Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8780. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28067 0.67347 0.29485 C 0.48368 1.41448 -0.51449 C -1.47689 0.72976 0.25324 C -1.52465 -0.62524 0.25225 C 0.36891 -1.43941 -0.51688 C 1.22388 -0.76607 0.29304 H 0.41299 2.48969 -0.41922 H -1.90895 1.32216 -0.54297 H -2.00237 -1.18423 -0.54219 H 0.21685 -2.50685 -0.42614 H 1.77569 -1.28241 1.07875 H 1.8707 1.14275 1.08249 H 0.07232 1.03779 -1.4449 H -0.00868 -1.02985 -1.44796 H -1.23462 1.2944 1.14488 H -1.32757 -1.20544 1.14527 Add virtual bond connecting atoms C2 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms H14 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3562 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4407 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2141 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0817 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3558 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3192 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.3136 calculate D2E/DX2 analytically ! ! R14 R(4,16) 1.083 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3566 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.082 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.085 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.1954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4696 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.9277 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 116.8926 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.3065 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.933 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 123.021 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 102.6497 calculate D2E/DX2 analytically ! ! A8 A(7,2,13) 113.3231 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.877 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 85.9362 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 85.764 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 122.1658 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 98.9589 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 121.9791 calculate D2E/DX2 analytically ! ! A15 A(8,3,15) 114.1818 calculate D2E/DX2 analytically ! ! A16 A(13,3,15) 112.5944 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 109.864 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 122.1508 calculate D2E/DX2 analytically ! ! A19 A(3,4,14) 98.7568 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 121.8952 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 86.1107 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.1805 calculate D2E/DX2 analytically ! ! A23 A(9,4,14) 70.0951 calculate D2E/DX2 analytically ! ! A24 A(9,4,16) 114.1296 calculate D2E/DX2 analytically ! ! A25 A(14,4,16) 113.1431 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 98.6291 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 102.4044 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 121.8809 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 122.9771 calculate D2E/DX2 analytically ! ! A30 A(10,5,14) 113.2936 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.4365 calculate D2E/DX2 analytically ! ! A32 A(1,6,11) 116.899 calculate D2E/DX2 analytically ! ! A33 A(5,6,11) 120.9448 calculate D2E/DX2 analytically ! ! A34 A(2,13,8) 86.84 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.2407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 170.8362 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -25.1244 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -109.803 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 0.7925 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 164.8319 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1176 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) -170.4828 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 170.3098 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,11) -0.0555 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -51.9127 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -174.7215 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 70.6298 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -177.4055 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) 59.7858 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,15) -54.8629 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,8) 117.4544 calculate D2E/DX2 analytically ! ! D18 D(7,2,13,8) -77.2675 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.1522 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -98.3098 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -26.3721 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) 97.9776 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 97.8003 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) -0.3573 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,14) 71.5804 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,16) -164.0699 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 26.0433 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,9) -72.1144 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,14) -0.1767 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 124.1731 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) -97.8031 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,9) 164.0393 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -124.023 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,16) 0.3267 calculate D2E/DX2 analytically ! ! D35 D(8,3,13,2) 122.7001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 52.22 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,10) 177.6951 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,6) 175.078 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,10) -59.4469 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -70.3904 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,10) 55.0847 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -60.5654 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,11) 109.4124 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,1) -171.0685 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,11) -1.0907 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,1) 25.4555 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,11) -164.5667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.280669 0.673468 0.294846 2 6 0 0.483679 1.414483 -0.514494 3 6 0 -1.476893 0.729757 0.253244 4 6 0 -1.524647 -0.625239 0.252245 5 6 0 0.368914 -1.439407 -0.516882 6 6 0 1.223881 -0.766066 0.293042 7 1 0 0.412991 2.489693 -0.419217 8 1 0 -1.908952 1.322163 -0.542967 9 1 0 -2.002368 -1.184227 -0.542187 10 1 0 0.216854 -2.506851 -0.426139 11 1 0 1.775686 -1.282408 1.078748 12 1 0 1.870702 1.142751 1.082489 13 1 0 0.072323 1.037793 -1.444904 14 1 0 -0.008675 -1.029851 -1.447962 15 1 0 -1.234615 1.294396 1.144876 16 1 0 -1.327566 -1.205436 1.145266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356218 0.000000 3 C 2.758450 2.214072 0.000000 4 C 3.091642 2.963398 1.355838 0.000000 5 C 2.440172 2.856198 2.950486 2.200000 0.000000 6 C 1.440655 2.440247 3.087596 2.752436 1.356589 7 H 2.135749 1.081735 2.668565 3.729357 3.930561 8 H 3.361014 2.394581 1.082392 2.138323 3.579891 9 H 3.863934 3.596455 2.138263 1.082500 2.385107 10 H 3.430153 3.931394 3.715639 2.652074 1.082032 11 H 2.164485 3.388351 3.912740 3.465137 2.133001 12 H 1.090297 2.132610 3.473414 3.917077 3.388347 13 H 2.149317 1.084791 2.319194 2.862919 2.661900 14 H 2.757006 2.662432 2.854117 2.313566 1.084997 15 H 2.726675 2.391749 1.082831 2.136798 3.578606 16 H 3.325114 3.591572 2.136112 1.083031 2.386529 6 7 8 9 10 6 C 0.000000 7 H 3.429989 0.000000 8 H 3.856715 2.601895 0.000000 9 H 3.358742 4.398496 2.508130 0.000000 10 H 2.135804 5.000397 4.381101 2.586068 0.000000 11 H 1.090152 4.281306 4.794821 4.112270 2.488755 12 H 2.164529 2.488834 4.118262 4.801570 4.281444 13 H 2.756891 1.810001 2.195406 3.171216 3.690972 14 H 2.149389 3.690977 3.156270 2.195239 1.810115 15 H 3.318935 2.567046 1.817778 3.095028 4.361689 16 H 2.725658 4.373914 3.094656 1.817500 2.558951 11 12 13 14 15 11 H 0.000000 12 H 2.427022 0.000000 13 H 3.828002 3.103691 0.000000 14 H 3.103545 3.828242 2.069232 0.000000 15 H 3.963105 3.109643 2.912197 3.691593 0.000000 16 H 3.104919 3.968229 3.701452 2.914641 2.501560 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 1.280670 -0.673466 -0.294846 2 6 0 0.483682 -1.414482 0.514494 3 6 0 -1.476892 -0.729760 -0.253244 4 6 0 -1.524648 0.625236 -0.252245 5 6 0 0.368911 1.439408 0.516882 6 6 0 1.223880 0.766068 -0.293042 7 1 0 0.412996 -2.489692 0.419217 8 1 0 -1.908949 -1.322167 0.542967 9 1 0 -2.002370 1.184223 0.542187 10 1 0 0.216849 2.506851 0.426139 11 1 0 1.775684 1.282411 -1.078748 12 1 0 1.870704 -1.142747 -1.082489 13 1 0 0.072325 -1.037793 1.444904 14 1 0 -0.008677 1.029851 1.447962 15 1 0 -1.234612 -1.294398 -1.144876 16 1 0 -1.327568 1.205433 -1.145266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3363600 3.7651548 2.3994560 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.420116175345 -1.272665525477 -0.557177821648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.914026003359 -2.672983795325 0.972253126742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.790920597141 -1.379046213523 -0.478561435067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.881167440430 1.181524966293 -0.476673598661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.697141344354 2.720086306285 0.976765792747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.312797242861 1.447659289748 -0.553768755704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.780448900183 -4.704836484280 0.792205689979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.607391654917 -2.498532863168 1.026059298924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.783931303929 2.237857483863 1.024585312540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.409785758746 4.737262582903 0.805286374271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.355555719052 2.423406240453 -2.038537916669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.535118638430 -2.159479757337 -2.045607382132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.136674468729 -1.961144334218 2.730473218040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.016396987004 1.946136275469 2.736252000554 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.333079503272 -2.446058418208 -2.163501726385 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 -2.508740406102 2.277939106512 -2.164238719576 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 143.6071846075 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) = 0.108146302540 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.40D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.48D-05 Max=6.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.75D-07 Max=3.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.20D-08 Max=8.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=9.56D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05868 -0.95798 -0.93351 -0.80522 -0.75251 Alpha occ. eigenvalues -- -0.66041 -0.62075 -0.58876 -0.53682 -0.51517 Alpha occ. eigenvalues -- -0.50771 -0.46085 -0.45516 -0.43928 -0.42898 Alpha occ. eigenvalues -- -0.33590 -0.33336 Alpha virt. eigenvalues -- 0.01641 0.03824 0.09235 0.17659 0.19504 Alpha virt. eigenvalues -- 0.20992 0.21537 0.21697 0.21985 0.22174 Alpha virt. eigenvalues -- 0.22883 0.23606 0.23719 0.23873 0.24637 Alpha virt. eigenvalues -- 0.24643 0.24901 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05868 -0.95798 -0.93351 -0.80522 -0.75251 1 1 C 1S 0.41796 -0.29867 -0.29709 -0.27842 -0.17487 2 1PX -0.08999 -0.00663 0.07518 -0.13976 -0.02475 3 1PY 0.05485 -0.05398 0.21164 -0.21099 0.10889 4 1PZ 0.06373 -0.01814 -0.07026 0.18337 -0.00459 5 2 C 1S 0.35086 -0.11568 -0.46946 0.36211 -0.02792 6 1PX 0.03658 -0.10670 -0.05726 -0.06676 -0.15254 7 1PY 0.10161 -0.04675 0.00022 -0.08916 -0.03138 8 1PZ -0.06141 0.04287 0.06593 0.12185 0.06243 9 3 C 1S 0.27512 0.51123 -0.11194 -0.11891 0.40907 10 1PX 0.04125 -0.04094 -0.02999 0.04832 -0.01270 11 1PY 0.06728 0.15277 0.07154 -0.07493 -0.28922 12 1PZ 0.01229 -0.00225 -0.00869 0.05658 0.00180 13 4 C 1S 0.27645 0.51486 0.09332 -0.11445 -0.40905 14 1PX 0.04627 -0.02971 0.02684 0.04310 0.03496 15 1PY -0.06331 -0.15268 0.07967 0.08129 -0.28742 16 1PZ 0.01237 -0.00231 0.00942 0.05725 -0.00128 17 5 C 1S 0.35332 -0.09933 0.47185 0.36083 0.03152 18 1PX 0.04417 -0.10969 0.06056 -0.07443 0.15513 19 1PY -0.09817 0.03802 0.00459 0.08357 -0.02014 20 1PZ -0.06178 0.04041 -0.06670 0.12295 -0.05992 21 6 C 1S 0.41884 -0.28908 0.30454 -0.28037 0.17238 22 1PX -0.08604 -0.01414 -0.09104 -0.15589 0.01381 23 1PY -0.06131 0.05986 0.20343 0.19755 0.11177 24 1PZ 0.06376 -0.01569 0.07088 0.18355 0.00820 25 7 H 1S 0.12070 -0.02806 -0.22083 0.21530 0.01398 26 8 H 1S 0.11365 0.20561 -0.07568 -0.01049 0.29331 27 9 H 1S 0.11436 0.20826 0.06828 -0.00743 -0.29320 28 10 H 1S 0.12188 -0.02039 0.22151 0.21489 -0.01301 29 11 H 1S 0.13906 -0.11688 0.13827 -0.19458 0.11034 30 12 H 1S 0.13871 -0.12109 -0.13505 -0.19348 -0.11318 31 13 H 1S 0.16314 -0.01310 -0.17157 0.23419 0.05108 32 14 H 1S 0.16416 -0.00700 0.17129 0.23417 -0.04740 33 15 H 1S 0.11873 0.19240 -0.07861 -0.05207 0.27567 34 16 H 1S 0.11940 0.19512 0.07141 -0.04955 -0.27563 6 7 8 9 10 O O O O O Eigenvalues -- -0.66041 -0.62075 -0.58876 -0.53682 -0.51517 1 1 C 1S -0.27857 -0.00345 0.02303 -0.01604 -0.01684 2 1PX -0.07642 0.13698 0.19160 0.14871 0.14717 3 1PY 0.15320 -0.29972 0.04663 0.28828 -0.00228 4 1PZ 0.12035 -0.23061 -0.14266 -0.18623 -0.06757 5 2 C 1S 0.24338 0.06071 -0.00724 -0.00390 0.03237 6 1PX -0.15324 0.04088 -0.07902 -0.25457 -0.01423 7 1PY -0.12863 -0.34939 -0.10536 -0.05793 -0.08055 8 1PZ 0.25103 -0.15502 0.14777 0.28926 0.15976 9 3 C 1S -0.14467 0.01711 -0.00427 -0.02416 0.01087 10 1PX 0.01948 -0.00128 -0.18726 0.13198 0.06787 11 1PY 0.10008 -0.07430 -0.05085 -0.20685 0.56297 12 1PZ 0.03975 -0.13465 0.43593 -0.21024 -0.04686 13 4 C 1S 0.14546 0.01400 -0.00417 -0.02432 0.01205 14 1PX -0.02725 -0.00599 -0.19082 0.11644 0.10874 15 1PY 0.09761 0.07228 0.03703 0.21577 -0.55646 16 1PZ -0.04413 -0.13438 0.43623 -0.20891 -0.04422 17 5 C 1S -0.24288 0.06232 -0.00888 -0.00390 0.03645 18 1PX 0.16227 0.01309 -0.08658 -0.25861 -0.01328 19 1PY -0.11343 0.35321 0.09781 0.03983 0.04171 20 1PZ -0.25304 -0.15258 0.14759 0.28847 0.16790 21 6 C 1S 0.27865 -0.00492 0.02493 -0.01700 -0.01268 22 1PX 0.06423 0.11270 0.19603 0.17159 0.13515 23 1PY 0.16064 0.30943 -0.02994 -0.27542 0.01259 24 1PZ -0.12128 -0.22882 -0.14384 -0.18726 -0.05077 25 7 H 1S 0.19372 0.26271 0.06293 0.04053 0.06062 26 8 H 1S -0.07879 -0.02732 0.28160 -0.05978 -0.26219 27 9 H 1S 0.07704 -0.02915 0.28190 -0.05929 -0.26030 28 10 H 1S -0.19196 0.26434 0.06174 0.04253 0.03467 29 11 H 1S 0.25594 0.23821 0.14104 0.06110 0.07710 30 12 H 1S -0.25476 0.23976 0.13875 0.06135 0.08826 31 13 H 1S 0.24275 -0.15301 0.10057 0.23224 0.10178 32 14 H 1S -0.24404 -0.15184 0.09972 0.23093 0.11584 33 15 H 1S -0.12153 0.11319 -0.24474 0.20177 -0.17429 34 16 H 1S 0.12395 0.11120 -0.24495 0.20075 -0.17588 11 12 13 14 15 O O O O O Eigenvalues -- -0.50771 -0.46085 -0.45516 -0.43928 -0.42898 1 1 C 1S 0.05555 -0.07471 0.02280 0.05059 0.02047 2 1PX -0.15231 -0.23988 0.33318 -0.00964 0.11160 3 1PY 0.00343 0.00812 -0.11305 0.41712 0.01173 4 1PZ 0.22396 0.21783 0.27679 0.16795 -0.12699 5 2 C 1S 0.05225 0.04275 -0.00075 0.00683 -0.00136 6 1PX 0.06170 0.13202 0.30048 0.05802 -0.11258 7 1PY 0.48606 -0.05482 0.03135 -0.32156 0.06858 8 1PZ 0.09023 -0.30799 0.24362 -0.05851 0.20102 9 3 C 1S 0.01517 0.00503 0.02031 0.00655 -0.00393 10 1PX 0.00605 0.09031 -0.30028 -0.14833 0.16866 11 1PY 0.02063 -0.00327 -0.06796 0.05833 0.01011 12 1PZ 0.03217 -0.24562 -0.18128 -0.03348 -0.39554 13 4 C 1S -0.01406 -0.00449 0.02029 0.00566 0.00406 14 1PX -0.00120 -0.09752 -0.30410 -0.14521 -0.16969 15 1PY -0.02329 -0.00747 0.04698 -0.06896 -0.00333 16 1PZ -0.03579 0.23973 -0.18865 -0.03137 0.39575 17 5 C 1S -0.04968 -0.04296 0.00025 0.00696 0.00129 18 1PX -0.09760 -0.11995 0.30807 0.03561 0.10753 19 1PY 0.48399 -0.06563 -0.00889 0.32673 0.07494 20 1PZ -0.07616 0.31264 0.23891 -0.05851 -0.20058 21 6 C 1S -0.05649 0.07552 0.02165 0.05028 -0.02060 22 1PX 0.16383 0.24581 0.31688 0.02245 -0.11268 23 1PY 0.01914 0.03013 0.13780 -0.41697 0.00676 24 1PZ -0.22514 -0.21004 0.28535 0.16940 0.12625 25 7 H 1S -0.33915 0.08260 -0.05805 0.27124 -0.06480 26 8 H 1S 0.01337 -0.17916 0.02623 0.00141 -0.30154 27 9 H 1S -0.03298 0.17957 0.02279 0.00336 0.30157 28 10 H 1S 0.34205 -0.08359 -0.05744 0.27242 0.06242 29 11 H 1S 0.15554 0.27909 0.03126 -0.23019 -0.13964 30 12 H 1S -0.14958 -0.27913 0.03926 -0.22826 0.14154 31 13 H 1S 0.16954 -0.23022 0.07462 -0.17272 0.16769 32 14 H 1S -0.16187 0.23090 0.07128 -0.17420 -0.16692 33 15 H 1S -0.02749 0.18470 0.08426 -0.02496 0.29169 34 16 H 1S 0.01362 -0.18122 0.09062 -0.02673 -0.29245 16 17 18 19 20 O O V V V Eigenvalues -- -0.33590 -0.33336 0.01641 0.03824 0.09235 1 1 C 1S 0.00541 0.00125 -0.00549 -0.01554 -0.05044 2 1PX 0.36070 -0.17400 -0.28336 -0.31063 -0.33120 3 1PY -0.00192 0.02363 0.03619 -0.00877 -0.01328 4 1PZ 0.31214 -0.18957 -0.23645 -0.24586 -0.29533 5 2 C 1S -0.06002 0.02615 -0.05402 0.01230 -0.03358 6 1PX 0.23341 -0.42062 0.47515 0.09266 0.34348 7 1PY -0.09017 0.09687 -0.10025 -0.00702 -0.06755 8 1PZ 0.08021 -0.27369 0.29996 0.06822 0.19242 9 3 C 1S 0.06966 -0.02008 0.02823 -0.04470 0.04040 10 1PX 0.46555 0.28738 0.15247 -0.53225 0.33697 11 1PY -0.07134 0.01741 -0.02246 0.02833 -0.02300 12 1PZ 0.16764 0.13893 0.06399 -0.20976 0.13809 13 4 C 1S 0.04869 0.05583 0.02620 0.04799 -0.04216 14 1PX 0.53926 0.01348 0.12057 0.53440 -0.33743 15 1PY 0.08951 0.05425 0.03010 0.06897 -0.04806 16 1PZ 0.21621 -0.02263 0.05229 0.21232 -0.13954 17 5 C 1S -0.03646 -0.05644 -0.05479 -0.01476 0.03509 18 1PX -0.03799 0.46493 0.46734 -0.06784 -0.34198 19 1PY 0.01897 0.16524 0.13588 -0.00716 -0.09466 20 1PZ -0.08414 0.27107 0.30163 -0.05223 -0.19506 21 6 C 1S 0.00545 0.00190 -0.00583 0.01540 0.05075 22 1PX 0.20771 0.33901 -0.29119 0.29681 0.33186 23 1PY 0.00433 0.04791 -0.05848 0.01235 0.01262 24 1PZ 0.15826 0.32900 -0.24598 0.23473 0.29725 25 7 H 1S 0.02744 -0.02507 0.00559 -0.00049 -0.01800 26 8 H 1S 0.02510 -0.02485 0.03686 0.03473 0.00324 27 9 H 1S 0.00733 0.03538 0.03949 -0.03395 -0.00387 28 10 H 1S 0.00822 0.03549 0.00618 -0.00041 0.01810 29 11 H 1S -0.00212 -0.04383 -0.02447 -0.00825 -0.00410 30 12 H 1S -0.02602 0.03605 -0.02485 0.00701 0.00474 31 13 H 1S -0.08800 -0.01039 0.01195 0.05679 0.01304 32 14 H 1S -0.08062 -0.03930 0.01507 -0.05726 -0.01298 33 15 H 1S 0.04606 -0.05335 0.03109 0.02606 0.00177 34 16 H 1S 0.00824 0.07013 0.03300 -0.02533 -0.00220 21 22 23 24 25 V V V V V Eigenvalues -- 0.17659 0.19504 0.20992 0.21537 0.21697 1 1 C 1S 0.21022 0.01947 0.03514 0.02833 -0.24101 2 1PX -0.00319 -0.26811 -0.00953 0.02724 0.10180 3 1PY 0.58219 -0.04153 -0.02440 -0.01311 0.15257 4 1PZ -0.02446 0.29618 0.01190 -0.01610 -0.11121 5 2 C 1S 0.01346 -0.10064 -0.02914 -0.04942 0.13515 6 1PX 0.08060 -0.19936 -0.01052 0.01347 0.10248 7 1PY 0.19127 -0.04093 -0.05316 -0.00667 0.43046 8 1PZ 0.00379 0.30485 -0.01244 -0.04119 0.01194 9 3 C 1S 0.00520 0.00831 -0.02378 0.11308 0.01881 10 1PX -0.00080 0.00524 0.16370 0.03802 0.00985 11 1PY 0.00672 -0.00597 0.02956 0.60478 -0.01203 12 1PZ 0.00099 -0.00401 -0.39683 0.01341 -0.05448 13 4 C 1S -0.00498 0.00810 -0.02564 -0.11068 0.01735 14 1PX 0.00016 0.00512 0.16672 -0.08324 0.00755 15 1PY 0.00687 0.00604 -0.01322 0.60213 0.02139 16 1PZ -0.00073 -0.00424 -0.40001 -0.01015 -0.05553 17 5 C 1S -0.01362 -0.10145 -0.02922 0.04968 0.13828 18 1PX -0.09609 -0.20275 -0.01559 -0.01489 0.13804 19 1PY 0.18589 0.02393 0.05258 -0.00097 -0.42573 20 1PZ -0.00237 0.30686 -0.01113 0.04211 0.01017 21 6 C 1S -0.20941 0.02148 0.03586 -0.02494 -0.24882 22 1PX -0.04376 -0.27215 -0.01210 -0.02767 0.11539 23 1PY 0.58093 0.01891 0.02374 -0.01349 -0.14059 24 1PZ 0.02663 0.29579 0.01261 0.01717 -0.11247 25 7 H 1S 0.24089 0.06698 -0.03199 0.02477 0.31764 26 8 H 1S 0.00356 0.00162 0.41114 0.23013 0.03843 27 9 H 1S -0.00410 0.00187 0.41279 -0.23555 0.03548 28 10 H 1S -0.24200 0.06815 -0.03242 -0.03163 0.31917 29 11 H 1S -0.08255 0.35168 -0.02067 0.05462 0.11342 30 12 H 1S 0.08277 0.35237 -0.02083 -0.05630 0.11010 31 13 H 1S -0.08559 -0.25195 0.04110 0.07496 -0.22836 32 14 H 1S 0.08536 -0.25329 0.04024 -0.07343 -0.23096 33 15 H 1S -0.00002 -0.01426 -0.36429 0.22188 -0.07251 34 16 H 1S 0.00009 -0.01398 -0.36762 -0.22106 -0.07643 26 27 28 29 30 V V V V V Eigenvalues -- 0.21985 0.22174 0.22883 0.23606 0.23719 1 1 C 1S 0.32984 -0.35281 -0.02400 -0.10011 -0.05698 2 1PX -0.23755 -0.11679 0.07584 0.08238 -0.03369 3 1PY -0.10531 -0.03674 0.04210 -0.25122 -0.01906 4 1PZ 0.19743 0.16731 -0.10113 -0.10779 