Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13592. 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 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, pop=full gfprint, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55451 1.40734 0.51537 H 0.10785 1.04382 1.43392 H 0.52686 2.48459 0.42441 C 1.30383 0.63479 -0.30214 H 1.90643 1.07637 -1.09661 C 1.1957 -0.808 -0.29878 H 1.72445 -1.33845 -1.09125 C 0.33743 -1.4556 0.52137 H -0.04189 -1.02659 1.44254 H 0.15372 -2.51846 0.4377 C -1.47619 0.77242 -0.25064 H -1.86645 1.38126 0.55407 H -1.20128 1.33269 -1.13512 C -1.56457 -0.57512 -0.24945 H -1.37314 -1.16598 -1.13663 H -2.04081 -1.12432 0.55258 Add virtual bond connecting atoms C11 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.40D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.22D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0841 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3515 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2613 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3282 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1877 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4468 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3523 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2332 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3206 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3504 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2491 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.3155 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.1876 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 103.1928 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 97.6131 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 88.8163 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 121.0351 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.8141 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.5366 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.5631 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.7625 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 121.0361 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 123.2039 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.0973 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.1869 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.258 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.4757 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.0647 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 84.4568 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.7942 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 110.9819 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 99.2191 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.0845 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.4976 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.2629 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.7545 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 85.2446 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 85.3495 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.733 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 112.0342 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 69.497 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1496 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.394 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.0746 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 77.2714 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -115.2647 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -166.9254 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 22.3713 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.5552 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -171.2584 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 110.312 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -60.3913 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -59.8235 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 55.0052 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 177.3533 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 174.4914 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -70.6799 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 51.6682 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) -122.91 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 171.0418 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.1134 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0575 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -170.9859 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -23.0599 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.5682 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 61.2113 