Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2296. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -- ts -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07302 0.95997 -0.27836 C -1.4158 -0.37356 -0.29125 H -1.54322 1.65145 -0.97545 H -2.15193 -0.73805 -1.00769 C -0.70902 -1.30871 0.49351 H -0.84885 -2.36671 0.3322 H -0.39627 -1.05696 1.49905 C 0.01569 1.41776 0.50836 H 0.34864 2.44239 0.3973 H 0.13409 1.04082 1.52082 C 1.26473 -1.00083 -0.25151 H 1.70494 -1.64671 0.49419 H 1.04121 -1.48929 -1.18952 C 1.5576 0.38755 -0.24076 H 1.59081 0.91207 -1.19069 H 2.27955 0.75791 0.47985 Add virtual bond connecting atoms C11 and C5 Dist= 4.03D+00. Add virtual bond connecting atoms C14 and C8 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3769 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4191 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4106 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0793 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0827 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.132 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.0 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0803 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.419 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1077 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5714 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.7793 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.8776 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.8029 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 118.84 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.1177 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 120.48 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 100.0039 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.8373 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.0794 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 91.3493 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 118.9593 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 119.2188 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 102.5708 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 112.9639 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.2337 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 94.95 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 92.8484 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 92.6681 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.2519 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.3999 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7132 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.4319 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.3476 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 95.8807 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 95.0702 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 118.1913 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 118.4415 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3153 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.6113 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 172.5753 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -170.846 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 1.118 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 171.7343 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -43.1383 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 59.9243 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 0.165 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 145.2925 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -111.6449 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -167.7421 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 40.1826 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -57.3777 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 4.3039 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -147.7715 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 114.6683 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) 172.837 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) -72.5567 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 49.9458 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -63.1893 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 51.417 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 173.9195 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 51.5472 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 166.1536 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -71.344 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) -52.7541 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 70.2515 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -175.6324 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.5308 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -53.5252 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 60.5909 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 68.6668 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -168.3276 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -54.2115 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 1.4834 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -107.3467 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 109.426 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -103.582 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 147.5878 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 4.3605 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 106.1779 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -2.6522 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -145.8795 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073015 0.959966 -0.278359 2 6 0 -1.415803 -0.373559 -0.291248 3 1 0 -1.543220 1.651453 -0.975454 4 1 0 -2.151934 -0.738053 -1.007690 5 6 0 -0.709015 -1.308711 0.493507 6 1 0 -0.848845 -2.366714 0.332199 7 1 0 -0.396271 -1.056960 1.499053 8 6 0 0.015685 1.417762 0.508357 9 1 0 0.348635 2.442392 0.397297 10 1 0 0.134086 1.040817 1.520819 11 6 0 1.264727 -1.000829 -0.251505 12 1 0 1.704938 -1.646710 0.494194 13 1 0 1.041209 -1.489286 -1.189523 14 6 0 1.557595 0.387552 -0.240761 15 1 0 1.590809 0.912068 -1.190692 16 1 0 2.279546 0.757913 0.479850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376938 0.000000 3 H 1.088664 2.141272 0.000000 4 H 2.139920 1.089970 2.466031 0.000000 5 C 2.423875 1.410638 3.408272 2.158995 0.000000 6 H 3.389666 2.163977 4.282263 2.479089 1.079325 7 H 2.772213 2.170636 3.843719 3.076981 1.082733 8 C 1.419073 2.428447 2.164831 3.412405 2.821182 9 H 2.162218 3.393658 2.467619 4.282764 3.898545 10 H 2.168103 2.772400 3.068813 3.844948 2.699346 11 C 3.051307 2.753232 3.929792 3.509194 2.132016 12 H 3.886981 3.460760 4.856776 4.237543 2.437501 13 H 3.361398 2.844056 4.073001 3.285358 2.434847 14 C 2.692430 3.069680 3.428159 3.951680 2.924719 15 H 2.816133 3.391394 3.227252 4.094449 3.613527 16 H 3.443163 3.940866 4.186868 4.908025 3.633541 6 7 8 9 10 6 H 0.000000 7 H 1.811581 0.000000 8 C 3.885962 2.697301 0.000000 9 H 4.956379 3.743557 1.083077 0.000000 10 H 3.740353 2.163890 1.086824 1.809073 0.000000 11 C 2.583319 2.413818 2.826142 3.621593 2.930495 12 H 2.658281 2.402629 3.499252 4.309258 3.277855 13 H 2.580276 3.079236 3.519293 4.296015 3.817099 14 C 3.702056 2.988505 1.999999 2.468009 2.357180 15 H 4.361367 3.880758 2.371394 2.531126 3.080732 16 H 4.424017 3.390064 2.358237 2.563728 2.401385 11 12 13 14 15 11 C 0.000000 12 H 1.080285 0.000000 13 H 1.080939 1.816651 0.000000 14 C 1.418975 2.167969 2.165485 0.000000 15 H 2.155824 3.065813 2.463445 1.085628 0.000000 16 H 2.158219 2.472366 3.061076 1.085201 1.813514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073015 0.959966 -0.278359 2 6 0 -1.415803 -0.373559 -0.291248 3 1 0 -1.543220 1.651453 -0.975454 4 1 0 -2.151934 -0.738053 -1.007690 5 6 0 -0.709015 -1.308711 0.493507 6 1 0 -0.848845 -2.366714 0.332199 7 1 0 -0.396271 -1.056960 1.499053 8 6 0 0.015685 1.417762 0.508357 9 1 0 0.348635 2.442392 0.397297 10 1 0 0.134086 1.040817 1.520819 11 6 0 1.264727 -1.000829 -0.251505 12 1 0 1.704938 -1.646710 0.494194 13 1 0 1.041209 -1.489286 -1.189523 14 6 0 1.557595 0.387552 -0.240761 15 1 0 1.590809 0.912068 -1.190692 16 1 0 2.279546 0.757912 0.479850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4231810 3.8357509 2.4427918 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.027704055388 1.814072934496 -0.526022235543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.675479924670 -0.705923996934 -0.550378915670 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 H3 Shell 3 S 6 bf 9 - 9 -2.916262509952 3.120794139734 -1.843340874147 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 H4 Shell 4 S 6 bf 10 - 10 -4.066566029485 -1.394717597947 -1.904258085767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.339844470549 -2.473105396210 0.932593115743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -1.604085214997 -4.472441269140 0.627765172699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.748843880113 -1.997365052823 2.832799669762 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 C8 Shell 8 SP 6 bf 17 - 20 0.029640932293 2.679181650096 0.960655548816 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 21 - 21 0.658825576821 4.615451630863 0.750782564498 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 22 - 22 0.253386275272 1.966858794966 2.873931448770 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 C11 Shell 11 SP 6 bf 23 - 26 2.389987465158 -1.891293367915 -0.475275529970 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 H12 Shell 12 S 6 bf 27 - 27 3.221865488717 -3.111831713519 0.933891357596 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 28 - 28 1.967599502747 -2.814343253927 -2.247872657688 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 C14 Shell 14 SP 6 bf 29 - 32 2.943428223477 0.732366396268 -0.454972312399 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 H15 Shell 15 S 6 bf 33 - 33 3.006193755459 1.723557977934 -2.250081747537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.307718013609 1.432247025051 0.906785125946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6736275740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109737956783 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.22D-03 Max=3.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.92D-04 Max=7.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.42D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.00D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.86D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.81D-07 Max=6.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.55D-07 Max=1.66D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.43D-08 Max=2.03D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.72D-09 Max=2.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04916 -0.94825 -0.91563 -0.80727 -0.75043 Alpha occ. eigenvalues -- -0.65406 -0.61523 -0.58532 -0.52375 -0.50877 Alpha occ. eigenvalues -- -0.49625 -0.46845 -0.46028 -0.43873 -0.42996 Alpha occ. eigenvalues -- -0.33484 -0.31785 Alpha virt. eigenvalues -- 0.01755 0.03412 0.10087 0.18728 0.19031 Alpha virt. eigenvalues -- 0.19989 0.21057 0.21590 0.21703 0.22780 Alpha virt. eigenvalues -- 0.23105 0.23418 0.23960 0.24109 0.24239 Alpha virt. eigenvalues -- 0.24293 0.24916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04916 -0.94825 -0.91563 -0.80727 -0.75043 1 1 C 1S 0.43948 -0.26823 0.29886 -0.26438 -0.17261 2 1PX 0.06207 0.06056 0.11990 0.19696 -0.02829 3 1PY -0.10037 0.09255 0.16999 0.15274 -0.12869 4 1PZ 0.05279 0.00400 0.05930 0.16857 -0.02349 5 2 C 1S 0.43435 -0.33283 -0.24741 -0.24443 0.18998 6 1PX 0.09926 -0.00058 -0.02666 0.09597 -0.05193 7 1PY 0.06237 -0.05854 0.22313 -0.24637 -0.10916 8 1PZ 0.05366 -0.01199 -0.05816 0.16884 -0.00531 9 3 H 1S 0.14634 -0.10837 0.14650 -0.17323 -0.11159 10 4 H 1S 0.14402 -0.13880 -0.12270 -0.16238 0.13112 11 5 C 1S 0.33238 -0.12172 -0.46262 0.39116 0.03248 12 1PX -0.02264 0.10596 0.04411 0.01681 -0.15108 13 1PY 0.10593 -0.06312 0.00693 -0.09139 0.05549 14 1PZ -0.05335 0.03589 0.04643 0.10969 -0.04861 15 6 H 1S 0.11584 -0.03475 -0.22958 0.22440 -0.00633 16 7 H 1S 0.15164 -0.02603 -0.18178 0.24063 -0.03290 17 8 C 1S 0.35301 0.00233 0.47137 0.37272 -0.06506 18 1PX -0.06618 0.12508 -0.06167 0.06402 0.17197 19 1PY -0.08037 0.00463 0.03569 0.06963 -0.02164 20 1PZ -0.05561 0.01916 -0.04705 0.11729 0.02362 21 9 H 1S 0.12595 0.02336 0.23234 0.21658 -0.00742 22 10 H 1S 0.16004 0.02017 0.17955 0.23511 -0.00117 23 11 C 1S 0.25839 0.48489 -0.19747 -0.15429 -0.41389 24 1PX -0.02799 0.08129 0.03663 -0.08106 0.01553 25 1PY 0.06909 0.12951 0.06001 -0.05339 0.27400 26 1PZ 0.01010 -0.00788 -0.00728 0.05839 0.00703 27 12 H 1S 0.10418 0.20488 -0.11073 -0.04491 -0.28964 28 13 H 1S 0.11067 0.19217 -0.11233 -0.07647 -0.27313 29 14 C 1S 0.27296 0.51772 0.06055 -0.11350 0.41474 30 1PX -0.05708 0.02232 -0.02407 -0.04919 0.11331 31 1PY -0.04178 -0.12979 0.11758 0.10839 0.24568 32 1PZ 0.01138 -0.00792 0.01698 0.06501 -0.01271 33 15 H 1S 0.11752 0.21380 0.05404 -0.05549 0.27184 34 16 H 1S 0.11058 0.22725 0.05017 -0.02085 0.28662 6 7 8 9 10 O O O O O Eigenvalues -- -0.65406 -0.61523 -0.58532 -0.52375 -0.50877 1 1 C 1S 0.28984 0.00138 0.02798 -0.03129 -0.00878 2 1PX -0.02709 -0.08105 -0.22012 -0.28438 -0.07560 3 1PY 0.19927 0.31929 0.01872 -0.21992 0.11652 4 1PZ -0.11339 -0.23182 -0.10814 -0.12329 -0.04052 5 2 C 1S -0.28710 0.01165 0.01116 -0.01965 -0.03903 6 1PX 0.11611 -0.22579 -0.18633 -0.14448 -0.17340 7 1PY 0.15287 -0.24169 0.09855 0.32725 -0.05014 8 1PZ 0.10646 -0.24472 -0.09927 -0.12130 -0.12036 9 3 H 1S 0.27292 0.25369 0.13250 0.02871 0.09429 10 4 H 1S -0.26401 0.26438 0.11205 0.03956 0.13753 11 5 C 1S 0.23559 0.05001 -0.00259 -0.00436 0.00878 12 1PX 0.11107 -0.08657 0.05414 0.19220 -0.00317 13 1PY -0.16075 -0.32401 -0.10366 -0.09811 -0.13809 14 1PZ 0.24305 -0.15617 0.17478 0.34219 0.07986 15 6 H 1S 0.18537 0.25673 0.04588 0.01823 0.08999 16 7 H 1S 0.24008 -0.14013 0.11775 0.25366 0.04405 17 8 C 1S -0.23253 0.05867 -0.01757 -0.00313 0.03164 18 1PX -0.16086 0.07710 0.09227 0.22069 -0.02951 19 1PY -0.07265 0.33866 0.05733 0.01302 -0.08790 20 1PZ -0.25800 -0.13574 0.17470 0.33038 0.16402 21 9 H 1S -0.17331 0.26595 0.03602 0.03780 -0.07135 22 10 H 1S -0.24733 -0.13116 0.10985 0.24006 0.14917 23 11 C 1S -0.13303 0.01578 -0.00396 -0.01579 0.02948 24 1PX -0.01977 -0.00480 0.19168 -0.11747 -0.02306 25 1PY 0.09321 -0.11390 -0.07976 -0.13463 0.56277 26 1PZ 0.03454 -0.12308 0.42759 -0.24508 -0.02251 27 12 H 1S -0.08311 -0.00247 0.28257 -0.09460 -0.24989 28 13 H 1S -0.10916 0.11842 -0.24995 0.20027 -0.15337 29 14 C 1S 0.13664 -0.00559 0.00016 -0.01646 0.04040 30 1PX 0.05832 0.03630 0.21592 -0.04231 -0.25462 31 1PY 0.06638 0.09785 -0.01012 0.17188 -0.50155 32 1PZ -0.07380 -0.11970 0.42502 -0.22273 0.00694 33 15 H 1S 0.13001 0.10412 -0.24558 0.18573 -0.17070 34 16 H 1S 0.06724 -0.01440 0.28645 -0.08178 -0.22669 11 12 13 14 15 O O O O O Eigenvalues -- -0.49625 -0.46845 -0.46028 -0.43873 -0.42996 1 1 C 1S -0.07555 -0.03501 0.04483 0.03918 -0.01358 2 1PX -0.13882 0.19154 -0.21384 -0.14860 0.18525 3 1PY 0.08169 -0.32121 0.01051 -0.29453 -0.04429 4 1PZ -0.15291 -0.23607 -0.23621 0.25797 0.15767 5 2 C 1S 0.06622 -0.00209 -0.04587 0.04353 0.01956 6 1PX 0.04615 0.23632 0.31483 -0.00861 -0.17864 7 1PY -0.07183 0.20130 0.01480 0.32894 0.04786 8 1PZ 0.16424 -0.27559 0.16169 0.22788 -0.14103 9 3 H 1S 0.11590 -0.12944 0.22690 -0.21714 -0.18754 10 4 H 1S -0.04915 -0.03902 -0.28796 -0.18698 0.18170 11 5 C 1S 0.04646 0.00301 0.06555 -0.00210 -0.02591 12 1PX 0.00721 0.28198 -0.03894 -0.18441 0.09105 13 1PY 0.47766 -0.15702 0.04441 -0.28381 -0.00953 14 1PZ 0.20972 -0.11554 -0.30080 -0.01729 0.26377 15 6 H 1S -0.35308 0.10752 0.04405 0.24794 -0.04903 16 7 H 1S 0.23602 -0.04932 -0.18246 -0.13224 0.18497 17 8 C 1S -0.03938 0.02929 -0.05979 -0.00120 0.02656 18 1PX 0.16326 0.32905 0.18340 -0.07872 -0.10172 19 1PY 0.43289 0.04387 0.06091 0.36119 0.05451 20 1PZ -0.12110 -0.26760 0.21451 -0.00358 -0.27407 21 9 H 1S 0.33388 0.15153 0.03839 0.25981 0.05500 22 10 H 1S -0.18363 -0.15890 0.11805 -0.13440 -0.20147 23 11 C 1S 0.03713 0.00497 0.00223 0.00343 0.00240 24 1PX 0.02291 -0.21824 -0.17156 0.24091 -0.11832 25 1PY 0.12497 0.07502 0.05723 0.11750 0.03364 26 1PZ 0.05354 0.22450 -0.26198 -0.04353 -0.35240 27 12 H 1S -0.00212 0.02613 -0.23158 -0.00434 -0.25528 28 13 H 1S -0.06966 -0.12751 0.19320 -0.05489 0.25883 29 14 C 1S -0.01788 0.00217 -0.00114 -0.00670 -0.00266 30 1PX -0.05459 -0.32004 0.09225 0.17436 0.14419 31 1PY -0.12654 0.03733 -0.04055 -0.20709 -0.04184 32 1PZ -0.07085 0.11950 0.31394 -0.10822 0.36099 33 15 H 1S -0.00359 -0.05970 -0.23013 -0.00855 -0.27349 34 16 H 1S -0.10343 -0.08886 0.21107 -0.03049 0.26245 16 17 18 19 20 O O V V V Eigenvalues -- -0.33484 -0.31785 0.01755 0.03412 0.10087 1 1 C 1S -0.00868 0.00051 0.00419 -0.01444 0.05001 2 1PX 0.16698 0.33136 -0.28808 0.23864 -0.26439 3 1PY -0.03281 -0.12790 0.11331 -0.04968 0.06949 4 1PZ -0.08527 -0.40321 0.30785 -0.23031 0.31580 5 2 C 1S 0.00012 -0.00340 -0.00253 0.01292 -0.04570 6 1PX 0.34231 0.17990 0.04353 -0.40203 0.26302 7 1PY -0.04895 -0.04007 -0.03635 0.06846 -0.06619 8 1PZ -0.40578 -0.10486 -0.03645 0.39463 -0.29217 9 3 H 1S -0.04850 0.03661 0.02674 0.03445 0.01342 10 4 H 1S 0.05467 -0.04906 0.04435 0.01184 -0.00217 11 5 C 1S 0.06250 -0.02089 0.09848 0.03182 -0.05276 12 1PX 0.36978 -0.37476 0.47127 0.25457 -0.32530 13 1PY 0.06399 -0.02858 0.05315 0.01132 -0.02684 14 1PZ -0.11914 0.22253 -0.22910 -0.12825 0.14198 15 6 H 1S -0.04803 0.02756 -0.00527 0.00424 -0.02382 16 7 H 1S 0.06878 0.07751 0.03509 -0.07018 0.02520 17 8 C 1S -0.03385 0.06971 0.07487 0.08734 0.08358 18 1PX -0.33086 0.21976 0.31498 0.24905 0.35495 19 1PY 0.20065 -0.16349 -0.18587 -0.17075 -0.21128 20 1PZ 0.22748 -0.07469 -0.18614 -0.15214 -0.18205 21 9 H 1S 0.03938 -0.03067 -0.00956 -0.00105 0.02365 22 10 H 1S 0.08213 0.07555 -0.05069 0.06666 -0.02426 23 11 C 1S -0.04845 -0.05505 -0.10220 0.02883 0.06276 24 1PX 0.05289 0.53488 0.52353 -0.18263 -0.32858 25 1PY 0.06468 -0.03336 -0.00798 0.00556 -0.00027 26 1PZ 0.00442 -0.21321 -0.20662 0.06945 0.13144 27 12 H 1S -0.04893 0.04484 -0.01757 -0.05797 -0.00901 28 13 H 1S -0.07374 0.04163 -0.02234 -0.04857 -0.01310 29 14 C 1S -0.05565 -0.06351 -0.00707 -0.11953 -0.09251 30 1PX 0.44783 0.09647 -0.00922 0.45269 0.35507 31 1PY -0.16924 -0.10825 -0.00334 -0.21035 -0.16748 32 1PZ -0.20130 -0.03823 -0.00033 -0.20430 -0.16473 33 15 H 1S 0.06017 -0.06355 -0.05889 -0.00188 0.00162 34 16 H 1S 0.06016 -0.04946 -0.07349 0.00929 -0.00157 21 22 23 24 25 V V V V V Eigenvalues -- 0.18728 0.19031 0.19989 0.21057 0.21590 1 1 C 1S 0.12774 -0.05569 0.01254 -0.00063 -0.31925 2 1PX 0.40836 0.12379 -0.03709 -0.00310 -0.17383 3 1PY 0.16595 0.44859 -0.09301 0.01743 0.17997 4 1PZ 0.29954 -0.00832 -0.01699 0.00356 -0.12243 5 2 C 1S 0.11580 -0.01608 -0.00463 0.02373 0.40683 6 1PX 0.25748 -0.07579 -0.00743 0.01133 0.25098 7 1PY 0.00367 0.56382 -0.10561 -0.00519 0.01050 8 1PZ 0.24129 -0.17366 0.02049 0.01264 0.15627 9 3 H 1S 0.18896 -0.22604 0.02677 -0.00769 -0.00212 10 4 H 1S 0.28612 0.04505 -0.02718 -0.00343 -0.05500 11 5 C 1S -0.14687 0.15288 -0.03235 -0.01944 -0.23394 12 1PX 0.13357 -0.17928 0.01623 0.00737 0.17735 13 1PY -0.10849 0.33926 -0.05021 -0.02781 -0.09853 14 1PZ 0.23518 -0.18094 0.02579 -0.00298 0.28801 15 6 H 1S 0.08070 0.18711 -0.01197 -0.01048 0.16608 16 7 H 1S -0.12992 0.00471 0.00569 0.02007 -0.12558 17 8 C 1S -0.22072 -0.02174 0.03182 -0.00818 0.18250 18 1PX 0.34283 0.14851 -0.02702 0.01270 -0.12290 19 1PY 0.15557 0.17095 -0.01943 0.03471 0.16084 20 1PZ 0.32404 -0.00890 -0.02783 -0.02904 -0.33287 21 9 H 1S -0.04772 -0.22350 -0.01017 -0.03470 -0.29852 22 10 H 1S -0.11560 0.09084 0.00303 0.04580 0.24942 23 11 C 1S 0.01424 0.04650 0.28182 -0.02137 -0.01300 24 1PX -0.00731 0.02166 0.06739 -0.15253 -0.01643 25 1PY 0.03246 0.09403 0.61227 0.05181 -0.01633 26 1PZ 0.00502 0.00332 0.03209 -0.38018 0.03550 27 12 H 1S 0.00545 0.01567 0.08901 0.38751 -0.02511 28 13 H 1S 0.00856 0.01184 0.09631 -0.34955 0.03293 29 14 C 1S -0.00978 -0.04008 -0.26232 -0.02420 0.01524 30 1PX -0.01094 0.03367 0.19978 -0.19107 0.02432 31 1PY 0.03403 0.09487 