalues --- 0.03192 0.03474 0.04853 0.06665 0.08223 Eigenvalues --- 0.08369 0.08751 0.08825 0.09307 0.10197 Eigenvalues --- 0.10495 0.10888 0.11332 0.11678 0.11799 Eigenvalues --- 0.13589 0.16087 0.24245 0.25645 0.26795 Eigenvalues --- 0.26893 0.27008 0.27738 0.27996 0.28032 Eigenvalues --- 0.28827 0.29002 0.31690 0.46100 0.69588 Eigenvalues --- 0.70013 0.81593 Eigenvectors required to have negative eigenvalues: A22 D12 A20 D4 A21 1 0.31764 0.29635 0.27797 0.27007 0.25630 R15 D2 A19 D13 R2 1 0.25227 0.25199 0.23850 -0.21418 0.18658 RFO step: Lambda0=1.359522180D-05 Lambda=-1.19902808D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02328999 RMS(Int)= 0.00033423 Iteration 2 RMS(Cart)= 0.00039341 RMS(Int)= 0.00007116 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60712 0.00042 0.00000 -0.00099 -0.00097 2.60614 R2 2.66556 -0.00072 0.00000 0.00138 0.00139 2.66696 R3 2.05948 0.00002 0.00000 -0.00013 -0.00013 2.05935 R4 2.04411 0.00006 0.00000 -0.00003 -0.00003 2.04408 R5 2.05067 -0.00016 0.00000 0.00044 0.00044 2.05111 R6 2.61245 0.00085 0.00000 -0.00175 -0.00176 2.61068 R7 2.04624 0.00007 0.00000 0.00056 0.00056 2.04680 R8 2.04414 0.00027 0.00000 0.00225 0.00223 2.04637 R9 2.04844 -0.00006 0.00000 -0.00089 -0.00089 2.04755 R10 2.04851 -0.00056 0.00000 -0.00212 -0.00211 2.04639 R11 2.60985 0.00051 0.00000 -0.00223 -0.00224 2.60761 R12 2.04511 -0.00004 0.00000 -0.00035 -0.00035 2.04476 R13 2.05057 0.00069 0.00000 0.00209 0.00208 2.05266 R14 2.05848 0.00004 0.00000 0.00056 0.00056 2.05904 R15 4.33635 -0.00034 0.00000 -0.04520 -0.04521 4.29114 R16 4.31146 -0.00078 0.00000 -0.00342 -0.00341 4.30805 A1 2.10951 -0.00028 0.00000 -0.00197 -0.00204 2.10747 A2 2.09551 0.00015 0.00000 0.00137 0.00140 2.09691 A3 2.06501 0.00011 0.00000 -0.00003 -0.00001 2.06500 A4 2.11085 -0.00009 0.00000 0.00079 0.00081 2.11166 A5 2.13141 -0.00015 0.00000 -0.00687 -0.00689 2.12452 A6 1.97667 0.00004 0.00000 0.00335 0.00332 1.97999 A7 2.10915 -0.00002 0.00000 -0.00233 -0.00233 2.10682 A8 2.10719 -0.00033 0.00000 0.00338 0.00344 2.11063 A9 1.99601 0.00017 0.00000 -0.00264 -0.00267 1.99334 A10 2.10277 -0.00003 0.00000 0.00262 0.00257 2.10534 A11 2.10847 0.00010 0.00000 0.00129 0.00132 2.10979 A12 1.98896 -0.00004 0.00000 0.00337 0.00326 1.99222 A13 2.11136 -0.00011 0.00000 -0.00046 -0.00041 2.11094 A14 2.12199 -0.00023 0.00000 0.00236 0.00228 2.12427 A15 1.97713 0.00021 0.00000 0.00123 0.00122 1.97835 A16 2.10455 -0.00015 0.00000 0.00211 0.00202 2.10657 A17 2.06715 0.00004 0.00000 -0.00172 -0.00168 2.06547 A18 2.09741 0.00007 0.00000 -0.00055 -0.00050 2.09692 A19 1.38926 0.00027 0.00000 0.03151 0.03163 1.42089 A20 1.36971 -0.00071 0.00000 0.01438 0.01427 1.38398 A21 1.38525 -0.00039 0.00000 0.00222 0.00201 1.38726 A22 1.43839 -0.00068 0.00000 -0.01798 -0.01792 1.42047 D1 2.96155 0.00017 0.00000 0.00595 0.00587 2.96742 D2 -0.58301 -0.00043 0.00000 -0.00151 -0.00156 -0.58458 D3 -0.00351 0.00025 0.00000 0.01012 0.01010 0.00659 D4 2.73512 -0.00035 0.00000 0.00266 0.00267 2.73778 D5 0.00270 -0.00032 0.00000 -0.00165 -0.00163 0.00107 D6 -2.95978 -0.00008 0.00000 -0.00059 -0.00053 -2.96031 D7 2.97077 -0.00039 0.00000 -0.00561 -0.00564 2.96512 D8 0.00829 -0.00016 0.00000 -0.00455 -0.00454 0.00375 D9 2.11686 0.00091 0.00000 0.02035 0.02022 2.13707 D10 -1.39953 0.00032 0.00000 0.01309 0.01298 -1.38655 D11 0.01093 -0.00034 0.00000 -0.00090 -0.00091 0.01002 D12 2.70046 -0.00029 0.00000 0.01871 0.01879 2.71924 D13 -2.71298 0.00010 0.00000 0.00417 0.00406 -2.70892 D14 -0.02345 0.00015 0.00000 0.02378 0.02376 0.00031 D15 -1.59489 0.00002 0.00000 0.01966 0.01981 -1.57508 D16 1.93900 0.00047 0.00000 0.02447 0.02452 1.96352 D17 1.56751 0.00000 0.00000 0.00699 0.00679 1.57430 D18 -1.99868 0.00005 0.00000 0.02528 0.02517 -1.97352 D19 -2.99009 0.00019 0.00000 0.01184 0.01192 -2.97818 D20 -0.03072 -0.00005 0.00000 0.01065 0.01068 -0.02004 D21 0.57882 0.00050 0.00000 0.00281 0.00290 0.58172 D22 -2.74499 0.00026 0.00000 0.00162 0.00166 -2.74334 D23 -2.15335 -0.00055 0.00000 0.00646 0.00660 -2.14675 D24 1.38544 -0.00020 0.00000 -0.00151 -0.00139 1.38405 D25 0.89459 -0.00069 0.00000 -0.02621 -0.02629 0.86829 D26 -0.84283 -0.00060 0.00000 -0.03322 -0.03317 -0.87600 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.068807 0.001800 NO RMS Displacement 0.023273 0.001200 NO Predicted change in Energy=-5.373084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399952 -0.031317 -0.333665 2 6 0 -0.993153 1.006019 0.478984 3 6 0 0.994714 1.253254 -0.223954 4 6 0 1.656821 0.040918 -0.203040 5 6 0 0.365014 -1.466144 0.509148 6 6 0 -0.720471 -1.268188 -0.319480 7 1 0 -2.140092 0.142931 -1.114313 8 1 0 -1.402780 2.000075 0.360277 9 1 0 0.613918 1.659621 -1.152938 10 1 0 1.813667 -0.518229 -1.117789 11 1 0 0.979952 -2.351851 0.418645 12 1 0 -0.959929 -1.998816 -1.091533 13 1 0 0.432542 -0.992948 1.484544 14 1 0 2.359503 -0.195083 0.586406 15 1 0 1.164240 1.993431 0.548094 16 1 0 -0.568998 0.828297 1.462144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379112 0.000000 3 C 2.719666 2.122936 0.000000 4 C 3.060415 2.901540 1.381514 0.000000 5 C 2.425731 2.820837 2.886016 2.108842 0.000000 6 C 1.411292 2.425679 3.051008 2.716401 1.379887 7 H 1.089762 2.144524 3.442755 3.906068 3.391210 8 H 2.146653 1.081681 2.578186 3.676517 3.893833 9 H 2.754298 2.381815 1.083121 2.147127 3.548929 10 H 3.343544 3.570890 2.146573 1.083519 2.375724 11 H 3.408048 3.895135 3.661957 2.563199 1.082042 12 H 2.153842 3.390673 3.892207 3.434721 2.145086 13 H 2.754751 2.653230 2.877572 2.327160 1.086219 14 H 3.873868 3.562932 2.148724 1.082905 2.366337 15 H 3.384107 2.373626 1.082894 2.149219 3.550907 16 H 2.157394 1.085401 2.338527 2.889130 2.654249 6 7 8 9 10 6 C 0.000000 7 H 2.153681 0.000000 8 H 3.407222 2.483351 0.000000 9 H 3.323750 3.144267 2.544170 0.000000 10 H 2.760723 4.008660 4.344200 2.486698 0.000000 11 H 2.147229 4.278851 4.961863 4.323860 2.533353 12 H 1.089597 2.445482 4.277266 3.983080 3.144147 13 H 2.158634 3.829194 3.686539 3.745041 2.984125 14 H 3.385029 4.822142 4.361723 3.084204 1.818417 15 H 3.865615 4.136007 2.573890 1.818733 3.083076 16 H 2.755427 3.094542 1.811731 2.988151 3.761154 11 12 13 14 15 11 H 0.000000 12 H 2.483627 0.000000 13 H 1.811744 3.096275 0.000000 14 H 2.565727 4.133710 2.270774 0.000000 15 H 4.351114 4.810250 3.214153 2.493936 0.000000 16 H 3.688018 3.829707 2.078585 3.223406 2.279724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297793 0.639600 -0.284887 2 6 0 -0.457839 1.391923 0.509115 3 6 0 1.418993 0.761596 -0.257074 4 6 0 1.492097 -0.617967 -0.250507 5 6 0 -0.301927 -1.424601 0.509778 6 6 0 -1.219846 -0.769538 -0.285461 7 1 0 -1.913284 1.123560 -1.042867 8 1 0 -0.400786 2.466373 0.398048 9 1 0 1.223168 1.300797 -1.175804 10 1 0 1.363730 -1.181908 -1.166752 11 1 0 -0.133502 -2.488281 0.404733 12 1 0 -1.775138 -1.318015 -1.045754 13 1 0 -0.006673 -1.035697 1.480061 14 1 0 2.047400 -1.141491 0.517767 15 1 0 1.915394 1.348918 0.505356 16 1 0 -0.122421 1.039663 1.479426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996901 3.8630320 2.4543336 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0347926621 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000913 0.000029 0.012119 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112867298104 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0054 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 -0.000081934 0.000064890 -0.000213296 2 6 -0.000168763 -0.000211276 0.000141958 3 6 0.000347857 0.000254234 0.000094096 4 6 0.000029537 0.000432839 -0.000259774 5 6 -0.000310640 -0.000241931 0.000299103 6 6 0.000252286 -0.000136049 0.000125401 7 1 0.000080672 0.000032603 -0.000089817 8 1 0.000067572 0.000058133 0.000030546 9 1 -0.000031187 -0.000026661 0.000008254 10 1 -0.000148329 -0.000079013 0.000042628 11 1 0.000030409 0.000055654 -0.000050973 12 1 -0.000073159 -0.000044945 0.000062076 13 1 -0.000111458 -0.000219205 -0.000115260 14 1 0.000051451 0.000029207 0.000022603 15 1 -0.000177288 -0.000139135 -0.000026194 16 1 0.000242973 0.000170654 -0.000071351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432839 RMS 0.000160658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417027 RMS 0.000151370 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16902 0.00403 0.00849 0.01053 0.01490 Eigenvalues --- 0.01981 0.02211 0.02283 0.02749 0.02996 Eigenvalues --- 0.03174 0.03472 0.04779 0.06721 0.08028 Eigenvalues --- 0.08390 0.08752 0.08839 0.09259 0.10229 Eigenvalues --- 0.10485 0.10615 0.11294 0.11347 0.11774 Eigenvalues --- 0.13562 0.15819 0.24231 0.25647 0.26796 Eigenvalues --- 0.26892 0.27007 0.27743 0.28006 0.28027 Eigenvalues --- 0.28822 0.29024 0.31678 0.46140 0.69440 Eigenvalues --- 0.70017 0.81547 Eigenvectors required to have negative eigenvalues: D12 A22 A20 D4 A19 1 -0.30840 -0.29951 -0.27956 -0.26509 -0.25443 D2 R15 A21 D13 R2 1 -0.24741 -0.24697 -0.24415 0.21117 -0.18414 RFO step: Lambda0=2.253386713D-06 Lambda=-1.10209967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451515 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60614 0.00022 0.00000 0.00121 0.00121 2.60736 R2 2.66696 0.00018 0.00000 -0.00058 -0.00058 2.66638 R3 2.05935 0.00001 0.00000 -0.00019 -0.00019 2.05917 R4 2.04408 0.00002 0.00000 0.00031 0.00031 2.04439 R5 2.05111 0.00000 0.00000 0.00042 0.00042 2.05153 R6 2.61068 -0.00014 0.00000 0.00087 0.00087 2.61155 R7 2.04680 -0.00001 0.00000 0.00047 0.00047 2.04727 R8 2.04637 -0.00026 0.00000 -0.00110 -0.00110 2.04528 R9 2.04755 -0.00002 0.00000 -0.00037 -0.00037 2.04718 R10 2.04639 0.00015 0.00000 0.00029 0.00029 2.04669 R11 2.60761 -0.00020 0.00000 0.00045 0.00045 2.60806 R12 2.04476 -0.00002 0.00000 -0.00019 -0.00019 2.04458 R13 2.05266 -0.00020 0.00000 -0.00101 -0.00100 2.05165 R14 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R15 4.29114 0.00031 0.00000 0.00005 0.00005 4.29120 R16 4.30805 -0.00001 0.00000 0.00583 0.00583 4.31389 A1 2.10747 0.00005 0.00000 -0.00095 -0.00095 2.10651 A2 2.09691 -0.00002 0.00000 0.00002 0.00002 2.09693 A3 2.06500 -0.00002 0.00000 0.00068 0.00068 2.06568 A4 2.11166 0.00001 0.00000 -0.00052 -0.00052 2.11114 A5 2.12452 0.00007 0.00000 -0.00015 -0.00016 2.12436 A6 1.97999 -0.00005 0.00000 -0.00083 -0.00083 1.97916 A7 2.10682 -0.00005 0.00000 -0.00173 -0.00173 2.10508 A8 2.11063 0.00019 0.00000 0.00104 0.00104 2.11167 A9 1.99334 -0.00007 0.00000 -0.00090 -0.00090 1.99244 A10 2.10534 0.00000 0.00000 -0.00011 -0.00012 2.10523 A11 2.10979 -0.00004 0.00000 -0.00063 -0.00063 2.10916 A12 1.99222 0.00008 0.00000 0.00205 0.00204 1.99427 A13 2.11094 0.00001 0.00000 0.00022 0.00022 2.11116 A14 2.12427 0.00011 0.00000 0.00028 0.00028 2.12455 A15 1.97835 -0.00007 0.00000 0.00049 0.00049 1.97884 A16 2.10657 -0.00001 0.00000 -0.00006 -0.00006 2.10651 A17 2.06547 -0.00001 0.00000 0.00028 0.00028 2.06575 A18 2.09692 0.00001 0.00000 0.00006 0.00006 2.09698 A19 1.42089 0.00021 0.00000 -0.00087 -0.00087 1.42002 A20 1.38398 0.00042 0.00000 0.00260 0.00260 1.38658 A21 1.38726 0.00007 0.00000 -0.00529 -0.00529 1.38198 A22 1.42047 0.00026 0.00000 -0.00341 -0.00342 1.41706 D1 2.96742 0.00009 0.00000 0.00193 0.00193 2.96934 D2 -0.58458 0.00015 0.00000 -0.00266 -0.00266 -0.58724 D3 0.00659 0.00006 0.00000 0.00351 0.00351 0.01011 D4 2.73778 0.00012 0.00000 -0.00107 -0.00107 2.73671 D5 0.00107 -0.00007 0.00000 0.00045 0.00045 0.00152 D6 -2.96031 -0.00004 0.00000 -0.00136 -0.00136 -2.96167 D7 2.96512 -0.00004 0.00000 -0.00117 -0.00117 2.96395 D8 0.00375 -0.00001 0.00000 -0.00299 -0.00299 0.00077 D9 2.13707 0.00020 0.00000 0.00624 0.00624 2.14331 D10 -1.38655 0.00027 0.00000 0.00202 0.00202 -1.38453 D11 0.01002 0.00002 0.00000 -0.00436 -0.00436 0.00566 D12 2.71924 0.00013 0.00000 -0.00033 -0.00033 2.71891 D13 -2.70892 -0.00012 0.00000 0.00026 0.00026 -2.70866 D14 0.00031 -0.00001 0.00000 0.00429 0.00429 0.00460 D15 -1.57508 0.00019 0.00000 0.00060 0.00060 -1.57448 D16 1.96352 0.00006 0.00000 0.00517 0.00517 1.96869 D17 1.57430 0.00010 0.00000 0.00213 0.00213 1.57642 D18 -1.97352 0.00020 0.00000 0.00546 0.00546 -1.96805 D19 -2.97818 0.00017 0.00000 0.00418 0.00418 -2.97400 D20 -0.02004 0.00014 0.00000 0.00605 0.00605 -0.01399 D21 0.58172 0.00004 0.00000 0.00122 0.00122 0.58293 D22 -2.74334 0.00000 0.00000 0.00309 0.00309 -2.74025 D23 -2.14675 0.00031 0.00000 0.00390 0.00390 -2.14285 D24 1.38405 0.00018 0.00000 0.00120 0.00120 1.38525 D25 0.86829 0.00038 0.00000 0.00235 0.00235 0.87064 D26 -0.87600 0.00032 0.00000 0.00305 0.00305 -0.87294 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.016623 0.001800 NO RMS Displacement 0.004516 0.001200 NO Predicted change in Energy=-4.384140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397177 -0.032490 -0.335215 2 6 0 -0.988111 1.004806 0.477439 3 6 0 0.992563 1.257299 -0.222341 4 6 0 1.652781 0.043377 -0.203513 5 6 0 0.364405 -1.469206 0.511168 6 6 0 -0.719943 -1.270221 -0.319099 7 1 0 -2.135362 0.143374 -1.117213 8 1 0 -1.397004 1.999340 0.358709 9 1 0 0.612883 1.664439 -1.151735 10 1 0 1.804871 -0.516274 -1.118522 11 1 0 0.980357 -2.354007 0.419894 12 1 0 -0.960754 -2.002011 -1.089626 13 1 0 0.431259 -0.996445 1.486228 14 1 0 2.355399 -0.194443 0.585657 15 1 0 1.165861 1.997908 0.547638 16 1 0 -0.567030 0.826524 1.462062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.717931 2.115778 0.000000 4 C 3.053742 2.891773 1.381973 0.000000 5 C 2.425632 2.819782 2.892481 2.111537 0.000000 6 C 1.410987 2.425311 3.054570 2.714538 1.380126 7 H 1.089663 2.145032 3.438828 3.898060 3.391294 8 H 2.147059 1.081845 2.568710 3.666479 3.893150 9 H 2.754380 2.377500 1.083371 2.146708 3.556223 10 H 3.331775 3.558304 2.146753 1.083321 2.374639 11 H 3.407682 3.893559 3.667990 2.566757 1.081943 12 H 2.153744 3.390779 3.897528 3.435021 2.145336 13 H 2.755003 2.652785 2.883337 2.329929 1.085687 14 H 3.867306 3.553726 2.148892 1.083060 2.365296 15 H 3.386902 2.372925 1.082313 2.149770 3.558728 16 H 2.158067 1.085623 2.335618 2.883577 2.653705 6 7 8 9 10 6 C 0.000000 7 H 2.153752 0.000000 8 H 3.407032 2.483572 0.000000 9 H 3.328954 3.141286 2.536383 0.000000 10 H 2.753579 3.995068 4.331574 2.485448 0.000000 11 H 2.147492 4.278705 4.960567 4.330469 2.534524 12 H 1.089595 2.446045 4.277709 3.990369 3.139575 13 H 2.158571 3.829443 3.686268 3.751285 2.983639 14 H 3.381362 4.814646 4.352553 3.083883 1.819583 15 H 3.871454 4.136314 2.569819 1.817926 3.083105 16 H 2.755405 3.094999 1.811559 2.987680 3.753457 11 12 13 14 15 11 H 0.000000 12 H 2.484042 0.000000 13 H 1.811506 3.095785 