Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09288 0.63467 0. C -0.09288 2.13284 0. C 1.22054 2.81846 0.00044 C 2.36093 2.12131 -0.00087 C 2.36093 0.6462 -0.00093 C 1.22054 -0.05094 0.00035 C -1.20614 -0.11237 -0.00053 C -1.20614 2.87989 -0.00064 H 1.27052 3.90121 0.00156 H 3.3075 2.64675 -0.00127 H 3.3075 0.12076 -0.00138 H 1.27052 -1.1337 0.0014 H -2.19826 2.45748 -0.00174 H -1.14463 3.96151 -0.00023 H -2.19826 0.31003 -0.00152 H -1.14464 -1.194 -0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4982 estimate D2E/DX2 ! ! R2 R(1,6) 1.4816 estimate D2E/DX2 ! ! R3 R(1,7) 1.3407 estimate D2E/DX2 ! ! R4 R(2,3) 1.4816 estimate D2E/DX2 ! ! R5 R(2,8) 1.3407 estimate D2E/DX2 ! ! R6 R(3,4) 1.3366 estimate D2E/DX2 ! ! R7 R(3,9) 1.0839 estimate D2E/DX2 ! ! R8 R(4,5) 1.4751 estimate D2E/DX2 ! ! R9 R(4,10) 1.0826 estimate D2E/DX2 ! ! R10 R(5,6) 1.3366 estimate D2E/DX2 ! ! R11 R(5,11) 1.0826 estimate D2E/DX2 ! ! R12 R(6,12) 1.0839 estimate D2E/DX2 ! ! R13 R(7,15) 1.0783 estimate D2E/DX2 ! ! R14 R(7,16) 1.0834 estimate D2E/DX2 ! ! R15 R(8,13) 1.0783 estimate D2E/DX2 ! ! R16 R(8,14) 1.0834 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.565 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.8634 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.5716 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.5649 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.8634 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.5716 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9968 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.2076 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.7956 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4382 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.527 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.0348 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4382 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.0348 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.527 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9968 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.2076 estimate D2E/DX2 ! ! A18 A(5,6,12) 118.7956 estimate D2E/DX2 ! ! A19 A(1,7,15) 123.0741 estimate D2E/DX2 ! ! A20 A(1,7,16) 120.6089 estimate D2E/DX2 ! ! A21 A(15,7,16) 116.3171 estimate D2E/DX2 ! ! A22 A(2,8,13) 123.074 estimate D2E/DX2 ! ! A23 A(2,8,14) 120.6088 estimate D2E/DX2 ! ! A24 A(13,8,14) 116.3172 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0035 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9825 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9918 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0058 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0792 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9366 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9098 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0745 estimate D2E/DX2 ! ! D9 D(2,1,7,15) 0.0333 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -179.9763 estimate D2E/DX2 ! ! D11 D(6,1,7,15) -179.9549 estimate D2E/DX2 ! ! D12 D(6,1,7,16) 0.0355 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0839 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.9326 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -179.9029 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0806 estimate D2E/DX2 ! ! D17 D(1,2,8,13) -0.0341 estimate D2E/DX2 ! ! D18 D(1,2,8,14) 179.9773 estimate D2E/DX2 ! ! D19 D(3,2,8,13) 179.9518 estimate D2E/DX2 ! ! D20 D(3,2,8,14) -0.0368 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0846 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9543 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9316 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0294 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0014 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.962 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.9598 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0007 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0848 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.9307 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9549 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0296 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092879 0.634675 0.000000 2 6 0 -0.092879 2.132839 0.000002 3 6 0 1.220542 2.818456 0.000435 4 6 0 2.360933 2.121314 -0.000868 5 6 0 2.360933 0.646200 -0.000926 6 6 0 1.220541 -0.050942 0.000351 7 6 0 -1.206140 -0.112374 -0.000526 8 6 0 -1.206140 2.879889 -0.000635 9 1 0 1.270517 3.901214 0.001555 10 1 0 3.307496 2.646754 -0.001266 11 1 0 3.307496 0.120760 -0.001377 12 1 0 1.270516 -1.133700 0.001400 13 1 0 -2.198257 2.457481 -0.001742 14 1 0 -1.144634 3.961513 -0.000229 15 1 0 -2.198257 0.310033 -0.001519 16 1 0 -1.144635 -1.193999 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498164 0.000000 3 C 2.548328 1.481602 0.000000 4 C 2.869022 2.453839 1.336600 0.000000 5 C 2.453839 2.869022 2.453404 1.475114 0.000000 6 C 1.481601 2.548327 2.869398 2.453404 1.336601 7 C 1.340684 2.506059 3.805069 4.208726 3.646840 8 C 2.506060 1.340684 2.427460 3.646841 4.208726 9 H 3.539651 2.232936 1.083911 2.087356 3.432802 10 H 3.951078 3.438991 2.094006 1.082621 2.213187 11 H 3.438991 3.951078 3.410710 2.213187 1.082621 12 H 2.232935 3.539650 3.952472 3.432802 2.087357 13 H 2.784823 2.130261 3.437804 4.571567 4.905808 14 H 3.489132 2.109559 2.626906 3.959209 4.824966 15 H 2.130261 2.784823 4.240327 4.905808 4.571567 16 H 2.109559 3.489132 4.657667 4.824967 3.959210 6 7 8 9 10 6 C 0.000000 7 C 2.427459 0.000000 8 C 3.805069 2.992263 0.000000 9 H 3.952472 4.716219 2.678981 0.000000 10 H 3.410711 5.290151 4.519653 2.392271 0.000000 11 H 2.094007 4.519653 5.290152 4.294313 2.525994 12 H 1.083911 2.678980 4.716219 5.034914 4.294313 13 H 4.240327 2.754715 1.078298 3.757229 5.509005 14 H 4.657666 4.074351 1.083371 2.415904 4.642204 15 H 3.437803 1.078297 2.754715 4.992893 5.981102 16 H 2.626906 1.083372 4.074352 5.638631 5.879869 11 12 13 14 15 11 H 0.000000 12 H 2.392272 0.000000 13 H 5.981102 4.992893 0.000000 14 H 5.879868 5.638630 1.836365 0.000000 15 H 5.509005 3.757228 2.147448 3.800451 0.000000 16 H 4.642205 2.415904 3.800451 5.155512 1.836364 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.626088 -0.749082 -0.000291 2 6 0 0.626088 0.749082 -0.000293 3 6 0 -0.687333 1.434699 -0.000726 4 6 0 -1.827724 0.737557 0.000577 5 6 0 -1.827724 -0.737557 0.000635 6 6 0 -0.687332 -1.434699 -0.000642 7 6 0 1.739349 -1.496131 0.000235 8 6 0 1.739349 1.496132 0.000344 9 1 0 -0.737308 2.517457 -0.001846 10 1 0 -2.774287 1.262997 0.000975 11 1 0 -2.774287 -1.262997 0.001086 12 1 0 -0.737307 -2.517457 -0.001691 13 1 0 2.731466 1.073724 0.001451 14 1 0 1.677843 2.577756 -0.000062 15 1 0 2.731466 -1.073724 0.001228 16 1 0 1.677844 -2.577756 -0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1321448 2.3972088 1.3579176 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.183135158171 -1.415559893042 -0.000549775324 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 1.183134821962 1.415559769107 -0.000553554776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.298871319082 2.711187836407 -0.001371806192 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 -3.453897837040 1.393780124754 0.001090506959 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 -3.453897506003 -1.393781350031 0.001200111075 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 -1.298868785421 -2.711188549843 -0.001213069197 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 C7 Shell 7 SP 6 bf 25 - 28 3.286893730243 -2.827277661056 0.000444220622 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.286893058735 2.827279926511 0.000650200770 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 H9 Shell 9 S 6 bf 33 - 33 -1.393310625559 4.757303913383 -0.003488299461 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 34 - 34 -5.242642792479 2.386717611595 0.001842617960 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 35 - 35 -5.242642225610 -2.386719261717 0.002052377561 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 36 - 36 -1.393307605925 -4.757304649249 -0.003195391910 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 37 - 37 5.161722575310 2.029044712817 0.002742127599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 3.170663320474 4.871253051464 -0.000117028040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.161723057228 -2.029043891796 0.002320718672 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 40 - 40 3.170666367172 -4.871252703341 -0.000338125997 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5794679742 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.904445594982E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08553 -1.00774 -0.99273 -0.90806 -0.82444 Alpha occ. eigenvalues -- -0.76469 -0.71329 -0.62328 -0.60537 -0.58925 Alpha occ. eigenvalues -- -0.52849 -0.51486 -0.50905 -0.48894 -0.48290 Alpha occ. eigenvalues -- -0.44342 -0.42598 -0.39714 -0.39638 -0.31861 Alpha virt. eigenvalues -- -0.02238 0.04211 0.04271 0.09750 0.14302 Alpha virt. eigenvalues -- 0.14403 0.15414 0.16706 0.19403 0.20157 Alpha virt. eigenvalues -- 0.20158 0.21496 0.21676 0.22265 0.22330 Alpha virt. eigenvalues -- 0.22617 0.22709 0.23039 0.23310 0.24196 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08553 -1.00774 -0.99273 -0.90806 -0.82444 1 1 C 1S 0.38021 -0.31124 0.29664 0.16128 -0.17458 2 1PX -0.05387 -0.18153 -0.00531 0.16037 0.24354 3 1PY 0.03753 -0.01229 -0.19865 -0.10700 -0.07947 4 1PZ 0.00002 -0.00006 0.00002 0.00004 0.00013 5 2 C 1S 0.38021 -0.31124 -0.29665 -0.16128 -0.17458 6 1PX -0.05387 -0.18153 0.00530 -0.16037 0.24354 7 1PY -0.03753 0.01230 -0.19865 -0.10700 0.07947 8 1PZ 0.00002 -0.00007 -0.00003 -0.00006 0.00015 9 3 C 1S 0.35612 0.13293 -0.38469 0.26535 -0.20578 10 1PX -0.00491 -0.18190 -0.02639 -0.20037 -0.15958 11 1PY -0.11756 -0.05084 0.00494 -0.01469 0.01667 12 1PZ 0.00012 0.00008 -0.00008 0.00009 0.00008 13 4 C 1S 0.34335 0.35624 -0.18825 0.28621 0.28428 14 1PX 0.11780 0.02669 -0.08681 0.06652 -0.19365 15 1PY -0.03978 -0.04938 -0.12836 0.18640 -0.11731 16 1PZ -0.00012 -0.00008 0.00010 -0.00013 0.00013 17 5 C 1S 0.34335 0.35624 0.18826 -0.28621 0.28428 18 1PX 0.11780 0.02669 0.08682 -0.06652 -0.19365 19 1PY 0.03978 0.04938 -0.12836 0.18640 0.11731 20 1PZ -0.00012 -0.00009 -0.00009 0.00012 0.00013 21 6 C 1S 0.35612 0.13292 0.38470 -0.26535 -0.20578 22 1PX -0.00491 -0.18190 0.02639 0.20037 -0.15958 23 1PY 0.11756 0.05084 0.00494 -0.01469 -0.01667 24 1PZ 0.00011 0.00008 0.00008 -0.00010 0.00008 25 7 C 1S 0.18434 -0.34136 0.29751 0.35382 0.29528 26 1PX -0.08657 0.06918 -0.10958 -0.04583 0.11045 27 1PY 0.05946 -0.08788 0.01147 0.01467 -0.01436 28 1PZ -0.00003 0.00003 -0.00005 -0.00003 0.00007 29 8 C 1S 0.18434 -0.34135 -0.29752 -0.35382 0.29528 30 1PX -0.08657 0.06918 0.10958 0.04583 0.11045 31 1PY -0.05946 0.08788 0.01147 0.01467 0.01436 32 1PZ -0.00004 0.00004 0.00006 0.00003 0.00008 33 9 H 1S 0.11337 0.03686 -0.17561 0.11468 -0.07925 34 10 H 1S 0.10436 0.14069 -0.07943 0.14537 0.19566 35 11 H 1S 0.10436 0.14069 0.07944 -0.14537 0.19566 36 12 H 1S 0.11337 0.03686 0.17561 -0.11468 -0.07925 37 13 H 1S 0.06515 -0.15066 -0.08802 -0.13845 0.19909 38 14 H 1S 0.06416 -0.11722 -0.13709 -0.15492 0.14117 39 15 H 1S 0.06515 -0.15066 0.08802 0.13845 0.19909 40 16 H 1S 0.06416 -0.11722 0.13708 0.15492 0.14117 6 7 8 9 10 O O O O O Eigenvalues -- -0.76469 -0.71329 -0.62328 -0.60537 -0.58925 1 1 C 1S 0.22370 -0.19604 -0.10519 0.03905 0.21490 2 1PX 0.03068 0.17166 -0.16646 -0.13294 0.13192 3 1PY 0.30574 0.11041 0.00910 -0.27697 -0.07894 4 1PZ 0.00004 0.00010 0.00007 -0.00015 0.00014 5 2 C 1S 0.22370 0.19604 -0.10519 0.03905 -0.21490 6 1PX 0.03068 -0.17166 -0.16646 -0.13294 -0.13192 7 1PY -0.30574 0.11041 -0.00910 0.27697 -0.07894 8 1PZ 0.00005 -0.00013 0.00007 -0.00015 -0.00016 9 3 C 1S -0.27326 0.15698 -0.01301 -0.06448 0.17205 10 1PX 0.03619 0.27975 -0.00401 0.28103 0.01689 11 1PY -0.21815 0.01275 -0.29083 -0.03926 0.24262 12 1PZ 0.00013 -0.00016 0.00024 -0.00002 -0.00042 13 4 C 1S 0.10669 -0.22976 -0.01721 0.04335 -0.18798 14 1PX -0.10010 0.09736 0.32806 -0.17484 0.13547 15 1PY -0.21718 -0.13744 -0.20044 -0.26514 -0.07759 16 1PZ 0.00018 -0.00002 -0.00012 0.00032 -0.00019 17 5 C 1S 0.10669 0.22976 -0.01721 0.04335 0.18798 18 1PX -0.10010 -0.09736 0.32806 -0.17485 -0.13547 19 1PY 0.21718 -0.13744 0.20044 0.26514 -0.07759 20 1PZ 0.00016 0.00003 -0.00014 0.00030 0.00019 21 6 C 1S -0.27326 -0.15698 -0.01301 -0.06448 -0.17205 22 1PX 0.03619 -0.27975 -0.00401 0.28103 -0.01689 23 1PY 0.21815 0.01275 0.29083 0.03926 0.24262 24 1PZ 0.00012 0.00016 0.00022 -0.00004 0.00039 25 7 C 1S -0.16313 0.25999 0.10252 0.01029 -0.04092 26 1PX -0.04421 0.21636 0.21438 -0.25383 -0.24841 27 1PY 0.17548 -0.06256 -0.15584 -0.25803 0.24973 28 1PZ 0.00000 0.00013 0.00018 -0.00027 -0.00007 29 8 C 1S -0.16313 -0.25999 0.10252 0.01029 0.04092 30 1PX -0.04421 -0.21636 0.21438 -0.25383 0.24841 31 1PY -0.17548 -0.06256 0.15584 0.25804 0.24973 32 1PZ 0.00000 -0.00016 0.00021 -0.00029 0.00009 33 9 H 1S -0.25586 0.07492 -0.19319 -0.05730 0.25876 34 10 H 1S 0.04060 -0.19867 -0.26232 0.04282 -0.20342 35 11 H 1S 0.04061 0.19867 -0.26232 0.04283 0.20342 36 12 H 1S -0.25586 -0.07492 -0.19319 -0.05730 -0.25876 37 13 H 1S -0.06712 -0.21844 0.14788 -0.22256 0.10911 38 14 H 1S -0.18006 -0.15675 0.13973 0.17576 0.18902 39 15 H 1S -0.06712 0.21844 0.14788 -0.22256 -0.10911 40 16 H 1S -0.18006 0.15674 0.13973 0.17576 -0.18902 11 12 13 14 15 O O O O O Eigenvalues -- -0.52849 -0.51486 -0.50905 -0.48894 -0.48290 1 1 C 1S 0.02800 0.06006 0.01985 0.00022 0.06059 2 1PX -0.17976 -0.31912 0.14342 -0.00055 0.02212 3 1PY 0.02617 0.23743 0.03879 0.00030 0.17593 4 1PZ 0.00010 -0.00058 0.00007 0.40757 -0.00126 5 2 C 1S -0.02800 0.06006 -0.01985 0.00020 0.06059 6 1PX 0.17975 -0.31913 -0.14342 -0.00058 0.02212 7 1PY 0.02617 -0.23743 0.03879 -0.00029 -0.17593 8 1PZ -0.00010 -0.00060 -0.00016 0.40757 -0.00125 9 3 C 1S -0.07096 0.02379 -0.07148 -0.00018 -0.07795 10 1PX 0.02860 0.21190 0.08978 -0.00011 -0.20452 11 1PY 0.44426 0.05446 -0.10569 -0.00043 -0.17571 12 1PZ -0.00055 -0.00055 0.00013 0.36765 -0.00074 13 4 C 1S -0.03029 -0.05084 0.06439 -0.00010 -0.01902 14 1PX -0.31297 -0.27887 -0.12252 -0.00007 0.02654 15 1PY 0.02747 0.06738 0.01674 0.00177 0.39428 16 1PZ 0.00011 -0.00010 0.00014 0.35891 -0.00119 17 5 C 1S 0.03029 -0.05084 -0.06439 -0.00010 -0.01902 18 1PX 0.31296 -0.27887 0.12252 -0.00006 0.02653 19 1PY 0.02747 -0.06738 0.01674 -0.00175 -0.39428 20 1PZ -0.00013 -0.00009 -0.00019 0.35891 -0.00116 21 6 C 1S 0.07096 0.02379 0.07148 -0.00018 -0.07795 22 1PX -0.02859 0.21191 -0.08978 -0.00009 -0.20452 23 1PY 0.44426 -0.05447 -0.10569 0.00046 0.17571 24 1PZ 0.00051 -0.00054 -0.00017 0.36766 -0.00075 25 7 C 1S 0.02848 -0.01610 0.03154 0.00004 0.03006 26 1PX 0.17030 0.32585 0.18678 -0.00024 -0.14172 27 1PY -0.03996 -0.14710 0.45750 -0.00075 -0.28468 28 1PZ 0.00022 -0.00005 0.00029 0.26437 -0.00108 29 8 C 1S -0.02848 -0.01610 -0.03154 0.00003 0.03006 30 1PX -0.17030 0.32585 -0.18678 -0.00032 -0.14172 31 1PY -0.03996 0.14710 0.45750 0.00083 