0.59732 0.02160 -0.02621 32 1PZ 0.01062 -0.00089 -0.03192 -0.42201 0.01160 33 15 H 1S 0.00530 -0.01619 -0.11866 -0.38316 0.00881 34 16 H 1S -0.01471 -0.02829 -0.10517 0.43089 -0.02058 26 27 28 29 30 V V V V V Eigenvalues -- 0.21703 0.22780 0.23105 0.23418 0.23960 1 1 C 1S -0.31460 0.30050 -0.04605 0.08138 -0.23456 2 1PX -0.07769 -0.16613 0.06858 -0.04387 0.04966 3 1PY -0.08486 -0.04025 0.04660 0.00050 -0.33387 4 1PZ -0.03891 -0.13125 0.07805 -0.06270 0.16862 5 2 C 1S -0.14150 -0.33957 0.05676 -0.09106 -0.30922 6 1PX 0.09635 0.14971 0.02106 0.04784 0.07745 7 1PY 0.18123 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12 H 1S 0.02188 -0.10238 0.09544 0.41367 0.02282 28 13 H 1S -0.02832 -0.03139 0.12499 0.23734 0.09065 29 14 C 1S -0.00566 -0.10083 -0.12423 0.44259 -0.02953 30 1PX 0.01105 -0.06395 -0.05710 0.19233 -0.02366 31 1PY 0.01668 -0.00423 -0.05254 0.02791 -0.03821 32 1PZ -0.03615 -0.00857 0.03012 0.03489 -0.00978 33 15 H 1S -0.03569 0.06306 0.12070 -0.29597 0.02480 34 16 H 1S 0.02630 0.10722 0.09940 -0.44055 0.05004 31 32 33 34 V V V V Eigenvalues -- 0.24109 0.24239 0.24293 0.24916 1 1 C 1S 0.23060 0.09115 0.01987 0.10087 2 1PX 0.01072 -0.02135 -0.04732 -0.17704 3 1PY -0.23936 -0.10865 0.07195 0.07438 4 1PZ 0.06961 0.01292 -0.05735 -0.23513 5 2 C 1S -0.10235 -0.06132 0.03256 -0.10177 6 1PX -0.19095 -0.07038 -0.00352 0.19753 7 1PY -0.30442 -0.12315 0.01940 -0.02658 8 1PZ -0.13941 -0.04328 0.00599 0.24733 9 3 H 1S 0.01655 -0.00490 -0.09751 -0.27978 10 4 H 1S -0.20198 -0.05560 -0.01478 0.28835 11 5 C 1S -0.16697 -0.03282 0.10864 -0.33892 12 1PX 0.06940 0.03639 0.04067 -0.03523 13 1PY 0.38183 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0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85399 17 8 C 1S 0.00000 1.12298 18 1PX 0.00000 0.00000 0.98056 19 1PY 0.00000 0.00000 0.00000 1.07534 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07257 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86973 22 10 H 1S 0.00000 0.85574 23 11 C 1S 0.00000 0.00000 1.12372 24 1PX 0.00000 0.00000 0.00000 1.01109 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02138 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11376 27 12 H 1S 0.00000 0.86612 28 13 H 1S 0.00000 0.00000 0.85980 29 14 C 1S 0.00000 0.00000 0.00000 1.11844 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02505 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.00749 32 1PZ 0.00000 1.11362 33 15 H 1S 0.00000 0.00000 0.86034 34 16 H 1S 0.00000 0.00000 0.00000 0.86570 Gross orbital populations: 1 1 1 C 1S 1.10137 2 1PX 0.99918 3 1PY 1.01495 4 1PZ 1.05317 5 2 C 1S 1.09974 6 1PX 1.02243 7 1PY 0.98242 8 1PZ 1.04351 9 3 H 1S 0.86177 10 4 H 1S 0.86297 11 5 C 1S 1.12593 12 1PX 0.99414 13 1PY 1.07457 14 1PZ 1.07913 15 6 H 1S 0.86730 16 7 H 1S 0.85399 17 8 C 1S 1.12298 18 1PX 0.98056 19 1PY 1.07534 20 1PZ 1.07257 21 9 H 1S 0.86973 22 10 H 1S 0.85574 23 11 C 1S 1.12372 24 1PX 1.01109 25 1PY 1.02138 26 1PZ 1.11376 27 12 H 1S 0.86612 28 13 H 1S 0.85980 29 14 C 1S 1.11844 30 1PX 1.02505 31 1PY 1.00749 32 1PZ 1.11362 33 15 H 1S 0.86034 34 16 H 1S 0.86570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861765 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.273774 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867296 7 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853987 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.251457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869726 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855742 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.269960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866123 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859796 0.000000 0.000000 0.000000 14 C 0.000000 4.264597 0.000000 0.000000 15 H 0.000000 0.000000 0.860337 0.000000 16 H 0.000000 0.000000 0.000000 0.865696 Mulliken charges: 1 1 C -0.168667 2 C -0.148103 3 H 0.138235 4 H 0.137026 5 C -0.273774 6 H 0.132704 7 H 0.146013 8 C -0.251457 9 H 0.130274 10 H 0.144258 11 C -0.269960 12 H 0.133877 13 H 0.140204 14 C -0.264597 15 H 0.139663 16 H 0.134304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030432 2 C -0.011077 5 C 0.004942 8 C 0.023075 11 C 0.004121 14 C 0.009370 APT charges: 1 1 C -0.168667 2 C -0.148103 3 H 0.138235 4 H 0.137026 5 C -0.273774 6 H 0.132704 7 H 0.146013 8 C -0.251457 9 H 0.130274 10 H 0.144258 11 C -0.269960 12 H 0.133877 13 H 0.140204 14 C -0.264597 15 H 0.139663 16 H 0.134304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030432 2 C -0.011077 5 C 0.004942 8 C 0.023075 11 C 0.004121 14 C 0.009370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6259 Y= -0.0743 Z= 0.1175 Tot= 0.6412 N-N= 1.436736275740D+02 E-N=-2.455228632132D+02 KE=-2.099642115899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.049159 -1.068162 2 O -0.948254 -0.968799 3 O -0.915633 -0.935483 4 O -0.807272 -0.820222 5 O -0.750434 -0.776686 6 O -0.654060 -0.679535 7 O -0.615232 -0.610446 8 O -0.585325 -0.585202 9 O -0.523748 -0.498215 10 O -0.508775 -0.490160 11 O -0.496254 -0.505326 12 O -0.468447 -0.460409 13 O -0.460277 -0.477387 14 O -0.438727 -0.445369 15 O -0.429959 -0.455685 16 O -0.334842 -0.366011 17 O -0.317848 -0.355113 18 V 0.017546 -0.262011 19 V 0.034116 -0.253370 20 V 0.100866 -0.218071 21 V 0.187284 -0.176317 22 V 0.190312 -0.161583 23 V 0.199893 -0.154661 24 V 0.210573 -0.235461 25 V 0.215898 -0.198024 26 V 0.217029 -0.223427 27 V 0.227799 -0.239339 28 V 0.231051 -0.242565 29 V 0.234185 -0.246049 30 V 0.239596 -0.207756 31 V 0.241088 -0.185225 32 V 0.242385 -0.202904 33 V 0.242925 -0.226949 34 V 0.249160 -0.213795 Total kinetic energy from orbitals=-2.099642115899D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.404 0.290 57.702 0.440 -0.801 24.292 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035224 -0.000057939 -0.000018500 2 6 -0.000017147 0.000084050 -0.000047498 3 1 0.000001117 0.000009413 0.000005507 4 1 -0.000002083 -0.000006858 0.000017042 5 6 0.034174280 0.005258603 -0.012860023 6 1 0.000006380 0.000023811 -0.000006322 7 1 0.000009574 -0.000002979 -0.000006340 8 6 0.028084157 -0.018762622 -0.013572503 9 1 -0.000002231 0.000004430 -0.000005645 10 1 -0.000011115 0.000037995 -0.000031134 11 6 -0.034124614 -0.005406873 0.012921401 12 1 -0.000030264 0.000023734 0.000009700 13 1 -0.000011151 0.000011787 -0.000030808 14 6 -0.028049445 0.018769475 0.013636235 15 1 0.000002960 0.000012624 0.000000438 16 1 0.000004806 0.000001349 -0.000011550 ------------------------------------------------------------------- Cartesian Forces: Max 0.034174280 RMS 0.010578676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036343104 RMS 0.005453911 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11262 0.00069 0.00179 0.00872 0.01047 Eigenvalues --- 0.01636 0.01797 0.02261 0.02844 0.02989 Eigenvalues --- 0.03124 0.03153 0.03608 0.04134 0.04198 Eigenvalues --- 0.04571 0.04779 0.05063 0.05337 0.06207 Eigenvalues --- 0.06444 0.06735 0.07869 0.10059 0.10778 Eigenvalues --- 0.11002 0.13308 0.13547 0.25747 0.25844 Eigenvalues --- 0.25901 0.26013 0.26550 0.27003 0.27131 Eigenvalues --- 0.27526 0.27902 0.28117 0.40570 0.48485 Eigenvalues --- 0.49216 0.64403 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R3 D43 1 0.59873 0.58622 -0.18341 -0.15485 -0.15140 R5 D39 D12 D6 D9 1 -0.15021 0.14665 -0.13041 0.12910 0.12836 RFO step: Lambda0=1.481261447D-02 Lambda=-8.00129184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.03852416 RMS(Int)= 0.00241480 Iteration 2 RMS(Cart)= 0.00194522 RMS(Int)= 0.00151245 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00151245 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60204 -0.00155 0.00000 0.05011 0.05061 2.65265 R2 2.05728 0.00000 0.00000 0.00212 0.00212 2.05939 R3 2.68166 -0.00079 0.00000 -0.06878 -0.06856 2.61310 R4 2.05974 -0.00001 0.00000 0.00105 0.00105 2.06080 R5 2.66572 -0.00067 0.00000 -0.05891 -0.05862 2.60710 R6 2.03963 -0.00002 0.00000 0.00364 0.00364 2.04327 R7 2.04607 0.00000 0.00000 0.00223 0.00223 2.04830 R8 4.02893 -0.03634 0.00000 0.02643 0.02643 4.05535 R9 2.04672 0.00000 0.00000 -0.00132 -0.00132 2.04540 R10 2.05380 -0.00004 0.00000 -0.00285 -0.00285 2.05095 R11 3.77945 -0.03591 0.00000 0.15537 0.15503 3.93448 R12 2.04144 -0.00002 0.00000 0.00264 0.00264 2.04408 R13 2.04268 0.00002 0.00000 0.00208 0.00208 2.04476 R14 2.68147 0.00157 0.00000 -0.06968 -0.07019 2.61128 R15 2.05154 0.00001 0.00000 -0.00360 -0.00360 2.04794 R16 2.05073 0.00000 0.00000 -0.00323 -0.00323 2.04750 A1 2.09627 0.00059 0.00000 -0.02672 -0.02663 2.06964 A2 2.10437 -0.00137 0.00000 0.00188 0.00138 2.10575 A3 2.07309 0.00068 0.00000 0.02055 0.02052 2.09361 A4 2.09226 0.00053 0.00000 -0.02505 -0.02496 2.06730 A5 2.10841 -0.00122 0.00000 0.00246 0.00204 2.11044 A6 2.07415 0.00061 0.00000 0.01879 0.01873 2.09288 A7 2.09645 -0.00041 0.00000 0.01457 0.01394 2.11039 A8 2.10277 0.00054 0.00000 0.03106 0.02856 2.13133 A9 1.74540 -0.00062 0.00000 -0.01229 -0.01160 1.73380 A10 1.98684 -0.00002 0.00000 -0.00319 -0.00504 1.98179 A11 1.78162 0.00089 0.00000 -0.00444 -0.00458 1.77704 A12 1.59435 -0.00043 0.00000 -0.07680 -0.07604 1.51831 A13 2.07623 -0.00033 0.00000 0.02976 0.02741 2.10364 A14 2.08076 0.00052 0.00000 0.04571 0.04012 2.12089 A15 1.79020 -0.00068 0.00000 -0.03519 -0.03443 1.75577 A16 1.97159 -0.00005 0.00000 0.01008 0.00551 1.97710 A17 1.78432 0.00087 0.00000 -0.01797 -0.01725 1.76707 A18 1.65719 -0.00037 0.00000 -0.09726 -0.09582 1.56137 A19 1.62051 -0.00081 0.00000 -0.06183 -0.06110 1.55941 A20 1.61736 -0.00090 0.00000 -0.05956 -0.05866 1.55871 A21 1.90681 0.00208 0.00000 0.00913 0.00866 1.91546 A22 1.99665 0.00016 0.00000 -0.00004 -0.00415 1.99251 A23 2.08939 -0.00067 0.00000 0.02394 0.02295 2.11234 A24 2.08448 0.00027 0.00000 0.02913 0.02758 2.11205 A25 1.92593 0.00191 0.00000 -0.00733 -0.00734 1.91859 A26 1.67343 -0.00075 0.00000 -0.07435 -0.07287 1.60057 A27 1.65929 -0.00076 0.00000 -0.08042 -0.07892 1.58036 A28 2.06283 0.00017 0.00000 0.04274 0.03928 2.10211 A29 2.06719 -0.00066 0.00000 0.03983 0.03668 2.10387 A30 1.97773 0.00017 0.00000 0.01309 0.00577 1.98349 D1 0.01067 0.00000 0.00000 -0.00744 -0.00748 0.00319 D2 3.01201 -0.00070 0.00000 -0.03767 -0.03703 2.97498 D3 -2.98182 0.00069 0.00000 0.02444 0.02369 -2.95813 D4 0.01951 -0.00001 0.00000 -0.00579 -0.00586 0.01366 D5 2.99733 -0.00082 0.00000 -0.02640 -0.02733 2.97000 D6 -0.75291 -0.00059 0.00000 0.12852 0.12999 -0.62291 D7 1.04588 -0.00128 0.00000 0.00613 0.00569 1.05156 D8 0.00288 -0.00013 0.00000 0.00903 0.00826 0.01114 D9 2.53583 0.00009 0.00000 0.16395 0.16559 2.70142 D10 -1.94857 -0.00059 0.00000 0.04156 0.04128 -1.90729 D11 -2.92765 0.00083 0.00000 -0.01968 -0.01959 -2.94724 D12 0.70132 0.00058 0.00000 -0.11853 -0.11915 0.58216 D13 -1.00143 0.00133 0.00000 -0.02764 -0.02767 -1.02910 D14 0.07512 0.00013 0.00000 -0.05305 -0.05303 0.02208 D15 -2.57910 -0.00012 0.00000 -0.15190 -0.15260 -2.73170 D16 2.00134 0.00064 0.00000 -0.06101 -0.06112 1.94022 D17 3.01657 0.00041 0.00000 0.01512 0.01445 3.03102 D18 -1.26635 0.00044 0.00000 0.00597 0.00691 -1.25944 D19 0.87172 0.00092 0.00000 0.01397 0.01377 0.88549 D20 -1.10286 0.00006 0.00000 0.02469 0.02359 -1.07927 D21 0.89740 0.00008 0.00000 0.01554 0.01605 0.91345 D22 3.03547 0.00056 0.00000 0.02353 0.02291 3.05838 D23 0.89967 0.00004 0.00000 0.00191 0.00091 0.90058 D24 2.89993 0.00007 0.00000 -0.00724 -0.00662 2.89330 D25 -1.24519 0.00054 0.00000 0.00076 0.00024 -1.24495 D26 -0.92073 -0.00081 0.00000 -0.00831 -0.00862 -0.92936 D27 1.22612 -0.00031 0.00000 -0.00067 -0.00235 1.22377 D28 -3.06536 -0.00036 0.00000 -0.01031 -0.01004 -3.07540 D29 -3.08104 -0.00053 0.00000 -0.01929 -0.01848 -3.09952 D30 -0.93419 -0.00003 0.00000 -0.01166 -0.01221 -0.94640 D31 1.05751 -0.00008 0.00000 -0.02129 -0.01989 1.03762 D32 1.19846 -0.00055 0.00000 0.00085 0.00169 1.20015 D33 -2.93787 -0.00004 0.00000 0.00848 0.00796 -2.92991 D34 -0.94617 -0.00009 0.00000 -0.00115 0.00028 -0.94589 D35 0.02589 0.00007 0.00000 -0.00202 -0.00212 0.02377 D36 -1.87355 -0.00039 0.00000 0.07306 0.07408 -1.79948 D37 1.90984 0.00005 0.00000 -0.08669 -0.08759 1.82225 D38 -1.80785 0.00001 0.00000 0.05738 0.05760 -1.75025 D39 2.57589 -0.00046 0.00000 0.13246 0.13380 2.70969 D40 0.07611 -0.00001 0.00000 -0.02728 -0.02787 0.04823 D41 1.85315 0.00049 0.00000 -0.05584 -0.05640 1.79676 D42 -0.04629 0.00002 0.00000 0.01924 0.01981 -0.02648 D43 -2.54608 0.00047 0.00000 -0.14051 -0.14186 -2.68794 Item Value Threshold Converged? Maximum Force 0.036343 0.000450 NO RMS Force 0.005454 0.000300 NO Maximum Displacement 0.147983 0.001800 NO RMS Displacement 0.038399 0.001200 NO Predicted change in Energy= 3.695669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060209 0.975670 -0.265379 2 6 0 -1.395912 -0.387188 -0.284222 3 1 0 -1.510766 1.633919 -1.007900 4 1 0 -2.094180 -0.739739 -1.044074 5 6 0 -0.714175 -1.296085 0.498394 6 1 0 -0.845900 -2.359921 0.356957 7 1 0 -0.317962 -1.034557 1.472811 8 6 0 -0.025481 1.435905 0.528120 9 1 0 0.336252 2.450915 0.425881 10 1 0 0.176629 1.004709 1.503380 11 6 0 1.268935 -0.993624 -0.263912 12 1 0 1.651158 -1.653372 0.503337 13 1 0 0.980422 -1.496864 -1.177321 14 6 0 1.570491 0.354891 -0.258748 15 1 0 1.546003 0.926541 -1.179111 16 1 0 2.233821 0.767900 0.491831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403721 0.000000 3 H 1.089784 2.149832 0.000000 4 H 2.148974 1.090526 2.444573 0.000000 5 C 2.421561 1.379618 3.389454 2.143162 0.000000 6 H 3.399912 2.145996 4.272662 2.479129 1.081251 7 H 2.759212 2.160608 3.833728 3.094605 1.083914 8 C 1.382794 2.421083 2.145842 3.388914 2.817614 9 H 2.145761 3.399921 2.476830 4.271773 3.892128 10 H 2.158500 2.757858 3.090265 3.832649 2.664053 11 C 3.050088 2.733054 3.896696 3.461741 2.146001 12 H 3.854128 3.392360 4.804986 4.154126 2.392170 13 H 3.333052 2.770553 4.004563 3.169253 2.391651 14 C 2.702961 3.057920 3.419253 3.904455 2.918679 15 H 2.762184 3.343886 3.142218 4.005703 3.586432 16 H 3.386321 3.887344 4.125666 4.833588 3.598716 6 7 8 9 10 6 H 0.000000 7 H 1.811198 0.000000 8 C 3.887245 2.661046 0.000000 9 H 4.954430 3.697644 1.082381 0.000000 10 H 3.698727 2.098609 1.085316 1.810524 0.000000 11 C 2.593216 2.352897 2.864514 3.634633 2.882670 12 H 2.599218 2.280404 3.515020 4.310470 3.199955 13 H 2.536598 2.987094 3.538573 4.309312 3.753679 14 C 3.686223 2.914638 2.082038 2.526931 2.338848 15 H 4.345289 3.788530 2.375637 2.522540 3.012814 16 H 4.391598 3.274564 2.356267 2.537254 2.304636 11 12 13 14 15 11 C 0.000000 12 H 1.081681 0.000000 13 H 1.082038 1.816314 0.000000 14 C 1.381831 2.149512 2.149641 0.000000 15 H 2.145085 3.081825 2.488529 1.083721 0.000000 16 H 2.145954 2.490420 3.079973 1.083490 1.813920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139618 0.876978 -0.280432 2 6 0 -1.355356 -0.510026 -0.291049 3 1 0 -1.640899 1.488343 -1.030485 4 1 0 -2.015357 -0.927282 -1.052327 5 6 0 -0.602233 -1.350681 0.502329 6 1 0 -0.639988 -2.422901 0.368083 7 1 0 -0.236611 -1.048902 1.477071 8 6 0 -0.154028 1.431024 0.515660 9 1 0 0.118690 2.472933 0.407956 10 1 0 0.078490 1.025836 1.495287 11 6 0 1.351956 -0.882057 -0.250570 12 1 0 1.785133 -1.500691 0.523822 13 1 0 1.114255 -1.414826 -1.161866 14 6 0 1.535015 0.487591 -0.253723 15 1 0 1.466867 1.048539 -1.178463 16 1 0 2.155010 0.961969 0.497625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139079 3.8575254 2.4560517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0495751889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999046 0.003124 0.002022 -0.043508 Ang= 5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112990954715 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164999 0.003875340 -0.000532293 2 6 -0.002140697 -0.003793041 -0.000233196 3 1 0.000130271 0.000007168 -0.000217992 4 1 0.000141946 -0.000055391 -0.000190072 5 6 0.003509222 -0.000740745 -0.001291272 6 1 -0.000270546 -0.000148071 0.000418786 7 1 0.000207174 0.000215328 0.000034178 8 6 0.002397360 0.000342167 -0.000613287 9 1 -0.000116592 0.000446829 0.000333617 10 1 0.000555015 -0.000563702 -0.000034027 11 6 -0.003373746 -0.002386191 0.001306479 12 1 0.000077937 -0.000100716 0.000199210 13 1 -0.000182837 0.000153157 -0.000282780 14 6 -0.000224781 0.002337201 0.000761228 15 1 -0.000647411 0.000192160 -0.000267943 16 1 -0.000227314 0.000218509 0.000609365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875340 RMS 0.001312023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004669435 RMS 0.000737755 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12015 0.00082 0.00188 0.00929 0.01049 Eigenvalues --- 0.01713 0.01797 0.02260 0.02846 0.02988 Eigenvalues --- 0.03122 0.03146 0.03622 0.04134 0.04193 Eigenvalues --- 0.04554 0.04770 0.05046 0.05319 0.06204 Eigenvalues --- 0.06523 0.06723 0.07989 0.10009 0.10767 Eigenvalues --- 0.10989 0.13290 0.13512 0.25746 0.25844 Eigenvalues --- 0.25900 0.26013 0.26547 0.27001 0.27130 Eigenvalues --- 0.27522 0.27901 0.28117 0.40553 0.48474 Eigenvalues --- 0.49199 0.64242 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 R3 1 -0.59274 -0.58627 0.18042 0.15745 0.15280 D39 R5 D6 R1 D9 1 -0.15260 0.14831 -0.13676 -0.13662 -0.13551 RFO step: Lambda0=6.921950350D-05 Lambda=-6.17930846D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.03649153 RMS(Int)= 0.00099213 Iteration 2 RMS(Cart)= 0.00078807 RMS(Int)= 0.00067587 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00067587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65265 0.00467 0.00000 0.01225 0.01274 2.66539 R2 2.05939 0.00010 0.00000 0.00127 0.00127 2.06066 R3 2.61310 0.00133 0.00000 -0.01602 -0.01581 2.59729 R4 2.06080 0.00006 0.00000 -0.00272 -0.00272 2.05808 R5 2.60710 0.00107 0.00000 0.00875 0.00904 2.61614 R6 2.04327 0.00012 0.00000 0.00477 0.00477 2.04804 R7 2.04830 0.00016 0.00000 0.00634 0.00634 2.05464 R8 4.05535 -0.00288 0.00000 -0.19360 -0.19374 3.86161 R9 2.04540 0.00035 0.00000 -0.00582 -0.00582 2.03958 R10 2.05095 0.00030 0.00000 -0.00459 -0.00459 2.04636 R11 3.93448 -0.00210 0.00000 0.18693 0.18674 4.12122 R12 2.04408 0.00023 0.00000 0.00659 0.00659 2.05067 R13 2.04476 0.00022 0.00000 0.00656 0.00656 2.05132 R14 2.61128 0.00247 0.00000 -0.00259 -0.00308 2.60820 R15 2.04794 0.00034 0.00000 -0.00634 -0.00634 2.04160 R16 2.04750 0.00037 0.00000 -0.00724 -0.00724 2.04026 A1 2.06964 0.00006 0.00000 -0.00571 -0.00605 2.06359 A2 2.10575 -0.00013 0.00000 0.00225 0.00296 2.10871 A3 2.09361 0.00005 0.00000 0.00403 0.00367 2.09728 A4 2.06730 0.00009 0.00000 0.00036 -0.00005 2.06725 A5 2.11044 -0.00018 0.00000 -0.00466 -0.00388 2.10656 A6 2.09288 0.00005 0.00000 0.00258 0.00217 2.09504 A7 2.11039 -0.00002 0.00000 -0.00862 -0.00945 2.10094 A8 2.13133 0.00000 0.00000 -0.01150 -0.01330 2.11803 A9 1.73380 -0.00006 0.00000 0.03642 0.03679 1.77058 A10 1.98179 -0.00002 0.00000 -0.00801 -0.00880 1.97299 A11 1.77704 0.00042 0.00000 0.00079 0.00079 1.77783 A12 1.51831 -0.00026 0.00000 0.03818 0.03836 1.55667 A13 2.10364 0.00005 0.00000 0.01832 0.01742 2.12106 A14 2.12089 0.00009 0.00000 0.01200 0.00910 2.12998 A15 1.75577 -0.00039 0.00000 -0.03535 -0.03496 1.72081 A16 1.97710 -0.00001 0.00000 0.00920 0.00805 1.98514 A17 1.76707 0.00067 0.00000 0.00340 0.00361 1.77068 A18 1.56137 -0.00057 0.00000 -0.06133 -0.06119 1.50018 A19 1.55941 -0.00020 0.00000 0.02412 0.02473 1.58414 A20 1.55871 -0.00027 0.00000 0.03606 0.03664 1.59535 A21 1.91546 0.00055 0.00000 0.01554 0.01474 1.93021 A22 1.99251 0.00013 0.00000 -0.00416 -0.00553 1.98698 A23 2.11234 -0.00012 0.00000 -0.01151 -0.01231 2.10003 A24 2.11205 -0.00005 0.00000 -0.01320 -0.01422 2.09783 A25 1.91859 0.00063 0.00000 -0.01120 -0.01197 1.90662 A26 1.60057 -0.00045 0.00000 -0.04958 -0.04887 1.55169 A27 1.58036 -0.00050 0.00000 -0.03931 -0.03851 1.54185 A28 2.10211 -0.00004 0.00000 0.01342 0.01177 2.11388 A29 2.10387 0.00000 0.00000 0.01748 0.01615 2.12002 A30 1.98349 0.00017 0.00000 0.01432 0.01180 1.99530 D1 0.00319 -0.00001 0.00000 -0.01561 -0.01561 -0.01242 D2 2.97498 -0.00024 0.00000 -0.02689 -0.02678 2.94819 D3 -2.95813 0.00014 0.00000 -0.01961 -0.01967 -2.97780 D4 0.01366 -0.00009 0.00000 -0.03089 -0.03085 -0.01719 D5 2.97000 -0.00001 0.00000 -0.04826 -0.04844 2.92156 D6 -0.62291 0.00032 0.00000 0.05759 0.05795 -0.56496 D7 1.05156 -0.00058 0.00000 -0.03545 -0.03531 1.01625 D8 0.01114 0.00014 0.00000 -0.05131 -0.05158 -0.04044 D9 2.70142 0.00047 0.00000 0.05454 0.05481 2.75623 D10 -1.90729 -0.00043 