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 166.4134 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 1.0415 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.3154 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.4241 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.0884 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -175.2376 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -177.9903 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -55.4777 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 59.1963 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.3754 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.4009 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -96.6133 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 97.6042 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -25.6554 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.3701 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) -122.6441 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) 71.5734 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -96.5661 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -70.5406 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 166.4452 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.6627 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 96.4482 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 122.4737 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.5405 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -166.323 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 0.554511 1.407336 0.515374 2 1 0 0.107846 1.043823 1.433918 3 1 0 0.526859 2.484589 0.424413 4 6 0 1.303826 0.634793 -0.302144 5 1 0 1.906432 1.076371 -1.096613 6 6 0 1.195700 -0.807995 -0.298776 7 1 0 1.724449 -1.338448 -1.091249 8 6 0 0.337431 -1.455597 0.521373 9 1 0 -0.041888 -1.026588 1.442544 10 1 0 0.153717 -2.518459 0.437704 11 6 0 -1.476187 0.772424 -0.250644 12 1 0 -1.866446 1.381257 0.554070 13 1 0 -1.201278 1.332685 -1.135117 14 6 0 -1.564572 -0.575115 -0.249453 15 1 0 -1.373140 -1.165983 -1.136628 16 1 0 -2.040810 -1.124322 0.552575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084147 0.000000 3 H 1.081440 1.808447 0.000000 4 C 1.351529 2.147460 2.133848 0.000000 5 H 2.129725 3.104764 2.489944 1.090553 0.000000 6 C 2.445742 2.759508 3.436780 1.446838 2.166222 7 H 3.389590 3.829502 4.283347 2.166400 2.421672 8 C 2.871157 2.670683 3.945928 2.445778 3.389765 9 H 2.671951 2.075836 3.699788 2.759541 3.829583 10 H 3.946965 3.699243 5.016961 3.437023 4.283566 11 C 2.261334 2.328211 2.720185 2.783894 3.500023 12 H 2.421407 2.187652 2.638572 3.367631 4.129445 13 H 2.410910 2.897790 2.597205 2.730649 3.118500 14 C 3.000931 2.872574 3.766957 3.113577 3.936109 15 H 3.614819 3.699225 4.401536 3.332462 3.973078 16 H 3.625792 3.177159 4.430981 3.874483 4.810779 6 7 8 9 10 6 C 0.000000 7 H 1.090399 0.000000 8 C 1.352279 2.130280 0.000000 9 H 2.147464 3.104402 1.084660 0.000000 10 H 2.133968 2.489442 1.081863 1.809321 0.000000 11 C 3.104677 3.925107 2.974777 2.856666 3.736351 12 H 3.859651 4.795664 3.592476 3.148986 4.393448 13 H 3.320765 3.961913 3.589722 3.681670 4.375053 14 C 2.770518 3.479793 2.233167 2.320614 2.683522 15 H 2.725636 3.102718 2.399770 2.905820 2.576627 16 H 3.361526 4.114023 2.401405 2.190271 2.602453 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.082479 1.816084 0.000000 14 C 1.350435 2.136391 2.134499 0.000000 15 H 2.133778 3.096812 2.504572 1.082982 0.000000 16 H 2.135791 2.511639 3.096773 1.082442 1.816845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554509 -1.407337 0.515374 2 1 0 -0.107845 -1.043823 1.433918 3 1 0 -0.526856 -2.484590 0.424413 4 6 0 -1.303825 -0.634795 -0.302144 5 1 0 -1.906431 -1.076374 -1.096613 6 6 0 -1.195701 0.807993 -0.298776 7 1 0 -1.724451 1.338446 -1.091249 8 6 0 -0.337433 1.455597 0.521373 9 1 0 0.041887 1.026588 1.442544 10 1 0 -0.153720 2.518459 0.437704 11 6 0 1.476188 -0.772422 -0.250644 12 1 0 1.866448 -1.381254 0.554070 13 1 0 1.201280 -1.332683 -1.135117 14 6 0 1.564571 0.575117 -0.249453 15 1 0 1.373138 1.165985 -1.136628 16 1 0 2.040808 1.124325 0.552575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3089542 3.7044104 2.3693279 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.047870584331 -2.659480974126 0.973915839253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.203796977822 -1.972539832070 2.709712440258 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 H3 Shell 3 S 6 bf 6 - 6 -0.995613160897 -4.695194050226 0.802024460479 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 C4 Shell 4 SP 6 bf 7 - 10 -2.463872669641 -1.199588167726 -0.570969289452 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 H5 Shell 5 S 6 bf 11 - 11 -3.602631862188 -2.034051173567 -2.072298120519 