0.28468 32 1PZ -0.00025 -0.00001 -0.00036 0.26437 -0.00109 33 9 H 1S 0.28350 0.05591 -0.10836 -0.00070 -0.17013 34 10 H 1S 0.19529 0.18170 0.12398 0.00075 0.11504 35 11 H 1S -0.19529 0.18170 -0.12398 0.00075 0.11504 36 12 H 1S -0.28350 0.05592 0.10836 -0.00070 -0.17013 37 13 H 1S -0.11249 0.17845 -0.24684 -0.00027 -0.17914 38 14 H 1S -0.02843 0.09376 0.31705 0.00056 0.23083 39 15 H 1S 0.11249 0.17845 0.24683 -0.00021 -0.17914 40 16 H 1S 0.02843 0.09376 -0.31705 0.00050 0.23083 16 17 18 19 20 O O O O O Eigenvalues -- -0.44342 -0.42598 -0.39714 -0.39638 -0.31861 1 1 C 1S -0.06130 0.02434 0.00014 -0.00004 0.00004 2 1PX 0.29830 0.12420 0.00006 0.00019 -0.00012 3 1PY 0.01555 0.36770 0.00005 0.00008 -0.00001 4 1PZ 0.00009 0.00066 -0.34560 -0.36290 0.24225 5 2 C 1S 0.06130 0.02434 -0.00014 -0.00004 -0.00003 6 1PX -0.29830 0.12420 -0.00007 0.00023 0.00013 7 1PY 0.01554 -0.36770 0.00001 -0.00007 -0.00002 8 1PZ -0.00009 0.00064 0.34551 -0.36298 -0.24225 9 3 C 1S 0.02762 -0.03132 -0.00004 0.00003 0.00001 10 1PX 0.35006 -0.12345 0.00012 0.00006 0.00019 11 1PY -0.03731 0.28453 0.00068 0.00027 0.00039 12 1PZ -0.00004 0.00012 0.43374 0.22869 0.35806 13 4 C 1S 0.02298 0.02154 -0.00009 0.00013 0.00001 14 1PX -0.29842 0.06505 0.00020 0.00044 0.00031 15 1PY -0.00817 -0.28428 0.00008 0.00006 0.00014 16 1PZ 0.00035 0.00046 0.26967 0.43761 0.32198 17 5 C 1S -0.02298 0.02154 0.00009 0.00013 -0.00001 18 1PX 0.29842 0.06505 -0.00020 0.00044 -0.00031 19 1PY -0.00817 0.28428 0.00008 -0.00002 0.00011 20 1PZ -0.00032 0.00046 -0.26956 0.43768 -0.32198 21 6 C 1S -0.02762 -0.03132 0.00004 0.00004 -0.00001 22 1PX -0.35006 -0.12345 -0.00015 0.00008 -0.00019 23 1PY -0.03731 -0.28452 0.00062 -0.00025 0.00037 24 1PZ 0.00008 0.00017 -0.43368 0.22880 -0.35806 25 7 C 1S 0.03831 -0.02078 0.00005 -0.00002 0.00001 26 1PX -0.29789 -0.03238 0.00028 0.00035 -0.00043 27 1PY -0.04268 -0.20419 0.00015 0.00015 -0.00019 28 1PZ -0.00033 0.00033 -0.34616 -0.35268 0.45764 29 8 C 1S -0.03831 -0.02078 -0.00005 -0.00001 -0.00001 30 1PX 0.29789 -0.03238 -0.00032 0.00039 0.00048 31 1PY -0.04268 0.20419 0.00015 -0.00016 -0.00018 32 1PZ 0.00039 0.00029 0.34607 -0.35277 -0.45764 33 9 H 1S -0.02196 0.23815 0.00019 0.00006 0.00003 34 10 H 1S 0.23483 -0.15338 -0.00010 -0.00009 -0.00008 35 11 H 1S -0.23483 -0.15338 0.00008 -0.00009 0.00009 36 12 H 1S 0.02196 0.23815 -0.00017 0.00006 -0.00003 37 13 H 1S 0.20119 -0.11571 -0.00004 0.00006 0.00005 38 14 H 1S -0.06732 0.17115 0.00002 -0.00004 -0.00004 39 15 H 1S -0.20119 -0.11571 0.00004 0.00005 -0.00005 40 16 H 1S 0.06732 0.17115 -0.00001 -0.00003 0.00005 21 22 23 24 25 V V V V V Eigenvalues -- -0.02238 0.04211 0.04271 0.09750 0.14302 1 1 C 1S -0.00003 0.00011 0.00001 0.00000 0.17483 2 1PX 0.00015 0.00011 -0.00021 -0.00003 0.08587 3 1PY -0.00002 0.00002 -0.00008 0.00040 0.50740 4 1PZ -0.25250 -0.37199 0.35394 0.44346 -0.00032 5 2 C 1S -0.00003 0.00011 -0.00001 0.00000 -0.17482 6 1PX 0.00017 0.00013 0.00025 0.00008 -0.08589 7 1PY 0.00001 -0.00001 -0.00007 0.00040 0.50741 8 1PZ -0.25250 -0.37206 -0.35387 -0.44346 0.00032 9 3 C 1S -0.00001 -0.00008 -0.00002 -0.00010 -0.03731 10 1PX -0.00021 0.00012 -0.00008 0.00003 -0.04855 11 1PY -0.00037 0.00050 -0.00024 0.00053 0.16020 12 1PZ -0.36243 0.42559 -0.25414 0.34514 -0.00058 13 4 C 1S 0.00005 0.00006 0.00018 -0.00015 -0.08766 14 1PX 0.00029 -0.00014 0.00041 -0.00016 0.03061 15 1PY 0.00021 -0.00012 0.00008 0.00030 0.28748 16 1PZ 0.33425 -0.26057 0.46085 -0.33357 0.00025 17 5 C 1S 0.00005 0.00006 -0.00018 0.00016 0.08766 18 1PX 0.00029 -0.00014 -0.00041 0.00017 -0.03061 19 1PY -0.00018 0.00011 0.00005 0.00032 0.28748 20 1PZ 0.33425 -0.26065 -0.46081 0.33357 -0.00026 21 6 C 1S -0.00001 -0.00007 0.00003 0.00011 0.03731 22 1PX -0.00021 0.00014 0.00009 -0.00002 0.04853 23 1PY 0.00035 -0.00047 -0.00022 0.00051 0.16020 24 1PZ -0.36243 0.42564 0.25406 -0.34514 0.00056 25 7 C 1S 0.00004 -0.00008 -0.00002 0.00007 -0.00066 26 1PX -0.00039 -0.00019 0.00028 0.00015 -0.00267 27 1PY -0.00012 -0.00016 0.00008 0.00018 0.09376 28 1PZ 0.43950 0.33542 -0.31279 -0.27010 0.00026 29 8 C 1S 0.00004 -0.00008 0.00002 -0.00009 0.00066 30 1PX -0.00045 -0.00023 -0.00031 -0.00017 0.00267 31 1PY 0.00011 0.00016 0.00008 0.00019 0.09376 32 1PZ 0.43950 0.33548 0.31273 0.27010 -0.00026 33 9 H 1S -0.00001 -0.00008 0.00004 -0.00028 -0.20161 34 10 H 1S 0.00004 -0.00011 -0.00006 -0.00006 -0.05442 35 11 H 1S 0.00004 -0.00010 0.00006 0.00007 0.05441 36 12 H 1S -0.00001 -0.00008 -0.00004 0.00027 0.20161 37 13 H 1S 0.00001 0.00009 0.00002 0.00015 0.07718 38 14 H 1S -0.00001 -0.00003 0.00000 -0.00013 -0.15988 39 15 H 1S 0.00001 0.00008 -0.00002 -0.00014 -0.07718 40 16 H 1S -0.00002 -0.00003 0.00001 0.00014 0.15988 26 27 28 29 30 V V V V V Eigenvalues -- 0.14403 0.15414 0.16706 0.19403 0.20157 1 1 C 1S -0.15293 -0.37223 0.16833 0.17415 -0.21089 2 1PX 0.40721 0.19325 -0.26608 -0.01337 -0.19037 3 1PY 0.12036 -0.21974 -0.19197 -0.11242 0.13689 4 1PZ 0.00010 -0.00005 -0.00012 0.00009 -0.00013 5 2 C 1S -0.15294 0.37223 -0.16833 0.17414 -0.21215 6 1PX 0.40721 -0.19324 0.26607 -0.01337 -0.19160 7 1PY -0.12033 -0.21975 -0.19196 0.11242 -0.13726 8 1PZ 0.00016 0.00005 0.00013 0.00010 -0.00016 9 3 C 1S 0.17983 -0.12803 0.16264 -0.28039 -0.15520 10 1PX 0.40006 -0.19557 0.35081 0.14342 0.04907 11 1PY -0.12761 0.12115 -0.03039 0.29613 -0.12131 12 1PZ 0.00001 -0.00020 -0.00014 -0.00045 0.00022 13 4 C 1S 0.00037 -0.20516 -0.16141 0.15469 -0.13307 14 1PX 0.12648 -0.03341 0.11914 0.37941 0.21864 15 1PY 0.01923 0.37995 0.35880 0.09282 -0.07321 16 1PZ -0.00016 0.00010 -0.00021 -0.00029 -0.00018 17 5 C 1S 0.00037 0.20516 0.16141 0.15470 -0.13155 18 1PX 0.12647 0.03341 -0.11914 0.37941 0.21937 19 1PY -0.01922 0.37995 0.35880 -0.09282 0.07305 20 1PZ -0.00017 -0.00013 0.00018 -0.00030 -0.00019 21 6 C 1S 0.17983 0.12803 -0.16264 -0.28039 -0.15608 22 1PX 0.40006 0.19558 -0.35081 0.14342 0.04999 23 1PY 0.12761 0.12115 -0.03039 -0.29614 0.12064 24 1PZ 0.00001 0.00019 0.00015 -0.00042 0.00020 25 7 C 1S -0.05777 0.06188 -0.03145 -0.10035 0.09931 26 1PX 0.14824 -0.03317 -0.01907 0.05075 -0.25032 27 1PY -0.02691 0.00071 -0.05973 -0.16102 0.20601 28 1PZ 0.00019 0.00003 -0.00007 -0.00008 -0.00010 29 8 C 1S -0.05777 -0.06188 0.03146 -0.10035 0.10013 30 1PX 0.14824 0.03317 0.01907 0.05074 -0.25172 31 1PY 0.02692 0.00071 -0.05973 0.16101 -0.20691 32 1PZ 0.00019 -0.00004 0.00008 -0.00008 -0.00012 33 9 H 1S -0.01764 -0.03890 -0.12865 -0.06864 0.23484 34 10 H 1S 0.15831 -0.06659 0.09256 0.17067 0.31985 35 11 H 1S 0.15832 0.06660 -0.09256 0.17067 0.31918 36 12 H 1S -0.01763 0.03890 0.12865 -0.06864 0.23495 37 13 H 1S -0.13103 0.02795 -0.10537 0.10920 0.06126 38 14 H 1S 0.05186 0.08524 0.05873 -0.09561 0.10632 39 15 H 1S -0.13103 -0.02796 0.10537 0.10920 0.06093 40 16 H 1S 0.05187 -0.08524 -0.05873 -0.09561 0.10613 31 32 33 34 35 V V V V V Eigenvalues -- 0.20158 0.21496 0.21676 0.22265 0.22330 1 1 C 1S 0.25523 -0.15395 0.15879 -0.08976 0.03757 2 1PX 0.24986 -0.20469 0.11670 0.09423 0.09057 3 1PY -0.07540 0.11868 -0.13902 0.10451 -0.03861 4 1PZ 0.00020 -0.00003 0.00001 0.00006 0.00000 5 2 C 1S -0.25419 0.15395 0.15879 -0.08976 -0.03757 6 1PX -0.24891 0.20469 0.11670 0.09423 -0.09057 7 1PY -0.07472 0.11868 0.13902 -0.10450 -0.03861 8 1PZ -0.00022 0.00004 0.00002 0.00007 0.00000 9 3 C 1S 0.17746 0.09878 -0.15838 0.16363 -0.29324 10 1PX -0.18638 -0.18485 -0.11040 0.01266 0.12479 11 1PY -0.13452 -0.16919 -0.31169 -0.02954 -0.08672 12 1PZ 0.00026 0.00022 0.00035 0.00003 0.00002 13 4 C 1S -0.30660 -0.33806 -0.10862 -0.07480 -0.01742 14 1PX -0.14848 0.02568 -0.01638 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0.84900 37 13 H 1S 0.84081 38 14 H 1S 0.84188 39 15 H 1S 0.84081 40 16 H 1S 0.84188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.936136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.936136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173752 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173752 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 4.365105 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.365105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855966 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849001 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.840814 0.000000 0.000000 0.000000 14 H 0.000000 0.841885 0.000000 0.000000 15 H 0.000000 0.000000 0.840814 0.000000 16 H 0.000000 0.000000 0.000000 0.841885 Mulliken charges: 1 1 C 0.063864 2 C 0.063864 3 C -0.173752 4 C -0.137342 5 C -0.137341 6 C -0.173752 7 C -0.365105 8 C -0.365105 9 H 0.150999 10 H 0.144034 11 H 0.144034 12 H 0.150999 13 H 0.159186 14 H 0.158115 15 H 0.159186 16 H 0.158115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063864 2 C 0.063864 3 C -0.022753 4 C 0.006692 5 C 0.006693 6 C -0.022753 7 C -0.047803 8 C -0.047803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3600 Y= 0.0000 Z= 0.0001 Tot= 0.3600 N-N= 1.865794679742D+02 E-N=-3.229276233013D+02 KE=-2.481011247994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.085529 -1.080199 2 O -1.007741 -0.998117 3 O -0.992729 -0.987365 4 O -0.908059 -0.894975 5 O -0.824442 -0.824177 6 O -0.764693 -0.752093 7 O -0.713287 -0.710157 8 O -0.623277 -0.602951 9 O -0.605373 -0.560597 10 O -0.589251 -0.591493 11 O -0.528487 -0.507146 12 O -0.514860 -0.470311 13 O -0.509055 -0.512912 14 O -0.488941 -0.471762 15 O -0.482903 -0.465784 16 O -0.443419 -0.418951 17 O -0.425978 -0.421684 18 O -0.397139 -0.396341 19 O -0.396380 -0.399158 20 O -0.318612 -0.338882 21 V -0.022383 -0.289444 22 V 0.042111 -0.252022 23 V 0.042707 -0.247775 24 V 0.097496 -0.216018 25 V 0.143017 -0.200223 26 V 0.144034 -0.192245 27 V 0.154137 -0.208827 28 V 0.167064 -0.180328 29 V 0.194029 -0.179785 30 V 0.201569 -0.202963 31 V 0.201581 -0.179654 32 V 0.214959 -0.193494 33 V 0.216763 -0.204032 34 V 0.222647 -0.210931 35 V 0.223301 -0.201334 36 V 0.226166 -0.235515 37 V 0.227093 -0.196532 38 V 0.230390 -0.199495 39 V 0.233096 -0.204501 40 V 0.241962 -0.217330 Total kinetic energy from orbitals=-2.481011247994D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006805070 0.003563221 0.000014456 2 6 0.006804982 -0.003562496 0.000012536 3 6 -0.010102940 -0.006231802 -0.000011695 4 6 0.010024861 -0.017837017 0.000011936 5 6 0.010024023 0.017836497 0.000014502 6 6 -0.010101489 0.006232107 -0.000012441 7 6 0.000627809 0.001014457 -0.000005297 8 6 0.000628367 -0.001015517 -0.000006707 9 1 -0.007125675 0.003225530 -0.000007395 10 1 0.006041844 -0.003139098 -0.000005890 11 1 0.006041743 0.003139082 -0.000005916 12 1 -0.007125639 -0.003225560 -0.000007822 13 1 -0.001157087 0.002677360 0.000016380 14 1 -0.005114323 -0.000915198 -0.000010965 15 1 -0.001157285 -0.002677181 0.000015473 16 1 -0.005114259 0.000915614 -0.000011157 ------------------------------------------------------------------- Cartesian Forces: Max 0.017837017 RMS 0.005638397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016393601 RMS 0.004897177 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00903 0.01372 0.01474 0.01687 0.01785 Eigenvalues --- 0.01955 0.02005 0.02170 0.02474 0.02873 Eigenvalues --- 0.02873 0.02873 0.02873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22421 0.24450 0.25000 Eigenvalues --- 0.25000 0.31788 0.33238 0.34017 0.34779 Eigenvalues --- 0.35526 0.35526 0.35590 0.35590 0.35679 Eigenvalues --- 0.35679 0.36201 0.36201 0.55258 0.56959 Eigenvalues --- 0.57052 0.57052 RFO step: Lambda=-5.96595668D-03 EMin= 9.03025880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03781637 RMS(Int)= 0.00060581 Iteration 2 RMS(Cart)= 0.00068450 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83112 -0.01097 0.00000 -0.03501 -0.03506 2.79606 R2 2.79982 -0.00480 0.00000 -0.01458 -0.01460 2.78522 R3 2.53352 0.00510 0.00000 0.00885 0.00885 2.54238 R4 2.79982 -0.00480 0.00000 -0.01458 -0.01460 2.78522 R5 2.53353 0.00510 0.00000 0.00885 0.00885 2.54238 R6 2.52581 0.01639 0.00000 0.02856 0.02859 2.55440 R7 2.04830 0.00289 0.00000 0.00801 0.00801 2.05631 R8 2.78756 -0.01583 0.00000 -0.04250 -0.04245 2.74511 R9 2.04586 0.00376 0.00000 0.01036 0.01036 2.05622 R10 2.52581 0.01639 0.00000 0.02856 0.02859 2.55440 R11 2.04586 0.00376 0.00000 0.01036 0.01036 2.05622 R12 2.04830 0.00289 0.00000 0.00801 0.00801 2.05631 R13 2.03769 0.00002 0.00000 0.00004 0.00004 2.03773 R14 2.04728 -0.00120 0.00000 -0.00333 -0.00333 2.04395 R15 2.03769 0.00002 0.00000 0.00004 0.00004 2.03773 R16 2.04728 -0.00120 0.00000 -0.00333 -0.00333 2.04395 A1 2.05190 -0.00002 0.00000 -0.00419 -0.00428 2.04762 A2 2.16182 -0.00539 0.00000 -0.01900 -0.01896 2.14287 A3 2.06947 0.00541 0.00000 0.02319 0.02324 2.09270 A4 2.05190 -0.00002 0.00000 -0.00419 -0.00428 2.04762 A5 2.16182 -0.00539 0.00000 -0.01900 -0.01896 2.14287 A6 2.06946 0.00541 0.00000 0.02319 0.02324 2.09270 A7 2.11179 0.00391 0.00000 0.01733 0.01733 2.12912 A8 2.09802 -0.00940 0.00000 -0.05351 -0.05351 2.04451 A9 2.07337 0.00549 0.00000 0.03618 0.03618 2.10955 A10 2.11950 -0.00389 0.00000 -0.01313 -0.01305 2.10645 A11 2.08614 0.00775 0.00000 0.04156 0.04152 2.12766 A12 2.07755 -0.00386 0.00000 -0.02842 -0.02846 2.04908 A13 2.11950 -0.00389 0.00000 -0.01313 -0.01305 2.10645 A14 2.07755 -0.00386 0.00000 -0.02842 -0.02846 2.04909 A15 2.08614 0.00775 0.00000 0.04156 0.04151 2.12766 A16 2.11179 0.00391 0.00000 0.01733 0.01733 2.12912 A17 2.09802 -0.00940 0.00000 -0.05351 -0.05351 2.04451 A18 2.07337 0.00549 0.00000 0.03618 0.03618 2.10955 A19 2.14805 0.00051 0.00000 0.00309 0.00309 2.15114 A20 2.10502 0.00492 0.00000 0.02963 0.02963 2.13465 A21 2.03012 -0.00543 0.00000 -0.03272 -0.03272 1.99740 A22 2.14805 0.00051 0.00000 0.00309 0.00309 2.15114 A23 2.10502 0.00492 0.00000 0.02963 0.02963 2.13465 A24 2.03012 -0.00543 0.00000 -0.03272 -0.03272 1.99740 D1 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D2 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D3 -3.14145 0.00000 0.00000 0.00002 0.00003 -3.14142 D4 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D5 -0.00138 0.00001 0.00000 0.00061 0.00061 -0.00077 D6 3.14049 0.00001 0.00000 0.00036 0.00037 3.14086 D7 3.14002 0.00001 0.00000 0.00057 0.00057 3.14059 D8 -0.00130 0.00000 0.00000 0.00032 0.00033 -0.00097 D9 0.00058 -0.00001 0.00000 -0.00040 -0.00040 0.00018 D10 -3.14118 -0.00001 0.00000 -0.00019 -0.00020 -3.14137 D11 -3.14081 -0.00001 0.00000 -0.00036 -0.00036 -3.14117 D12 0.00062 -0.00001 0.00000 -0.00015 -0.00015 0.00047 D13 0.00146 -0.00001 0.00000 -0.00059 -0.00059 0.00087 D14 -3.14042 0.00000 0.00000 -0.00034 -0.00035 -3.14076 D15 -3.13990 -0.00001 0.00000 -0.00058 -0.00058 -3.14048 D16 0.00141 0.00000 0.00000 -0.00033 -0.00034 0.00107 D17 -0.00060 0.00001 0.00000 0.00041 0.00041 -0.00018 D18 3.14120 0.00001 0.00000 0.00016 0.00016 3.14136 D19 3.14075 0.00001 0.00000 0.00041 0.00040 3.14115 D20 -0.00064 0.00001 0.00000 0.00015 0.00015 -0.00049 D21 -0.00148 0.00002 0.00000 0.00062 0.00062 -0.00085 D22 3.14080 0.00001 0.00000 0.00020 0.00020 3.14099 D23 3.14040 0.00001 0.00000 0.00039 0.00039 3.14079 D24 -0.00051 0.00000 0.00000 -0.00003 -0.00004 -0.00055 D25 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 -3.14093 -0.00001 0.00000 -0.00046 -0.00044 -3.14137 D27 3.14089 0.00001 