0.00000 -0.03850 -0.03846 -1.94575 D11 -2.94724 -0.00006 0.00000 -0.05417 -0.05405 -3.00129 D12 0.58216 0.00005 0.00000 0.03539 0.03502 0.61718 D13 -1.02910 0.00041 0.00000 -0.03121 -0.03122 -1.06032 D14 0.02208 -0.00029 0.00000 -0.06584 -0.06563 -0.04355 D15 -2.73170 -0.00018 0.00000 0.02372 0.02344 -2.70826 D16 1.94022 0.00017 0.00000 -0.04288 -0.04280 1.89742 D17 3.03102 -0.00002 0.00000 0.03174 0.03202 3.06304 D18 -1.25944 0.00012 0.00000 0.02649 0.02681 -1.23264 D19 0.88549 0.00007 0.00000 0.03069 0.03109 0.91658 D20 -1.07927 0.00008 0.00000 0.03609 0.03607 -1.04320 D21 0.91345 0.00022 0.00000 0.03084 0.03087 0.94432 D22 3.05838 0.00018 0.00000 0.03504 0.03514 3.09353 D23 0.90058 0.00003 0.00000 0.03576 0.03532 0.93590 D24 2.89330 0.00016 0.00000 0.03051 0.03011 2.92342 D25 -1.24495 0.00012 0.00000 0.03471 0.03439 -1.21056 D26 -0.92936 0.00004 0.00000 0.03233 0.03169 -0.89766 D27 1.22377 -0.00004 0.00000 0.02151 0.02073 1.24450 D28 -3.07540 0.00011 0.00000 0.03323 0.03289 -3.04251 D29 -3.09952 -0.00012 0.00000 0.02430 0.02429 -3.07523 D30 -0.94640 -0.00019 0.00000 0.01348 0.01333 -0.93307 D31 1.03762 -0.00005 0.00000 0.02520 0.02549 1.06310 D32 1.20015 -0.00003 0.00000 0.02769 0.02825 1.22840 D33 -2.92991 -0.00011 0.00000 0.01686 0.01729 -2.91262 D34 -0.94589 0.00004 0.00000 0.02859 0.02944 -0.91645 D35 0.02377 0.00005 0.00000 -0.03313 -0.03307 -0.00930 D36 -1.79948 0.00020 0.00000 0.03080 0.03121 -1.76826 D37 1.82225 -0.00016 0.00000 -0.08179 -0.08212 1.74013 D38 -1.75025 -0.00002 0.00000 -0.06871 -0.06838 -1.81863 D39 2.70969 0.00013 0.00000 -0.00478 -0.00410 2.70560 D40 0.04823 -0.00023 0.00000 -0.11737 -0.11743 -0.06919 D41 1.79676 0.00006 0.00000 0.01671 0.01639 1.81314 D42 -0.02648 0.00022 0.00000 0.08064 0.08067 0.05418 D43 -2.68794 -0.00014 0.00000 -0.03195 -0.03267 -2.72061 Item Value Threshold Converged? Maximum Force 0.004669 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.118856 0.001800 NO RMS Displacement 0.036562 0.001200 NO Predicted change in Energy=-3.178909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073335 0.996838 -0.261694 2 6 0 -1.374032 -0.380956 -0.287521 3 1 0 -1.535974 1.639968 -1.010990 4 1 0 -2.064557 -0.747081 -1.045964 5 6 0 -0.651279 -1.276610 0.481892 6 1 0 -0.797313 -2.343874 0.362750 7 1 0 -0.280176 -1.005193 1.467166 8 6 0 -0.070402 1.483762 0.542099 9 1 0 0.305518 2.489145 0.429055 10 1 0 0.170638 1.032958 1.496729 11 6 0 1.233760 -1.024539 -0.265695 12 1 0 1.635866 -1.702676 0.479977 13 1 0 0.958218 -1.509609 -1.196886 14 6 0 1.585496 0.310051 -0.255728 15 1 0 1.545619 0.904676 -1.156851 16 1 0 2.211081 0.722241 0.521704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410462 0.000000 3 H 1.090457 2.152619 0.000000 4 H 2.153801 1.089087 2.445124 0.000000 5 C 2.428913 1.384400 3.393790 2.147580 0.000000 6 H 3.409762 2.146743 4.278292 2.477929 1.083777 7 H 2.761555 2.159888 3.836035 3.092970 1.087267 8 C 1.374428 2.421754 2.141117 3.387515 2.821471 9 H 2.146008 3.401742 2.487151 4.273886 3.885764 10 H 2.154257 2.751127 3.093483 3.824908 2.653214 11 C 3.067355 2.686122 3.914906 3.400691 2.043477 12 H 3.895795 3.375719 4.843224 4.115190 2.326493 13 H 3.359176 2.745941 4.021863 3.121121 2.337320 14 C 2.746105 3.039293 3.476014 3.881351 2.839848 15 H 2.769245 3.306500 3.171457 3.971646 3.502835 16 H 3.387699 3.837307 4.151120 4.785141 3.491432 6 7 8 9 10 6 H 0.000000 7 H 1.810865 0.000000 8 C 3.900175 2.663579 0.000000 9 H 4.957692 3.692034 1.079300 0.000000 10 H 3.691318 2.087622 1.082887 1.810691 0.000000 11 C 2.502168 2.301126 2.940229 3.700039 2.910267 12 H 2.518975 2.265445 3.615052 4.398156 3.265634 13 H 2.492058 2.980810 3.611426 4.365745 3.786883 14 C 3.619891 2.859889 2.180854 2.618343 2.365485 15 H 4.283876 3.723787 2.415221 2.561931 2.991406 16 H 4.298461 3.175577 2.405306 2.600328 2.282679 11 12 13 14 15 11 C 0.000000 12 H 1.085166 0.000000 13 H 1.085510 1.818887 0.000000 14 C 1.380199 2.143564 2.142526 0.000000 15 H 2.147856 3.079876 2.485038 1.080366 0.000000 16 H 2.150906 2.492556 3.082916 1.079657 1.814847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423853 0.318922 -0.287311 2 6 0 -0.996436 -1.025194 -0.279067 3 1 0 -2.136633 0.628921 -1.052125 4 1 0 -1.402848 -1.703376 -1.028072 5 6 0 0.067513 -1.423638 0.512021 6 1 0 0.475085 -2.423566 0.419279 7 1 0 0.241682 -0.982084 1.490205 8 6 0 -0.807590 1.258680 0.503970 9 1 0 -0.982282 2.314784 0.366065 10 1 0 -0.385289 1.009057 1.469368 11 6 0 1.584065 -0.280282 -0.242037 12 1 0 2.261911 -0.650901 0.520034 13 1 0 1.598675 -0.858030 -1.160909 14 6 0 1.222626 1.051551 -0.265084 15 1 0 0.902199 1.527331 -1.180590 16 1 0 1.549549 1.737622 0.501785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4257824 3.8541754 2.4565682 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1020532950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976470 0.009006 -0.000214 -0.215466 Ang= 24.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113178451793 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003290 -0.001316682 -0.002265463 2 6 -0.000725450 -0.000024228 0.000513998 3 1 -0.000040059 -0.000042078 -0.000065900 4 1 0.000065224 -0.000010955 -0.000079261 5 6 -0.001268151 0.000106690 0.000538759 6 1 0.000020333 0.000023772 -0.000027201 7 1 -0.000458437 0.000203469 0.000203528 8 6 0.004758813 -0.000779496 -0.000173473 9 1 -0.000601415 0.001098777 0.000543461 10 1 0.000498515 -0.000142362 0.000603747 11 6 0.000426069 -0.003089457 -0.000761297 12 1 0.000309893 -0.000170901 -0.000046787 13 1 0.000454081 -0.000059777 -0.000325941 14 6 -0.001835991 0.003701000 0.001403802 15 1 -0.000220700 0.000419127 -0.000588180 16 1 0.000620567 0.000083101 0.000526209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758813 RMS 0.001213657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003368595 RMS 0.000645955 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11968 0.00063 0.00720 0.00919 0.01050 Eigenvalues --- 0.01710 0.01797 0.02272 0.02898 0.02987 Eigenvalues --- 0.03118 0.03137 0.03619 0.04150 0.04188 Eigenvalues --- 0.04548 0.04775 0.05025 0.05312 0.06207 Eigenvalues --- 0.06590 0.06709 0.07944 0.10046 0.10766 Eigenvalues --- 0.10985 0.13254 0.13467 0.25746 0.25843 Eigenvalues --- 0.25900 0.26013 0.26544 0.27000 0.27130 Eigenvalues --- 0.27520 0.27901 0.28120 0.40754 0.48501 Eigenvalues --- 0.49279 0.64202 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 D39 1 -0.60603 -0.57493 0.17922 0.15608 -0.15320 R3 R5 D6 R1 D9 1 0.15182 0.14776 -0.13643 -0.13600 -0.13509 RFO step: Lambda0=2.180245129D-05 Lambda=-6.62794730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02293151 RMS(Int)= 0.00034431 Iteration 2 RMS(Cart)= 0.00025543 RMS(Int)= 0.00023946 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66539 -0.00001 0.00000 -0.00006 0.00017 2.66555 R2 2.06066 0.00004 0.00000 -0.00146 -0.00146 2.05921 R3 2.59729 0.00337 0.00000 0.01098 0.01107 2.60836 R4 2.05808 0.00002 0.00000 0.00101 0.00101 2.05908 R5 2.61614 0.00003 0.00000 -0.00823 -0.00810 2.60804 R6 2.04804 -0.00002 0.00000 -0.00333 -0.00333 2.04472 R7 2.05464 0.00008 0.00000 -0.00279 -0.00279 2.05184 R8 3.86161 0.00176 0.00000 0.13172 0.13162 3.99323 R9 2.03958 0.00076 0.00000 0.00493 0.00493 2.04451 R10 2.04636 0.00070 0.00000 0.00548 0.00548 2.05184 R11 4.12122 -0.00232 0.00000 -0.11749 -0.11754 4.00368 R12 2.05067 0.00019 0.00000 -0.00418 -0.00418 2.04649 R13 2.05132 0.00019 0.00000 -0.00374 -0.00374 2.04758 R14 2.60820 0.00319 0.00000 0.00523 0.00501 2.61321 R15 2.04160 0.00073 0.00000 0.00566 0.00566 2.04725 R16 2.04026 0.00077 0.00000 0.00591 0.00591 2.04616 A1 2.06359 -0.00002 0.00000 0.00247 0.00240 2.06599 A2 2.10871 0.00008 0.00000 -0.00208 -0.00190 2.10681 A3 2.09728 -0.00003 0.00000 -0.00066 -0.00076 2.09652 A4 2.06725 -0.00008 0.00000 -0.00137 -0.00148 2.06577 A5 2.10656 0.00004 0.00000 -0.00105 -0.00082 2.10574 A6 2.09504 0.00003 0.00000 0.00213 0.00202 2.09707 A7 2.10094 -0.00010 0.00000 0.01061 0.01035 2.11129 A8 2.11803 -0.00009 0.00000 0.00734 0.00632 2.12435 A9 1.77058 0.00005 0.00000 -0.02970 -0.02948 1.74110 A10 1.97299 0.00007 0.00000 0.00523 0.00496 1.97795 A11 1.77783 0.00002 0.00000 0.00594 0.00597 1.78380 A12 1.55667 0.00022 0.00000 -0.02714 -0.02710 1.52957 A13 2.12106 -0.00007 0.00000 -0.00875 -0.00922 2.11184 A14 2.12998 0.00003 0.00000 -0.00441 -0.00523 2.12475 A15 1.72081 -0.00003 0.00000 0.02264 0.02271 1.74352 A16 1.98514 -0.00013 0.00000 -0.00524 -0.00577 1.97937 A17 1.77068 0.00052 0.00000 0.01067 0.01066 1.78134 A18 1.50018 0.00002 0.00000 0.02282 0.02295 1.52314 A19 1.58414 0.00065 0.00000 -0.01811 -0.01784 1.56631 A20 1.59535 0.00037 0.00000 -0.01768 -0.01746 1.57790 A21 1.93021 -0.00078 0.00000 -0.01340 -0.01371 1.91649 A22 1.98698 -0.00004 0.00000 0.00622 0.00570 1.99268 A23 2.10003 -0.00011 0.00000 0.00982 0.00945 2.10947 A24 2.09783 0.00006 0.00000 0.00696 0.00649 2.10433 A25 1.90662 0.00053 0.00000 0.01113 0.01086 1.91748 A26 1.55169 -0.00012 0.00000 0.01728 0.01753 1.56922 A27 1.54185 -0.00027 0.00000 0.02053 0.02077 1.56262 A28 2.11388 -0.00019 0.00000 -0.00777 -0.00821 2.10567 A29 2.12002 0.00005 0.00000 -0.00937 -0.00973 2.11029 A30 1.99530 0.00009 0.00000 0.00038 -0.00017 1.99513 D1 -0.01242 0.00040 0.00000 0.01107 0.01111 -0.00131 D2 2.94819 0.00039 0.00000 0.00944 0.00957 2.95776 D3 -2.97780 0.00019 0.00000 0.01288 0.01286 -2.96494 D4 -0.01719 0.00017 0.00000 0.01125 0.01132 -0.00587 D5 2.92156 0.00089 0.00000 0.05176 0.05172 2.97328 D6 -0.56496 0.00029 0.00000 -0.01467 -0.01448 -0.57943 D7 1.01625 0.00030 0.00000 0.02599 0.02618 1.04243 D8 -0.04044 0.00067 0.00000 0.05330 0.05319 0.01275 D9 2.75623 0.00007 0.00000 -0.01314 -0.01301 2.74322 D10 -1.94575 0.00008 0.00000 0.02753 0.02765 -1.91810 D11 -3.00129 0.00006 0.00000 0.02502 0.02504 -2.97625 D12 0.61718 0.00034 0.00000 -0.03337 -0.03353 0.58365 D13 -1.06032 0.00007 0.00000 0.01611 0.01602 -1.04430 D14 -0.04355 0.00004 0.00000 0.02300 0.02310 -0.02044 D15 -2.70826 0.00032 0.00000 -0.03539 -0.03546 -2.74373 D16 1.89742 0.00005 0.00000 0.01408 0.01409 1.91151 D17 3.06304 0.00013 0.00000 0.01075 0.01094 3.07398 D18 -1.23264 0.00013 0.00000 0.01593 0.01609 -1.21654 D19 0.91658 0.00016 0.00000 0.01170 0.01183 0.92841 D20 -1.04320 0.00005 0.00000 0.01293 0.01297 -1.03022 D21 0.94432 0.00004 0.00000 0.01811 0.01812 0.96244 D22 3.09353 0.00007 0.00000 0.01389 0.01386 3.10739 D23 0.93590 0.00017 0.00000 0.01269 0.01246 0.94836 D24 2.92342 0.00016 0.00000 0.01787 0.01761 2.94102 D25 -1.21056 0.00019 0.00000 0.01365 0.01335 -1.19721 D26 -0.89766 0.00022 0.00000 0.00424 0.00430 -0.89337 D27 1.24450 0.00007 0.00000 0.00507 0.00504 1.24954 D28 -3.04251 0.00018 0.00000 0.00405 0.00403 -3.03848 D29 -3.07523 0.00013 0.00000 0.00219 0.00225 -3.07298 D30 -0.93307 -0.00001 0.00000 0.00302 0.00299 -0.93008 D31 1.06310 0.00009 0.00000 0.00200 0.00198 1.06508 D32 1.22840 0.00025 0.00000 0.00308 0.00326 1.23166 D33 -2.91262 0.00010 0.00000 0.00391 0.00400 -2.90862 D34 -0.91645 0.00021 0.00000 0.00289 0.00299 -0.91346 D35 -0.00930 0.00029 0.00000 -0.01121 -0.01120 -0.02051 D36 -1.76826 0.00018 0.00000 -0.03690 -0.03676 -1.80503 D37 1.74013 0.00034 0.00000 0.01794 0.01783 1.75796 D38 -1.81863 0.00006 0.00000 0.01595 0.01607 -1.80255 D39 2.70560 -0.00005 0.00000 -0.00974 -0.00948 2.69611 D40 -0.06919 0.00011 0.00000 0.04510 0.04511 -0.02408 D41 1.81314 0.00026 0.00000 -0.03937 -0.03950 1.77364 D42 0.05418 0.00014 0.00000 -0.06506 -0.06506 -0.01088 D43 -2.72061 0.00030 0.00000 -0.01022 -0.01047 -2.73108 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.074831 0.001800 NO RMS Displacement 0.022951 0.001200 NO Predicted change in Energy=-3.405493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062598 0.980852 -0.271863 2 6 0 -1.389365 -0.391290 -0.281969 3 1 0 -1.513023 1.625984 -1.025744 4 1 0 -2.080646 -0.753131 -1.042541 5 6 0 -0.690878 -1.286676 0.502325 6 1 0 -0.831026 -2.353561 0.388861 7 1 0 -0.293110 -1.006075 1.472882 8 6 0 -0.042784 1.456764 0.527310 9 1 0 0.315323 2.472812 0.427664 10 1 0 0.180379 1.013471 1.493032 11 6 0 1.252743 -1.005972 -0.277968 12 1 0 1.644407 -1.689899 0.464755 13 1 0 0.957066 -1.480616 -1.206048 14 6 0 1.580174 0.337225 -0.248145 15 1 0 1.555586 0.931843 -1.153404 16 1 0 2.216879 0.737370 0.530899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410550 0.000000 3 H 1.089686 2.153576 0.000000 4 H 2.153384 1.089619 2.445949 0.000000 5 C 2.424711 1.380115 3.390355 2.145399 0.000000 6 H 3.407124 2.147618 4.278202 2.484319 1.082017 7 H 2.753929 2.158527 3.828715 3.096227 1.085789 8 C 1.380286 2.425596 2.145277 3.391305 2.819062 9 H 2.148011 3.407730 2.484424 4.278888 3.892527 10 H 2.158914 2.754646 3.096291 3.829132 2.651653 11 C 3.050953 2.712671 3.890479 3.429283 2.113129 12 H 3.873422 3.383453 4.815188 4.126197 2.370139 13 H 3.318219 2.747052 3.973012 3.127885 2.381569 14 C 2.720122 3.057784 3.439976 3.901480 2.891010 15 H 2.763043 3.344072 3.148729 4.009191 3.565090 16 H 3.385068 3.865181 4.138230 4.813111 3.542969 6 7 8 9 10 6 H 0.000000 7 H 1.811126 0.000000 8 C 3.893466 2.649971 0.000000 9 H 4.960797 3.683114 1.081907 0.000000 10 H 3.684975 2.074406 1.085786 1.811876 0.000000 11 C 2.569582 2.335624 2.896883 3.671323 2.892154 12 H 2.563977 2.288648 3.570997 4.369898 3.241749 13 H 2.550107 2.994127 3.554214 4.325558 3.756161 14 C 3.668786 2.876731 2.118654 2.572412 2.334188 15 H 4.343775 3.751077 2.378051 2.532314 2.983534 16 H 4.343243 3.197965 2.371417 2.576496 2.269199 11 12 13 14 15 11 C 0.000000 12 H 1.082957 0.000000 13 H 1.083533 1.818741 0.000000 14 C 1.382851 2.149787 2.147181 0.000000 15 H 2.147843 3.082184 2.486153 1.083360 0.000000 16 H 2.150132 2.494742 3.086030 1.082784 1.819892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262127 0.698934 -0.289795 2 6 0 -1.256852 -0.711592 -0.283542 3 1 0 -1.846431 1.211191 -1.053731 4 1 0 -1.838313 -1.234718 -1.042168 5 6 0 -0.372795 -1.408333 0.515025 6 1 0 -0.257237 -2.479478 0.414750 7 1 0 -0.058950 -1.030799 1.483482 8 6 0 -0.388465 1.410675 0.507280 9 1 0 -0.278747 2.481237 0.395999 10 1 0 -0.073993 1.043549 1.479523 11 6 0 1.455615 -0.687197 -0.260986 12 1 0 1.992012 -1.251113 0.492056 13 1 0 1.286347 -1.228797 -1.184058 14 6 0 1.457659 0.695583 -0.247149 15 1 0 1.300165 1.257202 -1.160083 16 1 0 1.976937 1.243306 0.529234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977304 3.8644212 2.4567325 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0368663965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989892 -0.005526 -0.000135 0.141718 Ang= -16.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112875340453 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564912 0.000833802 0.000456925 2 6 0.000226534 -0.000531450 -0.000092627 3 1 -0.000034493 0.000009053 0.000048336 4 1 -0.000103670 -0.000024484 0.000083650 5 6 -0.000085441 0.000011883 -0.000028148 6 1 0.000134598 0.000064273 -0.000118243 7 1 0.000056907 -0.000065519 -0.000091526 8 6 -0.000335822 -0.000312771 -0.000407745 9 1 -0.000025506 -0.000103906 -0.000017513 10 1 -0.000043053 0.000112992 -0.000124572 11 6 0.000540839 0.000971294 0.000053406 12 1 -0.000394725 0.000101368 0.000119705 13 1 0.000060538 0.000010948 0.000101333 14 6 -0.000598614 -0.000956109 0.000061904 15 1 -0.000136534 0.000003989 0.000197637 16 1 0.000173530 -0.000125362 -0.000242521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971294 RMS 0.000320756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100254 RMS 0.000172464 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12000 0.00151 0.00712 0.00972 0.01053 Eigenvalues --- 0.01714 0.01831 0.02264 0.02906 0.02988 Eigenvalues --- 0.03121 0.03152 0.03625 0.04151 0.04196 Eigenvalues --- 0.04544 0.04773 0.05040 0.05327 0.06212 Eigenvalues --- 0.06617 0.06719 0.07968 0.10079 0.10764 Eigenvalues --- 0.10985 0.13273 0.13493 0.25746 0.25844 Eigenvalues --- 0.25900 0.26013 0.26546 0.27001 0.27131 Eigenvalues --- 0.27521 0.27901 0.28121 0.40936 0.48506 Eigenvalues --- 0.49353 0.64248 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 D39 1 -0.60729 -0.57223 0.17999 0.15712 -0.15282 R3 R5 R1 D6 D12 1 0.15246 0.14783 -0.13652 -0.13578 0.13524 RFO step: Lambda0=3.581492304D-07 Lambda=-3.07950558D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00994071 RMS(Int)= 0.00005760 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66555 0.00047 0.00000 0.00058 0.00059 2.66614 R2 2.05921 -0.00001 0.00000 -0.00001 -0.00001 2.05920 R3 2.60836 -0.00074 0.00000 -0.00092 -0.00091 2.60745 R4 2.05908 0.00002 0.00000 0.00012 0.00012 2.05920 R5 2.60804 -0.00017 0.00000 -0.00069 -0.00068 2.60736 R6 2.04472 -0.00007 0.00000 -0.00023 -0.00023 2.04448 R7 2.05184 -0.00008 0.00000 -0.00036 -0.00036 2.05149 R8 3.99323 -0.00030 0.00000 0.00455 0.00455 3.99778 R9 2.04451 -0.00010 0.00000 0.00000 0.00000 2.04451 R10 2.05184 -0.00017 0.00000 -0.00030 -0.00030 2.05154 R11 4.00368 -0.00008 0.00000 -0.00867 -0.00867 3.99500 R12 2.04649 -0.00012 0.00000 -0.00034 -0.00034 2.04615 R13 2.04758 -0.00011 0.00000 -0.00040 -0.00040 2.04718 R14 2.61321 -0.00110 0.00000 -0.00201 -0.00202 2.61119 R15 2.04725 -0.00016 0.00000 0.00002 0.00002 2.04728 R16 2.04616 -0.00012 0.00000 0.00004 0.00004 2.04620 A1 2.06599 0.00002 0.00000 -0.00048 -0.00048 2.06551 A2 2.10681 -0.00008 0.00000 -0.00009 -0.00010 2.10670 A3 2.09652 0.00004 0.00000 0.00025 0.00025 2.09677 A4 2.06577 0.00005 0.00000 -0.00018 -0.00018 2.06560 A5 2.10574 -0.00005 0.00000 0.00092 0.00091 2.10666 A6 2.09707 0.00000 0.00000 -0.00022 -0.00022 2.09685 A7 2.11129 0.00003 0.00000 0.00031 0.00032 2.11161 A8 2.12435 0.00003 0.00000 0.00074 0.00074 2.12510 A9 1.74110 -0.00003 0.00000 0.00225 0.00221 1.74331 A10 1.97795 0.00000 0.00000 0.00058 0.00057 1.97852 A11 1.78380 -0.00003 0.00000 -0.00178 -0.00176 1.78204 A12 1.52957 -0.00009 0.00000 -0.00494 -0.00494 1.52464 A13 2.11184 -0.00005 0.00000 -0.00054 -0.00053 2.11131 A14 2.12475 0.00005 0.00000 0.00007 0.00007 2.12482 A15 1.74352 0.00003 0.00000 0.00034 0.00031 1.74383 A16 1.97937 0.00000 0.00000 -0.00072 -0.00072 1.97865 A17 1.78134 0.00007 0.00000 -0.00062 -0.00059 1.78074 A18 1.52314 -0.00008 0.00000 0.00348 0.00347 1.52661 A19 1.56631 -0.00021 0.00000 -0.00382 -0.00378 1.56253 A20 1.57790 -0.00006 0.00000 -0.00554 -0.00551 1.57239 A21 1.91649 0.00012 0.00000 0.00156 0.00148 1.91797 A22 1.99268 -0.00001 0.00000 0.00081 0.00078 1.99346 A23 2.10947 0.00008 0.00000 0.00107 0.00107 2.11054 A24 2.10433 -0.00002 0.00000 0.00123 0.00123 2.10556 A25 1.91748 0.00014 0.00000 0.00008 0.00000 1.91748 A26 1.56922 -0.00014 0.00000 0.00333 0.00336 1.57258 A27 1.56262 0.00006 0.00000 0.00210 0.00213 1.56476 A28 2.10567 0.00007 0.00000 -0.00012 -0.00012 2.10555 A29 2.11029 -0.00008 0.00000 -0.00020 -0.00019 2.11010 A30 1.99513 -0.00001 0.00000 -0.00197 -0.00198 1.99315 D1 -0.00131 -0.00004 0.00000 0.00021 0.00021 -0.00110 D2 2.95776 -0.00003 0.00000 0.00346 0.00344 2.96121 D3 -2.96494 0.00002 0.00000 0.00230 0.00231 -2.96263 D4 -0.00587 0.00003 0.00000 0.00555 0.00555 -0.00032 D5 2.97328 -0.00009 0.00000 -0.00108 -0.00110 2.97218 D6 -0.57943 -0.00010 0.00000 -0.00472 -0.00473 -0.58416 D7 1.04243 -0.00017 0.00000 -0.00034 -0.00037 1.04207 D8 0.01275 -0.00002 0.00000 0.00112 0.00112 0.01386 D9 2.74322 -0.00004 0.00000 -0.00252 -0.00251 2.74071 D10 -1.91810 -0.00011 0.00000 0.00186 0.00185 -1.91625 D11 -2.97625 0.00013 0.00000 0.00413 0.00415 -2.97210 D12 0.58365 -0.00003 0.00000 -0.00069 -0.00068 0.58297 D13 -1.04430 0.00009 0.00000 0.00364 0.00367 -1.04063 D14 -0.02044 0.00014 0.00000 0.00745 0.00745 -0.01299 D15 -2.74373 -0.00003 0.00000 0.00263 0.00262 -2.74111 D16 1.91151 0.00010 0.00000 0.00696 0.00697 1.91848 D17 3.07398 -0.00001 0.00000 -0.01944 -0.01944 3.05454 D18 -1.21654 -0.00002 0.00000 -0.01865 -0.01864 -1.23518 D19 0.92841 -0.00004 0.00000 -0.01933 -0.01933 0.90908 D20 -1.03022 0.00000 0.00000 -0.01888 -0.01889 -1.04911 D21 0.96244 -0.00001 0.00000 -0.01809 -0.01809 0.94435 D22 3.10739 -0.00003 0.00000 -0.01877 -0.01877 3.08862 D23 0.94836 -0.00002 0.00000 -0.01945 -0.01945 0.92891 D24 2.94102 -0.00003 0.00000 -0.01866 -0.01865 2.92237 D25 -1.19721 -0.00005 0.00000 -0.01934 -0.01934 -1.21654 D26 -0.89337 -0.00006 0.00000 -0.01627 -0.01627 -0.90964 D27 1.24954 -0.00002 0.00000 -0.01496 -0.01495 1.23459 D28 -3.03848 -0.00003 0.00000 -0.01697 -0.01697 -3.05545 D29 -3.07298 -0.00004 0.00000 -0.01560 -0.01560 -3.08858 D30 -0.93008 0.00000 0.00000 -0.01428 -0.01428 -0.94436 D31 1.06508 -0.00001 0.00000 -0.01630 -0.01630 1.04878 D32 1.23166 -0.00003 0.00000 -0.01557 -0.01557 1.21608 D33 -2.90862 0.00002 0.00000 -0.01426 -0.01425 -2.92288 D34 -0.91346 0.00000 0.00000 -0.01627 -0.01627 -0.92973 D35 -0.02051 -0.00003 0.00000 0.02071 0.02072 0.00021 D36 -1.80503 0.00002 0.00000 0.01651 0.01652 -1.78850 D37 1.75796 0.00011 0.00000 0.02333 0.02333 1.78129 D38 -1.80255 0.00011 0.00000 0.02394 0.02396 -1.77860 D39 2.69611 0.00016 0.00000 0.01974 0.01976 2.71587 D40 -0.02408 0.00025 0.00000 0.02656 0.02657 0.00248 D41 1.77364 -0.00003 0.00000 0.01539 0.01538 1.78902 D42 -0.01088 0.00001 0.00000 0.01119 0.01119 0.00031 D43 -2.73108 0.00010 0.00000 0.01801 0.01799 -2.71308 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.038955 0.001800 NO RMS Displacement 0.009941 0.001200 NO Predicted change in Energy=-1.536630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061950 0.982750 -0.268200 2 6 0 -1.389588 -0.389445 -0.284547 3 1 0 -1.513132 1.631352 -1.018636 4 1 0 -2.081860 -0.747100 -1.046288 5 6 0 -0.694257 -1.289105 0.497020 6 1 0 -0.832430 -2.355287 0.375960 7 1 0 -0.297623 -1.014111 1.469434 8 6 0 -0.039649 1.453560 0.529982 9 1 0 0.319085 2.469698 0.433548 10 1 0 0.183552 1.007813 1.494387 11 6 0 1.256647 -1.004710 -0.270171 12 1 0 1.642164 -1.677720 0.485369 13 1 0 0.966605 -1.492103 -1.193161 14 6 0 1.576881 0.339358 -0.254011 15 1 0 1.542463 0.926112 -1.164082 16 1 0 2.222219 0.748039 0.513440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410863 0.000000 3 H 1.089681 2.153548 0.000000 4 H 2.153606 1.089683 2.445659 0.000000 5 C 2.425301 1.379754 3.390699 2.144997 0.000000 6 H 3.407362 2.147378 4.278031 2.483976 1.081893 7 H 2.755181 2.158481 3.829677 3.095747 1.085600 8 C 1.379803 2.425378 2.144990 3.390893 2.819895 9 H 2.147259 3.407333 2.483683 4.278111 3.893518 10 H 2.158383 2.755304 3.095614 3.829731 2.653511 11 C 3.053833 2.716858 3.896241 3.437201 2.115535 12 H 3.867583 3.382889 4.813302 4.132842 2.368548 13 H 3.330989 2.755554 3.991932 3.141615 2.378314 14 C 2.716170 3.054835 3.435415 3.898009 2.893787 15 H 2.754773 3.331845 3.139295 3.993648 3.559404 16 H 3.384053 3.869858 4.132837 4.815941 3.557535 6 7 8 9 10 6 H 0.000000 7 H 1.811203 0.000000 8 C 3.893526 2.653021 0.000000 9 H 4.960825 3.686504 1.081908 0.000000 10 H 3.686942 2.078540 1.085627 1.811313 0.000000 11 C 2.570173 2.332824 2.892010 3.666845 2.883651 12 H 2.568011 2.274101 3.554631 4.353653 3.218346 13 H 2.538455 2.985994 3.557907 4.331435 3.753087 14 C 3.669162 2.883731 2.114063 2.567710 2.333473 15 H 4.333523 3.753103 2.377212 2.536086 2.986766 16 H 4.356652 3.220047 2.369405 2.567569 2.277258 11 12 13 14 15 11 C 0.000000 12 H 1.082777 0.000000 13 H 1.083322 1.818872 0.000000 14 C 1.381784 2.149313 2.146785 0.000000 15 H 2.146821 3.083921 2.486005 1.083372 0.000000 16 H 2.149070 2.494305 3.083389 1.082803 1.818752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255280 0.713118 -0.285365 2 6 0 -1.264578 -0.697714 -0.285494 3 1 0 -1.836554 1.234385 -1.045499 4 1 0 -1.853481 -1.211216 -1.045045 5 6 0 -0.388980 -1.408048 0.509788 6 1 0 -0.282138 -2.479216 0.401741 7 1 0 -0.070730 -1.039394 1.480014 8 6 0 -0.370647 1.411788 0.510336 9 1 0 -0.249974 2.481504 0.402305 10 1 0 -0.058591 1.039110 1.481067 11 6 0 1.452099 -0.699334 -0.254178 12 1 0 1.974883 -1.259146 0.511141 13 1 0 1.285327 -1.250247 -1.171930 14 6 0 1.460534 0.682424 -0.253905 15 1 0 1.300214 1.235713 -1.171436 16 1 0 1.992161 1.235099 0.510547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994919 3.8665759 2.4564511 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0526907980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000421 -0.000248 0.004931 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860648108 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069961 0.000233538 -0.000063906 2 6 -0.000035768 -0.000263239 -0.000008317 3 1 -0.000039127 0.000018240 0.000032668 4 1 -0.000017244 -0.000002660 0.000012620 5 6 -0.000008825 0.000021522 0.000012132 6 1 0.000007323 0.000015870 -0.000033220 7 1 -0.000028929 -0.000019904 0.000003847 8 6 0.000024957 0.000022981 0.000020790 9 1 -0.000009019 0.000009342 -0.000003413 10 1 0.000022059 0.000016736 -0.000015714 11 6 -0.000001449 0.000003504 0.000015266 12 1 0.000065012 0.000011380 -0.000031796 13 1 -0.000026944 -0.000012882 0.000024313 14 6 -0.000002836 -0.000059980 0.000008102 15 1 0.000016224 -0.000006733 0.000006207 16 1 -0.000035394 0.000012284 0.000020420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263239 RMS 0.000057121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255157 RMS 0.000032097 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12023 0.00159 0.00720 0.01001 0.01053 Eigenvalues --- 0.01750 0.01845 0.02264 0.02897 0.02986 Eigenvalues --- 0.03120 0.03165 0.03628 0.04149 0.04200 Eigenvalues --- 0.04535 0.04772 0.05040 0.05326 0.06212 Eigenvalues --- 0.06580 0.06716 0.08004 0.10083 0.10761 Eigenvalues --- 0.10986 0.13278 0.13501 0.25747 0.25844 Eigenvalues --- 0.25900 0.26013 0.26547 0.27001 0.27131 Eigenvalues --- 0.27522 0.27901 0.28120 0.40870 0.48514 Eigenvalues --- 0.49329 0.64275 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 R3 1 -0.60529 -0.57294 0.18291 0.15690 0.15446 D39 R5 R1 D12 D6 1 -0.15251 0.14868 -0.13850 0.13578 -0.13353 RFO step: Lambda0=1.251060390D-08 Lambda=-8.28180006D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074032 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 0.00026 0.00000 0.00036 0.00036 2.66650 R2 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R3 2.60745 0.00004 0.00000 -0.00002 -0.00002 2.60743 R4 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05919 R5 2.60736 -0.00001 0.00000 0.00001 0.00001 2.60736 R6 2.04448 -0.00001 0.00000 0.00005 0.00005 2.04453 R7 2.05149 -0.00001 0.00000 -0.00008 -0.00008 2.05140 R8 3.99778 0.00002 0.00000 -0.00088 -0.00088 3.99690 R9 2.04451 0.00001 0.00000 0.00002 0.00002 2.04453 R10 2.05154 -0.00002 0.00000 -0.00009 -0.00009 2.05145 R11 3.99500 0.00001 0.00000 0.00090 0.00090 3.99590 R12 2.04615 -0.00001 0.00000 0.00002 0.00002 2.04617 R13 2.04718 -0.00001 0.00000 0.00001 0.00001 2.04719 R14 2.61119 0.00000 0.00000 -0.00005 -0.00005 2.61114 R15 2.04728 -0.00001 0.00000 -0.00007 -0.00007 2.04721 R16 2.04620 0.00000 0.00000 0.00000 0.00000 2.04621 A1 2.06551 0.00001 0.00000 -0.00004 -0.00004 2.06547 A2 2.10670 -0.00002 0.00000 0.00011 0.00011 2.10682 A3 2.09677 0.00001 0.00000 0.00007 0.00007 2.09684 A4 2.06560 0.00000 0.00000 -0.00016 -0.00016 2.06544 A5 2.10666 -0.00001 0.00000 0.00022 0.00022 2.10687 A6 2.09685 0.00000 0.00000 -0.00002 -0.00002 2.09683 A7 2.11161 -0.00001 0.00000 -0.00046 -0.00046 2.11114 A8 2.12510 0.00000 0.00000 0.00019 0.00019 2.12529 A9 1.74331 0.00001 0.00000 0.00056 0.00056 1.74387 A10 1.97852 0.00000 0.00000 0.00008 0.00008 1.97860 A11 1.78204 -0.00001 0.00000 -0.00057 -0.00057 1.78147 A12 1.52464 0.00000 0.00000 0.00055 0.00055 1.52519 A13 2.11131 -0.00001 0.00000 -0.00009 -0.00009 2.11122 A14 2.12482 0.00002 0.00000 0.00025 0.00025 2.12506 A15 1.74383 -0.00001 0.00000 0.00016 0.00016 1.74399 A16 1.97865 0.00000 0.00000 -0.00001 -0.00001 1.97864 A17 1.78074 0.00004 0.00000 0.00031 0.00031 1.78105 A18 1.52661 -0.00004 0.00000 -0.00085 -0.00085 1.52576 A19 1.56253 0.00004 0.00000 0.00132 0.00132 1.56385 A20 1.57239 -0.00002 0.00000 -0.00054 -0.00054 1.57185 A21 1.91797 0.00000 0.00000 0.00000 0.00000 1.91796 A22 1.99346 0.00000 0.00000 -0.00016 -0.00016 1.99329 A23 2.11054 -0.00002 0.00000 -0.00036 -0.00036 2.11018 A24 2.10556 0.00001 0.00000 0.00021 0.00021 2.10577 A25 1.91748 0.00006 0.00000 0.00030 0.00030 1.91779 A26 1.57258 -0.00002 0.00000 -0.00022 -0.00022 1.57236 A27 1.56476 -0.00004 0.00000 -0.00082 -0.00082 1.56394 A28 2.10555 0.00000 0.00000 0.00015 0.00015 2.10570 A29 2.11010 0.00000 0.00000 0.00006 0.00006 2.11016 A30 1.99315 0.00000 0.00000 0.00007 0.00007 1.99322 D1 -0.00110 0.00001 0.00000 0.00089 0.00089 -0.00021 D2 2.96121 0.00001 0.00000 0.00111 0.00111 2.96232 D3 -2.96263 0.00001 0.00000 -0.00004 -0.00004 -2.96267 D4 -0.00032 0.00001 0.00000 0.00018 0.00018 -0.00014 D5 2.97218 -0.00001 0.00000 -0.00053 -0.00053 2.97166 D6 -0.58416 0.00000 0.00000 -0.00012 -0.00012 -0.58428 D7 1.04207 -0.00004 0.00000 -0.00098 -0.00098 1.04108 D8 0.01386 -0.00001 0.00000 -0.00146 -0.00146 0.01241 D9 2.74071 -0.00001 0.00000 -0.00105 -0.00105 2.73966 D10 -1.91625 -0.00005 0.00000 -0.00192 -0.00192 -1.91817 D11 -2.97210 0.00002 0.00000 0.00066 0.00066 -2.97144 D12 0.58297 0.00003 0.00000 0.00120 0.00120 0.58417 D13 -1.04063 0.00001 0.00000 0.00015 0.00015 -1.04047 D14 -0.01299 0.00002 0.00000 0.00087 0.00087 -0.01212 D15 -2.74111 0.00003 0.00000 0.00141 0.00141 -2.73969 D16 1.91848 0.00001 0.00000 0.00036 0.00036 1.91884 D17 3.05454 0.00000 0.00000 -0.00032 -0.00032 3.05422 D18 -1.23518 -0.00001 0.00000 -0.00048 -0.00048 -1.23566 D19 0.90908 0.00000 0.00000 -0.00049 -0.00049 0.90860 D20 -1.04911 -0.00001 0.00000 -0.00081 -0.00081 -1.04992 D21 0.94435 -0.00001 0.00000 -0.00097 -0.00097 0.94338 D22 3.08862 -0.00001 0.00000 -0.00098 -0.00098 3.08764 D23 0.92891 -0.00001 0.00000 -0.00064 -0.00064 0.92827 D24 2.92237 -0.00001 0.00000 -0.00080 -0.00080 2.92157 D25 -1.21654 0.00000 0.00000 -0.00081 -0.00081 -1.21736 D26 -0.90964 0.00000 0.00000 0.00048 0.00048 -0.90916 D27 1.23459 -0.00001 0.00000 0.00062 0.00062 1.23521 D28 -3.05545 0.00000 0.00000 0.00070 0.00070 -3.05476 D29 -3.08858 0.00000 0.00000 0.00041 0.00041 -3.08818 D30 -0.94436 0.00000 0.00000 0.00055 0.00055 -0.94381 D31 1.04878 0.00000 0.00000 0.00063 0.00063 1.04941 D32 1.21608 0.00001 0.00000 0.00059 0.00059 1.21667 D33 -2.92288 0.00001 0.00000 0.00073 0.00073 -2.92215 D34 -0.92973 0.00001 0.00000 0.00081 0.00081 -0.92893 D35 0.00021 0.00001 0.00000 0.00006 0.00006 0.00027 D36 -1.78850 0.00000 0.00000 0.00005 0.00005 -1.78845 D37 1.78129 0.00001 0.00000 -0.00074 -0.00074 1.78055 D38 -1.77860 -0.00003 0.00000 -0.00143 -0.00143 -1.78003 D39 2.71587 -0.00003 0.00000 -0.00144 -0.00144 2.71443 D40 0.00248 -0.00003 0.00000 -0.00224 -0.00224 0.00024 D41 1.78902 -0.00001 0.00000 -0.00052 -0.00052 1.78850 D42 0.00031 -0.00002 0.00000 -0.00053 -0.00053 -0.00022 D43 -2.71308 -0.00002 0.00000 -0.00132 -0.00132 -2.71441 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-4.078386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062182 0.983101 -0.268119 2 6 0 -1.389569 -0.389346 -0.284521 3 1 0 -1.514544 1.631832 -1.017720 4 1 0 -2.082142 -0.746873 -1.046043 5 6 0 -0.693998 -1.289160 0.496660 6 1 0 -0.832027 -2.355272 0.374594 7 1 0 -0.298036 -1.014907 1.469507 8 6 0 -0.039661 1.454162 0.529615 9 1 0 0.318982 2.470294 0.432683 10 1 0 0.184246 1.008677 1.493927 11 6 0 1.256744 -1.005114 -0.269789 12 1 0 1.643279 -1.677946 0.485407 13 1 0 0.966433 -1.492765 -1.192564 14 6 0 1.577044 0.338913 -0.253816 15 1 0 1.542959 0.925597 -1.163904 16 1 0 2.221599 0.747909 0.514128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411050 0.000000 3 H 1.089672 2.153685 0.000000 4 H 2.153671 1.089678 2.445651 0.000000 5 C 2.425617 1.379757 3.390994 2.144983 0.000000 6 H 3.407461 2.147126 4.278010 2.483534 1.081918 7 H 2.755957 2.158561 3.830329 3.095621 1.085556 8 C 1.379792 2.425611 2.145016 3.391015 2.820472 9 H 2.147202 3.407501 2.483647 4.278106 3.894061 10 H 2.158481 2.755764 3.095574 3.830132 2.654413 11 C 3.054573 2.717049 3.897810 3.437648 2.115070 12 H 3.868913 3.383998 4.815170 4.134126 2.369418 13 H 3.331635 2.755507 3.993610 3.141915 2.377386 14 C 2.716743 3.054848 3.437020 3.898230 2.893349 15 H 2.755448 3.331982 3.141410 3.994046 3.559016 16 H 3.383850 3.869331 4.133599 4.815672 3.556777 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894055 2.654516 0.000000 9 H 4.961278 3.688135 1.081917 0.000000 10 H 3.688071 2.080405 1.085582 1.811274 0.000000 11 C 2.569264 2.332935 2.892706 3.667604 2.883799 12 H 2.568693 2.275253 3.555888 4.354818 3.219291 13 H 2.536604 2.985608 3.558441 4.332027 3.753167 14 C 3.668399 2.884197 2.114540 2.568421 2.333040 15 H 4.332624 3.753620 2.377408 2.536394 2.986145 16 H 4.355896 3.220067 2.369036 2.567722 2.275701 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083328 1.818791 0.000000 14 C 1.381758 2.149083 2.146890 0.000000 15 H 2.146859 3.083622 2.486298 1.083337 0.000000 16 H 2.149083 2.494003 3.083644 1.082806 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258622 0.708130 -0.285122 2 6 0 -1.261752 -0.702917 -0.285158 3 1 0 -1.843383 1.226762 -1.044371 4 1 0 -1.848980 -1.218883 -1.044329 5 6 0 -0.382788 -1.409621 0.509651 6 1 0 -0.271385 -2.480258 0.400686 7 1 0 -0.066379 -1.040418 1.480221 8 6 0 -0.376593 1.410843 0.509891 9 1 0 -0.260473 2.481008 0.401230 10 1 0 -0.062182 1.039982 1.480507 11 6 0 1.455103 -0.693707 -0.253986 12 1 0 1.981304 -1.250859 0.510950 13 1 0 1.290248 -1.245713 -1.171434 14 6 0 1.457870 0.688048 -0.254042 15 1 0 1.295419 1.240579 -1.171613 16 1 0 1.986499 1.243139 0.510741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991216 3.8661447 2.4557111 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470440976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000068 -0.000063 -0.002057 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860199098 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031482 0.000071058 0.000008786 2 6 -0.000003141 -0.000065659 -0.000001226 3 1 -0.000004809 0.000002753 0.000005235 4 1 -0.000001223 -0.000002013 0.000001077 5 6 -0.000013883 0.000004891 0.000001995 6 1 0.000002810 0.000001519 -0.000001533 7 1 -0.000000523 0.000002329 -0.000005423 8 6 -0.000018122 -0.000004327 -0.000006289 9 1 -0.000009385 0.000003881 -0.000000288 10 1 0.000008181 0.000004280 -0.000008951 11 6 0.000010167 0.000009979 -0.000002840 12 1 0.000000527 0.000001352 -0.000001960 13 1 0.000003479 0.000000484 0.000002433 14 6 -0.000003861 -0.000026560 0.000008280 15 1 -0.000003844 0.000001414 0.000002799 16 1 0.000002145 -0.000005379 -0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071058 RMS 0.000016147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061343 RMS 0.000008147 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12027 0.00153 0.00720 0.00977 0.01072 Eigenvalues --- 0.01749 0.01934 0.02269 0.02889 0.02983 Eigenvalues --- 0.03119 0.03166 0.03581 0.04148 0.04202 Eigenvalues --- 0.04487 0.04771 0.05040 0.05326 0.06209 Eigenvalues --- 0.06578 0.06698 0.08018 0.10048 0.10747 Eigenvalues --- 0.10985 0.13278 0.13493 0.25746 0.25844 Eigenvalues --- 0.25900 0.26013 0.26545 0.27002 0.27131 Eigenvalues --- 0.27521 0.27902 0.28120 0.40868 0.48523 Eigenvalues --- 0.49336 0.64246 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 R3 1 -0.60167 -0.57721 0.18373 0.16292 0.15532 R5 D39 R1 D6 D12 1 0.14862 -0.14692 -0.13954 -0.13282 0.13134 RFO step: Lambda0=4.736470431D-09 Lambda=-4.14242901D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023098 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66650 0.00006 0.00000 0.00010 0.00010 2.66660 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60743 -0.00002 0.00000 -0.00006 -0.00006 2.60737 R4 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R5 2.60736 -0.00001 0.00000 0.00001 0.00001 2.60737 R6 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99690 0.00000 0.00000 -0.00062 -0.00062 3.99628 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R11 3.99590 0.00001 0.00000 0.00040 0.00040 3.99630 R12 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R13 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R14 2.61114 -0.00002 0.00000 -0.00001 -0.00001 2.61113 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A2 2.10682 0.00000 0.00000 0.00003 0.00003 2.10685 A3 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A4 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A5 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10685 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09685 A7 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A8 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A9 1.74387 0.00000 0.00000 0.00013 0.00013 1.74400 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 1.78147 0.00000 0.00000 -0.00009 -0.00009 1.78137 A12 1.52519 0.00000 0.00000 0.00014 0.00014 1.52533 A13 2.11122 -0.00001 0.00000 -0.00008 -0.00008 2.11114 A14 2.12506 0.00001 0.00000 0.00014 0.00014 2.12520 A15 1.74399 0.00000 0.00000 0.00001 0.00001 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.78105 0.00001 0.00000 0.00023 0.00023 1.78128 A18 1.52576 -0.00001 0.00000 -0.00035 -0.00035 1.52541 A19 1.56385 0.00000 0.00000 0.00014 0.00014 1.56399 A20 1.57185 0.00000 0.00000 0.00024 0.00024 1.57210 A21 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91791 A22 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A23 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A24 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A25 1.91779 0.00001 0.00000 0.00011 0.00011 1.91789 A26 1.57236 -0.00001 0.00000 -0.00027 -0.00027 1.57209 A27 1.56394 0.00000 0.00000 0.00002 0.00002 1.56395 A28 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A29 2.11016 0.00000 0.00000 -0.00002 -0.00002 2.11014 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 -0.00021 0.00000 0.00000 0.00018 0.00018 -0.00003 D2 2.96232 0.00000 0.00000 0.00027 0.00027 2.96258 D3 -2.96267 0.00000 0.00000 0.00002 0.00002 -2.96265 D4 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D5 2.97166 0.00000 0.00000 -0.00012 -0.00012 2.97154 D6 -0.58428 0.00000 0.00000 0.00000 0.00000 -0.58428 D7 1.04108 -0.00001 0.00000 -0.00038 -0.00038 1.04071 D8 0.01241 0.00000 0.00000 -0.00029 -0.00029 0.01212 D9 2.73966 0.00000 0.00000 -0.00017 -0.00017 2.73949 D10 -1.91817 -0.00001 0.00000 -0.00055 -0.00055 -1.91871 D11 -2.97144 0.00000 0.00000 -0.00017 -0.00017 -2.97161 D12 0.58417 0.00000 0.00000 0.00004 0.00004 0.58422 D13 -1.04047 0.00000 0.00000 -0.00019 -0.00019 -1.04067 D14 -0.01212 0.00000 0.00000 -0.00009 -0.00009 -0.01221 D15 -2.73969 0.00000 0.00000 0.00013 0.00013 -2.73957 D16 1.91884 0.00000 0.00000 -0.00011 -0.00011 1.91873 D17 3.05422 0.00000 0.00000 0.00025 0.00025 3.05447 D18 -1.23566 0.00000 0.00000 0.00020 0.00020 -1.23546 D19 0.90860 0.00000 0.00000 0.00026 0.00026 0.90886 D20 -1.04992 0.00000 0.00000 0.00026 0.00026 -1.04967 D21 0.94338 0.00000 0.00000 0.00021 0.00021 0.94358 D22 3.08764 0.00000 0.00000 0.00027 0.00027 3.08790 D23 0.92827 0.00000 0.00000 0.00030 0.00030 0.92857 D24 2.92157 0.00000 0.00000 0.00025 0.00025 2.92182 D25 -1.21736 0.00000 0.00000 0.00031 0.00031 -1.21704 D26 -0.90916 0.00000 0.00000 0.00038 0.00038 -0.90877 D27 1.23521 0.00000 0.00000 0.00034 0.00034 1.23555 D28 -3.05476 0.00000 0.00000 0.00037 0.00037 -3.05439 D29 -3.08818 0.00000 0.00000 0.00038 0.00038 -3.08779 D30 -0.94381 0.00000 0.00000 0.00034 0.00034 -0.94347 D31 1.04941 0.00000 0.00000 0.00037 0.00037 1.04978 D32 1.21667 0.00000 0.00000 0.00047 0.00047 1.21714 D33 -2.92215 0.00000 0.00000 0.00042 0.00042 -2.92173 D34 -0.92893 0.00000 0.00000 0.00045 0.00045 -0.92847 D35 0.00027 0.00000 0.00000 -0.00033 -0.00033 -0.00006 D36 -1.78845 0.00000 0.00000 -0.00008 -0.00008 -1.78853 D37 1.78055 0.00000 0.00000 -0.00024 -0.00024 1.78031 D38 -1.78003 0.00000 0.00000 -0.00043 -0.00043 -1.78046 D39 2.71443 0.00000 0.00000 -0.00019 -0.00019 2.71424 D40 0.00024 0.00000 0.00000 -0.00034 -0.00034 -0.00010 D41 1.78850 0.00000 0.00000 -0.00007 -0.00007 1.78843 D42 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D43 -2.71441 0.00000 0.00000 0.00002 0.00002 -2.71439 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.834397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1151 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3426 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7118 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.14 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7149 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.1395 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.7701 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9163 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3654 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.0705 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.3868 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9639 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7571 