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 C6 Shell 6 SP 6 bf 12 - 15 -2.259547779939 1.526886292737 -0.564604691836 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 16 - 16 -3.258739920568 2.529295855807 -2.062161629542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.637656054591 2.750678880060 0.985252306324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.079154054199 1.939970318011 2.726013217880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.290489587933 4.759197440364 0.827140810512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.789590893267 -1.459666055025 -0.473648393608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.527075059397 -2.610192701608 1.047040681691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.270089584559 -2.518406601173 -2.145060135540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.956610939560 1.086813831227 -0.471397729784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.594855396554 2.203392049196 -2.147915511727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.856568948749 2.124665852374 1.044215541122 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 143.2895434001 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=895192. 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) = 0.104871373679 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0050 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=1.60D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.95D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.56D-05 Max=5.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.05D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.13D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=5.06D-08 Max=4.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.03D-09 Max=7.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.05737 -0.95981 -0.93472 -0.80535 -0.75249 Alpha occ. eigenvalues -- -0.66202 -0.62073 -0.58847 -0.53864 -0.51611 Alpha occ. eigenvalues -- -0.50923 -0.46048 -0.45291 -0.43908 -0.42931 Alpha occ. eigenvalues -- -0.34039 -0.33526 Alpha virt. eigenvalues -- 0.01615 0.04067 0.09017 0.17437 0.19491 Alpha virt. eigenvalues -- 0.20981 0.21622 0.21719 0.21995 0.22090 Alpha virt. eigenvalues -- 0.22910 0.23567 0.23777 0.23833 0.24668 Alpha virt. eigenvalues -- 0.24680 0.24891 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05737 -0.95981 -0.93472 -0.80535 -0.75249 1 1 C 1S 0.35015 -0.12555 -0.46846 0.36193 0.02302 2 1PX -0.03361 0.10027 0.05643 0.06557 -0.14460 3 1PY 0.10351 -0.05037 -0.00429 -0.09199 0.03551 4 1PZ -0.06278 0.04519 0.06799 0.12119 -0.06506 5 2 H 1S 0.16249 -0.01618 -0.17100 0.23387 -0.05555 6 3 H 1S 0.11991 -0.03318 -0.21899 0.21561 -0.01478 7 4 C 1S 0.42036 -0.29623 -0.29766 -0.27977 0.16918 8 1PX 0.08956 0.00295 -0.06647 0.13126 -0.02988 9 1PY 0.05026 -0.04740 0.21605 -0.21732 -0.10232 10 1PZ 0.06521 -0.02027 -0.07196 0.18533 0.00209 11 5 H 1S 0.14015 -0.12013 -0.13452 -0.19548 0.11019 12 6 C 1S 0.42213 -0.27790 0.31115 -0.28322 -0.16472 13 1PX 0.08229 0.01657 0.09668 0.16172 0.01007 14 1PY -0.06215 0.05869 0.20099 0.19218 -0.10747 15 1PZ 0.06536 -0.01560 0.07329 0.18585 -0.00906 16 7 H 1S 0.14088 -0.11205 0.14040 -0.19733 -0.10474 17 8 C 1S 0.35478 -0.09489 0.47302 0.35964 -0.02979 18 1PX -0.04799 0.10578 -0.06260 0.07983 0.14931 19 1PY -0.09687 0.03453 0.00414 0.08099 0.01573 20 1PZ -0.06370 0.04043 -0.06972 0.12321 0.06021 21 9 H 1S 0.16429 -0.00499 0.17035 0.23381 0.04813 22 10 H 1S 0.12223 -0.01875 0.22041 0.21484 0.01345 23 11 C 1S 0.27062 0.51399 -0.11380 -0.11542 -0.41079 24 1PX -0.03749 0.04267 0.02913 -0.04675 0.00049 25 1PY 0.06868 0.15511 0.06377 -0.06886 0.29292 26 1PZ 0.01158 -0.00166 -0.00768 0.05337 -0.00290 27 12 H 1S 0.11193 0.20462 -0.07535 -0.00974 -0.29536 28 13 H 1S 0.11702 0.19212 -0.07825 -0.05000 -0.27818 29 14 C 1S 0.27303 0.52009 0.07863 -0.10699 0.41123 30 1PX -0.04683 0.02155 -0.02376 -0.03749 0.04129 31 1PY -0.06150 -0.15495 0.07894 0.08042 0.28957 32 1PZ 0.01180 -0.00162 0.00893 0.05453 0.00172 33 15 H 1S 0.11830 0.19668 0.06486 -0.04511 0.27819 34 16 H 1S 0.11324 0.20914 0.06147 -0.00387 0.29498 6 7 8 9 10 O O O O O Eigenvalues -- -0.66202 -0.62073 -0.58847 -0.53864 -0.51611 1 1 C 1S 0.24372 0.05980 -0.00599 -0.00319 0.03010 2 1PX 0.15145 -0.05728 0.07336 0.25399 0.01325 3 1PY -0.13665 -0.34846 -0.10613 -0.06946 -0.10664 4 1PZ 0.25035 -0.15324 0.14494 0.29006 0.15441 5 2 H 1S 0.24232 -0.15323 0.09980 0.23397 0.09035 6 3 H 1S 0.19590 0.26193 0.06246 0.04251 0.07950 7 4 C 1S -0.27981 -0.00387 0.02071 -0.01488 -0.01796 8 1PX 0.08195 -0.14977 -0.18179 -0.13425 -0.15001 9 1PY 0.14849 -0.29654 0.05473 0.29131 0.01512 10 1PZ 0.11981 -0.23272 -0.14130 -0.19363 -0.07514 11 5 H 1S -0.25402 0.24149 0.13415 0.06680 0.08904 12 6 C 1S 0.27999 -0.00685 0.02453 -0.01686 -0.00821 13 1PX -0.05846 -0.10318 -0.19007 -0.17702 -0.12383 14 1PY 0.16276 0.31519 -0.02413 -0.26761 0.00333 15 1PZ -0.12218 -0.22959 -0.14371 -0.19574 -0.03522 16 7 H 1S 0.25643 0.23854 0.13844 0.06613 0.06224 17 8 C 1S -0.24301 0.06291 -0.00915 -0.00316 0.03956 18 1PX -0.16824 -0.00379 0.08695 0.26146 0.00923 19 1PY -0.10734 0.35652 0.09191 0.03532 0.01663 20 1PZ -0.25476 -0.14883 0.14425 0.28905 0.17184 21 9 H 1S -0.24506 -0.15115 0.09782 0.23130 0.12237 22 10 H 1S -0.19251 0.26535 0.05995 0.04659 0.01881 23 11 C 1S -0.14114 0.01985 -0.00460 -0.02446 0.00828 24 1PX -0.01390 0.00078 0.18265 -0.13903 -0.04107 25 1PY 0.09964 -0.06725 -0.05426 -0.20119 0.56457 26 1PZ 0.03462 -0.12992 0.44180 -0.20596 -0.04896 27 12 H 1S -0.07815 -0.02686 0.28222 -0.05669 -0.26286 28 13 H 1S -0.11686 0.10861 -0.24797 0.19944 -0.17681 29 14 C 1S 0.14269 0.01338 -0.00421 -0.02440 0.01025 30 1PX 0.02775 0.00822 0.18920 -0.11042 -0.11700 31 1PY 0.09523 0.06275 0.02940 0.21795 -0.55394 32 1PZ -0.04322 -0.12951 0.44236 -0.20411 -0.04230 33 15 H 1S 0.12161 0.10453 -0.24826 0.19812 -0.18112 34 16 H 1S 0.07441 -0.03086 0.28316 -0.05602 -0.25846 11 12 13 14 15 O O O O O Eigenvalues -- -0.50923 -0.46048 -0.45291 -0.43908 -0.42931 1 1 C 1S 0.05358 0.04047 -0.00075 -0.00633 -0.00022 2 1PX -0.03907 -0.14026 0.29704 0.06674 0.11616 3 1PY 0.48356 -0.06012 -0.04123 0.31726 0.06859 4 1PZ 0.08994 -0.31040 -0.24643 0.06119 0.19070 5 2 H 1S 0.16962 -0.23732 -0.07064 0.17483 0.16273 6 3 H 1S -0.33404 0.08871 0.05499 -0.27001 -0.06646 7 4 C 1S 0.05299 -0.07607 -0.02117 -0.05144 0.02013 8 1PX 0.14762 0.23537 0.34909 -0.03116 -0.10184 9 1PY -0.00030 -0.00279 0.08968 -0.41949 0.01179 10 1PZ 0.22625 0.22271 -0.27470 -0.16211 -0.12573 11 5 H 1S -0.15100 -0.28102 -0.03846 0.22770 0.13808 12 6 C 1S -0.05509 0.07725 -0.01982 -0.05084 -0.02087 13 1PX -0.17086 -0.24191 0.32499 0.02963 0.10329 14 1PY 0.02663 0.03622 -0.13910 0.42011 0.00819 15 1PZ -0.23167 -0.21317 -0.28580 -0.16592 0.12324 16 7 H 1S 0.16344 0.28056 -0.02826 0.23251 -0.13211 17 8 C 1S -0.04748 -0.04069 -0.00145 -0.00661 0.00008 18 1PX 0.10969 0.11968 0.30954 0.02471 -0.10519 19 1PY 0.48244 -0.08096 -0.00398 -0.32733 0.07711 20 1PZ -0.05932 0.31643 -0.24023 0.06366 -0.18954 21 9 H 1S -0.15237 0.23779 -0.06609 0.17925 -0.15947 22 10 H 1S 0.34171 -0.08979 0.05295 -0.27263 0.05903 23 11 C 1S 0.01269 0.00652 -0.02222 -0.00776 -0.00479 24 1PX -0.00777 -0.08213 -0.29192 -0.14530 -0.16955 25 1PY 0.05151 -0.00367 0.08139 -0.04179 0.01581 26 1PZ 0.02757 -0.23889 0.17437 0.03440 -0.40154 27 12 H 1S -0.00310 -0.17110 -0.02602 -0.00222 -0.30613 28 13 H 1S -0.03683 0.18070 -0.07963 0.01942 0.29546 29 14 C 1S -0.01098 -0.00580 -0.02249 -0.00598 0.00472 30 1PX -0.00439 0.09224 -0.30094 -0.14261 0.17028 31 1PY -0.05166 -0.00953 -0.04320 0.06133 -0.00808 32 1PZ -0.03456 0.23002 0.18526 0.02580 0.40161 33 15 H 1S 0.00289 -0.17480 -0.08931 0.02631 -0.29624 34 16 H 1S -0.04314 0.17217 -0.02189 -0.00909 0.30608 16 17 18 19 20 O O V V V Eigenvalues -- -0.34039 -0.33526 0.01615 0.04067 0.09017 1 1 C 1S 0.05689 -0.02239 0.04612 -0.01195 0.02894 2 1PX 0.24206 -0.42488 0.47476 0.10757 0.34309 3 1PY 0.08092 -0.07340 0.07371 0.00502 0.04886 4 1PZ -0.08490 0.27755 -0.30190 -0.08029 -0.19484 5 2 H 1S 0.08499 0.00679 -0.01060 -0.05050 -0.01249 6 3 H 1S -0.02961 0.02202 -0.00490 0.00183 0.01644 7 4 C 1S -0.00456 -0.00112 0.00517 0.01410 0.04756 8 1PX 0.34666 -0.19941 -0.29443 -0.30077 -0.34182 9 1PY -0.01579 -0.01530 -0.02327 0.02019 0.02655 10 1PZ -0.29415 0.20013 0.23892 0.23358 0.29587 11 5 H 1S 0.02619 -0.03229 0.02215 -0.00565 -0.00506 12 6 C 1S -0.00500 -0.00155 0.00590 -0.01389 -0.04819 13 1PX 0.19809 0.34270 -0.30548 0.27828 0.34378 14 1PY -0.00689 -0.05705 0.06727 -0.01878 -0.02448 15 1PZ -0.14990 -0.32136 0.25234 -0.21452 -0.29832 16 7 H 1S 0.00537 0.04050 0.02188 0.00774 0.00434 17 8 C 1S 0.03871 0.05153 0.04753 0.01501 -0.03160 18 1PX -0.01867 0.46307 0.46239 -0.06685 -0.34064 19 1PY -0.02813 -0.17215 -0.14192 0.00906 0.10057 20 1PZ 0.07198 -0.27703 -0.30365 0.05338 0.19879 21 9 H 1S 0.07839 0.03751 -0.01547 0.05160 0.01245 22 10 H 1S -0.01200 -0.03316 -0.00568 0.00014 -0.01679 23 11 C 1S -0.06378 0.02398 -0.02465 0.03689 -0.03464 24 1PX 0.48989 0.26410 0.14392 -0.54448 0.32716 25 1PY 0.04917 -0.02876 0.01562 -0.00406 0.00713 26 1PZ -0.17378 -0.13101 -0.05959 0.21206 -0.13239 27 12 H 1S -0.02310 0.01925 -0.03213 -0.03085 -0.00361 28 13 H 1S -0.04442 0.05037 -0.02690 -0.02318 -0.00239 29 14 C 1S -0.04491 -0.05522 -0.02194 -0.04235 0.03760 30 1PX 0.54223 0.02384 0.09057 0.54643 -0.32830 31 1PY -0.10154 -0.05267 -0.02842 -0.08094 0.05243 32 1PZ -0.21682 0.01943 -0.04045 -0.21585 0.13523 33 15 H 1S -0.00995 -0.06655 -0.02989 0.02235 0.00326 34 16 H 1S -0.01016 -0.03022 -0.03653 0.03031 0.00468 21 22 23 24 25 V V V V V