0.00000 0.00045 0.00044 3.14133 D28 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D29 0.00148 -0.00002 0.00000 -0.00064 -0.00064 0.00084 D30 -3.14038 -0.00001 0.00000 -0.00040 -0.00040 -3.14078 D31 -3.14080 -0.00001 0.00000 -0.00020 -0.00020 -3.14100 D32 0.00052 0.00000 0.00000 0.00003 0.00004 0.00056 Item Value Threshold Converged? Maximum Force 0.016394 0.000450 NO RMS Force 0.004897 0.000300 NO Maximum Displacement 0.108406 0.001800 NO RMS Displacement 0.037991 0.001200 NO Predicted change in Energy=-3.059091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079733 0.643952 -0.000088 2 6 0 -0.079733 2.123562 -0.000098 3 6 0 1.229744 2.800004 0.000172 4 6 0 2.392146 2.110083 -0.000581 5 6 0 2.392146 0.657431 -0.000633 6 6 0 1.229744 -0.032490 0.000094 7 6 0 -1.210892 -0.084397 -0.000511 8 6 0 -1.210892 2.851911 -0.000623 9 1 0 1.226365 3.888149 0.000966 10 1 0 3.358148 2.610894 -0.000935 11 1 0 3.358148 0.156619 -0.001042 12 1 0 1.226366 -1.120635 0.000815 13 1 0 -2.196204 2.413809 -0.001237 14 1 0 -1.202000 3.933485 -0.000411 15 1 0 -2.196205 0.353705 -0.001047 16 1 0 -1.202001 -1.165971 -0.000299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479609 0.000000 3 C 2.522556 1.473874 0.000000 4 C 2.873974 2.471916 1.351728 0.000000 5 C 2.471916 2.873974 2.437580 1.452652 0.000000 6 C 1.473874 2.522556 2.832494 2.437580 1.351728 7 C 1.345368 2.480847 3.778422 4.218723 3.678613 8 C 2.480847 1.345367 2.441188 3.678613 4.218723 9 H 3.497242 2.195373 1.088150 2.126162 3.434616 10 H 3.960794 3.472250 2.136789 1.088105 2.179261 11 H 3.472250 3.960794 3.393757 2.179261 1.088105 12 H 2.195373 3.497242 3.920640 3.434615 2.126162 13 H 2.758957 2.136280 3.447647 4.598392 4.913026 14 H 3.475703 2.129626 2.682939 4.030221 4.863170 15 H 2.136281 2.758957 4.209692 4.913026 4.598392 16 H 2.129627 3.475703 4.652133 4.863170 4.030222 6 7 8 9 10 6 C 0.000000 7 C 2.441188 0.000000 8 C 3.778422 2.936308 0.000000 9 H 3.920640 4.660616 2.648398 0.000000 10 H 3.393756 5.304783 4.575392 2.485132 0.000000 11 H 2.136788 4.575392 5.304783 4.297536 2.454275 12 H 1.088150 2.648399 4.660617 5.008783 4.297535 13 H 4.209691 2.685493 1.078320 3.726615 5.557848 14 H 4.652133 4.017892 1.081611 2.428789 4.748073 15 H 3.447648 1.078320 2.685494 4.919988 5.995476 16 H 2.682940 1.081611 4.017892 5.607236 5.921121 11 12 13 14 15 11 H 0.000000 12 H 2.485131 0.000000 13 H 5.995476 4.919988 0.000000 14 H 5.921120 5.607236 1.816001 0.000000 15 H 5.557848 3.726616 2.060103 3.715275 0.000000 16 H 4.748074 2.428790 3.715275 5.099457 1.816001 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.621658 -0.739805 -0.000212 2 6 0 0.621658 0.739805 -0.000202 3 6 0 -0.687819 1.416247 -0.000471 4 6 0 -1.850221 0.726326 0.000281 5 6 0 -1.850221 -0.726326 0.000333 6 6 0 -0.687819 -1.416247 -0.000394 7 6 0 1.752817 -1.468154 0.000211 8 6 0 1.752817 1.468154 0.000323 9 1 0 -0.684440 2.504392 -0.001266 10 1 0 -2.816223 1.227138 0.000635 11 1 0 -2.816223 -1.227137 0.000742 12 1 0 -0.684441 -2.504392 -0.001115 13 1 0 2.738129 1.030051 0.000937 14 1 0 1.743925 2.549728 0.000111 15 1 0 2.738130 -1.030052 0.000747 16 1 0 1.743926 -2.549728 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2274807 2.3543001 1.3612965 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7231516860 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875283452228E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0035 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 0.000151859 -0.005653243 -0.000005836 2 6 0.000152107 0.005653130 -0.000005249 3 6 0.005203144 -0.003677418 -0.000000496 4 6 -0.004669245 0.005120267 0.000005402 5 6 -0.004669248 -0.005120124 0.000005061 6 6 0.005203004 0.003677334 0.000000051 7 6 0.003293737 -0.000349260 0.000010271 8 6 0.003293521 0.000349070 0.000011665 9 1 -0.001202749 0.000577700 -0.000012550 10 1 0.000144988 0.000355943 0.000005675 11 1 0.000145040 -0.000355941 0.000005632 12 1 -0.001202828 -0.000577724 -0.000012648 13 1 -0.000995376 0.001113614 0.000004685 14 1 -0.001926325 -0.000949351 -0.000008768 15 1 -0.000995366 -0.001113511 0.000005133 16 1 -0.001926263 0.000949512 -0.000008030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005653243 RMS 0.002418129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004944177 RMS 0.001264410 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-03 DEPred=-3.06D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8114D-01 Trust test= 9.53D-01 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00904 0.01372 0.01488 0.01707 0.01800 Eigenvalues --- 0.02003 0.02042 0.02201 0.02490 0.02873 Eigenvalues --- 0.02873 0.02873 0.02873 0.13417 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16404 0.22000 0.22332 0.24448 0.25000 Eigenvalues --- 0.25080 0.32397 0.33204 0.33887 0.35375 Eigenvalues --- 0.35526 0.35550 0.35590 0.35637 0.35679 Eigenvalues --- 0.36176 0.36201 0.37526 0.55162 0.56951 Eigenvalues --- 0.57052 0.64219 RFO step: Lambda=-3.40809980D-04 EMin= 9.04469987D-03 Quartic linear search produced a step of -0.02229. Iteration 1 RMS(Cart)= 0.00532338 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79606 0.00494 0.00078 0.01259 0.01338 2.80943 R2 2.78522 -0.00103 0.00033 -0.00383 -0.00351 2.78171 R3 2.54238 -0.00003 -0.00020 0.00063 0.00043 2.54281 R4 2.78522 -0.00103 0.00033 -0.00383 -0.00351 2.78171 R5 2.54238 -0.00003 -0.00020 0.00063 0.00043 2.54281 R6 2.55440 -0.00485 -0.00064 -0.00609 -0.00673 2.54766 R7 2.05631 0.00058 -0.00018 0.00222 0.00204 2.05835 R8 2.74511 0.00360 0.00095 0.00624 0.00718 2.75230 R9 2.05622 0.00029 -0.00023 0.00161 0.00138 2.05760 R10 2.55440 -0.00485 -0.00064 -0.00609 -0.00673 2.54766 R11 2.05622 0.00029 -0.00023 0.00161 0.00138 2.05760 R12 2.05631 0.00058 -0.00018 0.00222 0.00204 2.05835 R13 2.03773 0.00046 0.00000 0.00124 0.00124 2.03897 R14 2.04395 -0.00097 0.00007 -0.00291 -0.00283 2.04111 R15 2.03773 0.00046 0.00000 0.00124 0.00124 2.03897 R16 2.04395 -0.00097 0.00007 -0.00291 -0.00283 2.04111 A1 2.04762 -0.00069 0.00010 -0.00207 -0.00197 2.04564 A2 2.14287 0.00064 0.00042 0.00053 0.00096 2.14383 A3 2.09270 0.00005 -0.00052 0.00154 0.00102 2.09372 A4 2.04762 -0.00069 0.00010 -0.00207 -0.00197 2.04564 A5 2.14287 0.00064 0.00042 0.00053 0.00096 2.14383 A6 2.09270 0.00005 -0.00052 0.00154 0.00102 2.09372 A7 2.12912 0.00025 -0.00039 0.00234 0.00195 2.13108 A8 2.04451 -0.00136 0.00119 -0.01220 -0.01101 2.03350 A9 2.10955 0.00111 -0.00081 0.00986 0.00906 2.11861 A10 2.10645 0.00044 0.00029 -0.00027 0.00002 2.10647 A11 2.12766 -0.00048 -0.00093 0.00131 0.00038 2.12804 A12 2.04908 0.00004 0.00063 -0.00104 -0.00040 2.04868 A13 2.10645 0.00044 0.00029 -0.00027 0.00002 2.10647 A14 2.04909 0.00004 0.00063 -0.00104 -0.00040 2.04868 A15 2.12766 -0.00048 -0.00093 0.00131 0.00038 2.12804 A16 2.12912 0.00025 -0.00039 0.00234 0.00195 2.13108 A17 2.04451 -0.00136 0.00119 -0.01220 -0.01101 2.03350 A18 2.10955 0.00111 -0.00081 0.00986 0.00906 2.11861 A19 2.15114 0.00062 -0.00007 0.00405 0.00398 2.15512 A20 2.13465 0.00165 -0.00066 0.01237 0.01170 2.14635 A21 1.99740 -0.00227 0.00073 -0.01641 -0.01568 1.98171 A22 2.15114 0.00062 -0.00007 0.00405 0.00398 2.15512 A23 2.13465 0.00165 -0.00066 0.01237 0.01170 2.14635 A24 1.99740 -0.00227 0.00073 -0.01642 -0.01569 1.98171 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.14127 0.00000 0.00000 0.00012 0.00012 3.14139 D3 -3.14142 0.00000 0.00000 -0.00011 -0.00012 -3.14154 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 -0.00077 0.00001 -0.00001 0.00043 0.00041 -0.00036 D6 3.14086 0.00001 -0.00001 0.00036 0.00035 3.14121 D7 3.14059 0.00001 -0.00001 0.00054 0.00053 3.14112 D8 -0.00097 0.00001 -0.00001 0.00048 0.00047 -0.00050 D9 0.00018 0.00000 0.00001 -0.00012 -0.00012 0.00006 D10 -3.14137 -0.00001 0.00000 -0.00015 -0.00015 -3.14152 D11 -3.14117 0.00000 0.00001 -0.00025 -0.00024 -3.14140 D12 0.00047 -0.00001 0.00000 -0.00028 -0.00027 0.00020 D13 0.00087 -0.00001 0.00001 -0.00043 -0.00042 0.00045 D14 -3.14076 -0.00001 0.00001 -0.00036 -0.00035 -3.14112 D15 -3.14048 -0.00001 0.00001 -0.00054 -0.00053 -3.14100 D16 0.00107 -0.00001 0.00001 -0.00047 -0.00046 0.00061 D17 -0.00018 0.00000 -0.00001 0.00012 0.00011 -0.00007 D18 3.14136 0.00001 0.00000 0.00017 0.00017 3.14153 D19 3.14115 0.00000 -0.00001 0.00023 0.00023 3.14138 D20 -0.00049 0.00001 0.00000 0.00029 0.00028 -0.00021 D21 -0.00085 0.00001 -0.00001 0.00044 0.00043 -0.00042 D22 3.14099 0.00001 0.00000 0.00024 0.00023 3.14122 D23 3.14079 0.00001 -0.00001 0.00037 0.00036 3.14115 D24 -0.00055 0.00000 0.00000 0.00016 0.00016 -0.00039 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 -3.14137 0.00000 0.00001 -0.00020 -0.00019 -3.14156 D27 3.14133 0.00000 -0.00001 0.00020 0.00019 3.14152 D28 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 0.00084 -0.00001 0.00001 -0.00044 -0.00043 0.00042 D30 -3.14078 -0.00001 0.00001 -0.00037 -0.00037 -3.14115 D31 -3.14100 -0.00001 0.00000 -0.00023 -0.00023 -3.14123 D32 0.00056 0.00000 0.00000 -0.00017 -0.00017 0.00039 Item Value Threshold Converged? Maximum Force 0.004944 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.017671 0.001800 NO RMS Displacement 0.005320 0.001200 NO Predicted change in Energy=-1.721974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076073 0.640413 -0.000219 2 6 0 -0.076072 2.127101 -0.000225 3 6 0 1.233086 2.800109 -0.000036 4 6 0 2.392410 2.111983 -0.000382 5 6 0 2.392410 0.655530 -0.000435 6 6 0 1.233086 -0.032596 -0.000115 7 6 0 -1.206726 -0.089141 -0.000442 8 6 0 -1.206726 2.856655 -0.000551 9 1 0 1.219860 3.889260 0.000420 10 1 0 3.359261 2.612740 -0.000582 11 1 0 3.359260 0.154773 -0.000691 12 1 0 1.219860 -1.121746 0.000264 13 1 0 -2.194788 2.423160 -0.000894 14 1 0 -1.209456 3.936763 -0.000496 15 1 0 -2.194788 0.344354 -0.000698 16 1 0 -1.209456 -1.169249 -0.000376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486688 0.000000 3 C 2.525507 1.472018 0.000000 4 C 2.873835 2.468529 1.348166 0.000000 5 C 2.468529 2.873835 2.437879 1.456453 0.000000 6 C 1.472018 2.525507 2.832705 2.437879 1.348166 7 C 1.345595 2.487992 3.781594 4.218854 3.675366 8 C 2.487992 1.345595 2.440467 3.675366 4.218854 9 H 3.497778 2.187384 1.089231 2.129222 3.439751 10 H 3.961261 3.469490 2.134414 1.088833 2.182996 11 H 3.469490 3.961261 3.393880 2.182996 1.088833 12 H 2.187384 3.497778 3.921878 3.439751 2.129222 13 H 2.768960 2.139300 3.448538 4.597741 4.915984 14 H 3.485754 2.135284 2.694066 4.037730 4.872364 15 H 2.139301 2.768961 4.216759 4.915985 4.597741 16 H 2.135284 3.485754 4.660667 4.872364 4.037730 6 7 8 9 10 6 C 0.000000 7 C 2.440467 0.000000 8 C 3.781594 2.945796 0.000000 9 H 3.921878 4.660043 2.637156 0.000000 10 H 3.393880 5.305506 4.572497 2.491292 0.000000 11 H 2.134414 4.572496 5.305506 4.303885 2.457968 12 H 1.089231 2.637156 4.660043 5.011007 4.303885 13 H 4.216759 2.699615 1.078974 3.716083 5.557283 14 H 4.660667 4.025905 1.080111 2.429780 4.756701 15 H 3.448538 1.078974 2.699616 4.922010 5.999419 16 H 2.694066 1.080112 4.025905 5.611604 5.930988 11 12 13 14 15 11 H 0.000000 12 H 2.491292 0.000000 13 H 5.999419 4.922010 0.000000 14 H 5.930988 5.611604 1.806066 0.000000 15 H 5.557283 3.716083 2.078806 3.725088 0.000000 16 H 4.756701 2.429781 3.725088 5.106012 1.806066 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.620039 -0.743344 -0.000093 2 6 0 0.620039 0.743344 -0.000087 3 6 0 -0.689119 1.416353 -0.000276 4 6 0 -1.848444 0.728227 0.000070 5 6 0 -1.848444 -0.728227 0.000123 6 6 0 -0.689119 -1.416353 -0.000197 7 6 0 1.750692 -1.472898 0.000130 8 6 0 1.750692 1.472898 0.000238 9 1 0 -0.675893 2.505503 -0.000733 10 1 0 -2.815294 1.228984 0.000269 11 1 0 -2.815294 -1.228984 0.000378 12 1 0 -0.675894 -2.505503 -0.000576 13 1 0 2.738755 1.039403 0.000582 14 1 0 1.753423 2.553006 0.000184 15 1 0 2.738755 -1.039403 0.000386 16 1 0 1.753422 -2.553006 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2145994 2.3576313 1.3601089 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6715160877 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873226310765E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0035 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 -0.002309512 -0.001087579 -0.000002151 2 6 -0.002309491 0.001087658 -0.000002648 3 6 0.002091996 -0.000902995 0.000005302 4 6 -0.001004868 0.001626281 -0.000003822 5 6 -0.001004883 -0.001626258 -0.000004065 6 6 0.002092031 0.000902961 0.000005078 7 6 0.002564814 0.001210979 0.000003898 8 6 0.002564862 -0.001211108 0.000003664 9 1 -0.000143405 0.000358253 -0.000008433 10 1 -0.000042954 -0.000040622 0.000005930 11 1 -0.000042935 0.000040617 0.000005994 12 1 -0.000143413 -0.000358250 -0.000008409 13 1 -0.000471243 0.000368309 0.000002534 14 1 -0.000684878 -0.000361663 -0.000002544 15 1 -0.000471252 -0.000368266 0.000002342 16 1 -0.000684867 0.000361685 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564862 RMS 0.001010740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836748 RMS 0.000470607 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-04 DEPred=-1.72D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 8.0917D-01 1.2017D-01 Trust test= 1.19D+00 RLast= 4.01D-02 DXMaxT set to 4.