0.05449 5 2 C 1S -0.19658 0.14433 0.41468 -0.20311 -0.06262 6 1PX -0.24865 -0.02342 -0.04950 0.02776 0.00269 7 1PY -0.09589 0.15230 -0.10221 0.37029 0.04733 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0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11725 17 5 C 1S 0.00000 1.12341 18 1PX 0.00000 0.00000 0.99513 19 1PY 0.00000 0.00000 0.00000 1.09536 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06788 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10231 22 1PX 0.00000 1.00458 23 1PY 0.00000 0.00000 0.99040 24 1PZ 0.00000 0.00000 0.00000 1.04528 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86171 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86156 27 9 H 1S 0.00000 0.86154 28 10 H 1S 0.00000 0.00000 0.86190 29 11 H 1S 0.00000 0.00000 0.00000 0.86290 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86305 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.84708 32 14 H 1S 0.00000 0.84715 33 15 H 1S 0.00000 0.00000 0.85442 34 16 H 1S 0.00000 0.00000 0.00000 0.85457 Gross orbital populations: 1 1 1 C 1S 1.10226 2 1PX 1.00742 3 1PY 0.98643 4 1PZ 1.04432 5 2 C 1S 1.12341 6 1PX 0.99819 7 1PY 1.09373 8 1PZ 1.06860 9 3 C 1S 1.11797 10 1PX 1.02476 11 1PY 1.02809 12 1PZ 1.11756 13 4 C 1S 1.11782 14 1PX 1.02449 15 1PY 1.02747 16 1PZ 1.11725 17 5 C 1S 1.12341 18 1PX 0.99513 19 1PY 1.09536 20 1PZ 1.06788 21 6 C 1S 1.10231 22 1PX 1.00458 23 1PY 0.99040 24 1PZ 1.04528 25 7 H 1S 0.86171 26 8 H 1S 0.86156 27 9 H 1S 0.86154 28 10 H 1S 0.86190 29 11 H 1S 0.86290 30 12 H 1S 0.86305 31 13 H 1S 0.84708 32 14 H 1S 0.84715 33 15 H 1S 0.85442 34 16 H 1S 0.85457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142575 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861712 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861536 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863047 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.847083 0.000000 0.000000 0.000000 14 H 0.000000 0.847145 0.000000 0.000000 15 H 0.000000 0.000000 0.854421 0.000000 16 H 0.000000 0.000000 0.000000 0.854566 Mulliken charges: 1 1 C -0.140429 2 C -0.283939 3 C -0.288369 4 C -0.287041 5 C -0.281778 6 C -0.142575 7 H 0.138288 8 H 0.138436 9 H 0.138464 10 H 0.138101 11 H 0.137104 12 H 0.136953 13 H 0.152917 14 H 0.152855 15 H 0.145579 16 H 0.145434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003477 2 C 0.007265 3 C -0.004353 4 C -0.003142 5 C 0.009178 6 C -0.005471 APT charges: 1 1 C -0.140429 2 C -0.283939 3 C -0.288369 4 C -0.287041 5 C -0.281778 6 C -0.142575 7 H 0.138288 8 H 0.138436 9 H 0.138464 10 H 0.138101 11 H 0.137104 12 H 0.136953 13 H 0.152917 14 H 0.152855 15 H 0.145579 16 H 0.145434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003477 2 C 0.007265 3 C -0.004353 4 C -0.003142 5 C 0.009178 6 C -0.005471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3109 Y= -0.0022 Z= 0.1309 Tot= 0.3374 N-N= 1.436071846075D+02 E-N=-2.451919690908D+02 KE=-2.102400411064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058679 -1.073617 2 O -0.957981 -0.974695 3 O -0.933506 -0.943657 4 O -0.805220 -0.816455 5 O -0.752508 -0.778622 6 O -0.660412 -0.681579 7 O -0.620746 -0.612279 8 O -0.588764 -0.586181 9 O -0.536825 -0.502264 10 O -0.515170 -0.490776 11 O -0.507706 -0.505191 12 O -0.460852 -0.479620 13 O -0.455161 -0.447277 14 O -0.439279 -0.446986 15 O -0.428976 -0.459675 16 O -0.335903 -0.355956 17 O -0.333363 -0.357172 18 V 0.016412 -0.262598 19 V 0.038238 -0.252189 20 V 0.092353 -0.219810 21 V 0.176591 -0.175799 22 V 0.195039 -0.201253 23 V 0.209917 -0.237612 24 V 0.215369 -0.161203 25 V 0.216974 -0.197049 26 V 0.219846 -0.165455 27 V 0.221740 -0.241759 28 V 0.228831 -0.244862 29 V 0.236058 -0.196233 30 V 0.237195 -0.235183 31 V 0.238727 -0.203256 32 V 0.246368 -0.207181 33 V 0.246427 -0.220252 34 V 0.249011 -0.209117 Total kinetic energy from orbitals=-2.102400411064D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.409 -0.566 56.789 -12.610 -0.502 26.002 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 0.000006225 0.000031858 0.000018746 2 6 0.017978692 0.006185523 -0.006976852 3 6 -0.017953371 -0.006273138 0.006933815 4 6 -0.018061119 0.007823918 0.007414076 5 6 0.018083136 -0.007823397 -0.007339857 6 6 0.000062009 0.000048153 0.000024019 7 1 -0.000006757 0.000030590 -0.000060674 8 1 0.000016020 0.000010093 0.000051377 9 1 -0.000044516 0.000002408 -0.000041179 10 1 -0.000014564 0.000004776 -0.000030484 11 1 -0.000018220 -0.000005364 0.000012783 12 1 -0.000013882 -0.000024241 -0.000009064 13 1 -0.000030332 0.000047971 0.000000023 14 1 0.000009774 -0.000016339 -0.000042169 15 1 -0.000036099 -0.000024957 0.000000954 16 1 0.000023005 -0.000017854 0.000044484 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083136 RMS 0.005958924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017100407 RMS 0.002573316 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01578 0.00168 0.00601 0.00846 0.01037 Eigenvalues --- 0.01170 0.01309 0.01495 0.01625 0.01871 Eigenvalues --- 0.02107 0.02288 0.02541 0.02644 0.03104 Eigenvalues --- 0.03398 0.04022 0.04267 0.04504 0.05447 Eigenvalues --- 0.05853 0.06010 0.06613 0.08069 0.09134 Eigenvalues --- 0.10755 0.10975 0.12139 0.21819 0.22681 Eigenvalues --- 0.25045 0.26084 0.26437 0.27084 0.27243 Eigenvalues --- 0.27340 0.27685 0.27919 0.40328 0.60529 Eigenvalues --- 0.61964 0.69696 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D3 D47 1 -0.52496 -0.48836 0.24834 -0.21858 0.19432 D26 D32 D6 A34 D17 1 0.18424 -0.18037 -0.16896 -0.15649 0.13775 RFO step: Lambda0=1.448039870D-02 Lambda=-4.02901596D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.02610439 RMS(Int)= 0.00146940 Iteration 2 RMS(Cart)= 0.00113776 RMS(Int)= 0.00086841 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00086841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56288 0.00073 0.00000 0.02309 0.02317 2.58605 R2 2.72244 0.00111 0.00000 -0.03146 -0.03124 2.69120 R3 2.06036 -0.00002 0.00000 -0.00112 -0.00112 2.05925 R4 4.18399 0.01493 0.00000 -0.15963 -0.15998 4.02401 R5 2.04418 0.00003 0.00000 0.00131 0.00131 2.04550 R6 2.04996 0.00000 0.00000 0.00002 0.00062 2.05058 R7 2.56216 -0.00113 0.00000 0.02691 0.02669 2.58886 R8 2.04542 -0.00125 0.00000 -0.00008 0.00003 2.04546 R9 4.38264 0.00369 0.00000 -0.01401 -0.01403 4.36862 R10 2.04625 -0.00002 0.00000 0.00116 0.00116 2.04741 R11 4.15740 0.01710 0.00000 -0.15007 -0.14999 4.00741 R12 2.04563 0.00005 0.00000 0.00086 0.00086 2.04649 R13 4.37201 0.00360 0.00000 -0.00343 -0.00371 4.36829 R14 2.04663 0.00005 0.00000 0.00114 0.00114 2.04777 R15 2.56358 0.00049 0.00000 0.02304 0.02318 2.58676 R16 2.04474 -0.00001 0.00000 0.00133 0.00133 2.04608 R17 2.05035 -0.00078 0.00000 -0.00003 0.00042 2.05076 R18 2.06009 0.00000 0.00000 -0.00109 -0.00109 2.05900 R19 4.14872 0.00188 0.00000 0.06980 0.06965 4.21837 A1 2.12005 0.00025 0.00000 -0.01298 -0.01357 2.10648 A2 2.11059 -0.00012 0.00000 -0.00733 -0.00718 2.10341 A3 2.04016 -0.00004 0.00000 0.01658 0.01672 2.05688 A4 1.71577 0.00321 0.00000 0.03508 0.03541 1.75119 A5 2.12813 -0.00022 0.00000 -0.01305 -0.01346 2.11467 A6 2.14712 0.00042 0.00000 -0.00991 -0.01303 2.13410 A7 1.79157 -0.00004 0.00000 -0.01368 -0.01393 1.77765 A8 1.97786 0.00015 0.00000 0.00016 -0.00085 1.97701 A9 1.91772 -0.00047 0.00000 0.00236 0.00218 1.91990 A10 1.49987 -0.00099 0.00000 0.04542 0.04556 1.54543 A11 1.49686 0.00074 0.00000 0.06211 0.06306 1.55993 A12 2.13220 0.00122 0.00000 -0.01114 -0.01203 2.12017 A13 1.72716 0.00044 0.00000 -0.00095 -0.00019 1.72697 A14 2.12894 -0.00076 0.00000 -0.01701 -0.01912 2.10981 A15 1.99285 -0.00029 0.00000 0.00051 -0.00323 1.98962 A16 1.96514 -0.00012 0.00000 0.06763 0.06754 2.03268 A17 1.91749 -0.00147 0.00000 0.00121 0.00084 1.91833 A18 2.13193 0.00074 0.00000 -0.01302 -0.01453 2.11741 A19 1.72363 -0.00009 0.00000 -0.00247 -0.00140 1.72223 A20 2.12747 -0.00067 0.00000 -0.01710 -0.01931 2.10816 A21 1.50291 0.00028 0.00000 0.04860 0.04917 1.55208 A22 1.50413 0.00102 0.00000 0.06470 0.06575 1.56988 A23 1.22339 0.00038 0.00000 0.04488 0.04475 1.26814 A24 1.99194 0.00001 0.00000 0.00011 -0.00352 1.98842 A25 1.97472 -0.00015 0.00000 0.06905 0.06888 2.04360 A26 1.72140 0.00326 0.00000 0.03175 0.03200 1.75340 A27 1.78729 -0.00032 0.00000 -0.01362 -0.01373 1.77356 A28 2.12722 -0.00002 0.00000 -0.01200 -0.01238 2.11484 A29 2.14636 0.00095 0.00000 -0.00884 -0.01088 2.13548 A30 1.97735 -0.00027 0.00000 -0.00213 -0.00398 1.97337 A31 2.11947 -0.00006 0.00000 -0.01308 -0.01361 2.10586 A32 2.04027 0.00013 0.00000 0.01675 0.01688 2.05715 A33 2.11089 0.00001 0.00000 -0.00747 -0.00734 2.10354 A34 1.51564 0.00495 0.00000 -0.06346 -0.06307 1.45258 D1 1.05140 -0.00118 0.00000 -0.02244 -0.02191 1.02949 D2 2.98165 0.00099 0.00000 -0.01923 -0.01926 2.96240 D3 -0.43850 0.00262 0.00000 -0.12275 -0.12235 -0.56086 D4 -1.91642 -0.00181 0.00000 0.00195 0.00217 -1.91425 D5 0.01383 0.00036 0.00000 0.00516 0.00482 0.01865 D6 2.87686 0.00199 0.00000 -0.09836 -0.09827 2.77859 D7 -0.00205 -0.00007 0.00000 0.00203 0.00204 -0.00001 D8 -2.97549 -0.00057 0.00000 0.02781 0.02784 -2.94765 D9 2.97247 0.00052 0.00000 -0.02356 -0.02360 2.94887 D10 -0.00097 0.00003 0.00000 0.00222 0.00220 0.00123 D11 -0.90605 0.00143 0.00000 0.00746 0.00718 -0.89887 D12 -3.04947 0.00057 0.00000 0.00162 0.00149 -3.04798 D13 1.23272 0.00083 0.00000 0.01325 0.01240 1.24512 D14 -3.09631 0.00046 0.00000 0.01287 0.01316 -3.08314 D15 1.04346 -0.00040 0.00000 0.00702 0.00747 1.05093 D16 -0.95754 -0.00014 0.00000 0.01866 0.01838 -0.93916 D17 2.04997 -0.00007 0.00000 0.08279 0.08245 2.13241 D18 -1.34857 0.00138 0.00000 -0.01446 -0.01492 -1.36350 D19 -0.00266 0.00021 0.00000 -0.00276 -0.00272 -0.00538 D20 -1.71583 0.00053 0.00000 -0.05919 -0.05874 -1.77457 D21 -0.46028 0.00089 0.00000 -0.00710 -0.00660 -0.46688 D22 1.71003 0.00020 0.00000 0.07196 0.07178 1.78181 D23 1.70694 -0.00082 0.00000 0.05127 0.05088 1.75781 D24 -0.00624 -0.00050 0.00000 -0.00515 -0.00515 -0.01138 D25 1.24931 -0.00013 0.00000 0.04694 0.04700 1.29631 D26 -2.86356 -0.00082 0.00000 0.12600 0.12538 -2.73818 D27 0.45454 -0.00032 0.00000 0.00348 0.00293 0.45747 D28 -1.25863 0.00000 0.00000 -0.05295 -0.05309 -1.31172 D29 -0.00308 0.00036 0.00000 -0.00086 -0.00095 -0.00403 D30 2.16723 -0.00033 0.00000 0.07820 0.07743 2.24466 D31 -1.70699 -0.00007 0.00000 -0.07507 -0.07487 -1.78185 D32 2.86303 0.00025 0.00000 -0.13150 -0.13089 2.73214 D33 -2.16461 0.00061 0.00000 -0.07941 -0.07875 -2.24336 D34 0.00570 -0.00008 0.00000 -0.00035 -0.00037 0.00534 D35 2.14152 0.00018 0.00000 0.01086 0.01261 2.15413 D36 0.91141 -0.00160 0.00000 -0.00230 -0.00224 0.90917 D37 3.10136 -0.00050 0.00000 -0.00793 -0.00840 3.09297 D38 3.05569 -0.00093 0.00000 0.00267 0.00205 3.05774 D39 -1.03754 0.00017 0.00000 -0.00296 -0.00410 -1.04165 D40 -1.22854 -0.00106 0.00000 -0.00910 -0.00839 -1.23693 D41 0.96141 0.00004 0.00000 -0.01473 -0.01454 0.94687 D42 -1.05707 0.00153 0.00000 0.02129 0.02075 -1.03631 D43 1.90961 0.00206 0.00000 -0.00326 -0.00345 1.90616 D44 -2.98571 -0.00041 0.00000 0.02006 0.01991 -2.96580 D45 -0.01904 0.00012 0.00000 -0.00448 -0.00429 -0.02333 D46 0.44428 -0.00327 0.00000 0.12092 0.12054 0.56483 D47 -2.87223 -0.00274 0.00000 0.09638 0.09635 -2.77588 Item Value Threshold Converged? Maximum Force 0.017100 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.083516 0.001800 NO RMS Displacement 0.026278 0.001200 NO Predicted change in Energy= 5.652424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292808 0.664467 0.292314 2 6 0 0.450530 1.397541 -0.498829 3 6 0 -1.435643 0.735776 0.235220 4 6 0 -1.483923 -0.633337 0.236233 5 6 0 0.340552 -1.420911 -0.504100 6 6 0 1.237567 -0.758581 0.289904 7 1 0 0.368796 2.470970 -0.386020 8 1 0 -1.911820 1.317523 -0.543519 9 1 0 -2.009784 -1.178628 -0.537666 10 1 0 0.177457 -2.485979 -0.397570 11 1 0 1.791171 -1.291039 1.062684 12 1 0 1.887014 1.149549 1.066312 13 1 0 0.103373 1.040044 -1.462761 14 1 0 0.024283 -1.036712 -1.468497 15 1 0 -1.259129 1.286699 1.151286 16 1 0 -1.351269 -1.192364 1.155013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368481 0.000000 3 C 2.729980 2.129416 0.000000 4 C 3.065563 2.899464 1.369964 0.000000 5 C 2.426905 2.820602 2.890114 2.120631 0.000000 6 C 1.424121 2.427012 3.063028 2.724899 1.368853 7 H 2.139484 1.082431 2.579310 3.668309 3.893775 8 H 3.375610 2.364127 1.082409 2.144053 3.545950 9 H 3.872077 3.562485 2.142879 1.082954 2.363029 10 H 3.412515 3.894426 3.658171 2.567912 1.082736 11 H 2.160055 3.385869 3.899359 3.441197 2.139152 12 H 1.089706 2.138844 3.449924 3.902683 3.386001 13 H 2.153162 1.085120 2.311772 2.864663 2.651715 14 H 2.757467 2.654719 2.859327 2.311602 1.085218 15 H 2.763583 2.378676 1.083444 2.138783 3.553932 16 H 3.344131 3.562202 2.137957 1.083635 2.380577 6 7 8 9 10 6 C 0.000000 7 H 3.411984 0.000000 8 H 3.863087 2.560558 0.000000 9 H 3.377365 4.358923 2.498080 0.000000 10 H 2.140177 4.960654 4.342006 2.552022 0.000000 11 H 1.089577 4.274881 4.805895 4.125653 2.482800 12 H 2.159989 2.482017 4.129275 4.814373 4.275816 13 H 2.755591 1.810351 2.232264 3.200584 3.684150 14 H 2.154388 3.687043 3.185358 2.241432 1.808514 15 H 3.340455 2.532973 1.816403 3.081213 4.323868 16 H 2.763811 4.330523 3.082006 1.816313 2.533961 11 12 13 14 15 11 H 0.000000 12 H 2.442472 0.000000 13 H 3.828902 3.096704 0.000000 14 H 3.097330 3.830765 2.078270 0.000000 15 H 3.994611 3.150277 2.958123 3.729430 0.000000 16 H 3.145345 3.997362 3.735288 2.966341 2.480777 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 1.284490 -0.677002 -0.279464 2 6 0 0.426824 -1.401730 0.502788 3 6 0 -1.444972 -0.722382 -0.251715 4 6 0 -1.480233 0.647127 -0.253655 5 6 0 0.343569 1.417641 0.506035 6 6 0 1.242743 0.746507 -0.278072 7 1 0 0.336118 -2.474380 0.389425 8 1 0 -1.935003 -1.299271 0.522027 9 1 0 -2.009187 1.197695 0.514376 10 1 0 0.191752 2.484167 0.397439 11 1 0 1.809662 1.273377 -1.045008 12 1 0 1.882355 -1.168013 -1.046877 13 1 0 0.072727 -1.040569 1.462821 14 1 0 0.013308 1.036847 1.467087 15 1 0 -1.263853 -1.275322 -1.165665 16 1 0 -1.332399 1.204502 -1.171121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115589 3.8539512 2.4467320 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 144.0934357147 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000069 0.005499 0.004818 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112928063806 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001579481 -0.005898881 0.003132936 2 6 0.004199668 0.005245663 -0.005029886 3 6 -0.006554657 0.002936626 0.003185224 4 6 -0.007475839 -0.002130765 0.003204491 5 6 0.003610130 -0.005929095 -0.005057103 6 6 0.001970748 0.005778635 0.002993047 7 1 0.000088035 0.000184270 -0.000232010 8 1 -0.000149389 0.000100345 -0.000407834 9 1 0.000223315 -0.000177931 -0.000443321 10 1 0.000210940 -0.000189839 -0.000099970 11 1 0.000354147 0.000104246 -0.000150678 12 1 0.000306684 -0.000149003 -0.000127537 13 1 0.000130999 -0.000111435 -0.000526448 14 1 0.000189584 0.000353256 -0.000462032 15 1 0.000565320 0.000340454 0.000048628 16 1 0.000750833 -0.000456546 -0.000027507 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475839 RMS 0.002786998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005599480 RMS 0.001258548 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03654 0.00168 0.00610 0.00846 0.01040 Eigenvalues --- 0.01188 0.01316 0.01499 0.01625 0.01871 Eigenvalues --- 0.02106 0.02281 0.02613 0.02669 0.03100 Eigenvalues --- 0.03399 0.04026 0.04276 0.04632 0.05442 Eigenvalues --- 0.05849 0.06091 0.06600 0.08048 0.09170 Eigenvalues --- 0.10749 0.10969 0.12134 0.21793 0.22662 Eigenvalues --- 0.25031 0.26083 0.26434 0.27080 0.27240 Eigenvalues --- 0.27335 0.27684 0.27918 0.40099 0.60520 Eigenvalues --- 0.61952 0.69310 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D3 D47 1 0.54033 0.50275 -0.23785 0.20633 -0.19910 D6 D26 D32 A34 R9 1 0.17099 -0.16925 0.16534 0.16420 0.12570 RFO step: Lambda0=1.087182680D-03 Lambda=-5.84539071D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01305281 RMS(Int)= 0.00035936 Iteration 2 RMS(Cart)= 0.00025661 RMS(Int)= 0.00020141 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58605 0.00484 0.00000 0.02290 0.02292 2.60898 R2 2.69120 -0.00256 0.00000 -0.03058 -0.03055 2.66065 R3 2.05925 0.00001 0.00000 -0.00003 -0.00003 2.05922 R4 4.02401 0.00482 0.00000 -0.06801 -0.06798 3.95604 R5 2.04550 0.00015 0.00000 -0.00014 -0.00014 2.04536 R6 2.05058 0.00013 0.00000 0.00069 0.00106 2.05164 R7 2.58886 0.00521 0.00000 0.02536 0.02532 2.61418 R8 2.04546 0.00009 0.00000 0.00093 0.00089 2.04635 R9 4.36862 0.00162 0.00000 0.03640 0.03611 4.40473 R10 2.04741 0.00031 0.00000 0.00007 0.00007 2.04748 R11 4.00741 0.00560 0.00000 -0.05973 -0.05971 3.94771 R12 2.04649 0.00030 0.00000 0.00057 0.00057 2.04706 R13 4.36829 0.00176 0.00000 0.03081 0.03063 4.39893 R14 2.04777 0.00030 0.00000 0.00008 0.00008 2.04785 R15 2.58676 0.00470 0.00000 0.02280 0.02281 2.60957 R16 2.04608 0.00015 0.00000 -0.00052 -0.00052 2.04555 R17 2.05076 -0.00006 0.00000 0.00116 0.00144 2.05221 R18 2.05900 0.00002 0.00000 0.00012 0.00012 2.05912 R19 4.21837 0.00092 0.00000 0.09137 0.09148 4.30985 A1 2.10648 0.00059 0.00000 -0.00210 -0.00213 2.10435 A2 2.10341 -0.00008 0.00000 -0.00755 -0.00756 2.09585 A3 2.05688 -0.00039 0.00000 0.01075 0.01076 2.06764 A4 1.75119 0.00050 0.00000 -0.00386 -0.00391 1.74727 A5 2.11467 0.00020 0.00000 -0.00703 -0.00720 2.10747 A6 2.13410 0.00016 0.00000 -0.00959 -0.01013 2.12397 A7 1.77765 0.00011 0.00000 0.00079 0.00075 1.77839 A8 1.97701 -0.00010 0.00000 0.00029 -0.00026 1.97675 A9 1.91990 -0.00041 0.00000 -0.00163 -0.00164 1.91825 A10 1.54543 -0.00031 0.00000 0.02791 0.02786 1.57329 A11 1.55993 0.00011 0.00000 0.02400 0.02433 1.58425 A12 2.12017 0.00050 0.00000 -0.01249 -0.01272 2.10745 A13 1.72697 -0.00002 0.00000 -0.00403 -0.00378 1.72319 A14 2.10981 -0.00013 0.00000 -0.00656 -0.00696 2.10285 A15 1.98962 -0.00014 0.00000 0.00090 0.00015 1.98977 A16 2.03268 -0.00015 0.00000 0.02250 0.02232 2.05500 A17 1.91833 -0.00062 0.00000 0.00231 0.00229 1.92062 A18 2.11741 0.00038 0.00000 -0.01089 -0.01107 2.10634 A19 1.72223 -0.00017 0.00000 -0.00013 0.00002 1.72225 A20 2.10816 -0.00009 0.00000 -0.00582 -0.00611 2.10205 A21 1.55208 0.00004 0.00000 0.02102 0.02098 1.57306 A22 1.56988 0.00009 0.00000 0.01674 0.01699 1.58687 A23 1.26814 0.00008 0.00000 0.02210 0.02232 1.29046 A24 1.98842 -0.00009 0.00000 0.00161 0.00119 1.98961 A25 2.04360 -0.00024 0.00000 0.01561 0.01548 2.05908 A26 1.75340 0.00044 0.00000 -0.00568 -0.00571 1.74769 A27 1.77356 0.00019 0.00000 0.00719 0.00718 1.78075 A28 2.11484 0.00023 0.00000 -0.00740 -0.00754 2.10730 A29 2.13548 0.00011 0.00000 -0.01137 -0.01178 2.12370 A30 1.97337 0.00000 0.00000 0.00298 0.00237 1.97575 A31 2.10586 0.00057 0.00000 -0.00171 -0.00174 2.10412 A32 2.05715 -0.00037 0.00000 0.01071 0.01072 2.06787 A33 2.10354 -0.00008 0.00000 -0.00774 -0.00774 2.09581 A34 1.45258 0.00150 0.00000 -0.04693 -0.04685 1.40573 D1 1.02949 0.00003 0.00000 0.00792 0.00797 1.03746 D2 2.96240 0.00061 0.00000 0.00315 0.00312 2.96551 D3 -0.56086 0.00140 0.00000 -0.04903 -0.04900 -0.60985 D4 -1.91425 -0.00063 0.00000 0.00020 0.00027 -1.91399 D5 0.01865 -0.00005 0.00000 -0.00456 -0.00459 0.01407 D6 2.77859 0.00074 0.00000 -0.05674 -0.05671 2.72188 D7 -0.00001 0.00001 0.00000 -0.00208 -0.00207 -0.00208 D8 -2.94765 -0.00068 0.00000 -0.00852 -0.00856 -2.95621 D9 2.94887 0.00068 0.00000 0.00345 0.00352 2.95238 D10 0.00123 -0.00001 0.00000 -0.00299 -0.00298 -0.00175 D11 -0.89887 0.00066 0.00000 -0.00694 -0.00700 -0.90587 D12 -3.04798 0.00033 0.00000 -0.00474 -0.00467 -3.05265 D13 1.24512 0.00047 0.00000 -0.00420 -0.00443 1.24069 D14 -3.08314 0.00021 0.00000 0.00189 0.00203 -3.08111 D15 1.05093 -0.00012 0.00000 0.00410 0.00436 1.05529 D16 -0.93916 0.00002 0.00000 0.00463 0.00460 -0.93456 D17 2.13241 -0.00054 0.00000 0.02294 0.02297 2.15538 D18 -1.36350 0.00025 0.00000 -0.02678 -0.02678 -1.39028 D19 -0.00538 0.00007 0.00000 0.00145 0.00150 -0.00388 D20 -1.77457 0.00027 0.00000 -0.02149 -0.02119 -1.79576 D21 -0.46688 0.00025 0.00000 0.00438 0.00481 -0.46207 D22 1.78181 -0.00028 0.00000 0.02134 0.02152 1.80333 D23 1.75781 -0.00036 0.00000 0.02967 0.02940 1.78721 D24 -0.01138 -0.00016 0.00000 0.00673 0.00671 -0.00467 D25 1.29631 -0.00018 0.00000 0.03259 0.03272 1.32903 D26 -2.73818 -0.00072 0.00000 0.04956 0.04943 -2.68876 D27 0.45747 -0.00003 0.00000 -0.00229 -0.00272 0.45475 D28 -1.31172 0.00016 0.00000 -0.02523 -0.02541 -1.33713 D29 -0.00403 0.00015 0.00000 0.00063 0.00059 -0.00344 D30 2.24466 -0.00039 0.00000 0.01760 0.01730 2.26196 D31 -1.78185 0.00028 0.00000 -0.02458 -0.02470 -1.80655 D32 2.73214 0.00047 0.00000 -0.04751 -0.04738 2.68475 D33 -2.24336 0.00046 0.00000 -0.02165 -0.02138 -2.26474 D34 0.00534 -0.00008 0.00000 -0.00469 -0.00467 0.00067 D35 2.15413 0.00019 0.00000 0.00610 0.00624 2.16037 D36 0.90917 -0.00075 0.00000 0.00301 0.00305 0.91221 D37 3.09297 -0.00027 0.00000 -0.00452 -0.00468 3.08829 D38 