Eigenvalues -- 0.17437 0.19491 0.20981 0.21622 0.21719 1 1 C 1S 0.00937 -0.09427 -0.03077 -0.05699 0.12616 2 1PX -0.06398 0.19345 0.00809 -0.02062 -0.08296 3 1PY 0.18481 -0.03878 -0.05382 -0.02203 0.43452 4 1PZ 0.00798 0.29892 -0.01045 -0.05451 -0.00115 5 2 H 1S -0.08742 -0.25550 0.03997 0.10200 -0.21365 6 3 H 1S 0.23772 0.07098 -0.03066 0.01319 0.32305 7 4 C 1S 0.22262 0.00805 0.03517 0.05222 -0.23476 8 1PX 0.03141 0.25956 0.01091 -0.03735 -0.09758 9 1PY 0.58278 -0.04520 -0.02482 -0.00655 0.15607 10 1PZ -0.01891 0.29823 0.01403 -0.03090 -0.11640 11 5 H 1S 0.07723 0.36116 -0.01777 -0.08716 0.09866 12 6 C 1S -0.22146 0.01190 0.03720 -0.04184 -0.25572 13 1PX 0.05751 0.26575 0.01623 0.04068 -0.12435 14 1PY 0.58129 0.00365 0.02390 -0.00676 -0.13531 15 1PZ 0.02289 0.29907 0.01585 0.03455 -0.11994 16 7 H 1S -0.07669 0.36034 -0.01778 0.08212 0.10948 17 8 C 1S -0.00947 -0.09578 -0.03163 0.05637 0.13575 18 1PX 0.09231 0.19834 0.01840 0.02348 -0.15405 19 1PY 0.17539 0.00764 0.05282 -0.00555 -0.42815 20 1PZ -0.00552 0.30365 -0.00722 0.05710 -0.00731 21 9 H 1S 0.08673 -0.25861 0.03794 -0.09684 -0.21897 22 10 H 1S -0.23931 0.07292 -0.03101 -0.03183 0.32553 23 11 C 1S 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0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86301 17 8 C 1S 0.00000 1.12326 18 1PX 0.00000 0.00000 0.99807 19 1PY 0.00000 0.00000 0.00000 1.09768 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06712 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84642 22 10 H 1S 0.00000 0.86096 23 11 C 1S 0.00000 0.00000 1.11773 24 1PX 0.00000 0.00000 0.00000 1.02491 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02906 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11830 27 12 H 1S 0.00000 0.86155 28 13 H 1S 0.00000 0.00000 0.85425 29 14 C 1S 0.00000 0.00000 0.00000 1.11765 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02371 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02819 32 1PZ 0.00000 1.11748 33 15 H 1S 0.00000 0.00000 0.85447 34 16 H 1S 0.00000 0.00000 0.00000 0.86149 Gross orbital populations: 1 1 1 C 1S 1.12312 2 1PX 1.00473 3 1PY 1.09399 4 1PZ 1.06837 5 2 H 1S 0.84629 6 3 H 1S 0.86064 7 4 C 1S 1.10269 8 1PX 1.00726 9 1PY 0.98373 10 1PZ 1.04145 11 5 H 1S 0.86329 12 6 C 1S 1.10285 13 1PX 1.00214 14 1PY 0.99093 15 1PZ 1.04323 16 7 H 1S 0.86301 17 8 C 1S 1.12326 18 1PX 0.99807 19 1PY 1.09768 20 1PZ 1.06712 21 9 H 1S 0.84642 22 10 H 1S 0.86096 23 11 C 1S 1.11773 24 1PX 1.02491 25 1PY 1.02906 26 1PZ 1.11830 27 12 H 1S 0.86155 28 13 H 1S 0.85425 29 14 C 1S 1.11765 30 1PX 1.02371 31 1PY 1.02819 32 1PZ 1.11748 33 15 H 1S 0.85447 34 16 H 1S 0.86149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290201 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846289 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860640 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863289 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.863006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.286133 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846420 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860960 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289992 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854247 0.000000 0.000000 0.000000 14 C 0.000000 4.287034 0.000000 0.000000 15 H 0.000000 0.000000 0.854470 0.000000 16 H 0.000000 0.000000 0.000000 0.861494 Mulliken charges: 1 1 C -0.290201 2 H 0.153711 3 H 0.139360 4 C -0.135125 5 H 0.136711 6 C -0.139145 7 H 0.136994 8 C -0.286133 9 H 0.153580 10 H 0.139040 11 C -0.289992 12 H 0.138446 13 H 0.145753 14 C -0.287034 15 H 0.145530 16 H 0.138506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002870 4 C 0.001587 6 C -0.002151 8 C 0.006487 11 C -0.005794 14 C -0.002998 APT charges: 1 1 C -0.290201 2 H 0.153711 3 H 0.139360 4 C -0.135125 5 H 0.136711 6 C -0.139145 7 H 0.136994 8 C -0.286133 9 H 0.153580 10 H 0.139040 11 C -0.289992 12 H 0.138446 13 H 0.145753 14 C -0.287034 15 H 0.145530 16 H 0.138506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002870 4 C 0.001587 6 C -0.002151 8 C 0.006487 11 C -0.005794 14 C -0.002998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2434 Y= 0.0017 Z= 0.1165 Tot= 0.2699 N-N= 1.432895434001D+02 E-N=-2.445471772068D+02 KE=-2.101740879577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057368 -1.071273 2 O -0.959812 -0.975881 3 O -0.934723 -0.943465 4 O -0.805353 -0.816126 5 O -0.752488 -0.778896 6 O -0.662024 -0.682168 7 O -0.620728 -0.611414 8 O -0.588468 -0.585786 9 O -0.538644 -0.503101 10 O -0.516113 -0.491041 11 O -0.509230 -0.505164 12 O -0.460476 -0.478692 13 O -0.452908 -0.444942 14 O -0.439076 -0.446732 15 O -0.429313 -0.460450 16 O -0.340395 -0.357221 17 O -0.335260 -0.356352 18 V 0.016147 -0.263381 19 V 0.040667 -0.251262 20 V 0.090171 -0.220463 21 V 