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.01373 0.01489 0.01711 0.01801 Eigenvalues --- 0.02014 0.02043 0.02206 0.02490 0.02873 Eigenvalues --- 0.02873 0.02873 0.02873 0.09956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16151 Eigenvalues --- 0.16330 0.22000 0.22298 0.24445 0.25000 Eigenvalues --- 0.25122 0.32517 0.33205 0.34860 0.35447 Eigenvalues --- 0.35526 0.35550 0.35590 0.35679 0.35869 Eigenvalues --- 0.36181 0.36201 0.38522 0.55169 0.57052 Eigenvalues --- 0.57324 0.64279 RFO step: Lambda=-4.74333646D-05 EMin= 9.04646031D-03 Quartic linear search produced a step of 0.24698. Iteration 1 RMS(Cart)= 0.00374973 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80943 -0.00006 0.00330 -0.00220 0.00110 2.81053 R2 2.78171 0.00083 -0.00087 0.00317 0.00230 2.78401 R3 2.54281 -0.00184 0.00011 -0.00391 -0.00380 2.53901 R4 2.78171 0.00083 -0.00087 0.00317 0.00230 2.78401 R5 2.54281 -0.00184 0.00011 -0.00391 -0.00380 2.53901 R6 2.54766 -0.00121 -0.00166 -0.00137 -0.00303 2.54463 R7 2.05835 0.00036 0.00050 0.00121 0.00171 2.06006 R8 2.75230 0.00098 0.00177 0.00177 0.00355 2.75585 R9 2.05760 -0.00006 0.00034 -0.00014 0.00020 2.05779 R10 2.54766 -0.00121 -0.00166 -0.00137 -0.00303 2.54463 R11 2.05760 -0.00006 0.00034 -0.00014 0.00020 2.05779 R12 2.05835 0.00036 0.00050 0.00121 0.00171 2.06006 R13 2.03897 0.00028 0.00031 0.00085 0.00116 2.04012 R14 2.04111 -0.00036 -0.00070 -0.00103 -0.00173 2.03938 R15 2.03897 0.00028 0.00031 0.00085 0.00116 2.04012 R16 2.04111 -0.00036 -0.00070 -0.00103 -0.00173 2.03938 A1 2.04564 -0.00015 -0.00049 -0.00036 -0.00084 2.04480 A2 2.14383 -0.00040 0.00024 -0.00263 -0.00240 2.14143 A3 2.09372 0.00055 0.00025 0.00299 0.00324 2.09696 A4 2.04564 -0.00015 -0.00049 -0.00036 -0.00084 2.04480 A5 2.14383 -0.00040 0.00024 -0.00263 -0.00240 2.14143 A6 2.09372 0.00055 0.00025 0.00299 0.00324 2.09696 A7 2.13108 0.00010 0.00048 0.00069 0.00117 2.13225 A8 2.03350 -0.00019 -0.00272 -0.00128 -0.00400 2.02950 A9 2.11861 0.00009 0.00224 0.00059 0.00283 2.12144 A10 2.10647 0.00005 0.00000 -0.00033 -0.00033 2.10614 A11 2.12804 -0.00001 0.00009 0.00094 0.00104 2.12907 A12 2.04868 -0.00004 -0.00010 -0.00061 -0.00071 2.04797 A13 2.10647 0.00005 0.00000 -0.00033 -0.00033 2.10614 A14 2.04868 -0.00004 -0.00010 -0.00061 -0.00071 2.04797 A15 2.12804 -0.00001 0.00009 0.00094 0.00104 2.12907 A16 2.13108 0.00010 0.00048 0.00069 0.00117 2.13225 A17 2.03350 -0.00019 -0.00272 -0.00128 -0.00400 2.02950 A18 2.11861 0.00009 0.00224 0.00059 0.00283 2.12144 A19 2.15512 0.00025 0.00098 0.00159 0.00257 2.15769 A20 2.14635 0.00058 0.00289 0.00384 0.00673 2.15309 A21 1.98171 -0.00082 -0.00387 -0.00543 -0.00930 1.97241 A22 2.15512 0.00025 0.00098 0.00159 0.00257 2.15769 A23 2.14635 0.00058 0.00289 0.00384 0.00673 2.15309 A24 1.98171 -0.00082 -0.00387 -0.00543 -0.00930 1.97241 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.14139 0.00000 0.00003 0.00007 0.00010 3.14149 D3 -3.14154 0.00000 -0.00003 -0.00007 -0.00010 3.14154 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 -0.00036 0.00000 0.00010 0.00018 0.00029 -0.00007 D6 3.14121 0.00000 0.00009 0.00020 0.00029 3.14150 D7 3.14112 0.00000 0.00013 0.00025 0.00038 3.14150 D8 -0.00050 0.00000 0.00012 0.00027 0.00038 -0.00012 D9 0.00006 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 D10 -3.14152 0.00000 -0.00004 -0.00004 -0.00008 3.14159 D11 -3.14140 0.00000 -0.00006 -0.00011 -0.00017 -3.14158 D12 0.00020 0.00000 -0.00007 -0.00011 -0.00018 0.00002 D13 0.00045 0.00000 -0.00010 -0.00018 -0.00028 0.00017 D14 -3.14112 0.00000 -0.00009 -0.00020 -0.00028 -3.14140 D15 -3.14100 0.00000 -0.00013 -0.00025 -0.00038 -3.14139 D16 0.00061 0.00000 -0.00011 -0.00027 -0.00039 0.00022 D17 -0.00007 0.00000 0.00003 0.00005 0.00008 0.00001 D18 3.14153 0.00000 0.00004 0.00003 0.00007 -3.14159 D19 3.14138 0.00000 0.00006 0.00013 0.00018 3.14156 D20 -0.00021 0.00000 0.00007 0.00011 0.00018 -0.00003 D21 -0.00042 0.00000 0.00011 0.00019 0.00029 -0.00013 D22 3.14122 0.00000 0.00006 0.00019 0.00025 3.14147 D23 3.14115 0.00000 0.00009 0.00021 0.00030 3.14145 D24 -0.00039 0.00000 0.00004 0.00021 0.00025 -0.00014 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 -3.14156 0.00000 -0.00005 0.00001 -0.00004 3.14158 D27 3.14152 0.00000 0.00005 -0.00001 0.00004 3.14156 D28 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 0.00042 0.00000 -0.00011 -0.00019 -0.00029 0.00012 D30 -3.14115 0.00000 -0.00009 -0.00020 -0.00029 -3.14144 D31 -3.14123 0.00000 -0.00006 -0.00020 -0.00025 -3.14148 D32 0.00039 0.00000 -0.00004 -0.00021 -0.00025 0.00014 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.016502 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-3.201199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074902 0.640122 -0.000329 2 6 0 -0.074902 2.127392 -0.000338 3 6 0 1.235905 2.799852 -0.000198 4 6 0 2.394072 2.112922 -0.000265 5 6 0 2.394072 0.654591 -0.000318 6 6 0 1.235905 -0.032338 -0.000276 7 6 0 -1.205609 -0.085633 -0.000393 8 6 0 -1.205608 2.853148 -0.000503 9 1 0 1.219232 3.889863 -0.000021 10 1 0 3.361371 2.613039 -0.000271 11 1 0 3.361371 0.154474 -0.000380 12 1 0 1.219232 -1.122349 -0.000175 13 1 0 -2.194307 2.419579 -0.000635 14 1 0 -1.218188 3.932270 -0.000513 15 1 0 -2.194307 0.347935 -0.000448 16 1 0 -1.218189 -1.164756 -0.000394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487270 0.000000 3 C 2.526391 1.473234 0.000000 4 C 2.874887 2.469017 1.346560 0.000000 5 C 2.469017 2.874887 2.437928 1.458331 0.000000 6 C 1.473234 2.526391 2.832191 2.437928 1.346560 7 C 1.343584 2.485152 3.779817 4.217979 3.675001 8 C 2.485152 1.343584 2.442095 3.675001 4.217979 9 H 3.497942 2.186570 1.090138 2.130203 3.441981 10 H 3.962370 3.470422 2.133659 1.088937 2.184304 11 H 3.470422 3.962370 3.393469 2.184304 1.088937 12 H 2.186570 3.497942 3.922237 3.441981 2.130203 13 H 2.767371 2.139450 3.451226 4.598615 4.916137 14 H 3.485017 2.136513 2.702766 4.044558 4.877664 15 H 2.139450 2.767371 4.216427 4.916137 4.598615 16 H 2.136513 3.485017 4.662692 4.877664 4.044558 6 7 8 9 10 6 C 0.000000 7 C 2.442096 0.000000 8 C 3.779817 2.938781 0.000000 9 H 3.922237 4.656654 2.637164 0.000000 10 H 3.393469 5.304728 4.573287 2.493799 0.000000 11 H 2.133659 4.573287 5.304728 4.306029 2.458565 12 H 1.090138 2.637164 4.656654 5.012212 4.306029 13 H 4.216427 2.693254 1.079586 3.716717 5.559045 14 H 4.662692 4.017923 1.079196 2.437790 4.765788 15 H 3.451226 1.079586 2.693254 4.919096 5.999688 16 H 2.702766 1.079196 4.017923 5.611612 5.936675 11 12 13 14 15 11 H 0.000000 12 H 2.493799 0.000000 13 H 5.999688 4.919096 0.000000 14 H 5.936674 5.611612 1.800289 0.000000 15 H 5.559045 3.716717 2.071645 3.714871 0.000000 16 H 4.765788 2.437790 3.714871 5.097026 1.800289 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.620078 -0.743635 -0.000003 2 6 0 0.620078 0.743635 0.000006 3 6 0 -0.690730 1.416095 -0.000133 4 6 0 -1.848897 0.729165 -0.000066 5 6 0 -1.848897 -0.729166 -0.000013 6 6 0 -0.690730 -1.416095 -0.000055 7 6 0 1.750784 -1.469390 0.000062 8 6 0 1.750784 1.469391 0.000171 9 1 0 -0.674057 2.506106 -0.000310 10 1 0 -2.816196 1.229283 -0.000060 11 1 0 -2.816196 -1.229283 0.000048 12 1 0 -0.674057 -2.506106 -0.000156 13 1 0 2.739482 1.035822 0.000304 14 1 0 1.763364 2.548513 0.000181 15 1 0 2.739482 -1.035822 0.000116 16 1 0 1.763364 -2.548513 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2202438 2.3555957 1.3604395 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6824630155 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872918756086E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 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 -0.000028685 0.000029128 0.000000213 2 6 -0.000028675 -0.000029139 0.000000609 3 6 -0.000206887 0.000244716 0.000001743 4 6 0.000290990 -0.000084835 -0.000002009 5 6 0.000290984 0.000084825 -0.000001906 6 6 -0.000206889 -0.000244713 0.000001923 7 6 0.000231967 -0.000032481 0.000000866 8 6 0.000231949 0.000032495 0.000001206 9 1 0.000107784 -0.000034374 -0.000003124 10 1 -0.000085292 -0.000107096 0.000002145 11 1 -0.000085293 0.000107095 0.000002096 12 1 0.000107788 0.000034384 -0.000003145 13 1 -0.000242289 0.000015303 -0.000000161 14 1 -0.000067585 0.000151026 -0.000000316 15 1 -0.000242285 -0.000015298 0.000000014 16 1 -0.000067581 -0.000151035 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290990 RMS 0.000123991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317716 RMS 0.000104344 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-3.20D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.0917D-01 6.3845D-02 Trust test= 9.61D-01 RLast= 2.13D-02 DXMaxT set to 4.81D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00905 0.01373 0.01490 0.01712 0.01802 Eigenvalues --- 0.02017 0.02044 0.02208 0.02491 0.02873 Eigenvalues --- 0.02873 0.02873 0.02873 0.09302 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16196 Eigenvalues --- 0.16376 0.22000 0.22295 0.24444 0.25000 Eigenvalues --- 0.25919 0.32333 0.33205 0.34932 0.35268 Eigenvalues --- 0.35526 0.35590 0.35634 0.35679 0.35714 Eigenvalues --- 0.36201 0.36426 0.38716 0.55169 0.57052 Eigenvalues --- 0.59864 0.64771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.36434599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96008 0.03992 Iteration 1 RMS(Cart)= 0.00110271 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81053 0.00032 -0.00004 0.00095 0.00091 2.81144 R2 2.78401 0.00016 -0.00009 0.00063 0.00054 2.78455 R3 2.53901 0.00017 0.00015 0.00003 0.00018 2.53919 R4 2.78401 0.00016 -0.00009 0.00063 0.00054 2.78455 R5 2.53901 0.00017 0.00015 0.00003 0.00018 2.53919 R6 2.54463 0.00021 0.00012 0.00017 0.00029 2.54492 R7 2.06006 -0.00004 -0.00007 0.00001 -0.00006 2.06001 R8 2.75585 -0.00013 -0.00014 -0.00016 -0.00030 2.75554 R9 2.05779 -0.00012 -0.00001 -0.00033 -0.00033 2.05746 R10 2.54463 0.00021 0.00012 0.00017 0.00029 2.54492 R11 2.05779 -0.00012 -0.00001 -0.00033 -0.00033 2.05746 R12 2.06006 -0.00004 -0.00007 0.00001 -0.00006 2.06001 R13 2.04012 0.00022 -0.00005 0.00065 0.00060 2.04072 R14 2.03938 0.00015 0.00007 0.00030 0.00037 2.03976 R15 2.04012 0.00022 -0.00005 0.00065 0.00060 2.04072 R16 2.03938 0.00015 0.00007 0.00030 0.00037 2.03976 A1 2.04480 -0.00005 0.00003 -0.00022 -0.00018 2.04462 A2 2.14143 0.00023 0.00010 0.00070 0.00080 2.14222 A3 2.09696 -0.00018 -0.00013 -0.00048 -0.00061 2.09634 A4 2.04480 -0.00005 0.00003 -0.00022 -0.00018 2.04462 A5 2.14143 0.00023 0.00010 0.00070 0.00080 2.14222 A6 2.09696 -0.00018 -0.00013 -0.00048 -0.00061 2.09634 A7 2.13225 0.00001 -0.00005 0.00011 0.00007 2.13231 A8 2.02950 0.00011 0.00016 0.00040 0.00056 2.03007 A9 2.12144 -0.00012 -0.00011 -0.00052 -0.00063 2.12080 A10 2.10614 0.00004 0.00001 0.00010 0.00011 2.10626 A11 2.12907 0.00004 -0.00004 0.00036 0.00032 2.12940 A12 2.04797 -0.00008 0.00003 -0.00047 -0.00044 2.04753 A13 2.10614 0.00004 0.00001 0.00010 0.00011 2.10626 A14 2.04797 -0.00008 0.00003 -0.00047 -0.00044 2.04753 A15 2.12907 0.00004 -0.00004 0.00036 0.00032 2.12940 A16 2.13225 0.00001 -0.00005 0.00011 0.00007 2.13231 A17 2.02950 0.00011 0.00016 0.00040 0.00056 2.03007 A18 2.12144 -0.00012 -0.00011 -0.00052 -0.00063 2.12080 A19 2.15769 0.00011 -0.00010 0.00080 0.00070 2.15839 A20 2.15309 0.00001 -0.00027 0.00050 0.00023 2.15332 A21 1.97241 -0.00012 0.00037 -0.00130 -0.00093 1.97148 A22 2.15769 0.00011 -0.00010 0.00080 0.00070 2.15839 A23 2.15309 0.00001 -0.00027 0.00050 0.00023 2.15332 A24 1.97241 -0.00012 0.00037 -0.00130 -0.00093 1.97148 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D3 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14154 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 -0.00007 0.00000 -0.00001 0.00006 0.00005 -0.00002 D6 3.14150 0.00000 -0.00001 0.00008 0.00007 3.14157 D7 3.14150 0.00000 -0.00002 0.00008 0.00006 3.14156 D8 -0.00012 0.00000 -0.00002 0.00009 0.00008 -0.00004 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D11 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D12 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D13 0.00017 0.00000 0.00001 -0.00007 -0.00006 0.00012 D14 -3.14140 0.00000 0.00001 -0.00008 -0.00007 -3.14148 D15 -3.14139 0.00000 0.00002 -0.00007 -0.00006 -3.14145 D16 0.00022 0.00000 0.00002 -0.00009 -0.00008 0.00015 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14157 D20 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D21 -0.00013 0.00000 -0.00001 0.00007 0.00006 -0.00007 D22 3.14147 0.00000 -0.00001 0.00007 0.00006 3.14153 D23 3.14145 0.00000 -0.00001 0.00009 0.00007 3.14152 D24 -0.00014 0.00000 -0.00001 0.00009 0.00008 -0.00006 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D28 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 0.00012 0.00000 0.00001 -0.00007 -0.00006 0.00007 D30 -3.14144 0.00000 0.00001 -0.00009 -0.00008 -3.14152 D31 -3.14148 0.00000 0.00001 -0.00007 -0.00006 -3.14154 D32 0.00014 0.00000 0.00001 -0.00009 -0.00008 0.00006 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004804 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-1.249671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075357 0.639881 -0.000338 2 6 0 -0.075357 2.127633 -0.000345 3 6 0 1.235825 2.799984 -0.000225 4 6 0 2.394047 2.112842 -0.000246 5 6 0 2.394047 0.654672 -0.000298 6 6 0 1.235825 -0.032470 -0.000303 7 6 0 -1.205567 -0.086826 -0.000381 8 6 0 -1.205567 2.854340 -0.000489 9 1 0 1.219966 3.889977 -0.000118 10 1 0 3.361407 2.612454 -0.000212 11 1 0 3.361406 0.155059 -0.000320 12 1 0 1.219966 -1.122464 -0.000273 13 1 0 -2.195203 2.422122 -0.000606 14 1 0 -1.217542 3.933667 -0.000505 15 1 0 -2.195203 0.345393 -0.000414 16 1 0 -1.217542 -1.166152 -0.000385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.526904 1.473518 0.000000 4 C 2.875338 2.469448 1.346715 0.000000 5 C 2.469448 2.875338 2.438000 1.458170 0.000000 6 C 1.473518 2.526904 2.832454 2.438000 1.346715 7 C 1.343681 2.486203 3.780750 4.218502 3.675192 8 C 2.486203 1.343681 2.441998 3.675192 4.218502 9 H 3.498713 2.187172 1.090109 2.129948 3.441754 10 H 3.962624 3.470792 2.133838 1.088760 2.183735 11 H 3.470792 3.962624 3.393188 2.183735 1.088760 12 H 2.187172 3.498713 3.922480 3.441754 2.129948 13 H 2.769500 2.140203 3.451773 4.599660 4.917834 14 H 3.486203 2.136900 2.702637 4.044623 4.878051 15 H 2.140203 2.769500 4.218646 4.917834 4.599660 16 H 2.136900 3.486203 4.663609 4.878051 4.044623 6 7 8 9 10 6 C 0.000000 7 C 2.441998 0.000000 8 C 3.780750 2.941166 0.000000 9 H 3.922480 4.658130 2.637377 0.000000 10 H 3.393188 5.305032 4.573375 2.493559 0.000000 11 H 2.133838 4.573375 5.305032 4.305274 2.457395 12 H 1.090109 2.637377 4.658130 5.012441 4.305274 13 H 4.218646 2.697072 1.079904 3.717255 5.559869 14 H 4.663609 4.020510 1.079393 2.437899 4.765750 15 H 3.451773 1.079904 2.697072 4.922140 6.001290 16 H 2.702637 1.079393 4.020510 5.613011 5.936720 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 6.001290 4.922140 0.000000 14 H 5.936720 5.613011 1.800164 0.000000 15 H 5.559869 3.717255 2.076729 3.719077 0.000000 16 H 4.765750 2.437899 3.719077 5.099819 1.800164 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.620440 -0.743876 0.000006 2 6 0 0.620440 0.743876 0.000013 3 6 0 -0.690743 1.416227 -0.000107 4 6 0 -1.848964 0.729085 -0.000086 5 6 0 -1.848964 -0.729085 -0.000034 6 6 0 -0.690743 -1.416227 -0.000029 7 6 0 1.750650 -1.470583 0.000049 8 6 0 1.750650 1.470583 0.000157 9 1 0 -0.674883 2.506221 -0.000214 10 1 0 -2.816324 1.228697 -0.000120 11 1 0 -2.816324 -1.228697 -0.000012 12 1 0 -0.674883 -2.506221 -0.000059 13 1 0 2.740286 1.038364 0.000274 14 1 0 1.762624 2.549910 0.000174 15 1 0 2.740286 -1.038364 0.000083 16 1 0 1.762624 -2.549909 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177401 2.3554497 1.3599438 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6614922068 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906597561E-01 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 1.0035 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 -0.000017134 0.000134766 0.000000029 2 6 -0.000017136 -0.000134761 -0.000000221 3 6 -0.000146134 0.000030401 0.000000634 4 6 0.000035365 0.000025426 -0.000000433 5 6 0.000035373 -0.000025423 -0.000000495 6 6 -0.000146138 -0.000030406 0.000000518 7 6 0.000171103 0.000126661 0.000000386 8 6 0.000171108 -0.000126662 0.000000234 9 1 0.000035342 -0.000038454 -0.000001400 10 1 -0.000029890 -0.000015576 0.000000832 11 1 -0.000029890 0.000015576 0.000000858 12 1 0.000035344 0.000038455 -0.000001371 13 1 -0.000033046 0.000009981 0.000000177 14 1 -0.000015610 0.000045556 0.000000122 15 1 -0.000033046 -0.000009980 0.000000097 16 1 -0.000015610 -0.000045559 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171108 RMS 0.000063025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202096 RMS 0.000041535 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-06 DEPred=-1.25D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-03 DXNew= 8.0917D-01 9.4855D-03 Trust test= 9.73D-01 RLast= 3.16D-03 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00905 0.01372 0.01490 0.01712 0.01802 Eigenvalues --- 0.02016 0.02045 0.02207 0.02490 0.02873 Eigenvalues --- 0.02873 0.02873 0.02873 