3.05774 -0.00046 0.00000 0.00053 0.00051 3.05825 D39 -1.04165 0.00002 0.00000 -0.00701 -0.00721 -1.04886 D40 -1.23693 -0.00055 0.00000 0.00159 0.00171 -1.23522 D41 0.94687 -0.00007 0.00000 -0.00595 -0.00602 0.94085 D42 -1.03631 0.00011 0.00000 -0.00101 -0.00103 -1.03734 D43 1.90616 0.00079 0.00000 0.00766 0.00763 1.91379 D44 -2.96580 -0.00053 0.00000 -0.00276 -0.00272 -2.96852 D45 -0.02333 0.00014 0.00000 0.00591 0.00594 -0.01739 D46 0.56483 -0.00161 0.00000 0.04624 0.04621 0.61103 D47 -2.77588 -0.00093 0.00000 0.05491 0.05487 -2.72102 Item Value Threshold Converged? Maximum Force 0.005599 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.050902 0.001800 NO RMS Displacement 0.013060 0.001200 NO Predicted change in Energy= 2.610921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284136 0.655552 0.299308 2 6 0 0.433686 1.391987 -0.500995 3 6 0 -1.416117 0.744399 0.234783 4 6 0 -1.465130 -0.638097 0.234994 5 6 0 0.325783 -1.418129 -0.505446 6 6 0 1.231109 -0.751402 0.296311 7 1 0 0.356258 2.465389 -0.385635 8 1 0 -1.924230 1.316282 -0.531639 9 1 0 -2.016549 -1.171806 -0.529554 10 1 0 0.169939 -2.483735 -0.396293 11 1 0 1.786969 -1.293949 1.060494 12 1 0 1.877887 1.151316 1.066838 13 1 0 0.130309 1.043378 -1.483410 14 1 0 0.048608 -1.043455 -1.486339 15 1 0 -1.256107 1.288871 1.157756 16 1 0 -1.344568 -1.191582 1.158832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380610 0.000000 3 C 2.702484 2.093444 0.000000 4 C 3.039100 2.875487 1.383365 0.000000 5 C 2.422029 2.812191 2.873792 2.089036 0.000000 6 C 1.407956 2.421920 3.041218 2.699315 1.380925 7 H 2.146069 1.082356 2.547162 3.651611 3.885485 8 H 3.379444 2.359330 1.082881 2.148976 3.541221 9 H 3.862741 3.546477 2.148621 1.083255 2.355371 10 H 3.403001 3.886096 3.651668 2.545261 1.082459 11 H 2.152394 3.388786 3.885411 3.418733 2.145379 12 H 1.089690 2.145166 3.421747 3.881974 3.388680 13 H 2.158659 1.085683 2.330882 2.885429 2.655870 14 H 2.757117 2.655291 2.881684 2.327811 1.085982 15 H 2.755151 2.370124 1.083481 2.146716 3.549150 16 H 3.325774 3.548527 2.146395 1.083677 2.368801 6 7 8 9 10 6 C 0.000000 7 H 3.402669 0.000000 8 H 3.862250 2.557809 0.000000 9 H 3.377287 4.345124 2.489800 0.000000 10 H 2.146336 4.952641 4.340966 2.553360 0.000000 11 H 1.089639 4.274441 4.808450 4.124308 2.480445 12 H 2.152294 2.480287 4.127764 4.807493 4.274509 13 H 2.756883 1.810601 2.280674 3.228913 3.691059 14 H 2.159038 3.690282 3.220543 2.279645 1.810339 15 H 3.330322 2.523088 1.816920 3.078996 4.322179 16 H 2.751693 4.318753 3.079461 1.817305 2.526223 11 12 13 14 15 11 H 0.000000 12 H 2.446962 0.000000 13 H 3.831327 3.093452 0.000000 14 H 3.093704 3.831709 2.088434 0.000000 15 H 3.992584 3.138328 2.993022 3.759424 0.000000 16 H 3.134753 3.985204 3.761882 2.993294 2.482030 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 1.260822 -0.699385 -0.282054 2 6 0 0.375236 -1.405478 0.507410 3 6 0 -1.441508 -0.696220 -0.253446 4 6 0 -1.443425 0.687143 -0.255370 5 6 0 0.363003 1.406686 0.508270 6 6 0 1.255684 0.708562 -0.280842 7 1 0 0.262853 -2.475764 0.391852 8 1 0 -1.978935 -1.249546 0.506576 9 1 0 -1.986470 1.240237 0.501354 10 1 0 0.244987 2.476843 0.396233 11 1 0 1.839798 1.230948 -1.037966 12 1 0 1.847502 -1.216000 -1.041224 13 1 0 0.070871 -1.045550 1.485429 14 1 0 0.060222 1.042857 1.485669 15 1 0 -1.287872 -1.246946 -1.173788 16 1 0 -1.291825 1.235078 -1.177943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4158163 3.9087385 2.4760456 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 144.2714445191 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000356 0.001353 0.012101 Ang= 1.40 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) = 0.112574611364 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003292708 -0.005717475 0.003424313 2 6 -0.008811576 0.001286384 -0.000697562 3 6 0.005729793 0.007965431 -0.002210095 4 6 0.004701210 -0.008456779 -0.002202303 5 6 -0.008702291 -0.000491690 -0.000822100 6 6 0.003649713 0.005380951 0.003369033 7 1 0.000229177 0.000176802 -0.000230653 8 1 -0.000705747 0.000004332 0.000001101 9 1 -0.000650157 0.000062540 0.000079046 10 1 0.000163032 -0.000148663 -0.000145313 11 1 0.000371796 -0.000054938 -0.000253142 12 1 0.000392116 0.000026518 -0.000267758 13 1 0.000539590 0.000036305 -0.000439988 14 1 0.000633737 -0.000099716 -0.000397030 15 1 -0.000407185 -0.000003016 0.000413213 16 1 -0.000425916 0.000033013 0.000379239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811576 RMS 0.003123282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006479123 RMS 0.001251373 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07880 0.00176 0.00765 0.00885 0.01053 Eigenvalues --- 0.01268 0.01392 0.01513 0.01679 0.01892 Eigenvalues --- 0.02106 0.02324 0.02628 0.02840 0.03202 Eigenvalues --- 0.03389 0.04051 0.04271 0.04752 0.05440 Eigenvalues --- 0.05840 0.06228 0.06600 0.08036 0.09177 Eigenvalues --- 0.10747 0.10972 0.12130 0.21747 0.22627 Eigenvalues --- 0.25009 0.26083 0.26430 0.27075 0.27237 Eigenvalues --- 0.27324 0.27684 0.27914 0.39548 0.60514 Eigenvalues --- 0.61923 0.68138 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D47 D3 1 0.54261 0.50759 -0.22581 -0.20732 0.19627 A34 D6 D26 D32 R2 1 0.17989 0.17956 -0.15336 0.14516 0.13571 RFO step: Lambda0=8.760653271D-04 Lambda=-2.40522087D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757404 RMS(Int)= 0.00008566 Iteration 2 RMS(Cart)= 0.00006621 RMS(Int)= 0.00004853 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60898 0.00573 0.00000 -0.00276 -0.00275 2.60623 R2 2.66065 -0.00270 0.00000 0.00589 0.00589 2.66654 R3 2.05922 0.00004 0.00000 0.00018 0.00018 2.05939 R4 3.95604 -0.00378 0.00000 0.04722 0.04724 4.00328 R5 2.04536 0.00013 0.00000 -0.00082 -0.00082 2.04454 R6 2.05164 0.00030 0.00000 -0.00047 -0.00038 2.05126 R7 2.61418 0.00648 0.00000 -0.00387 -0.00387 2.61031 R8 2.04635 0.00054 0.00000 -0.00008 -0.00009 2.04626 R9 4.40473 -0.00095 0.00000 -0.00013 -0.00016 4.40457 R10 2.04748 0.00029 0.00000 -0.00032 -0.00032 2.04716 R11 3.94771 -0.00415 0.00000 0.04811 0.04812 3.99583 R12 2.04706 0.00024 0.00000 -0.00056 -0.00056 2.04650 R13 4.39893 -0.00062 0.00000 0.00749 0.00744 4.40637 R14 2.04785 0.00026 0.00000 -0.00042 -0.00042 2.04744 R15 2.60957 0.00568 0.00000 -0.00279 -0.00280 2.60677 R16 2.04555 0.00011 0.00000 -0.00085 -0.00085 2.04470 R17 2.05221 0.00037 0.00000 -0.00068 -0.00063 2.05158 R18 2.05912 0.00004 0.00000 0.00019 0.00019 2.05931 R19 4.30985 -0.00015 0.00000 -0.01883 -0.01884 4.29101 A1 2.10435 0.00009 0.00000 0.00358 0.00357 2.10792 A2 2.09585 0.00001 0.00000 0.00084 0.00083 2.09668 A3 2.06764 -0.00009 0.00000 -0.00290 -0.00291 2.06473 A4 1.74727 -0.00050 0.00000 -0.00361 -0.00364 1.74363 A5 2.10747 0.00012 0.00000 0.00399 0.00396 2.11143 A6 2.12397 -0.00035 0.00000 0.00237 0.00221 2.12618 A7 1.77839 0.00011 0.00000 0.00536 0.00535 1.78375 A8 1.97675 -0.00010 0.00000 0.00188 0.00183 1.97858 A9 1.91825 -0.00002 0.00000 0.00017 0.00017 1.91842 A10 1.57329 0.00041 0.00000 -0.01032 -0.01033 1.56296 A11 1.58425 0.00006 0.00000 -0.01471 -0.01465 1.56961 A12 2.10745 -0.00035 0.00000 0.00295 0.00290 2.11035 A13 1.72319 -0.00023 0.00000 -0.00012 -0.00005 1.72314 A14 2.10285 0.00002 0.00000 0.00372 0.00362 2.10647 A15 1.98977 0.00015 0.00000 0.00388 0.00369 1.99346 A16 2.05500 0.00029 0.00000 -0.01462 -0.01467 2.04033 A17 1.92062 -0.00001 0.00000 -0.00269 -0.00269 1.91792 A18 2.10634 -0.00022 0.00000 0.00380 0.00372 2.11006 A19 1.72225 -0.00027 0.00000 -0.00201 -0.00195 1.72030 A20 2.10205 0.00002 0.00000 0.00394 0.00382 2.10587 A21 1.57306 0.00026 0.00000 -0.00859 -0.00858 1.56448 A22 1.58687 0.00007 0.00000 -0.01405 -0.01400 1.57288 A23 1.29046 0.00026 0.00000 -0.00708 -0.00707 1.28339 A24 1.98961 0.00007 0.00000 0.00318 0.00302 1.99263 A25 2.05908 0.00030 0.00000 -0.01490 -0.01493 2.04415 A26 1.74769 -0.00046 0.00000 -0.00346 -0.00348 1.74421 A27 1.78075 0.00011 0.00000 0.00183 0.00182 1.78257 A28 2.10730 0.00002 0.00000 0.00376 0.00374 2.11104 A29 2.12370 -0.00052 0.00000 0.00149 0.00138 2.12508 A30 1.97575 0.00002 0.00000 0.00297 0.00287 1.97861 A31 2.10412 0.00016 0.00000 0.00366 0.00363 2.10775 A32 2.06787 -0.00012 0.00000 -0.00304 -0.00305 2.06482 A33 2.09581 -0.00002 0.00000 0.00087 0.00087 2.09668 A34 1.40573 -0.00118 0.00000 0.02049 0.02054 1.42626 D1 1.03746 0.00026 0.00000 0.00068 0.00072 1.03818 D2 2.96551 0.00010 0.00000 0.00640 0.00641 2.97192 D3 -0.60985 -0.00081 0.00000 0.02953 0.02953 -0.58032 D4 -1.91399 0.00017 0.00000 -0.00836 -0.00833 -1.92232 D5 0.01407 0.00001 0.00000 -0.00263 -0.00264 0.01142 D6 2.72188 -0.00090 0.00000 0.02050 0.02048 2.74237 D7 -0.00208 0.00002 0.00000 0.00224 0.00224 0.00016 D8 -2.95621 -0.00008 0.00000 -0.00682 -0.00681 -2.96302 D9 2.95238 0.00012 0.00000 0.01151 0.01151 2.96390 D10 -0.00175 0.00002 0.00000 0.00246 0.00246 0.00072 D11 -0.90587 -0.00012 0.00000 0.00109 0.00105 -0.90482 D12 -3.05265 0.00008 0.00000 0.00231 0.00230 -3.05035 D13 1.24069 -0.00007 0.00000 -0.00128 -0.00134 1.23935 D14 -3.08111 -0.00010 0.00000 -0.00380 -0.00379 -3.08491 D15 1.05529 0.00010 0.00000 -0.00258 -0.00254 1.05275 D16 -0.93456 -0.00005 0.00000 -0.00617 -0.00618 -0.94074 D17 2.15538 0.00038 0.00000 -0.01780 -0.01777 2.13762 D18 -1.39028 -0.00042 0.00000 0.00422 0.00423 -1.38605 D19 -0.00388 -0.00003 0.00000 0.00087 0.00088 -0.00300 D20 -1.79576 -0.00025 0.00000 0.01170 0.01175 -1.78401 D21 -0.46207 -0.00011 0.00000 0.00237 0.00243 -0.45964 D22 1.80333 0.00006 0.00000 -0.01680 -0.01678 1.78656 D23 1.78721 0.00030 0.00000 -0.01062 -0.01065 1.77657 D24 -0.00467 0.00008 0.00000 0.00021 0.00022 -0.00445 D25 1.32903 0.00022 0.00000 -0.00912 -0.00910 1.31993 D26 -2.68876 0.00040 0.00000 -0.02829 -0.02831 -2.71706 D27 0.45475 0.00010 0.00000 0.00025 0.00017 0.45492 D28 -1.33713 -0.00012 0.00000 0.01108 0.01104 -1.32609 D29 -0.00344 0.00002 0.00000 0.00175 0.00172 -0.00172 D30 2.26196 0.00019 0.00000 -0.01742 -0.01749 2.24448 D31 -1.80655 -0.00011 0.00000 0.01751 0.01749 -1.78905 D32 2.68475 -0.00033 0.00000 0.02834 0.02836 2.71312 D33 -2.26474 -0.00019 0.00000 0.01901 0.01904 -2.24569 D34 0.00067 -0.00002 0.00000 -0.00016 -0.00017 0.00050 D35 2.16037 0.00005 0.00000 -0.00397 -0.00386 2.15650 D36 0.91221 0.00018 0.00000 -0.00192 -0.00190 0.91031 D37 3.08829 0.00006 0.00000 0.00150 0.00149 3.08977 D38 3.05825 0.00005 0.00000 -0.00217 -0.00218 3.05607 D39 -1.04886 -0.00006 0.00000 0.00125 0.00120 -1.04766 D40 -1.23522 0.00013 0.00000 0.00071 0.00074 -1.23449 D41 0.94085 0.00001 0.00000 0.00414 0.00412 0.94497 D42 -1.03734 -0.00039 0.00000 -0.00415 -0.00418 -1.04153 D43 1.91379 -0.00030 0.00000 0.00463 0.00462 1.91841 D44 -2.96852 -0.00021 0.00000 -0.00553 -0.00554 -2.97406 D45 -0.01739 -0.00012 0.00000 0.00325 0.00327 -0.01412 D46 0.61103 0.00108 0.00000 -0.02861 -0.02861 0.58242 D47 -2.72102 0.00117 0.00000 -0.01982 -0.01981 -2.74083 Item Value Threshold Converged? Maximum Force 0.006479 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.030380 0.001800 NO RMS Displacement 0.007575 0.001200 NO Predicted change in Energy= 3.222771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286373 0.657451 0.300053 2 6 0 0.443112 1.397176 -0.502312 3 6 0 -1.430908 0.743165 0.238041 4 6 0 -1.481206 -0.637234 0.237784 5 6 0 0.335009 -1.423103 -0.507123 6 6 0 1.232397 -0.752588 0.297839 7 1 0 0.370126 2.471056 -0.392703 8 1 0 -1.926930 1.318062 -0.533959 9 1 0 -2.021314 -1.173881 -0.532342 10 1 0 0.181689 -2.489021 -0.402012 11 1 0 1.790588 -1.292258 1.062505 12 1 0 1.884691 1.150385 1.065992 13 1 0 0.120638 1.040904 -1.475631 14 1 0 0.043163 -1.040000 -1.480103 15 1 0 -1.257256 1.289981 1.156954 16 1 0 -1.348190 -1.195077 1.157021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379156 0.000000 3 C 2.719340 2.118444 0.000000 4 C 3.056074 2.896476 1.381316 0.000000 5 C 2.425970 2.822354 2.892481 2.114501 0.000000 6 C 1.411074 2.425840 3.055167 2.716718 1.379442 7 H 2.146760 1.081923 2.574328 3.672385 3.895997 8 H 3.384863 2.371573 1.082834 2.148823 3.554022 9 H 3.871363 3.561549 2.148752 1.082959 2.369601 10 H 3.407860 3.896272 3.668400 2.569761 1.082006 11 H 2.153354 3.390782 3.898810 3.437130 2.144659 12 H 1.089785 2.144442 3.441587 3.900100 3.391024 13 H 2.158478 1.085481 2.330797 2.884068 2.656180 14 H 2.756060 2.656288 2.881767 2.331750 1.085648 15 H 2.757612 2.378216 1.083312 2.146902 3.558832 16 H 3.332744 3.561170 2.146660 1.083457 2.377926 6 7 8 9 10 6 C 0.000000 7 H 3.407673 0.000000 8 H 3.867923 2.574065 0.000000 9 H 3.384276 4.361656 2.493729 0.000000 10 H 2.146854 4.963664 4.354028 2.569008 0.000000 11 H 1.089741 4.277602 4.814811 4.133781 2.483064 12 H 2.153335 2.483116 4.137198 4.818066 4.277912 13 H 2.756414 1.811163 2.270704 3.222270 3.690089 14 H 2.158231 3.690103 3.215106 2.275575 1.811390 15 H 3.332948 2.538650 1.818912 3.083524 4.333796 16 H 2.755617 4.335295 3.083864 1.818652 2.538780 11 12 13 14 15 11 H 0.000000 12 H 2.444458 0.000000 13 H 3.830733 3.095757 0.000000 14 H 3.095478 3.830354 2.082351 0.000000 15 H 3.995777 3.146361 2.981801 3.751529 0.000000 16 H 3.141704 3.995122 3.753389 2.985689 2.486721 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 1.269185 -0.690584 -0.285135 2 6 0 0.398446 -1.407731 0.508329 3 6 0 -1.449919 -0.706684 -0.253173 4 6 0 -1.464870 0.674550 -0.254388 5 6 0 0.362518 1.414394 0.510073 6 6 0 1.251296 0.720376 -0.284454 7 1 0 0.299213 -2.479494 0.398630 8 1 0 -1.969000 -1.267970 0.513666 9 1 0 -1.999547 1.225568 0.509352 10 1 0 0.237702 2.483787 0.402563 11 1 0 1.831538 1.244864 -1.043247 12 1 0 1.863122 -1.199390 -1.044072 13 1 0 0.074453 -1.042403 1.477780 14 1 0 0.050221 1.039805 1.480014 15 1 0 -1.280171 -1.258633 -1.169743 16 1 0 -1.307462 1.227936 -1.172465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977830 3.8637726 2.4535141 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 144.0310245548 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000111 -0.001392 -0.004177 Ang= -0.50 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) = 0.112859654539 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.000006798 0.000588099 -0.000000960 2 6 0.000437035 0.000060445 -0.000243376 3 6 -0.000528866 -0.000250120 0.000239195 4 6 -0.000592381 0.000324695 0.000252571 5 6 0.000550295 -0.000090443 -0.000219743 6 6 -0.000055771 -0.000627171 -0.000045270 7 1 -0.000076871 -0.000039190 0.000033018 8 1 0.000069926 0.000000314 0.000029561 9 1 0.000148060 0.000001065 -0.000021040 10 1 -0.000078982 0.000052100 0.000030468 11 1 -0.000015797 -0.000012928 0.000017554 12 1 -0.000032093 0.000011882 0.000031164 13 1 0.000044678 -0.000006908 -0.000025863 14 1 -0.000035390 -0.000012625 0.000036521 15 1 0.000074532 -0.000011909 -0.000052851 16 1 0.000084826 0.000012695 -0.000060949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627171 RMS 0.000221342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524121 RMS 0.000083096 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08696 0.00177 0.00788 0.00924 0.01053 Eigenvalues --- 0.01285 0.01429 0.01523 0.01700 0.01885 Eigenvalues --- 0.02108 0.02400 0.02632 0.02876 0.03309 Eigenvalues --- 0.03421 0.04087 0.04270 0.04712 0.05448 Eigenvalues --- 0.05846 0.06200 0.06605 0.08045 0.09142 Eigenvalues --- 0.10750 0.10974 0.12133 0.21771 0.22644 Eigenvalues --- 0.25016 0.26083 0.26431 0.27078 0.27237 Eigenvalues --- 0.27320 0.27684 0.27914 0.39470 0.60517 Eigenvalues --- 0.61919 0.67952 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D47 D3 1 -0.54746 -0.50782 0.22197 0.20671 -0.19169 A34 D6 D26 R2 D32 1 -0.18172 -0.17736 0.15119 -0.14553 -0.14253 RFO step: Lambda0=4.314383835D-06 Lambda=-3.31329021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163718 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60623 -0.00004 0.00000 0.00099 0.00099 2.60722 R2 2.66654 0.00052 0.00000 0.00022 0.00022 2.66676 R3 2.05939 0.00001 0.00000 -0.00021 -0.00021 2.05918 R4 4.00328 0.00030 0.00000 -0.00513 -0.00513 3.99815 R5 2.04454 -0.00003 0.00000 -0.00008 -0.00008 2.04446 R6 2.05126 -0.00002 0.00000 0.00011 0.00011 2.05137 R7 2.61031 -0.00017 0.00000 0.00085 0.00085 2.61116 R8 2.04626 -0.00008 0.00000 -0.00014 -0.00014 2.04612 R9 4.40457 0.00012 0.00000 0.00371 0.00371 4.40828 R10 2.04716 -0.00004 0.00000 -0.00004 -0.00004 2.04712 R11 3.99583 0.00037 0.00000 -0.00151 -0.00151 3.99432 R12 2.04650 -0.00006 0.00000 -0.00023 -0.00023 2.04627 R13 4.40637 0.00006 0.00000 0.00090 0.00090 4.40727 R14 2.04744 -0.00005 0.00000 -0.00015 -0.00015 2.04728 R15 2.60677 -0.00011 0.00000 0.00075 0.00075 2.60752 R16 2.04470 -0.00004 0.00000 -0.00013 -0.00013 2.04457 R17 2.05158 -0.00004 0.00000 -0.00008 -0.00008 2.05150 R18 2.05931 0.00001 0.00000 -0.00018 -0.00018 2.05913 R19 4.29101 0.00004 0.00000 0.00602 0.00602 4.29703 A1 2.10792 -0.00006 0.00000 -0.00108 -0.00108 2.10684 A2 2.09668 0.00001 0.00000 0.00025 0.00025 2.09693 A3 2.06473 0.00004 0.00000 0.00065 0.00065 2.06539 A4 1.74363 0.00005 0.00000 0.00013 0.00013 1.74377 A5 2.11143 -0.00001 0.00000 -0.00002 -0.00002 2.11141 A6 2.12618 0.00003 0.00000 -0.00083 -0.00083 2.12534 A7 1.78375 -0.00005 0.00000 -0.00275 -0.00275 1.78100 A8 1.97858 0.00001 0.00000 0.00020 0.00021 1.97879 A9 1.91842 0.00001 0.00000 -0.00063 -0.00063 1.91779 A10 1.56296 -0.00005 0.00000 -0.00005 -0.00005 1.56291 A11 1.56961 -0.00001 0.00000 0.00204 0.00204 1.57165 A12 2.11035 0.00000 0.00000 -0.00002 -0.00002 2.11033 A13 1.72314 0.00001 0.00000 -0.00184 -0.00184 1.72130 A14 2.10647 0.00002 0.00000 -0.00053 -0.00053 2.10594 A15 1.99346 0.00000 0.00000 0.00006 0.00005 1.99351 A16 2.04033 -0.00004 0.00000 0.00211 0.00211 2.04244 A17 1.91792 0.00002 0.00000 0.00003 0.00002 1.91795 A18 2.11006 0.00000 0.00000 0.00000 0.00000 2.11006 A19 1.72030 0.00002 0.00000 0.00042 0.00042 1.72072 A20 2.10587 0.00002 0.00000 -0.00026 -0.00026 2.10561 A21 1.56448 -0.00005 0.00000 -0.00051 -0.00051 1.56398 A22 1.57288 -0.00003 0.00000 -0.00031 -0.00031 1.57257 A23 1.28339 -0.00004 0.00000 -0.00082 -0.00082 1.28257 A24 1.99263 0.00000 0.00000 0.00062 0.00062 1.99325 A25 2.04415 -0.00005 0.00000 -0.00045 -0.00045 2.04370 A26 1.74421 0.00006 0.00000 0.00023 0.00023 1.74444 A27 1.78257 -0.00006 0.00000 -0.00132 -0.00132 1.78125 A28 2.11104 -0.00001 0.00000 0.00009 0.00009 2.11113 A29 2.12508 0.00006 0.00000 -0.00009 -0.00009 2.12500 A30 1.97861 0.00000 0.00000 -0.00005 -0.00005 1.97856 A31 2.10775 -0.00007 0.00000 -0.00107 -0.00107 2.10668 A32 2.06482 0.00005 0.00000 0.00066 0.00066 2.06548 A33 2.09668 0.00002 0.00000 0.00028 0.00028 2.09696 A34 1.42626 0.00006 0.00000 -0.00521 -0.00520 1.42106 D1 1.03818 0.00000 0.00000 0.00225 0.00225 1.04043 D2 2.97192 -0.00004 0.00000 -0.00107 -0.00107 2.97085 D3 -0.58032 0.00004 0.00000 -0.00293 -0.00293 -0.58325 D4 -1.92232 0.00001 0.00000 0.00333 0.00333 -1.91899 D5 0.01142 -0.00002 0.00000 0.00001 0.00001 0.01143 D6 2.74237 0.00006 0.00000 -0.00185 -0.00185 2.74052 D7 0.00016 -0.00001 0.00000 -0.00073 -0.00073 -0.00057 D8 -2.96302 0.00001 0.00000 0.00006 0.00007 -2.96296 D9 2.96390 -0.00003 0.00000 -0.00183 -0.00182 2.96207 D10 0.00072 0.00000 0.00000 -0.00103 -0.00103 -0.00032 D11 -0.90482 -0.00004 0.00000 -0.00332 -0.00333 -0.90814 D12 -3.05035 -0.00002 0.00000 -0.00314 -0.00314 -3.05349 D13 1.23935 -0.00002 0.00000 -0.00317 -0.00317 1.23618 D14 -3.08491 -0.00002 0.00000 -0.00235 -0.00235 -3.08726 D15 1.05275 -0.00001 0.00000 -0.00216 -0.00216 1.05058 D16 -0.94074 -0.00001 0.00000 -0.00220 -0.00220 -0.94294 D17 2.13762 -0.00001 0.00000 0.00356 0.00356 2.14117 D18 -1.38605 0.00006 0.00000 0.00180 0.00180 -1.38425 D19 -0.00300 0.00001 0.00000 0.00216 0.00216 -0.00084 D20 -1.78401 0.00006 0.00000 0.00278 0.00279 -1.78123 D21 -0.45964 0.00003 0.00000 0.00207 0.00207 -0.45757 D22 1.78656 0.00000 0.00000 0.00166 0.00166 1.78821 D23 1.77657 -0.00004 0.00000 0.00165 0.00165 1.77822 D24 -0.00445 0.00001 0.00000 0.00228 0.00228 -0.00217 D25 1.31993 -0.00002 0.00000 0.00156 0.00156 1.32149 D26 -2.71706 -0.00005 0.00000 0.00115 0.00115 -2.71591 D27 0.45492 -0.00001 0.00000 0.00113 0.00113 0.45605 D28 -1.32609 0.00004 0.00000 0.00175 0.00175 -1.32434 D29 -0.00172 0.00000 0.00000 0.00104 0.00103 -0.00068 D30 2.24448 -0.00003 0.00000 0.00063 0.00062 2.24510 D31 -1.78905 0.00001 0.00000 0.00028 0.00028 -1.78878 D32 2.71312 0.00006 0.00000 0.00090 0.00090 2.71402 D33 -2.24569 0.00003 0.00000 0.00018 0.00018 -2.24551 D34 0.00050 0.00000 0.00000 -0.00023 -0.00023 0.00027 D35 2.15650 -0.00002 0.00000 -0.00303 -0.00303 2.15348 D36 0.91031 0.00004 0.00000 -0.00070 -0.00070 0.90961 D37 3.08977 0.00003 0.00000 -0.00100 -0.00100 3.08878 D38 3.05607 0.00002 0.00000 -0.00091 -0.00091 3.05516 D39 -1.04766 0.00002 0.00000 -0.00120 -0.00120 -1.04886 D40 -1.23449 0.00003 0.00000 -0.00029 -0.00029 -1.23478 D41 0.94497 0.00002 0.00000 -0.00058 -0.00058 0.94439 D42 -1.04153 0.00004 0.00000 0.00056 0.00056 -1.04096 D43 1.91841 0.00002 0.00000 -0.00021 -0.00021 1.91820 D44 -2.97406 0.00008 0.00000 0.00200 0.00200 -2.97206 D45 -0.01412 0.00005 0.00000 