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9233 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3675 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0469 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.4196 -DE/DX = 0.0 ! ! A19 A(5,11,12) 89.6021 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.0606 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8913 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2074 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9044 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6516 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8811 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0897 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6069 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6479 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9032 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2031 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.012 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.7284 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.7484 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.008 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2634 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4767 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.6497 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.7108 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 156.9708 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.9028 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.2509 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.4707 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.6148 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.6945 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -156.9729 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.9416 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) 174.9942 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) -70.7983 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 52.0587 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -60.1561 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 54.0515 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 176.9085 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 53.1861 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 167.3937 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.7493 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) -52.0908 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 70.7723 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -175.0246 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -176.9394 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -54.0763 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 60.1268 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.7102 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.4266 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -53.2236 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0155 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.4707 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.0178 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.9883 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5254 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.014 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4738 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0125 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062182 0.983101 -0.268119 2 6 0 -1.389569 -0.389346 -0.284521 3 1 0 -1.514544 1.631832 -1.017720 4 1 0 -2.082142 -0.746873 -1.046043 5 6 0 -0.693998 -1.289160 0.496660 6 1 0 -0.832027 -2.355272 0.374594 7 1 0 -0.298036 -1.014907 1.469507 8 6 0 -0.039661 1.454162 0.529615 9 1 0 0.318982 2.470294 0.432683 10 1 0 0.184246 1.008677 1.493927 11 6 0 1.256744 -1.005114 -0.269789 12 1 0 1.643279 -1.677946 0.485407 13 1 0 0.966433 -1.492765 -1.192564 14 6 0 1.577044 0.338913 -0.253816 15 1 0 1.542959 0.925597 -1.163904 16 1 0 2.221599 0.747909 0.514128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411050 0.000000 3 H 1.089672 2.153685 0.000000 4 H 2.153671 1.089678 2.445651 0.000000 5 C 2.425617 1.379757 3.390994 2.144983 0.000000 6 H 3.407461 2.147126 4.278010 2.483534 1.081918 7 H 2.755957 2.158561 3.830329 3.095621 1.085556 8 C 1.379792 2.425611 2.145016 3.391015 2.820472 9 H 2.147202 3.407501 2.483647 4.278106 3.894061 10 H 2.158481 2.755764 3.095574 3.830132 2.654413 11 C 3.054573 2.717049 3.897810 3.437648 2.115070 12 H 3.868913 3.383998 4.815170 4.134126 2.369418 13 H 3.331635 2.755507 3.993610 3.141915 2.377386 14 C 2.716743 3.054848 3.437020 3.898230 2.893349 15 H 2.755448 3.331982 3.141410 3.994046 3.559016 16 H 3.383850 3.869331 4.133599 4.815672 3.556777 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894055 2.654516 0.000000 9 H 4.961278 3.688135 1.081917 0.000000 10 H 3.688071 2.080405 1.085582 1.811274 0.000000 11 C 2.569264 2.332935 2.892706 3.667604 2.883799 12 H 2.568693 2.275253 3.555888 4.354818 3.219291 13 H 2.536604 2.985608 3.558441 4.332027 3.753167 14 C 3.668399 2.884197 2.114540 2.568421 2.333040 15 H 4.332624 3.753620 2.377408 2.536394 2.986145 16 H 4.355896 3.220067 2.369036 2.567722 2.275701 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083328 1.818791 0.000000 14 C 1.381758 2.149083 2.146890 0.000000 15 H 2.146859 3.083622 2.486298 1.083337 0.000000 16 H 2.149083 2.494003 3.083644 1.082806 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258622 0.708130 -0.285122 2 6 0 -1.261752 -0.702917 -0.285158 3 1 0 -1.843383 1.226762 -1.044371 4 1 0 -1.848980 -1.218883 -1.044329 5 6 0 -0.382788 -1.409621 0.509651 6 1 0 -0.271385 -2.480258 0.400686 7 1 0 -0.066379 -1.040418 1.480221 8 6 0 -0.376593 1.410843 0.509891 9 1 0 -0.260473 2.481008 0.401230 10 1 0 -0.062182 1.039982 1.480507 11 6 0 1.455103 -0.693707 -0.253986 12 1 0 1.981304 -1.250859 0.510950 13 1 0 1.290248 -1.245713 -1.171434 14 6 0 1.457870 0.688048 -0.254042 15 1 0 1.295419 1.240579 -1.171613 16 1 0 1.986499 1.243139 0.510741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991216 3.8661447 2.4557111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.42083 -0.30377 0.28802 -0.26962 -0.18315 2 1PX 0.08903 0.01608 0.08353 0.15030 0.01572 3 1PY -0.06873 0.06956 0.20443 0.20359 -0.12115 4 1PZ 0.05901 -0.01156 0.06472 0.17742 -0.00877 5 2 C 1S 0.42080 -0.30419 -0.28766 -0.26957 0.18320 6 1PX 0.08932 0.01564 -0.08267 0.14942 -0.01632 7 1PY 0.06835 -0.06933 0.20490 -0.20431 -0.12111 8 1PZ 0.05899 -0.01165 -0.06469 0.17740 0.00865 9 3 H 1S 0.13874 -0.12351 0.13527 -0.18306 -0.11904 10 4 H 1S 0.13873 -0.12370 -0.13511 -0.18303 0.11914 11 5 C 1S 0.34931 -0.08963 -0.47054 0.36871 0.04132 12 1PX -0.04127 0.11774 0.05597 0.05827 -0.16470 13 1PY 0.09856 -0.04007 0.01101 -0.08507 0.02338 14 1PZ -0.05785 0.03552 0.05755 0.12101 -0.05074 15 6 H 1S 0.12142 -0.01644 -0.22680 0.21652 -0.00733 16 7 H 1S 0.16150 -0.00786 -0.17525 0.23630 -0.03403 17 8 C 1S 0.34940 -0.08892 0.47062 0.36868 -0.04139 18 1PX -0.04168 0.11789 -0.05607 0.05864 0.16481 19 1PY -0.09837 0.03956 0.01124 0.08480 0.02277 20 1PZ -0.05788 0.03542 -0.05760 0.12105 0.05063 21 9 H 1S 0.12147 -0.01609 0.22681 0.21652 0.00738 22 10 H 1S 0.16154 -0.00762 0.17522 0.23629 0.03385 23 11 C 1S 0.27697 0.50612 -0.11974 -0.12806 -0.40901 24 1PX -0.04579 0.04514 0.03293 -0.05753 -0.03635 25 1PY 0.06295 0.14399 0.08498 -0.08298 0.27852 26 1PZ 0.01255 -0.00510 -0.01091 0.06218 0.00316 27 12 H 1S 0.11318 0.21063 -0.07949 -0.01907 -0.28972 28 13 H 1S 0.11890 0.19658 -0.08223 -0.05944 -0.27196 29 14 C 1S 0.27701 0.50630 0.11895 -0.12795 0.40901 30 1PX -0.04606 0.04453 -0.03271 -0.05721 0.03754 31 1PY -0.06274 -0.14405 0.08535 0.08329 0.27837 32 1PZ 0.01257 -0.00508 0.01095 0.06220 -0.00322 33 15 H 1S 0.11891 0.19671 0.08191 -0.05940 0.27197 34 16 H 1S 0.11320 0.21075 0.07916 -0.01900 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58825 -0.53048 -0.51234 1 1 C 1S 0.28062 0.00134 0.02510 -0.01994 -0.01965 2 1PX -0.07005 -0.12952 -0.20771 -0.18710 -0.13988 3 1PY 0.16687 0.29750 -0.03756 -0.28570 0.05562 4 1PZ -0.11747 -0.23166 -0.13238 -0.16014 -0.07052 5 2 C 1S -0.28060 0.00142 0.02501 -0.01986 -0.01988 6 1PX 0.07081 -0.13088 -0.20751 -0.18585 -0.14061 7 1PY 0.16642 -0.29695 0.03854 0.28651 -0.05501 8 1PZ 0.11735 -0.23174 -0.13230 -0.16011 -0.07116 9 3 H 1S 0.25967 0.24389 0.13832 0.04717 0.10202 10 4 H 1S -0.25956 0.24398 0.13823 0.04724 0.10243 11 5 C 1S 0.23983 0.06004 -0.00919 -0.00422 0.02870 12 1PX 0.14966 -0.01623 0.08291 0.24079 0.00972 13 1PY -0.11961 -0.34613 -0.09890 -0.04864 -0.04993 14 1PZ 0.25296 -0.15544 0.15886 0.30688 0.14762 15 6 H 1S 0.18749 0.26307 0.05772 0.03520 0.03450 16 7 H 1S 0.24390 -0.14809 0.10469 0.23692 0.10493 17 8 C 1S -0.23978 0.06018 -0.00927 -0.00421 0.02887 18 1PX -0.15011 -0.01467 0.08332 0.24092 0.00966 19 1PY -0.11875 0.34632 0.09851 0.04771 0.04814 20 1PZ -0.25312 -0.15526 0.15879 0.30688 0.14806 21 9 H 1S -0.18737 0.26320 0.05769 0.03535 0.03327 22 10 H 1S -0.24396 -0.14800 0.10457 0.23683 0.10561 23 11 C 1S -0.14376 0.01044 -0.00306 -0.02075 0.02203 24 1PX -0.03164 0.00543 0.20008 -0.11022 -0.11450 25 1PY 0.09369 -0.09581 -0.04503 -0.19050 0.56165 26 1PZ 0.04958 -0.13626 0.42621 -0.22206 -0.02999 27 12 H 1S -0.07767 -0.02110 0.28216 -0.07461 -0.25525 28 13 H 1S -0.12464 0.11919 -0.24211 0.19873 -0.17006 29 14 C 1S 0.14377 0.01022 -0.00304 -0.02073 0.02212 30 1PX 0.03200 0.00575 0.20028 -0.10941 -0.11679 31 1PY 0.09360 0.09564 0.04428 0.19094 -0.56117 32 1PZ -0.04984 -0.13621 0.42618 -0.22204 -0.02979 33 15 H 1S 0.12480 0.11902 -0.24208 0.19872 -0.17012 34 16 H 1S 0.07758 -0.02122 0.28217 -0.07456 -0.25514 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44023 -0.42925 1 1 C 1S -0.06369 -0.02298 0.06563 0.04696 -0.02029 2 1PX -0.14291 0.28384 -0.25161 -0.04324 0.14711 3 1PY 0.00451 -0.18546 0.02627 -0.38694 0.00523 4 1PZ -0.20149 -0.27651 -0.20618 0.19856 0.13764 5 2 C 1S 0.06363 -0.02323 -0.06552 0.04697 0.02029 6 1PX 0.14259 0.28555 0.25062 -0.04162 -0.14721 7 1PY 0.00360 0.18430 0.02455 0.38713 0.00553 8 1PZ 0.20124 -0.27573 0.20728 0.19840 -0.13756 9 3 H 1S 0.12713 -0.05397 0.27268 -0.22257 -0.16184 10 4 H 1S -0.12680 -0.05502 -0.27254 -0.22239 0.16201 11 5 C 1S 0.05080 0.00711 0.05267 0.00573 -0.01052 12 1PX -0.08643 0.31254 -0.11446 -0.07488 0.10605 13 1PY 0.48481 -0.04712 -0.01109 -0.32969 0.05676 14 1PZ 0.11786 -0.22677 -0.29422 -0.03729 0.23682 15 6 H 1S -0.34730 0.08512 0.05368 0.26963 -0.06267 16 7 H 1S 0.18683 -0.09162 -0.20028 -0.15841 0.18456 17 8 C 1S -0.05070 0.00693 -0.05269 0.00573 0.01051 18 1PX 0.08860 0.31334 0.11312 -0.07363 -0.10584 19 1PY 0.48455 0.04559 -0.01175 0.33014 0.05702 20 1PZ -0.11737 -0.22565 0.29518 -0.03745 -0.23678 21 9 H 1S 0.34738 0.08481 -0.05393 0.26974 0.06244 22 10 H 1S -0.18656 -0.09088 0.20062 -0.15862 -0.18449 23 11 C 1S 0.02240 -0.01006 0.00111 0.00361 -0.00033 24 1PX 0.00000 -0.30337 -0.11846 0.16860 -0.15850 25 1PY -0.00253 0.03481 -0.00167 0.10828 0.00127 26 1PZ 0.04544 0.18884 -0.27027 -0.04934 -0.37577 27 12 H 1S 0.03451 -0.02546 -0.20541 -0.00889 -0.28237 28 13 H 1S -0.02479 -0.09118 0.20000 -0.03126 0.27942 29 14 C 1S -0.02233 -0.01006 -0.00107 0.00355 0.00034 30 1PX -0.00055 -0.30312 0.11985 0.16823 0.15847 31 1PY -0.00454 -0.03360 -0.00200 -0.10897 0.00066 32 1PZ -0.04545 0.19016 0.26943 -0.04920 0.37579 33 15 H 1S 0.02412 -0.09219 -0.19960 -0.03136 -0.27944 34 16 H 1S -0.03542 -0.02459 0.20551 -0.00879 0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.00058 -0.00638 0.00428 -0.01678 -0.05370 2 1PX -0.20122 0.34501 -0.22946 0.34322 0.30380 3 1PY 0.03541 -0.02316 0.04789 -0.00996 -0.00359 4 1PZ 0.24941 -0.30041 0.20948 -0.29198 -0.29850 5 2 C 1S 0.00037 -0.00637 0.00423 0.01679 0.05369 6 1PX 0.21203 0.33855 -0.22844 -0.34408 -0.30373 7 1PY 0.03514 0.02056 -0.04684 -0.00863 -0.00224 8 1PZ -0.25872 -0.29259 0.20852 0.29285 0.29850 9 3 H 1S -0.05362 0.00744 0.03353 0.01107 0.00103 10 4 H 1S 0.05384 0.00585 0.03356 -0.01090 -0.00102 11 5 C 1S 0.05820 0.04354 0.08130 -0.01806 0.04919 12 1PX 0.46893 0.02810 0.48014 0.03121 0.34807 13 1PY 0.15969 0.03572 0.14371 -0.00621 0.09742 14 1PZ -0.26375 0.04660 -0.28363 -0.02211 -0.17981 15 6 H 1S -0.04146 -0.00811 -0.00708 -0.00183 0.02128 16 7 H 1S 0.00814 0.09692 -0.01188 -0.07275 -0.01734 17 8 C 1S -0.05684 0.04538 0.08126 0.01836 -0.04928 18 1PX -0.46702 0.04233 0.47954 -0.02928 -0.34790 19 1PY 0.16045 -0.04077 -0.14570 -0.00664 0.09901 20 1PZ 0.26489 0.03836 -0.28357 0.02092 0.17992 21 9 H 1S 0.04118 -0.00929 -0.00709 0.00190 -0.02130 22 10 H 1S -0.00511 0.09709 -0.01218 0.07271 0.01734 23 11 C 1S -0.02672 -0.07468 -0.04549 0.06997 -0.05842 24 1PX -0.21054 0.48093 0.21525 -0.48696 0.34849 25 1PY 0.02473 0.09863 0.04183 -0.06918 0.05556 26 1PZ 0.10607 -0.18745 -0.09126 0.19682 -0.14640 27 12 H 1S -0.05232 -0.00928 -0.04843 -0.04312 -0.00078 28 13 H 1S -0.07601 -0.02234 -0.04267 -0.03134 0.00196 29 14 C 1S 0.02441 -0.07552 -0.04520 -0.07022 0.05851 30 1PX 0.22529 0.47370 0.21291 0.48747 -0.34843 31 1PY 0.02066 -0.10130 -0.04244 -0.07137 0.05702 32 1PZ -0.11171 -0.18405 -0.09041 -0.19715 0.14649 33 15 H 1S 0.07526 -0.02466 -0.04279 0.03120 -0.00194 34 16 H 1S 0.05205 -0.01088 -0.04867 0.04297 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.14332 0.07226 0.00625 0.02412 -0.24189 2 1PX 0.05851 0.29678 0.00654 0.00122 -0.07268 3 1PY 0.56910 0.06148 -0.03698 0.01733 -0.15054 4 1PZ 0.04745 0.29531 -0.00632 0.00461 -0.06978 5 2 C 1S 0.14336 0.07201 -0.00612 0.02412 -0.24208 6 1PX -0.05583 0.29647 -0.00664 0.00115 -0.07195 7 1PY 0.56933 -0.06305 -0.03704 -0.01718 0.15088 8 1PZ -0.04728 0.29517 0.00639 0.00457 -0.06969 9 3 H 1S -0.11075 0.31076 0.01450 -0.02082 0.16596 10 4 H 1S 0.11089 0.31075 -0.01454 -0.02076 0.16618 11 5 C 1S 0.03956 -0.14397 -0.02929 -0.01864 0.14550 12 1PX -0.12951 0.21996 0.00113 0.00910 -0.10848 13 1PY 0.22620 -0.08982 0.00181 -0.04003 0.40422 14 1PZ -0.02695 0.31180 -0.00552 -0.01832 0.07997 15 6 H 1S 0.24692 0.04548 0.02651 -0.02828 0.29814 16 7 H 1S -0.07525 -0.20579 0.01964 0.03863 -0.28617 17 8 C 1S -0.03962 -0.14406 0.02916 -0.01875 0.14541 18 1PX 0.13061 0.22039 -0.00105 0.00932 -0.11029 19 1PY 0.22569 0.08866 0.00204 0.03999 -0.40371 20 1PZ 0.02717 0.31206 0.00544 -0.01830 0.07986 21 9 H 1S -0.24691 0.04569 -0.02666 -0.02821 0.29814 22 10 H 1S 0.07516 -0.20598 -0.01942 0.03870 -0.28607 23 11 C 1S 0.01088 0.00309 0.20516 -0.02518 0.01631 24 1PX -0.00017 -0.01141 -0.06710 -0.17196 -0.00052 25 1PY 0.02358 -0.00187 0.62764 0.02074 -0.01611 26 1PZ 0.00050 -0.00454 0.02542 -0.39927 -0.04772 27 12 H 1S 0.00905 0.00537 0.16602 0.41208 0.02797 28 13 H 1S 0.00329 -0.00748 0.16612 -0.36591 -0.06338 29 14 C 1S -0.01086 0.00308 -0.20516 -0.02466 0.01611 30 1PX 0.00028 -0.01144 0.06918 -0.17234 -0.00050 31 1PY 0.02359 0.00184 0.62735 -0.02187 0.01630 32 1PZ -0.00048 -0.00453 -0.02663 -0.39937 -0.04777 33 15 H 1S -0.00328 -0.00743 -0.16723 -0.36555 -0.06338 34 16 H 1S -0.00909 0.00539 -0.16493 0.41274 0.02804 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35216 0.34037 -0.00585 0.07372 0.15127 2 1PX 0.24863 -0.13154 -0.05842 -0.04243 0.07808 3 1PY 0.03066 -0.05498 -0.03317 0.00474 -0.28488 4 1PZ 0.17391 -0.15557 -0.08065 -0.07031 0.10181 5 2 C 1S -0.35206 -0.34036 -0.00656 -0.07392 -0.15180 6 1PX -0.24869 0.13148 -0.05814 0.04256 -0.07916 7 1PY 0.03170 -0.05560 0.03309 0.00468 -0.28412 8 1PZ -0.17409 0.15575 -0.08040 0.07042 -0.10150 9 3 H 1S -0.04826 -0.39973 -0.05213 -0.11407 0.11059 10 4 H 1S 0.04790 0.39989 -0.05153 0.11437 -0.10981 11 5 C 1S 0.21332 0.16668 0.39961 -0.00841 -0.18665 12 1PX -0.23191 0.01954 0.04560 0.01068 -0.05024 13 1PY 0.03920 0.11564 -0.14261 0.01540 0.36984 14 1PZ -0.34152 0.15091 0.14483 -0.01131 0.00756 15 6 H 1S -0.14857 0.00138 -0.38426 0.00025 0.43424 16 7 H 1S 0.20160 -0.31376 -0.32129 -0.00289 0.02493 17 8 C 1S -0.21332 -0.16726 0.39967 0.00822 0.18642 18 1PX 0.23195 -0.01902 0.04621 -0.01078 0.05159 19 1PY 0.03801 0.11582 0.14286 0.01541 0.36971 20 1PZ 0.34146 -0.15123 0.14481 0.01113 -0.00800 21 9 H 1S 0.14864 -0.00108 -0.38471 -0.00008 -0.43419 22 10 H 1S -0.20151 0.31441 -0.32106 0.00315 -0.02433 23 11 C 1S 0.00714 0.08894 0.09913 -0.47073 -0.02679 24 1PX 0.01920 0.03853 0.02230 -0.13198 0.00490 25 1PY 0.00771 0.02375 -0.06795 -0.03087 -0.04019 26 1PZ -0.00273 0.01457 -0.01955 -0.06237 0.02916 27 12 H 1S -0.00310 -0.07165 -0.07814 0.40767 -0.02323 28 13 H 1S -0.00434 -0.03587 -0.10346 0.25293 0.01891 29 14 C 1S -0.00719 -0.08902 0.09920 0.47087 0.02665 30 1PX -0.01918 -0.03847 0.02267 0.13190 -0.00508 31 1PY 0.00775 0.02385 0.06783 -0.03129 -0.04028 32 1PZ 0.00277 -0.01449 -0.01959 0.06224 -0.02914 33 15 H 1S 0.00443 0.03601 -0.10349 -0.25317 -0.01876 34 16 H 1S 0.00311 0.07168 -0.07822 -0.40773 0.02335 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.29835 0.01275 0.01750 0.06276 2 1PX 0.06750 0.01007 -0.03868 -0.19776 3 1PY -0.24335 -0.02366 0.01511 0.05250 4 1PZ 0.12824 0.01385 -0.02889 -0.26131 5 2 C 1S -0.29806 -0.01260 0.01747 -0.06276 6 1PX 0.06859 -0.01050 -0.03831 0.19809 7 1PY 0.24357 -0.02374 -0.01468 0.05160 8 1PZ 0.12824 -0.01409 -0.02834 0.26135 9 3 H 1S 0.39641 0.01067 -0.05151 -0.28373 10 4 H 1S 0.39640 -0.01110 -0.05091 0.28378 11 5 C 1S 0.09257 0.00157 0.10147 -0.31182 12 1PX -0.12696 -0.00440 0.04619 -0.02372 13 1PY -0.14327 0.02444 0.01099 -0.08954 14 1PZ -0.22886 0.01063 0.05671 -0.17368 15 6 H 1S -0.19958 0.02413 -0.06169 0.10430 16 7 H 1S 0.17211 -0.01647 -0.12797 0.38455 17 8 C 1S 0.09221 -0.00074 0.10192 0.31152 18 1PX -0.12625 0.00489 0.04609 0.02317 19 1PY 0.14319 0.02431 -0.01147 -0.08969 20 1PZ -0.22865 -0.01018 0.05695 0.17352 21 9 H 1S -0.19875 -0.02462 -0.06169 -0.10411 22 10 H 1S 0.17196 0.01541 -0.12853 -0.38420 23 11 C 1S -0.04483 0.10604 -0.35976 0.06498 24 1PX -0.00366 -0.16424 -0.05103 -0.01035 25 1PY 0.03315 0.00675 0.27310 -0.01633 26 1PZ 0.00742 -0.45105 0.04935 0.00113 27 12 H 1S 0.04065 0.27257 0.33040 -0.05616 28 13 H 1S 0.04541 -0.42478 0.37612 -0.05688 29 14 C 1S -0.04507 -0.10910 -0.35870 -0.06456 30 1PX -0.00385 0.16374 -0.05349 0.01035 31 1PY -0.03308 0.00382 -0.27281 -0.01604 32 1PZ 0.00746 0.45131 0.04561 -0.00118 33 15 H 1S 0.04556 0.42782 0.37239 0.05645 34 16 H 1S 0.04080 -0.26961 0.33248 0.05575 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05272 1.00947 3 1PY 0.02912 -0.02697 0.99322 4 1PZ -0.03461 0.00515 -0.02305 1.05073 5 2 C 1S 0.28492 -0.01768 -0.48754 0.03087 1.10055 6 1PX -0.01552 0.36986 0.01134 -0.24234 -0.05284 7 1PY 0.48761 -0.01585 -0.64801 0.01703 -0.02888 8 1PZ 0.03092 -0.24246 -0.01601 0.31137 -0.03462 9 3 H 1S 0.56720 -0.42450 0.38104 -0.56423 -0.01954 10 4 H 1S -0.01954 0.00770 0.01993 -0.01000 0.56719 11 5 C 1S -0.00276 0.00710 0.00747 -0.01580 0.29854 12 1PX 0.00238 0.00218 -0.02563 0.02081 -0.33343 13 1PY -0.01312 0.01879 0.01554 -0.00118 0.25687 14 1PZ -0.00891 0.01477 -0.00072 -0.01489 -0.27035 15 6 H 1S 0.04892 -0.00325 -0.06704 0.00972 -0.01343 16 7 H 1S -0.01653 0.03885 0.01699 -0.03438 0.00167 17 8 C 1S 0.29851 0.36459 0.23801 0.25182 -0.00276 18 1PX -0.33454 0.19518 -0.30718 -0.62791 0.00244 19 1PY -0.25532 -0.34466 -0.06504 -0.12639 0.01310 20 1PZ -0.27044 -0.51700 -0.17968 0.07656 -0.00891 21 9 H 1S -0.01343 -0.01605 -0.00249 -0.00266 0.04892 22 10 H 1S 0.00167 -0.02994 -0.00600 0.00068 -0.01653 23 11 C 1S -0.00624 -0.03932 0.00588 0.02947 -0.00181 24 1PX 0.01330 0.21631 -0.02371 -0.17260 0.00221 25 1PY 0.00009 0.02885 -0.00580 -0.02425 0.00068 26 1PZ -0.00548 -0.08629 0.01129 0.06739 0.00571 27 12 H 1S 0.00203 0.00865 -0.00214 -0.00719 0.00801 28 13 H 1S 0.00161 0.00247 0.00098 -0.00103 0.00072 29 14 C 1S -0.00181 -0.02101 0.00434 0.02367 -0.00625 30 1PX 0.00221 -0.00776 -0.00045 0.01328 0.01330 31 1PY -0.00068 -0.02386 0.00604 0.02092 -0.00015 32 1PZ 0.00572 -0.00273 0.00785 0.00326 -0.00548 33 15 H 1S 0.00072 -0.02822 0.00435 0.02077 0.00161 34 16 H 1S 0.00802 -0.03163 0.00802 0.03354 0.00203 6 7 8 9 10 6 1PX 1.00965 7 1PY 0.02689 0.99296 8 1PZ 0.00531 0.02303 1.05068 9 3 H 1S 0.00763 -0.01996 -0.01001 0.86249 10 4 H 1S -0.42628 -0.37911 -0.56420 -0.01510 0.86250 11 5 C 1S 0.36353 -0.23967 0.25181 0.03982 -0.01270 12 1PX 0.19800 0.30606 -0.62737 -0.05907 0.01418 13 1PY 0.34360 -0.06797 0.12911 0.02681 -0.00705 14 1PZ -0.51621 0.18191 0.07683 -0.02000 0.02011 15 6 H 