0.09233 0.13882 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16382 0.22000 0.22283 0.24242 0.24444 Eigenvalues --- 0.25000 0.33205 0.33853 0.34883 0.35240 Eigenvalues --- 0.35526 0.35590 0.35636 0.35679 0.35804 Eigenvalues --- 0.36201 0.38206 0.40537 0.55170 0.57052 Eigenvalues --- 0.62200 0.71137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.89501632D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97313 0.02589 0.00098 Iteration 1 RMS(Cart)= 0.00016861 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81144 -0.00020 -0.00003 -0.00041 -0.00044 2.81101 R2 2.78455 -0.00009 -0.00002 -0.00020 -0.00022 2.78433 R3 2.53919 -0.00014 0.00000 -0.00019 -0.00020 2.53899 R4 2.78455 -0.00009 -0.00002 -0.00020 -0.00022 2.78433 R5 2.53919 -0.00014 0.00000 -0.00019 -0.00020 2.53899 R6 2.54492 0.00000 0.00000 0.00002 0.00002 2.54494 R7 2.06001 -0.00004 0.00000 -0.00012 -0.00012 2.05989 R8 2.75554 0.00000 0.00000 -0.00001 -0.00001 2.75553 R9 2.05746 -0.00003 0.00001 -0.00014 -0.00013 2.05733 R10 2.54492 0.00000 0.00000 0.00002 0.00002 2.54494 R11 2.05746 -0.00003 0.00001 -0.00014 -0.00013 2.05733 R12 2.06001 -0.00004 0.00000 -0.00012 -0.00012 2.05989 R13 2.04072 0.00003 -0.00002 0.00016 0.00014 2.04087 R14 2.03976 0.00005 -0.00001 0.00018 0.00017 2.03993 R15 2.04072 0.00003 -0.00002 0.00016 0.00014 2.04087 R16 2.03976 0.00005 -0.00001 0.00018 0.00017 2.03993 A1 2.04462 0.00004 0.00001 0.00010 0.00011 2.04473 A2 2.14222 0.00000 -0.00002 0.00014 0.00012 2.14234 A3 2.09634 -0.00004 0.00001 -0.00024 -0.00023 2.09612 A4 2.04462 0.00004 0.00001 0.00010 0.00011 2.04473 A5 2.14222 0.00000 -0.00002 0.00014 0.00012 2.14234 A6 2.09634 -0.00004 0.00001 -0.00024 -0.00023 2.09612 A7 2.13231 -0.00002 0.00000 -0.00008 -0.00008 2.13223 A8 2.03007 0.00005 -0.00001 0.00034 0.00033 2.03040 A9 2.12080 -0.00003 0.00001 -0.00026 -0.00025 2.12056 A10 2.10626 -0.00002 0.00000 -0.00002 -0.00003 2.10623 A11 2.12940 0.00001 -0.00001 0.00005 0.00005 2.12944 A12 2.04753 0.00001 0.00001 -0.00003 -0.00002 2.04751 A13 2.10626 -0.00002 0.00000 -0.00002 -0.00003 2.10623 A14 2.04753 0.00001 0.00001 -0.00003 -0.00002 2.04751 A15 2.12940 0.00001 -0.00001 0.00005 0.00005 2.12944 A16 2.13231 -0.00002 0.00000 -0.00008 -0.00008 2.13223 A17 2.03007 0.00005 -0.00001 0.00034 0.00033 2.03040 A18 2.12080 -0.00003 0.00001 -0.00026 -0.00025 2.12056 A19 2.15839 0.00002 -0.00002 0.00023 0.00021 2.15860 A20 2.15332 0.00001 -0.00001 0.00007 0.00006 2.15338 A21 1.97148 -0.00003 0.00003 -0.00030 -0.00027 1.97121 A22 2.15839 0.00002 -0.00002 0.00023 0.00021 2.15860 A23 2.15332 0.00001 -0.00001 0.00007 0.00006 2.15338 A24 1.97148 -0.00003 0.00003 -0.00030 -0.00027 1.97121 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.14149 0.00000 0.00000 0.00001 0.00001 3.14151 D3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D6 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D7 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D8 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00012 0.00000 0.00000 -0.00004 -0.00003 0.00008 D14 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D15 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14149 D16 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00009 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 D22 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D23 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D24 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00003 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D28 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D30 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D31 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D32 0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.601306D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3437 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.3437 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0794 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0799 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1479 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7404 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1117 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1479 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7404 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1725 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3144 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6795 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0055 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.315 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6795 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.315 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0055 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1725 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3144 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.5131 -DE/DX = 0.0 ! ! A19 A(1,7,15) 123.6666 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.376 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9574 -DE/DX = 0.0 ! ! A22 A(2,8,13) 123.6666 -DE/DX = 0.0 ! ! A23 A(2,8,14) 123.376 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9943 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.997 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0048 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0015 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0019 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0024 -DE/DX = 0.0 ! ! D9 D(2,1,7,15) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) 179.9994 -DE/DX = 0.0 ! ! D11 D(6,1,7,15) 180.0004 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) 0.0004 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0066 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9933 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9917 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0084 -DE/DX = 0.0 ! ! D17 D(1,2,8,13) 0.0003 -DE/DX = 0.0 ! ! D18 D(1,2,8,14) -179.9993 -DE/DX = 0.0 ! ! D19 D(3,2,8,13) 179.9985 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) -0.0011 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9966 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.9958 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0034 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9996 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9981 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0012 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0037 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9957 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.997 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075357 0.639881 -0.000338 2 6 0 -0.075357 2.127633 -0.000345 3 6 0 1.235825 2.799984 -0.000225 4 6 0 2.394047 2.112842 -0.000246 5 6 0 2.394047 0.654672 -0.000298 6 6 0 1.235825 -0.032470 -0.000303 7 6 0 -1.205567 -0.086826 -0.000381 8 6 0 -1.205567 2.854340 -0.000489 9 1 0 1.219966 3.889977 -0.000118 10 1 0 3.361407 2.612454 -0.000212 11 1 0 3.361406 0.155059 -0.000320 12 1 0 1.219966 -1.122464 -0.000273 13 1 0 -2.195203 2.422122 -0.000606 14 1 0 -1.217542 3.933667 -0.000505 15 1 0 -2.195203 0.345393 -0.000414 16 1 0 -1.217542 -1.166152 -0.000385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.526904 1.473518 0.000000 4 C 2.875338 2.469448 1.346715 0.000000 5 C 2.469448 2.875338 2.438000 1.458170 0.000000 6 C 1.473518 2.526904 2.832454 2.438000 1.346715 7 C 1.343681 2.486203 3.780750 4.218502 3.675192 8 C 2.486203 1.343681 2.441998 3.675192 4.218502 9 H 3.498713 2.187172 1.090109 2.129948 3.441754 10 H 3.962624 3.470792 2.133838 1.088760 2.183735 11 H 3.470792 3.962624 3.393188 2.183735 1.088760 12 H 2.187172 3.498713 3.922480 3.441754 2.129948 13 H 2.769500 2.140203 3.451773 4.599660 4.917834 14 H 3.486203 2.136900 2.702637 4.044623 4.878051 15 H 2.140203 2.769500 4.218646 4.917834 4.599660 16 H 2.136900 3.486203 4.663609 4.878051 4.044623 6 7 8 9 10 6 C 0.000000 7 C 2.441998 0.000000 8 C 3.780750 2.941166 0.000000 9 H 3.922480 4.658130 2.637377 0.000000 10 H 3.393188 5.305032 4.573375 2.493559 0.000000 11 H 2.133838 4.573375 5.305032 4.305274 2.457395 12 H 1.090109 2.637377 4.658130 5.012441 4.305274 13 H 4.218646 2.697072 1.079904 3.717255 5.559869 14 H 4.663609 4.020510 1.079393 2.437899 4.765750 15 H 3.451773 1.079904 2.697072 4.922140 6.001290 16 H 2.702637 1.079393 4.020510 5.613011 5.936720 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 6.001290 4.922140 0.000000 14 H 5.936720 5.613011 1.800164 0.000000 15 H 5.559869 3.717255 2.076729 3.719077 0.000000 16 H 4.765750 2.437899 3.719077 5.099819 1.800164 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.620440 -0.743876 0.000006 2 6 0 0.620440 0.743876 0.000013 3 6 0 -0.690743 1.416227 -0.000107 4 6 0 -1.848964 0.729085 -0.000086 5 6 0 -1.848964 -0.729085 -0.000034 6 6 0 -0.690743 -1.416227 -0.000029 7 6 0 1.750650 -1.470583 0.000049 8 6 0 1.750650 1.470583 0.000157 9 1 0 -0.674883 2.506221 -0.000214 10 1 0 -2.816324 1.228697 -0.000120 11 1 0 -2.816324 -1.228697 -0.000012 12 1 0 -0.674883 -2.506221 -0.000059 13 1 0 2.740286 1.038364 0.000274 14 1 0 1.762624 2.549910 0.000174 15 1 0 2.740286 -1.038364 0.000083 16 1 0 1.762624 -2.549909 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177401 2.3554497 1.3599438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08625 -1.00939 -0.98685 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76407 -0.71657 -0.62561 -0.60219 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52045 -0.50336 -0.48945 -0.48384 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39635 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19248 0.20047 Alpha virt. eigenvalues -- 0.20133 0.21486 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23029 0.23122 0.24286 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08625 -1.00939 -0.98685 -0.89955 -0.83293 1 1 C 1S 0.39179 -0.30094 -0.30430 0.14478 -0.16619 2 1PX -0.05122 -0.18266 0.00276 0.16521 0.24529 3 1PY 0.04417 -0.01642 0.20399 -0.09604 -0.06967 4 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 5 2 C 1S 0.39179 -0.30094 0.30430 -0.14478 -0.16619 6 1PX -0.05122 -0.18266 -0.00276 -0.16521 0.24529 7 1PY -0.04417 0.01642 0.20399 -0.09604 0.06967 8 1PZ 0.00000 -0.00002 0.00000 -0.00002 0.00003 9 3 C 1S 0.35021 0.13707 0.37811 0.28295 -0.21164 10 1PX 0.00334 -0.17976 0.03908 -0.19291 -0.15752 11 1PY -0.11791 -0.05532 -0.00093 -0.01406 0.01193 12 1PZ 0.00001 0.00000 0.00001 -0.00001 0.00000 13 4 C 1S 0.33449 0.36945 0.17348 0.28916 0.28444 14 1PX 0.11562 0.02835 0.08439 0.07220 -0.19077 15 1PY -0.04676 -0.06061 0.11963 0.18980 -0.12398 16 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 17 5 C 1S 0.33449 0.36945 -0.17348 -0.28916 0.28444 18 1PX 0.11562 0.02835 -0.08439 -0.07220 -0.19077 19 1PY 0.04676 0.06061 0.11963 0.18980 0.12398 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.35021 0.13707 -0.37811 -0.28295 -0.21164 22 1PX 0.00334 -0.17976 -0.03908 0.19291 -0.15752 23 1PY 0.11791 0.05532 -0.00093 -0.01406 -0.01193 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.18944 -0.33471 -0.30696 0.34888 0.29546 26 1PX -0.08803 0.06598 0.11072 -0.03694 0.10976 27 1PY 0.06198 -0.08584 -0.00852 0.00931 -0.00961 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 29 8 C 1S 0.18944 -0.33471 0.30696 -0.34888 0.29546 30 1PX -0.08803 0.06598 -0.11072 0.03694 0.10976 31 1PY -0.06198 0.08584 -0.00852 0.00931 0.00961 32 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 33 9 H 1S 0.10974 0.03177 0.17484 0.11639 -0.08739 34 10 H 1S 0.09879 0.14307 0.06985 0.14220 0.19343 35 11 H 1S 0.09879 0.14307 -0.06985 -0.14220 0.19343 36 12 H 1S 0.10974 0.03177 -0.17484 -0.11639 -0.08739 37 13 H 1S 0.06829 -0.14974 0.09084 -0.13845 0.19988 38 14 H 1S 0.06309 -0.11408 0.13963 -0.15526 0.14319 39 15 H 1S 0.06829 -0.14974 -0.09084 0.13845 0.19988 40 16 H 1S 0.06309 -0.11408 -0.13963 0.15526 0.14319 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71657 -0.62561 -0.60219 -0.58932 1 1 C 1S 0.22585 -0.19674 -0.09987 -0.02528 -0.21261 2 1PX 0.03480 0.16373 -0.13640 0.17016 -0.14843 3 1PY 0.30884 0.11170 0.08531 0.25889 0.08051 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.22585 0.19674 -0.09987 -0.02528 0.21261 6 1PX 0.03480 -0.16373 -0.13640 0.17016 0.14843 7 1PY -0.30884 0.11170 -0.08531 -0.25889 0.08051 8 1PZ 0.00000 -0.00002 0.00000 0.00001 0.00003 9 3 C 1S -0.27460 0.14277 -0.00844 0.07182 -0.17399 10 1PX 0.03772 0.28514 -0.06690 -0.28385 -0.02427 11 1PY -0.20851 0.01820 -0.28315 0.09959 -0.21992 12 1PZ 0.00001 0.00001 0.00002 -0.00003 0.00003 13 4 C 1S 0.09107 -0.23905 -0.02960 -0.02952 0.18595 14 1PX -0.10719 0.08584 0.35401 0.11201 -0.14400 15 1PY -0.20440 -0.14438 -0.13934 0.30660 0.08100 16 1PZ 0.00001 0.00001 0.00001 -0.00002 0.00000 17 5 C 1S 0.09107 0.23905 -0.02960 -0.02952 -0.18595 18 1PX -0.10719 -0.08584 0.35401 0.11201 0.14400 19 1PY 0.20440 -0.14438 0.13934 -0.30660 0.08100 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 6 C 1S -0.27460 -0.14277 -0.00844 0.07182 0.17399 22 1PX 0.03772 -0.28514 -0.06690 -0.28385 0.02427 23 1PY 0.20851 0.01820 0.28315 -0.09959 -0.21992 24 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 25 7 C 1S -0.17155 0.25633 0.08900 -0.03327 0.03292 26 1PX -0.05843 0.21602 0.26030 0.18546 0.26365 27 1PY 0.17955 -0.06768 -0.09414 0.29060 -0.24930 28 1PZ 0.00000 0.00001 0.00001 0.00001 0.00001 29 8 C 1S -0.17155 -0.25633 0.08900 -0.03327 -0.03292 30 1PX -0.05843 -0.21602 0.26030 0.18546 -0.26365 31 1PY -0.17955 -0.06768 0.09414 -0.29060 -0.24930 32 1PZ -0.00001 -0.00003 0.00004 0.00002 -0.00003 33 9 H 1S -0.25021 0.07876 -0.18657 0.09027 -0.24458 34 10 H 1S 0.04307 -0.19636 -0.26439 0.01046 0.20798 35 11 H 1S 0.04307 0.19636 -0.26439 0.01046 -0.20798 36 12 H 1S -0.25021 -0.07876 -0.18657 0.09027 0.24458 37 13 H 1S -0.07728 -0.21240 0.18375 0.17957 -0.11026 38 14 H 1S -0.18712 -0.16675 0.10387 -0.19964 -0.19289 39 15 H 1S -0.07728 0.21240 0.18375 0.17957 0.11026 40 16 H 1S -0.18712 0.16675 0.10387 -0.19964 0.19289 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52045 -0.50336 -0.48945 -0.48384 1 1 C 1S 0.04426 0.05549 0.00967 0.00004 0.06547 2 1PX -0.17402 -0.31511 0.15109 -0.00003 0.01657 3 1PY 0.01941 0.23673 0.04276 0.00007 0.17674 4 1PZ -0.00001 -0.00004 -0.00005 0.41174 -0.00018 5 2 C 1S -0.04426 0.05549 -0.00967 0.00002 0.06547 6 1PX 0.17402 -0.31511 -0.15109 -0.00006 0.01657 7 1PY 0.01941 -0.23673 0.04276 -0.00007 -0.17674 8 1PZ 0.00000 -0.00006 -0.00006 0.41174 -0.00018 9 3 C 1S -0.06602 0.02595 -0.07049 -0.00003 -0.07021 10 1PX 0.03301 0.20818 0.10455 -0.00009 -0.19888 11 1PY 0.45473 0.05475 -0.10579 -0.00005 -0.16504 12 1PZ -0.00005 -0.00002 -0.00001 0.36475 -0.00015 13 4 C 1S -0.02973 -0.05113 0.06322 -0.00001 -0.01590 14 1PX -0.30946 -0.28024 -0.13691 -0.00002 0.01275 15 1PY 0.02602 0.07347 0.01608 0.00022 0.39493 16 1PZ -0.00002 -0.00002 -0.00003 0.35663 -0.00018 17 5 C 1S 0.02973 -0.05113 -0.06322 -0.00001 -0.01590 18 1PX 0.30946 -0.28024 0.13691 -0.00001 0.01275 19 1PY 0.02602 -0.07347 0.01608 -0.00019 -0.39493 20 1PZ -0.00001 -0.00001 -0.00004 0.35663 -0.00015 