0.00123 0.00123 -0.01289 D46 0.58242 -0.00007 0.00000 0.00215 0.00215 0.58457 D47 -2.74083 -0.00010 0.00000 0.00138 0.00138 -2.73945 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007199 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy= 5.005988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285921 0.657461 0.300329 2 6 0 0.441580 1.395629 -0.503237 3 6 0 -1.429470 0.744027 0.238982 4 6 0 -1.480553 -0.636794 0.237431 5 6 0 0.334817 -1.422738 -0.507194 6 6 0 1.232821 -0.752726 0.298183 7 1 0 0.366316 2.469330 -0.393834 8 1 0 -1.926113 1.319897 -0.531787 9 1 0 -2.020111 -1.172391 -0.533641 10 1 0 0.179961 -2.488319 -0.401608 11 1 0 1.790723 -1.292573 1.062800 12 1 0 1.882550 1.151432 1.066758 13 1 0 0.122573 1.038549 -1.477467 14 1 0 0.044293 -1.039854 -1.480611 15 1 0 -1.255598 1.289378 1.158696 16 1 0 -1.347727 -1.195289 1.156204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379682 0.000000 3 C 2.717462 2.115727 0.000000 4 C 3.054902 2.893774 1.381766 0.000000 5 C 2.425679 2.820391 2.892119 2.113703 0.000000 6 C 1.411188 2.425648 3.054761 2.716528 1.379840 7 H 2.147185 1.081881 2.569431 3.668436 3.893845 8 H 3.383549 2.369076 1.082759 2.149153 3.554498 9 H 3.869588 3.557468 2.149060 1.082839 2.368345 10 H 3.407609 3.894076 3.667244 2.567844 1.081940 11 H 2.153792 3.391030 3.898211 3.436935 2.145107 12 H 1.089673 2.144974 3.438120 3.898204 3.391040 13 H 2.158510 1.085539 2.332761 2.884035 2.654130 14 H 2.755770 2.654181 2.882917 2.332227 1.085607 15 H 2.755981 2.377756 1.083288 2.146968 3.558115 16 H 3.331862 3.559244 2.146840 1.083375 2.376885 6 7 8 9 10 6 C 0.000000 7 H 3.407545 0.000000 8 H 3.868266 2.568163 0.000000 9 H 3.383728 4.356227 2.494060 0.000000 10 H 2.147209 4.961156 4.353735 2.566986 0.000000 11 H 1.089645 4.278157 4.814829 4.133464 2.483718 12 H 2.153758 2.483777 4.133963 4.815828 4.278166 13 H 2.755767 1.811299 2.273891 3.220273 3.687759 14 H 2.158506 3.687703 3.217327 2.275101 1.811271 15 H 3.332102 2.536384 1.818861 3.083633 4.332018 16 H 2.755229 4.332435 3.083829 1.818846 2.536244 11 12 13 14 15 11 H 0.000000 12 H 2.445732 0.000000 13 H 3.830118 3.095697 0.000000 14 H 3.095613 3.830145 2.079879 0.000000 15 H 3.994463 3.142524 2.985235 3.752464 0.000000 16 H 3.141346 3.993719 3.753403 2.985744 2.486376 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 1.263656 -0.699836 -0.285219 2 6 0 0.386661 -1.408895 0.509537 3 6 0 -1.453625 -0.697087 -0.253993 4 6 0 -1.459323 0.684667 -0.254183 5 6 0 0.372526 1.411461 0.509913 6 6 0 1.256901 0.711336 -0.284862 7 1 0 0.277375 -2.479676 0.400215 8 1 0 -1.977436 -1.255397 0.511696 9 1 0 -1.989505 1.238634 0.510388 10 1 0 0.253947 2.481425 0.401706 11 1 0 1.840682 1.231637 -1.043686 12 1 0 1.852191 -1.214068 -1.044547 13 1 0 0.068780 -1.040346 1.479856 14 1 0 0.058807 1.039509 1.480364 15 1 0 -1.287583 -1.248972 -1.171253 16 1 0 -1.298042 1.237382 -1.171896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993145 3.8661686 2.4556966 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 144.0482417415 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000137 0.000074 0.003618 Ang= 0.41 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) = 0.112860342393 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.000005686 -0.000029892 -0.000003441 2 6 -0.000005957 -0.000009608 0.000025110 3 6 0.000016793 -0.000064985 -0.000019178 4 6 -0.000047681 0.000067496 0.000027889 5 6 0.000099463 0.000004109 -0.000003919 6 6 -0.000048793 0.000013573 -0.000029907 7 1 0.000028522 0.000009518 -0.000010721 8 1 -0.000052523 -0.000004128 0.000024029 9 1 -0.000003025 0.000005945 0.000009270 10 1 0.000004220 0.000003445 0.000006751 11 1 -0.000000272 -0.000002798 -0.000003309 12 1 0.000004264 0.000001466 -0.000005487 13 1 0.000024477 0.000010912 -0.000013783 14 1 0.000008680 -0.000009643 0.000001041 15 1 -0.000003189 -0.000001374 0.000000035 16 1 -0.000019295 0.000005965 -0.000004380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099463 RMS 0.000026506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057156 RMS 0.000012444 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.08587 0.00095 0.00802 0.00914 0.00998 Eigenvalues --- 0.01317 0.01413 0.01553 0.01705 0.01909 Eigenvalues --- 0.02113 0.02426 0.02637 0.02868 0.03304 Eigenvalues --- 0.03451 0.04122 0.04268 0.04633 0.05446 Eigenvalues --- 0.05845 0.06152 0.06577 0.08042 0.09072 Eigenvalues --- 0.10747 0.10972 0.12131 0.21767 0.22642 Eigenvalues --- 0.25017 0.26083 0.26433 0.27077 0.27238 Eigenvalues --- 0.27320 0.27684 0.27913 0.39537 0.60522 Eigenvalues --- 0.61918 0.67994 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D47 D3 1 -0.55060 -0.50634 0.21920 0.20501 -0.18886 A34 D6 D26 R2 D32 1 -0.17677 -0.17615 0.15217 -0.14785 -0.14452 RFO step: Lambda0=2.535329153D-08 Lambda=-2.91384205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089207 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60722 -0.00001 0.00000 0.00013 0.00013 2.60735 R2 2.66676 -0.00003 0.00000 -0.00019 -0.00019 2.66657 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99815 0.00002 0.00000 -0.00131 -0.00131 3.99683 R5 2.04446 0.00001 0.00000 0.00006 0.00006 2.04451 R6 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R7 2.61116 -0.00006 0.00000 0.00001 0.00001 2.61117 R8 2.04612 0.00000 0.00000 0.00004 0.00004 2.04616 R9 4.40828 0.00001 0.00000 -0.00044 -0.00044 4.40784 R10 2.04712 0.00000 0.00000 0.00005 0.00005 2.04717 R11 3.99432 0.00005 0.00000 0.00140 0.00140 3.99572 R12 2.04627 -0.00001 0.00000 -0.00006 -0.00006 2.04620 R13 4.40727 0.00002 0.00000 0.00056 0.00056 4.40783 R14 2.04728 -0.00001 0.00000 -0.00007 -0.00007 2.04721 R15 2.60752 -0.00006 0.00000 -0.00005 -0.00005 2.60748 R16 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04455 R17 2.05150 -0.00001 0.00000 -0.00009 -0.00009 2.05141 R18 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R19 4.29703 0.00002 0.00000 0.00202 0.00202 4.29906 A1 2.10684 0.00000 0.00000 -0.00001 -0.00001 2.10682 A2 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A3 2.06539 0.00000 0.00000 0.00007 0.00007 2.06546 A4 1.74377 0.00000 0.00000 0.00011 0.00011 1.74388 A5 2.11141 0.00000 0.00000 -0.00019 -0.00019 2.11122 A6 2.12534 0.00000 0.00000 -0.00004 -0.00004 2.12530 A7 1.78100 0.00001 0.00000 0.00057 0.00057 1.78156 A8 1.97879 0.00000 0.00000 -0.00018 -0.00018 1.97861 A9 1.91779 0.00000 0.00000 0.00004 0.00004 1.91783 A10 1.56291 0.00001 0.00000 0.00064 0.00064 1.56355 A11 1.57165 0.00000 0.00000 0.00050 0.00050 1.57215 A12 2.11033 0.00000 0.00000 -0.00006 -0.00006 2.11027 A13 1.72130 0.00001 0.00000 -0.00059 -0.00059 1.72071 A14 2.10594 -0.00001 0.00000 -0.00022 -0.00022 2.10572 A15 1.99351 0.00000 0.00000 -0.00020 -0.00020 1.99331 A16 2.04244 0.00000 0.00000 0.00073 0.00073 2.04317 A17 1.91795 -0.00001 0.00000 0.00002 0.00002 1.91797 A18 2.11006 0.00000 0.00000 -0.00001 -0.00001 2.11005 A19 1.72072 0.00000 0.00000 0.00081 0.00081 1.72153 A20 2.10561 0.00000 0.00000 0.00010 0.00010 2.10571 A21 1.56398 0.00001 0.00000 0.00036 0.00036 1.56433 A22 1.57257 0.00001 0.00000 -0.00073 -0.00073 1.57184 A23 1.28257 0.00000 0.00000 -0.00026 -0.00026 1.28230 A24 1.99325 0.00000 0.00000 0.00005 0.00005 1.99330 A25 2.04370 0.00000 0.00000 -0.00100 -0.00100 2.04270 A26 1.74444 0.00000 0.00000 -0.00014 -0.00014 1.74430 A27 1.78125 0.00000 0.00000 0.00003 0.00004 1.78129 A28 2.11113 0.00000 0.00000 -0.00006 -0.00006 2.11107 A29 2.12500 0.00001 0.00000 0.00017 0.00017 2.12517 A30 1.97856 0.00000 0.00000 0.00007 0.00007 1.97863 A31 2.10668 0.00001 0.00000 0.00020 0.00020 2.10688 A32 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06544 A33 2.09696 -0.00001 0.00000 -0.00013 -0.00013 2.09682 A34 1.42106 0.00001 0.00000 -0.00092 -0.00092 1.42014 D1 1.04043 0.00000 0.00000 0.00002 0.00002 1.04045 D2 2.97085 0.00002 0.00000 0.00072 0.00072 2.97157 D3 -0.58325 0.00000 0.00000 -0.00051 -0.00051 -0.58376 D4 -1.91899 -0.00001 0.00000 0.00009 0.00009 -1.91890 D5 0.01143 0.00001 0.00000 0.00079 0.00079 0.01222 D6 2.74052 0.00000 0.00000 -0.00044 -0.00044 2.74008 D7 -0.00057 0.00000 0.00000 0.00087 0.00087 0.00030 D8 -2.96296 0.00000 0.00000 0.00073 0.00073 -2.96223 D9 2.96207 0.00001 0.00000 0.00079 0.00079 2.96286 D10 -0.00032 0.00000 0.00000 0.00065 0.00065 0.00034 D11 -0.90814 0.00001 0.00000 -0.00147 -0.00147 -0.90962 D12 -3.05349 0.00000 0.00000 -0.00169 -0.00169 -3.05518 D13 1.23618 0.00000 0.00000 -0.00148 -0.00148 1.23469 D14 -3.08726 0.00001 0.00000 -0.00152 -0.00152 -3.08878 D15 1.05058 0.00000 0.00000 -0.00173 -0.00173 1.04885 D16 -0.94294 0.00000 0.00000 -0.00153 -0.00153 -0.94447 D17 2.14117 0.00000 0.00000 0.00076 0.00076 2.14194 D18 -1.38425 -0.00002 0.00000 -0.00039 -0.00039 -1.38464 D19 -0.00084 0.00000 0.00000 0.00186 0.00186 0.00102 D20 -1.78123 -0.00001 0.00000 0.00140 0.00140 -1.77983 D21 -0.45757 0.00000 0.00000 0.00156 0.00157 -0.45601 D22 1.78821 0.00000 0.00000 0.00100 0.00100 1.78922 D23 1.77822 0.00001 0.00000 0.00267 0.00267 1.78089 D24 -0.00217 0.00001 0.00000 0.00221 0.00221 0.00004 D25 1.32149 0.00002 0.00000 0.00237 0.00237 1.32386 D26 -2.71591 0.00002 0.00000 0.00181 0.00181 -2.71411 D27 0.45605 0.00000 0.00000 0.00162 0.00162 0.45766 D28 -1.32434 0.00000 0.00000 0.00116 0.00116 -1.32318 D29 -0.00068 0.00000 0.00000 0.00132 0.00132 0.00063 D30 2.24510 0.00000 0.00000 0.00076 0.00076 2.24586 D31 -1.78878 0.00000 0.00000 0.00131 0.00131 -1.78747 D32 2.71402 -0.00001 0.00000 0.00085 0.00085 2.71486 D33 -2.24551 0.00000 0.00000 0.00101 0.00101 -2.24450 D34 0.00027 0.00000 0.00000 0.00045 0.00045 0.00072 D35 2.15348 0.00001 0.00000 -0.00135 -0.00135 2.15213 D36 0.90961 0.00000 0.00000 -0.00170 -0.00170 0.90791 D37 3.08878 -0.00001 0.00000 -0.00181 -0.00181 3.08697 D38 3.05516 0.00000 0.00000 -0.00156 -0.00156 3.05360 D39 -1.04886 0.00000 0.00000 -0.00166 -0.00166 -1.05052 D40 -1.23478 0.00000 0.00000 -0.00151 -0.00151 -1.23628 D41 0.94439 0.00000 0.00000 -0.00161 -0.00161 0.94278 D42 -1.04096 0.00000 0.00000 0.00018 0.00018 -1.04079 D43 1.91820 0.00001 0.00000 0.00033 0.00033 1.91853 D44 -2.97206 0.00000 0.00000 0.00025 0.00025 -2.97180 D45 -0.01289 0.00000 0.00000 0.00040 0.00040 -0.01249 D46 0.58457 -0.00001 0.00000 -0.00029 -0.00029 0.58428 D47 -2.73945 0.00000 0.00000 -0.00014 -0.00014 -2.73959 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003413 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-1.330162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285856 0.657546 0.300083 2 6 0 0.441053 1.395385 -0.503416 3 6 0 -1.429109 0.744258 0.239478 4 6 0 -1.480949 -0.636539 0.236699 5 6 0 0.335386 -1.423163 -0.506954 6 6 0 1.232878 -0.752546 0.298450 7 1 0 0.366365 2.469220 -0.394656 8 1 0 -1.926718 1.321084 -0.529981 9 1 0 -2.020337 -1.171144 -0.535134 10 1 0 0.180598 -2.488678 -0.400685 11 1 0 1.790623 -1.292034 1.063464 12 1 0 1.882697 1.151903 1.066096 13 1 0 0.122048 1.038095 -1.477571 14 1 0 0.044893 -1.040873 -1.480562 15 1 0 -1.254683 1.288499 1.159777 16 1 0 -1.348618 -1.195994 1.154916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.717025 2.115033 0.000000 4 C 3.055141 2.893196 1.381773 0.000000 5 C 2.425707 2.820530 2.892804 2.114443 0.000000 6 C 1.411089 2.425610 3.054516 2.717007 1.379817 7 H 2.147158 1.081910 2.569309 3.668368 3.894126 8 H 3.383773 2.369086 1.082780 2.149139 3.556478 9 H 3.869445 3.556194 2.149032 1.082805 2.369332 10 H 3.407550 3.894141 3.667810 2.568543 1.081930 11 H 2.153696 3.390970 3.897706 3.437499 2.145023 12 H 1.089672 2.144992 3.437664 3.898788 3.391110 13 H 2.158545 1.085540 2.332528 2.883180 2.654318 14 H 2.755959 2.654639 2.884078 2.332523 1.085562 15 H 2.755270 2.377637 1.083316 2.146868 3.558008 16 H 3.332688 3.559246 2.146878 1.083339 2.376823 6 7 8 9 10 6 C 0.000000 7 H 3.407495 0.000000 8 H 3.869016 2.568026 0.000000 9 H 3.384300 4.355265 2.493991 0.000000 10 H 2.147146 4.961381 4.355661 2.568673 0.000000 11 H 1.089667 4.278044 4.815193 4.134434 2.483520 12 H 2.153712 2.483623 4.133731 4.816032 4.278133 13 H 2.755828 1.811219 2.274962 3.218500 3.687986 14 H 2.158546 3.688264 3.220201 2.275077 1.811267 15 H 3.331022 2.537353 1.818784 3.083633 4.331528 16 H 2.755776 4.333144 3.083628 1.818816 2.535631 11 12 13 14 15 11 H 0.000000 12 H 2.445673 0.000000 13 H 3.830210 3.095655 0.000000 14 H 3.095598 3.830308 2.080402 0.000000 15 H 3.992783 3.141749 2.985581 3.753166 0.000000 16 H 3.142041 3.995236 3.752866 2.985243 2.486273 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 1.261968 -0.702868 -0.284882 2 6 0 0.382851 -1.409472 0.509832 3 6 0 -1.454872 -0.693968 -0.254492 4 6 0 -1.458133 0.687801 -0.253586 5 6 0 0.376371 1.411051 0.509549 6 6 0 1.258614 0.708217 -0.285162 7 1 0 0.271646 -2.480160 0.401252 8 1 0 -1.980990 -1.251915 0.509908 9 1 0 -1.986927 1.242068 0.511679 10 1 0 0.260354 2.481207 0.400561 11 1 0 1.843464 1.226740 -1.044411 12 1 0 1.849528 -1.218926 -1.043725 13 1 0 0.065802 -1.039891 1.480032 14 1 0 0.061803 1.040507 1.480213 15 1 0 -1.289479 -1.245229 -1.172277 16 1 0 -1.296002 1.241035 -1.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992266 3.8660774 2.4555716 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 144.0468682838 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 0.000004 0.001171 Ang= 0.13 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) = 0.112860225152 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 -0.000019674 0.000025880 -0.000002483 2 6 0.000006163 -0.000006592 0.000004749 3 6 0.000001357 -0.000028325 0.000001527 4 6 -0.000005866 0.000039132 0.000016408 5 6 0.000043752 0.000016140 0.000014564 6 6 -0.000033299 -0.000049103 -0.000022190 7 1 0.000000368 -0.000000774 0.000005776 8 1 -0.000012683 -0.000004009 0.000002290 9 1 0.000001057 -0.000002442 0.000003785 10 1 -0.000001466 0.000003249 -0.000000253 11 1 0.000005130 -0.000002598 -0.000004855 12 1 0.000002170 0.000001360 -0.000002026 13 1 0.000018113 0.000002737 -0.000016484 14 1 0.000006593 -0.000000833 -0.000003278 15 1 -0.000004234 0.000004943 0.000001517 16 1 -0.000007482 0.000001235 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049103 RMS 0.000015337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047936 RMS 0.000007064 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.08761 0.00169 0.00806 0.00906 0.00974 Eigenvalues --- 0.01323 0.01410 0.01564 0.01715 0.01894 Eigenvalues --- 0.02116 0.02420 0.02636 0.02879 0.03299 Eigenvalues --- 0.03468 0.04132 0.04267 0.04579 0.05444 Eigenvalues --- 0.05843 0.06119 0.06563 0.08034 0.09030 Eigenvalues --- 0.10752 0.10972 0.12129 0.21767 0.22642 Eigenvalues --- 0.25016 0.26083 0.26434 0.27077 0.27238 Eigenvalues --- 0.27320 0.27684 0.27913 0.39641 0.60517 Eigenvalues --- 0.61920 0.67959 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D47 D3 1 -0.55979 -0.50497 0.21867 0.20372 -0.18579 A34 D6 R2 D26 D32 1 -0.17752 -0.17286 -0.14647 0.14492 -0.14247 RFO step: Lambda0=3.693543853D-09 Lambda=-5.19766768D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025241 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60735 -0.00002 0.00000 0.00003 0.00003 2.60737 R2 2.66657 0.00002 0.00000 0.00003 0.00003 2.66660 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99683 0.00000 0.00000 -0.00038 -0.00038 3.99645 R5 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R6 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R7 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61117 R8 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 R9 4.40784 0.00001 0.00000 0.00026 0.00026 4.40810 R10 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R11 3.99572 0.00002 0.00000 0.00030 0.00030 3.99602 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04620 R13 4.40783 0.00001 0.00000 0.00029 0.00029 4.40812 R14 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04721 R15 2.60748 -0.00005 0.00000 -0.00005 -0.00005 2.60742 R16 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R19 4.29906 0.00001 0.00000 0.00033 0.00033 4.29939 A1 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A4 1.74388 0.00000 0.00000 0.00004 0.00004 1.74392 A5 2.11122 0.00000 0.00000 -0.00003 -0.00003 2.11119 A6 2.12530 0.00000 0.00000 -0.00004 -0.00004 2.12526 A7 1.78156 0.00000 0.00000 -0.00020 -0.00020 1.78137 A8 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A9 1.91783 0.00000 0.00000 0.00001 0.00001 1.91783 A10 1.56355 0.00000 0.00000 0.00020 0.00020 1.56374 A11 1.57215 0.00000 0.00000 -0.00004 -0.00004 1.57212 A12 2.11027 0.00000 0.00000 -0.00008 -0.00008 2.11019 A13 1.72071 0.00000 0.00000 0.00017 0.00017 1.72088 A14 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A15 1.99331 0.00000 0.00000 -0.00001 -0.00001 1.99331 A16 2.04317 0.00000 0.00000 -0.00009 -0.00009 2.04307 A17 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91796 A18 2.11005 0.00000 0.00000 0.00005 0.00005 2.11010 A19 1.72153 0.00000 0.00000 -0.00019 -0.00019 1.72134 A20 2.10571 0.00000 0.00000 0.00002 0.00002 2.10572 A21 1.56433 0.00000 0.00000 -0.00031 -0.00031 1.56402 A22 1.57184 0.00000 0.00000 0.00019 0.00019 1.57203 A23 1.28230 0.00000 0.00000 -0.00011 -0.00011 1.28219 A24 1.99330 0.00000 0.00000 -0.00001 -0.00001 1.99329 A25 2.04270 0.00000 0.00000 0.00019 0.00019 2.04290 A26 1.74430 0.00000 0.00000 -0.00017 -0.00017 1.74413 A27 1.78129 0.00000 0.00000 0.00007 0.00007 1.78136 A28 2.11107 0.00000 0.00000 0.00005 0.00005 2.11111 A29 2.12517 0.00000 0.00000 -0.00001 -0.00001 2.12516 A30 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A31 2.10688 0.00000 0.00000 -0.00005 -0.00005 2.10683 A32 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A33 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A34 1.42014 0.00000 0.00000 -0.00014 -0.00014 1.42000 D1 1.04045 0.00000 0.00000 0.00022 0.00022 1.04067 D2 2.97157 0.00000 0.00000 -0.00001 -0.00001 2.97157 D3 -0.58376 0.00000 0.00000 -0.00017 -0.00017 -0.58393 D4 -1.91890 0.00000 0.00000 0.00018 0.00018 -1.91872 D5 0.01222 0.00000 0.00000 -0.00005 -0.00005 0.01217 D6 2.74008 0.00000 0.00000 -0.00022 -0.00022 2.73986 D7 0.00030 0.00000 0.00000 -0.00022 -0.00022 0.00008 D8 -2.96223 0.00000 0.00000 -0.00029 -0.00029 -2.96252 D9 2.96286 0.00000 0.00000 -0.00018 -0.00018 2.96268 D10 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00009 D11 -0.90962 0.00000 0.00000 0.00034 0.00034 -0.90927 D12 -3.05518 0.00000 0.00000 0.00035 0.00035 -3.05483 D13 1.23469 0.00000 0.00000 0.00035 0.00035 1.23505 D14 -3.08878 0.00000 0.00000 0.00043 0.00043 -3.08834 D15 1.04885 0.00000 0.00000 0.00043 0.00043 1.04928 D16 -0.94447 0.00000 0.00000 0.00044 0.00044 -0.94403 D17 2.14194 0.00000 0.00000 0.00011 0.00011 2.14204 D18 -1.38464 0.00000 0.00000 -0.00006 -0.00006 -1.38469 D19 0.00102 0.00000 0.00000 -0.00049 -0.00049 0.00054 D20 -1.77983 0.00000 0.00000 -0.00011 -0.00011 -1.77994 D21 -0.45601 0.00000 0.00000 -0.00035 -0.00035 -0.45636 D22 1.78922 0.00000 0.00000 -0.00025 -0.00025 1.78897 D23 1.78089 0.00000 0.00000 -0.00027 -0.00027 1.78062 D24 0.00004 0.00000 0.00000 0.00011 0.00011 0.00014 D25 1.32386 0.00000 0.00000 -0.00014 -0.00014 1.32372 D26 -2.71411 0.00000 0.00000 -0.00004 -0.00004 -2.71414 D27 0.45766 0.00000 0.00000 -0.00042 -0.00042 0.45724 D28 -1.32318 0.00000 0.00000 -0.00005 -0.00005 -1.32323 D29 0.00063 0.00000 0.00000 -0.00029 -0.00029 0.00035 D30 2.24586 0.00000 0.00000 -0.00019 -0.00019 2.24567 D31 -1.78747 0.00000 0.00000 -0.00046 -0.00046 -1.78793 D32 2.71486 0.00000 0.00000 -0.00008 -0.00008 2.71478 D33 -2.24450 0.00000 0.00000 -0.00032 -0.00032 -2.24483 D34 0.00072 0.00000 0.00000 -0.00022 -0.00022 0.00050 D35 2.15213 0.00000 0.00000 0.00044 0.00044 2.15257 D36 0.90791 0.00001 0.00000 0.00046 0.00046 0.90837 D37 3.08697 0.00000 0.00000 0.00047 0.00047 3.08744 D38 3.05360 0.00001 0.00000 0.00038 0.00038 3.05398 D39 -1.05052 0.00000 0.00000 0.00039 0.00039 -1.05013 D40 -1.23628 0.00000 0.00000 0.00037 0.00037 -1.23592 D41 0.94278 0.00000 0.00000 0.00037 0.00037 0.94315 D42 -1.04079 0.00000 0.00000 0.00009 0.00009 -1.04069 D43 1.91853 0.00000 0.00000 0.00017 0.00017 1.91870 D44 -2.97180 0.00000 0.00000 0.00011 0.00011 -2.97170 D45 -0.01249 0.00000 0.00000 0.00018 0.00018 -0.01231 D46 0.58428 0.00000 0.00000 0.00000 0.00000 0.58428 D47 -2.73959 0.00000 0.00000 0.00007 0.00007 -2.73952 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.414159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.115 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3325 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1144 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,13) 2.275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.712 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1414 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.3419 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9169 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.9639 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7706 -DE/DX = 0.0 ! ! A7 A(3,2,7) 102.076 -DE/DX = 0.0 ! ! A8 A(7,2,13) 113.366 