0.000000 14 H 2.565528 4.131675 2.270803 0.000000 15 H 4.357740 4.816894 3.222846 2.494564 0.000000 16 H 3.687316 3.829718 2.078552 3.217304 2.282810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261880 0.703419 -0.284449 2 6 0 -0.382136 1.409244 0.510274 3 6 0 1.455874 0.693352 -0.255058 4 6 0 1.455948 -0.688620 -0.253116 5 6 0 -0.376007 -1.410531 0.509361 6 6 0 -1.258328 -0.707563 -0.285682 7 1 0 -1.849876 1.220112 -1.042508 8 1 0 -0.269479 2.479655 0.401107 9 1 0 1.288606 1.243734 -1.173096 10 1 0 1.293953 -1.241707 -1.170414 11 1 0 -0.260892 -2.480904 0.401418 12 1 0 -1.843077 -1.225922 -1.045017 13 1 0 -0.061482 -1.039101 1.479840 14 1 0 1.983333 -1.242833 0.513521 15 1 0 1.985551 1.251718 0.505909 16 1 0 -0.067462 1.039442 1.481255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002357 3.8679152 2.4567504 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0587875002 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.000891 -0.000264 0.025364 Ang= -2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112862928652 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0054 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 0.000056840 -0.000327528 -0.000252495 2 6 0.000374503 0.000271528 0.000109155 3 6 -0.000623303 -0.000162058 -0.000137053 4 6 0.000108916 -0.000230223 0.000245640 5 6 0.000075413 0.000267831 -0.000101058 6 6 -0.000176161 0.000081278 0.000096334 7 1 0.000019522 0.000003365 -0.000019607 8 1 -0.000039346 0.000019530 0.000045987 9 1 0.000089094 0.000052832 -0.000041627 10 1 0.000060747 -0.000007459 -0.000014922 11 1 -0.000006654 0.000019566 -0.000016650 12 1 -0.000016844 -0.000026314 0.000016883 13 1 -0.000084898 -0.000134220 0.000067434 14 1 0.000130921 0.000091953 -0.000172579 15 1 -0.000058846 -0.000008301 0.000233747 16 1 0.000090096 0.000088220 -0.000059189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623303 RMS 0.000163261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487254 RMS 0.000128751 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18572 0.00315 0.00817 0.01040 0.01385 Eigenvalues --- 0.01792 0.02073 0.02438 0.02746 0.02992 Eigenvalues --- 0.03195 0.03569 0.04767 0.07281 0.07699 Eigenvalues --- 0.08388 0.08745 0.08847 0.09244 0.10221 Eigenvalues --- 0.10406 0.10503 0.11269 0.11337 0.12480 Eigenvalues --- 0.13560 0.15838 0.24286 0.25666 0.26798 Eigenvalues --- 0.26910 0.27013 0.27741 0.28020 0.28042 Eigenvalues --- 0.28864 0.29113 0.31870 0.46175 0.69305 Eigenvalues --- 0.70022 0.81580 Eigenvectors required to have negative eigenvalues: A22 D12 A21 D4 D2 1 0.33955 0.28620 0.27394 0.26422 0.25745 A20 R15 A19 D13 R2 1 0.25617 0.23992 0.23705 -0.21347 0.18705 RFO step: Lambda0=2.144211491D-06 Lambda=-8.07169404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568552 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 0.00028 0.00000 0.00024 0.00024 2.60760 R2 2.66638 -0.00021 0.00000 0.00020 0.00020 2.66658 R3 2.05917 0.00000 0.00000 -0.00005 -0.00005 2.05911 R4 2.04439 0.00003 0.00000 0.00028 0.00028 2.04467 R5 2.05153 -0.00003 0.00000 0.00029 0.00029 2.05182 R6 2.61155 0.00020 0.00000 -0.00053 -0.00053 2.61102 R7 2.04727 0.00002 0.00000 0.00000 0.00000 2.04728 R8 2.04528 0.00027 0.00000 0.00120 0.00120 2.04648 R9 2.04718 0.00002 0.00000 -0.00013 -0.00013 2.04704 R10 2.04669 -0.00011 0.00000 -0.00163 -0.00163 2.04505 R11 2.60806 -0.00002 0.00000 -0.00119 -0.00119 2.60687 R12 2.04458 -0.00002 0.00000 -0.00002 -0.00002 2.04456 R13 2.05165 -0.00002 0.00000 -0.00081 -0.00081 2.05084 R14 2.05904 0.00001 0.00000 0.00025 0.00025 2.05929 R15 4.29120 0.00002 0.00000 0.00647 0.00647 4.29767 R16 4.31389 -0.00041 0.00000 -0.00336 -0.00336 4.31053 A1 2.10651 -0.00006 0.00000 0.00014 0.00015 2.10666 A2 2.09693 0.00004 0.00000 -0.00007 -0.00007 2.09687 A3 2.06568 0.00002 0.00000 -0.00025 -0.00025 2.06543 A4 2.11114 0.00003 0.00000 -0.00012 -0.00012 2.11101 A5 2.12436 -0.00001 0.00000 0.00074 0.00074 2.12510 A6 1.97916 -0.00003 0.00000 -0.00133 -0.00133 1.97782 A7 2.10508 0.00006 0.00000 0.00028 0.00028 2.10536 A8 2.11167 -0.00021 0.00000 -0.00256 -0.00256 2.10911 A9 1.99244 0.00008 0.00000 0.00024 0.00024 1.99268 A10 2.10523 0.00000 0.00000 0.00137 0.00137 2.10659 A11 2.10916 0.00006 0.00000 0.00125 0.00125 2.11041 A12 1.99427 -0.00007 0.00000 -0.00040 -0.00041 1.99385 A13 2.11116 -0.00003 0.00000 -0.00007 -0.00008 2.11109 A14 2.12455 0.00006 0.00000 0.00282 0.00282 2.12737 A15 1.97884 -0.00003 0.00000 -0.00056 -0.00057 1.97827 A16 2.10651 -0.00007 0.00000 0.00102 0.00102 2.10752 A17 2.06575 0.00004 0.00000 -0.00049 -0.00049 2.06526 A18 2.09698 0.00002 0.00000 -0.00034 -0.00034 2.09664 A19 1.42002 -0.00022 0.00000 0.00648 0.00648 1.42649 A20 1.38658 -0.00034 0.00000 0.00120 0.00119 1.38777 A21 1.38198 -0.00017 0.00000 0.00035 0.00034 1.38232 A22 1.41706 -0.00049 0.00000 -0.00418 -0.00417 1.41289 D1 2.96934 0.00003 0.00000 0.00527 0.00527 2.97461 D2 -0.58724 -0.00002 0.00000 0.00289 0.00289 -0.58435 D3 0.01011 0.00002 0.00000 0.00640 0.00639 0.01650 D4 2.73671 -0.00004 0.00000 0.00402 0.00401 2.74073 D5 0.00152 -0.00009 0.00000 -0.00048 -0.00048 0.00104 D6 -2.96167 -0.00003 0.00000 -0.00160 -0.00160 -2.96327 D7 2.96395 -0.00007 0.00000 -0.00156 -0.00157 2.96239 D8 0.00077 -0.00001 0.00000 -0.00269 -0.00269 -0.00193 D9 2.14331 0.00000 0.00000 0.00088 0.00088 2.14419 D10 -1.38453 -0.00004 0.00000 -0.00111 -0.00111 -1.38564 D11 0.00566 -0.00008 0.00000 -0.00503 -0.00503 0.00062 D12 2.71891 -0.00012 0.00000 0.00093 0.00094 2.71986 D13 -2.70866 0.00011 0.00000 0.00049 0.00048 -2.70818 D14 0.00460 0.00006 0.00000 0.00645 0.00646 0.01106 D15 -1.57448 -0.00016 0.00000 -0.00028 -0.00026 -1.57474 D16 1.96869 0.00002 0.00000 0.00485 0.00486 1.97355 D17 1.57642 -0.00001 0.00000 0.00164 0.00163 1.57805 D18 -1.96805 -0.00004 0.00000 0.00763 0.00762 -1.96043 D19 -2.97400 0.00006 0.00000 0.00612 0.00612 -2.96787 D20 -0.01399 0.00000 0.00000 0.00725 0.00726 -0.00674 D21 0.58293 0.00007 0.00000 -0.00008 -0.00008 0.58285 D22 -2.74025 0.00001 0.00000 0.00106 0.00105 -2.73920 D23 -2.14285 0.00001 0.00000 0.00614 0.00615 -2.13670 D24 1.38525 0.00002 0.00000 0.00034 0.00035 1.38559 D25 0.87064 -0.00020 0.00000 -0.00804 -0.00805 0.86259 D26 -0.87294 -0.00002 0.00000 -0.00472 -0.00472 -0.87766 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.015197 0.001800 NO RMS Displacement 0.005685 0.001200 NO Predicted change in Energy=-2.964807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396382 -0.030630 -0.334772 2 6 0 -0.986309 1.005330 0.479292 3 6 0 0.988984 1.255800 -0.225918 4 6 0 1.656392 0.046244 -0.201147 5 6 0 0.361660 -1.472592 0.510766 6 6 0 -0.721442 -1.269743 -0.319147 7 1 0 -2.132620 0.147515 -1.118049 8 1 0 -1.396994 1.999695 0.364045 9 1 0 0.610218 1.658214 -1.157742 10 1 0 1.811967 -0.518306 -1.112469 11 1 0 0.978610 -2.356180 0.414703 12 1 0 -0.964327 -2.000676 -1.090022 13 1 0 0.432198 -1.002801 1.486524 14 1 0 2.356501 -0.186401 0.590606 15 1 0 1.160554 2.000415 0.541473 16 1 0 -0.564012 0.826085 1.463389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379881 0.000000 3 C 2.712327 2.112306 0.000000 4 C 3.056663 2.892527 1.381692 0.000000 5 C 2.425881 2.821012 2.894886 2.118965 0.000000 6 C 1.411094 2.425616 3.051657 2.720265 1.379497 7 H 1.089635 2.145081 3.430540 3.899689 3.391050 8 H 2.147223 1.081991 2.567941 3.668593 3.895018 9 H 2.748802 2.378032 1.083373 2.146625 3.556353 10 H 3.337086 3.561674 2.147261 1.083249 2.376750 11 H 3.407415 3.894204 3.668365 2.571051 1.081934 12 H 2.153638 3.391062 3.894449 3.442114 2.144676 13 H 2.757887 2.656928 2.888554 2.333962 1.085257 14 H 3.868425 3.550632 2.148664 1.082196 2.374879 15 H 3.380957 2.367083 1.082948 2.148517 3.563840 16 H 2.158746 1.085777 2.334568 2.882538 2.654860 6 7 8 9 10 6 C 0.000000 7 H 2.153668 0.000000 8 H 3.407689 2.483610 0.000000 9 H 3.324077 3.131604 2.541918 0.000000 10 H 2.759017 4.000389 4.337955 2.486662 0.000000 11 H 2.146871 4.277565 4.961824 4.327083 2.530715 12 H 1.089727 2.445489 4.278373 3.983874 3.147337 13 H 2.159303 3.832143 3.690647 3.755640 2.982157 14 H 3.387478 4.814894 4.349605 3.083639 1.818555 15 H 3.869950 4.127015 2.563695 1.818600 3.082827 16 H 2.755851 3.095935 1.811014 2.990248 3.753360 11 12 13 14 15 11 H 0.000000 12 H 2.483059 0.000000 13 H 1.810801 3.095905 0.000000 14 H 2.576327 4.140531 2.274228 0.000000 15 H 4.362235 4.815146 3.231552 2.492964 0.000000 16 H 3.688663 3.830240 2.082737 3.211896 2.281032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257120 0.709780 -0.284500 2 6 0 -0.374650 1.409981 0.512392 3 6 0 1.454984 0.687786 -0.257485 4 6 0 1.457978 -0.693885 -0.250451 5 6 0 -0.385999 -1.411005 0.508167 6 6 0 -1.262034 -0.701304 -0.286755 7 1 0 -1.839813 1.230282 -1.044008 8 1 0 -0.259097 2.480638 0.407292 9 1 0 1.288929 1.234692 -1.177820 10 1 0 1.295030 -1.251927 -1.164490 11 1 0 -0.273894 -2.481149 0.395000 12 1 0 -1.849896 -1.215185 -1.046920 13 1 0 -0.068673 -1.045669 1.479566 14 1 0 1.983038 -1.244874 0.518881 15 1 0 1.986861 1.248026 0.501471 16 1 0 -0.061442 1.037053 1.482823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972591 3.8662615 2.4558015 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0422371852 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000262 0.000229 0.002144 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112864478131 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0054 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 -0.000004342 0.000217289 0.000128559 2 6 -0.000235018 -0.000185145 0.000042979 3 6 0.000579441 0.000186206 -0.000010720 4 6 -0.000417776 0.000176726 -0.000233884 5 6 0.000099575 -0.000135720 -0.000130441 6 6 0.000071242 -0.000235087 0.000143361 7 1 -0.000045408 -0.000010707 0.000024448 8 1 0.000076205 0.000007186 -0.000066012 9 1 -0.000041655 -0.000003932 -0.000004931 10 1 -0.000018150 0.000011689 0.000009161 11 1 -0.000070575 -0.000060379 0.000059316 12 1 0.000049976 0.000035620 -0.000046656 13 1 -0.000073608 0.000106907 -0.000000600 14 1 0.000121603 -0.000096472 0.000157271 15 1 -0.000141926 -0.000026255 0.000055381 16 1 0.000050415 0.000012074 -0.000127233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579441 RMS 0.000148199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519158 RMS 0.000131234 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16972 0.00213 0.00727 0.01026 0.01246 Eigenvalues --- 0.01754 0.02132 0.02448 0.02722 0.03018 Eigenvalues --- 0.03217 0.03680 0.04768 0.07472 0.07663 Eigenvalues --- 0.08422 0.08770 0.08888 0.09267 0.10245 Eigenvalues --- 0.10396 0.10505 0.11284 0.11342 0.12784 Eigenvalues --- 0.13565 0.15868 0.24301 0.25678 0.26800 Eigenvalues --- 0.26922 0.27011 0.27750 0.28020 0.28070 Eigenvalues --- 0.28883 0.29201 0.32131 0.46191 0.69287 Eigenvalues --- 0.70031 0.81561 Eigenvectors required to have negative eigenvalues: D12 A22 A19 D4 A20 1 -0.30717 -0.28991 -0.27266 -0.26639 -0.26083 D2 A21 R15 D13 R2 1 -0.26035 -0.25486 -0.24970 0.19750 -0.18201 RFO step: Lambda0=1.325863702D-06 Lambda=-1.07665074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846885 RMS(Int)= 0.00004842 Iteration 2 RMS(Cart)= 0.00005260 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60760 -0.00009 0.00000 -0.00071 -0.00071 2.60689 R2 2.66658 0.00020 0.00000 0.00008 0.00008 2.66666 R3 2.05911 0.00001 0.00000 0.00014 0.00014 2.05925 R4 2.04467 -0.00002 0.00000 -0.00016 -0.00016 2.04451 R5 2.05182 -0.00007 0.00000 -0.00061 -0.00062 2.05120 R6 2.61102 -0.00015 0.00000 -0.00009 -0.00009 2.61093 R7 2.04728 0.00002 0.00000 -0.00035 -0.00035 2.04692 R8 2.04648 -0.00014 0.00000 -0.00015 -0.00015 2.04633 R9 2.04704 -0.00002 0.00000 0.00047 0.00047 2.04751 R10 2.04505 0.00028 0.00000 0.00071 0.00070 2.04576 R11 2.60687 -0.00012 0.00000 0.00060 0.00060 2.60748 R12 2.04456 0.00000 0.00000 0.00018 0.00018 2.04474 R13 2.05084 0.00004 0.00000 0.00069 0.00068 2.05152 R14 2.05929 0.00000 0.00000 -0.00014 -0.00014 2.05914 R15 4.29767 0.00004 0.00000 0.00431 0.00431 4.30198 R16 4.31053 0.00014 0.00000 -0.01470 -0.01470 4.29582 A1 2.10666 0.00010 0.00000 0.00051 0.00050 2.10716 A2 2.09687 -0.00005 0.00000 -0.00010 -0.00010 2.09677 A3 2.06543 -0.00004 0.00000 -0.00008 -0.00008 2.06534 A4 2.11101 0.00000 0.00000 0.00034 0.00035 2.11136 A5 2.12510 -0.00008 0.00000 0.00108 0.00106 2.12616 A6 1.97782 0.00008 0.00000 0.00063 0.00063 1.97845 A7 2.10536 -0.00005 0.00000 0.00116 0.00115 2.10651 A8 2.10911 0.00021 0.00000 0.00047 0.00048 2.10959 A9 1.99268 -0.00008 0.00000 0.00129 0.00127 1.99395 A10 2.10659 0.00003 0.00000 -0.00147 -0.00149 2.10511 A11 2.11041 -0.00011 0.00000 0.00032 0.00033 2.11074 A12 1.99385 0.00005 0.00000 -0.00160 -0.00161 1.99224 A13 2.11109 0.00003 0.00000 -0.00037 -0.00037 2.11072 A14 2.12737 -0.00009 0.00000 -0.00164 -0.00165 2.12572 A15 1.97827 0.00003 0.00000 -0.00040 -0.00041 1.97787 A16 2.10752 0.00002 0.00000 -0.00061 -0.00061 2.10691 A17 2.06526 -0.00001 0.00000 0.00024 0.00025 2.06550 A18 2.09664 -0.00001 0.00000 0.00017 0.00017 2.09681 A19 1.42649 0.00019 0.00000 -0.00853 -0.00852 1.41797 A20 1.38777 0.00035 0.00000 -0.00387 -0.00389 1.38388 A21 1.38232 0.00012 0.00000 0.00644 0.00642 1.38873 A22 1.41289 0.00052 0.00000 0.00993 0.00994 1.42283 D1 2.97461 0.00001 0.00000 -0.00502 -0.00503 2.96958 D2 -0.58435 0.00003 0.00000 0.00103 0.00102 -0.58333 D3 0.01650 -0.00002 0.00000 -0.00708 -0.00709 0.00942 D4 2.74073 0.00000 0.00000 -0.00104 -0.00104 2.73969 D5 0.00104 0.00002 0.00000 -0.00275 -0.00275 -0.00171 D6 -2.96327 0.00003 0.00000 -0.00151 -0.00151 -2.96478 D7 2.96239 0.00004 0.00000 -0.00073 -0.00073 2.96165 D8 -0.00193 0.00005 0.00000 0.00051 0.00051 -0.00142 D9 2.14419 0.00016 0.00000 -0.00565 -0.00567 2.13853 D10 -1.38564 0.00016 0.00000 -0.00010 -0.00012 -1.38575 D11 0.00062 0.00009 0.00000 0.00008 0.00008 0.00071 D12 2.71986 0.00003 0.00000 -0.00794 -0.00792 2.71193 D13 -2.70818 -0.00012 0.00000 -0.00814 -0.00815 -2.71633 D14 0.01106 -0.00017 0.00000 -0.01616 -0.01616 -0.00510 D15 -1.57474 0.00022 0.00000 -0.00236 -0.00233 -1.57708 D16 1.97355 0.00003 0.00000 -0.01007 -0.01006 1.96349 D17 1.57805 0.00002 0.00000 -0.00446 -0.00448 1.57357 D18 -1.96043 -0.00003 0.00000 -0.01201 -0.01202 -1.97244 D19 -2.96787 -0.00006 0.00000 -0.00498 -0.00497 -2.97285 D20 -0.00674 -0.00008 0.00000 -0.00623 -0.00623 -0.01297 D21 0.58285 0.00003 0.00000 0.00219 0.00219 0.58504 D22 -2.73920 0.00002 0.00000 0.00094 0.00093 -2.73826 D23 -2.13670 -0.00002 0.00000 -0.00807 -0.00805 -2.14475 D24 1.38559 0.00007 0.00000 -0.00143 -0.00142 1.38417 D25 0.86259 0.00037 0.00000 0.00983 0.00980 0.87239 D26 -0.87766 0.00018 0.00000 0.00899 0.00902 -0.86865 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.025891 0.001800 NO RMS Displacement 0.008469 0.001200 NO Predicted change in Energy=-4.732806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397579 -0.032302 -0.335950 2 6 0 -0.990946 1.005842 0.476421 3 6 0 0.993162 1.255508 -0.220990 4 6 0 1.654899 0.042740 -0.205722 5 6 0 0.364232 -1.467954 0.512165 6 6 0 -0.720418 -1.270213 -0.317489 7 1 0 -2.134623 0.142428 -1.119339 8 1 0 -1.399975 2.000178 0.355946 9 1 0 0.614462 1.667110 -1.148601 10 1 0 1.805734 -0.515097 -1.122255 11 1 0 0.980144 -2.352911 0.421116 12 1 0 -0.961918 -2.003517 -1.086439 13 1 0 0.432243 -0.995397 1.487170 14 1 0 2.360902 -0.196181 0.579410 15 1 0 1.163412 1.991165 0.555174 16 1 0 -0.568735 0.830570 1.460911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379506 0.000000 3 C 2.717961 2.117876 0.000000 4 C 3.056176 2.897133 1.381642 0.000000 5 C 2.425772 2.820895 2.889691 2.112671 0.000000 6 C 1.411138 2.425675 3.053676 2.716334 1.379816 7 H 1.089708 2.144745 3.439334 3.899373 3.391078 8 H 2.147021 1.081907 2.571866 3.671415 3.894196 9 H 2.756213 2.378088 1.083186 2.147116 3.556597 10 H 3.333553 3.562364 2.146530 1.083497 2.378486 11 H 3.407629 3.894800 3.665127 2.566586 1.082029 12 H 2.153769 3.391108 3.897766 3.436649 2.145003 13 H 2.756731 2.655567 2.880801 2.332059 1.085619 14 H 3.871810 3.562351 2.149128 1.082569 2.368252 15 H 3.383370 2.370300 1.082870 2.148694 3.550498 16 H 2.158758 1.085451 2.334285 2.888407 2.655891 6 7 8 9 10 6 C 0.000000 7 H 2.153716 0.000000 8 H 3.407457 2.483427 0.000000 9 H 3.331744 3.143721 2.536247 0.000000 10 H 2.756682 3.994842 4.334542 2.486332 0.000000 11 H 2.147017 4.278024 4.961712 4.331085 2.537943 12 H 1.089652 2.445690 4.278076 3.995290 3.142702 13 H 2.158922 3.831101 3.689195 3.750924 2.987685 14 H 3.384155 4.817691 4.360977 3.083492 1.818127 15 H 3.866127 4.135077 2.571133 1.819122 3.083455 16 H 2.756628 3.095680 1.811046 2.984846 3.757881 11 12 13 14 15 11 H 0.000000 12 H 2.483224 0.000000 13 H 1.810941 3.095715 0.000000 14 H 2.565742 4.133116 2.276510 0.000000 15 H 4.350006 4.813460 3.212908 2.493802 0.000000 16 H 3.689816 3.830878 2.082499 3.227078 2.273252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274880 0.679875 -0.285978 2 6 0 -0.410646 1.404179 0.508705 3 6 0 1.442611 0.718463 -0.253288 4 6 0 1.470329 -0.662901 -0.254507 5 6 0 -0.349202 -1.416046 0.510646 6 6 0 -1.244987 -0.730946 -0.284401 7 1 0 -1.871652 1.183711 -1.045897 8 1 0 -0.318265 2.476384 0.397500 9 1 0 1.268472 1.268810 -1.169850 10 1 0 1.318818 -1.217010 -1.173186 11 1 0 -0.214118 -2.484232 0.403333 12 1 0 -1.820840 -1.261448 -1.042228 13 1 0 -0.041204 -1.039197 1.481053 14 1 0 2.010015 -1.209390 0.508412 15 1 0 1.956591 1.283833 0.514036 16 1 0 -0.087165 1.042794 1.479768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985860 3.8653235 2.4551179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0404046399 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000573 -0.000049 -0.011459 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861339011 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.000046352 0.000062938 0.000051489 2 6 -0.000033833 0.000003637 -0.000021410 3 6 0.000206198 0.000111379 0.000130910 4 6 -0.000066448 0.000140072 -0.000261482 5 6 -0.000043674 -0.000185031 0.000027711 6 6 0.000051488 -0.000087596 0.000084207 7 1 0.000017982 -0.000000574 -0.000021568 8 1 -0.000012788 -0.000013090 0.000010177 9 1 -0.000025662 -0.000017255 -0.000000743 10 1 -0.000070279 -0.000039379 0.000042469 11 1 -0.000004321 0.000006998 -0.000018605 12 1 0.000025113 0.000018729 -0.000025008 13 1 -0.000039439 0.000038493 -0.000043105 14 1 0.000018119 -0.000017962 0.000154386 15 1 -0.000015892 0.000017287 -0.000076990 16 1 0.000039788 -0.000038647 -0.000032439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261482 RMS 0.000076602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163869 RMS 0.000062945 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17166 0.00525 0.00997 0.01096 0.01462 Eigenvalues --- 0.01766 0.02164 0.02483 0.02776 0.03088 Eigenvalues --- 0.03219 0.03690 0.04773 0.07551 0.07709 Eigenvalues --- 0.08432 0.08767 0.08860 0.09320 0.10290 Eigenvalues --- 0.10399 0.10497 0.11269 0.11344 0.13022 Eigenvalues --- 0.13600 0.15959 0.24314 0.25712 0.26804 Eigenvalues --- 0.26928 0.27023 0.27759 0.28021 0.28112 Eigenvalues --- 0.28897 0.29308 0.32296 0.46216 0.69304 Eigenvalues --- 0.70034 0.81585 Eigenvectors required to have negative eigenvalues: D12 A22 A19 D4 A21 1 -0.30249 -0.29937 -0.26861 -0.26739 -0.26578 D2 A20 R15 D13 R2 1 -0.26041 -0.25544 -0.24830 0.20135 -0.18247 RFO step: Lambda0=3.258268517D-07 Lambda=-2.88337330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268898 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60689 0.00002 0.00000 0.00053 0.00053 2.60742 R2 2.66666 0.00009 0.00000 -0.00007 -0.00007 2.66660 R3 2.05925 0.00000 0.00000 -0.00007 -0.00007 2.05918 R4 2.04451 -0.00001 0.00000 0.00003 0.00003 2.04454 R5 2.05120 -0.00001 0.00000 0.00022 0.00022 2.05143 R6 2.61093 -0.00004 0.00000 0.00024 0.00024 2.61117 R7 2.04692 0.00000 0.00000 0.00031 0.00031 2.04724 R8 2.04633 -0.00012 0.00000 -0.00014 -0.00014 2.04619 R9 2.04751 -0.00003 0.00000 -0.00035 -0.00035 2.04716 R10 2.04576 0.00016 0.00000 0.00048 0.00048 2.04624 R11 2.60748 -0.00009 0.00000 -0.00007 -0.00007 2.60740 R12 2.04474 -0.00001 0.00000 -0.00022 -0.00022 2.04452 R13 2.05152 0.00001 0.00000 -0.00016 -0.00016 2.05136 R14 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 R15 4.30198 0.00004 0.00000 -0.00251 -0.00251 4.29947 R16 4.29582 0.00008 0.00000 0.00498 0.00498 4.30080 A1 2.10716 0.00005 0.00000 -0.00039 -0.00039 2.10677 A2 2.09677 -0.00002 0.00000 0.00008 0.00008 2.09684 A3 2.06534 -0.00003 0.00000 0.00017 0.00017 2.06551 A4 2.11136 -0.00001 0.00000 -0.00037 -0.00037 2.11099 A5 2.12616 -0.00003 0.00000 -0.00128 -0.00129 2.12487 A6 1.97845 0.00003 0.00000 0.00019 0.00018 1.97864 A7 2.10651 -0.00003 0.00000 -0.00091 -0.00091 2.10560 A8 2.10959 0.00011 0.00000 0.00064 0.00064 2.11023 A9 1.99395 -0.00004 0.00000 -0.00087 -0.00087 1.99307 A10 2.10511 0.00004 0.00000 0.00061 0.00061 2.10571 A11 2.11074 -0.00008 0.00000 -0.00060 -0.00060 2.11014 A12 1.99224 0.00006 0.00000 0.00117 0.00117 1.99341 A13 2.11072 0.00002 0.00000 0.00037 0.00037 2.11109 A14 2.12572 -0.00006 0.00000 -0.00058 -0.00058 2.12514 A15 1.97787 0.00004 0.00000 0.00084 0.00084 1.97871 A16 2.10691 0.00000 0.00000 -0.00008 -0.00008 2.10683 A17 2.06550 0.00000 0.00000 0.00003 0.00003 2.06554 A18 2.09681 0.00000 0.00000 0.00007 0.00007 2.09688 A19 1.41797 0.00009 0.00000 0.00214 0.00215 1.42012 A20 1.38388 0.00013 0.00000 0.00192 0.00192 1.38579 A21 1.38873 -0.00002 0.00000 -0.00355 -0.00355 1.38519 A22 1.42283 0.00016 0.00000 -0.00326 -0.00326 1.41957 D1 2.96958 0.00005 0.00000 0.00243 0.00243 2.97201 D2 -0.58333 0.00004 0.00000 -0.00182 -0.00182 -0.58515 D3 0.00942 0.00005 0.00000 0.00336 0.00336 0.01278 D4 2.73969 0.00004 0.00000 -0.00088 -0.00088 2.73881 D5 -0.00171 0.00002 0.00000 0.00198 0.00198 0.00027 D6 -2.96478 0.00003 0.00000 0.00183 0.00183 -2.96295 D7 2.96165 0.00002 0.00000 0.00105 0.00105 2.96271 D8 -0.00142 0.00003 0.00000 0.00090 0.00090 -0.00051 D9 2.13853 0.00008 0.00000 0.00455 0.00455 2.14308 D10 -1.38575 0.00007 0.00000 0.00051 0.00051 -1.38524 D11 0.00071 0.00002 0.00000 -0.00142 -0.00142 -0.00071 D12 2.71193 0.00008 0.00000 0.00207 0.00207 2.71401 D13 -2.71633 -0.00005 0.00000 0.00195 0.00195 -2.71438 D14 -0.00510 0.00001 0.00000 0.00544 0.00544 0.00034 D15 -1.57708 0.00011 0.00000 0.00183 0.00183 -1.57524 D16 1.96349 0.00004 0.00000 0.00504 0.00504 1.96853 D17 1.57357 0.00006 0.00000 0.00161 0.00161 1.57517 D18 -1.97244 0.00012 0.00000 0.00479 0.00479 -1.96765 D19 -2.97285 0.00003 0.00000 0.00104 0.00104 -2.97181 D20 -0.01297 0.00001 0.00000 0.00119 0.00119 -0.01178 D21 0.58504 0.00000 0.00000 -0.00097 -0.00097 0.58407 D22 -2.73826 -0.00002 0.00000 -0.00082 -0.00082 -2.73909 D23 -2.14475 0.00006 0.00000 0.00281 0.00281 -2.14194 D24 1.38417 0.00003 0.00000 0.00101 0.00101 1.38518 D25 0.87239 0.00016 0.00000 -0.00082 -0.00083 0.87157 D26 -0.86865 0.00007 0.00000 -0.00223 -0.00222 -0.87087 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008109 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-1.278824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396849 -0.032600 -0.335709 2 6 0 -0.987789 1.005273 0.476263 3 6 0 0.992050 1.257319 -0.221818 4 6 0 1.654060 0.044578 -0.204711 5 6 0 0.363403 -1.470161 0.512070 6 6 0 -0.720711 -1.271038 -0.317891 7 1 0 -2.134164 0.143078 -1.118577 8 1 0 -1.397760 1.999454 0.357573 9 1 0 0.614321 1.667133 -1.150809 10 1 0 1.804883 -0.515208 -1.119837 11 1 0 0.979422 -2.354831 0.420355 12 1 0 -0.962573 -2.003667 -1.087395 13 1 0 0.431194 -0.997384 1.486889 14 1 0 2.358095 -0.193614 0.582756 15 1 0 1.163389 1.995456 0.551645 16 1 0 -0.565974 0.828182 1.460727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379786 0.000000 3 C 2.717297 2.114381 0.000000 4 C 3.054696 2.892409 1.381771 0.000000 5 C 2.425654 2.820421 2.893603 2.115184 0.000000 6 C 1.411102 2.425614 3.055384 2.717204 1.379779 7 H 1.089669 2.145011 3.437866 3.898140 3.391075 8 H 2.147065 1.081924 2.568589 3.667603 3.894072 9 H 2.756499 2.377431 1.083352 2.146822 3.559599 10 H 3.331495 3.557866 2.146855 1.083311 2.377587 11 H 3.407500 3.894014 3.668811 2.569632 1.081911 12 H 2.153771 3.391074 3.899205 3.438198 2.145024 13 H 2.755796 2.654338 2.884082 2.332938 1.085535 14 H 3.868994 3.555786 2.149099 1.082823 2.369255 15 H 3.384558 2.369327 1.082797 2.149130 3.556972 16 H 2.158351 1.085568 2.332929 2.883795 2.654444 6 7 8 9 10 6 C 0.000000 7 H 2.153757 0.000000 8 H 3.407458 2.483434 0.000000 9 H 3.333004 3.142921 2.536557 0.000000 10 H 2.755544 3.993674 4.331649 2.486164 0.000000 11 H 2.147107 4.278116 4.961324 4.333365 2.537280 12 H 1.089668 2.445835 4.278119 3.995671 3.142510 13 H 2.158472 3.830165 3.688016 3.753750 2.985722 14 H 3.383942 4.815422 4.355078 3.083566 1.818870 15 H 3.869873 4.134586 2.568494 1.818687 3.083634 16 H 2.755749 3.095383 1.811268 2.986144 3.752995 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 H 1.811273 3.095501 0.000000 14 H 2.568652 4.134312 2.275182 0.000000 15 H 4.356154 4.816550 3.219920 2.494057 0.000000 16 H 3.688115 3.830089 2.080317 3.219485 2.275886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257666 0.710179 -0.285009 2 6 0 -0.374072 1.411356 0.509612 3 6 0 1.459341 0.685756 -0.253740 4 6 0 1.453951 -0.696004 -0.254188 5 6 0 -0.385133 -1.409043 0.509587 6 6 0 -1.263073 -0.700913 -0.285122 7 1 0 -1.841948 1.229838 -1.043920 8 1 0 -0.256647 2.481394 0.401027 9 1 0 1.298379 1.238841 -1.171258 10 1 0 1.288043 -1.247301 -1.171853 11 1 0 -0.275726 -2.479894 0.400767 12 1 0 -1.851701 -1.215978 -1.043806 13 1 0 -0.068066 -1.040197 1.480054 14 1 0 1.979070 -1.254414 0.510622 15 1 0 1.989023 1.239623 0.511191 16 1 0 -0.060515 1.040107 1.480340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994651 3.8655193 2.4553604 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443618370 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.000430 -0.000067 0.012049 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860278111 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0054 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 0.000035142 -0.000011885 -0.000049255 2 6 -0.000033389 0.000011817 0.000037335 3 6 -0.000035855 -0.000027027 -0.000011522 4 6 0.000004971 -0.000014789 0.000032351 5 6 -0.000028021 0.000011714 -0.000022325 6 6 -0.000010426 -0.000003710 0.000031468 7 1 0.000002313 -0.000004472 0.000000184 8 1 0.000019301 0.000011308 -0.000005727 9 1 -0.000019011 -0.000007294 0.000007803 10 1 0.000005465 -0.000006068 0.000002049 11 1 0.000013887 0.000013729 -0.000004391 12 1 0.000012305 0.000011553 -0.000012407 13 1 0.000012305 0.000004122 0.000005598 14 1 -0.000005884 0.000003709 -0.000019218 15 1 -0.000003246 -0.000010599 0.000010607 16 1 0.000030143 0.000017892 -0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049255 RMS 0.000018515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113852 RMS 0.000027719 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17269 0.00509 0.00999 0.01108 0.01538 Eigenvalues --- 0.01777 0.02241 0.02481 0.02739 0.03102 Eigenvalues --- 0.03221 0.03808 0.04759 0.07534 0.07798 Eigenvalues --- 0.08452 0.08793 0.08888 0.09360 0.10291 Eigenvalues --- 0.10473 0.10502 0.11258 0.11345 0.13248 Eigenvalues --- 0.13650 0.16084 0.24352 0.25748 0.26801 Eigenvalues --- 0.26934 0.27030 0.27770 0.28022 0.28153 Eigenvalues --- 0.28918 0.29430 0.32669 0.46338 0.69315 Eigenvalues --- 0.70039 0.81664 Eigenvectors required to have negative eigenvalues: A22 D12 A21 A19 D4 1 0.30309 0.30091 0.27279 0.26955 0.26640 D2 A20 R15 D13 R2 1 0.26276 0.25034 0.24444 -0.19445 0.18237 RFO step: Lambda0=3.574490458D-08 Lambda=-1.97309105D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037117 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 0.00002 0.00000 -0.00001 -0.00001 2.60741 R2 2.66660 -0.00002 0.00000 -0.00001 -0.00001 2.66659 R3 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R4 2.04454 0.00000 0.00000 0.00002 0.00002 2.04456 R5 2.05143 0.00001 0.00000 0.00000 0.00000 2.05142 R6 2.61117 0.00001 0.00000 -0.00001 -0.00001 2.61115 R7 2.04724 0.00000 0.00000 -0.00003 -0.00003 2.04720 R8 2.04619 0.00003 0.00000 0.00000 0.00000 2.04619 R9 2.04716 0.00000 0.00000 0.00002 0.00002 2.04718 R10 2.04624 -0.00002 0.00000 -0.00007 -0.00007 2.04617 R11 2.60740 -0.00002 0.00000 -0.00004 -0.00004 2.60736 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R13 2.05136 0.00001 0.00000 0.00004 0.00004 2.05140 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 4.29947 -0.00003 0.00000 -0.00006 -0.00006 4.29941 R16 4.30080 -0.00005 0.00000 -0.00001 -0.00001 4.30080 A1 2.10677 -0.00002 0.00000 0.00007 0.00007 2.10684 A2 2.09684 0.00001 0.00000 -0.00001 -0.00001 2.09684 A3 2.06551 0.00000 0.00000 -0.00004 -0.00004 2.06547 A4 2.11099 0.00001 0.00000 0.00008 0.00008 2.11106 A5 2.12487 0.00002 0.00000 0.00039 0.00039 2.12527 A6 1.97864 -0.00002 0.00000 -0.00017 -0.00017 1.97847 A7 2.10560 0.00001 0.00000 0.00011 0.00011 2.10571 A8 2.11023 -0.00003 0.00000 -0.00023 -0.00023 2.10999 A9 1.99307 0.00001 0.00000 0.00015 0.00015 1.99323 A10 2.10571 