1S -0.01602 0.00255 -0.00267 -0.01274 -0.01992 16 7 H 1S -0.02992 0.00613 0.00068 0.00759 0.07759 17 8 C 1S 0.00707 -0.00750 -0.01580 -0.01269 0.03982 18 1PX 0.00222 0.02569 0.02079 0.01421 -0.05917 19 1PY -0.01872 0.01550 0.00108 0.00698 -0.02655 20 1PZ 0.01475 0.00066 -0.01485 0.02011 -0.02003 21 9 H 1S -0.00292 0.06705 0.00970 -0.01991 -0.01274 22 10 H 1S 0.03876 -0.01717 -0.03437 0.07758 0.00759 23 11 C 1S -0.02102 -0.00424 0.02366 0.00346 0.00420 24 1PX -0.00764 0.00052 0.01316 -0.00330 -0.02530 25 1PY 0.02391 0.00593 -0.02098 -0.00006 -0.00137 26 1PZ -0.00273 -0.00784 0.00324 0.00160 0.00860 27 12 H 1S -0.03162 -0.00787 0.03350 0.00247 0.00015 28 13 H 1S -0.02823 -0.00423 0.02077 0.00308 0.00670 29 14 C 1S -0.03934 -0.00570 0.02947 0.00421 0.00346 30 1PX 0.21608 0.02271 -0.17238 -0.02530 -0.00329 31 1PY -0.02977 -0.00576 0.02497 0.00147 0.00007 32 1PZ -0.08625 -0.01090 0.06734 0.00861 0.00161 33 15 H 1S 0.00247 -0.00099 -0.00103 0.00670 0.00308 34 16 H 1S 0.00865 0.00210 -0.00719 0.00015 0.00247 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.03113 0.98524 13 1PY -0.03056 0.00316 1.08811 14 1PZ 0.03544 0.02446 0.04788 1.07118 15 6 H 1S 0.55287 0.07108 -0.80687 -0.10572 0.86534 16 7 H 1S 0.55217 0.24749 0.30591 0.70773 -0.00634 17 8 C 1S -0.03375 -0.04146 -0.02938 0.01851 0.01343 18 1PX -0.04131 -0.22934 -0.07172 0.12788 0.01320 19 1PY 0.02955 0.07281 0.02697 -0.04486 -0.00999 20 1PZ 0.01849 0.12801 0.04431 -0.11507 -0.00218 21 9 H 1S 0.01343 0.01324 0.00993 -0.00218 0.00219 22 10 H 1S 0.00453 0.00090 0.01641 0.00242 0.00059 23 11 C 1S 0.01369 0.10900 0.04800 -0.06664 -0.00498 24 1PX -0.13449 -0.40022 -0.14826 0.22202 0.00258 25 1PY -0.01913 -0.08496 -0.01685 0.04942 -0.00106 26 1PZ 0.04800 0.17386 0.05758 -0.09424 -0.00025 27 12 H 1S -0.00044 0.02490 0.00034 -0.01253 0.00681 28 13 H 1S 0.00667 0.01391 0.00268 -0.01081 0.00620 29 14 C 1S -0.00427 0.00868 -0.00410 -0.01254 0.00903 30 1PX 0.03244 0.00876 0.00740 0.01812 0.00538 31 1PY -0.00098 0.02250 0.01011 -0.01459 -0.01366 32 1PZ -0.01397 -0.00304 -0.00281 -0.00979 -0.00213 33 15 H 1S 0.00881 0.03342 0.01334 -0.01841 -0.00233 34 16 H 1S 0.00897 0.03444 0.01411 -0.02080 -0.00197 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12398 18 1PX 0.00082 0.03125 0.98512 19 1PY -0.01640 0.03042 -0.00270 1.08814 20 1PZ 0.00241 0.03545 0.02430 -0.04799 1.07112 21 9 H 1S 0.00060 0.55288 0.07461 0.80657 -0.10549 22 10 H 1S 0.04883 0.55215 0.24591 -0.30716 0.70776 23 11 C 1S 0.00531 -0.00427 0.00870 0.00406 -0.01254 24 1PX -0.02225 0.03245 0.00856 -0.00734 0.01819 25 1PY 0.00139 0.00085 -0.02249 0.01025 0.01451 26 1PZ 0.01236 -0.01398 -0.00302 0.00281 -0.00978 27 12 H 1S 0.00611 0.00896 0.03435 -0.01424 -0.02078 28 13 H 1S 0.00104 0.00882 0.03337 -0.01348 -0.01840 29 14 C 1S -0.00851 0.01375 0.10894 -0.04850 -0.06670 30 1PX 0.05380 -0.13451 -0.39930 0.14986 0.22183 31 1PY -0.00745 0.01971 0.08658 -0.01782 -0.05035 32 1PZ -0.01923 0.04806 0.17371 -0.05834 -0.09423 33 15 H 1S 0.00253 0.00665 0.01386 -0.00274 -0.01078 34 16 H 1S 0.00584 -0.00043 0.02493 -0.00046 -0.01253 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00636 0.85081 23 11 C 1S 0.00903 -0.00851 1.11902 24 1PX 0.00551 0.05384 0.01100 1.02281 25 1PY 0.01366 0.00722 -0.05840 -0.00965 1.02279 26 1PZ -0.00216 -0.01923 -0.00607 0.03902 0.00808 27 12 H 1S -0.00197 0.00585 0.55474 0.38290 -0.39936 28 13 H 1S -0.00233 0.00253 0.55446 -0.14517 -0.39628 29 14 C 1S -0.00498 0.00530 0.30558 -0.07301 0.49447 30 1PX 0.00253 -0.02221 -0.07491 0.66176 0.04913 31 1PY 0.00106 -0.00132 -0.49419 -0.05443 -0.64641 32 1PZ -0.00024 0.01232 0.03028 -0.22474 -0.01959 33 15 H 1S 0.00618 0.00107 -0.00744 0.01682 -0.01206 34 16 H 1S 0.00681 0.00607 -0.00971 0.01900 -0.01504 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59526 0.86255 28 13 H 1S -0.69508 -0.01059 0.85614 29 14 C 1S 0.03026 -0.00971 -0.00745 1.11900 30 1PX -0.22467 0.01902 0.01685 0.01123 1.02289 31 1PY 0.02058 0.01497 0.01200 0.05835 0.00965 32 1PZ 0.19349 -0.01895 0.00265 -0.00607 0.03901 33 15 H 1S 0.00264 0.07692 -0.02616 0.55444 -0.14349 34 16 H 1S -0.01897 -0.02605 0.07692 0.55473 0.38464 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00823 1.11571 33 15 H 1S 0.39677 -0.69516 0.85615 34 16 H 1S 0.39785 0.59516 -0.01059 0.86254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99322 4 1PZ 0.00000 0.00000 0.00000 1.05073 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00965 7 1PY 0.00000 0.99296 8 1PZ 0.00000 0.00000 1.05068 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.00000 0.98524 13 1PY 0.00000 0.00000 1.08811 14 1PZ 0.00000 0.00000 0.00000 1.07118 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07112 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85081 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86254 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00947 3 1PY 0.99322 4 1PZ 1.05073 5 2 C 1S 1.10055 6 1PX 1.00965 7 1PY 0.99296 8 1PZ 1.05068 9 3 H 1S 0.86249 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98524 13 1PY 1.08811 14 1PZ 1.07118 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12398 18 1PX 0.98512 19 1PY 1.08814 20 1PZ 1.07112 21 9 H 1S 0.86534 22 10 H 1S 0.85081 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02272 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153839 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862490 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865336 7 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850791 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280340 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280320 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.862545 Mulliken charges: 1 1 C -0.153970 2 C -0.153839 3 H 0.137510 4 H 0.137499 5 C -0.268512 6 H 0.134664 7 H 0.149209 8 C -0.268363 9 H 0.134657 10 H 0.149194 11 C -0.280340 12 H 0.137448 13 H 0.143859 14 C -0.280320 15 H 0.143850 16 H 0.137455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016460 2 C -0.016340 5 C 0.015361 8 C 0.015487 11 C 0.000967 14 C 0.000985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0008 Z= 0.1478 Tot= 0.5518 N-N= 1.440470440976D+02 E-N=-2.461440610462D+02 KE=-2.102705977017D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075207 2 O -0.952668 -0.971435 3 O -0.926209 -0.941251 4 O -0.805973 -0.818332 5 O -0.751838 -0.777567 6 O -0.656495 -0.680201 7 O -0.619266 -0.613091 8 O -0.588253 -0.586486 9 O -0.530478 -0.499589 10 O -0.512345 -0.489806 11 O -0.501744 -0.505149 12 O -0.462290 -0.453822 13 O -0.461039 -0.480583 14 O -0.440227 -0.447718 15 O -0.429250 -0.457708 16 O -0.327544 -0.360854 17 O -0.325338 -0.354732 18 V 0.017313 -0.260076 19 V 0.030672 -0.254560 20 V 0.098256 -0.218330 21 V 0.184953 -0.168032 22 V 0.193651 -0.188140 23 V 0.209701 -0.151705 24 V 0.210099 -0.237064 25 V 0.216292 -0.211598 26 V 0.218226 -0.178890 27 V 0.224918 -0.243720 28 V 0.229010 -0.244546 29 V 0.234955 -0.245864 30 V 0.238254 -0.188998 31 V 0.239726 -0.207081 32 V 0.244456 -0.201744 33 V 0.244615 -0.228609 34 V 0.249274 -0.209642 Total kinetic energy from orbitals=-2.102705977017D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|HP814|01-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||ts||0,1|C,-1.0621816256,0.9831013967,-0.268 1190029|C,-1.3895686243,-0.3893461051,-0.2845211875|H,-1.5145438622,1. 6318322038,-1.0177198986|H,-2.0821422496,-0.7468732615,-1.0460426875|C ,-0.6939976197,-1.2891603416,0.4966602407|H,-0.8320266593,-2.355272111 5,0.374593602|H,-0.2980359335,-1.0149066814,1.4695071089|C,-0.03966066 17,1.4541619326,0.52961496|H,0.3189815268,2.470293707,0.4326828859|H,0 .1842455751,1.0086770833,1.4939265598|C,1.2567441107,-1.005113784,-0.2 697888136|H,1.6432785966,-1.6779460616,0.4854066453|H,0.9664326919,-1. 4927650078,-1.1925644282|C,1.5770439033,0.3389126043,-0.2538164522|H,1 .5429585271,0.9255966859,-1.1639035732|H,2.2215993043,0.7479087409,0.5 141280409||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.565e -009|RMSF=1.615e-005|Dipole=0.2036662,-0.049093,0.0568501|PG=C01 [X(C6 H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:22:31 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" -- ts -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0621816256,0.9831013967,-0.2681190029 C,0,-1.3895686243,-0.3893461051,-0.2845211875 H,0,-1.5145438622,1.6318322038,-1.0177198986 H,0,-2.0821422496,-0.7468732615,-1.0460426875 C,0,-0.6939976197,-1.2891603416,0.4966602407 H,0,-0.8320266593,-2.3552721115,0.374593602 H,0,-0.2980359335,-1.0149066814,1.4695071089 C,0,-0.0396606617,1.4541619326,0.52961496 H,0,0.3189815268,2.470293707,0.4326828859 H,0,0.1842455751,1.0086770833,1.4939265598 C,0,1.2567441107,-1.005113784,-0.2697888136 H,0,1.6432785966,-1.6779460616,0.4854066453 H,0,0.9664326919,-1.4927650078,-1.1925644282 C,0,1.5770439033,0.3389126043,-0.2538164522 H,0,1.5429585271,0.9255966859,-1.1639035732 H,0,2.2215993043,0.7479087409,0.5141280409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1151 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3426 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7118 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.14 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.7149 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.1395 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.9596 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 121.7701 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 99.9163 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3654 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.0705 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 87.3868 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.9639 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.7571 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 99.9233 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3675 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0469 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.4196 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 89.6021 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.0606 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8913 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2074 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9044 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6516 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8811 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0897 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6069 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6479 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9032 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2031 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.012 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.7284 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -169.7484 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.008 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 170.2634 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -33.4767 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 59.6497 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 0.7108 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 156.9708 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -109.9028 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -170.2509 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 33.4707 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -59.6148 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.6945 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -156.9729 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 109.9416 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) 174.9942 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) -70.7983 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 52.0587 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -60.1561 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 54.0515 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 176.9085 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 53.1861 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 167.3937 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -69.7493 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) -52.0908 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 70.7723 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -175.0246 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.9394 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -54.0763 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 60.1268 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.7102 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.4266 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -53.2236 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0155 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -102.4707 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.0178 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -101.9883 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5254 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.014 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4738 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0125 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062182 0.983101 -0.268119 2 6 0 -1.389569 -0.389346 -0.284521 3 1 0 -1.514544 1.631832 -1.017720 4 1 0 -2.082142 -0.746873 -1.046043 5 6 0 -0.693998 -1.289160 0.496660 6 1 0 -0.832027 -2.355272 0.374594 7 1 0 -0.298036 -1.014907 1.469507 8 6 0 -0.039661 1.454162 0.529615 9 1 0 0.318982 2.470294 0.432683 10 1 0 0.184246 1.008677 1.493927 11 6 0 1.256744 -1.005114 -0.269789 12 1 0 1.643279 -1.677946 0.485407 13 1 0 0.966433 -1.492765 -1.192564 14 6 0 1.577044 0.338913 -0.253816 15 1 0 1.542959 0.925597 -1.163904 16 1 0 2.221599 0.747909 0.514128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411050 0.000000 3 H 1.089672 2.153685 0.000000 4 H 2.153671 1.089678 2.445651 0.000000 5 C 2.425617 1.379757 3.390994 2.144983 0.000000 6 H 3.407461 2.147126 4.278010 2.483534 1.081918 7 H 2.755957 2.158561 3.830329 3.095621 1.085556 8 C 1.379792 2.425611 2.145016 3.391015 2.820472 9 H 2.147202 3.407501 2.483647 4.278106 3.894061 10 H 2.158481 2.755764 3.095574 3.830132 2.654413 11 C 3.054573 2.717049 3.897810 3.437648 2.115070 12 H 3.868913 3.383998 4.815170 4.134126 2.369418 13 H 3.331635 2.755507 3.993610 3.141915 2.377386 14 C 2.716743 3.054848 3.437020 3.898230 2.893349 15 H 2.755448 3.331982 3.141410 3.994046 3.559016 16 H 3.383850 3.869331 4.133599 4.815672 3.556777 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894055 2.654516 0.000000 9 H 4.961278 3.688135 1.081917 0.000000 10 H 3.688071 2.080405 1.085582 1.811274 0.000000 11 C 2.569264 2.332935 2.892706 3.667604 2.883799 12 H 2.568693 2.275253 3.555888 4.354818 3.219291 13 H 2.536604 2.985608 3.558441 4.332027 3.753167 14 C 3.668399 2.884197 2.114540 2.568421 2.333040 15 H 4.332624 3.753620 2.377408 2.536394 2.986145 16 H 4.355896 3.220067 2.369036 2.567722 2.275701 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.083328 1.818791 0.000000 14 C 1.381758 2.149083 2.146890 0.000000 15 H 2.146859 3.083622 2.486298 1.083337 0.000000 16 H 2.149083 2.494003 3.083644 1.082806 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258622 0.708130 -0.285122 2 6 0 -1.261752 -0.702917 -0.285158 3 1 0 -1.843383 1.226762 -1.044371 4 1 0 -1.848980 -1.218883 -1.044329 5 6 0 -0.382788 -1.409621 0.509651 6 1 0 -0.271385 -2.480258 0.400686 7 1 0 -0.066379 -1.040418 1.480221 8 6 0 -0.376593 1.410843 0.509891 9 1 0 -0.260473 2.481008 0.401230 10 1 0 -0.062182 1.039982 1.480507 11 6 0 1.455103 -0.693707 -0.253986 12 1 0 1.981304 -1.250859 0.510950 13 1 0 1.290248 -1.245713 -1.171434 14 6 0 1.457870 0.688048 -0.254042 15 1 0 1.295419 1.240579 -1.171613 16 1 0 1.986499 1.243139 0.510741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991216 3.8661447 2.4557111 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.378450215154 1.338172238998 -0.538802323464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.384365502731 -1.328320143473 -0.538869634473 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 H3 Shell 3 S 6 bf 9 - 9 -3.483489217809 2.318244318454 -1.973575997619 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 H4 Shell 4 S 6 bf 10 - 10 -3.494066662632 -2.303354564345 -1.973494902051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.723365094787 -2.663798409797 0.963100922664 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.512842395207 -4.687008088752 0.757186947663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.125437366173 -1.966105208565 2.797211840495 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 C8 Shell 8 SP 6 bf 17 - 20 -0.711657042900 2.666107574985 0.963554698631 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 21 - 21 -0.492222020656 4.688425922190 0.758214234023 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 22 - 22 -0.117507600114 1.965281567519 2.797753448671 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 C11 Shell 11 SP 6 bf 23 - 26 2.749746516796 -1.310915812126 -0.479963216044 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 H12 Shell 12 S 6 bf 27 - 27 3.744122518643 -2.363781152159 0.965555014297 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 28 - 28 2.438215801108 -2.354056380355 -2.213689111489 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 C14 Shell 14 SP 6 bf 29 - 32 2.754974700027 1.300222357270 -0.480069557324 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 H15 Shell 15 S 6 bf 33 - 33 2.447986865495 2.344355379453 -2.214028268439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.753939909838 2.349191371423 0.965161454506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470440976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860199098 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.55D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.51D-08 Max=5.64D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.42083 -0.30377 0.28802 -0.26962 -0.18315 2 1PX 0.08903 0.01608 0.08353 0.15030 0.01572 3 1PY -0.06873 0.06956 0.20443 0.20359 -0.12115 4 1PZ 0.05901 -0.01156 0.06472 0.17742 -0.00877 5 2 C 1S 0.42080 -0.30419 -0.28766 -0.26957 0.18320 6 1PX 0.08932 0.01564 -0.08267 0.14942 -0.01632 7 1PY 0.06835 -0.06933 0.20490 -0.20431 -0.12111 8 1PZ 0.05899 -0.01165 -0.06469 0.17740 0.00865 9 3 H 1S 0.13874 -0.12351 0.13527 -0.18306 -0.11904 10 4 H 1S 0.13873 -0.12370 -0.13511 -0.18303 0.11914 11 5 C 1S 0.34931 -0.08963 -0.47054 0.36871 0.04132 12 1PX -0.04127 0.11774 0.05597 0.05827 -0.16470 13 1PY 0.09856 -0.04007 0.01101 -0.08507 0.02338 14 1PZ -0.05785 0.03552 0.05755 0.12101 -0.05074 15 6 H 1S 0.12142 -0.01644 -0.22680 0.21652 -0.00733 16 7 H 1S 0.16150 -0.00786 -0.17525 0.23630 -0.03403 17 8 C 1S 0.34940 -0.08892 0.47062 0.36868 -0.04139 18 1PX -0.04168 0.11789 -0.05607 0.05864 0.16481 19 1PY -0.09837 0.03956 0.01124 0.08480 0.02277 20 1PZ -0.05788 0.03542 -0.05760 0.12105 0.05063 21 9 H 1S 0.12147 -0.01609 0.22681 0.21652 0.00738 22 10 H 1S 0.16154 -0.00762 0.17522 0.23629 0.03385 23 11 C 1S 0.27697 0.50612 -0.11974 -0.12806 -0.40901 24 1PX -0.04579 0.04514 0.03293 -0.05753 -0.03635 25 1PY 0.06295 0.14399 0.08498 -0.08298 0.27852 26 1PZ 0.01255 -0.00510 -0.01091 0.06218 0.00316 27 12 H 1S 0.11318 0.21063 -0.07949 -0.01907 -0.28972 28 13 H 1S 0.11890 0.19658 -0.08223 -0.05944 -0.27196 29 14 C 1S 0.27701 0.50630 0.11895 -0.12795 0.40901 30 1PX -0.04606 0.04453 -0.03271 -0.05721 0.03754 31 1PY -0.06274 -0.14405 0.08535 0.08329 0.27837 32 1PZ 0.01257 -0.00508 0.01095 0.06220 -0.00322 33 15 H 1S 0.11891 0.19671 0.08191 -0.05940 0.27197 34 16 H 1S 0.11320 0.21075 0.07916 -0.01900 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58825 -0.53048 -0.51234 1 1 C 1S 0.28062 0.00134 0.02510 -0.01994 -0.01965 2 1PX -0.07005 -0.12952 -0.20771 -0.18710 -0.13988 3 1PY 0.16687 0.29750 -0.03756 -0.28570 0.05562 4 1PZ -0.11747 -0.23166 -0.13238 -0.16014 -0.07052 5 2 C 1S -0.28060 0.00142 0.02501 -0.01986 -0.01988 6 1PX 0.07081 -0.13088 -0.20751 -0.18585 -0.14061 7 1PY 0.16642 -0.29695 0.03854 0.28651 -0.05501 8 1PZ 0.11735 -0.23174 -0.13230 -0.16011 -0.07116 9 3 H 1S 0.25967 0.24389 0.13832 0.04717 0.10202 10 4 H 1S -0.25956 0.24398 0.13823 