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8834 -DE/DX = 0.0 ! ! A10 A(2,3,8) 89.5846 -DE/DX = 0.0 ! ! A11 A(2,3,15) 90.0778 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.9093 -DE/DX = 0.0 ! ! A13 A(4,3,13) 98.5895 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.6491 -DE/DX = 0.0 ! ! A15 A(8,3,15) 114.2085 -DE/DX = 0.0 ! ! A16 A(13,3,15) 117.0648 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.8915 -DE/DX = 0.0 ! ! A18 A(3,4,9) 120.897 -DE/DX = 0.0 ! ! A19 A(3,4,14) 98.6363 -DE/DX = 0.0 ! ! A20 A(3,4,16) 120.6482 -DE/DX = 0.0 ! ! A21 A(5,4,9) 89.6296 -DE/DX = 0.0 ! ! A22 A(5,4,16) 90.0599 -DE/DX = 0.0 ! ! A23 A(9,4,14) 73.4705 -DE/DX = 0.0 ! ! A24 A(9,4,16) 114.2076 -DE/DX = 0.0 ! ! A25 A(14,4,16) 117.0382 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9413 -DE/DX = 0.0 ! ! A27 A(4,5,10) 102.0602 -DE/DX = 0.0 ! ! A28 A(6,5,10) 120.9553 -DE/DX = 0.0 ! ! A29 A(6,5,14) 121.763 -DE/DX = 0.0 ! ! A30 A(10,5,14) 113.3673 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7152 -DE/DX = 0.0 ! ! A32 A(1,6,11) 118.3408 -DE/DX = 0.0 ! ! A33 A(5,6,11) 120.139 -DE/DX = 0.0 ! ! A34 A(2,13,8) 81.3682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6135 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 170.2586 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.4469 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -109.9448 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 0.7003 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 156.9948 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0171 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -169.723 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 169.7594 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) 0.0192 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.1171 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -175.0486 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 70.7428 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -176.9739 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 60.0946 -DE/DX = 0.0 ! ! D16 D(7,2,3,15) -54.114 -DE/DX = 0.0 ! ! D17 D(1,2,13,8) 122.7238 -DE/DX = 0.0 ! ! D18 D(7,2,13,8) -79.3339 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0587 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -101.9765 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -26.1272 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 102.5146 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 102.0373 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 0.0022 -DE/DX = 0.0 ! ! D25 D(8,3,4,14) 75.8514 -DE/DX = 0.0 ! ! D26 D(8,3,4,16) -155.5068 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 26.2223 -DE/DX = 0.0 ! ! D28 D(13,3,4,9) -75.8129 -DE/DX = 0.0 ! ! D29 D(13,3,4,14) 0.0364 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 128.6782 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -102.4147 -DE/DX = 0.0 ! ! D32 D(15,3,4,9) 155.5502 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -128.6006 -DE/DX = 0.0 ! ! D34 D(15,3,4,16) 0.0412 -DE/DX = 0.0 ! ! D35 D(8,3,13,2) 123.3078 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 52.0193 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 176.8703 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) 174.9585 -DE/DX = 0.0 ! ! D39 D(9,4,5,10) -60.1906 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -70.8338 -DE/DX = 0.0 ! ! D41 D(16,4,5,10) 54.0171 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -59.6327 -DE/DX = 0.0 ! ! D43 D(4,5,6,11) 109.9236 -DE/DX = 0.0 ! ! D44 D(10,5,6,1) -170.2719 -DE/DX = 0.0 ! ! D45 D(10,5,6,11) -0.7156 -DE/DX = 0.0 ! ! D46 D(14,5,6,1) 33.4768 -DE/DX = 0.0 ! ! D47 D(14,5,6,11) -156.9669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285856 0.657546 0.300083 2 6 0 0.441053 1.395385 -0.503416 3 6 0 -1.429109 0.744258 0.239478 4 6 0 -1.480949 -0.636539 0.236699 5 6 0 0.335386 -1.423163 -0.506954 6 6 0 1.232878 -0.752546 0.298450 7 1 0 0.366365 2.469220 -0.394656 8 1 0 -1.926718 1.321084 -0.529981 9 1 0 -2.020337 -1.171144 -0.535134 10 1 0 0.180598 -2.488678 -0.400685 11 1 0 1.790623 -1.292034 1.063464 12 1 0 1.882697 1.151903 1.066096 13 1 0 0.122048 1.038095 -1.477571 14 1 0 0.044893 -1.040873 -1.480562 15 1 0 -1.254683 1.288499 1.159777 16 1 0 -1.348618 -1.195994 1.154916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.717025 2.115033 0.000000 4 C 3.055141 2.893196 1.381773 0.000000 5 C 2.425707 2.820530 2.892804 2.114443 0.000000 6 C 1.411089 2.425610 3.054516 2.717007 1.379817 7 H 2.147158 1.081910 2.569309 3.668368 3.894126 8 H 3.383773 2.369086 1.082780 2.149139 3.556478 9 H 3.869445 3.556194 2.149032 1.082805 2.369332 10 H 3.407550 3.894141 3.667810 2.568543 1.081930 11 H 2.153696 3.390970 3.897706 3.437499 2.145023 12 H 1.089672 2.144992 3.437664 3.898788 3.391110 13 H 2.158545 1.085540 2.332528 2.883180 2.654318 14 H 2.755959 2.654639 2.884078 2.332523 1.085562 15 H 2.755270 2.377637 1.083316 2.146868 3.558008 16 H 3.332688 3.559246 2.146878 1.083339 2.376823 6 7 8 9 10 6 C 0.000000 7 H 3.407495 0.000000 8 H 3.869016 2.568026 0.000000 9 H 3.384300 4.355265 2.493991 0.000000 10 H 2.147146 4.961381 4.355661 2.568673 0.000000 11 H 1.089667 4.278044 4.815193 4.134434 2.483520 12 H 2.153712 2.483623 4.133731 4.816032 4.278133 13 H 2.755828 1.811219 2.274962 3.218500 3.687986 14 H 2.158546 3.688264 3.220201 2.275077 1.811267 15 H 3.331022 2.537353 1.818784 3.083633 4.331528 16 H 2.755776 4.333144 3.083628 1.818816 2.535631 11 12 13 14 15 11 H 0.000000 12 H 2.445673 0.000000 13 H 3.830210 3.095655 0.000000 14 H 3.095598 3.830308 2.080402 0.000000 15 H 3.992783 3.141749 2.985581 3.753166 0.000000 16 H 3.142041 3.995236 3.752866 2.985243 2.486273 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 1.261968 -0.702868 -0.284882 2 6 0 0.382851 -1.409472 0.509832 3 6 0 -1.454872 -0.693968 -0.254492 4 6 0 -1.458133 0.687801 -0.253586 5 6 0 0.376371 1.411051 0.509549 6 6 0 1.258614 0.708217 -0.285162 7 1 0 0.271646 -2.480160 0.401252 8 1 0 -1.980990 -1.251915 0.509908 9 1 0 -1.986927 1.242068 0.511679 10 1 0 0.260354 2.481207 0.400561 11 1 0 1.843464 1.226740 -1.044411 12 1 0 1.849528 -1.218926 -1.043725 13 1 0 0.065802 -1.039891 1.480032 14 1 0 0.061803 1.040507 1.480213 15 1 0 -1.289479 -1.245229 -1.172277 16 1 0 -1.296002 1.241035 -1.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992266 3.8660774 2.4555716 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42077 -0.30426 -0.28764 -0.26953 0.18332 2 1PX -0.08936 -0.01562 0.08266 -0.14944 0.01640 3 1PY 0.06831 -0.06935 0.20487 -0.20431 -0.12106 4 1PZ 0.05896 -0.01164 -0.06470 0.17740 0.00865 5 2 C 1S 0.34935 -0.08964 -0.47049 0.36875 0.04121 6 1PX 0.04125 -0.11777 -0.05597 -0.05829 0.16475 7 1PY 0.09856 -0.04009 0.01101 -0.08505 0.02344 8 1PZ -0.05785 0.03553 0.05753 0.12101 -0.05073 9 3 C 1S 0.27703 0.50607 -0.11973 -0.12822 -0.40896 10 1PX 0.04578 -0.04518 -0.03295 0.05756 0.03621 11 1PY 0.06296 0.14397 0.08498 -0.08295 0.27854 12 1PZ 0.01262 -0.00500 -0.01091 0.06218 0.00334 13 4 C 1S 0.27706 0.50625 0.11900 -0.12789 0.40902 14 1PX 0.04609 -0.04448 0.03270 0.05721 -0.03765 15 1PY -0.06275 -0.14405 0.08536 0.08338 0.27831 16 1PZ 0.01252 -0.00518 0.01095 0.06223 -0.00303 17 5 C 1S 0.34936 -0.08895 0.47067 0.36862 -0.04147 18 1PX 0.04167 -0.11792 0.05607 -0.05869 -0.16485 19 1PY -0.09836 0.03956 0.01123 0.08482 0.02271 20 1PZ -0.05782 0.03543 -0.05757 0.12102 0.05067 21 6 C 1S 0.42075 -0.30385 0.28802 -0.26967 -0.18312 22 1PX -0.08902 -0.01608 -0.08357 -0.15036 -0.01564 23 1PY -0.06872 0.06956 0.20444 0.20357 -0.12127 24 1PZ 0.05900 -0.01157 0.06467 0.17733 -0.00876 25 7 H 1S 0.12144 -0.01645 -0.22677 0.21655 -0.00740 26 8 H 1S 0.11321 0.21062 -0.07952 -0.01914 -0.28971 27 9 H 1S 0.11322 0.21074 0.07916 -0.01897 0.28969 28 10 H 1S 0.12146 -0.01612 0.22684 0.21648 0.00729 29 11 H 1S 0.13872 -0.12355 0.13527 -0.18308 -0.11903 30 12 H 1S 0.13872 -0.12374 -0.13510 -0.18301 0.11922 31 13 H 1S 0.16155 -0.00782 -0.17522 0.23631 -0.03410 32 14 H 1S 0.16154 -0.00761 0.17527 0.23627 0.03389 33 15 H 1S 0.11893 0.19656 -0.08220 -0.05956 -0.27192 34 16 H 1S 0.11893 0.19669 0.08197 -0.05931 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28055 -0.00134 0.02507 -0.01989 -0.01982 2 1PX -0.07086 -0.13094 0.20761 0.18576 0.14069 3 1PY 0.16655 0.29696 0.03843 0.28652 -0.05493 4 1PZ 0.11732 0.23153 -0.13241 -0.16014 -0.07113 5 2 C 1S 0.23978 -0.06016 -0.00932 -0.00419 0.02869 6 1PX -0.14974 -0.01635 -0.08300 -0.24094 -0.00985 7 1PY -0.11945 0.34622 -0.09897 -0.04858 -0.04970 8 1PZ 0.25301 0.15525 0.15866 0.30675 0.14778 9 3 C 1S -0.14383 -0.01039 -0.00302 -0.02076 0.02206 10 1PX 0.03152 0.00537 -0.20013 0.11039 0.11436 11 1PY 0.09382 0.09563 -0.04546 -0.19047 0.56166 12 1PZ 0.04989 0.13632 0.42609 -0.22210 -0.02966 13 4 C 1S 0.14382 -0.01033 -0.00308 -0.02077 0.02207 14 1PX -0.03215 0.00580 -0.20026 0.10945 0.11706 15 1PY 0.09354 -0.09575 0.04391 0.19129 -0.56108 16 1PZ -0.04956 0.13633 0.42622 -0.22187 -0.03018 17 5 C 1S -0.23983 -0.06007 -0.00915 -0.00427 0.02887 18 1PX 0.15009 -0.01473 -0.08327 -0.24107 -0.00976 19 1PY -0.11890 -0.34622 0.09856 0.04772 0.04838 20 1PZ -0.25299 0.15548 0.15892 0.30670 0.14803 21 6 C 1S 0.28063 -0.00139 0.02503 -0.01991 -0.01973 22 1PX 0.07006 -0.12952 0.20773 0.18713 0.13991 23 1PY 0.16670 -0.29752 -0.03753 -0.28571 0.05551 24 1PZ -0.11747 0.23171 -0.13227 -0.16012 -0.07055 25 7 H 1S 0.18741 -0.26315 0.05775 0.03524 0.03437 26 8 H 1S -0.07763 0.02113 0.28216 -0.07452 -0.25529 27 9 H 1S 0.07771 0.02128 0.28215 -0.07457 -0.25514 28 10 H 1S -0.18744 -0.26312 0.05772 0.03528 0.03344 29 11 H 1S 0.25962 -0.24394 0.13827 0.04722 0.10198 30 12 H 1S -0.25959 -0.24387 0.13840 0.04719 0.10247 31 13 H 1S 0.24393 0.14803 0.10451 0.23689 0.10507 32 14 H 1S -0.24391 0.14811 0.10473 0.23675 0.10557 33 15 H 1S -0.12486 -0.11912 -0.24206 0.19876 -0.16995 34 16 H 1S 0.12466 -0.11919 -0.24209 0.19874 -0.17014 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 0.02310 -0.06561 0.04690 -0.02035 2 1PX -0.14271 0.28505 -0.25127 0.04099 -0.14732 3 1PY 0.00368 -0.18389 0.02463 0.38730 -0.00608 4 1PZ 0.20112 0.27639 0.20648 0.19850 0.13730 5 2 C 1S 0.05078 -0.00694 0.05269 0.00579 0.01050 6 1PX 0.08621 0.31268 0.11396 0.07504 0.10611 7 1PY 0.48486 0.04714 -0.01108 -0.32979 -0.05633 8 1PZ 0.11768 0.22644 -0.29454 -0.03775 -0.23670 9 3 C 1S 0.02235 0.01008 0.00112 0.00362 0.00035 10 1PX -0.00008 -0.30311 0.11932 -0.16866 -0.15843 11 1PY -0.00273 -0.03478 -0.00142 0.10824 -0.00161 12 1PZ 0.04563 -0.18956 -0.26990 -0.04886 0.37571 13 4 C 1S -0.02233 0.01002 -0.00109 0.00355 -0.00035 14 1PX 0.00045 -0.30340 -0.11903 -0.16796 0.15866 15 1PY -0.00430 0.03356 -0.00227 -0.10900 -0.00035 16 1PZ -0.04536 -0.18961 0.26991 -0.04956 -0.37570 17 5 C 1S -0.05071 -0.00707 -0.05268 0.00570 -0.01052 18 1PX -0.08865 0.31304 -0.11376 0.07323 -0.10608 19 1PY 0.48454 -0.04535 -0.01171 0.33006 -0.05757 20 1PZ -0.11754 0.22631 0.29472 -0.03702 0.23686 21 6 C 1S -0.06371 0.02311 0.06554 0.04700 0.02025 22 1PX 0.14290 0.28434 0.25104 0.04349 0.14710 23 1PY 0.00443 0.18538 0.02619 -0.38702 -0.00468 24 1PZ -0.20150 0.27615 -0.20684 0.19816 -0.13792 25 7 H 1S -0.34729 -0.08492 0.05367 0.26979 0.06225 26 8 H 1S 0.03466 0.02501 -0.20550 -0.00861 0.28231 27 9 H 1S -0.03528 0.02497 0.20547 -0.00905 -0.28241 28 10 H 1S 0.34740 -0.08476 -0.05389 0.26965 -0.06293 29 11 H 1S 0.12709 0.05444 0.27272 -0.22219 0.16221 30 12 H 1S -0.12680 0.05435 -0.27247 -0.22282 -0.16172 31 13 H 1S 0.18681 0.09125 -0.20032 -0.15885 -0.18434 32 14 H 1S -0.18657 0.09122 0.20052 -0.15818 0.18477 33 15 H 1S -0.02485 0.09161 0.19990 -0.03157 -0.27938 34 16 H 1S 0.02416 0.09178 -0.19982 -0.03111 0.27936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03066 0.09826 1 1 C 1S -0.00034 0.00637 -0.00423 -0.01678 0.05368 2 1PX 0.21280 0.33789 -0.22822 -0.34412 0.30362 3 1PY -0.03508 -0.02033 0.04674 0.00853 -0.00213 4 1PZ 0.25949 0.29207 -0.20848 -0.29307 0.29859 5 2 C 1S -0.05827 -0.04340 -0.08128 0.01803 0.04915 6 1PX 0.46889 0.02699 0.48003 0.03145 -0.34799 7 1PY -0.15956 -0.03535 -0.14352 0.00615 0.09727 8 1PZ 0.26394 -0.04727 0.28391 0.02227 -0.18001 9 3 C 1S 0.02692 0.07460 0.04550 -0.06993 -0.05840 10 1PX -0.20931 0.48140 0.21549 -0.48685 -0.34845 11 1PY -0.02497 -0.09851 -0.04185 0.06910 0.05551 12 1PZ -0.10562 0.18781 0.09143 -0.19686 -0.14648 13 4 C 1S -0.02422 0.07559 0.04519 0.07025 0.05852 14 1PX 0.22645 0.47313 0.21268 0.48753 0.34846 15 1PY -0.02042 0.10139 0.04243 0.07143 0.05707 16 1PZ 0.11228 0.18377 0.09025 0.19720 0.14645 17 5 C 1S 0.05674 -0.04554 -0.08127 -0.01841 -0.04933 18 1PX -0.46686 0.04349 0.47950 -0.02902 0.34789 19 1PY -0.16038 0.04120 0.14577 0.00671 0.09907 20 1PZ -0.26508 -0.03777 0.28358 -0.02083 0.17996 21 6 C 1S 0.00059 0.00639 -0.00429 0.01678 -0.05367 22 1PX -0.20034 0.34545 -0.22959 0.34303 -0.30377 23 1PY -0.03543 0.02336 -0.04795 0.01005 -0.00370 24 1PZ -0.24871 0.30110 -0.20965 0.29194 -0.29855 25 7 H 1S 0.04146 0.00802 0.00709 0.00184 0.02127 26 8 H 1S 0.05238 0.00922 0.04847 0.04316 -0.00076 27 9 H 1S -0.05193 0.01096 0.04862 -0.04292 0.00084 28 10 H 1S -0.04113 0.00943 0.00711 -0.00187 -0.02127 29 11 H 1S 0.05359 -0.00757 -0.03353 -0.01110 0.00103 30 12 H 1S -0.05381 -0.00574 -0.03353 0.01087 -0.00102 31 13 H 1S -0.00838 -0.09692 0.01180 0.07275 -0.01729 32 14 H 1S 0.00482 -0.09717 0.01220 -0.07274 0.01731 33 15 H 1S 0.07602 0.02210 0.04260 0.03132 0.00193 34 16 H 1S -0.07531 0.02489 0.04289 -0.03121 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14342 0.07198 -0.00643 0.02411 -0.24154 2 1PX 0.05574 -0.29658 0.00677 -0.00115 0.07165 3 1PY 0.56933 -0.06309 -0.03685 -0.01769 0.15090 4 1PZ -0.04739 0.29512 0.00624 0.00468 -0.06947 5 2 C 1S 0.03956 -0.14400 -0.02897 -0.01906 0.14515 6 1PX 0.12942 -0.22010 -0.00095 -0.00915 0.10806 7 1PY 0.22618 -0.08974 0.00225 -0.03996 0.40414 8 1PZ -0.02695 0.31174 -0.00541 -0.01824 0.08017 9 3 C 1S 0.01090 0.00311 0.20552 -0.02280 0.01627 10 1PX 0.00017 0.01144 0.06474 0.17293 0.00059 11 1PY 0.02358 -0.00172 0.62732 0.02868 -0.01603 12 1PZ 0.00049 -0.00454 0.03071 -0.39885 -0.04772 13 4 C 1S -0.01086 0.00309 -0.20483 -0.02707 0.01620 14 1PX -0.00028 0.01140 -0.07148 0.17139 0.00040 15 1PY 0.02360 0.00201 0.62759 -0.01396 0.01642 16 1PZ -0.00048 -0.00452 -0.02135 -0.39970 -0.04770 17 5 C 1S -0.03959 -0.14407 0.02944 -0.01829 0.14568 18 1PX -0.13060 -0.22046 0.00116 -0.00923 0.11054 19 1PY 0.22569 0.08880 0.00161 0.04002 -0.40382 20 1PZ 0.02709 0.31197 0.00569 -0.01837 0.07966 21 6 C 1S -0.14336 0.07233 0.00605 0.02410 -0.24245 22 1PX -0.05860 -0.29683 -0.00649 -0.00120 0.07294 23 1PY 0.56912 0.06148 -0.03717 0.01679 -0.15052 24 1PZ 0.04731 0.29524 -0.00642 0.00447 -0.06988 25 7 H 1S 0.24689 0.04548 0.02674 -0.02788 0.29830 26 8 H 1S 0.00906 0.00543 0.16095 0.41414 0.02802 27 9 H 1S -0.00908 0.00530 -0.16992 0.41067 0.02791 28 10 H 1S -0.24693 0.04565 -0.02641 -0.02859 0.29805 29 11 H 1S -0.11072 0.31071 0.01461 -0.02062 0.16617 30 12 H 1S 0.11085 0.31077 -0.01442 -0.02095 0.16608 31 13 H 1S -0.07528 -0.20579 0.01924 0.03877 -0.28625 32 14 H 1S 0.07514 -0.20592 -0.01993 0.03850 -0.28596 33 15 H 1S 0.00325 -0.00745 0.17048 -0.36382 -0.06334 34 16 H 1S -0.00331 -0.00751 -0.16281 -0.36757 -0.06343 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35255 -0.34035 -0.00657 -0.07375 -0.15157 2 1PX -0.24875 -0.13158 0.05815 -0.04260 0.07929 3 1PY -0.03187 -0.05552 0.03310 0.00461 -0.28421 4 1PZ 0.17406 0.15576 -0.08034 0.07041 -0.10150 5 2 C 1S -0.21358 0.16663 0.39959 -0.00848 -0.18674 6 1PX -0.23221 -0.01968 -0.04567 -0.01078 0.05012 7 1PY -0.03968 0.11589 -0.14257 0.01542 0.36997 8 1PZ 0.34126 0.15097 0.14483 -0.01121 0.00758 9 3 C 1S -0.00716 0.08904 0.09904 -0.47071 -0.02686 10 1PX 0.01916 -0.03855 -0.02231 0.13196 -0.00488 11 1PY -0.00756 0.02372 -0.06812 -0.03069 -0.04028 12 1PZ 0.00293 0.01457 -0.01948 -0.06233 0.02912 13 4 C 1S 0.00708 -0.08910 0.09943 0.47080 0.02680 14 1PX -0.01923 0.03847 -0.02267 -0.13194 0.00504 15 1PY -0.00771 0.02389 0.06776 -0.03136 -0.04025 16 1PZ -0.00258 -0.01449 -0.01966 0.06235 -0.02909 17 5 C 1S 0.21323 -0.16699 0.39968 0.00809 0.18646 18 1PX 0.23189 0.01921 -0.04616 0.01076 -0.05160 19 1PY -0.03780 0.11572 0.14287 0.01530 0.36956 20 1PZ -0.34139 -0.15146 0.14475 0.01112 -0.00799 21 6 C 1S -0.35204 0.34006 -0.00591 0.07387 0.15128 22 1PX 0.24854 0.13174 0.05843 0.04257 -0.07799 23 1PY -0.03045 -0.05515 -0.03322 0.00492 -0.28473 24 1PZ -0.17375 -0.15563 -0.08065 -0.07044 0.10175 25 7 H 1S 0.14820 0.00161 -0.38427 0.00032 0.43442 26 8 H 1S 0.00299 -0.07171 -0.07826 0.40765 -0.02320 27 9 H 1S -0.00324 0.07174 -0.07823 -0.40781 0.02317 28 10 H 1S -0.14889 -0.00122 -0.38466 0.00010 -0.43408 29 11 H 1S 0.04822 -0.39958 -0.05207 -0.11441 0.11044 30 12 H 1S -0.04833 0.39995 -0.05149 0.11423 -0.11008 31 13 H 1S -0.20111 -0.31391 -0.32124 -0.00296 0.02484 32 14 H 1S 0.20161 0.31441 -0.32107 0.00323 -0.02449 33 15 H 1S 0.00460 -0.03596 -0.10338 0.25300 0.01893 34 16 H 1S -0.00420 0.03605 -0.10372 -0.25304 -0.01879 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29805 -0.01246 0.01772 -0.06275 2 1PX -0.06865 0.01090 0.03834 -0.19817 3 1PY 0.24344 -0.02380 -0.01462 0.05164 4 1PZ 0.12811 -0.01440 -0.02834 0.26124 5 2 C 1S 0.09244 0.00271 0.10154 -0.31182 6 1PX 0.12705 0.00397 -0.04633 0.02386 7 1PY -0.14315 0.02445 0.01092 -0.08965 8 1PZ -0.22872 0.01115 0.05675 -0.17364 9 3 C 1S -0.04535 0.10279 -0.36062 0.06495 10 1PX 0.00370 0.16478 0.04934 0.01040 11 1PY 0.03334 0.00963 0.27301 -0.01631 12 1PZ 0.00757 -0.45053 0.05369 0.00104 13 4 C 1S -0.04505 -0.11238 -0.35768 -0.06463 14 1PX 0.00388 -0.16322 0.05511 -0.01036 15 1PY -0.03326 0.00095 -0.27276 -0.01610 16 1PZ 0.00738 0.45170 0.04130 -0.00112 17 5 C 1S 0.09239 0.00030 0.10188 0.31151 18 1PX 0.12626 -0.00531 -0.04619 -0.02323 19 1PY 0.14332 0.02426 -0.01175 -0.08961 20 1PZ -0.22864 -0.00970 0.05727 0.17358 21 6 C 1S -0.29831 0.01280 0.01761 0.06279 22 1PX -0.06750 -0.00974 0.03875 0.19778 23 1PY -0.24344 -0.02357 0.01545 0.05249 24 1PZ 0.12830 0.01363 -0.02904 -0.26125 25 7 H 1S -0.19936 0.02334 -0.06183 0.10427 26 8 H 1S 0.04102 0.27555 0.32781 -0.05609 27 9 H 1S 0.04087 -0.26655 0.33490 0.05579 28 10 H 1S -0.19903 -0.02533 -0.06136 -0.10412 29 11 H 1S 0.39645 0.01033 -0.05180 -0.28372 30 12 H 1S 0.39629 -0.01157 -0.05109 0.28374 31 13 H 1S 0.17212 -0.01775 -0.12807 0.38458 32 14 H 1S 0.17185 0.01423 -0.12885 -0.38423 33 15 H 1S 0.04592 -0.42137 0.37994 -0.05691 34 16 H 1S 0.04558 0.43119 0.36844 0.05657 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05286 1.00965 3 1PY -0.02887 -0.02689 0.99296 4 1PZ -0.03460 -0.00532 0.02304 1.05064 5 2 C 1S 0.29855 -0.36354 -0.23967 0.25178 1.12397 6 1PX 0.33348 0.19769 -0.30590 0.62747 -0.03112 7 1PY 0.25683 -0.34340 -0.06798 0.12916 -0.03056 8 1PZ -0.27031 0.51638 0.18192 0.07719 0.03544 9 3 C 1S -0.00181 0.02101 -0.00423 0.02367 0.01368 10 1PX -0.00221 -0.00766 -0.00051 -0.01317 0.13446 11 1PY 0.00067 -0.02389 0.00593 -0.02099 -0.01911 12 1PZ 0.00572 0.00274 -0.00784 0.00325 0.04801 13 4 C 1S -0.00624 0.03933 -0.00569 0.02949 -0.00428 14 1PX -0.01330 0.21602 -0.02263 0.17245 -0.03244 15 1PY -0.00015 0.02978 -0.00575 0.02499 -0.00098 16 1PZ -0.00548 0.08622 -0.01086 0.06737 -0.01399 17 5 C 1S -0.00276 -0.00707 -0.00750 -0.01581 -0.03375 18 1PX -0.00245 0.00223 -0.02569 -0.02076 0.04130 19 1PY 0.01310 0.01871 0.01551 0.00109 0.02955 20 1PZ -0.00891 -0.01478 0.00065 -0.01487 0.01848 21 6 C 1S 0.28491 0.01543 0.48762 0.03080 -0.00277 22 1PX 0.01773 0.36972 0.01604 0.24249 -0.00711 23 1PY -0.48752 -0.01111 -0.64803 -0.01575 0.00746 24 1PZ 0.03098 0.24233 0.01729 0.31149 -0.01580 25 7 H 1S -0.01343 0.01602 0.00256 -0.00267 0.55288 26 8 H 1S 0.00800 0.03164 -0.00786 0.03353 -0.00043 27 9 H 1S 0.00203 -0.00866 0.00210 -0.00719 0.00895 28 10 H 1S 0.04892 0.00291 0.06705 0.00969 0.01343 29 11 H 1S -0.01954 -0.00762 -0.01996 -0.01002 0.03982 30 12 H 1S 0.56720 0.42653 -0.37917 -0.56395 -0.01270 31 13 H 1S 0.00167 0.02990 0.00614 0.00067 0.55216 32 14 H 1S -0.01652 -0.03877 -0.01718 -0.03440 0.00452 33 15 H 1S 0.00072 0.02818 -0.00421 0.02074 0.00667 34 16 H 1S 0.00161 -0.00246 -0.00099 -0.00103 0.00883 6 7 8 9 10 6 1PX 0.98526 7 1PY -0.00319 1.08814 8 1PZ -0.02449 0.04787 1.07116 9 3 C 1S -0.10896 0.04794 -0.06670 1.11902 10 1PX -0.40012 0.14809 -0.22225 -0.01100 1.02281 11 1PY 0.08488 -0.01679 0.04945 -0.05840 0.00967 12 1PZ -0.17393 0.05757 -0.09441 -0.00612 -0.03906 13 4 C 1S -0.00868 -0.00410 -0.01257 0.30557 0.07282 14 1PX 0.00875 -0.00741 -0.01813 0.07508 0.66171 15 1PY -0.02249 0.01010 -0.01460 -0.49418 0.05476 16 1PZ 0.00308 -0.00283 -0.00977 0.02992 0.22474 17 5 C 1S 0.04146 -0.02936 0.01853 -0.00427 -0.03247 18 1PX -0.22927 0.07162 -0.12799 -0.00869 0.00858 19 1PY -0.07282 0.02695 -0.04493 0.00406 0.00736 20 1PZ -0.12797 0.04424 -0.11514 -0.01253 -0.01823 21 6 C 1S -0.00238 -0.01312 -0.00890 -0.00625 -0.01328 22 1PX 0.00220 -0.01881 -0.01476 0.03930 0.21626 23 1PY 0.02562 