21 6 C 1S 0.06602 0.02595 0.07049 -0.00002 -0.07021 22 1PX -0.03301 0.20818 -0.10455 -0.00007 -0.19888 23 1PY 0.45473 -0.05475 -0.10579 0.00009 0.16504 24 1PZ 0.00001 -0.00001 -0.00005 0.36475 -0.00016 25 7 C 1S 0.02315 -0.02342 0.03963 0.00002 0.02878 26 1PX 0.14703 0.33709 0.17553 -0.00002 -0.13712 27 1PY -0.02932 -0.12003 0.45639 -0.00006 -0.29352 28 1PZ 0.00001 0.00000 -0.00003 0.26503 -0.00013 29 8 C 1S -0.02315 -0.02342 -0.03963 0.00000 0.02878 30 1PX -0.14703 0.33709 -0.17553 -0.00011 -0.13712 31 1PY -0.02932 0.12003 0.45639 0.00017 0.29352 32 1PZ -0.00003 0.00003 -0.00004 0.26503 -0.00013 33 9 H 1S 0.29600 0.06041 -0.10480 -0.00008 -0.16435 34 10 H 1S 0.19282 0.18425 0.13422 0.00008 0.12238 35 11 H 1S -0.19282 0.18425 -0.13422 0.00007 0.12238 36 12 H 1S -0.29600 0.06041 0.10480 -0.00008 -0.16435 37 13 H 1S -0.09671 0.18708 -0.24690 -0.00010 -0.18437 38 14 H 1S -0.02585 0.08276 0.30746 0.00013 0.23308 39 15 H 1S 0.09671 0.18708 0.24690 -0.00003 -0.18437 40 16 H 1S 0.02585 0.08276 -0.30746 0.00006 0.23308 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42331 -0.39635 -0.39491 -0.31571 1 1 C 1S -0.06395 0.02316 0.00000 0.00001 0.00001 2 1PX 0.29212 0.12199 0.00002 0.00002 -0.00001 3 1PY 0.01287 0.37187 0.00002 0.00002 0.00000 4 1PZ 0.00003 0.00007 -0.36034 -0.34969 0.23243 5 2 C 1S 0.06395 0.02316 0.00000 -0.00001 0.00000 6 1PX -0.29212 0.12199 0.00005 -0.00003 0.00002 7 1PY 0.01287 -0.37187 -0.00002 -0.00003 0.00000 8 1PZ -0.00002 0.00003 -0.36034 0.34969 -0.23243 9 3 C 1S 0.02335 -0.02984 0.00000 0.00000 0.00000 10 1PX 0.34209 -0.11538 -0.00002 -0.00002 -0.00001 11 1PY -0.05013 0.29129 0.00004 0.00007 0.00003 12 1PZ 0.00004 -0.00005 0.22545 0.43021 0.36635 13 4 C 1S 0.02584 0.01979 0.00001 -0.00001 0.00000 14 1PX -0.29238 0.06094 0.00001 0.00000 0.00000 15 1PY -0.00805 -0.28087 0.00001 0.00000 0.00002 16 1PZ 0.00002 0.00000 0.44462 0.26141 0.32262 17 5 C 1S -0.02584 0.01979 0.00000 0.00001 0.00000 18 1PX 0.29238 0.06094 0.00001 0.00000 -0.00001 19 1PY -0.00805 0.28087 0.00003 0.00001 -0.00001 20 1PZ 0.00002 0.00001 0.44462 -0.26141 -0.32262 21 6 C 1S -0.02335 -0.02984 0.00000 0.00000 0.00000 22 1PX -0.34209 -0.11538 -0.00001 0.00000 0.00001 23 1PY -0.05013 -0.29129 -0.00002 0.00000 0.00001 24 1PZ 0.00001 0.00003 0.22545 -0.43021 -0.36635 25 7 C 1S 0.03687 -0.02483 -0.00001 0.00000 0.00000 26 1PX -0.30500 -0.02246 0.00001 0.00001 -0.00002 27 1PY -0.06915 -0.20288 -0.00002 -0.00001 0.00000 28 1PZ 0.00000 0.00006 -0.34877 -0.35256 0.45572 29 8 C 1S -0.03687 -0.02483 0.00000 0.00000 0.00000 30 1PX 0.30500 -0.02246 0.00004 -0.00004 0.00006 31 1PY -0.06915 0.20288 0.00001 0.00000 0.00001 32 1PZ 0.00005 0.00002 -0.34877 0.35256 -0.45572 33 9 H 1S -0.02518 0.24154 0.00001 0.00003 0.00000 34 10 H 1S 0.23258 -0.14930 -0.00001 -0.00001 -0.00001 35 11 H 1S -0.23258 -0.14930 -0.00001 -0.00001 0.00000 36 12 H 1S 0.02518 0.24154 0.00001 0.00001 0.00000 37 13 H 1S 0.21109 -0.11546 0.00000 0.00000 0.00000 38 14 H 1S -0.07522 0.16733 0.00000 0.00000 0.00000 39 15 H 1S -0.21109 -0.11546 -0.00001 -0.00001 0.00000 40 16 H 1S 0.07522 0.16733 0.00001 0.00001 0.00000 21 22 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C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07581 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11878 32 1PZ 0.00000 1.04771 33 9 H 1S 0.00000 0.00000 0.84925 34 10 H 1S 0.00000 0.00000 0.00000 0.85386 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85386 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84925 37 13 H 1S 0.00000 0.84179 38 14 H 1S 0.00000 0.00000 0.84360 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08964 2 1PX 0.94792 3 1PY 0.94898 4 1PZ 0.95137 5 2 C 1S 1.08964 6 1PX 0.94792 7 1PY 0.94898 8 1PZ 0.95137 9 3 C 1S 1.11382 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99086 16 1PZ 0.99460 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99086 20 1PZ 0.99460 21 6 C 1S 1.11382 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12373 26 1PX 1.07581 27 1PY 1.11878 28 1PZ 1.04771 29 8 C 1S 1.12373 30 1PX 1.07581 31 1PY 1.11878 32 1PZ 1.04771 33 9 H 1S 0.84925 34 10 H 1S 0.85386 35 11 H 1S 0.85386 36 12 H 1S 0.84925 37 13 H 1S 0.84179 38 14 H 1S 0.84360 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138128 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 4.366024 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849255 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.841793 0.000000 0.000000 0.000000 14 H 0.000000 0.843602 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843602 Mulliken charges: 1 1 C 0.062098 2 C 0.062098 3 C -0.169440 4 C -0.138128 5 C -0.138128 6 C -0.169440 7 C -0.366024 8 C -0.366024 9 H 0.150745 10 H 0.146143 11 H 0.146143 12 H 0.150745 13 H 0.158207 14 H 0.156398 15 H 0.158207 16 H 0.156398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062098 2 C 0.062098 3 C -0.018695 4 C 0.008015 5 C 0.008015 6 C -0.018695 7 C -0.051419 8 C -0.051419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2478 Y= 0.0000 Z= 0.0000 Tot= 0.2478 N-N= 1.866614922068D+02 E-N=-3.231209182726D+02 KE=-2.480781503944D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086250 -1.081257 2 O -1.009390 -1.000110 3 O -0.986850 -0.982651 4 O -0.899553 -0.888583 5 O -0.832932 -0.832204 6 O -0.764071 -0.752277 7 O -0.716571 -0.712469 8 O -0.625614 -0.604274 9 O -0.602193 -0.556609 10 O -0.589317 -0.589803 11 O -0.524611 -0.505934 12 O -0.520448 -0.476446 13 O -0.503364 -0.506277 14 O -0.489454 -0.472654 15 O -0.483836 -0.468034 16 O -0.445096 -0.422624 17 O -0.423313 -0.419201 18 O -0.396347 -0.399894 19 O -0.394912 -0.395006 20 O -0.315713 -0.337601 21 V -0.025020 -0.291016 22 V 0.042001 -0.252204 23 V 0.042284 -0.247884 24 V 0.098285 -0.215655 25 V 0.143717 -0.196712 26 V 0.146429 -0.192329 27 V 0.157564 -0.207748 28 V 0.171046 -0.177261 29 V 0.192480 -0.180365 30 V 0.200469 -0.188790 31 V 0.201333 -0.206643 32 V 0.214860 -0.188956 33 V 0.217908 -0.200759 34 V 0.220574 -0.217467 35 V 0.222262 -0.214191 36 V 0.225187 -0.215675 37 V 0.227146 -0.182036 38 V 0.230288 -0.198173 39 V 0.231222 -0.221469 40 V 0.242860 -0.220078 Total kinetic energy from orbitals=-2.480781503944D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8|VHP115|17-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.0753572818,0.6398809839,- 0.0003380321|C,-0.0753571518,2.1276330517,-0.0003447951|C,1.2358252866 ,2.7999840929,-0.0002250529|C,2.3940467171,2.112841867,-0.00024558|C,2 .3940465866,0.6546717433,-0.0002982249|C,1.2358250431,-0.0324702822,-0 .0003032271|C,-1.2055674536,-0.0868257359,-0.0003807019|C,-1.205567194 9,2.8543399665,-0.0004885214|H,1.2199659834,3.8899774308,-0.0001175818 |H,3.361406712,2.6124541817,-0.0002117474|H,3.3614064953,0.1550592577, -0.0003202123|H,1.2199655454,-1.1224636242,-0.0002729642|H,-2.19520324 21,2.4221215587,-0.0006055047|H,-1.2175416617,3.9336666105,-0.00050536 22|H,-2.1952034367,0.3453928296,-0.0004143928|H,-1.2175421069,-1.16615 23721,-0.0003850993||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|R MSD=6.359e-009|RMSF=6.302e-005|Dipole=0.097478,0.,0.0000011|PG=C01 [X( C8H8)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:33:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0753572818,0.6398809839,-0.0003380321 C,0,-0.0753571518,2.1276330517,-0.0003447951 C,0,1.2358252866,2.7999840929,-0.0002250529 C,0,2.3940467171,2.112841867,-0.00024558 C,0,2.3940465866,0.6546717433,-0.0002982249 C,0,1.2358250431,-0.0324702822,-0.0003032271 C,0,-1.2055674536,-0.0868257359,-0.0003807019 C,0,-1.2055671949,2.8543399665,-0.0004885214 H,0,1.2199659834,3.8899774308,-0.0001175818 H,0,3.361406712,2.6124541817,-0.0002117474 H,0,3.3614064953,0.1550592577,-0.0003202123 H,0,1.2199655454,-1.1224636242,-0.0002729642 H,0,-2.1952032421,2.4221215587,-0.0006055047 H,0,-1.2175416617,3.9336666105,-0.0005053622 H,0,-2.1952034367,0.3453928296,-0.0004143928 H,0,-1.2175421069,-1.1661523721,-0.0003850993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4735 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3437 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3437 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1479 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7404 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1117 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1479 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7404 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1117 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1725 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3144 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5131 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6795 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0055 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.315 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6795 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.315 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0055 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1725 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3144 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5131 calculate D2E/DX2 analytically ! ! A19 A(1,7,15) 123.6666 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 123.376 calculate D2E/DX2 analytically ! ! A21 A(15,7,16) 112.9574 calculate D2E/DX2 analytically ! ! A22 A(2,8,13) 123.6666 calculate D2E/DX2 analytically ! ! A23 A(2,8,14) 123.376 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 112.9574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9943 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0048 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9985 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9981 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0024 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,15) -0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) 179.9994 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,15) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0066 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9933 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9917 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0084 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,13) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,14) -179.9993 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,13) 179.9985 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) -0.0011 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0042 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9966 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.9958 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0034 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9981 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0012 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0037 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.9957 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.997 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075357 0.639881 -0.000338 2 6 0 -0.075357 2.127633 -0.000345 3 6 0 1.235825 2.799984 -0.000225 4 6 0 2.394047 2.112842 -0.000246 5 6 0 2.394047 0.654672 -0.000298 6 6 0 1.235825 -0.032470 -0.000303 7 6 0 -1.205567 -0.086826 -0.000381 8 6 0 -1.205567 2.854340 -0.000489 9 1 0 1.219966 3.889977 -0.000118 10 1 0 3.361407 2.612454 -0.000212 11 1 0 3.361406 0.155059 -0.000320 12 1 0 1.219966 -1.122464 -0.000273 13 1 0 -2.195203 2.422122 -0.000606 14 1 0 -1.217542 3.933667 -0.000505 15 1 0 -2.195203 0.345393 -0.000414 16 1 0 -1.217542 -1.166152 -0.000385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.526904 1.473518 0.000000 4 C 2.875338 2.469448 1.346715 0.000000 5 C 2.469448 2.875338 2.438000 1.458170 0.000000 6 C 1.473518 2.526904 2.832454 2.438000 1.346715 7 C 1.343681 2.486203 3.780750 4.218502 3.675192 8 C 2.486203 1.343681 2.441998 3.675192 4.218502 9 H 3.498713 2.187172 1.090109 2.129948 3.441754 10 H 3.962624 3.470792 2.133838 1.088760 2.183735 11 H 3.470792 3.962624 3.393188 2.183735 1.088760 12 H 2.187172 3.498713 3.922480 3.441754 2.129948 13 H 2.769500 2.140203 3.451773 4.599660 4.917834 14 H 3.486203 2.136900 2.702637 4.044623 4.878051 15 H 2.140203 2.769500 4.218646 4.917834 4.599660 16 H 2.136900 3.486203 4.663609 4.878051 4.044623 6 7 8 9 10 6 C 0.000000 7 C 2.441998 0.000000 8 C 3.780750 2.941166 0.000000 9 H 3.922480 4.658130 2.637377 0.000000 10 H 3.393188 5.305032 4.573375 2.493559 0.000000 11 H 2.133838 4.573375 5.305032 4.305274 2.457395 12 H 1.090109 2.637377 4.658130 5.012441 4.305274 13 H 4.218646 2.697072 1.079904 3.717255 5.559869 14 H 4.663609 4.020510 1.079393 2.437899 4.765750 15 H 3.451773 1.079904 2.697072 4.922140 6.001290 16 H 2.702637 1.079393 4.020510 5.613011 5.936720 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 6.001290 4.922140 0.000000 14 H 5.936720 5.613011 1.800164 0.000000 15 H 5.559869 3.717255 2.076729 3.719077 0.000000 16 H 4.765750 2.437899 3.719077 5.099819 1.800164 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 0.620440 -0.743876 0.000006 2 6 0 0.620440 0.743876 0.000013 3 6 0 -0.690743 1.416227 -0.000107 4 6 0 -1.848964 0.729085 -0.000086 5 6 0 -1.848964 -0.729085 -0.000034 6 6 0 -0.690743 -1.416227 -0.000029 7 6 0 1.750650 -1.470583 0.000049 8 6 0 1.750650 1.470583 0.000157 9 1 0 -0.674883 2.506221 -0.000214 10 1 0 -2.816324 1.228697 -0.000120 11 1 0 -2.816324 -1.228697 -0.000012 12 1 0 -0.674883 -2.506221 -0.000059 13 1 0 2.740286 1.038364 0.000274 14 1 0 1.762624 2.549910 0.000174 15 1 0 2.740286 -1.038364 0.000083 16 1 0 1.762624 -2.549909 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177401 2.3554497 1.3599438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.172461208059 -1.405721975865 0.000011882285 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 1.172461193194 1.405721985935 0.000024662531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.305314421420 2.676281522359 -0.000201617437 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 -3.494035832892 1.377771080647 -0.000162826760 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 -3.494035812394 -1.377771108318 -0.000063342307 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 -1.305314400503 -2.676281530521 -0.000053889518 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 C7 Shell 7 SP 6 bf 25 - 28 3.308248792567 -2.778998830450 0.000092516526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.308248759938 2.778998858473 0.000296265893 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 H9 Shell 9 S 6 bf 33 - 33 -1.275344512699 4.736070415222 -0.000404708400 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 34 - 34 -5.322081217679 2.321901678043 -0.000226761066 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 35 - 35 -5.322081189379 -2.321901728635 -0.000021792160 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 36 - 36 -1.275344462374 -4.736070436147 -0.000111078084 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 37 - 37 5.178389793247 1.962224284665 0.000517332315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 3.330877390093 4.818630621636 