0.04724 0.10243 11 5 C 1S 0.23983 0.06004 -0.00919 -0.00422 0.02870 12 1PX 0.14966 -0.01623 0.08291 0.24079 0.00972 13 1PY -0.11961 -0.34613 -0.09890 -0.04864 -0.04993 14 1PZ 0.25296 -0.15544 0.15886 0.30688 0.14762 15 6 H 1S 0.18749 0.26307 0.05772 0.03520 0.03450 16 7 H 1S 0.24390 -0.14809 0.10469 0.23692 0.10493 17 8 C 1S -0.23978 0.06018 -0.00927 -0.00421 0.02887 18 1PX -0.15011 -0.01467 0.08332 0.24092 0.00966 19 1PY -0.11875 0.34632 0.09851 0.04771 0.04814 20 1PZ -0.25312 -0.15526 0.15879 0.30688 0.14806 21 9 H 1S -0.18737 0.26320 0.05769 0.03535 0.03327 22 10 H 1S -0.24396 -0.14800 0.10457 0.23683 0.10561 23 11 C 1S -0.14376 0.01044 -0.00306 -0.02075 0.02203 24 1PX -0.03164 0.00543 0.20008 -0.11022 -0.11450 25 1PY 0.09369 -0.09581 -0.04503 -0.19050 0.56165 26 1PZ 0.04958 -0.13626 0.42621 -0.22206 -0.02999 27 12 H 1S -0.07767 -0.02110 0.28216 -0.07461 -0.25525 28 13 H 1S -0.12464 0.11919 -0.24211 0.19873 -0.17006 29 14 C 1S 0.14377 0.01022 -0.00304 -0.02073 0.02212 30 1PX 0.03200 0.00575 0.20028 -0.10941 -0.11679 31 1PY 0.09360 0.09564 0.04428 0.19094 -0.56117 32 1PZ -0.04984 -0.13621 0.42618 -0.22204 -0.02979 33 15 H 1S 0.12480 0.11902 -0.24208 0.19872 -0.17012 34 16 H 1S 0.07758 -0.02122 0.28217 -0.07456 -0.25514 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44023 -0.42925 1 1 C 1S -0.06369 -0.02298 0.06563 0.04696 -0.02029 2 1PX -0.14291 0.28384 -0.25161 -0.04324 0.14711 3 1PY 0.00451 -0.18546 0.02627 -0.38694 0.00523 4 1PZ -0.20149 -0.27651 -0.20618 0.19856 0.13764 5 2 C 1S 0.06363 -0.02323 -0.06552 0.04697 0.02029 6 1PX 0.14259 0.28555 0.25062 -0.04162 -0.14721 7 1PY 0.00360 0.18430 0.02455 0.38713 0.00553 8 1PZ 0.20124 -0.27573 0.20728 0.19840 -0.13756 9 3 H 1S 0.12713 -0.05397 0.27268 -0.22257 -0.16184 10 4 H 1S -0.12680 -0.05502 -0.27254 -0.22239 0.16201 11 5 C 1S 0.05080 0.00711 0.05267 0.00573 -0.01052 12 1PX -0.08643 0.31254 -0.11446 -0.07488 0.10605 13 1PY 0.48481 -0.04712 -0.01109 -0.32969 0.05676 14 1PZ 0.11786 -0.22677 -0.29422 -0.03729 0.23682 15 6 H 1S -0.34730 0.08512 0.05368 0.26963 -0.06267 16 7 H 1S 0.18683 -0.09162 -0.20028 -0.15841 0.18456 17 8 C 1S -0.05070 0.00693 -0.05269 0.00573 0.01051 18 1PX 0.08860 0.31334 0.11312 -0.07363 -0.10584 19 1PY 0.48455 0.04559 -0.01175 0.33014 0.05702 20 1PZ -0.11737 -0.22565 0.29518 -0.03745 -0.23678 21 9 H 1S 0.34738 0.08481 -0.05393 0.26974 0.06244 22 10 H 1S -0.18656 -0.09088 0.20062 -0.15862 -0.18449 23 11 C 1S 0.02240 -0.01006 0.00111 0.00361 -0.00033 24 1PX 0.00000 -0.30337 -0.11846 0.16860 -0.15850 25 1PY -0.00253 0.03481 -0.00167 0.10828 0.00127 26 1PZ 0.04544 0.18884 -0.27027 -0.04934 -0.37577 27 12 H 1S 0.03451 -0.02546 -0.20541 -0.00889 -0.28237 28 13 H 1S -0.02479 -0.09118 0.20000 -0.03126 0.27942 29 14 C 1S -0.02233 -0.01006 -0.00107 0.00355 0.00034 30 1PX -0.00055 -0.30312 0.11985 0.16823 0.15847 31 1PY -0.00454 -0.03360 -0.00200 -0.10897 0.00066 32 1PZ -0.04545 0.19016 0.26943 -0.04920 0.37579 33 15 H 1S 0.02412 -0.09219 -0.19960 -0.03136 -0.27944 34 16 H 1S -0.03542 -0.02459 0.20551 -0.00879 0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.00058 -0.00638 0.00428 -0.01678 -0.05370 2 1PX -0.20122 0.34501 -0.22946 0.34322 0.30380 3 1PY 0.03541 -0.02316 0.04789 -0.00996 -0.00359 4 1PZ 0.24941 -0.30041 0.20948 -0.29198 -0.29850 5 2 C 1S 0.00037 -0.00637 0.00423 0.01679 0.05369 6 1PX 0.21203 0.33855 -0.22844 -0.34408 -0.30373 7 1PY 0.03514 0.02056 -0.04684 -0.00863 -0.00224 8 1PZ -0.25872 -0.29259 0.20852 0.29285 0.29850 9 3 H 1S -0.05362 0.00744 0.03353 0.01107 0.00103 10 4 H 1S 0.05384 0.00585 0.03356 -0.01090 -0.00102 11 5 C 1S 0.05820 0.04354 0.08130 -0.01806 0.04919 12 1PX 0.46893 0.02810 0.48014 0.03121 0.34807 13 1PY 0.15969 0.03572 0.14371 -0.00621 0.09742 14 1PZ -0.26375 0.04660 -0.28363 -0.02211 -0.17981 15 6 H 1S -0.04146 -0.00811 -0.00708 -0.00183 0.02128 16 7 H 1S 0.00814 0.09692 -0.01188 -0.07275 -0.01734 17 8 C 1S -0.05684 0.04538 0.08126 0.01836 -0.04928 18 1PX -0.46702 0.04233 0.47954 -0.02928 -0.34790 19 1PY 0.16045 -0.04077 -0.14570 -0.00664 0.09901 20 1PZ 0.26489 0.03836 -0.28357 0.02092 0.17992 21 9 H 1S 0.04118 -0.00929 -0.00709 0.00190 -0.02130 22 10 H 1S -0.00511 0.09709 -0.01218 0.07271 0.01734 23 11 C 1S -0.02672 -0.07468 -0.04549 0.06997 -0.05842 24 1PX -0.21054 0.48093 0.21525 -0.48696 0.34849 25 1PY 0.02473 0.09863 0.04183 -0.06918 0.05556 26 1PZ 0.10607 -0.18745 -0.09126 0.19682 -0.14640 27 12 H 1S -0.05232 -0.00928 -0.04843 -0.04312 -0.00078 28 13 H 1S -0.07601 -0.02234 -0.04267 -0.03134 0.00196 29 14 C 1S 0.02441 -0.07552 -0.04520 -0.07022 0.05851 30 1PX 0.22529 0.47370 0.21291 0.48747 -0.34843 31 1PY 0.02066 -0.10130 -0.04244 -0.07137 0.05702 32 1PZ -0.11171 -0.18405 -0.09041 -0.19715 0.14649 33 15 H 1S 0.07526 -0.02466 -0.04279 0.03120 -0.00194 34 16 H 1S 0.05205 -0.01088 -0.04867 0.04297 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.14332 0.07226 0.00625 0.02412 -0.24189 2 1PX 0.05851 0.29678 0.00654 0.00122 -0.07268 3 1PY 0.56910 0.06148 -0.03698 0.01733 -0.15054 4 1PZ 0.04745 0.29531 -0.00632 0.00461 -0.06978 5 2 C 1S 0.14336 0.07201 -0.00612 0.02412 -0.24208 6 1PX -0.05583 0.29647 -0.00664 0.00115 -0.07195 7 1PY 0.56933 -0.06305 -0.03704 -0.01718 0.15088 8 1PZ -0.04728 0.29517 0.00639 0.00457 -0.06969 9 3 H 1S -0.11075 0.31076 0.01450 -0.02082 0.16596 10 4 H 1S 0.11089 0.31075 -0.01454 -0.02076 0.16618 11 5 C 1S 0.03956 -0.14397 -0.02929 -0.01864 0.14550 12 1PX -0.12951 0.21996 0.00113 0.00910 -0.10848 13 1PY 0.22620 -0.08982 0.00181 -0.04003 0.40422 14 1PZ -0.02695 0.31180 -0.00552 -0.01832 0.07997 15 6 H 1S 0.24692 0.04547 0.02651 -0.02828 0.29814 16 7 H 1S -0.07525 -0.20579 0.01964 0.03863 -0.28617 17 8 C 1S -0.03962 -0.14406 0.02916 -0.01875 0.14541 18 1PX 0.13061 0.22039 -0.00105 0.00932 -0.11029 19 1PY 0.22569 0.08866 0.00204 0.03999 -0.40371 20 1PZ 0.02717 0.31206 0.00544 -0.01830 0.07986 21 9 H 1S -0.24691 0.04569 -0.02666 -0.02821 0.29814 22 10 H 1S 0.07516 -0.20598 -0.01942 0.03870 -0.28607 23 11 C 1S 0.01088 0.00309 0.20516 -0.02518 0.01631 24 1PX -0.00017 -0.01141 -0.06710 -0.17196 -0.00052 25 1PY 0.02358 -0.00187 0.62764 0.02074 -0.01611 26 1PZ 0.00050 -0.00454 0.02542 -0.39927 -0.04772 27 12 H 1S 0.00905 0.00537 0.16602 0.41208 0.02797 28 13 H 1S 0.00329 -0.00748 0.16612 -0.36591 -0.06338 29 14 C 1S -0.01086 0.00308 -0.20516 -0.02466 0.01611 30 1PX 0.00028 -0.01144 0.06918 -0.17234 -0.00050 31 1PY 0.02359 0.00184 0.62735 -0.02187 0.01630 32 1PZ -0.00048 -0.00453 -0.02663 -0.39937 -0.04777 33 15 H 1S -0.00328 -0.00743 -0.16723 -0.36555 -0.06338 34 16 H 1S -0.00909 0.00539 -0.16493 0.41274 0.02804 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35216 0.34037 -0.00585 0.07372 0.15127 2 1PX 0.24863 -0.13154 -0.05842 -0.04243 0.07808 3 1PY 0.03066 -0.05498 -0.03317 0.00474 -0.28488 4 1PZ 0.17391 -0.15557 -0.08065 -0.07031 0.10181 5 2 C 1S -0.35206 -0.34036 -0.00656 -0.07392 -0.15180 6 1PX -0.24869 0.13148 -0.05814 0.04256 -0.07916 7 1PY 0.03170 -0.05560 0.03309 0.00468 -0.28412 8 1PZ -0.17409 0.15575 -0.08040 0.07042 -0.10150 9 3 H 1S -0.04826 -0.39973 -0.05213 -0.11407 0.11059 10 4 H 1S 0.04790 0.39989 -0.05153 0.11437 -0.10981 11 5 C 1S 0.21332 0.16668 0.39961 -0.00841 -0.18665 12 1PX -0.23191 0.01954 0.04560 0.01068 -0.05024 13 1PY 0.03920 0.11564 -0.14261 0.01540 0.36984 14 1PZ -0.34152 0.15091 0.14483 -0.01131 0.00756 15 6 H 1S -0.14857 0.00138 -0.38426 0.00025 0.43424 16 7 H 1S 0.20160 -0.31376 -0.32129 -0.00289 0.02493 17 8 C 1S -0.21332 -0.16726 0.39967 0.00822 0.18642 18 1PX 0.23195 -0.01902 0.04621 -0.01078 0.05159 19 1PY 0.03801 0.11582 0.14286 0.01541 0.36971 20 1PZ 0.34146 -0.15123 0.14481 0.01113 -0.00800 21 9 H 1S 0.14864 -0.00108 -0.38471 -0.00008 -0.43419 22 10 H 1S -0.20151 0.31441 -0.32106 0.00315 -0.02433 23 11 C 1S 0.00714 0.08894 0.09913 -0.47073 -0.02679 24 1PX 0.01920 0.03853 0.02230 -0.13198 0.00490 25 1PY 0.00771 0.02375 -0.06795 -0.03087 -0.04019 26 1PZ -0.00273 0.01457 -0.01955 -0.06237 0.02916 27 12 H 1S -0.00310 -0.07165 -0.07814 0.40767 -0.02323 28 13 H 1S -0.00434 -0.03587 -0.10346 0.25293 0.01891 29 14 C 1S -0.00719 -0.08902 0.09920 0.47087 0.02665 30 1PX -0.01918 -0.03847 0.02267 0.13190 -0.00508 31 1PY 0.00775 0.02385 0.06783 -0.03129 -0.04028 32 1PZ 0.00277 -0.01449 -0.01959 0.06224 -0.02914 33 15 H 1S 0.00443 0.03601 -0.10349 -0.25317 -0.01876 34 16 H 1S 0.00311 0.07168 -0.07822 -0.40773 0.02335 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.29835 0.01275 0.01750 0.06276 2 1PX 0.06750 0.01007 -0.03868 -0.19776 3 1PY -0.24335 -0.02366 0.01511 0.05250 4 1PZ 0.12824 0.01385 -0.02889 -0.26131 5 2 C 1S -0.29806 -0.01260 0.01747 -0.06276 6 1PX 0.06859 -0.01050 -0.03831 0.19809 7 1PY 0.24357 -0.02374 -0.01468 0.05160 8 1PZ 0.12824 -0.01409 -0.02834 0.26135 9 3 H 1S 0.39641 0.01067 -0.05151 -0.28373 10 4 H 1S 0.39640 -0.01110 -0.05091 0.28378 11 5 C 1S 0.09257 0.00157 0.10147 -0.31182 12 1PX -0.12696 -0.00440 0.04619 -0.02372 13 1PY -0.14327 0.02444 0.01099 -0.08954 14 1PZ -0.22886 0.01063 0.05671 -0.17368 15 6 H 1S -0.19958 0.02413 -0.06169 0.10430 16 7 H 1S 0.17211 -0.01647 -0.12797 0.38455 17 8 C 1S 0.09221 -0.00074 0.10192 0.31152 18 1PX -0.12625 0.00489 0.04609 0.02317 19 1PY 0.14319 0.02431 -0.01147 -0.08969 20 1PZ -0.22865 -0.01018 0.05695 0.17352 21 9 H 1S -0.19875 -0.02462 -0.06169 -0.10411 22 10 H 1S 0.17196 0.01541 -0.12853 -0.38420 23 11 C 1S -0.04483 0.10604 -0.35976 0.06498 24 1PX -0.00366 -0.16424 -0.05103 -0.01035 25 1PY 0.03315 0.00675 0.27310 -0.01633 26 1PZ 0.00742 -0.45105 0.04935 0.00113 27 12 H 1S 0.04065 0.27257 0.33040 -0.05616 28 13 H 1S 0.04541 -0.42478 0.37612 -0.05688 29 14 C 1S -0.04507 -0.10910 -0.35870 -0.06456 30 1PX -0.00385 0.16374 -0.05349 0.01035 31 1PY -0.03308 0.00382 -0.27281 -0.01604 32 1PZ 0.00746 0.45131 0.04561 -0.00118 33 15 H 1S 0.04556 0.42782 0.37239 0.05645 34 16 H 1S 0.04080 -0.26961 0.33248 0.05575 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05272 1.00947 3 1PY 0.02912 -0.02697 0.99322 4 1PZ -0.03461 0.00515 -0.02305 1.05073 5 2 C 1S 0.28492 -0.01768 -0.48754 0.03087 1.10055 6 1PX -0.01552 0.36986 0.01134 -0.24234 -0.05284 7 1PY 0.48761 -0.01585 -0.64801 0.01703 -0.02888 8 1PZ 0.03092 -0.24246 -0.01601 0.31137 -0.03462 9 3 H 1S 0.56720 -0.42450 0.38104 -0.56423 -0.01954 10 4 H 1S -0.01954 0.00770 0.01993 -0.01000 0.56719 11 5 C 1S -0.00276 0.00710 0.00747 -0.01580 0.29854 12 1PX 0.00238 0.00218 -0.02563 0.02081 -0.33343 13 1PY -0.01312 0.01879 0.01554 -0.00118 0.25687 14 1PZ -0.00891 0.01477 -0.00072 -0.01489 -0.27035 15 6 H 1S 0.04892 -0.00325 -0.06704 0.00972 -0.01343 16 7 H 1S -0.01653 0.03885 0.01699 -0.03438 0.00167 17 8 C 1S 0.29851 0.36459 0.23801 0.25182 -0.00276 18 1PX -0.33454 0.19518 -0.30718 -0.62791 0.00244 19 1PY -0.25532 -0.34466 -0.06504 -0.12639 0.01310 20 1PZ -0.27044 -0.51700 -0.17968 0.07656 -0.00891 21 9 H 1S -0.01343 -0.01605 -0.00249 -0.00266 0.04892 22 10 H 1S 0.00167 -0.02994 -0.00600 0.00068 -0.01653 23 11 C 1S -0.00624 -0.03932 0.00588 0.02947 -0.00181 24 1PX 0.01330 0.21631 -0.02371 -0.17260 0.00221 25 1PY 0.00009 0.02885 -0.00580 -0.02425 0.00068 26 1PZ -0.00548 -0.08629 0.01129 0.06739 0.00571 27 12 H 1S 0.00203 0.00865 -0.00214 -0.00719 0.00801 28 13 H 1S 0.00161 0.00247 0.00098 -0.00103 0.00072 29 14 C 1S -0.00181 -0.02101 0.00434 0.02367 -0.00625 30 1PX 0.00221 -0.00776 -0.00045 0.01328 0.01330 31 1PY -0.00068 -0.02386 0.00604 0.02092 -0.00015 32 1PZ 0.00572 -0.00273 0.00785 0.00326 -0.00548 33 15 H 1S 0.00072 -0.02822 0.00435 0.02077 0.00161 34 16 H 1S 0.00802 -0.03163 0.00802 0.03354 0.00203 6 7 8 9 10 6 1PX 1.00965 7 1PY 0.02689 0.99296 8 1PZ 0.00531 0.02303 1.05068 9 3 H 1S 0.00763 -0.01996 -0.01001 0.86249 10 4 H 1S -0.42628 -0.37911 -0.56420 -0.01510 0.86250 11 5 C 1S 0.36353 -0.23967 0.25181 0.03982 -0.01270 12 1PX 0.19800 0.30606 -0.62737 -0.05907 0.01418 13 1PY 0.34360 -0.06797 0.12911 0.02681 -0.00705 14 1PZ -0.51621 0.18191 0.07683 -0.02000 0.02011 15 6 H 1S -0.01602 0.00255 -0.00267 -0.01274 -0.01992 16 7 H 1S -0.02992 0.00613 0.00068 0.00759 0.07759 17 8 C 1S 0.00707 -0.00750 -0.01580 -0.01269 0.03982 18 1PX 0.00222 0.02569 0.02079 0.01421 -0.05917 19 1PY -0.01872 0.01550 0.00108 0.00698 -0.02655 20 1PZ 0.01475 0.00066 -0.01485 0.02011 -0.02003 21 9 H 1S -0.00292 0.06705 0.00970 -0.01991 -0.01274 22 10 H 1S 0.03876 -0.01717 -0.03437 0.07758 0.00759 23 11 C 1S -0.02102 -0.00424 0.02366 0.00346 0.00420 24 1PX -0.00764 0.00052 0.01316 -0.00330 -0.02530 25 1PY 0.02391 0.00593 -0.02098 -0.00006 -0.00137 26 1PZ -0.00273 -0.00784 0.00324 0.00160 0.00860 27 12 H 1S -0.03162 -0.00787 0.03350 0.00247 0.00015 28 13 H 1S -0.02823 -0.00423 0.02077 0.00308 0.00670 29 14 C 1S -0.03934 -0.00570 0.02947 0.00421 0.00346 30 1PX 0.21608 0.02271 -0.17238 -0.02530 -0.00329 31 1PY -0.02977 -0.00576 0.02497 0.00147 0.00007 32 1PZ -0.08625 -0.01090 0.06734 0.00861 0.00161 33 15 H 1S 0.00247 -0.00099 -0.00103 0.00670 0.00308 34 16 H 1S 0.00865 0.00210 -0.00719 0.00015 0.00247 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.03113 0.98524 13 1PY -0.03056 0.00316 1.08811 14 1PZ 0.03544 0.02446 0.04788 1.07118 15 6 H 1S 0.55287 0.07108 -0.80687 -0.10572 0.86534 16 7 H 1S 0.55217 0.24749 0.30591 0.70773 -0.00634 17 8 C 1S -0.03375 -0.04146 -0.02938 0.01851 0.01343 18 1PX -0.04131 -0.22934 -0.07172 0.12788 0.01320 19 1PY 0.02955 0.07281 0.02697 -0.04486 -0.00999 20 1PZ 0.01849 0.12801 0.04431 -0.11507 -0.00218 21 9 H 1S 0.01343 0.01324 0.00993 -0.00218 0.00219 22 10 H 1S 0.00453 0.00090 0.01641 0.00242 0.00059 23 11 C 1S 0.01369 0.10900 0.04800 -0.06664 -0.00498 24 1PX -0.13449 -0.40022 -0.14826 0.22202 0.00258 25 1PY -0.01913 -0.08496 -0.01685 0.04942 -0.00106 26 1PZ 0.04800 0.17386 0.05758 -0.09424 -0.00025 27 12 H 1S -0.00044 0.02490 0.00034 -0.01253 0.00681 28 13 H 1S 0.00667 0.01391 0.00268 -0.01081 0.00620 29 14 C 1S -0.00427 0.00868 -0.00410 -0.01254 0.00903 30 1PX 0.03244 0.00876 0.00740 0.01812 0.00538 31 1PY -0.00098 0.02250 0.01011 -0.01459 -0.01366 32 1PZ -0.01397 -0.00304 -0.00281 -0.00979 -0.00213 33 15 H 1S 0.00881 0.03342 0.01334 -0.01841 -0.00233 34 16 H 1S 0.00897 0.03444 0.01411 -0.02080 -0.00197 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12398 18 1PX 0.00082 0.03125 0.98512 19 1PY -0.01640 0.03042 -0.00270 1.08814 20 1PZ 0.00241 0.03545 0.02430 -0.04799 1.07112 21 9 H 1S 0.00060 0.55288 0.07461 0.80657 -0.10549 22 10 H 1S 0.04883 0.55215 0.24591 -0.30716 0.70776 23 11 C 1S 0.00531 -0.00427 0.00870 0.00406 -0.01254 24 1PX -0.02225 0.03245 0.00856 -0.00734 0.01819 25 1PY 0.00139 0.00085 -0.02249 0.01025 0.01451 26 1PZ 0.01236 -0.01398 -0.00302 0.00281 -0.00978 27 12 H 1S 0.00611 0.00896 0.03435 -0.01424 -0.02078 28 13 H 1S 0.00104 0.00882 0.03337 -0.01348 -0.01840 29 14 C 1S -0.00851 0.01375 0.10894 -0.04850 -0.06670 30 1PX 0.05380 -0.13451 -0.39930 0.14986 0.22183 31 1PY -0.00745 0.01971 0.08658 -0.01782 -0.05035 32 1PZ -0.01923 0.04806 0.17371 -0.05834 -0.09423 33 15 H 1S 0.00253 0.00665 0.01386 -0.00274 -0.01078 34 16 H 1S 0.00584 -0.00043 0.02493 -0.00046 -0.01253 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00636 0.85081 23 11 C 1S 0.00903 -0.00851 1.11902 24 1PX 0.00551 0.05384 0.01100 1.02281 25 1PY 0.01366 0.00722 -0.05840 -0.00965 1.02279 26 1PZ -0.00216 -0.01923 -0.00607 0.03902 0.00808 27 12 H 1S -0.00197 0.00585 0.55474 0.38290 -0.39936 28 13 H 1S -0.00233 0.00253 0.55446 -0.14517 -0.39628 29 14 C 1S -0.00498 0.00530 0.30558 -0.07301 0.49447 30 1PX 0.00253 -0.02221 -0.07491 0.66176 0.04913 31 1PY 0.00106 -0.00132 -0.49419 -0.05443 -0.64641 32 1PZ -0.00024 0.01232 0.03028 -0.22474 -0.01959 33 15 H 1S 0.00618 0.00107 -0.00744 0.01682 -0.01206 34 16 H 1S 0.00681 0.00607 -0.00971 0.01900 -0.01504 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59526 0.86255 28 13 H 1S -0.69508 -0.01059 0.85614 29 14 C 1S 0.03026 -0.00971 -0.00745 1.11900 30 1PX -0.22467 0.01902 0.01685 0.01123 1.02289 31 1PY 0.02058 0.01497 0.01200 0.05835 0.00965 32 1PZ 0.19349 -0.01895 0.00265 -0.00607 0.03901 33 15 H 1S 0.00264 0.07692 -0.02616 0.55444 -0.14349 34 16 H 1S -0.01897 -0.02605 0.07692 0.55473 0.38464 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00823 1.11571 33 15 H 1S 0.39677 -0.69516 0.85615 34 16 H 1S 0.39785 0.59516 -0.01059 0.86254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99322 4 1PZ 0.00000 0.00000 0.00000 1.05073 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00965 7 1PY 0.00000 0.99296 8 1PZ 0.00000 0.00000 1.05068 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 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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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07112 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85081 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86254 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00947 3 1PY 0.99322 4 1PZ 1.05073 5 2 C 1S 1.10055 6 1PX 1.00965 7 1PY 0.99296 8 1PZ 1.05068 9 3 H 1S 0.86249 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98524 13 1PY 1.08811 14 1PZ 1.07118 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12398 18 1PX 0.98512 19 1PY 1.08814 20 1PZ 1.07112 21 9 H 1S 0.86534 22 10 H 1S 0.85081 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02272 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153839 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862490 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865336 7 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850791 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280340 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280320 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.862545 Mulliken charges: 1 1 C -0.153970 2 C -0.153839 3 H 0.137510 4 H 0.137499 5 C -0.268512 6 H 0.134664 7 H 0.149209 8 C -0.268363 9 H 0.134657 10 H 0.149194 11 C -0.280340 12 H 0.137448 13 H 0.143859 14 C -0.280320 15 H 0.143850 16 H 0.137455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016460 2 C -0.016340 5 C 0.015361 8 C 0.015487 11 C 0.000967 14 C 0.000985 APT charges: 1 1 C -0.194596 2 C -0.194155 3 H 0.154289 4 H 0.154251 5 C -0.219906 6 H 0.154930 7 H 0.122242 8 C -0.219579 9 H 0.154937 10 H 0.122206 11 C -0.303739 12 H 0.150685 13 H 0.135702 14 C -0.303757 15 H 0.135702 16 H 0.150713 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040307 2 C -0.039904 5 C 0.057266 8 C 0.057564 11 C -0.017352 14 C -0.017343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0008 Z= 0.1478 Tot= 0.5518 N-N= 1.440470440976D+02 E-N=-2.461440610424D+02 KE=-2.102705977125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075207 2 O -0.952668 -0.971435 3 O -0.926209 -0.941251 4 O -0.805973 -0.818332 5 O -0.751838 -0.777567 6 O -0.656495 -0.680201 7 O -0.619266 -0.613091 8 O -0.588253 -0.586486 9 O -0.530478 -0.499589 10 O -0.512345 -0.489806 11 O -0.501744 -0.505149 12 O -0.462290 -0.453822 13 O -0.461039 -0.480583 14 O -0.440227 -0.447718 15 O -0.429250 -0.457708 16 O -0.327544 -0.360854 17 O -0.325338 -0.354732 18 V 0.017313 -0.260076 19 V 0.030672 -0.254560 20 V 0.098256 -0.218330 21 V 0.184953 -0.168032 22 V 0.193651 -0.188140 23 V 0.209701 -0.151705 24 V 0.210099 -0.237064 25 V 0.216292 -0.211598 26 V 0.218226 -0.178890 27 V 0.224918 -0.243720 28 V 0.229010 -0.244546 29 V 0.234955 -0.245864 30 V 0.238254 -0.188998 31 V 0.239726 -0.207081 32 V 0.244456 -0.201744 33 V 0.244615 -0.228609 34 V 0.249274 -0.209642 Total kinetic energy from orbitals=-2.102705977125D+01 Exact polarizability: 62.755 0.012 67.156 6.716 -0.016 33.563 Approx polarizability: 52.471 0.015 60.150 7.645 -0.018 24.976 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4746 -3.2425 -0.9597 -0.1667 -0.0063 2.8555 Low frequencies --- 4.1282 145.1222 200.5437 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5145415 4.9009466 3.6306375 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4746 145.1221 200.5436 Red. masses -- 6.8338 2.0454 4.7270 Frc consts -- 3.6221 0.0254 0.1120 IR Inten -- 15.7324 0.5778 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 2 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 3 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 4 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 6 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 7 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 10 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 13 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 16 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3451 355.0890 406.8233 Red. masses -- 2.6569 2.7481 2.0294 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4121 0.6347 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 2 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 3 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 4 1 -0.33 0.04 0.21 -0.19 -0.10 0.10 0.39 0.01 -0.36 5 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 6 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 7 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 8 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 9 1 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 10 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 11 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 0.02 12 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 13 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 14 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 15 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 16 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4489 592.4145 661.9870 Red. masses -- 3.6326 2.3567 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5591 3.2317 5.9934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 4 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 5 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 6 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 7 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9235 796.7600 863.1568 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7656 0.0023 9.