0.01554 -0.00073 0.00588 0.02378 24 1PZ -0.02081 -0.00120 -0.01490 0.02946 0.17265 25 7 H 1S -0.07091 -0.80691 -0.10544 -0.00498 -0.00257 26 8 H 1S -0.02493 0.00033 -0.01256 0.55476 -0.38287 27 9 H 1S -0.03438 0.01407 -0.02079 -0.00970 -0.01898 28 10 H 1S -0.01325 0.00993 -0.00218 0.00903 -0.00549 29 11 H 1S 0.05907 0.02681 -0.01998 0.00346 0.00329 30 12 H 1S -0.01420 -0.00704 0.02010 0.00420 0.02528 31 13 H 1S -0.24789 0.30616 0.70748 0.00532 0.02228 32 14 H 1S -0.00090 0.01640 0.00241 -0.00851 -0.05389 33 15 H 1S -0.01387 0.00269 -0.01078 0.55445 0.14554 34 16 H 1S -0.03348 0.01335 -0.01846 -0.00745 -0.01684 11 12 13 14 15 11 1PY 1.02279 12 1PZ 0.00801 1.11570 13 4 C 1S 0.49446 0.03063 1.11900 14 1PX -0.04878 0.22474 -0.01125 1.02289 15 1PY -0.64641 0.02007 0.05836 -0.00964 1.02272 16 1PZ -0.02010 0.19353 -0.00603 -0.03896 -0.00830 17 5 C 1S 0.00085 -0.01398 0.01375 0.13455 0.01974 18 1PX 0.02249 0.00300 -0.10896 -0.39932 -0.08664 19 1PY 0.01025 0.00282 -0.04853 -0.14997 -0.01785 20 1PZ 0.01451 -0.00982 -0.06671 -0.22179 -0.05037 21 6 C 1S 0.00009 -0.00547 -0.00181 -0.00222 -0.00069 22 1PX -0.02883 0.08632 0.02103 -0.00770 0.02387 23 1PY -0.00581 0.01132 0.00435 0.00045 0.00604 24 1PZ -0.02425 0.06745 0.02368 -0.01325 0.02093 25 7 H 1S -0.00106 -0.00026 0.00903 -0.00538 -0.01367 26 8 H 1S -0.39994 0.59487 -0.00972 -0.01903 0.01499 27 9 H 1S -0.01503 -0.01898 0.55472 -0.38474 0.39726 28 10 H 1S 0.01366 -0.00214 -0.00498 -0.00256 0.00106 29 11 H 1S -0.00006 0.00161 0.00421 0.02531 0.00148 30 12 H 1S -0.00136 0.00860 0.00346 0.00329 0.00007 31 13 H 1S 0.00140 0.01240 -0.00851 -0.05379 -0.00745 32 14 H 1S 0.00723 -0.01927 0.00532 0.02225 -0.00129 33 15 H 1S -0.39572 -0.69533 -0.00744 -0.01683 0.01199 34 16 H 1S -0.01206 0.00262 0.55445 0.14322 0.39730 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.04804 1.12398 18 1PX -0.17361 -0.03125 0.98511 19 1PY -0.05832 0.03042 0.00268 1.08811 20 1PZ -0.09418 0.03543 -0.02427 -0.04798 1.07118 21 6 C 1S 0.00571 0.29851 0.33460 -0.25539 -0.27032 22 1PX 0.00269 -0.36468 0.19493 0.34483 0.51696 23 1PY 0.00784 0.23801 0.30735 -0.06507 -0.17954 24 1PZ 0.00322 0.25168 0.62786 -0.12628 0.07684 25 7 H 1S -0.00214 0.01342 -0.01320 -0.00998 -0.00218 26 8 H 1S -0.01894 0.00898 -0.03439 -0.01427 -0.02080 27 9 H 1S 0.59550 -0.00045 -0.02487 -0.00045 -0.01251 28 10 H 1S -0.00023 0.55287 -0.07458 0.80655 -0.10574 29 11 H 1S 0.00860 -0.01270 -0.01421 0.00699 0.02011 30 12 H 1S 0.00160 0.03982 0.05915 -0.02656 -0.02003 31 13 H 1S -0.01921 0.00453 -0.00081 -0.01641 0.00243 32 14 H 1S 0.01236 0.55216 -0.24598 -0.30694 0.70781 33 15 H 1S 0.00268 0.00880 -0.03332 -0.01346 -0.01838 34 16 H 1S -0.69489 0.00668 -0.01394 -0.00275 -0.01083 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.05271 1.00947 23 1PY 0.02911 0.02698 0.99321 24 1PZ -0.03461 -0.00515 -0.02303 1.05074 25 7 H 1S 0.04892 0.00325 -0.06704 0.00973 0.86533 26 8 H 1S 0.00204 -0.00863 -0.00214 -0.00717 0.00682 27 9 H 1S 0.00803 0.03156 0.00804 0.03351 -0.00197 28 10 H 1S -0.01343 0.01606 -0.00248 -0.00265 0.00219 29 11 H 1S 0.56720 0.42457 0.38096 -0.56423 -0.01274 30 12 H 1S -0.01954 -0.00770 0.01993 -0.01000 -0.01991 31 13 H 1S -0.01653 -0.03885 0.01699 -0.03438 -0.00634 32 14 H 1S 0.00167 0.02995 -0.00600 0.00069 0.00059 33 15 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00618 34 16 H 1S 0.00072 0.02829 0.00437 0.02084 -0.00233 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S -0.02605 0.86255 28 10 H 1S -0.00197 0.00680 0.86534 29 11 H 1S 0.00247 0.00014 -0.01991 0.86249 30 12 H 1S 0.00015 0.00247 -0.01274 -0.01510 0.86250 31 13 H 1S 0.00611 0.00586 0.00060 0.00759 0.07759 32 14 H 1S 0.00584 0.00610 -0.00635 0.07757 0.00759 33 15 H 1S -0.01059 0.07693 -0.00232 0.00308 0.00670 34 16 H 1S 0.07690 -0.01060 0.00620 0.00669 0.00308 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.04884 0.85080 33 15 H 1S 0.00105 0.00253 0.85614 34 16 H 1S 0.00253 0.00104 -0.02616 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00965 3 1PY 0.00000 0.00000 0.99296 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98526 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02279 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02289 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98511 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00947 23 1PY 0.00000 0.00000 0.99321 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00965 3 1PY 0.99296 4 1PZ 1.05064 5 2 C 1S 1.12397 6 1PX 0.98526 7 1PY 1.08814 8 1PZ 1.07116 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02279 12 1PZ 1.11570 13 4 C 1S 1.11900 14 1PX 1.02289 15 1PY 1.02272 16 1PZ 1.11574 17 5 C 1S 1.12398 18 1PX 0.98511 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10057 22 1PX 1.00947 23 1PY 0.99321 24 1PZ 1.05074 25 7 H 1S 0.86533 26 8 H 1S 0.86254 27 9 H 1S 0.86255 28 10 H 1S 0.86534 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.85078 32 14 H 1S 0.85080 33 15 H 1S 0.85614 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268379 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.850800 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.856130 Mulliken charges: 1 1 C -0.153811 2 C -0.268534 3 C -0.280318 4 C -0.280354 5 C -0.268379 6 C -0.153986 7 H 0.134670 8 H 0.137458 9 H 0.137446 10 H 0.134655 11 H 0.137508 12 H 0.137499 13 H 0.149219 14 H 0.149200 15 H 0.143856 16 H 0.143870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016312 2 C 0.015355 3 C 0.000996 4 C 0.000961 5 C 0.015477 6 C -0.016477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468682838D+02 E-N=-2.461436553446D+02 KE=-2.102705355480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952670 -0.971431 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751851 -0.777571 6 O -0.656491 -0.680199 7 O -0.619265 -0.613091 8 O -0.588266 -0.586495 9 O -0.530480 -0.499582 10 O -0.512343 -0.489803 11 O -0.501747 -0.505151 12 O -0.462272 -0.453805 13 O -0.461054 -0.480596 14 O -0.440235 -0.447721 15 O -0.429251 -0.457700 16 O -0.327550 -0.360855 17 O -0.325335 -0.354731 18 V 0.017315 -0.260070 19 V 0.030664 -0.254562 20 V 0.098258 -0.218325 21 V 0.184947 -0.168038 22 V 0.193653 -0.188131 23 V 0.209691 -0.151715 24 V 0.210099 -0.237051 25 V 0.216290 -0.211607 26 V 0.218224 -0.178901 27 V 0.224917 -0.243696 28 V 0.229010 -0.244548 29 V 0.234950 -0.245864 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244455 -0.201749 33 V 0.244614 -0.228600 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705355480D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C6H10|PK1615|05-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.2858558376,0.6 575463969,0.3000827165|C,0.4410533844,1.3953846632,-0.5034162077|C,-1. 4291086314,0.7442576168,0.2394779718|C,-1.4809494716,-0.6365394998,0.2 366992033|C,0.3353856074,-1.4231631327,-0.5069539582|C,1.2328776296,-0 .7525464587,0.2984496707|H,0.3663651705,2.469220311,-0.3946559069|H,-1 .9267181082,1.3210844621,-0.5299813108|H,-2.0203365787,-1.1711439154,- 0.5351336433|H,0.1805975748,-2.4886776156,-0.400685339|H,1.790623145,- 1.2920343981,1.0634642948|H,1.8826972568,1.1519034603,1.0660963352|H,0 .1220483506,1.0380954739,-1.4775709788|H,0.0448926335,-1.0408727817,-1 .4805615326|H,-1.2546827033,1.2884988316,1.1597768645|H,-1.3486180968, -1.1959944137,1.1549158207||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28602|RMSD=3.293e-009|RMSF=1.534e-005|Dipole=-0.2083876,0.007773,-0.06 04119|PG=C01 [X(C6H10)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:14:09 2018. 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2858558376,0.6575463969,0.3000827165 C,0,0.4410533844,1.3953846632,-0.5034162077 C,0,-1.4291086314,0.7442576168,0.2394779718 C,0,-1.4809494716,-0.6365394998,0.2366992033 C,0,0.3353856074,-1.4231631327,-0.5069539582 C,0,1.2328776296,-0.7525464587,0.2984496707 H,0,0.3663651705,2.469220311,-0.3946559069 H,0,-1.9267181082,1.3210844621,-0.5299813108 H,0,-2.0203365787,-1.1711439154,-0.5351336433 H,0,0.1805975748,-2.4886776156,-0.400685339 H,0,1.790623145,-1.2920343981,1.0634642948 H,0,1.8826972568,1.1519034603,1.0660963352 H,0,0.1220483506,1.0380954739,-1.4775709788 H,0,0.0448926335,-1.0408727817,-1.4805615326 H,0,-1.2546827033,1.2884988316,1.1597768645 H,0,-1.3486180968,-1.1959944137,1.1549158207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3325 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1144 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.3325 calculate D2E/DX2 analytically ! ! R14 R(4,16) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,14) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.275 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.712 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1414 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 118.3419 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9169 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.9639 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 121.7706 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 102.076 calculate D2E/DX2 analytically ! ! A8 A(7,2,13) 113.366 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8834 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 89.5846 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 90.0778 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.9093 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 98.5895 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 120.6491 calculate D2E/DX2 analytically ! ! A15 A(8,3,15) 114.2085 calculate D2E/DX2 analytically ! ! A16 A(13,3,15) 117.0648 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 109.8915 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 120.897 calculate D2E/DX2 analytically ! ! A19 A(3,4,14) 98.6363 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 120.6482 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 89.6296 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 90.0599 calculate D2E/DX2 analytically ! ! A23 A(9,4,14) 73.4705 calculate D2E/DX2 analytically ! ! A24 A(9,4,16) 114.2076 calculate D2E/DX2 analytically ! ! A25 A(14,4,16) 117.0382 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.9413 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 102.0602 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 120.9553 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 121.763 calculate D2E/DX2 analytically ! ! A30 A(10,5,14) 113.3673 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7152 calculate D2E/DX2 analytically ! ! A32 A(1,6,11) 118.3408 calculate D2E/DX2 analytically ! ! A33 A(5,6,11) 120.139 calculate D2E/DX2 analytically ! ! A34 A(2,13,8) 81.3682 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 170.2586 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -33.4469 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -109.9448 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 0.7003 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 156.9948 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0171 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) -169.723 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 169.7594 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,11) 0.0192 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.1171 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -175.0486 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 70.7428 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -176.9739 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) 60.0946 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,15) -54.114 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,8) 122.7238 calculate D2E/DX2 analytically ! ! D18 D(7,2,13,8) -79.3339 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0587 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -101.9765 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -26.1272 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) 102.5146 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 102.0373 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 0.0022 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,14) 75.8514 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,16) -155.5068 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 26.2223 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,9) -75.8129 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,14) 0.0364 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 128.6782 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) -102.4147 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,9) 155.5502 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -128.6006 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,16) 0.0412 calculate D2E/DX2 analytically ! ! D35 D(8,3,13,2) 123.3078 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 52.0193 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,10) 176.8703 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,6) 174.9585 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,10) -60.1906 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -70.8338 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,10) 54.0171 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -59.6327 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,11) 109.9236 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,1) -170.2719 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,11) -0.7156 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,1) 33.4768 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,11) -156.9669 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 1.285856 0.657546 0.300083 2 6 0 0.441053 1.395385 -0.503416 3 6 0 -1.429109 0.744258 0.239478 4 6 0 -1.480949 -0.636539 0.236699 5 6 0 0.335386 -1.423163 -0.506954 6 6 0 1.232878 -0.752546 0.298450 7 1 0 0.366365 2.469220 -0.394656 8 1 0 -1.926718 1.321084 -0.529981 9 1 0 -2.020337 -1.171144 -0.535134 10 1 0 0.180598 -2.488678 -0.400685 11 1 0 1.790623 -1.292034 1.063464 12 1 0 1.882697 1.151903 1.066096 13 1 0 0.122048 1.038095 -1.477571 14 1 0 0.044893 -1.040873 -1.480562 15 1 0 -1.254683 1.288499 1.159777 16 1 0 -1.348618 -1.195994 1.154916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.717025 2.115033 0.000000 4 C 3.055141 2.893196 1.381773 0.000000 5 C 2.425707 2.820530 2.892804 2.114443 0.000000 6 C 1.411089 2.425610 3.054516 2.717007 1.379817 7 H 2.147158 1.081910 2.569309 3.668368 3.894126 8 H 3.383773 2.369086 1.082780 2.149139 3.556478 9 H 3.869445 3.556194 2.149032 1.082805 2.369332 10 H 3.407550 3.894141 3.667810 2.568543 1.081930 11 H 2.153696 3.390970 3.897706 3.437499 2.145023 12 H 1.089672 2.144992 3.437664 3.898788 3.391110 13 H 2.158545 1.085540 2.332528 2.883180 2.654318 14 H 2.755959 2.654639 2.884078 2.332523 1.085562 15 H 2.755270 2.377637 1.083316 2.146868 3.558008 16 H 3.332688 3.559246 2.146878 1.083339 2.376823 6 7 8 9 10 6 C 0.000000 7 H 3.407495 0.000000 8 H 3.869016 2.568026 0.000000 9 H 3.384300 4.355265 2.493991 0.000000 10 H 2.147146 4.961381 4.355661 2.568673 0.000000 11 H 1.089667 4.278044 4.815193 4.134434 2.483520 12 H 2.153712 2.483623 4.133731 4.816032 4.278133 13 H 2.755828 1.811219 2.274962 3.218500 3.687986 14 H 2.158546 3.688264 3.220201 2.275077 1.811267 15 H 3.331022 2.537353 1.818784 3.083633 4.331528 16 H 2.755776 4.333144 3.083628 1.818816 2.535631 11 12 13 14 15 11 H 0.000000 12 H 2.445673 0.000000 13 H 3.830210 3.095655 0.000000 14 H 3.095598 3.830308 2.080402 0.000000 15 H 3.992783 3.141749 2.985581 3.753166 0.000000 16 H 3.142041 3.995236 3.752866 2.985243 2.486273 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 1.261968 -0.702868 -0.284882 2 6 0 0.382851 -1.409472 0.509832 3 6 0 -1.454872 -0.693968 -0.254492 4 6 0 -1.458133 0.687801 -0.253586 5 6 0 0.376371 1.411051 0.509549 6 6 0 1.258614 0.708217 -0.285162 7 1 0 0.271646 -2.480160 0.401252 8 1 0 -1.980990 -1.251915 0.509908 9 1 0 -1.986927 1.242068 0.511679 10 1 0 0.260354 2.481207 0.400561 11 1 0 1.843464 1.226740 -1.044411 12 1 0 1.849528 -1.218926 -1.043725 13 1 0 0.065802 -1.039891 1.480032 14 1 0 0.061803 1.040507 1.480213 15 1 0 -1.289479 -1.245229 -1.172277 16 1 0 -1.296002 1.241035 -1.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992266 3.8660774 2.4555716 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.384774383043 -1.328227591185 -0.538348381104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.723483684479 -2.663515900067 0.963443735547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.749309690459 -1.311409252292 -0.480920251169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.755471475178 1.299754949860 -0.479208325444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.711238178345 2.666499387128 0.962908224651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.378436388898 1.338335949090 -0.538877294339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.513336306535 -4.686823930382 0.758256726391 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.743528305675 -2.365777024284 0.963585614810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.754746942469 2.347169214109 0.966933096701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.491998002102 4.688802337523 0.756951201626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.483642620569 2.318201899210 -1.973650401302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.495102215327 -2.303436047819 -1.972353619269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.124347903460 -1.965108756001 2.796855021304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.116790216997 1.966273298139 2.797196710286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.436762797897 -2.353142293321 -2.215282339387 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 -2.449088033714 2.345216047631 -2.212478260011 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 144.0468682838 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860225151 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-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=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.63D-07 Max=2.13D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.26D-08 Max=6.