0.174371 -0.177356 22 V 0.194911 -0.203840 23 V 0.209810 -0.237590 24 V 0.216216 -0.166133 25 V 0.217193 -0.194272 26 V 0.219951 -0.165104 27 V 0.220903 -0.236607 28 V 0.229100 -0.244600 29 V 0.235669 -0.196681 30 V 0.237775 -0.232362 31 V 0.238334 -0.202175 32 V 0.246681 -0.206632 33 V 0.246797 -0.219948 34 V 0.248905 -0.209318 Total kinetic energy from orbitals=-2.101740879577D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.722 1.256 55.758 13.431 -1.008 26.437 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 0.019352373 0.006018067 0.007282158 2 1 -0.000027558 0.000002823 0.000029724 3 1 -0.000006587 0.000028719 -0.000003661 4 6 0.000004349 0.000006469 -0.000012102 5 1 -0.000000171 0.000002323 0.000004993 6 6 -0.000002689 -0.000006390 0.000002524 7 1 0.000000434 0.000002323 0.000000559 8 6 0.019677277 -0.009122677 0.007963139 9 1 -0.000006130 0.000002457 -0.000000019 10 1 -0.000000015 -0.000001973 0.000002640 11 6 -0.019331232 -0.006065871 -0.007294945 12 1 0.000013991 0.000006129 0.000007799 13 1 -0.000007014 0.000002965 -0.000015877 14 6 -0.019661383 0.009140675 -0.007977764 15 1 -0.000008141 -0.000004688 -0.000000312 16 1 0.000002496 -0.000011350 0.000011144 ------------------------------------------------------------------- Cartesian Forces: Max 0.019677277 RMS 0.006447010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018740048 RMS 0.002784607 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 --- -0.00425 0.00158 0.00538 0.00778 0.01035 Eigenvalues --- 0.01119 0.01288 0.01457 0.01569 0.01852 Eigenvalues --- 0.02085 0.02142 0.02515 0.02558 0.03009 Eigenvalues --- 0.03323 0.03861 0.04242 0.04486 0.05401 Eigenvalues --- 0.05808 0.05985 0.06524 0.08000 0.08926 Eigenvalues --- 0.10759 0.10995 0.12063 0.21919 0.22808 Eigenvalues --- 0.25110 0.26102 0.26417 0.27113 0.27286 Eigenvalues --- 0.27386 0.27680 0.27942 0.40273 0.61901 Eigenvalues --- 0.63302 0.71446 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D42 1 0.49249 0.47096 0.25198 -0.23342 0.20266 D47 D23 D3 D2 A6 1 -0.20261 0.18403 -0.16928 0.15590 0.15126 RFO step: Lambda0=1.949530779D-02 Lambda=-5.73947750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.02970959 RMS(Int)= 0.00159201 Iteration 2 RMS(Cart)= 0.00123821 RMS(Int)= 0.00090271 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00090271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04874 0.00025 0.00000 0.00062 0.00113 2.04987 R2 2.04363 0.00003 0.00000 0.00134 0.00134 2.04497 R3 2.55402 0.00079 0.00000 0.01702 0.01717 2.57119 R4 4.27330 0.01590 0.00000 -0.16461 -0.16517 4.10813 R5 4.39968 0.00394 0.00000 -0.02561 -0.02533 4.37435 R6 4.13406 0.00201 0.00000 0.04880 0.04860 4.18266 R7 2.06085 0.00000 0.00000 -0.00108 -0.00108 2.05977 R8 2.73413 0.00120 0.00000 -0.02336 -0.02310 2.71103 R9 2.06055 0.00000 0.00000 -0.00103 -0.00103 2.05952 R10 2.55544 0.00046 0.00000 0.01666 0.01678 2.57222 R11 2.04971 -0.00073 0.00000 -0.00008 0.00004 2.04975 R12 2.04442 0.00000 0.00000 0.00150 0.00150 2.04592 R13 4.22007 0.01874 0.00000 -0.13991 -0.13992 4.08015 R14 4.38532 0.00390 0.00000 -0.02429 -0.02436 4.36096 R15 2.04453 -0.00130 0.00000 0.00009 0.00023 2.04476 R16 2.04559 0.00001 0.00000 0.00135 0.00135 2.04694 R17 2.55195 -0.00120 0.00000 0.02017 0.01991 2.57186 R18 2.04654 0.00000 0.00000 0.00107 0.00107 2.04761 R19 2.04552 0.00001 0.00000 0.00068 0.00068 2.04620 A1 1.97657 0.00021 0.00000 0.00251 0.00198 1.97855 A2 2.15226 0.00033 0.00000 -0.00940 -0.01276 2.13950 A3 2.13258 -0.00023 0.00000 -0.01129 -0.01137 2.12121 A4 1.80105 -0.00009 0.00000 -0.02776 -0.02817 1.77288 A5 1.70367 0.00349 0.00000 0.04607 0.04658 1.75025 A6 1.55014 0.00529 0.00000 -0.06201 -0.06149 1.48865 A7 2.11246 -0.00015 0.00000 -0.00541 -0.00525 2.10721 A8 2.12606 0.00029 0.00000 -0.01285 -0.01374 2.11232 A9 2.03395 -0.00004 0.00000 0.01340 0.01358 2.04753 A10 2.03441 0.00012 0.00000 0.01336 0.01355 2.04796 A11 2.12516 -0.00007 0.00000 -0.01236 -0.01325 2.11190 A12 2.11248 0.00002 0.00000 -0.00571 -0.00551 2.10697 A13 2.15031 0.00093 0.00000 -0.00542 -0.00716 2.14315 A14 2.13100 -0.00004 0.00000 -0.01043 -0.01052 2.12048 A15 1.71368 0.00350 0.00000 0.04007 0.04036 1.75404 A16 1.97673 -0.00025 0.00000 -0.00192 -0.00334 1.97339 A17 1.78854 -0.00028 0.00000 -0.01830 -0.01844 1.77010 A18 1.48466 -0.00110 0.00000 0.04023 0.04040 1.52506 A19 1.47405 0.00079 0.00000 0.06870 0.06962 1.54367 A20 1.91627 -0.00045 0.00000 0.00259 0.00227 1.91854 A21 1.93700 -0.00014 0.00000 0.07583 0.07575 2.01275 A22 1.73170 0.00048 0.00000 -0.00140 -0.00064 1.73106 A23 1.99115 -0.00029 0.00000 -0.00109 -0.00502 1.98613 A24 2.13799 0.00125 0.00000 -0.00696 -0.00766 2.13032 A25 2.13389 -0.00082 0.00000 -0.01550 -0.01786 2.11603 A26 1.91558 -0.00160 0.00000 0.00308 0.00266 1.91823 A27 1.48780 0.00112 0.00000 0.07004 0.07099 1.55879 