0.000328090400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.178389839067 -1.962224265590 0.000156183274 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 40 - 40 3.330877440440 -4.818630582756 0.000100826442 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6614922068 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\IRC calcs\E3_cheIRCxylE2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906597564E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08625 -1.00939 -0.98685 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76407 -0.71657 -0.62561 -0.60219 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52045 -0.50336 -0.48945 -0.48384 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39635 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19248 0.20047 Alpha virt. eigenvalues -- 0.20133 0.21486 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22715 0.23029 0.23122 0.24286 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08625 -1.00939 -0.98685 -0.89955 -0.83293 1 1 C 1S 0.39179 -0.30094 -0.30430 0.14478 -0.16619 2 1PX -0.05122 -0.18266 0.00276 0.16521 0.24529 3 1PY 0.04417 -0.01642 0.20399 -0.09604 -0.06967 4 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 5 2 C 1S 0.39179 -0.30094 0.30430 -0.14478 -0.16619 6 1PX -0.05122 -0.18266 -0.00276 -0.16521 0.24529 7 1PY -0.04417 0.01642 0.20399 -0.09604 0.06967 8 1PZ 0.00000 -0.00002 0.00000 -0.00002 0.00003 9 3 C 1S 0.35021 0.13707 0.37811 0.28295 -0.21164 10 1PX 0.00334 -0.17976 0.03908 -0.19291 -0.15752 11 1PY -0.11791 -0.05532 -0.00093 -0.01406 0.01193 12 1PZ 0.00001 0.00000 0.00001 -0.00001 0.00000 13 4 C 1S 0.33449 0.36945 0.17348 0.28916 0.28444 14 1PX 0.11562 0.02835 0.08439 0.07220 -0.19077 15 1PY -0.04676 -0.06061 0.11963 0.18980 -0.12398 16 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 17 5 C 1S 0.33449 0.36945 -0.17348 -0.28916 0.28444 18 1PX 0.11562 0.02835 -0.08439 -0.07220 -0.19077 19 1PY 0.04676 0.06061 0.11963 0.18980 0.12398 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.35021 0.13707 -0.37811 -0.28295 -0.21164 22 1PX 0.00334 -0.17976 -0.03908 0.19291 -0.15752 23 1PY 0.11791 0.05532 -0.00093 -0.01406 -0.01193 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.18944 -0.33471 -0.30696 0.34888 0.29546 26 1PX -0.08803 0.06598 0.11072 -0.03694 0.10976 27 1PY 0.06198 -0.08584 -0.00852 0.00931 -0.00961 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 29 8 C 1S 0.18944 -0.33471 0.30696 -0.34888 0.29546 30 1PX -0.08803 0.06598 -0.11072 0.03694 0.10976 31 1PY -0.06198 0.08584 -0.00852 0.00931 0.00961 32 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 33 9 H 1S 0.10974 0.03177 0.17484 0.11639 -0.08739 34 10 H 1S 0.09879 0.14307 0.06985 0.14220 0.19343 35 11 H 1S 0.09879 0.14307 -0.06985 -0.14220 0.19343 36 12 H 1S 0.10974 0.03177 -0.17484 -0.11639 -0.08739 37 13 H 1S 0.06829 -0.14974 0.09084 -0.13845 0.19988 38 14 H 1S 0.06309 -0.11408 0.13963 -0.15526 0.14319 39 15 H 1S 0.06829 -0.14974 -0.09084 0.13845 0.19988 40 16 H 1S 0.06309 -0.11408 -0.13963 0.15526 0.14319 6 7 8 9 10 O O O O O Eigenvalues -- -0.76407 -0.71657 -0.62561 -0.60219 -0.58932 1 1 C 1S 0.22585 -0.19674 -0.09987 -0.02528 -0.21261 2 1PX 0.03480 0.16373 -0.13640 0.17016 -0.14843 3 1PY 0.30884 0.11170 0.08531 0.25889 0.08051 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.22585 0.19674 -0.09987 -0.02528 0.21261 6 1PX 0.03480 -0.16373 -0.13640 0.17016 0.14843 7 1PY -0.30884 0.11170 -0.08531 -0.25889 0.08051 8 1PZ 0.00000 -0.00002 0.00000 0.00001 0.00003 9 3 C 1S -0.27460 0.14277 -0.00844 0.07182 -0.17399 10 1PX 0.03772 0.28514 -0.06690 -0.28385 -0.02427 11 1PY -0.20851 0.01820 -0.28315 0.09959 -0.21992 12 1PZ 0.00001 0.00001 0.00002 -0.00003 0.00003 13 4 C 1S 0.09107 -0.23905 -0.02960 -0.02952 0.18595 14 1PX -0.10719 0.08584 0.35401 0.11201 -0.14400 15 1PY -0.20440 -0.14438 -0.13934 0.30660 0.08100 16 1PZ 0.00001 0.00001 0.00001 -0.00002 0.00000 17 5 C 1S 0.09107 0.23905 -0.02960 -0.02952 -0.18595 18 1PX -0.10719 -0.08584 0.35401 0.11201 0.14400 19 1PY 0.20440 -0.14438 0.13934 -0.30660 0.08100 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 6 C 1S -0.27460 -0.14277 -0.00844 0.07182 0.17399 22 1PX 0.03772 -0.28514 -0.06690 -0.28385 0.02427 23 1PY 0.20851 0.01820 0.28315 -0.09959 -0.21992 24 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 25 7 C 1S -0.17155 0.25633 0.08900 -0.03327 0.03292 26 1PX -0.05843 0.21602 0.26030 0.18546 0.26365 27 1PY 0.17955 -0.06768 -0.09414 0.29060 -0.24930 28 1PZ 0.00000 0.00001 0.00001 0.00001 0.00001 29 8 C 1S -0.17155 -0.25633 0.08900 -0.03327 -0.03292 30 1PX -0.05843 -0.21602 0.26030 0.18546 -0.26365 31 1PY -0.17955 -0.06768 0.09414 -0.29060 -0.24930 32 1PZ -0.00001 -0.00003 0.00004 0.00002 -0.00003 33 9 H 1S -0.25021 0.07876 -0.18657 0.09027 -0.24458 34 10 H 1S 0.04307 -0.19636 -0.26439 0.01046 0.20798 35 11 H 1S 0.04307 0.19636 -0.26439 0.01046 -0.20798 36 12 H 1S -0.25021 -0.07876 -0.18657 0.09027 0.24458 37 13 H 1S -0.07728 -0.21240 0.18375 0.17957 -0.11026 38 14 H 1S -0.18712 -0.16675 0.10387 -0.19964 -0.19289 39 15 H 1S -0.07728 0.21240 0.18375 0.17957 0.11026 40 16 H 1S -0.18712 0.16675 0.10387 -0.19964 0.19289 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52045 -0.50336 -0.48945 -0.48384 1 1 C 1S 0.04426 0.05549 0.00967 0.00004 0.06547 2 1PX -0.17402 -0.31511 0.15109 -0.00003 0.01657 3 1PY 0.01941 0.23673 0.04276 0.00007 0.17674 4 1PZ -0.00001 -0.00004 -0.00005 0.41174 -0.00018 5 2 C 1S -0.04426 0.05549 -0.00967 0.00002 0.06547 6 1PX 0.17402 -0.31511 -0.15109 -0.00006 0.01657 7 1PY 0.01941 -0.23673 0.04276 -0.00007 -0.17674 8 1PZ 0.00000 -0.00006 -0.00006 0.41174 -0.00018 9 3 C 1S -0.06602 0.02595 -0.07049 -0.00003 -0.07021 10 1PX 0.03301 0.20818 0.10455 -0.00009 -0.19888 11 1PY 0.45473 0.05475 -0.10579 -0.00005 -0.16504 12 1PZ -0.00005 -0.00002 -0.00001 0.36475 -0.00015 13 4 C 1S -0.02973 -0.05113 0.06322 -0.00001 -0.01590 14 1PX -0.30946 -0.28024 -0.13691 -0.00002 0.01275 15 1PY 0.02602 0.07347 0.01608 0.00022 0.39493 16 1PZ -0.00002 -0.00002 -0.00003 0.35663 -0.00018 17 5 C 1S 0.02973 -0.05113 -0.06322 -0.00001 -0.01590 18 1PX 0.30946 -0.28024 0.13691 -0.00001 0.01275 19 1PY 0.02602 -0.07347 0.01608 -0.00019 -0.39493 20 1PZ -0.00001 -0.00001 -0.00004 0.35663 -0.00015 21 6 C 1S 0.06602 0.02595 0.07049 -0.00002 -0.07021 22 1PX -0.03301 0.20818 -0.10455 -0.00007 -0.19888 23 1PY 0.45473 -0.05475 -0.10579 0.00009 0.16504 24 1PZ 0.00001 -0.00001 -0.00005 0.36475 -0.00016 25 7 C 1S 0.02315 -0.02342 0.03963 0.00002 0.02878 26 1PX 0.14703 0.33709 0.17553 -0.00002 -0.13712 27 1PY -0.02932 -0.12003 0.45639 -0.00006 -0.29352 28 1PZ 0.00001 0.00000 -0.00003 0.26503 -0.00013 29 8 C 1S -0.02315 -0.02342 -0.03963 0.00000 0.02878 30 1PX -0.14703 0.33709 -0.17553 -0.00011 -0.13712 31 1PY -0.02932 0.12003 0.45639 0.00017 0.29352 32 1PZ -0.00003 0.00003 -0.00004 0.26503 -0.00013 33 9 H 1S 0.29600 0.06041 -0.10480 -0.00008 -0.16435 34 10 H 1S 0.19282 0.18425 0.13422 0.00008 0.12238 35 11 H 1S -0.19282 0.18425 -0.13422 0.00007 0.12238 36 12 H 1S -0.29600 0.06041 0.10480 -0.00008 -0.16435 37 13 H 1S -0.09671 0.18708 -0.24690 -0.00010 -0.18437 38 14 H 1S -0.02585 0.08276 0.30746 0.00013 0.23308 39 15 H 1S 0.09671 0.18708 0.24690 -0.00003 -0.18437 40 16 H 1S 0.02585 0.08276 -0.30746 0.00006 0.23308 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42331 -0.39635 -0.39491 -0.31571 1 1 C 1S -0.06395 0.02316 0.00000 0.00001 0.00001 2 1PX 0.29212 0.12199 0.00002 0.00002 -0.00001 3 1PY 0.01287 0.37187 0.00002 0.00002 0.00000 4 1PZ 0.00003 0.00007 -0.36034 -0.34969 0.23243 5 2 C 1S 0.06395 0.02316 0.00000 -0.00001 0.00000 6 1PX -0.29212 0.12199 0.00005 -0.00003 0.00002 7 1PY 0.01287 -0.37187 -0.00002 -0.00003 0.00000 8 1PZ -0.00002 0.00003 -0.36034 0.34969 -0.23243 9 3 C 1S 0.02335 -0.02984 0.00000 0.00000 0.00000 10 1PX 0.34209 -0.11538 -0.00002 -0.00002 -0.00001 11 1PY -0.05013 0.29129 0.00004 0.00007 0.00003 12 1PZ 0.00004 -0.00005 0.22545 0.43021 0.36635 13 4 C 1S 0.02584 0.01979 0.00001 -0.00001 0.00000 14 1PX -0.29238 0.06094 0.00001 0.00000 0.00000 15 1PY -0.00805 -0.28087 0.00001 0.00000 0.00002 16 1PZ 0.00002 0.00000 0.44462 0.26141 0.32262 17 5 C 1S -0.02584 0.01979 0.00000 0.00001 0.00000 18 1PX 0.29238 0.06094 0.00001 0.00000 -0.00001 19 1PY -0.00805 0.28087 0.00003 0.00001 -0.00001 20 1PZ 0.00002 0.00001 0.44462 -0.26141 -0.32262 21 6 C 1S -0.02335 -0.02984 0.00000 0.00000 0.00000 22 1PX -0.34209 -0.11538 -0.00001 0.00000 0.00001 23 1PY -0.05013 -0.29129 -0.00002 0.00000 0.00001 24 1PZ 0.00001 0.00003 0.22545 -0.43021 -0.36635 25 7 C 1S 0.03687 -0.02483 -0.00001 0.00000 0.00000 26 1PX -0.30500 -0.02246 0.00001 0.00001 -0.00002 27 1PY -0.06915 -0.20288 -0.00002 -0.00001 0.00000 28 1PZ 0.00000 0.00006 -0.34877 -0.35256 0.45572 29 8 C 1S -0.03687 -0.02483 0.00000 0.00000 0.00000 30 1PX 0.30500 -0.02246 0.00004 -0.00004 0.00006 31 1PY -0.06915 0.20288 0.00001 0.00000 0.00001 32 1PZ 0.00005 0.00002 -0.34877 0.35256 -0.45572 33 9 H 1S -0.02518 0.24154 0.00001 0.00003 0.00000 34 10 H 1S 0.23258 -0.14930 -0.00001 -0.00001 -0.00001 35 11 H 1S -0.23258 -0.14930 -0.00001 -0.00001 0.00000 36 12 H 1S 0.02518 0.24154 0.00001 0.00001 0.00000 37 13 H 1S 0.21109 -0.11546 0.00000 0.00000 0.00000 38 14 H 1S -0.07522 0.16733 0.00000 0.00000 0.00000 39 15 H 1S -0.21109 -0.11546 -0.00001 -0.00001 0.00000 40 16 H 1S 0.07522 0.16733 0.00001 0.00001 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04228 0.09829 0.14372 1 1 C 1S 0.00000 0.00001 0.00000 0.00000 0.11722 2 1PX 0.00001 0.00001 -0.00001 0.00000 0.11665 3 1PY -0.00001 0.00001 -0.00001 0.00002 0.49765 4 1PZ -0.24654 -0.37395 0.35503 0.44458 -0.00001 5 2 C 1S 0.00000 0.00001 0.00000 0.00001 -0.11722 6 1PX 0.00003 0.00004 0.00004 0.00005 -0.11665 7 1PY 0.00000 0.00001 0.00000 0.00002 0.49765 8 1PZ -0.24654 -0.37395 -0.35503 -0.44458 0.00001 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06712 10 1PX 0.00001 -0.00002 0.00001 -0.00001 -0.08129 11 1PY -0.00003 0.00004 -0.00002 0.00004 0.18323 12 1PZ -0.36676 0.42617 -0.24823 0.34509 -0.00005 13 4 C 1S 0.00000 0.00001 0.00001 0.00000 -0.08003 14 1PX 0.00000 0.00001 0.00000 0.00001 0.02046 15 1PY 0.00002 -0.00001 0.00002 0.00001 0.29142 16 1PZ 0.33205 -0.25469 0.46468 -0.33414 0.00001 17 5 C 1S 0.00000 0.00000 0.00000 0.00001 0.08003 18 1PX 0.00000 0.00000 0.00000 0.00000 -0.02046 19 1PY 0.00000 0.00000 -0.00002 0.00003 0.29142 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0.00000 0.00533 -0.00575 36 12 H 1S 0.00544 -0.00940 0.00000 -0.00729 0.00702 37 13 H 1S 0.00182 0.01324 0.00000 0.55485 0.72871 38 14 H 1S 0.00638 0.00332 0.00000 0.55670 -0.02334 39 15 H 1S 0.72871 0.35180 0.00002 0.00086 0.00182 40 16 H 1S -0.02334 -0.80875 0.00000 0.00747 0.00638 31 32 33 34 35 31 1PY 1.11878 32 1PZ -0.00001 1.04771 33 9 H 1S 0.00940 0.00001 0.84925 34 10 H 1S 0.00358 0.00000 -0.01497 0.85386 35 11 H 1S -0.00317 0.00000 -0.01329 -0.01096 0.85386 36 12 H 1S 0.00751 0.00000 0.01178 -0.01329 -0.01497 37 13 H 1S -0.35180 0.00008 0.00438 0.01168 0.00070 38 14 H 1S 0.80875 0.00001 0.01944 -0.00424 -0.00060 39 15 H 1S -0.01324 0.00000 -0.00339 0.00070 0.01168 40 16 H 1S -0.00332 0.00000 0.00982 -0.00060 -0.00424 36 37 38 39 40 36 12 H 1S 0.84925 37 13 H 1S -0.00339 0.84179 38 14 H 1S 0.00982 0.00495 0.84360 39 15 H 1S 0.00438 0.04356 -0.00136 0.84179 40 16 H 1S 0.01944 -0.00136 0.00572 0.00495 0.84360 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08964 2 1PX 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0.00000 0.99460 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11382 22 1PX 0.00000 0.97900 23 1PY 0.00000 0.00000 1.07029 24 1PZ 0.00000 0.00000 0.00000 1.00633 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12373 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07581 27 1PY 0.00000 1.11878 28 1PZ 0.00000 0.00000 1.04771 29 8 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07581 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11878 32 1PZ 0.00000 1.04771 33 9 H 1S 0.00000 0.00000 0.84925 34 10 H 1S 0.00000 0.00000 0.00000 0.85386 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85386 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84925 37 13 H 1S 0.00000 0.84179 38 14 H 1S 0.00000 0.00000 0.84360 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08964 2 1PX 0.94792 3 1PY 0.94898 4 1PZ 0.95137 5 2 C 1S 1.08964 6 1PX 0.94792 7 1PY 0.94898 8 1PZ 0.95137 9 3 C 1S 1.11382 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99086 16 1PZ 0.99460 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99086 20 1PZ 0.99460 21 6 C 1S 1.11382 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12373 26 1PX 1.07581 27 1PY 1.11878 28 1PZ 1.04771 29 8 C 1S 1.12373 30 1PX 1.07581 31 1PY 1.11878 32 1PZ 1.04771 33 9 H 1S 0.84925 34 10 H 1S 0.85386 35 11 H 1S 0.85386 36 12 H 1S 0.84925 37 13 H 1S 0.84179 38 14 H 1S 0.84360 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138128 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 4.366024 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849255 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.841793 0.000000 0.000000 0.000000 14 H 0.000000 0.843602 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843602 Mulliken charges: 1 1 C 0.062098 2 C 0.062098 3 C -0.169440 4 C -0.138128 5 C -0.138128 6 C -0.169440 7 C -0.366024 8 C -0.366024 9 H 0.150745 10 H 0.146143 11 H 0.146143 12 H 0.150745 13 H 0.158207 14 H 0.156398 15 H 0.158207 16 H 0.156398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062098 2 C 0.062098 3 C -0.018695 4 C 0.008015 5 C 0.008015 6 C -0.018695 7 C -0.051419 8 C -0.051419 APT charges: 1 1 C 0.072293 2 C 0.072293 3 C -0.193721 4 C -0.153132 5 C -0.153132 6 C -0.193721 7 C -0.463382 8 C -0.463382 9 H 0.172879 10 H 0.178376 11 H 0.178376 12 H 0.172879 13 H 0.165535 14 H 0.221127 15 H 0.165535 16 H 0.221127 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072293 2 C 0.072293 3 C -0.020842 4 C 0.025244 5 C 0.025244 6 C -0.020842 7 C -0.076720 8 C -0.076720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2478 Y= 0.0000 Z= 0.0000 Tot= 0.2478 N-N= 1.866614922068D+02 E-N=-3.231209182718D+02 KE=-2.480781503490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086250 -1.081257 2 O -1.009390 -1.000110 3 O -0.986850 -0.982651 4 O -0.899553 -0.888583 5 O -0.832932 -0.832204 6 O -0.764071 -0.752277 7 O -0.716571 -0.712469 8 O -0.625614 -0.604274 9 O -0.602193 -0.556609 10 O -0.589317 -0.589803 11 O -0.524611 -0.505934 12 O -0.520448 -0.476446 13 O -0.503364 -0.506277 14 O -0.489454 -0.472654 15 O -0.483836 -0.468034 16 O -0.445096 -0.422624 17 O -0.423313 -0.419201 18 O -0.396347 -0.399894 19 O -0.394912 -0.395006 20 O -0.315713 -0.337601 21 V -0.025020 -0.291016 22 V 0.042001 -0.252204 23 V 0.042284 -0.247884 24 V 0.098285 -0.215655 25 V 0.143717 -0.196712 26 V 0.146429 -0.192329 27 V 0.157564 -0.207748 28 V 0.171046 -0.177261 29 V 0.192480 -0.180365 30 V 0.200469 -0.188790 31 V 0.201333 -0.206643 32 V 0.214860 -0.188956 33 V 0.217908 -0.200759 34 V 0.220574 -0.217467 35 V 0.222262 -0.214191 36 V 0.225187 -0.215675 37 V 0.227146 -0.182036 38 V 0.230288 -0.198173 39 V 0.231222 -0.221469 40 V 0.242860 -0.220078 Total kinetic energy from orbitals=-2.480781503490D+01 Exact polarizability: 107.329 0.000 101.896 0.004 0.001 13.023 Approx polarizability: 84.776 0.000 65.479 0.003 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0662 -0.0656 -0.0031 5.9541 6.2733 6.3940 Low frequencies --- 9.7325 194.6254 337.1089 Diagonal vibrational polarizability: 2.6908664 2.6600312 10.8001436 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 -- 9.6730 194.6254 337.1089 Red. masses -- 3.1292 3.1733 2.5147 Frc consts -- 0.0002 0.0708 0.1684 IR Inten -- 0.0000 0.8203 0.0682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 13 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 14 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.3848 411.0202 419.8263 Red. masses -- 2.0940 2.2730 2.9189 Frc consts -- 0.1842 0.2262 0.3031 IR Inten -- 0.0000 9.3128 2.0972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.4937 553.9373 576.2524 Red. masses -- 4.7314 6.8554 1.0738 Frc consts -- 0.6250 1.2394 0.2101 IR Inten -- 0.4056 0.8627 12.2999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 14 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.7847 707.8464 805.6876 Red. masses -- 1.1187 2.6685 1.2629 Frc consts -- 0.2332 0.7878 0.4830 IR Inten -- 0.0000 0.0000 73.