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=1.32D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42077 -0.30426 -0.28764 -0.26953 0.18332 2 1PX -0.08936 -0.01562 0.08266 -0.14944 0.01640 3 1PY 0.06831 -0.06935 0.20487 -0.20431 -0.12106 4 1PZ 0.05896 -0.01164 -0.06470 0.17740 0.00865 5 2 C 1S 0.34935 -0.08964 -0.47049 0.36875 0.04121 6 1PX 0.04125 -0.11777 -0.05597 -0.05829 0.16475 7 1PY 0.09856 -0.04009 0.01101 -0.08505 0.02344 8 1PZ -0.05785 0.03553 0.05753 0.12101 -0.05073 9 3 C 1S 0.27703 0.50607 -0.11973 -0.12822 -0.40896 10 1PX 0.04578 -0.04518 -0.03295 0.05756 0.03621 11 1PY 0.06296 0.14397 0.08498 -0.08295 0.27854 12 1PZ 0.01262 -0.00500 -0.01091 0.06218 0.00334 13 4 C 1S 0.27706 0.50625 0.11900 -0.12789 0.40902 14 1PX 0.04609 -0.04448 0.03270 0.05721 -0.03765 15 1PY -0.06275 -0.14405 0.08536 0.08338 0.27831 16 1PZ 0.01252 -0.00518 0.01095 0.06223 -0.00303 17 5 C 1S 0.34936 -0.08895 0.47067 0.36862 -0.04147 18 1PX 0.04167 -0.11792 0.05607 -0.05869 -0.16485 19 1PY -0.09836 0.03956 0.01123 0.08482 0.02271 20 1PZ -0.05782 0.03543 -0.05757 0.12102 0.05067 21 6 C 1S 0.42075 -0.30385 0.28802 -0.26967 -0.18312 22 1PX -0.08902 -0.01608 -0.08357 -0.15036 -0.01564 23 1PY -0.06872 0.06956 0.20444 0.20357 -0.12127 24 1PZ 0.05900 -0.01157 0.06467 0.17733 -0.00876 25 7 H 1S 0.12144 -0.01645 -0.22677 0.21655 -0.00740 26 8 H 1S 0.11321 0.21062 -0.07952 -0.01914 -0.28971 27 9 H 1S 0.11322 0.21074 0.07916 -0.01897 0.28969 28 10 H 1S 0.12146 -0.01612 0.22684 0.21648 0.00729 29 11 H 1S 0.13872 -0.12355 0.13527 -0.18308 -0.11903 30 12 H 1S 0.13872 -0.12374 -0.13510 -0.18301 0.11922 31 13 H 1S 0.16155 -0.00782 -0.17522 0.23631 -0.03410 32 14 H 1S 0.16154 -0.00761 0.17527 0.23627 0.03389 33 15 H 1S 0.11893 0.19656 -0.08220 -0.05956 -0.27192 34 16 H 1S 0.11893 0.19669 0.08197 -0.05931 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28055 -0.00134 0.02507 -0.01989 -0.01982 2 1PX -0.07086 -0.13094 0.20761 0.18576 0.14069 3 1PY 0.16655 0.29696 0.03843 0.28652 -0.05493 4 1PZ 0.11732 0.23153 -0.13241 -0.16014 -0.07113 5 2 C 1S 0.23978 -0.06016 -0.00932 -0.00419 0.02869 6 1PX -0.14974 -0.01635 -0.08300 -0.24094 -0.00985 7 1PY -0.11945 0.34622 -0.09897 -0.04858 -0.04970 8 1PZ 0.25301 0.15525 0.15866 0.30675 0.14778 9 3 C 1S -0.14383 -0.01039 -0.00302 -0.02076 0.02206 10 1PX 0.03152 0.00537 -0.20013 0.11039 0.11436 11 1PY 0.09382 0.09563 -0.04546 -0.19047 0.56166 12 1PZ 0.04989 0.13632 0.42609 -0.22210 -0.02966 13 4 C 1S 0.14382 -0.01033 -0.00308 -0.02077 0.02207 14 1PX -0.03215 0.00580 -0.20026 0.10945 0.11706 15 1PY 0.09354 -0.09575 0.04391 0.19129 -0.56108 16 1PZ -0.04956 0.13633 0.42622 -0.22187 -0.03018 17 5 C 1S -0.23983 -0.06007 -0.00915 -0.00427 0.02887 18 1PX 0.15009 -0.01473 -0.08327 -0.24107 -0.00976 19 1PY -0.11890 -0.34622 0.09856 0.04772 0.04838 20 1PZ -0.25299 0.15548 0.15892 0.30670 0.14803 21 6 C 1S 0.28063 -0.00139 0.02503 -0.01991 -0.01973 22 1PX 0.07006 -0.12952 0.20773 0.18713 0.13991 23 1PY 0.16670 -0.29752 -0.03753 -0.28571 0.05551 24 1PZ -0.11747 0.23171 -0.13227 -0.16012 -0.07055 25 7 H 1S 0.18741 -0.26315 0.05775 0.03524 0.03437 26 8 H 1S -0.07763 0.02113 0.28216 -0.07452 -0.25529 27 9 H 1S 0.07771 0.02128 0.28215 -0.07457 -0.25514 28 10 H 1S -0.18744 -0.26312 0.05772 0.03528 0.03344 29 11 H 1S 0.25962 -0.24394 0.13827 0.04722 0.10198 30 12 H 1S -0.25959 -0.24387 0.13840 0.04719 0.10247 31 13 H 1S 0.24393 0.14803 0.10451 0.23689 0.10507 32 14 H 1S -0.24391 0.14811 0.10473 0.23675 0.10557 33 15 H 1S -0.12486 -0.11912 -0.24206 0.19876 -0.16995 34 16 H 1S 0.12466 -0.11919 -0.24209 0.19874 -0.17014 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 0.02310 -0.06561 0.04690 -0.02035 2 1PX -0.14271 0.28505 -0.25127 0.04099 -0.14732 3 1PY 0.00368 -0.18389 0.02463 0.38730 -0.00608 4 1PZ 0.20112 0.27639 0.20648 0.19850 0.13730 5 2 C 1S 0.05078 -0.00694 0.05269 0.00579 0.01050 6 1PX 0.08621 0.31268 0.11396 0.07504 0.10611 7 1PY 0.48486 0.04714 -0.01108 -0.32979 -0.05633 8 1PZ 0.11768 0.22644 -0.29454 -0.03775 -0.23670 9 3 C 1S 0.02235 0.01008 0.00112 0.00362 0.00035 10 1PX -0.00008 -0.30311 0.11932 -0.16866 -0.15843 11 1PY -0.00273 -0.03478 -0.00142 0.10824 -0.00161 12 1PZ 0.04563 -0.18956 -0.26990 -0.04886 0.37571 13 4 C 1S -0.02233 0.01002 -0.00109 0.00355 -0.00035 14 1PX 0.00045 -0.30340 -0.11903 -0.16796 0.15866 15 1PY -0.00430 0.03356 -0.00227 -0.10900 -0.00035 16 1PZ -0.04536 -0.18961 0.26991 -0.04956 -0.37570 17 5 C 1S -0.05071 -0.00707 -0.05268 0.00570 -0.01052 18 1PX -0.08865 0.31304 -0.11376 0.07323 -0.10608 19 1PY 0.48454 -0.04535 -0.01171 0.33006 -0.05757 20 1PZ -0.11754 0.22631 0.29472 -0.03702 0.23686 21 6 C 1S -0.06371 0.02311 0.06554 0.04700 0.02025 22 1PX 0.14290 0.28434 0.25104 0.04349 0.14710 23 1PY 0.00443 0.18538 0.02619 -0.38702 -0.00468 24 1PZ -0.20150 0.27615 -0.20684 0.19816 -0.13792 25 7 H 1S -0.34729 -0.08492 0.05367 0.26979 0.06225 26 8 H 1S 0.03466 0.02501 -0.20550 -0.00861 0.28231 27 9 H 1S -0.03528 0.02497 0.20547 -0.00905 -0.28241 28 10 H 1S 0.34740 -0.08476 -0.05389 0.26965 -0.06293 29 11 H 1S 0.12709 0.05444 0.27272 -0.22219 0.16221 30 12 H 1S -0.12680 0.05435 -0.27247 -0.22282 -0.16172 31 13 H 1S 0.18681 0.09125 -0.20032 -0.15885 -0.18434 32 14 H 1S -0.18657 0.09122 0.20052 -0.15818 0.18477 33 15 H 1S -0.02485 0.09161 0.19990 -0.03157 -0.27938 34 16 H 1S 0.02416 0.09178 -0.19982 -0.03111 0.27936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03066 0.09826 1 1 C 1S -0.00034 0.00637 -0.00423 -0.01678 0.05368 2 1PX 0.21280 0.33790 -0.22822 -0.34412 0.30362 3 1PY -0.03508 -0.02033 0.04674 0.00853 -0.00213 4 1PZ 0.25949 0.29207 -0.20848 -0.29307 0.29859 5 2 C 1S -0.05827 -0.04340 -0.08128 0.01803 0.04915 6 1PX 0.46889 0.02699 0.48003 0.03145 -0.34799 7 1PY -0.15956 -0.03535 -0.14352 0.00615 0.09727 8 1PZ 0.26394 -0.04727 0.28391 0.02227 -0.18001 9 3 C 1S 0.02692 0.07460 0.04550 -0.06993 -0.05840 10 1PX -0.20931 0.48140 0.21549 -0.48685 -0.34845 11 1PY -0.02497 -0.09851 -0.04185 0.06910 0.05551 12 1PZ -0.10562 0.18781 0.09143 -0.19686 -0.14648 13 4 C 1S -0.02422 0.07559 0.04519 0.07025 0.05852 14 1PX 0.22645 0.47313 0.21268 0.48753 0.34846 15 1PY -0.02042 0.10139 0.04243 0.07143 0.05707 16 1PZ 0.11228 0.18377 0.09025 0.19720 0.14645 17 5 C 1S 0.05674 -0.04554 -0.08127 -0.01841 -0.04933 18 1PX -0.46686 0.04349 0.47950 -0.02902 0.34789 19 1PY -0.16038 0.04120 0.14577 0.00671 0.09907 20 1PZ -0.26508 -0.03777 0.28358 -0.02083 0.17996 21 6 C 1S 0.00059 0.00639 -0.00429 0.01678 -0.05367 22 1PX -0.20034 0.34545 -0.22959 0.34303 -0.30377 23 1PY -0.03543 0.02336 -0.04795 0.01005 -0.00370 24 1PZ -0.24871 0.30110 -0.20965 0.29194 -0.29855 25 7 H 1S 0.04146 0.00802 0.00709 0.00184 0.02127 26 8 H 1S 0.05238 0.00922 0.04847 0.04316 -0.00076 27 9 H 1S -0.05193 0.01096 0.04862 -0.04292 0.00084 28 10 H 1S -0.04113 0.00943 0.00711 -0.00187 -0.02127 29 11 H 1S 0.05359 -0.00757 -0.03353 -0.01110 0.00103 30 12 H 1S -0.05381 -0.00574 -0.03353 0.01087 -0.00102 31 13 H 1S -0.00838 -0.09692 0.01180 0.07275 -0.01729 32 14 H 1S 0.00482 -0.09717 0.01220 -0.07274 0.01731 33 15 H 1S 0.07602 0.02210 0.04260 0.03132 0.00193 34 16 H 1S -0.07531 0.02489 0.04289 -0.03121 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14342 0.07198 -0.00643 0.02411 -0.24154 2 1PX 0.05574 -0.29658 0.00677 -0.00115 0.07165 3 1PY 0.56933 -0.06309 -0.03685 -0.01769 0.15090 4 1PZ -0.04739 0.29512 0.00624 0.00468 -0.06947 5 2 C 1S 0.03956 -0.14400 -0.02897 -0.01906 0.14515 6 1PX 0.12942 -0.22010 -0.00095 -0.00915 0.10806 7 1PY 0.22618 -0.08974 0.00225 -0.03996 0.40414 8 1PZ -0.02695 0.31174 -0.00541 -0.01824 0.08017 9 3 C 1S 0.01090 0.00311 0.20552 -0.02280 0.01627 10 1PX 0.00017 0.01144 0.06474 0.17293 0.00059 11 1PY 0.02358 -0.00172 0.62732 0.02868 -0.01603 12 1PZ 0.00049 -0.00454 0.03071 -0.39885 -0.04772 13 4 C 1S -0.01086 0.00309 -0.20483 -0.02707 0.01620 14 1PX -0.00028 0.01140 -0.07148 0.17139 0.00040 15 1PY 0.02360 0.00201 0.62759 -0.01396 0.01642 16 1PZ -0.00048 -0.00452 -0.02135 -0.39970 -0.04770 17 5 C 1S -0.03959 -0.14407 0.02944 -0.01829 0.14568 18 1PX -0.13060 -0.22046 0.00116 -0.00923 0.11054 19 1PY 0.22569 0.08880 0.00161 0.04002 -0.40382 20 1PZ 0.02709 0.31197 0.00569 -0.01837 0.07966 21 6 C 1S -0.14336 0.07233 0.00605 0.02410 -0.24245 22 1PX -0.05860 -0.29683 -0.00649 -0.00120 0.07294 23 1PY 0.56912 0.06148 -0.03717 0.01679 -0.15052 24 1PZ 0.04731 0.29524 -0.00642 0.00447 -0.06988 25 7 H 1S 0.24689 0.04548 0.02674 -0.02788 0.29830 26 8 H 1S 0.00906 0.00543 0.16095 0.41414 0.02802 27 9 H 1S -0.00908 0.00530 -0.16992 0.41067 0.02791 28 10 H 1S -0.24693 0.04565 -0.02641 -0.02859 0.29805 29 11 H 1S -0.11072 0.31071 0.01461 -0.02062 0.16617 30 12 H 1S 0.11085 0.31077 -0.01442 -0.02095 0.16608 31 13 H 1S -0.07528 -0.20579 0.01924 0.03877 -0.28625 32 14 H 1S 0.07514 -0.20592 -0.01993 0.03850 -0.28596 33 15 H 1S 0.00325 -0.00745 0.17048 -0.36382 -0.06334 34 16 H 1S -0.00331 -0.00751 -0.16281 -0.36757 -0.06343 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35255 -0.34035 -0.00657 -0.07375 -0.15157 2 1PX -0.24875 -0.13158 0.05815 -0.04260 0.07929 3 1PY -0.03187 -0.05552 0.03310 0.00461 -0.28421 4 1PZ 0.17406 0.15576 -0.08034 0.07041 -0.10150 5 2 C 1S -0.21358 0.16663 0.39959 -0.00848 -0.18674 6 1PX -0.23221 -0.01968 -0.04567 -0.01078 0.05012 7 1PY -0.03968 0.11589 -0.14257 0.01542 0.36997 8 1PZ 0.34126 0.15097 0.14483 -0.01121 0.00758 9 3 C 1S -0.00716 0.08904 0.09904 -0.47071 -0.02686 10 1PX 0.01916 -0.03855 -0.02231 0.13196 -0.00488 11 1PY -0.00756 0.02372 -0.06812 -0.03069 -0.04028 12 1PZ 0.00293 0.01457 -0.01948 -0.06233 0.02912 13 4 C 1S 0.00708 -0.08910 0.09943 0.47080 0.02680 14 1PX -0.01923 0.03847 -0.02267 -0.13194 0.00504 15 1PY -0.00771 0.02389 0.06776 -0.03136 -0.04025 16 1PZ -0.00258 -0.01449 -0.01966 0.06235 -0.02909 17 5 C 1S 0.21323 -0.16699 0.39968 0.00809 0.18646 18 1PX 0.23189 0.01921 -0.04616 0.01076 -0.05160 19 1PY -0.03780 0.11572 0.14287 0.01530 0.36956 20 1PZ -0.34139 -0.15146 0.14475 0.01112 -0.00799 21 6 C 1S -0.35204 0.34006 -0.00591 0.07387 0.15128 22 1PX 0.24854 0.13174 0.05843 0.04257 -0.07799 23 1PY -0.03045 -0.05515 -0.03322 0.00492 -0.28473 24 1PZ -0.17375 -0.15563 -0.08065 -0.07044 0.10175 25 7 H 1S 0.14820 0.00161 -0.38427 0.00032 0.43442 26 8 H 1S 0.00299 -0.07171 -0.07826 0.40765 -0.02320 27 9 H 1S -0.00324 0.07174 -0.07823 -0.40781 0.02317 28 10 H 1S -0.14889 -0.00122 -0.38466 0.00010 -0.43408 29 11 H 1S 0.04822 -0.39958 -0.05207 -0.11441 0.11044 30 12 H 1S -0.04833 0.39995 -0.05149 0.11423 -0.11008 31 13 H 1S -0.20111 -0.31391 -0.32124 -0.00296 0.02484 32 14 H 1S 0.20161 0.31441 -0.32107 0.00323 -0.02449 33 15 H 1S 0.00460 -0.03596 -0.10338 0.25300 0.01893 34 16 H 1S -0.00420 0.03605 -0.10373 -0.25304 -0.01879 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29805 -0.01246 0.01772 -0.06275 2 1PX -0.06865 0.01090 0.03834 -0.19817 3 1PY 0.24344 -0.02381 -0.01462 0.05164 4 1PZ 0.12811 -0.01440 -0.02834 0.26124 5 2 C 1S 0.09244 0.00271 0.10154 -0.31182 6 1PX 0.12705 0.00397 -0.04633 0.02386 7 1PY -0.14315 0.02445 0.01092 -0.08965 8 1PZ -0.22872 0.01115 0.05675 -0.17364 9 3 C 1S -0.04535 0.10279 -0.36062 0.06495 10 1PX 0.00370 0.16478 0.04934 0.01040 11 1PY 0.03334 0.00963 0.27301 -0.01631 12 1PZ 0.00757 -0.45053 0.05369 0.00104 13 4 C 1S -0.04505 -0.11238 -0.35768 -0.06463 14 1PX 0.00388 -0.16322 0.05511 -0.01036 15 1PY -0.03326 0.00095 -0.27276 -0.01610 16 1PZ 0.00738 0.45170 0.04130 -0.00112 17 5 C 1S 0.09239 0.00030 0.10188 0.31151 18 1PX 0.12626 -0.00531 -0.04619 -0.02323 19 1PY 0.14332 0.02426 -0.01175 -0.08961 20 1PZ -0.22864 -0.00970 0.05727 0.17358 21 6 C 1S -0.29831 0.01280 0.01761 0.06279 22 1PX -0.06750 -0.00974 0.03875 0.19778 23 1PY -0.24344 -0.02357 0.01545 0.05249 24 1PZ 0.12830 0.01363 -0.02904 -0.26125 25 7 H 1S -0.19936 0.02334 -0.06183 0.10427 26 8 H 1S 0.04102 0.27555 0.32781 -0.05609 27 9 H 1S 0.04087 -0.26655 0.33490 0.05579 28 10 H 1S -0.19903 -0.02533 -0.06136 -0.10412 29 11 H 1S 0.39645 0.01033 -0.05180 -0.28372 30 12 H 1S 0.39629 -0.01157 -0.05109 0.28374 31 13 H 1S 0.17212 -0.01775 -0.12807 0.38458 32 14 H 1S 0.17185 0.01423 -0.12885 -0.38423 33 15 H 1S 0.04592 -0.42137 0.37994 -0.05691 34 16 H 1S 0.04558 0.43119 0.36843 0.05657 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05286 1.00965 3 1PY -0.02887 -0.02689 0.99296 4 1PZ -0.03460 -0.00532 0.02304 1.05064 5 2 C 1S 0.29855 -0.36354 -0.23967 0.25178 1.12397 6 1PX 0.33348 0.19769 -0.30590 0.62747 -0.03112 7 1PY 0.25683 -0.34340 -0.06798 0.12916 -0.03056 8 1PZ -0.27031 0.51638 0.18192 0.07719 0.03544 9 3 C 1S -0.00181 0.02101 -0.00423 0.02367 0.01368 10 1PX -0.00221 -0.00766 -0.00051 -0.01317 0.13446 11 1PY 0.00067 -0.02389 0.00593 -0.02099 -0.01911 12 1PZ 0.00572 0.00274 -0.00784 0.00325 0.04801 13 4 C 1S -0.00624 0.03933 -0.00569 0.02949 -0.00428 14 1PX -0.01330 0.21602 -0.02263 0.17245 -0.03244 15 1PY -0.00015 0.02978 -0.00575 0.02499 -0.00098 16 1PZ -0.00548 0.08622 -0.01086 0.06737 -0.01399 17 5 C 1S -0.00276 -0.00707 -0.00750 -0.01581 -0.03375 18 1PX -0.00245 0.00223 -0.02569 -0.02076 0.04130 19 1PY 0.01310 0.01871 0.01551 0.00109 0.02955 20 1PZ -0.00891 -0.01478 0.00065 -0.01487 0.01848 21 6 C 1S 0.28491 0.01543 0.48762 0.03080 -0.00277 22 1PX 0.01773 0.36972 0.01604 0.24249 -0.00711 23 1PY -0.48752 -0.01111 -0.64803 -0.01575 0.00746 24 1PZ 0.03098 0.24233 0.01729 0.31149 -0.01580 25 7 H 1S -0.01343 0.01602 0.00256 -0.00267 0.55288 26 8 H 1S 0.00800 0.03164 -0.00786 0.03353 -0.00043 27 9 H 1S 0.00203 -0.00866 0.00210 -0.00719 0.00895 28 10 H 1S 0.04892 0.00291 0.06705 0.00969 0.01343 29 11 H 1S -0.01954 -0.00762 -0.01996 -0.01002 0.03982 30 12 H 1S 0.56720 0.42653 -0.37917 -0.56395 -0.01270 31 13 H 1S 0.00167 0.02990 0.00614 0.00067 0.55216 32 14 H 1S -0.01652 -0.03877 -0.01718 -0.03440 0.00452 33 15 H 1S 0.00072 0.02818 -0.00421 0.02074 0.00667 34 16 H 1S 0.00161 -0.00246 -0.00099 -0.00103 0.00883 6 7 8 9 10 6 1PX 0.98526 7 1PY -0.00319 1.08814 8 1PZ -0.02449 0.04787 1.07116 9 3 C 1S -0.10896 0.04794 -0.06670 1.11902 10 1PX -0.40012 0.14809 -0.22225 -0.01100 1.02281 11 1PY 0.08488 -0.01679 0.04945 -0.05840 0.00967 12 1PZ -0.17393 0.05757 -0.09441 -0.00612 -0.03906 13 4 C 1S -0.00868 -0.00410 -0.01257 0.30557 0.07282 14 1PX 0.00875 -0.00741 -0.01813 0.07508 0.66171 15 1PY -0.02249 0.01010 -0.01460 -0.49418 0.05476 16 1PZ 0.00308 -0.00283 -0.00977 0.02992 0.22474 17 5 C 1S 0.04146 -0.02936 0.01853 -0.00427 -0.03247 18 1PX -0.22927 0.07162 -0.12799 -0.00869 0.00858 19 1PY -0.07282 0.02695 -0.04493 0.00406 0.00736 20 1PZ -0.12797 0.04424 -0.11514 -0.01253 -0.01823 21 6 C 1S -0.00238 -0.01312 -0.00890 -0.00625 -0.01328 22 1PX 0.00220 -0.01881 -0.01476 0.03930 0.21626 23 1PY 0.02562 0.01554 -0.00073 0.00588 0.02378 24 1PZ -0.02081 -0.00120 -0.01490 0.02946 0.17265 25 7 H 1S -0.07091 -0.80691 -0.10544 -0.00498 -0.00257 26 8 H 1S -0.02493 0.00033 -0.01256 0.55476 -0.38287 27 9 H 1S -0.03438 0.01407 -0.02079 -0.00970 -0.01898 28 10 H 1S -0.01325 0.00993 -0.00218 0.00903 -0.00549 29 11 H 1S 0.05907 0.02681 -0.01998 0.00346 0.00329 30 12 H 1S -0.01420 -0.00704 0.02010 0.00420 0.02528 31 13 H 1S -0.24789 0.30616 0.70748 0.00532 0.02228 32 14 H 1S -0.00090 0.01640 0.00241 -0.00851 -0.05389 33 15 H 1S -0.01387 0.00269 -0.01078 0.55445 0.14554 34 16 H 1S -0.03348 0.01335 -0.01846 -0.00745 -0.01684 11 12 13 14 15 11 1PY 1.02279 12 1PZ 0.00801 1.11570 13 4 C 1S 0.49446 0.03063 1.11900 14 1PX -0.04878 0.22474 -0.01125 1.02289 15 1PY -0.64641 0.02007 0.05836 -0.00964 1.02272 16 1PZ -0.02010 0.19353 -0.00603 -0.03896 -0.00830 17 5 C 1S 0.00085 -0.01398 0.01375 0.13455 0.01974 18 1PX 0.02249 0.00300 -0.10896 -0.39932 -0.08664 19 1PY 0.01025 0.00282 -0.04853 -0.14997 -0.01785 20 1PZ 0.01451 -0.00982 -0.06671 -0.22179 -0.05037 21 6 C 1S 0.00009 -0.00547 -0.00181 -0.00222 -0.00069 22 1PX -0.02883 0.08632 0.02103 -0.00770 0.02387 23 1PY -0.00581 0.01132 0.00435 0.00045 0.00604 24 1PZ -0.02425 0.06745 0.02368 -0.01325 0.02093 25 7 H 1S -0.00106 -0.00026 0.00903 -0.00538 -0.01367 26 8 H 1S -0.39994 0.59487 -0.00972 -0.01903 0.01499 27 9 H 1S -0.01503 -0.01898 0.55472 -0.38474 0.39726 28 10 H 1S 0.01366 -0.00214 -0.00498 -0.00256 0.00106 29 11 H 1S -0.00006 0.00161 0.00421 0.02531 0.00148 30 12 H 1S -0.00136 0.00860 0.00346 0.00329 0.00007 31 13 H 1S 0.00140 0.01240 -0.00851 -0.05379 -0.00745 32 14 H 1S 0.00723 -0.01927 0.00532 0.02225 -0.00129 33 15 H 1S -0.39572 -0.69533 -0.00744 -0.01683 0.01199 34 16 H 1S -0.01206 0.00262 0.55445 0.14322 0.39730 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.04804 1.12398 18 1PX -0.17361 -0.03125 0.98511 19 1PY -0.05832 0.03042 0.00268 1.08811 20 1PZ -0.09418 0.03543 -0.02427 -0.04798 1.07118 21 6 C 1S 0.00571 0.29851 0.33460 -0.25539 -0.27032 22 1PX 0.00269 -0.36468 0.19493 0.34483 0.51696 23 1PY 0.00784 0.23801 0.30735 -0.06507 -0.17954 24 1PZ 0.00322 0.25168 0.62786 -0.12628 0.07684 25 7 H 1S -0.00214 0.01342 -0.01320 -0.00998 -0.00218 26 8 H 1S -0.01894 0.00898 -0.03439 -0.01427 -0.02080 27 9 H 1S 0.59550 -0.00045 -0.02487 -0.00045 -0.01251 28 10 H 1S -0.00023 0.55287 -0.07458 0.80655 -0.10574 29 11 H 1S 0.00860 -0.01270 -0.01421 0.00699 0.02011 30 12 H 1S 0.00160 0.03982 0.05915 -0.02656 -0.02003 31 13 H 1S -0.01921 0.00453 -0.00081 -0.01641 0.00243 32 14 H 1S 0.01236 0.55216 -0.24598 -0.30694 0.70781 33 15 H 1S 0.00268 0.00880 -0.03332 -0.01346 -0.01838 34 16 H 1S -0.69489 0.00668 -0.01394 -0.00275 -0.01083 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.05271 1.00947 23 1PY 0.02911 0.02698 0.99321 24 1PZ -0.03461 -0.00515 -0.02303 1.05074 25 7 H 1S 0.04892 0.00325 -0.06704 0.00973 0.86533 26 8 H 1S 0.00204 -0.00863 -0.00214 -0.00717 0.00682 27 9 H 1S 0.00803 0.03156 0.00804 0.03351 -0.00197 28 10 H 1S -0.01343 0.01606 -0.00248 -0.00265 0.00219 29 11 H 1S 0.56720 0.42456 0.38096 -0.56423 -0.01274 30 12 H 1S -0.01954 -0.00770 0.01993 -0.01000 -0.01991 31 13 H 1S -0.01653 -0.03885 0.01699 -0.03438 -0.00634 32 14 H 1S 0.00167 0.02995 -0.00600 0.00069 0.00059 33 15 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00618 34 16 H 1S 0.00072 0.02829 0.00437 0.02084 -0.00233 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S -0.02605 0.86255 28 10 H 1S -0.00197 0.00680 0.86534 29 11 H 1S 0.00247 0.00014 -0.01991 0.86249 30 12 H 1S 0.00015 0.00247 -0.01274 -0.01510 0.86250 31 13 H 1S 0.00611 0.00586 0.00060 0.00759 0.07759 32 14 H 1S 0.00584 0.00610 -0.00635 0.07757 0.00759 33 15 H 1S -0.01059 0.07693 -0.00232 0.00308 0.00670 34 16 H 1S 0.07690 -0.01060 0.00620 0.00669 0.00308 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.04884 0.85080 33 15 H 1S 0.00105 0.00253 0.85614 34 16 H 1S 0.00253 0.00104 -0.02616 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00965 3 1PY 0.00000 0.00000 0.99296 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98526 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02279 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02289 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98511 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00947 23 1PY 0.00000 0.00000 0.99321 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00965 3 1PY 0.99296 4 1PZ 1.05064 5 2 C 1S 1.12397 6 1PX 0.98526 7 1PY 1.08814 8 1PZ 1.07116 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02279 12 1PZ 1.11570 13 4 C 1S 1.11900 14 1PX 1.02289 15 1PY 1.02272 16 1PZ 1.11574 17 5 C 1S 1.12398 18 1PX 0.98511 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10057 22 1PX 1.00947 23 1PY 0.99321 24 1PZ 1.05074 25 7 H 1S 0.86533 26 8 H 1S 0.86254 27 9 H 1S 0.86255 28 10 H 1S 0.86534 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.85078 32 14 H 1S 0.85080 33 15 H 1S 0.85614 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268379 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.850800 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.856130 Mulliken charges: 1 1 C -0.153811 2 C -0.268534 3 C -0.280318 4 C -0.280354 5 C -0.268379 6 C -0.153986 7 H 0.134670 8 H 0.137458 9 H 0.137446 10 H 0.134655 11 H 0.137508 12 H 0.137499 13 H 0.149219 14 H 0.149200 15 H 0.143856 16 H 0.143870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016312 2 C 0.015355 3 C 0.000996 4 C 0.000961 5 C 0.015477 6 C -0.016477 APT charges: 1 1 C -0.194120 2 C -0.219955 3 C -0.303679 4 C -0.303852 5 C -0.219602 6 C -0.194595 7 H 0.154939 8 H 0.150713 9 H 0.150696 10 H 0.154942 11 H 0.154291 12 H 0.154264 13 H 0.122239 14 H 0.122216 15 H 0.135678 16 H 0.135747 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039855 2 C 0.057224 3 C -0.017287 4 C -0.017409 5 C 0.057556 6 C -0.040304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468682838D+02 E-N=-2.461436553432D+02 KE=-2.102705355518D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952670 -0.971431 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751851 -0.777571 6 O -0.656491 -0.680199 7 O -0.619265 -0.613091 8 O -0.588266 -0.586495 9 O -0.530480 -0.499582 10 O -0.512343 -0.489803 11 O -0.501747 -0.505151 12 O -0.462272 -0.453805 13 O -0.461054 -0.480596 14 O -0.440235 -0.447721 15 O -0.429251 -0.457700 16 O -0.327550 -0.360855 17 O -0.325335 -0.354731 18 V 0.017315 -0.260070 19 V 0.030664 -0.254562 20 V 0.098258 -0.218325 21 V 0.184947 -0.168038 22 V 0.193653 -0.188131 23 V 0.209691 -0.151715 24 V 0.210099 -0.237051 25 V 0.216290 -0.211607 26 V 0.218224 -0.178901 27 V 0.224917 -0.243696 28 V 0.229010 -0.244548 29 V 0.234950 -0.245864 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244455 -0.201749 33 V 0.244614 -0.228600 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705355518D+01 Exact polarizability: 62.762 -0.013 67.157 -6.716 -0.018 33.556 Approx polarizability: 52.480 -0.018 60.151 -7.645 -0.017 24.969 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 --- -948.5868 -3.3069 -1.2097 -0.1317 -0.0059 2.3576 Low frequencies --- 4.9956 145.0906 200.5273 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5142158 4.9018756 3.6316630 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 -- -948.5868 145.0905 200.5273 Red. masses -- 6.8309 2.0456 4.7246 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7341 0.5781 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 3 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 4 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 8 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 9 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 10 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 11 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 13 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 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 0.20 -0.21 -0.30 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3352 355.0704 406.8807 Red. masses -- 2.6565 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 8 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 9 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 12 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 13 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 14 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 15 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.5096 592.4199 662.0009 Red. masses -- 3.6314 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5598 3.2310 5.