A28 1.48963 0.00029 0.00000 0.04544 0.04611 1.53574 A29 1.72322 -0.00013 0.00000 0.00074 0.00158 1.72480 A30 1.95537 -0.00019 0.00000 0.07529 0.07534 2.03070 A31 1.21295 0.00046 0.00000 0.03966 0.03938 1.25233 A32 2.13191 -0.00073 0.00000 -0.01582 -0.01838 2.11353 A33 2.13618 0.00080 0.00000 -0.00960 -0.01116 2.12502 A34 1.99098 0.00000 0.00000 -0.00192 -0.00575 1.98523 D1 1.34864 -0.00157 0.00000 -0.00529 -0.00471 1.34393 D2 -2.01175 -0.00008 0.00000 -0.09656 -0.09612 -2.10787 D3 -2.91340 -0.00208 0.00000 0.09557 0.09543 -2.81797 D4 0.39045 -0.00278 0.00000 0.13080 0.13032 0.52077 D5 -0.00969 -0.00040 0.00000 -0.00197 -0.00170 -0.01139 D6 -2.98902 -0.00110 0.00000 0.03326 0.03319 -2.95584 D7 1.92531 0.00193 0.00000 -0.00740 -0.00763 1.91768 D8 -1.05403 0.00123 0.00000 0.02784 0.02726 -1.02677 D9 -1.04412 0.00039 0.00000 -0.00893 -0.00929 -1.05341 D10 0.96002 0.00015 0.00000 -0.02557 -0.02532 0.93470 D11 3.09540 -0.00049 0.00000 -0.01680 -0.01708 3.07832 D12 3.04545 -0.00068 0.00000 -0.00521 -0.00493 3.04052 D13 -1.23360 -0.00092 0.00000 -0.02185 -0.02096 -1.25456 D14 0.90178 -0.00156 0.00000 -0.01308 -0.01272 0.88906 D15 -2.14518 -0.00016 0.00000 -0.00633 -0.00855 -2.15373 D16 2.98524 0.00063 0.00000 -0.03323 -0.03328 2.95196 D17 0.00198 0.00010 0.00000 0.00047 0.00037 0.00235 D18 -0.00100 -0.00003 0.00000 0.00203 0.00201 0.00101 D19 -2.98427 -0.00055 0.00000 0.03573 0.03566 -2.94860 D20 -0.40247 0.00360 0.00000 -0.12134 -0.12095 -0.52342 D21 2.99443 0.00041 0.00000 -0.03235 -0.03207 2.96236 D22 1.06834 -0.00176 0.00000 -0.03455 -0.03401 1.03433 D23 2.90446 0.00304 0.00000 -0.08781 -0.08784 2.81662 D24 0.01818 -0.00015 0.00000 0.00118 0.00105 0.01922 D25 -1.90791 -0.00232 0.00000 -0.00102 -0.00089 -1.90881 D26 -0.91497 0.00171 0.00000 0.00900 0.00915 -0.90583 D27 1.22327 0.00115 0.00000 0.01857 0.01808 1.24135 D28 -3.05847 0.00097 0.00000 0.00183 0.00263 -3.05584 D29 -3.10652 0.00054 0.00000 0.01135 0.01180 -3.09471 D30 -0.96827 -0.00003 0.00000 0.02093 0.02074 -0.94753 D31 1.03317 -0.00021 0.00000 0.00418 0.00529 1.03846 D32 0.00655 -0.00024 0.00000 0.00271 0.00262 0.00917 D33 0.46078 -0.00104 0.00000 0.01004 0.00988 0.47066 D34 -1.68622 -0.00025 0.00000 -0.08068 -0.08035 -1.76657 D35 1.70351 -0.00062 0.00000 0.05803 0.05773 1.76124 D36 -0.44777 0.00035 0.00000 -0.00562 -0.00535 -0.45312 D37 0.00646 -0.00044 0.00000 0.00170 0.00191 0.00837 D38 -2.14054 0.00034 0.00000 -0.08902 -0.08831 -2.22886 D39 1.24919 -0.00002 0.00000 0.04969 0.04976 1.29896 D40 -1.68540 0.00090 0.00000 -0.04687 -0.04668 -1.73208 D41 -1.23117 0.00010 0.00000 -0.03954 -0.03942 -1.27059 D42 2.90502 0.00089 0.00000 -0.13027 -0.12965 2.77537 D43 0.01157 0.00052 0.00000 0.00844 0.00843 0.02000 D44 1.68334 0.00010 0.00000 0.08423 0.08384 1.76717 D45 2.13757 -0.00070 0.00000 0.09155 0.09110 2.22867 D46 -0.00943 0.00009 0.00000 0.00083 0.00087 -0.00856 D47 -2.90288 -0.00028 0.00000 0.13954 0.13895 -2.76393 Item Value Threshold Converged? Maximum Force 0.018740 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.109706 0.001800 NO RMS Displacement 0.029932 0.001200 NO Predicted change in Energy= 6.951287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520507 1.390373 0.495263 2 1 0 0.137140 1.042609 1.448551 3 1 0 0.468805 2.464926 0.378170 4 6 0 1.322394 0.626173 -0.294829 5 1 0 1.929022 1.080709 -1.078066 6 6 0 1.219156 -0.804710 -0.289042 7 1 0 1.754363 -1.348307 -1.067395 8 6 0 0.313937 -1.439126 0.505214 9 1 0 -0.017597 -1.036072 1.456092 10 1 0 0.113167 -2.497795 0.400079 11 6 0 -1.435474 0.777894 -0.229289 12 1 0 -1.862186 1.380968 0.561300 13 1 0 -1.237624 1.328635 -1.140797 14 6 0 -1.525247 -0.580113 -0.230523 15 1 0 -1.408883 -1.147825 -1.146076 16 1 0 -2.045029 -1.117568 0.552695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.082150 1.810719 0.000000 4 C 1.360614 2.148865 2.136014 0.000000 5 H 2.134285 3.097755 2.483730 1.089982 0.000000 6 C 2.433441 2.757278 3.420339 1.434614 2.163625 7 H 3.385951 3.829083 4.275870 2.163799 2.435311 8 C 2.837047 2.660856 3.909188 2.433622 3.385978 9 H 2.664654 2.084446 3.695333 2.761224 3.833020 10 H 3.910605 3.692469 4.975496 3.421155 4.276439 11 C 2.173929 2.314808 2.615601 2.762816 3.483096 12 H 2.383626 2.213370 2.577212 3.382931 4.141368 13 H 2.402400 2.945592 2.551533 2.786181 3.176956 14 C 2.931670 2.866365 3.690395 3.093270 3.925384 15 H 3.585943 3.730989 4.347529 3.366239 4.014050 16 H 3.588180 3.198560 4.379964 3.885675 4.825442 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 C 1.361158 2.134520 0.000000 9 H 2.151414 3.099245 1.084683 0.000000 10 H 2.136501 2.483611 1.082655 1.808009 0.000000 11 C 3.091160 3.924055 2.918066 2.853306 3.677571 12 H 3.872330 4.814666 3.562525 3.169423 4.355779 13 H 3.363393 4.015394 3.574520 3.718082 4.340564 14 C 2.754200 3.470781 2.159123 2.307721 