0.00000 0.00000 0.00002 0.00002 2.10574 A11 2.11014 0.00001 0.00000 -0.00003 -0.00003 2.11011 A12 1.99341 -0.00001 0.00000 -0.00001 -0.00001 1.99340 A13 2.11109 0.00000 0.00000 0.00005 0.00005 2.11114 A14 2.12514 0.00002 0.00000 0.00022 0.00022 2.12535 A15 1.97871 -0.00001 0.00000 -0.00015 -0.00015 1.97856 A16 2.10683 -0.00001 0.00000 0.00003 0.00003 2.10686 A17 2.06554 0.00000 0.00000 -0.00005 -0.00005 2.06549 A18 2.09688 0.00001 0.00000 -0.00004 -0.00004 2.09684 A19 1.42012 -0.00009 0.00000 0.00008 0.00008 1.42020 A20 1.38579 -0.00008 0.00000 -0.00024 -0.00024 1.38555 A21 1.38519 -0.00005 0.00000 0.00019 0.00019 1.38538 A22 1.41957 -0.00011 0.00000 0.00006 0.00006 1.41963 D1 2.97201 -0.00002 0.00000 -0.00036 -0.00036 2.97165 D2 -0.58515 0.00002 0.00000 0.00047 0.00047 -0.58467 D3 0.01278 -0.00002 0.00000 -0.00052 -0.00052 0.01226 D4 2.73881 0.00002 0.00000 0.00031 0.00031 2.73912 D5 0.00027 -0.00001 0.00000 -0.00051 -0.00051 -0.00024 D6 -2.96295 0.00001 0.00000 -0.00017 -0.00017 -2.96312 D7 2.96271 -0.00001 0.00000 -0.00035 -0.00035 2.96236 D8 -0.00051 0.00001 0.00000 -0.00001 -0.00001 -0.00053 D9 2.14308 -0.00005 0.00000 -0.00075 -0.00075 2.14232 D10 -1.38524 0.00000 0.00000 0.00007 0.00007 -1.38518 D11 -0.00071 0.00000 0.00000 0.00011 0.00011 -0.00061 D12 2.71401 0.00000 0.00000 0.00006 0.00006 2.71407 D13 -2.71438 0.00001 0.00000 -0.00002 -0.00002 -2.71439 D14 0.00034 0.00001 0.00000 -0.00006 -0.00006 0.00028 D15 -1.57524 -0.00004 0.00000 -0.00043 -0.00043 -1.57567 D16 1.96853 -0.00003 0.00000 -0.00054 -0.00054 1.96799 D17 1.57517 0.00001 0.00000 -0.00005 -0.00005 1.57512 D18 -1.96765 0.00001 0.00000 -0.00009 -0.00009 -1.96774 D19 -2.97181 0.00002 0.00000 0.00026 0.00026 -2.97155 D20 -0.01178 0.00000 0.00000 -0.00009 -0.00009 -0.01186 D21 0.58407 -0.00001 0.00000 -0.00003 -0.00003 0.58404 D22 -2.73909 -0.00003 0.00000 -0.00037 -0.00037 -2.73946 D23 -2.14194 0.00001 0.00000 0.00007 0.00007 -2.14188 D24 1.38518 -0.00002 0.00000 -0.00024 -0.00024 1.38495 D25 0.87157 -0.00004 0.00000 -0.00028 -0.00028 0.87128 D26 -0.87087 -0.00001 0.00000 0.00028 0.00028 -0.87059 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-8.078142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0834 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,14) 2.2752 -DE/DX = 0.0 ! ! R16 R(15,16) 2.2759 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.7088 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1403 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3452 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.9506 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.7462 -DE/DX = 0.0 ! ! A6 A(8,2,16) 113.3674 -DE/DX = 0.0 ! ! A7 A(4,3,9) 120.642 -DE/DX = 0.0 ! ! A8 A(4,3,15) 120.9072 -DE/DX = 0.0 ! ! A9 A(9,3,15) 114.1947 -DE/DX = 0.0 ! ! A10 A(3,4,10) 120.6484 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9021 -DE/DX = 0.0 ! ! A12 A(10,4,14) 114.2138 -DE/DX = 0.0 ! ! A13 A(6,5,11) 120.9564 -DE/DX = 0.0 ! ! A14 A(6,5,13) 121.7613 -DE/DX = 0.0 ! ! A15 A(11,5,13) 113.3716 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.3465 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1422 -DE/DX = 0.0 ! ! A19 A(5,13,14) 81.3668 -DE/DX = -0.0001 ! ! A20 A(4,14,13) 79.4001 -DE/DX = -0.0001 ! ! A21 A(3,15,16) 79.3655 -DE/DX = 0.0 ! ! A22 A(2,16,15) 81.3354 -DE/DX = -0.0001 ! ! D1 D(6,1,2,8) 170.2836 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -33.5265 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.7321 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) 156.922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0155 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.7646 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 169.7507 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0294 -DE/DX = 0.0 ! ! D9 D(1,2,16,15) 122.7893 -DE/DX = 0.0 ! ! D10 D(8,2,16,15) -79.3685 -DE/DX = 0.0 ! ! D11 D(9,3,4,10) -0.0408 -DE/DX = 0.0 ! ! D12 D(9,3,4,14) 155.5012 -DE/DX = 0.0 ! ! D13 D(15,3,4,10) -155.5223 -DE/DX = 0.0 ! ! D14 D(15,3,4,14) 0.0197 -DE/DX = 0.0 ! ! D15 D(4,3,15,16) -90.2549 -DE/DX = 0.0 ! ! D16 D(9,3,15,16) 112.7884 -DE/DX = 0.0 ! ! D17 D(3,4,14,13) 90.2507 -DE/DX = 0.0 ! ! D18 D(10,4,14,13) -112.7382 -DE/DX = 0.0 ! ! D19 D(11,5,6,1) -170.2721 -DE/DX = 0.0 ! ! D20 D(11,5,6,12) -0.6749 -DE/DX = 0.0 ! ! D21 D(13,5,6,1) 33.4648 -DE/DX = 0.0 ! ! D22 D(13,5,6,12) -156.9381 -DE/DX = 0.0 ! ! D23 D(6,5,13,14) -122.7244 -DE/DX = 0.0 ! ! D24 D(11,5,13,14) 79.3651 -DE/DX = 0.0 ! ! D25 D(5,13,14,4) 49.9372 -DE/DX = 0.0 ! ! D26 D(3,15,16,2) -49.8971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396849 -0.032600 -0.335709 2 6 0 -0.987789 1.005273 0.476263 3 6 0 0.992050 1.257319 -0.221818 4 6 0 1.654060 0.044578 -0.204711 5 6 0 0.363403 -1.470161 0.512070 6 6 0 -0.720711 -1.271038 -0.317891 7 1 0 -2.134164 0.143078 -1.118577 8 1 0 -1.397760 1.999454 0.357573 9 1 0 0.614321 1.667133 -1.150809 10 1 0 1.804883 -0.515208 -1.119837 11 1 0 0.979422 -2.354831 0.420355 12 1 0 -0.962573 -2.003667 -1.087395 13 1 0 0.431194 -0.997384 1.486889 14 1 0 2.358095 -0.193614 0.582756 15 1 0 1.163389 1.995456 0.551645 16 1 0 -0.565974 0.828182 1.460727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379786 0.000000 3 C 2.717297 2.114381 0.000000 4 C 3.054696 2.892409 1.381771 0.000000 5 C 2.425654 2.820421 2.893603 2.115184 0.000000 6 C 1.411102 2.425614 3.055384 2.717204 1.379779 7 H 1.089669 2.145011 3.437866 3.898140 3.391075 8 H 2.147065 1.081924 2.568589 3.667603 3.894072 9 H 2.756499 2.377431 1.083352 2.146822 3.559599 10 H 3.331495 3.557866 2.146855 1.083311 2.377587 11 H 3.407500 3.894014 3.668811 2.569632 1.081911 12 H 2.153771 3.391074 3.899205 3.438198 2.145024 13 H 2.755796 2.654338 2.884082 2.332938 1.085535 14 H 3.868994 3.555786 2.149099 1.082823 2.369255 15 H 3.384558 2.369327 1.082797 2.149130 3.556972 16 H 2.158351 1.085568 2.332929 2.883795 2.654444 6 7 8 9 10 6 C 0.000000 7 H 2.153757 0.000000 8 H 3.407458 2.483434 0.000000 9 H 3.333004 3.142921 2.536557 0.000000 10 H 2.755544 3.993674 4.331649 2.486164 0.000000 11 H 2.147107 4.278116 4.961324 4.333365 2.537280 12 H 1.089668 2.445835 4.278119 3.995671 3.142510 13 H 2.158472 3.830165 3.688016 3.753750 2.985722 14 H 3.383942 4.815422 4.355078 3.083566 1.818870 15 H 3.869873 4.134586 2.568494 1.818687 3.083634 16 H 2.755749 3.095383 1.811268 2.986144 3.752995 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 H 1.811273 3.095501 0.000000 14 H 2.568652 4.134312 2.275182 0.000000 15 H 4.356154 4.816550 3.219920 2.494057 0.000000 16 H 3.688115 3.830089 2.080317 3.219485 2.275886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257666 0.710179 -0.285009 2 6 0 -0.374072 1.411356 0.509612 3 6 0 1.459341 0.685756 -0.253740 4 6 0 1.453951 -0.696004 -0.254188 5 6 0 -0.385133 -1.409043 0.509587 6 6 0 -1.263073 -0.700913 -0.285122 7 1 0 -1.841948 1.229838 -1.043920 8 1 0 -0.256647 2.481394 0.401027 9 1 0 1.298379 1.238841 -1.171258 10 1 0 1.288043 -1.247301 -1.171853 11 1 0 -0.275726 -2.479894 0.400767 12 1 0 -1.851701 -1.215978 -1.043806 13 1 0 -0.068066 -1.040197 1.480054 14 1 0 1.979070 -1.254414 0.510622 15 1 0 1.989023 1.239623 0.511191 16 1 0 -0.060515 1.040107 1.480340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994651 3.8655193 2.4553604 ********************************************************************** 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) Virtual (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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.42083 -0.30371 0.28805 -0.26968 0.18308 2 1PX 0.08894 0.01617 0.08389 0.15070 -0.01548 3 1PY -0.06886 0.06952 0.20430 0.20335 0.12116 4 1PZ 0.05900 -0.01156 0.06470 0.17737 0.00875 5 2 C 1S 0.34945 -0.08887 0.47064 0.36860 0.04128 6 1PX -0.04190 0.11799 -0.05615 0.05876 -0.16485 7 1PY -0.09829 0.03934 0.01136 0.08472 -0.02249 8 1PZ -0.05782 0.03538 -0.05753 0.12106 -0.05062 9 3 C 1S 0.27697 0.50635 0.11886 -0.12791 -0.40901 10 1PX -0.04616 0.04426 -0.03256 -0.05709 -0.03810 11 1PY -0.06266 -0.14412 0.08537 0.08337 -0.27834 12 1PZ 0.01253 -0.00515 0.01095 0.06220 0.00313 13 4 C 1S 0.27695 0.50611 -0.11975 -0.12805 0.40905 14 1PX -0.04566 0.04541 0.03306 -0.05768 0.03580 15 1PY 0.06302 0.14394 0.08488 -0.08287 -0.27856 16 1PZ 0.01258 -0.00507 -0.01090 0.06216 -0.00327 17 5 C 1S 0.34932 -0.08968 -0.47053 0.36871 -0.04127 18 1PX -0.04114 0.11767 0.05602 0.05816 0.16467 19 1PY 0.09863 -0.04025 0.01092 -0.08517 -0.02363 20 1PZ -0.05782 0.03551 0.05753 0.12101 0.05070 21 6 C 1S 0.42080 -0.30416 -0.28766 -0.26964 -0.18321 22 1PX 0.08942 0.01551 -0.08233 0.14916 0.01658 23 1PY 0.06819 -0.06932 0.20503 -0.20456 0.12105 24 1PZ 0.05901 -0.01168 -0.06469 0.17734 -0.00865 25 7 H 1S 0.13874 -0.12349 0.13529 -0.18307 0.11901 26 8 H 1S 0.12148 -0.01610 0.22683 0.21648 -0.00739 27 9 H 1S 0.11887 0.19676 0.08185 -0.05937 -0.27197 28 10 H 1S 0.11889 0.19658 -0.08221 -0.05945 0.27197 29 11 H 1S 0.12142 -0.01649 -0.22679 0.21653 0.00731 30 12 H 1S 0.13872 -0.12370 -0.13512 -0.18306 -0.11916 31 13 H 1S 0.16153 -0.00789 -0.17525 0.23631 0.03403 32 14 H 1S 0.11318 0.21061 -0.07951 -0.01905 0.28971 33 15 H 1S 0.11317 0.21078 0.07909 -0.01902 -0.28974 34 16 H 1S 0.16157 -0.00762 0.17525 0.23627 -0.03389 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 1 1 C 1S 0.28067 0.00138 0.02504 -0.01993 -0.01966 2 1PX -0.06988 -0.12916 -0.20778 -0.18777 -0.13975 3 1PY 0.16692 0.29777 -0.03720 -0.28531 0.05582 4 1PZ -0.11747 -0.23157 -0.13219 -0.16004 -0.07033 5 2 C 1S -0.23979 0.06015 -0.00921 -0.00421 0.02884 6 1PX -0.15029 -0.01420 0.08344 0.24100 0.00976 7 1PY -0.11852 0.34634 0.09834 0.04740 0.04785 8 1PZ -0.25304 -0.15528 0.15889 0.30682 0.14808 9 3 C 1S 0.14377 0.01024 -0.00307 -0.02076 0.02214 10 1PX 0.03232 0.00601 0.20026 -0.10898 -0.11797 11 1PY 0.09353 0.09562 0.04371 0.19132 -0.56090 12 1PZ -0.04970 -0.13617 0.42625 -0.22197 -0.03001 13 4 C 1S -0.14377 0.01046 -0.00299 -0.02074 0.02202 14 1PX -0.03139 0.00532 0.19999 -0.11052 -0.11343 15 1PY 0.09375 -0.09571 -0.04558 -0.19032 0.56185 16 1PZ 0.04971 -0.13624 0.42625 -0.22214 -0.02979 17 5 C 1S 0.23981 0.06009 -0.00928 -0.00420 0.02865 18 1PX 0.14948 -0.01687 0.08276 0.24068 0.00967 19 1PY -0.11982 -0.34616 -0.09899 -0.04899 -0.05013 20 1PZ 0.25298 -0.15536 0.15877 0.30692 0.14770 21 6 C 1S -0.28059 0.00141 0.02503 -0.01985 -0.01990 22 1PX 0.07113 -0.13149 -0.20751 -0.18552 -0.14092 23 1PY 0.16638 -0.29675 0.03882 0.28675 -0.05478 24 1PZ 0.11732 -0.23161 -0.13225 -0.16000 -0.07119 25 7 H 1S 0.25971 0.24392 0.13823 0.04723 0.10191 26 8 H 1S -0.18736 0.26319 0.05768 0.03538 0.03308 27 9 H 1S 0.12472 0.11900 -0.24212 0.19872 -0.17007 28 10 H 1S -0.12471 0.11914 -0.24212 0.19878 -0.17005 29 11 H 1S 0.18747 0.26312 0.05765 0.03516 0.03463 30 12 H 1S -0.25959 0.24396 0.13829 0.04728 0.10255 31 13 H 1S 0.24390 -0.14807 0.10460 0.23695 0.10492 32 14 H 1S -0.07761 -0.02106 0.28223 -0.07455 -0.25523 33 15 H 1S 0.07768 -0.02121 0.28212 -0.07452 -0.25518 34 16 H 1S -0.24392 -0.14803 0.10466 0.23679 0.10569 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06373 -0.02306 0.06556 0.04697 -0.02024 2 1PX -0.14307 0.28364 -0.25138 -0.04407 0.14717 3 1PY 0.00486 -0.18612 0.02653 -0.38686 0.00459 4 1PZ -0.20143 -0.27642 -0.20645 0.19840 0.13772 5 2 C 1S -0.05067 0.00712 -0.05269 0.00569 0.01052 6 1PX 0.08933 0.31333 0.11353 -0.07307 -0.10587 7 1PY 0.48440 0.04525 -0.01186 0.33023 0.05754 8 1PZ -0.11733 -0.22610 0.29499 -0.03699 -0.23677 9 3 C 1S -0.02230 -0.00998 -0.00107 0.00351 0.00035 10 1PX -0.00056 -0.30337 0.11928 0.16805 0.15861 11 1PY -0.00477 -0.03308 -0.00242 -0.10932 0.00012 12 1PZ -0.04541 0.18970 0.26971 -0.04963 0.37582 13 4 C 1S 0.02239 -0.01006 0.00112 0.00363 -0.00032 14 1PX -0.00004 -0.30309 -0.11892 0.16911 -0.15829 15 1PY -0.00227 0.03536 -0.00124 0.10799 0.00183 16 1PZ 0.04549 0.18910 -0.26997 -0.04901 -0.37582 17 5 C 1S 0.05080 0.00708 0.05268 0.00574 -0.01050 18 1PX -0.08559 0.31254 -0.11412 -0.07570 0.10601 19 1PY 0.48500 -0.04782 -0.01093 -0.32954 0.05619 20 1PZ 0.11787 -0.22634 -0.29451 -0.03743 0.23678 21 6 C 1S 0.06363 -0.02304 -0.06553 0.04694 0.02031 22 1PX 0.14258 0.28533 0.25111 -0.04074 -0.14732 23 1PY 0.00326 0.18393 0.02426 0.38716 0.00616 24 1PZ 0.20114 -0.27607 0.20675 0.19864 -0.13724 25 7 H 1S 0.12717 -0.05433 0.27266 -0.22233 -0.16205 26 8 H 1S 0.34738 0.08499 -0.05384 0.26968 0.06273 27 9 H 1S 0.02402 -0.09194 -0.19973 -0.03108 -0.27951 28 10 H 1S -0.02491 -0.09140 0.19984 -0.03150 0.27939 29 11 H 1S -0.34732 0.08516 0.05374 0.26962 -0.06234 30 12 H 1S -0.12669 -0.05473 -0.27253 -0.22259 0.16174 31 13 H 1S 0.18689 -0.09135 -0.20036 -0.15858 0.18436 32 14 H 1S 0.03440 -0.02522 -0.20545 -0.00861 -0.28238 33 15 H 1S -0.03548 -0.02488 0.20541 -0.00905 0.28241 34 16 H 1S -0.18651 -0.09120 0.20058 -0.15829 -0.18464 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.00063 -0.00644 0.00430 -0.01682 -0.05367 2 1PX -0.19757 0.34679 -0.22964 0.34276 0.30367 3 1PY 0.03549 -0.02404 0.04821 -0.01048 -0.00407 4 1PZ 0.24657 -0.30311 0.20987 -0.29194 -0.29864 5 2 C 1S -0.05655 0.04594 0.08140 0.01847 -0.04945 6 1PX -0.46624 0.04673 0.47923 -0.02862 -0.34782 7 1PY 0.16078 -0.04240 -0.14642 -0.00680 0.09958 8 1PZ 0.26525 0.03592 -0.28357 0.02054 0.18000 9 3 C 1S 0.02365 -0.07578 -0.04512 -0.07033 0.05859 10 1PX 0.22990 0.47127 0.21221 0.48753 -0.34850 11 1PY 0.01918 -0.10236 -0.04276 -0.07232 0.05770 12 1PZ -0.11346 -0.18287 -0.09006 -0.19715 0.14644 13 4 C 1S -0.02742 -0.07440 -0.04562 0.06990 -0.05840 14 1PX -0.20595 0.48305 0.21614 -0.48679 0.34856 15 1PY 0.02610 0.09755 0.04154 -0.06826 0.05496 16 1PZ 0.10424 -0.18842 -0.09159 0.19665 -0.14637 17 5 C 1S 0.05864 0.04296 0.08137 -0.01793 0.04923 18 1PX 0.46952 0.02360 0.48036 0.03181 0.34806 19 1PY 0.15916 0.03416 0.14287 -0.00607 0.09677 20 1PZ -0.26336 0.04918 -0.28370 -0.02251 -0.17983 21 6 C 1S 0.00036 -0.00631 0.00416 0.01671 0.05359 22 1PX 0.21519 0.33638 -0.22801 -0.34434 -0.30354 23 1PY 0.03494 0.01960 -0.04642 -0.00807 -0.00166 24 1PZ -0.26167 -0.29024 0.20828 0.29335 0.29858 25 7 H 1S -0.05359 0.00801 0.03354 0.01112 0.00097 26 8 H 1S 0.04114 -0.00971 -0.00716 0.00190 -0.02124 27 9 H 1S 0.07504 -0.02537 -0.04288 0.03119 -0.00196 28 10 H 1S -0.07621 -0.02158 -0.04260 -0.03138 0.00196 29 11 H 1S -0.04153 -0.00775 -0.00711 -0.00182 0.02123 30 12 H 1S 0.05393 0.00531 0.03362 -0.01081 -0.00096 31 13 H 1S 0.00910 0.09686 -0.01180 -0.07280 -0.01736 32 14 H 1S -0.05248 -0.00882 -0.04841 -0.04319 -0.00075 33 15 H 1S 0.05191 -0.01137 -0.04868 0.04291 0.00082 34 16 H 1S -0.00414 0.09726 -0.01233 0.07276 0.01740 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21630 1 1 C 1S -0.14335 0.07226 0.00668 0.02381 -0.24105 2 1PX 0.05951 0.29701 0.00648 0.00104 -0.07234 3 1PY 0.56904 0.06096 -0.03678 0.01769 -0.15033 4 1PZ 0.04753 0.29508 -0.00627 0.00460 -0.06927 5 2 C 1S -0.03957 -0.14398 0.02885 -0.01894 0.14468 6 1PX 0.13103 0.22057 -0.00091 0.00928 -0.11044 7 1PY 0.22545 0.08838 0.00261 0.03981 -0.40348 8 1PZ 0.02722 0.31198 0.00516 -0.01846 0.08067 9 3 C 1S -0.01087 0.00307 -0.20555 -0.02207 0.01601 10 1PX 0.00035 -0.01140 0.06826 -0.17311 -0.00046 11 1PY 0.02361 0.00198 0.62688 -0.02916 0.01646 12 1PZ -0.00048 -0.00453 -0.03136 -0.39913 -0.04764 13 4 C 1S 0.01091 0.00312 0.20486 -0.02779 0.01637 14 1PX -0.00013 -0.01145 -0.06800 -0.17111 -0.00044 15 1PY 0.02359 -0.00174 0.62801 0.01348 -0.01593 16 1PZ 0.00050 -0.00455 0.02078 -0.39950 -0.04757 17 5 C 1S 0.03954 -0.14401 -0.02949 -0.01831 0.14581 18 1PX -0.12910 0.21993 0.00122 0.00905 -0.10831 19 1PY 0.22636 -0.09028 0.00129 -0.03994 0.40455 20 1PZ -0.02699 0.31185 -0.00586 -0.01811 0.07914 21 6 C 1S 0.14343 0.07213 -0.00589 0.02423 -0.24296 22 1PX -0.05491 0.29655 -0.00675 0.00127 -0.07211 23 1PY 0.56944 -0.06360 -0.03730 -0.01669 0.15109 24 1PZ -0.04731 0.29511 0.00640 0.00452 -0.06997 25 7 H 1S -0.11066 0.31071 0.01411 -0.02090 0.16589 26 8 H 1S -0.24691 0.04558 -0.02703 -0.02787 0.29869 27 9 H 1S -0.00331 -0.00747 -0.17164 -0.36356 -0.06324 28 10 H 1S 0.00327 -0.00747 0.16163 -0.36784 -0.06321 29 11 H 1S 0.24687 0.04539 0.02610 -0.02847 0.29796 30 12 H 1S 0.11081 0.31067 -0.01484 -0.02055 0.16651 31 13 H 1S -0.07519 -0.20579 0.02020 0.03823 -0.28562 32 14 H 1S 0.00904 0.00541 0.17102 0.41004 0.02784 33 15 H 1S -0.00911 0.00532 -0.15973 0.41474 0.02794 34 16 H 1S 0.07503 -0.20596 -0.01882 0.03889 -0.28637 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23495 0.23826 1 1 C 1S 0.35288 0.34017 -0.00616 -0.07354 0.15109 2 1PX 0.24894 -0.13184 -0.05857 0.04257 0.07764 3 1PY 0.03039 -0.05483 -0.03305 -0.00493 -0.28497 4 1PZ 0.17393 -0.15555 -0.08070 0.07038 0.10168 5 2 C 1S -0.21354 -0.16684 0.39979 -0.00834 0.18654 6 1PX 0.23241 -0.01883 0.04617 0.01080 0.05203 7 1PY 0.03882 0.11616 0.14247 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0.06491 14 1PX -0.00359 -0.16566 -0.04519 -0.01040 15 1PY 0.03321 0.01581 0.27277 -0.01631 16 1PZ 0.00749 -0.44932 0.06361 0.00113 17 5 C 1S 0.09255 0.00487 0.10141 -0.31186 18 1PX -0.12717 -0.00289 0.04632 -0.02385 19 1PY -0.14320 0.02469 0.01029 -0.08958 20 1PZ -0.22871 0.01242 0.05643 -0.17366 21 6 C 1S -0.29780 -0.01201 0.01790 -0.06263 22 1PX 0.06913 -0.01176 -0.03809 0.19827 23 1PY 0.24345 -0.02411 -0.01398 0.05127 24 1PZ 0.12809 -0.01499 -0.02799 0.26120 25 7 H 1S 0.39657 0.00907 -0.05187 -0.28368 26 8 H 1S -0.19904 -0.02659 -0.06088 -0.10416 27 9 H 1S 0.04565 0.43931 0.35899 0.05639 28 10 H 1S 0.04553 -0.41297 0.38905 -0.05682 29 11 H 1S -0.19967 0.02204 -0.06230 0.10428 30 12 H 1S 0.39618 -0.01271 -0.05071 0.28362 31 13 H 1S 0.17208 -0.02054 -0.12753 0.38459 32 14 H 1S 0.04068 0.28266 0.32134 -0.05612 33 15 H 1S 0.04090 -0.25886 0.34104 0.05572 34 16 H 1S 0.17170 0.01128 -0.12900 -0.38430 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05271 1.00939 3 1PY 0.02921 -0.02700 0.99332 4 1PZ -0.03455 0.00511 -0.02304 1.05079 5 2 C 1S 0.29849 0.36522 0.23734 0.25152 1.12397 6 1PX -0.33510 0.19355 -0.30761 -0.62815 0.03137 7 1PY -0.25477 -0.34511 -0.06396 -0.12523 0.03035 8 1PZ -0.27032 -0.51723 -0.17875 0.07690 0.03541 9 3 C 1S -0.00180 -0.02101 0.00437 0.02367 0.01381 10 1PX 0.00223 -0.00768 -0.00042 0.01328 -0.13465 11 1PY -0.00068 -0.02383 0.00607 0.02090 0.01999 12 1PZ 0.00570 -0.00271 0.00784 0.00324 0.04809 13 4 C 1S -0.00624 -0.03931 0.00594 0.02950 -0.00427 14 1PX 0.01325 0.21629 -0.02409 -0.17285 0.03245 15 1PY 0.00006 0.02845 -0.00580 -0.02397 0.00079 16 1PZ -0.00546 -0.08624 0.01143 0.06746 -0.01397 17 5 C 1S -0.00277 0.00711 0.00746 -0.01580 -0.03377 18 1PX 0.00236 0.00219 -0.02558 0.02081 -0.04158 19 1PY -0.01313 0.01882 0.01556 -0.00122 -0.02932 20 1PZ -0.00891 0.01478 -0.00076 -0.01492 0.01856 21 6 C 1S 0.28490 -0.01840 -0.48751 0.03079 -0.00276 22 1PX -0.01474 0.36967 0.00965 -0.24243 0.00706 23 1PY 0.48762 -0.01753 -0.64803 0.01739 -0.00750 24 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0.00000 0.00000 1.02290 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02268 12 1PZ 0.00000 1.11575 13 4 C 1S 0.00000 0.00000 1.11903 14 1PX 0.00000 0.00000 0.00000 1.02271 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02282 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98534 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00968 23 1PY 0.00000 0.00000 0.99286 24 1PZ 0.00000 0.00000 0.00000 1.05063 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86536 27 9 H 1S 0.00000 0.85615 28 10 H 1S 0.00000 0.00000 0.85614 29 11 H 1S 0.00000 0.00000 0.00000 0.86533 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85082 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00939 3 1PY 0.99332 4 1PZ 1.05079 5 2 C 1S 1.12397 6 1PX 0.98508 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.11900 10 1PX 1.02290 11 1PY 1.02268 12 1PZ 1.11575 13 4 C 1S 1.11903 14 1PX 1.02271 15 1PY 1.02282 16 1PZ 1.11570 17 5 C 1S 1.12398 18 1PX 0.98534 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10057 22 1PX 1.00968 23 1PY 0.99286 24 1PZ 1.05063 25 7 H 1S 0.86249 26 8 H 1S 0.86536 27 9 H 1S 0.85615 28 10 H 1S 0.85614 29 11 H 1S 0.86533 30 12 H 1S 0.86251 31 13 H 1S 0.85078 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.85082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856143 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850780 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.850816 Mulliken charges: 1 1 C -0.154069 2 C -0.268322 3 C -0.280327 4 C -0.280258 5 C -0.268604 6 C -0.153748 7 H 0.137513 8 H 0.134642 9 H 0.143847 10 H 0.143857 11 H 0.134671 12 H 0.137492 13 H 0.149220 14 H 0.137454 15 H 0.137449 16 H 0.149184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016556 2 C 0.015504 3 C 0.000968 4 C 0.001052 5 C 0.015287 6 C -0.016256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1481 Tot= 0.5513 N-N= 1.440443618370D+02 E-N=-2.461389785277D+02 KE=-2.102697683240D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057639 -1.075184 2 O -0.952678 -0.971445 3 O -0.926198 -0.941244 4 O -0.805956 -0.818318 5 O -0.751845 -0.777576 6 O -0.656479 -0.680193 7 O -0.619259 -0.613088 8 O -0.588249 -0.586487 9 O -0.530464 -0.499583 10 O -0.512344 -0.489809 11 O -0.501737 -0.505148 12 O -0.462290 -0.453819 13 O -0.461046 -0.480583 14 O -0.440217 -0.447704 15 O -0.429248 -0.457706 16 O -0.327544 -0.360860 17 O -0.325330 -0.354742 18 V 0.017317 -0.260078 19 V 0.030659 -0.254569 20 V 0.098264 -0.218328 21 V 0.184951 -0.168024 22 V 0.193656 -0.188120 23 V 0.209696 -0.151715 24 V 0.210098 -0.237048 25 V 0.216299 -0.211601 26 V 0.218228 -0.178907 27 V 0.224922 -0.243693 28 V 0.229020 -0.244545 29 V 0.234952 -0.245858 30 V 0.238257 -0.189018 31 V 0.239729 -0.207087 32 V 0.244456 -0.201786 33 V 0.244614 -0.228573 34 V 0.249282 -0.209638 Total kinetic energy from orbitals=-2.102697683240D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RPM6|ZDO|C6H10|TP1414|21-Feb-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultraf ine pop=full gfprint||butadiene ethylene guess||0,1|C,-1.396849292,-0. 0326001735,-0.3357085993|C,-0.9877886238,1.0052730417,0.4762631791|C,0 .9920502748,1.2573187435,-0.2218184133|C,1.654060351,0.0445777295,-0.2 047112193|C,0.3634028859,-1.4701612317,0.5120695361|C,-0.7207114068,-1 .2710382191,-0.3178914052|H,-2.1341639571,0.1430779153,-1.1185770318|H ,-1.3977595023,1.9994544817,0.3575733705|H,0.6143207068,1.667133248,-1 .1508093912|H,1.8048828158,-0.5152081042,-1.1198367214|H,0.9794221046, -2.3548312666,0.4203550015|H,-0.9625728231,-2.0036666115,-1.0873951036 |H,0.4311935998,-0.9973843543,1.4868886565|H,2.3580954495,-0.193614127 7,0.582756292|H,1.1633894034,1.9954560942,0.5516450107|H,-0.5659744665 ,0.8281816744,1.4607266788||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28603|RMSD=6.300e-009|RMSF=1.852e-005|Dipole=0.1812981,0.1000442,0.064 5943|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:35:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.chk" ------------------------ butadiene ethylene guess ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.396849292,-0.0326001735,-0.3357085993 C,0,-0.9877886238,1.0052730417,0.4762631791 C,0,0.9920502748,1.2573187435,-0.2218184133 C,0,1.654060351,0.0445777295,-0.2047112193 C,0,0.3634028859,-1.4701612317,0.5120695361 C,0,-0.7207114068,-1.2710382191,-0.3178914052 H,0,-2.1341639571,0.1430779153,-1.1185770318 H,0,-1.3977595023,1.9994544817,0.3575733705 H,0,0.6143207068,1.667133248,-1.1508093912 H,0,1.8048828158,-0.5152081042,-1.1198367214 H,0,0.9794221046,-2.3548312666,0.4203550015 H,0,-0.9625728231,-2.0036666115,-1.0873951036 H,0,0.4311935998,-0.9973843543,1.4868886565 H,0,2.3580954495,-0.1936141277,0.582756292 H,0,1.1633894034,1.9954560942,0.5516450107 H,0,-0.5659744665,0.8281816744,1.4607266788 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.2752 calculate D2E/DX2 analytically ! ! R16 R(15,16) 2.2759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7088 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1403 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3452 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9506 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.7462 calculate D2E/DX2 analytically ! ! A6 A(8,2,16) 113.3674 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 120.642 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 120.9072 calculate D2E/DX2 analytically ! ! A9 A(9,3,15) 114.1947 calculate D2E/DX2 analytically ! ! A10 A(3,4,10) 120.6484 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9021 calculate D2E/DX2 analytically ! ! A12 A(10,4,14) 114.2138 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 120.9564 calculate D2E/DX2 analytically ! ! A14 A(6,5,13) 121.7613 calculate D2E/DX2 analytically ! ! A15 A(11,5,13) 113.3716 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7126 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.3465 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1422 calculate D2E/DX2 analytically ! ! A19 A(5,13,14) 81.3668 calculate D2E/DX2 analytically ! ! A20 A(4,14,13) 79.4001 calculate D2E/DX2 analytically ! ! A21 A(3,15,16) 79.3655 calculate D2E/DX2 analytically ! ! A22 A(2,16,15) 81.3354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,8) 170.2836 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -33.5265 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.7321 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,16) 156.922 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0155 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.7646 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 169.7507 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0294 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,15) 122.7893 calculate D2E/DX2 analytically ! ! D10 D(8,2,16,15) -79.3685 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,10) -0.0408 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,14) 155.5012 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,10) -155.5223 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,14) 0.0197 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,16) -90.2549 calculate D2E/DX2 analytically ! ! D16 D(9,3,15,16) 112.7884 calculate D2E/DX2 analytically ! ! D17 D(3,4,14,13) 90.2507 calculate D2E/DX2 analytically ! ! D18 D(10,4,14,13) -112.7382 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,1) -170.2721 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,12) -0.6749 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,1) 33.4648 calculate D2E/DX2 analytically ! ! D22 D(13,5,6,12) -156.9381 calculate D2E/DX2 analytically ! ! D23 D(6,5,13,14) -122.7244 calculate D2E/DX2 analytically ! ! D24 D(11,5,13,14) 79.3651 calculate D2E/DX2 analytically ! ! D25 D(5,13,14,4) 49.9372 calculate D2E/DX2 analytically ! ! D26 D(3,15,16,2) -49.8971 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396849 -0.032600 -0.335709 2 6 0 -0.987789 1.005273 0.476263 3 6 0 0.992050 1.257319 -0.221818 4 6 0 1.654060 0.044578 -0.204711 5 6 0 0.363403 -1.470161 0.512070 6 6 0 -0.720711 -1.271038 -0.317891 7 1 0 -2.134164 0.143078 -1.118577 8 1 0 -1.397760 1.999454 0.357573 9 1 0 0.614321 1.667133 -1.150809 10 1 0 1.804883 -0.515208 -1.119837 11 1 0 0.979422 -2.354831 0.420355 12 1 0 -0.962573 -2.003667 -1.087395 13 1 0 0.431194 -0.997384 1.486889 14 1 0 2.358095 -0.193614 0.582756 15 1 0 1.163389 1.995456 0.551645 16 1 0 -0.565974 0.828182 1.460727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379786 0.000000 3 C 2.717297 2.114381 0.000000 4 C 3.054696 2.892409 1.381771 0.000000 5 C 2.425654 2.820421 2.893603 2.115184 0.000000 6 C 1.411102 2.425614 3.055384 2.717204 1.379779 7 H 1.089669 2.145011 3.437866 3.898140 3.391075 8 H 2.147065 1.081924 2.568589 3.667603 3.894072 9 H 2.756499 2.377431 1.083352 2.146822 3.559599 10 H 3.331495 3.557866 2.146855 1.083311 2.377587 11 H 3.407500 3.894014 3.668811 2.569632 1.081911 12 H 2.153771 3.391074 3.899205 3.438198 2.145024 13 H 2.755796 2.654338 2.884082 2.332938 1.085535 14 H 3.868994 3.555786 2.149099 1.082823 2.369255 15 H 3.384558 2.369327 1.082797 2.149130 3.556972 16 H 2.158351 1.085568 2.332929 2.883795 2.654444 6 7 8 9 10 6 C 0.000000 7 H 2.153757 0.000000 8 H 3.407458 2.483434 0.000000 9 H 3.333004 3.142921 2.536557 0.000000 10 H 2.755544 3.993674 4.331649 2.486164 0.000000 11 H 2.147107 4.278116 4.961324 4.333365 2.537280 12 H 1.089668 2.445835 4.278119 3.995671 3.142510 13 H 2.158472 3.830165 3.688016 3.753750 2.985722 14 H 3.383942 4.815422 4.355078 3.083566 1.818870 15 H 3.869873 4.134586 2.568494 1.818687 3.083634 16 H 2.755749 3.095383 1.811268 2.986144 3.752995 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 H 1.811273 3.095501 0.000000 14 H 2.568652 4.134312 2.275182 0.000000 15 H 4.356154 4.816550 3.219920 2.494057 0.000000 16 H 3.688115 3.830089 2.080317 3.219485 2.275886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257666 0.710179 -0.285009 2 6 0 -0.374072 1.411356 0.509612 3 6 0 1.459341 0.685756 -0.253740 4 6 0 1.453951 -0.696004 -0.254188 5 6 0 -0.385133 -1.409043 0.509587 6 