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 3 6 0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 8 1 0.29 0.06 0.14 0.00 0.00 -0.01 0.41 0.08 0.29 9 1 -0.30 0.06 -0.14 0.00 0.00 0.01 0.41 -0.07 0.29 10 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 12 1 0.25 -0.07 0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 14 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 15 1 0.29 0.05 0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9525 796.7979 863.1594 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7844 0.0023 9.0551 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 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 8 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 9 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 10 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.01 11 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 12 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 15 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 13 14 15 A A A Frequencies -- 898.0110 924.2210 927.0503 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8726 26.7981 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 2 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 4 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 8 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 9 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 12 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 13 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 14 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 15 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6867 973.5455 1035.6117 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4537 2.0755 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 2 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 3 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 5 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 6 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 7 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 8 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 9 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 10 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 11 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 12 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 14 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 16 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8385 1092.2888 1092.6923 Red. masses -- 1.4826 1.2165 1.3277 Frc consts -- 0.9591 0.8551 0.9340 IR Inten -- 10.1519 108.2959 5.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 2 6 0.01 0.10 0.04 0.07 -0.02 0.05 -0.05 0.03 -0.03 3 6 0.03 0.00 0.01 0.06 -0.01 0.02 -0.08 0.01 -0.02 4 6 -0.03 0.00 -0.01 0.03 0.01 0.02 0.09 0.01 0.02 5 6 -0.01 0.10 -0.04 0.05 0.01 0.04 0.07 0.04 0.04 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.01 -0.01 7 1 0.39 0.05 -0.28 -0.30 0.04 -0.16 0.27 -0.02 0.07 8 1 -0.13 0.01 -0.08 -0.34 0.09 -0.18 0.21 -0.08 0.10 9 1 0.13 0.02 0.08 -0.26 -0.06 -0.13 -0.31 -0.10 -0.16 10 1 -0.39 0.05 0.28 -0.20 -0.03 -0.13 -0.36 -0.04 -0.12 11 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 12 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 13 1 -0.15 -0.31 0.10 -0.38 0.07 -0.13 0.26 -0.12 0.13 14 1 0.15 -0.31 -0.10 -0.27 -0.03 -0.09 -0.38 -0.14 -0.17 15 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 0.27 0.01 0.05 16 1 0.20 0.04 0.05 -0.30 -0.08 -0.09 -0.40 -0.03 -0.09 22 23 24 A A A Frequencies -- 1132.4231 1176.4543 1247.8485 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3241 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 3 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 6 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 7 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 8 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 9 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 10 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0757 1306.1290 1324.1615 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3230 23.8748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 5 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 8 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 9 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 14 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 15 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2304 1388.7036 1443.9655 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6785 15.5368 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.22 0.04 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 5 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 7 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 8 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 9 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 10 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 13 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 14 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 15 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 16 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8652 1609.6595 2704.6868 Red. masses -- 8.9510 7.0478 1.0872 Frc consts -- 13.6001 10.7590 4.6859 IR Inten -- 1.6015 0.1676 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 2 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 3 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 6 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 7 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 8 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 9 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 10 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 12 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 13 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 14 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7111 2711.7518 2735.8118 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4327 10.0248 86.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 5 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 8 1 -0.03 -0.04 0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 9 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 10 1 -0.05 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 11 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 13 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 14 1 0.18 0.17 -0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 15 1 0.00 0.02 0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 16 1 0.00 -0.01 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0795 2758.4329 2762.5921 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9083 90.7405 28.1610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 6 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 8 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 9 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 10 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 11 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 12 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 13 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 14 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 16 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7519 2771.6709 2774.1357 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0761 24.8009 140.9274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 3 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.10 0.02 0.06 0.51 0.05 -0.03 -0.26 -0.03 8 1 -0.07 -0.08 0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 9 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 10 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 11 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 12 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 14 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 15 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 0.07 -0.22 -0.37 16 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24057 466.81455 734.95768 X 0.99964 -0.00097 -0.02686 Y 0.00097 1.00000 -0.00006 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39923 3.86608 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.51 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.47 1025.78 1146.41 1241.89 1292.04 1329.75 1333.82 1373.58 1400.71 1490.01 1507.60 1571.56 1572.14 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.02 1998.03 2077.54 2310.48 2315.94 3891.44 3897.23 3901.60 3936.22 3959.62 3968.76 3974.75 3976.42 3987.81 3991.36 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= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 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 0.616 1.908 2.736 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 0.129017D-45 -45.889354 -105.664142 Total V=0 0.356969D+14 13.552630 31.206085 Vib (Bot) 0.328685D-58 -58.483220 -134.662591 Vib (Bot) 1 0.139948D+01 0.145968 0.336103 Vib (Bot) 2 0.994155D+00 -0.002546 -0.005862 Vib (Bot) 3 0.708798D+00 -0.149477 -0.344184 Vib (Bot) 4 0.517896D+00 -0.285758 -0.657981 Vib (Bot) 5 0.435838D+00 -0.360675 -0.830484 Vib (Bot) 6 0.361549D+00 -0.441833 -1.017357 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370368 Vib (V=0) 0.909419D+01 0.958764 2.207636 Vib (V=0) 1 0.198612D+01 0.298006 0.686183 Vib (V=0) 2 0.161281D+01 0.207583 0.477977 Vib (V=0) 3 0.136741D+01 0.135898 0.312916 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111702D+01 0.048062 0.110667 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019674 0.000025881 -0.000002483 2 6 0.000006163 -0.000006593 0.000004749 3 6 0.000001356 -0.000028325 0.000001527 4 6 -0.000005866 0.000039132 0.000016408 5 6 0.000043752 0.000016140 0.000014564 6 6 -0.000033299 -0.000049103 -0.000022189 7 1 0.000000368 -0.000000774 0.000005776 8 1 -0.000012683 -0.000004009 0.000002291 9 1 0.000001057 -0.000002442 0.000003784 10 1 -0.000001466 0.000003249 -0.000000253 11 1 0.000005130 -0.000002598 -0.000004855 12 1 0.000002170 0.000001360 -0.000002026 13 1 0.000018113 0.000002737 -0.000016484 14 1 0.000006594 -0.000000833 -0.000003278 15 1 -0.000004234 0.000004943 0.000001516 16 1 -0.000007482 0.000001235 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049103 RMS 0.000015337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047936 RMS 0.000007064 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 --- -0.09128 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01627 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04598 0.05591 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39938 0.54360 Eigenvalues --- 0.55798 0.63930 Eigenvectors required to have negative eigenvalues: R11 R4 D46 D47 D3 1 -0.56921 -0.51733 0.21230 0.19269 -0.17144 A34 R2 R7 D6 R15 1 -0.16754 -0.15589 0.15366 -0.15356 0.13790 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048536 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60735 -0.00002 0.00000 0.00003 0.00003 2.60738 R2 2.66657 0.00002 0.00000 0.00003 0.00003 2.66661 R3 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 3.99683 0.00000 0.00000 -0.00057 -0.00057 3.99626 R5 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R6 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R7 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R8 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R9 4.40784 0.00001 0.00000 0.00055 0.00055 4.40839 R10 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R11 3.99572 0.00002 0.00000 0.00054 0.00054 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 4.40783 0.00001 0.00000 0.00056 0.00056 4.40838 R14 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R15 2.60748 -0.00005 0.00000 -0.00010 -0.00010 2.60738 R16 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R17 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29906 0.00001 0.00000 0.00081 0.00081 4.29987 A1 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A2 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A3 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A4 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A5 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A6 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A7 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A8 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A9 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A10 1.56355 0.00000 0.00000 0.00046 0.00046 1.56401 A11 1.57215 0.00000 0.00000 -0.00007 -0.00007 1.57209 A12 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A13 1.72071 0.00000 0.00000 0.00042 0.00042 1.72113 A14 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A15 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99325 A16 2.04317 0.00000 0.00000 -0.00020 -0.00020 2.04297 A17 1.91797 0.00000 0.00000 -0.00007 -0.00007 1.91790 A18 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A19 1.72153 0.00000 0.00000 -0.00040 -0.00040 1.72113 A20 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A21 1.56433 0.00000 0.00000 -0.00033 -0.00033 1.56401 A22 1.57184 0.00000 0.00000 0.00024 0.00024 1.57209 A23 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A24 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 A25 2.04270 0.00000 0.00000 0.00026 0.00026 2.04296 A26 1.74430 0.00000 0.00000 -0.00030 -0.00030 1.74401 A27 1.78129 0.00000 0.00000 0.00006 0.00006 1.78134 A28 2.11107 0.00000 0.00000 0.00006 0.00006 2.11113 A29 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A30 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A31 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A32 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A33 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A34 1.42014 0.00000 0.00000 -0.00020 -0.00020 1.41994 D1 1.04045 0.00000 0.00000 0.00024 0.00024 1.04069 D2 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D3 -0.58376 0.00000 0.00000 -0.00049 -0.00049 -0.58425 D4 -1.91890 0.00000 0.00000 0.00018 0.00018 -1.91871 D5 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D6 2.74008 0.00000 0.00000 -0.00055 -0.00055 2.73953 D7 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D8 -2.96223 0.00000 0.00000 -0.00039 -0.00039 -2.96261 D9 2.96286 0.00000 0.00000 -0.00025 -0.00025 2.96261 D10 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D11 -0.90962 0.00000 0.00000 0.00079 0.00079 -0.90882 D12 -3.05518 0.00000 0.00000 0.00073 0.00073 -3.05445 D13 1.23469 0.00000 0.00000 0.00080 0.00080 1.23549 D14 -3.08878 0.00000 0.00000 0.00092 0.00092 -3.08785 D15 1.04885 0.00000 0.00000 0.00086 0.00086 1.04971 D16 -0.94447 0.00000 0.00000 0.00093 0.00093 -0.94354 D17 2.14194 0.00000 0.00000 0.00020 0.00020 2.14214 D18 -1.38464 0.00000 0.00000 -0.00029 -0.00029 -1.38493 D19 0.00102 0.00000 0.00000 -0.00102 -0.00102 0.00000 D20 -1.77983 0.00000 0.00000 -0.00060 -0.00060 -1.78043 D21 -0.45601 0.00000 0.00000 -0.00077 -0.00077 -0.45678 D22 1.78922 0.00000 0.00000 -0.00075 -0.00075 1.78847 D23 1.78089 0.00000 0.00000 -0.00046 -0.00046 1.78043 D24 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D25 1.32386 0.00000 0.00000 -0.00021 -0.00021 1.32365 D26 -2.71411 0.00000 0.00000 -0.00018 -0.00018 -2.71429 D27 0.45766 0.00000 0.00000 -0.00089 -0.00089 0.45678 D28 -1.32318 0.00000 0.00000 -0.00046 -0.00046 -1.32365 D29 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D30 2.24586 0.00000 0.00000 -0.00061 -0.00061 2.24525 D31 -1.78747 0.00000 0.00000 -0.00099 -0.00099 -1.78847 D32 2.71486 0.00000 0.00000 -0.00057 -0.00057 2.71429 D33 -2.24450 0.00000 0.00000 -0.00074 -0.00074 -2.24525 D34 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D35 2.15213 0.00000 0.00000 0.00091 0.00091 2.15304 D36 0.90791 0.00001 0.00000 0.00091 0.00091 0.90882 D37 3.08697 0.00000 0.00000 0.00088 0.00088 3.08785 D38 3.05360 0.00001 0.00000 0.00084 0.00084 3.05444 D39 -1.05052 0.00000 0.00000 0.00081 0.00081 -1.04971 D40 -1.23628 0.00000 0.00000 0.00079 0.00079 -1.23549 D41 0.94278 0.00000 0.00000 0.00076 0.00076 0.94354 D42 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D43 1.91853 0.00000 0.00000 0.00019 0.00019 1.91871 D44 -2.97180 0.00000 0.00000 0.00021 0.00021 -2.97159 D45 -0.01249 0.00000 0.00000 0.00030 0.00030 -0.01219 D46 0.58428 0.00000 0.00000 -0.00003 -0.00003 0.58425 D47 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-4.545010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.115 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3325 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1144 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,13) 2.275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.712 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1414 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.3419 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9169 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.9639 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7706 -DE/DX = 0.0 ! ! A7 A(3,2,7) 102.076 -DE/DX = 0.0 ! ! A8 A(7,2,13) 113.366 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8834 -DE/DX = 0.0 ! ! A10 A(2,3,8) 89.5846 -DE/DX = 0.0 ! ! A11 A(2,3,15) 90.0778 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.9093 -DE/DX = 0.0 ! ! A13 A(4,3,13) 98.5895 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.6491 -DE/DX = 0.0 ! ! A15 A(8,3,15) 114.2085 -DE/DX = 0.0 ! ! A16 A(13,3,15) 117.0648 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.8915 -DE/DX = 0.0 ! ! A18 A(3,4,9) 120.897 -DE/DX = 0.0 ! ! A19 A(3,4,14) 98.6363 -DE/DX = 0.0 ! ! A20 A(3,4,16) 120.6482 -DE/DX = 0.0 ! ! A21 A(5,4,9) 89.6296 -DE/DX = 0.0 ! ! A22 A(5,4,16) 90.0599 -DE/DX = 0.0 ! ! A23 A(9,4,14) 73.4705 -DE/DX = 0.0 ! ! A24 A(9,4,16) 114.2076 -DE/DX = 0.0 ! ! A25 A(14,4,16) 117.0382 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9413 -DE/DX = 0.0 ! ! A27 A(4,5,10) 102.0602 -DE/DX = 0.0 ! ! A28 A(6,5,10) 120.9553 -DE/DX = 0.0 ! ! A29 A(6,5,14) 121.763 -DE/DX = 0.0 ! ! A30 A(10,5,14) 113.3673 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7152 -DE/DX = 0.0 ! ! A32 A(1,6,11) 118.3408 -DE/DX = 0.0 ! ! A33 A(5,6,11) 120.139 -DE/DX = 0.0 ! ! A34 A(2,13,8) 81.3682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6135 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 170.2586 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.4469 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -109.9448 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 0.7003 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 156.9948 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0171 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -169.723 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 169.7594 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) 0.0192 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.1171 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -175.0486 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 70.7428 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -176.9739 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 60.0946 -DE/DX = 0.0 ! ! D16 D(7,2,3,15) -54.114 -DE/DX = 0.0 ! ! D17 D(1,2,13,8) 122.7238 -DE/DX = 0.0 ! ! D18 D(7,2,13,8) -79.3339 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0587 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -101.9765 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -26.1272 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 102.5146 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 102.0373 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 0.0022 -DE/DX = 0.0 ! ! D25 D(8,3,4,14) 75.8514 -DE/DX = 0.0 ! ! D26 D(8,3,4,16) -155.5068 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 26.2223 -DE/DX = 0.0 ! ! D28 D(13,3,4,9) -75.8129 -DE/DX = 0.0 ! ! D29 D(13,3,4,14) 0.0364 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 128.6782 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -102.4147 -DE/DX = 0.0 ! ! D32 D(15,3,4,9) 155.5502 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -128.6006 -DE/DX = 0.0 ! ! D34 D(15,3,4,16) 0.0412 -DE/DX = 0.0 ! ! D35 D(8,3,13,2) 123.3078 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 52.0193 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 176.8703 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) 174.9585 -DE/DX = 0.0 ! ! D39 D(9,4,5,10) -60.1906 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -70.8338 -DE/DX = 0.0 ! ! D41 D(16,4,5,10) 54.0171 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -59.6327 -DE/DX = 0.0 ! ! D43 D(4,5,6,11) 109.9236 -DE/DX = 0.0 ! ! D44 D(10,5,6,1) -170.2719 -DE/DX = 0.0 ! ! D45 D(10,5,6,11) -0.7156 -DE/DX = 0.0 ! ! D46 D(14,5,6,1) 33.4768 -DE/DX = 0.0 ! ! D47 D(14,5,6,11) -156.9669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C6H10|PK1615|05-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2858558376,0.6575463969,0.3000827165|C,0.4410 533844,1.3953846632,-0.5034162077|C,-1.4291086314,0.7442576168,0.23947 79718|C,-1.4809494716,-0.6365394998,0.2366992033|C,0.3353856074,-1.423 1631327,-0.5069539582|C,1.2328776296,-0.7525464587,0.2984496707|H,0.36 63651705,2.469220311,-0.3946559069|H,-1.9267181082,1.3210844621,-0.529 9813108|H,-2.0203365787,-1.1711439154,-0.5351336433|H,0.1805975748,-2. 4886776156,-0.400685339|H,1.790623145,-1.2920343981,1.0634642948|H,1.8 826972568,1.1519034603,1.0660963352|H,0.1220483506,1.0380954739,-1.477 5709788|H,0.0448926335,-1.0408727817,-1.4805615326|H,-1.2546827033,1.2 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:14:12 2018.