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.5662 836.2710 895.9802 Red. masses -- 5.9965 3.4516 1.5245 Frc consts -- 2.3615 1.4222 0.7211 IR Inten -- 1.9318 0.7555 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 13 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 14 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 15 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.3116 954.0343 959.0799 Red. masses -- 1.5689 1.5654 1.4492 Frc consts -- 0.8366 0.8394 0.7854 IR Inten -- 5.9294 2.6739 0.0329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 11 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.8970 1029.0123 1036.5940 Red. masses -- 1.6664 1.3932 1.3616 Frc consts -- 0.9504 0.8691 0.8620 IR Inten -- 0.0000 0.0000 187.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1909 1163.5894 1194.5918 Red. masses -- 1.8787 1.4204 1.0642 Frc consts -- 1.3373 1.1331 0.8948 IR Inten -- 3.3529 16.1411 3.3984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 14 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.1015 1314.9082 1330.0480 Red. masses -- 1.3568 1.2495 1.1718 Frc consts -- 1.2855 1.2729 1.2214 IR Inten -- 0.0106 7.4102 33.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 2 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 4 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 5 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 7 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 8 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 14 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.5500 1378.0294 1414.4542 Red. masses -- 1.5139 1.7728 5.9835 Frc consts -- 1.6366 1.9835 7.0531 IR Inten -- 2.0651 4.1653 23.2461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.30 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.30 0.00 3 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 4 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 6 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 7 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.04 -0.02 0.00 8 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.04 0.02 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.09 0.06 0.00 10 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.09 -0.06 0.00 13 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.8469 1748.0883 1748.4545 Red. masses -- 10.1095 9.7326 9.4724 Frc consts -- 17.5363 17.5229 17.0616 IR Inten -- 0.2966 1.3627 0.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.36 -0.30 0.00 0.32 -0.18 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.18 0.00 3 6 0.40 0.18 0.00 0.08 0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.24 0.14 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.24 0.14 0.00 6 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 7 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 8 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.10 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.04 -0.10 0.00 13 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.09 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.17 -0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 34 35 36 A A A Frequencies -- 1765.9483 2727.2133 2727.2942 Red. masses -- 9.7889 1.0956 1.0941 Frc consts -- 17.9862 4.8013 4.7949 IR Inten -- 0.0408 43.2509 36.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.29 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.29 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.18 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 8 6 0.18 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 9 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 10 1 -0.04 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 1 0.04 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 12 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 13 1 0.10 -0.04 0.00 -0.50 0.18 0.00 0.49 -0.18 0.00 14 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.46 0.00 15 1 -0.10 -0.04 0.00 -0.50 -0.18 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.46 0.00 37 38 39 A A A Frequencies -- 2744.7505 2748.3538 2755.3795 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7497 4.7586 4.8012 IR Inten -- 97.2004 38.8510 98.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 14 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.2128 2782.0978 2788.8468 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8630 4.8081 4.8323 IR Inten -- 189.9809 238.8629 115.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 12 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.87228 766.198141327.07042 X 1.00000 0.00000 -0.00005 Y 0.00000 1.00000 0.00000 Z 0.00005 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11304 0.06527 Rotational constants (GHZ): 3.21774 2.35545 1.35994 Zero-point vibrational energy 325793.0 (Joules/Mol) 77.86640 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.92 280.02 485.02 555.92 591.37 (Kelvin) 604.04 681.25 796.99 829.10 855.76 1018.43 1159.20 1176.29 1203.21 1289.11 1368.72 1372.64 1379.90 1415.61 1480.52 1491.43 1581.49 1674.14 1718.75 1824.51 1891.86 1913.64 1948.89 1982.67 2035.08 2468.72 2515.11 2515.63 2540.80 3923.85 3923.96 3949.08 3954.26 3964.37 3977.08 4002.81 4012.52 Zero-point correction= 0.124088 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091235 Sum of electronic and zero-point Energies= 0.211379 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.337 27.506 86.127 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.545 18.455 Vibration 1 0.593 1.987 8.077 Vibration 2 0.635 1.847 2.183 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.083 0.492 Vibration 10 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.108352D-41 -41.965162 -96.628357 Total V=0 0.129192D+16 15.111235 34.794904 Vib (Bot) 0.960605D-55 -55.017455 -126.682373 Vib (Bot) 1 0.214211D+02 1.330842 3.064378 Vib (Bot) 2 0.102659D+01 0.011396 0.026240 Vib (Bot) 3 0.551820D+00 -0.258203 -0.594534 Vib (Bot) 4 0.465842D+00 -0.331761 -0.763909 Vib (Bot) 5 0.430118D+00 -0.366413 -0.843696 Vib (Bot) 6 0.418298D+00 -0.378514 -0.871560 Vib (Bot) 7 0.355183D+00 -0.449548 -1.035121 Vib (Bot) 8 0.282232D+00 -0.549394 -1.265026 Vib (Bot) 9 0.265428D+00 -0.576053 -1.326410 Vib (Bot) 10 0.252394D+00 -0.597921 -1.376764 Vib (V=0) 0.114536D+03 2.058942 4.740888 Vib (V=0) 1 0.219270D+02 1.340979 3.087717 Vib (V=0) 2 0.164188D+01 0.215341 0.495840 Vib (V=0) 3 0.124465D+01 0.095048 0.218855 Vib (V=0) 4 0.118338D+01 0.073124 0.168375 Vib (V=0) 5 0.115955D+01 0.064288 0.148029 Vib (V=0) 6 0.115190D+01 0.061415 0.141413 Vib (V=0) 7 0.111331D+01 0.046618 0.107342 Vib (V=0) 8 0.107416D+01 0.031067 0.071535 Vib (V=0) 9 0.106608D+01 0.027792 0.063993 Vib (V=0) 10 0.106009D+01 0.025343 0.058355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270331D+06 5.431896 12.507403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017135 0.000134765 0.000000029 2 6 -0.000017137 -0.000134760 -0.000000221 3 6 -0.000146133 0.000030400 0.000000634 4 6 0.000035364 0.000025428 -0.000000432 5 6 0.000035371 -0.000025426 -0.000000494 6 6 -0.000146137 -0.000030404 0.000000517 7 6 0.000171103 0.000126660 0.000000387 8 6 0.000171108 -0.000126661 0.000000234 9 1 0.000035343 -0.000038454 -0.000001401 10 1 -0.000029890 -0.000015576 0.000000831 11 1 -0.000029890 0.000015576 0.000000858 12 1 0.000035344 0.000038455 -0.000001372 13 1 -0.000033045 0.000009981 0.000000177 14 1 -0.000015610 0.000045555 0.000000122 15 1 -0.000033046 -0.000009980 0.000000097 16 1 -0.000015610 -0.000045559 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171108 RMS 0.000063024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202095 RMS 0.000041534 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02893 Eigenvalues --- 0.03045 0.04438 0.04450 0.08569 0.08589 Eigenvalues --- 0.10410 0.10592 0.10777 0.10934 0.11209 Eigenvalues --- 0.11225 0.14607 0.14733 0.15347 0.16551 Eigenvalues --- 0.18502 0.26230 0.26374 0.26905 0.26950 Eigenvalues --- 0.27524 0.27966 0.28028 0.28090 0.37854 Eigenvalues --- 0.38705 0.39890 0.42593 0.66352 0.71794 Eigenvalues --- 0.74980 0.76564 Angle between quadratic step and forces= 43.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016691 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81144 -0.00020 0.00000 -0.00056 -0.00056 2.81089 R2 2.78455 -0.00009 0.00000 -0.00019 -0.00019 2.78435 R3 2.53919 -0.00014 0.00000 -0.00017 -0.00017 2.53902 R4 2.78455 -0.00009 0.00000 -0.00019 -0.00019 2.78435 R5 2.53919 -0.00014 0.00000 -0.00017 -0.00017 2.53902 R6 2.54492 0.00000 0.00000 0.00007 0.00007 2.54499 R7 2.06001 -0.00004 0.00000 -0.00015 -0.00015 2.05986 R8 2.75554 0.00000 0.00000 0.00003 0.00003 2.75557 R9 2.05746 -0.00003 0.00000 -0.00014 -0.00014 2.05732 R10 2.54492 0.00000 0.00000 0.00007 0.00007 2.54499 R11 2.05746 -0.00003 0.00000 -0.00014 -0.00014 2.05732 R12 2.06001 -0.00004 0.00000 -0.00015 -0.00015 2.05986 R13 2.04072 0.00003 0.00000 0.00010 0.00010 2.04082 R14 2.03976 0.00005 0.00000 0.00020 0.00020 2.03996 R15 2.04072 0.00003 0.00000 0.00010 0.00010 2.04082 R16 2.03976 0.00005 0.00000 0.00020 0.00020 2.03996 A1 2.04462 0.00004 0.00000 0.00015 0.00015 2.04476 A2 2.14222 0.00000 0.00000 0.00008 0.00008 2.14230 A3 2.09634 -0.00004 0.00000 -0.00023 -0.00023 2.09612 A4 2.04462 0.00004 0.00000 0.00015 0.00015 2.04476 A5 2.14222 0.00000 0.00000 0.00008 0.00008 2.14230 A6 2.09634 -0.00004 0.00000 -0.00023 -0.00023 2.09612 A7 2.13231 -0.00002 0.00000 -0.00012 -0.00012 2.13219 A8 2.03007 0.00005 0.00000 0.00043 0.00043 2.03050 A9 2.12080 -0.00003 0.00000 -0.00031 -0.00031 2.12050 A10 2.10626 -0.00002 0.00000 -0.00002 -0.00002 2.10623 A11 2.12940 0.00001 0.00000 0.00002 0.00002 2.12942 A12 2.04753 0.00001 0.00000 0.00000 0.00000 2.04754 A13 2.10626 -0.00002 0.00000 -0.00002 -0.00002 2.10623 A14 2.04753 0.00001 0.00000 0.00000 0.00000 2.04754 A15 2.12940 0.00001 0.00000 0.00002 0.00002 2.12942 A16 2.13231 -0.00002 0.00000 -0.00012 -0.00012 2.13219 A17 2.03007 0.00005 0.00000 0.00043 0.00043 2.03050 A18 2.12080 -0.00003 0.00000 -0.00031 -0.00031 2.12050 A19 2.15839 0.00002 0.00000 0.00028 0.00028 2.15867 A20 2.15332 0.00001 0.00000 0.00010 0.00010 2.15342 A21 1.97148 -0.00003 0.00000 -0.00038 -0.00038 1.97110 A22 2.15839 0.00002 0.00000 0.00028 0.00028 2.15867 A23 2.15332 0.00001 0.00000 0.00010 0.00010 2.15342 A24 1.97148 -0.00003 0.00000 -0.00038 -0.00038 1.97110 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D14 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 D15 -3.14145 0.00000 0.00000 -0.00015 -0.00015 3.14159 D16 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D22 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D23 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D24 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D31 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D32 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.803566D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3437 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.3437 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0794 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0799 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1479 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7404 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1117 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1479 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7404 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1725 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3144 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6795 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0055 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.315 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6795 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.315 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0055 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1725 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3144 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.5131 -DE/DX = 0.0 ! ! A19 A(1,7,15) 123.6666 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.376 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9574 -DE/DX = 0.0 ! ! A22 A(2,8,13) 123.6666 -DE/DX = 0.0 ! ! A23 A(2,8,14) 123.376 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0057 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.003 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0048 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9985 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9981 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0024 -DE/DX = 0.0 ! ! D9 D(2,1,7,15) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -180.0006 -DE/DX = 0.0 ! ! D11 D(6,1,7,15) -179.9996 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) 0.0004 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0066 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 180.0067 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0083 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0084 -DE/DX = 0.0 ! ! D17 D(1,2,8,13) 0.0003 -DE/DX = 0.0 ! ! D18 D(1,2,8,14) -179.9993 -DE/DX = 0.0 ! ! D19 D(3,2,8,13) -180.0015 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) -0.0011 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -180.0034 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.9958 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0034 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0004 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -180.0019 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0012 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0037 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9957 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.997 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:33:53 2017.