6 0 -1.263073 -0.700913 -0.285122 7 1 0 -1.841948 1.229838 -1.043920 8 1 0 -0.256647 2.481394 0.401027 9 1 0 1.298379 1.238841 -1.171258 10 1 0 1.288043 -1.247301 -1.171853 11 1 0 -0.275726 -2.479894 0.400767 12 1 0 -1.851701 -1.215978 -1.043806 13 1 0 -0.068066 -1.040197 1.480054 14 1 0 1.979070 -1.254414 0.510622 15 1 0 1.989023 1.239623 0.511191 16 1 0 -0.060515 1.040107 1.480340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994651 3.8655193 2.4553604 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.376644405222 1.342043348617 -0.538588041920 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.706894057051 2.667076790947 0.963027003606 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.757755311471 1.295890715699 -0.479498935197 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.747568585740 -1.315257817555 -0.480346178896 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 C5 Shell 5 SP 6 bf 17 - 20 -0.727795957934 -2.662705766078 0.962979494090 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 C6 Shell 6 SP 6 bf 21 - 24 -2.386861125011 -1.324533282679 -0.538803096014 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 H7 Shell 7 S 6 bf 25 - 25 -3.480778099315 2.324056741583 -1.972723596840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.484992436586 4.689154992295 0.757830626809 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 H9 Shell 9 S 6 bf 27 - 27 2.453580469345 2.341070192987 -2.213357116588 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 H10 Shell 10 S 6 bf 28 - 28 2.434048345382 -2.357058070419 -2.214481210794 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 29 - 29 -0.521046837433 -4.686319756410 0.757339042298 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 30 - 30 -3.499208650416 -2.297865330198 -1.972507692574 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 H13 Shell 13 S 6 bf 31 - 31 -0.128625353605 -1.965687406151 2.796896715989 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.739900436510 -2.370499178420 0.964934986685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.758707879881 2.342547319743 0.966010374429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.114355865720 1.965516561284 2.797436396571 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443618370 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_ethylene_guessTS_PM6_jmol.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=895124. 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) = 0.112860278111 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.50D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.09D-08 Max=8.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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) Virtual (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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.42083 -0.30371 0.28805 -0.26968 0.18308 2 1PX 0.08894 0.01617 0.08389 0.15070 -0.01548 3 1PY -0.06886 0.06952 0.20430 0.20335 0.12116 4 1PZ 0.05900 -0.01156 0.06470 0.17737 0.00875 5 2 C 1S 0.34945 -0.08887 0.47064 0.36860 0.04128 6 1PX -0.04190 0.11799 -0.05615 0.05876 -0.16485 7 1PY -0.09829 0.03934 0.01136 0.08472 -0.02249 8 1PZ -0.05782 0.03538 -0.05753 0.12106 -0.05062 9 3 C 1S 0.27697 0.50635 0.11886 -0.12791 -0.40901 10 1PX -0.04616 0.04426 -0.03256 -0.05709 -0.03810 11 1PY -0.06266 -0.14412 0.08537 0.08337 -0.27834 12 1PZ 0.01253 -0.00515 0.01095 0.06220 0.00313 13 4 C 1S 0.27695 0.50611 -0.11975 -0.12805 0.40905 14 1PX -0.04566 0.04541 0.03306 -0.05768 0.03580 15 1PY 0.06302 0.14394 0.08488 -0.08287 -0.27856 16 1PZ 0.01258 -0.00507 -0.01090 0.06216 -0.00327 17 5 C 1S 0.34932 -0.08968 -0.47053 0.36871 -0.04127 18 1PX -0.04114 0.11767 0.05602 0.05816 0.16467 19 1PY 0.09863 -0.04025 0.01092 -0.08517 -0.02363 20 1PZ -0.05782 0.03551 0.05753 0.12101 0.05070 21 6 C 1S 0.42080 -0.30416 -0.28766 -0.26964 -0.18321 22 1PX 0.08942 0.01551 -0.08233 0.14916 0.01658 23 1PY 0.06819 -0.06932 0.20503 -0.20456 0.12105 24 1PZ 0.05901 -0.01168 -0.06469 0.17734 -0.00865 25 7 H 1S 0.13874 -0.12349 0.13529 -0.18307 0.11901 26 8 H 1S 0.12148 -0.01610 0.22683 0.21648 -0.00739 27 9 H 1S 0.11887 0.19676 0.08185 -0.05937 -0.27197 28 10 H 1S 0.11889 0.19658 -0.08221 -0.05945 0.27197 29 11 H 1S 0.12142 -0.01649 -0.22679 0.21653 0.00731 30 12 H 1S 0.13872 -0.12370 -0.13512 -0.18306 -0.11916 31 13 H 1S 0.16153 -0.00789 -0.17525 0.23631 0.03403 32 14 H 1S 0.11318 0.21061 -0.07951 -0.01905 0.28971 33 15 H 1S 0.11317 0.21078 0.07909 -0.01902 -0.28974 34 16 H 1S 0.16157 -0.00762 0.17525 0.23627 -0.03389 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 1 1 C 1S 0.28067 0.00138 0.02504 -0.01993 -0.01966 2 1PX -0.06988 -0.12916 -0.20778 -0.18777 -0.13975 3 1PY 0.16692 0.29777 -0.03720 -0.28531 0.05582 4 1PZ -0.11747 -0.23157 -0.13219 -0.16004 -0.07033 5 2 C 1S -0.23979 0.06015 -0.00921 -0.00421 0.02884 6 1PX -0.15029 -0.01420 0.08344 0.24100 0.00976 7 1PY -0.11852 0.34634 0.09834 0.04740 0.04785 8 1PZ -0.25304 -0.15528 0.15889 0.30682 0.14808 9 3 C 1S 0.14377 0.01024 -0.00307 -0.02076 0.02214 10 1PX 0.03232 0.00601 0.20026 -0.10898 -0.11797 11 1PY 0.09353 0.09562 0.04371 0.19132 -0.56090 12 1PZ -0.04970 -0.13617 0.42625 -0.22197 -0.03001 13 4 C 1S -0.14377 0.01046 -0.00299 -0.02074 0.02202 14 1PX -0.03139 0.00532 0.19999 -0.11052 -0.11343 15 1PY 0.09375 -0.09571 -0.04558 -0.19032 0.56185 16 1PZ 0.04971 -0.13624 0.42625 -0.22214 -0.02979 17 5 C 1S 0.23981 0.06009 -0.00928 -0.00420 0.02865 18 1PX 0.14948 -0.01687 0.08276 0.24068 0.00967 19 1PY -0.11982 -0.34616 -0.09899 -0.04899 -0.05013 20 1PZ 0.25298 -0.15536 0.15877 0.30692 0.14770 21 6 C 1S -0.28059 0.00141 0.02503 -0.01985 -0.01990 22 1PX 0.07113 -0.13149 -0.20751 -0.18552 -0.14092 23 1PY 0.16638 -0.29675 0.03882 0.28675 -0.05478 24 1PZ 0.11732 -0.23161 -0.13225 -0.16000 -0.07119 25 7 H 1S 0.25971 0.24392 0.13823 0.04723 0.10191 26 8 H 1S -0.18736 0.26319 0.05768 0.03538 0.03308 27 9 H 1S 0.12472 0.11900 -0.24212 0.19872 -0.17007 28 10 H 1S -0.12471 0.11914 -0.24212 0.19878 -0.17005 29 11 H 1S 0.18747 0.26312 0.05765 0.03516 0.03463 30 12 H 1S -0.25959 0.24396 0.13829 0.04728 0.10255 31 13 H 1S 0.24390 -0.14807 0.10460 0.23695 0.10492 32 14 H 1S -0.07761 -0.02106 0.28223 -0.07455 -0.25523 33 15 H 1S 0.07768 -0.02121 0.28212 -0.07452 -0.25518 34 16 H 1S -0.24392 -0.14803 0.10466 0.23679 0.10569 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06373 -0.02306 0.06556 0.04697 -0.02024 2 1PX -0.14307 0.28364 -0.25138 -0.04407 0.14717 3 1PY 0.00486 -0.18612 0.02653 -0.38686 0.00459 4 1PZ -0.20143 -0.27642 -0.20645 0.19840 0.13772 5 2 C 1S -0.05067 0.00712 -0.05269 0.00569 0.01052 6 1PX 0.08933 0.31333 0.11353 -0.07307 -0.10587 7 1PY 0.48440 0.04525 -0.01186 0.33023 0.05754 8 1PZ -0.11733 -0.22610 0.29499 -0.03699 -0.23677 9 3 C 1S -0.02230 -0.00998 -0.00107 0.00351 0.00035 10 1PX -0.00056 -0.30337 0.11928 0.16805 0.15861 11 1PY -0.00477 -0.03308 -0.00242 -0.10932 0.00012 12 1PZ -0.04541 0.18970 0.26971 -0.04963 0.37582 13 4 C 1S 0.02239 -0.01006 0.00112 0.00363 -0.00032 14 1PX -0.00004 -0.30309 -0.11892 0.16911 -0.15829 15 1PY -0.00227 0.03536 -0.00124 0.10799 0.00183 16 1PZ 0.04549 0.18910 -0.26997 -0.04901 -0.37582 17 5 C 1S 0.05080 0.00708 0.05268 0.00574 -0.01050 18 1PX -0.08559 0.31254 -0.11412 -0.07570 0.10601 19 1PY 0.48500 -0.04782 -0.01093 -0.32954 0.05619 20 1PZ 0.11787 -0.22634 -0.29451 -0.03743 0.23678 21 6 C 1S 0.06363 -0.02304 -0.06553 0.04694 0.02031 22 1PX 0.14258 0.28533 0.25111 -0.04074 -0.14732 23 1PY 0.00326 0.18393 0.02426 0.38716 0.00616 24 1PZ 0.20114 -0.27607 0.20675 0.19864 -0.13724 25 7 H 1S 0.12717 -0.05433 0.27266 -0.22233 -0.16205 26 8 H 1S 0.34738 0.08499 -0.05384 0.26968 0.06273 27 9 H 1S 0.02402 -0.09194 -0.19973 -0.03108 -0.27951 28 10 H 1S -0.02491 -0.09140 0.19984 -0.03150 0.27939 29 11 H 1S -0.34732 0.08516 0.05374 0.26962 -0.06234 30 12 H 1S -0.12669 -0.05473 -0.27253 -0.22259 0.16174 31 13 H 1S 0.18689 -0.09135 -0.20036 -0.15858 0.18436 32 14 H 1S 0.03440 -0.02522 -0.20545 -0.00861 -0.28238 33 15 H 1S -0.03548 -0.02488 0.20541 -0.00905 0.28241 34 16 H 1S -0.18651 -0.09120 0.20058 -0.15829 -0.18464 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.00063 -0.00644 0.00430 -0.01682 -0.05367 2 1PX -0.19757 0.34679 -0.22964 0.34276 0.30367 3 1PY 0.03549 -0.02404 0.04821 -0.01048 -0.00407 4 1PZ 0.24657 -0.30311 0.20987 -0.29194 -0.29864 5 2 C 1S -0.05655 0.04594 0.08140 0.01847 -0.04945 6 1PX -0.46624 0.04673 0.47923 -0.02862 -0.34782 7 1PY 0.16078 -0.04240 -0.14642 -0.00680 0.09958 8 1PZ 0.26525 0.03592 -0.28357 0.02054 0.18000 9 3 C 1S 0.02365 -0.07578 -0.04512 -0.07033 0.05859 10 1PX 0.22990 0.47127 0.21221 0.48753 -0.34850 11 1PY 0.01918 -0.10236 -0.04276 -0.07232 0.05770 12 1PZ -0.11346 -0.18287 -0.09006 -0.19715 0.14644 13 4 C 1S -0.02742 -0.07440 -0.04562 0.06990 -0.05840 14 1PX -0.20595 0.48305 0.21614 -0.48679 0.34856 15 1PY 0.02610 0.09755 0.04154 -0.06826 0.05496 16 1PZ 0.10424 -0.18842 -0.09159 0.19665 -0.14637 17 5 C 1S 0.05864 0.04296 0.08137 -0.01793 0.04923 18 1PX 0.46952 0.02360 0.48036 0.03181 0.34806 19 1PY 0.15916 0.03416 0.14287 -0.00607 0.09677 20 1PZ -0.26336 0.04918 -0.28370 -0.02251 -0.17983 21 6 C 1S 0.00036 -0.00631 0.00416 0.01671 0.05359 22 1PX 0.21519 0.33638 -0.22801 -0.34434 -0.30354 23 1PY 0.03494 0.01960 -0.04642 -0.00807 -0.00166 24 1PZ -0.26167 -0.29024 0.20828 0.29335 0.29858 25 7 H 1S -0.05359 0.00801 0.03354 0.01112 0.00097 26 8 H 1S 0.04114 -0.00971 -0.00716 0.00190 -0.02124 27 9 H 1S 0.07504 -0.02537 -0.04288 0.03119 -0.00196 28 10 H 1S -0.07621 -0.02158 -0.04260 -0.03138 0.00196 29 11 H 1S -0.04153 -0.00775 -0.00711 -0.00182 0.02123 30 12 H 1S 0.05393 0.00531 0.03362 -0.01081 -0.00096 31 13 H 1S 0.00910 0.09686 -0.01180 -0.07280 -0.01736 32 14 H 1S -0.05248 -0.00882 -0.04841 -0.04319 -0.00075 33 15 H 1S 0.05191 -0.01137 -0.04868 0.04291 0.00082 34 16 H 1S -0.00414 0.09726 -0.01233 0.07276 0.01740 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21630 1 1 C 1S -0.14335 0.07226 0.00668 0.02381 -0.24105 2 1PX 0.05951 0.29701 0.00648 0.00104 -0.07234 3 1PY 0.56904 0.06096 -0.03678 0.01769 -0.15033 4 1PZ 0.04753 0.29508 -0.00627 0.00460 -0.06927 5 2 C 1S -0.03957 -0.14398 0.02885 -0.01894 0.14468 6 1PX 0.13103 0.22057 -0.00091 0.00928 -0.11044 7 1PY 0.22545 0.08838 0.00261 0.03981 -0.40348 8 1PZ 0.02722 0.31198 0.00516 -0.01846 0.08067 9 3 C 1S -0.01087 0.00307 -0.20555 -0.02207 0.01601 10 1PX 0.00035 -0.01140 0.06826 -0.17311 -0.00046 11 1PY 0.02361 0.00198 0.62688 -0.02916 0.01646 12 1PZ -0.00048 -0.00453 -0.03136 -0.39913 -0.04764 13 4 C 1S 0.01091 0.00312 0.20486 -0.02779 0.01637 14 1PX -0.00013 -0.01145 -0.06800 -0.17111 -0.00044 15 1PY 0.02359 -0.00174 0.62801 0.01348 -0.01593 16 1PZ 0.00050 -0.00455 0.02078 -0.39950 -0.04757 17 5 C 1S 0.03954 -0.14401 -0.02949 -0.01831 0.14581 18 1PX -0.12910 0.21993 0.00122 0.00905 -0.10831 19 1PY 0.22636 -0.09028 0.00129 -0.03994 0.40455 20 1PZ -0.02699 0.31185 -0.00586 -0.01811 0.07914 21 6 C 1S 0.14343 0.07213 -0.00589 0.02423 -0.24296 22 1PX -0.05491 0.29655 -0.00675 0.00127 -0.07211 23 1PY 0.56944 -0.06360 -0.03730 -0.01669 0.15109 24 1PZ -0.04731 0.29511 0.00640 0.00452 -0.06997 25 7 H 1S -0.11066 0.31071 0.01411 -0.02090 0.16589 26 8 H 1S -0.24691 0.04558 -0.02703 -0.02787 0.29869 27 9 H 1S -0.00331 -0.00747 -0.17164 -0.36356 -0.06324 28 10 H 1S 0.00327 -0.00747 0.16163 -0.36784 -0.06321 29 11 H 1S 0.24687 0.04539 0.02610 -0.02847 0.29796 30 12 H 1S 0.11081 0.31067 -0.01484 -0.02055 0.16651 31 13 H 1S -0.07519 -0.20579 0.02020 0.03823 -0.28562 32 14 H 1S 0.00904 0.00541 0.17102 0.41004 0.02784 33 15 H 1S -0.00911 0.00532 -0.15973 0.41474 0.02794 34 16 H 1S 0.07503 -0.20596 -0.01882 0.03889 -0.28637 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23495 0.23826 1 1 C 1S 0.35288 0.34017 -0.00616 -0.07354 0.15109 2 1PX 0.24894 -0.13184 -0.05857 0.04257 0.07764 3 1PY 0.03039 -0.05483 -0.03305 -0.00493 -0.28497 4 1PZ 0.17393 -0.15555 -0.08070 0.07038 0.10168 5 2 C 1S -0.21354 -0.16684 0.39979 -0.00834 0.18654 6 1PX 0.23241 -0.01883 0.04617 0.01080 0.05203 7 1PY 0.03882 0.11616 0.14247 -0.01527 0.36961 8 1PZ 0.34118 -0.15144 0.14492 -0.01113 -0.00796 9 3 C 1S -0.00713 -0.08893 0.09915 -0.47055 0.02701 10 1PX -0.01921 -0.03842 0.02278 -0.13197 -0.00504 11 1PY 0.00767 0.02387 0.06786 0.03164 -0.04026 12 1PZ 0.00272 -0.01451 -0.01972 -0.06249 -0.02904 13 4 C 1S 0.00709 0.08898 0.09927 0.47088 -0.02701 14 1PX 0.01915 0.03857 0.02221 0.13212 0.00474 15 1PY 0.00758 0.02352 -0.06797 0.03032 -0.04031 16 1PZ -0.00278 0.01457 -0.01946 0.06251 0.02904 17 5 C 1S 0.21307 0.16662 0.39956 0.00809 -0.18674 18 1PX -0.23165 0.01975 0.04537 -0.01077 -0.04950 19 1PY 0.03865 0.11555 -0.14254 -0.01516 0.36993 20 1PZ -0.34158 0.15097 0.14500 0.01118 0.00760 21 6 C 1S -0.35179 -0.34033 -0.00626 0.07381 -0.15159 22 1PX -0.24836 0.13172 -0.05820 -0.04261 -0.07966 23 1PY 0.03169 -0.05569 0.03318 -0.00481 -0.28397 24 1PZ -0.17374 0.15576 -0.08054 -0.07039 -0.10145 25 7 H 1S -0.04869 -0.39964 -0.05198 0.11412 0.11065 26 8 H 1S 0.14766 -0.00168 -0.38446 0.00005 -0.43423 27 9 H 1S 0.00441 0.03595 -0.10361 0.25272 -0.01891 28 10 H 1S -0.00440 -0.03599 -0.10346 -0.25308 0.01893 29 11 H 1S -0.14931 0.00137 -0.38409 0.00014 0.43431 30 12 H 1S 0.04787 0.40006 -0.05189 -0.11438 -0.10993 31 13 H 1S 0.20210 -0.31375 -0.32140 0.00316 0.02490 32 14 H 1S -0.00306 -0.07173 -0.07833 -0.40800 -0.02302 33 15 H 1S 0.00314 0.07166 -0.07810 0.40771 0.02298 34 16 H 1S -0.20081 0.31439 -0.32127 -0.00304 -0.02442 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29855 0.01321 0.01722 0.06268 2 1PX 0.06712 0.00879 -0.03892 -0.19779 3 1PY -0.24345 -0.02317 0.01593 0.05285 4 1PZ 0.12822 0.01290 -0.02927 -0.26123 5 2 C 1S 0.09252 0.00257 0.10186 0.31162 6 1PX -0.12609 0.00637 0.04595 0.02292 7 1PY 0.14347 0.02390 -0.01227 -0.08970 8 1PZ -0.22855 -0.00838 0.05734 0.17361 9 3 C 1S -0.04515 -0.12046 -0.35541 -0.06450 10 1PX -0.00395 0.16179 -0.05930 0.01033 11 1PY -0.03315 -0.00513 -0.27270 -0.01607 12 1PZ 0.00746 0.45247 0.03136 -0.00120 13 4 C 1S -0.04491 0.09495 -0.36256 0.06491 14 1PX -0.00359 -0.16566 -0.04519 -0.01040 15 1PY 0.03321 0.01581 0.27277 -0.01631 16 1PZ 0.00749 -0.44932 0.06361 0.00113 17 5 C 1S 0.09255 0.00487 0.10141 -0.31186 18 1PX -0.12717 -0.00289 0.04632 -0.02385 19 1PY -0.14320 0.02469 0.01029 -0.08958 20 1PZ -0.22871 0.01242 0.05643 -0.17366 21 6 C 1S -0.29780 -0.01201 0.01790 -0.06263 22 1PX 0.06913 -0.01176 -0.03809 0.19827 23 1PY 0.24345 -0.02411 -0.01398 0.05127 24 1PZ 0.12809 -0.01499 -0.02799 0.26120 25 7 H 1S 0.39657 0.00907 -0.05187 -0.28368 26 8 H 1S -0.19904 -0.02659 -0.06088 -0.10416 27 9 H 1S 0.04565 0.43931 0.35899 0.05639 28 10 H 1S 0.04553 -0.41297 0.38905 -0.05682 29 11 H 1S -0.19967 0.02204 -0.06230 0.10428 30 12 H 1S 0.39618 -0.01271 -0.05071 0.28362 31 13 H 1S 0.17208 -0.02054 -0.12753 0.38459 32 14 H 1S 0.04068 0.28266 0.32134 -0.05612 33 15 H 1S 0.04090 -0.25886 0.34104 0.05572 34 16 H 1S 0.17170 0.01128 -0.12900 -0.38430 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05271 1.00939 3 1PY 0.02921 -0.02700 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12 1PZ -0.00832 1.11575 13 4 C 1S -0.49404 0.03009 1.11903 14 1PX -0.05686 -0.22464 0.01092 1.02271 15 1PY -0.64641 -0.01943 -0.05842 -0.00968 1.02282 16 1PZ 0.02070 0.19341 -0.00611 0.03906 0.00798 17 5 C 1S -0.00104 -0.01397 0.01370 -0.13455 -0.01890 18 1PX 0.02250 -0.00307 0.10908 -0.40069 -0.08429 19 1PY 0.01005 -0.00282 0.04780 -0.14761 -0.01644 20 1PZ -0.01462 -0.00977 -0.06666 0.22222 0.04906 21 6 C 1S -0.00018 -0.00549 -0.00181 0.00221 0.00067 22 1PX -0.03017 -0.08619 -0.02101 -0.00762 0.02392 23 1PY -0.00575 -0.01074 -0.00420 0.00055 0.00590 24 1PZ 0.02530 0.06734 0.02367 0.01315 -0.02101 25 7 H 1S 0.00153 0.00861 0.00346 -0.00329 -0.00006 26 8 H 1S 0.00104 -0.00025 0.00903 0.00553 0.01366 27 9 H 1S 0.39723 -0.69513 -0.00745 0.01685 -0.01208 28 10 H 1S 0.01197 0.00266 0.55447 -0.14590 -0.39573 29 11 H 1S -0.01368 -0.00213 -0.00499 0.00260 -0.00106 30 12 H 1S 0.00008 0.00161 0.00421 -0.02533 -0.00133 31 13 H 1S -0.00755 -0.01922 0.00531 -0.02225 0.00144 32 14 H 1S 0.01495 -0.01894 0.55474 0.38212 -0.40030 33 15 H 1S 0.39693 0.59532 -0.00971 0.01899 -0.01508 34 16 H 1S -0.00128 0.01231 -0.00852 0.05391 0.00713 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.04800 1.12398 18 1PX 0.17397 0.03110 0.98534 19 1PY 0.05730 -0.03061 0.00334 1.08811 20 1PZ -0.09428 0.03543 0.02453 0.04783 1.07118 21 6 C 1S 0.00571 0.29853 -0.33296 0.25743 -0.27038 22 1PX -0.00274 0.36318 0.19873 0.34308 -0.51591 23 1PY -0.00783 -0.24025 0.30556 -0.06906 0.18277 24 1PZ 0.00324 0.25169 -0.62724 0.13012 0.07706 25 7 H 1S 0.00160 0.03982 -0.05903 0.02691 -0.02000 26 8 H 1S -0.00215 0.01344 0.01329 0.00992 -0.00219 27 9 H 1S 0.00262 0.00883 0.03349 0.01329 -0.01844 28 10 H 1S -0.69522 0.00667 0.01389 0.00266 -0.01079 29 11 H 1S -0.00027 0.55289 0.06964 -0.80700 -0.10561 30 12 H 1S 0.00861 -0.01270 0.01415 -0.00708 0.02013 31 13 H 1S 0.01236 0.55218 0.24808 0.30559 0.70765 32 14 H 1S 0.59513 -0.00043 0.02491 0.00030 -0.01253 33 15 H 1S -0.01898 0.00897 0.03445 0.01404 -0.02079 34 16 H 1S -0.01925 0.00453 0.00095 0.01641 0.00240 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX -0.05286 1.00968 23 1PY -0.02878 0.02686 0.99286 24 1PZ -0.03463 0.00539 0.02301 1.05063 25 7 H 1S -0.01954 0.00760 -0.01997 -0.01002 0.86249 26 8 H 1S 0.04892 -0.00280 0.06705 0.00969 -0.01991 27 9 H 1S 0.00161 0.00248 -0.00100 -0.00104 0.00668 28 10 H 1S 0.00071 -0.02820 -0.00417 0.02076 0.00308 29 11 H 1S -0.01343 -0.01602 0.00257 -0.00266 -0.01274 30 12 H 1S 0.56721 -0.42723 -0.37843 -0.56391 -0.01510 31 13 H 1S 0.00167 -0.02991 0.00619 0.00072 0.00760 32 14 H 1S 0.00799 -0.03164 -0.00781 0.03352 0.00247 33 15 H 1S 0.00203 0.00866 0.00208 -0.00720 0.00014 34 16 H 1S -0.01652 0.03877 -0.01723 -0.03443 0.07757 26 27 28 29 30 26 8 H 1S 0.86536 27 9 H 1S 0.00617 0.85615 28 10 H 1S -0.00233 -0.02617 0.85614 29 11 H 1S 0.00219 -0.00233 0.00619 0.86533 30 12 H 1S -0.01274 0.00308 0.00669 -0.01991 0.86251 31 13 H 1S 0.00060 0.00253 0.00104 -0.00634 0.07758 32 14 H 1S -0.00197 0.07691 -0.01061 0.00681 0.00015 33 15 H 1S 0.00680 -0.01057 0.07692 -0.00197 0.00247 34 16 H 1S -0.00635 0.00106 0.00253 0.00059 0.00759 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.00611 0.86255 33 15 H 1S 0.00585 -0.02605 0.86255 34 16 H 1S 0.04885 0.00584 0.00605 0.85082 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00939 3 1PY 0.00000 0.00000 0.99332 4 1PZ 0.00000 0.00000 0.00000 1.05079 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98508 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02290 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02268 12 1PZ 0.00000 1.11575 13 4 C 1S 0.00000 0.00000 1.11903 14 1PX 0.00000 0.00000 0.00000 1.02271 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02282 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98534 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00968 23 1PY 0.00000 0.00000 0.99286 24 1PZ 0.00000 0.00000 0.00000 1.05063 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86536 27 9 H 1S 0.00000 0.85615 28 10 H 1S 0.00000 0.00000 0.85614 29 11 H 1S 0.00000 0.00000 0.00000 0.86533 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85082 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00939 3 1PY 0.99332 4 1PZ 1.05079 5 2 C 1S 1.12397 6 1PX 0.98508 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.11900 10 1PX 1.02290 11 1PY 1.02268 12 1PZ 1.11575 13 4 C 1S 1.11903 14 1PX 1.02271 15 1PY 1.02282 16 1PZ 1.11570 17 5 C 1S 1.12398 18 1PX 0.98534 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10057 22 1PX 1.00968 23 1PY 0.99286 24 1PZ 1.05063 25 7 H 1S 0.86249 26 8 H 1S 0.86536 27 9 H 1S 0.85615 28 10 H 1S 0.85614 29 11 H 1S 0.86533 30 12 H 1S 0.86251 31 13 H 1S 0.85078 32 14 H 1S 0.86255 33 15 H 1S 0.86255 34 16 H 1S 0.85082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856143 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850780 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.850816 Mulliken charges: 1 1 C -0.154069 2 C -0.268321 3 C -0.280327 4 C -0.280258 5 C -0.268604 6 C -0.153748 7 H 0.137513 8 H 0.134642 9 H 0.143847 10 H 0.143857 11 H 0.134671 12 H 0.137492 13 H 0.149220 14 H 0.137454 15 H 0.137449 16 H 0.149184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016556 2 C 0.015504 3 C 0.000968 4 C 0.001052 5 C 0.015287 6 C -0.016256 APT charges: 1 1 C -0.194785 2 C -0.219379 3 C -0.303902 4 C -0.303619 5 C -0.220074 6 C -0.193927 7 H 0.154325 8 H 0.154914 9 H 0.135738 10 H 0.135677 11 H 0.154915 12 H 0.154249 13 H 0.122249 14 H 0.150670 15 H 0.150719 16 H 0.122153 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040460 2 C 0.057688 3 C -0.017445 4 C -0.017272 5 C 0.057090 6 C -0.039677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1481 Tot= 0.5513 N-N= 1.440443618370D+02 E-N=-2.461389785288D+02 KE=-2.102697683194D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057639 -1.075184 2 O -0.952678 -0.971445 3 O -0.926198 -0.941244 4 O -0.805956 -0.818318 5 O -0.751845 -0.777576 6 O -0.656479 -0.680193 7 O -0.619259 -0.613088 8 O -0.588249 -0.586487 9 O -0.530464 -0.499583 10 O -0.512344 -0.489809 11 O -0.501737 -0.505148 12 O -0.462290 -0.453819 13 O -0.461046 -0.480583 14 O -0.440217 -0.447704 15 O -0.429248 -0.457706 16 O -0.327544 -0.360860 17 O -0.325330 -0.354742 18 V 0.017317 -0.260078 19 V 0.030659 -0.254569 20 V 0.098264 -0.218328 21 V 0.184951 -0.168024 22 V 0.193656 -0.188120 23 V 0.209696 -0.151715 24 V 0.210098 -0.237048 25 V 0.216299 -0.211601 26 V 0.218228 -0.178907 27 V 0.224922 -0.243693 28 V 0.229020 -0.244545 29 V 0.234952 -0.245858 30 V 0.238257 -0.189018 31 V 0.239729 -0.207087 32 V 0.244456 -0.201786 33 V 0.244614 -0.228573 34 V 0.249282 -0.209638 Total kinetic energy from orbitals=-2.102697683194D+01 Exact polarizability: 62.777 0.024 67.156 6.712 -0.032 33.554 Approx polarizability: 52.493 0.032 60.151 7.640 -0.033 24.967 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 --- -948.9679 -0.6375 -0.1545 -0.0066 3.2205 3.8032 Low frequencies --- 5.0889 145.1475 200.4009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5127819 4.9035166 3.6312752 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 -- -948.9679 145.1475 200.4008 Red. masses -- 6.8295 2.0460 4.7240 Frc consts -- 3.6236 0.0254 0.1118 IR Inten -- 15.7359 0.5791 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 3 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.01 0.21 0.09 4 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.14 0.10 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 8 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.25 -0.14 -0.10 9 1 0.19 -0.05 -0.08 0.20 0.21 0.30 0.17 0.30 0.09 10 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 -0.17 0.30 -0.09 11 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 12 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 13 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 14 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 16 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2691 355.0706 406.8697 Red. masses -- 2.6567 2.7479 2.0301 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4102 0.6363 1.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 3 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 4 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 5 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 8 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 9 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 10 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 11 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 12 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 13 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 14 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 15 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 16 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 7 8 9 A A A Frequencies -- 467.3734 592.4351 661.9779 Red. masses -- 3.6296 2.3566 1.0869 Frc consts -- 0.4671 0.4873 0.2806 IR Inten -- 3.5496 3.2320 5.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 3 6 0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 -0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 0.05 5 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 -0.01 -0.01 -0.01 6 6 -0.08 -0.04 0.07 -0.13 -0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 -0.07 -0.22 0.22 -0.05 0.08 -0.03 0.00 0.01 8 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 9 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 0.08 10 1 -0.29 0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 11 1 0.09 -0.02 -0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 12 1 -0.25 -0.07 0.22 -0.22 -0.04 -0.08 -0.03 0.00 0.01 13 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 14 1 -0.29 0.06 0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 15 1 0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 0.07 -0.29 16 1 -0.01 -0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9296 796.7396 863.1783 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7696 0.0023 9.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 2 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 4 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 5 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 6 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 8 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 10 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 11 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 12 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 13 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 14 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 15 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 16 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 897.8512 924.2049 926.9899 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6030 0.5705 0.5398 IR Inten -- 8.9141 26.7763 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 4 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 6 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 -0.20 0.06 0.19 -0.33 0.03 0.27 0.00 0.02 0.03 8 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 1 0.24 0.01 -0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 10 1 0.24 -0.01 -0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 11 1 -0.32 -0.02 -0.06 0.45 0.02 -0.02 -0.01 0.00 -0.02 12 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 14 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 15 1 0.21 -0.03 -0.10 -0.07 -0.02 0.04 -0.45 0.03 0.25 16 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6789 973.5297 1035.5832 Red. masses -- 1.3244 1.4213 1.1316 Frc consts -- 0.7112 0.7936 0.7150 IR Inten -- 5.4619 2.0770 0.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 2 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 3 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 5 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 6 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 -0.03 -0.07 0.00 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 9 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 10 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 11 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.20 0.07 -0.27 12 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 13 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 14 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 15 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8585 1092.2337 1092.6493 Red. masses -- 1.4830 1.2181 1.3259 Frc consts -- 0.9594 0.8562 0.9326 IR Inten -- 10.1464 106.6229 6.