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 2 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 3 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 4 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 5 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 6 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 7 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9931 924.2054 927.0468 Red. masses -- 1.2695 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9144 26.7698 0.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 3 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 4 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 5 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 6 1 0.32 0.02 0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 7 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.7125 973.5371 1035.6235 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4589 2.0766 0.7612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 2 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 3 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 -0.03 -0.07 0.00 4 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 5 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 6 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.20 0.07 -0.27 7 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 8 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 9 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 10 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 11 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8548 1092.2825 1092.6756 Red. masses -- 1.4826 1.2164 1.3278 Frc consts -- 0.9591 0.8551 0.9340 IR Inten -- 10.1519 108.3317 5.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 2 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 3 1 0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 -0.07 -0.04 4 1 -0.04 -0.20 0.06 0.00 0.04 0.00 0.00 -0.09 0.04 5 6 -0.01 0.10 0.04 0.07 0.02 -0.05 0.05 0.03 -0.03 6 1 -0.39 0.05 -0.28 -0.30 -0.04 0.16 -0.27 -0.02 0.07 7 1 0.15 -0.31 0.10 -0.38 -0.07 0.13 -0.26 -0.12 0.13 8 6 0.01 0.10 -0.04 0.05 -0.01 -0.04 -0.07 0.04 0.04 9 1 0.39 0.05 0.28 -0.20 0.03 0.13 0.36 -0.04 -0.12 10 1 -0.15 -0.31 -0.10 -0.27 0.03 0.09 0.38 -0.14 -0.17 11 6 -0.03 0.00 0.01 0.06 0.01 -0.02 0.08 0.01 -0.02 12 1 0.13 0.01 -0.08 -0.34 -0.09 0.18 -0.21 -0.08 0.10 13 1 0.20 0.04 -0.05 -0.42 -0.08 0.12 -0.27 0.00 0.05 14 6 0.03 0.00 -0.01 0.03 -0.01 -0.02 -0.09 0.01 0.02 15 1 -0.20 0.04 0.05 -0.30 0.08 0.09 0.40 -0.03 -0.09 16 1 -0.13 0.02 0.08 -0.26 0.06 0.13 0.31 -0.10 -0.16 22 23 24 A A A Frequencies -- 1132.4237 1176.4867 1247.8595 Red. masses -- 1.4927 1.2989 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3244 3.2338 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 3 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 4 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 6 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 7 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 8 6 0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 9 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.1054 1306.1403 1324.1718 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1924 0.3237 23.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 4 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 7 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 8 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2475 1388.7456 1444.0449 Red. masses -- 1.1035 2.1706 3.9018 Frc consts -- 1.1471 2.4664 4.7938 IR Inten -- 9.6709 15.5278 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 2 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.22 0.04 3 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 4 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 5 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 6 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 7 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 8 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 9 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9447 1609.6922 2704.6652 Red. masses -- 8.9521 7.0479 1.0872 Frc consts -- 13.6030 10.7595 4.6858 IR Inten -- 1.6022 0.1677 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.35 -0.13 0.25 0.21 0.23 0.00 0.00 0.00 2 6 -0.14 0.35 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 3 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 4 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 5 6 0.12 -0.14 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 6 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 7 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 8 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 10 1 0.11 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6849 2711.7264 2735.7908 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4596 9.9994 86.9619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 4 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 5 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 7 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.05 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 10 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0721 2758.4278 2762.5813 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7203 4.7288 IR Inten -- 65.8271 90.7299 28.2258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 4 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 5 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 6 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 7 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 8 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 10 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7434 2771.6619 2774.1254 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1313 24.7176 140.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.33 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 4 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 5 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 6 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 7 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 10 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.18 11 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 0.04 0.11 0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25036 466.80643 734.91594 X 0.99964 0.00091 0.02685 Y -0.00091 1.00000 -0.00007 Z -0.02685 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11786 Rotational constants (GHZ): 4.39912 3.86614 2.45571 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.54 391.84 510.89 585.33 (Kelvin) 672.55 852.35 952.45 1025.74 1146.36 1241.89 1292.01 1329.72 1333.81 1373.62 1400.70 1490.03 1507.63 1571.55 1572.11 1629.30 1692.70 1795.39 1867.68 1879.24 1905.19 1911.05 1998.09 2077.66 2310.59 2315.99 3891.41 3897.19 3901.56 3936.19 3959.61 3968.76 3974.73 3976.41 3987.80 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128977D-45 -45.889486 -105.664447 Total V=0 0.356909D+14 13.552557 31.205915 Vib (Bot) 0.328593D-58 -58.483342 -134.662871 Vib (Bot) 1 0.139917D+01 0.145870 0.335877 Vib (Bot) 2 0.994067D+00 -0.002584 -0.005950 Vib (Bot) 3 0.708769D+00 -0.149495 -0.344226 Vib (Bot) 4 0.517862D+00 -0.285786 -0.658046 Vib (Bot) 5 0.435918D+00 -0.360595 -0.830300 Vib (Bot) 6 0.361614D+00 -0.441754 -1.017177 Vib (Bot) 7 0.254017D+00 -0.595137 -1.370353 Vib (V=0) 0.909288D+01 0.958701 2.207492 Vib (V=0) 1 0.198582D+01 0.297940 0.686033 Vib (V=0) 2 0.161273D+01 0.207562 0.477929 Vib (V=0) 3 0.136738D+01 0.135890 0.312899 Vib (V=0) 4 0.121985D+01 0.086306 0.198726 Vib (V=0) 5 0.116334D+01 0.065708 0.151298 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128058 11.807790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031478 0.000071054 0.000008784 2 6 -0.000003142 -0.000065654 -0.000001228 3 1 -0.000004809 0.000002753 0.000005235 4 1 -0.000001223 -0.000002013 0.000001077 5 6 -0.000013877 0.000004889 0.000001996 6 1 0.000002810 0.000001519 -0.000001533 7 1 -0.000000524 0.000002329 -0.000005422 8 6 -0.000018116 -0.000004328 -0.000006288 9 1 -0.000009385 0.000003881 -0.000000288 10 1 0.000008181 0.000004280 -0.000008951 11 6 0.000010162 0.000009975 -0.000002838 12 1 0.000000528 0.000001352 -0.000001960 13 1 0.000003480 0.000000484 0.000002433 14 6 -0.000003864 -0.000026555 0.000008282 15 1 -0.000003844 0.000001414 0.000002799 16 1 0.000002145 -0.000005380 -0.000002096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071054 RMS 0.000016146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061340 RMS 0.000008147 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10193 0.00172 0.00751 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04147 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06052 Eigenvalues --- 0.06091 0.06240 0.07164 0.08992 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40496 0.56159 Eigenvalues --- 0.56701 0.64390 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R1 D43 1 -0.59274 -0.59260 0.16019 -0.15729 0.15623 D39 D6 D12 R3 R5 1 -0.15617 -0.13973 0.13973 0.13640 0.13635 Angle between quadratic step and forces= 74.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022269 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66650 0.00006 0.00000 0.00011 0.00011 2.66661 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60743 -0.00002 0.00000 -0.00005 -0.00005 2.60738 R4 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R5 2.60736 -0.00001 0.00000 0.00002 0.00002 2.60738 R6 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99690 0.00000 0.00000 -0.00064 -0.00064 3.99626 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R11 3.99590 0.00001 0.00000 0.00036 0.00036 3.99626 R12 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 -0.00002 0.00000 0.00000 0.00000 2.61114 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A3 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A8 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A9 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 1.78147 0.00000 0.00000 -0.00012 -0.00012 1.78134 A12 1.52519 0.00000 0.00000 0.00018 0.00018 1.52537 A13 2.11122 -0.00001 0.00000 -0.00009 -0.00009 2.11113 A14 2.12506 0.00001 0.00000 0.00014 0.00014 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.78105 0.00001 0.00000 0.00029 0.00029 1.78134 A18 1.52576 -0.00001 0.00000 -0.00039 -0.00039 1.52537 A19 1.56385 0.00000 0.00000 0.00016 0.00016 1.56401 A20 1.57185 0.00000 0.00000 0.00023 0.00023 1.57209 A21 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91790 A22 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A23 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A24 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A25 1.91779 0.00001 0.00000 0.00011 0.00011 1.91790 A26 1.57236 -0.00001 0.00000 -0.00028 -0.00028 1.57209 A27 1.56394 0.00000 0.00000 0.00007 0.00007 1.56401 A28 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A29 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D2 2.96232 0.00000 0.00000 0.00030 0.00030 2.96261 D3 -2.96267 0.00000 0.00000 0.00005 0.00005 -2.96261 D4 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D5 2.97166 0.00000 0.00000 -0.00006 -0.00006 2.97159 D6 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D7 1.04108 -0.00001 0.00000 -0.00039 -0.00039 1.04069 D8 0.01241 0.00000 0.00000 -0.00022 -0.00022 0.01219 D9 2.73966 0.00000 0.00000 -0.00013 -0.00013 2.73953 D10 -1.91817 -0.00001 0.00000 -0.00055 -0.00055 -1.91871 D11 -2.97144 0.00000 0.00000 -0.00016 -0.00016 -2.97159 D12 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D13 -1.04047 0.00000 0.00000 -0.00021 -0.00021 -1.04069 D14 -0.01212 0.00000 0.00000 -0.00007 -0.00007 -0.01219 D15 -2.73969 0.00000 0.00000 0.00016 0.00016 -2.73953 D16 1.91884 0.00000 0.00000 -0.00013 -0.00013 1.91871 D17 3.05422 0.00000 0.00000 0.00022 0.00022 3.05445 D18 -1.23566 0.00000 0.00000 0.00017 0.00017 -1.23549 D19 0.90860 0.00000 0.00000 0.00023 0.00023 0.90882 D20 -1.04992 0.00000 0.00000 0.00021 0.00021 -1.04971 D21 0.94338 0.00000 0.00000 0.00016 0.00016 0.94354 D22 3.08764 0.00000 0.00000 0.00022 0.00022 3.08785 D23 0.92827 0.00000 0.00000 0.00026 0.00026 0.92854 D24 2.92157 0.00000 0.00000 0.00021 0.00021 2.92179 D25 -1.21736 0.00000 0.00000 0.00027 0.00027 -1.21709 D26 -0.90916 0.00000 0.00000 0.00033 0.00033 -0.90882 D27 1.23521 0.00000 0.00000 0.00028 0.00028 1.23549 D28 -3.05476 0.00000 0.00000 0.00031 0.00031 -3.05445 D29 -3.08818 0.00000 0.00000 0.00032 0.00032 -3.08785 D30 -0.94381 0.00000 0.00000 0.00027 0.00027 -0.94354 D31 1.04941 0.00000 0.00000 0.00030 0.00030 1.04971 D32 1.21667 0.00000 0.00000 0.00041 0.00041 1.21709 D33 -2.92215 0.00000 0.00000 0.00036 0.00036 -2.92179 D34 -0.92893 0.00000 0.00000 0.00039 0.00039 -0.92854 D35 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D36 -1.78845 0.00000 0.00000 -0.00002 -0.00002 -1.78847 D37 1.78055 0.00000 0.00000 -0.00012 -0.00012 1.78043 D38 -1.78003 0.00000 0.00000 -0.00040 -0.00040 -1.78043 D39 2.71443 0.00000 0.00000 -0.00014 -0.00014 2.71429 D40 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D41 1.78850 0.00000 0.00000 -0.00004 -0.00004 1.78847 D42 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D43 -2.71441 0.00000 0.00000 0.00012 0.00012 -2.71429 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.940974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1151 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3426 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7118 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.14 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7149 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.1395 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.7701 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9163 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3654 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.0705 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.3868 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9639 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7571 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9233 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3675 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0469 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.4196 -DE/DX = 0.0 ! ! A19 A(5,11,12) 89.6021 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.0606 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8913 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2074 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9044 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6516 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8811 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0897 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6069 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6479 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9032 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2031 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.012 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.7284 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.7484 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.008 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2634 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4767 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.6497 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.7108 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 156.9708 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.9028 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.2509 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.4707 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.6148 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.6945 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -156.9729 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.9416 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) 174.9942 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) -70.7983 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 52.0587 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -60.1561 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 54.0515 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 176.9085 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 53.1861 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 167.3937 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.7493 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) -52.0908 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 70.7723 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -175.0246 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -176.9394 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -54.0763 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 60.1268 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.7102 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.4266 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -53.2236 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0155 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.4707 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.0178 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.9883 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5254 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.014 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4738 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0125 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|HP814|01-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ts||0 ,1|C,-1.0621816256,0.9831013967,-0.2681190029|C,-1.3895686243,-0.38934 61051,-0.2845211875|H,-1.5145438622,1.6318322038,-1.0177198986|H,-2.08 21422496,-0.7468732615,-1.0460426875|C,-0.6939976197,-1.2891603416,0.4 966602407|H,-0.8320266593,-2.3552721115,0.374593602|H,-0.2980359335,-1 .0149066814,1.4695071089|C,-0.0396606617,1.4541619326,0.52961496|H,0.3 189815268,2.470293707,0.4326828859|H,0.1842455751,1.0086770833,1.49392 65598|C,1.2567441107,-1.005113784,-0.2697888136|H,1.6432785966,-1.6779 460616,0.4854066453|H,0.9664326919,-1.4927650078,-1.1925644282|C,1.577 0439033,0.3389126043,-0.2538164522|H,1.5429585271,0.9255966859,-1.1639 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000052,-0.00000233,0.00000542,0.00001812,0.00000433,0.00000629,0.00000 939,-0.00000388,0.00000029,-0.00000818,-0.00000428,0.00000895,-0.00001 016,-0.00000997,0.00000284,-0.00000053,-0.00000135,0.00000196,-0.00000 348,-0.00000048,-0.00000243,0.00000386,0.00002655,-0.00000828,0.000003 84,-0.00000141,-0.00000280,-0.00000215,0.00000538,0.00000210|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:22:35 2016.