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.01 0.01 2 6 0.01 0.10 -0.04 0.04 -0.01 -0.04 0.07 -0.04 -0.05 3 6 0.03 0.00 -0.01 0.03 -0.01 -0.02 0.09 -0.01 -0.02 4 6 -0.03 0.00 0.01 0.06 0.01 -0.02 -0.07 -0.01 0.02 5 6 -0.01 0.10 0.04 0.07 0.02 -0.05 -0.05 -0.03 0.03 6 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 0.01 0.02 0.00 7 1 0.04 -0.21 -0.06 0.00 -0.07 -0.01 0.00 0.06 0.03 8 1 0.39 0.05 0.28 -0.18 0.03 0.13 -0.37 0.04 0.13 9 1 -0.20 0.04 0.05 -0.29 0.08 0.09 -0.42 0.03 0.09 10 1 0.20 0.04 -0.05 -0.43 -0.08 0.12 0.26 -0.01 -0.04 11 1 -0.39 0.05 -0.28 -0.31 -0.04 0.17 0.26 0.02 -0.06 12 1 -0.04 -0.20 0.06 0.00 0.04 0.00 0.00 0.09 -0.04 13 1 0.15 -0.31 0.10 -0.39 -0.08 0.14 0.24 0.12 -0.12 14 1 0.13 0.01 -0.08 -0.35 -0.09 0.18 0.19 0.07 -0.09 15 1 -0.13 0.02 0.08 -0.25 0.06 0.13 -0.32 0.11 0.16 16 1 -0.15 -0.31 -0.10 -0.26 0.02 0.08 -0.39 0.15 0.17 22 23 24 A A A Frequencies -- 1132.4266 1176.4377 1247.8413 Red. masses -- 1.4927 1.2990 1.1550 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3225 3.2319 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 3 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 9 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 10 1 -0.04 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 11 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 12 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 14 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 15 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 16 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0779 1306.1344 1324.1706 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3250 23.8929 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 10 1 0.02 -0.01 0.00 -0.10 0.44 -0.22 0.15 -0.41 0.26 11 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 12 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 13 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 14 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2343 1388.6938 1443.9468 Red. masses -- 1.1035 2.1699 3.8996 Frc consts -- 1.1470 2.4655 4.7904 IR Inten -- 9.6620 15.5410 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -0.03 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.07 -0.05 0.22 -0.04 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 9 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 10 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 11 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 12 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 13 1 0.14 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 14 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 15 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8526 1609.6799 2704.6516 Red. masses -- 8.9510 7.0483 1.0872 Frc consts -- 13.5998 10.7600 4.6857 IR Inten -- 1.6012 0.1672 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 4 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 5 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 9 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 10 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 11 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 12 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 13 1 -0.12 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 14 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.28 -0.33 15 1 0.11 -0.01 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 16 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7282 2711.7691 2735.7733 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8807 IR Inten -- 26.4304 10.0130 86.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 5 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.05 0.36 -0.01 0.05 0.36 -0.01 0.01 0.06 0.00 9 1 0.00 -0.01 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 10 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 11 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 12 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 13 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 14 1 0.03 -0.04 0.04 0.06 -0.07 0.08 -0.24 0.29 -0.35 15 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 16 1 -0.18 0.17 -0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0738 2758.4194 2762.5904 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9157 90.8077 28.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 9 1 0.01 -0.02 0.04 0.06 -0.21 0.36 0.04 -0.13 0.22 10 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 11 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 12 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 13 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 14 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 15 1 -0.01 -0.01 -0.02 -0.19 -0.19 -0.28 -0.11 -0.12 -0.16 16 1 0.04 -0.03 0.11 0.02 -0.03 0.07 0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7417 2771.6623 2774.1152 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0972 24.7322 140.9856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 3 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 4 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 8 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 9 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 10 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 11 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 12 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 13 1 0.07 0.07 0.20 0.10 0.12 0.29 0.06 0.07 0.19 14 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 15 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 16 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.21833 466.88195 735.02091 X 0.99964 0.00164 0.02683 Y -0.00163 1.00000 -0.00012 Z -0.02683 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18552 0.11784 Rotational constants (GHZ): 4.39947 3.86552 2.45536 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.8 (Joules/Mol) 81.09245 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.33 391.73 510.87 585.39 (Kelvin) 672.45 852.38 952.44 1025.75 1146.33 1241.92 1291.81 1329.72 1333.73 1373.57 1400.69 1489.97 1507.63 1571.48 1572.08 1629.31 1692.63 1795.36 1867.64 1879.23 1905.18 1911.03 1998.02 2077.51 2310.46 2315.97 3891.39 3897.25 3901.63 3936.16 3959.62 3968.75 3974.75 3976.40 3987.80 3991.33 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135647 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242089 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.935 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129333D-45 -45.888292 -105.661696 Total V=0 0.357119D+14 13.552813 31.206506 Vib (Bot) 0.329461D-58 -58.482196 -134.660234 Vib (Bot) 1 0.139891D+01 0.145791 0.335695 Vib (Bot) 2 0.994830D+00 -0.002251 -0.005183 Vib (Bot) 3 0.708994D+00 -0.149357 -0.343908 Vib (Bot) 4 0.517896D+00 -0.285758 -0.657982 Vib (Bot) 5 0.435854D+00 -0.360659 -0.830449 Vib (Bot) 6 0.361696D+00 -0.441657 -1.016952 Vib (Bot) 7 0.254003D+00 -0.595161 -1.370409 Vib (V=0) 0.909722D+01 0.958909 2.207969 Vib (V=0) 1 0.198558D+01 0.297888 0.685912 Vib (V=0) 2 0.161341D+01 0.207745 0.478351 Vib (V=0) 3 0.136757D+01 0.135949 0.313033 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111711D+01 0.048096 0.110744 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134310D+06 5.128107 11.807904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035143 -0.000011884 -0.000049255 2 6 -0.000033390 0.000011817 0.000037336 3 6 -0.000035855 -0.000027028 -0.000011522 4 6 0.000004972 -0.000014787 0.000032351 5 6 -0.000028022 0.000011713 -0.000022325 6 6 -0.000010425 -0.000003710 0.000031468 7 1 0.000002313 -0.000004472 0.000000184 8 1 0.000019301 0.000011308 -0.000005727 9 1 -0.000019011 -0.000007293 0.000007803 10 1 0.000005465 -0.000006068 0.000002049 11 1 0.000013887 0.000013729 -0.000004391 12 1 0.000012305 0.000011553 -0.000012407 13 1 0.000012305 0.000004122 0.000005598 14 1 -0.000005884 0.000003708 -0.000019218 15 1 -0.000003246 -0.000010599 0.000010607 16 1 0.000030143 0.000017892 -0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049255 RMS 0.000018516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113852 RMS 0.000027719 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 --- -0.42118 0.00583 0.01056 0.01205 0.01269 Eigenvalues --- 0.01707 0.01938 0.02678 0.02819 0.02873 Eigenvalues --- 0.03234 0.03722 0.03938 0.07133 0.07402 Eigenvalues --- 0.07907 0.08713 0.08827 0.09431 0.09795 Eigenvalues --- 0.10524 0.10628 0.11170 0.11193 0.13651 Eigenvalues --- 0.13692 0.14781 0.16293 0.24521 0.26099 Eigenvalues --- 0.26565 0.26828 0.27037 0.27701 0.28059 Eigenvalues --- 0.28468 0.29035 0.29476 0.51292 0.59556 Eigenvalues --- 0.59856 0.72389 Eigenvectors required to have negative eigenvalues: A22 A19 A20 A21 R6 1 0.38239 0.38206 0.32661 0.32639 -0.26579 R2 R16 R15 R1 R11 1 0.23270 0.20348 0.20323 -0.19646 -0.19638 Angle between quadratic step and forces= 70.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044901 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 0.00002 0.00000 -0.00004 -0.00004 2.60738 R2 2.66660 -0.00002 0.00000 0.00001 0.00001 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05143 0.00001 0.00000 -0.00002 -0.00002 2.05141 R6 2.61117 0.00001 0.00000 -0.00003 -0.00003 2.61114 R7 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R8 2.04619 0.00003 0.00000 0.00000 0.00000 2.04619 R9 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R10 2.04624 -0.00002 0.00000 -0.00005 -0.00005 2.04619 R11 2.60740 -0.00002 0.00000 -0.00002 -0.00002 2.60738 R12 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R13 2.05136 0.00001 0.00000 0.00004 0.00004 2.05141 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 4.29947 -0.00003 0.00000 0.00040 0.00040 4.29987 R16 4.30080 -0.00005 0.00000 -0.00093 -0.00093 4.29987 A1 2.10677 -0.00002 0.00000 0.00008 0.00008 2.10684 A2 2.09684 0.00001 0.00000 0.00001 0.00001 2.09686 A3 2.06551 0.00000 0.00000 -0.00006 -0.00006 2.06545 A4 2.11099 0.00001 0.00000 0.00014 0.00014 2.11113 A5 2.12487 0.00002 0.00000 0.00033 0.00033 2.12521 A6 1.97864 -0.00002 0.00000 -0.00002 -0.00002 1.97862 A7 2.10560 0.00001 0.00000 0.00014 0.00014 2.10574 A8 2.11023 -0.00003 0.00000 -0.00010 -0.00010 2.11013 A9 1.99307 0.00001 0.00000 0.00017 0.00017 1.99325 A10 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A11 2.11014 0.00001 0.00000 -0.00001 -0.00001 2.11013 A12 1.99341 -0.00001 0.00000 -0.00016 -0.00016 1.99325 A13 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A14 2.12514 0.00002 0.00000 0.00007 0.00007 2.12521 A15 1.97871 -0.00001 0.00000 -0.00009 -0.00009 1.97862 A16 2.10683 -0.00001 0.00000 0.00001 0.00001 2.10684 A17 2.06554 0.00000 0.00000 -0.00008 -0.00008 2.06545 A18 2.09688 0.00001 0.00000 -0.00002 -0.00002 2.09686 A19 1.42012 -0.00009 0.00000 -0.00018 -0.00018 1.41994 A20 1.38579 -0.00008 0.00000 -0.00029 -0.00029 1.38550 A21 1.38519 -0.00005 0.00000 0.00032 0.00032 1.38550 A22 1.41957 -0.00011 0.00000 0.00037 0.00037 1.41994 D1 2.97201 -0.00002 0.00000 -0.00042 -0.00042 2.97159 D2 -0.58515 0.00002 0.00000 0.00090 0.00090 -0.58425 D3 0.01278 -0.00002 0.00000 -0.00059 -0.00059 0.01219 D4 2.73881 0.00002 0.00000 0.00073 0.00073 2.73953 D5 0.00027 -0.00001 0.00000 -0.00027 -0.00027 0.00000 D6 -2.96295 0.00001 0.00000 0.00034 0.00034 -2.96261 D7 2.96271 -0.00001 0.00000 -0.00009 -0.00009 2.96261 D8 -0.00051 0.00001 0.00000 0.00051 0.00051 0.00000 D9 2.14308 -0.00005 0.00000 -0.00094 -0.00094 2.14214 D10 -1.38524 0.00000 0.00000 0.00031 0.00031 -1.38493 D11 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D12 2.71401 0.00000 0.00000 0.00028 0.00028 2.71429 D13 -2.71438 0.00001 0.00000 0.00009 0.00009 -2.71429 D14 0.00034 0.00001 0.00000 -0.00034 -0.00034 0.00000 D15 -1.57524 -0.00004 0.00000 -0.00002 -0.00002 -1.57527 D16 1.96853 -0.00003 0.00000 -0.00061 -0.00061 1.96792 D17 1.57517 0.00001 0.00000 0.00010 0.00010 1.57527 D18 -1.96765 0.00001 0.00000 -0.00027 -0.00027 -1.96792 D19 -2.97181 0.00002 0.00000 0.00021 0.00021 -2.97159 D20 -0.01178 0.00000 0.00000 -0.00041 -0.00041 -0.01219 D21 0.58407 -0.00001 0.00000 0.00018 0.00018 0.58425 D22 -2.73909 -0.00003 0.00000 -0.00045 -0.00045 -2.73953 D23 -2.14194 0.00001 0.00000 -0.00019 -0.00019 -2.14214 D24 1.38518 -0.00002 0.00000 -0.00025 -0.00025 1.38493 D25 0.87157 -0.00004 0.00000 -0.00044 -0.00044 0.87113 D26 -0.87087 -0.00001 0.00000 -0.00026 -0.00026 -0.87113 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-9.842898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0834 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R15 R(13,14) 2.2752 -DE/DX = 0.0 ! ! R16 R(15,16) 2.2759 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.7088 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1403 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3452 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.9506 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.7462 -DE/DX = 0.0 ! ! A6 A(8,2,16) 113.3674 -DE/DX = 0.0 ! ! A7 A(4,3,9) 120.642 -DE/DX = 0.0 ! ! A8 A(4,3,15) 120.9072 -DE/DX = 0.0 ! ! A9 A(9,3,15) 114.1947 -DE/DX = 0.0 ! ! A10 A(3,4,10) 120.6484 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9021 -DE/DX = 0.0 ! ! A12 A(10,4,14) 114.2138 -DE/DX = 0.0 ! ! A13 A(6,5,11) 120.9564 -DE/DX = 0.0 ! ! A14 A(6,5,13) 121.7613 -DE/DX = 0.0 ! ! A15 A(11,5,13) 113.3716 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.3465 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1422 -DE/DX = 0.0 ! ! A19 A(5,13,14) 81.3668 -DE/DX = -0.0001 ! ! A20 A(4,14,13) 79.4001 -DE/DX = -0.0001 ! ! A21 A(3,15,16) 79.3655 -DE/DX = 0.0 ! ! A22 A(2,16,15) 81.3354 -DE/DX = -0.0001 ! ! D1 D(6,1,2,8) 170.2836 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -33.5265 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.7321 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) 156.922 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0155 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.7646 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 169.7507 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0294 -DE/DX = 0.0 ! ! D9 D(1,2,16,15) 122.7893 -DE/DX = 0.0 ! ! D10 D(8,2,16,15) -79.3685 -DE/DX = 0.0 ! ! D11 D(9,3,4,10) -0.0408 -DE/DX = 0.0 ! ! D12 D(9,3,4,14) 155.5012 -DE/DX = 0.0 ! ! D13 D(15,3,4,10) -155.5223 -DE/DX = 0.0 ! ! D14 D(15,3,4,14) 0.0197 -DE/DX = 0.0 ! ! D15 D(4,3,15,16) -90.2549 -DE/DX = 0.0 ! ! D16 D(9,3,15,16) 112.7884 -DE/DX = 0.0 ! ! D17 D(3,4,14,13) 90.2507 -DE/DX = 0.0 ! ! D18 D(10,4,14,13) -112.7382 -DE/DX = 0.0 ! ! D19 D(11,5,6,1) -170.2721 -DE/DX = 0.0 ! ! D20 D(11,5,6,12) -0.6749 -DE/DX = 0.0 ! ! D21 D(13,5,6,1) 33.4648 -DE/DX = 0.0 ! ! D22 D(13,5,6,12) -156.9381 -DE/DX = 0.0 ! ! D23 D(6,5,13,14) -122.7244 -DE/DX = 0.0 ! ! D24 D(11,5,13,14) 79.3651 -DE/DX = 0.0 ! ! D25 D(5,13,14,4) 49.9372 -DE/DX = 0.0 ! ! D26 D(3,15,16,2) -49.8971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RPM6|ZDO|C6H10|TP1414|21-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||buta diene ethylene guess||0,1|C,-1.396849292,-0.0326001735,-0.3357085993|C ,-0.9877886238,1.0052730417,0.4762631791|C,0.9920502748,1.2573187435,- 0.2218184133|C,1.654060351,0.0445777295,-0.2047112193|C,0.3634028859,- 1.4701612317,0.5120695361|C,-0.7207114068,-1.2710382191,-0.3178914052| H,-2.1341639571,0.1430779153,-1.1185770318|H,-1.3977595023,1.999454481 7,0.3575733705|H,0.6143207068,1.667133248,-1.1508093912|H,1.8048828158 ,-0.5152081042,-1.1198367214|H,0.9794221046,-2.3548312666,0.4203550015 |H,-0.9625728231,-2.0036666115,-1.0873951036|H,0.4311935998,-0.9973843 543,1.4868886565|H,2.3580954495,-0.1936141277,0.582756292|H,1.16338940 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:35:41 2017.