2.599916 15 H 2.785466 3.170568 2.404105 2.952870 2.555317 16 H 3.385455 4.136823 2.381255 2.221092 2.566345 11 12 13 14 15 11 C 0.000000 12 H 1.082041 0.000000 13 H 1.083193 1.813822 0.000000 14 C 1.360971 2.141576 2.134161 0.000000 15 H 2.132979 3.084706 2.482380 1.083547 0.000000 16 H 2.139119 2.505232 3.082811 1.082802 1.814227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457455 -1.407839 0.500174 2 1 0 -0.076249 -1.045090 1.448733 3 1 0 -0.368350 -2.480000 0.383644 4 6 0 -1.295158 -0.674196 -0.281678 5 1 0 -1.893715 -1.151447 -1.057578 6 6 0 -1.243528 0.759485 -0.278562 7 1 0 -1.806653 1.282299 -1.051435 8 6 0 -0.352955 1.427279 0.504816 9 1 0 0.003503 1.037826 1.452340 10 1 0 -0.191680 2.492342 0.396316 11 6 0 1.466948 -0.726310 -0.246927 12 1 0 1.923938 -1.312456 0.539461 13 1 0 1.278912 -1.285156 -1.155575 14 6 0 1.507673 0.634046 -0.250603 15 1 0 1.360687 1.195857 -1.165392 16 1 0 2.016455 1.191032 0.526165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908131 3.7809668 2.4077196 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7393759810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.000508 -0.005782 -0.018040 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111286932600 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012385877 0.006498758 0.006982167 2 1 -0.000537502 -0.000158033 0.000102078 3 1 0.000160620 0.000166390 0.000317646 4 6 -0.000097535 -0.004140616 -0.002540735 5 1 0.000178141 -0.000208517 -0.000009067 6 6 0.000441188 0.004082999 -0.002287262 7 1 0.000246534 0.000170529 0.000021561 8 6 0.011331989 -0.008661742 0.007074430 9 1 -0.000188796 0.000575022 0.000199744 10 1 0.000214205 -0.000142840 0.000105874 11 6 -0.014131396 -0.000589069 -0.006048555 12 1 0.000614713 -0.000031916 0.000812149 13 1 0.001786448 0.000392591 0.000310948 14 6 -0.015648488 0.003123779 -0.006401836 15 1 0.001993740 -0.000747763 0.000461678 16 1 0.001250262 -0.000329573 0.000899180 ------------------------------------------------------------------- Cartesian Forces: Max 0.015648488 RMS 0.004762417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011164752 RMS 0.001827207 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 --- -0.01688 0.00158 0.00540 0.00779 0.01046 Eigenvalues --- 0.01118 0.01295 0.01463 0.01568 0.01853 Eigenvalues --- 0.02082 0.02138 0.02535 0.02594 0.03005 Eigenvalues --- 0.03331 0.03859 0.04249 0.04593 0.05395 Eigenvalues --- 0.05806 0.06034 0.06506 0.07979 0.08938 Eigenvalues --- 0.10751 0.10984 0.12056 0.21896 0.22794 Eigenvalues --- 0.25099 0.26101 0.26415 0.27109 0.27284 Eigenvalues --- 0.27382 0.27679 0.27941 0.40136 0.61889 Eigenvalues --- 0.63289 0.71187 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.51560 0.48981 0.24526 -0.22179 0.19318 D42 D47 D3 A6 D2 1 0.18979 -0.18830 -0.17331 0.15876 0.13667 RFO step: Lambda0=8.836658581D-03 Lambda=-1.22746364D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.02487745 RMS(Int)= 0.00120160 Iteration 2 RMS(Cart)= 0.00090841 RMS(Int)= 0.00069314 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00069314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00015 0.00000 0.00100 0.00203 2.05189 R2 2.04497 0.00012 0.00000 0.00143 0.00143 2.04639 R3 2.57119 0.00331 0.00000 0.02632 0.02638 2.59756 R4 4.10813 0.00963 0.00000 -0.17274 -0.17276 3.93537 R5 4.37435 0.00286 0.00000 0.00326 0.00277 4.37713 R6 4.18266 0.00126 0.00000 0.08237 0.08242 4.26508 R7 2.05977 0.00002 0.00000 -0.00065 -0.00065 2.05912 R8 2.71103 -0.00132 0.00000 -0.03711 -0.03705 2.67398 R9 2.05952 0.00002 0.00000 -0.00057 -0.00057 2.05895 R10 2.57222 0.00306 0.00000 0.02625 0.02626 2.59847 R11 2.04975 -0.00022 0.00000 0.00136 0.00211 2.05187 R12 2.04592 0.00009 0.00000 0.00106 0.00106 2.04698 R13 4.08015 0.01116 0.00000 -0.15874 -0.15862 3.92153 R14 4.36096 0.00296 0.00000 0.00289 0.00240 4.36336 R15 2.04476 -0.00022 0.00000 0.00132 0.00126 2.04602 R16 2.04694 0.00026 0.00000 0.00079 0.00079 2.04773 R17 2.57186 0.00327 0.00000 0.03087 0.03081 2.60267 R18 2.04761 0.00022 0.00000 0.00082 0.00082 2.04843 R19 2.04620 0.00021 0.00000 0.00141 0.00141 2.04761 A1 1.97855 -0.00004 0.00000 -0.00074 -0.00199 1.97656 A2 2.13950 0.00036 0.00000 -0.01146 -0.01394 2.12556 A3 2.12121 0.00016 0.00000 -0.01415 -0.01466 2.10655 A4 1.77288 0.00021 0.00000 -0.00779 -0.00787 1.76501 A5 1.75025 0.00103 0.00000 0.01309 0.01305 1.76330 A6 1.48865 0.00307 0.00000 -0.07669 -0.07617 1.41249 A7 2.10721 -0.00009 0.00000 -0.00820 -0.00814 2.09907 A8 2.11232 0.00067 0.00000 -0.01033 -0.01055 2.10177 A9 2.04753 -0.00041 0.00000 0.01607 0.01613 2.06366 A10 2.04796 -0.00039 0.00000 0.01604 0.01613 2.06409 A11 2.11190 0.00063 0.00000 -0.01004 -0.01031 2.10159 A12 2.10697 -0.00007 0.00000 -0.00830 -0.00820 2.09877 A13 2.14315 0.00046 0.00000 -0.01221 -0.01381 2.12934 A14 2.12048 0.00026 0.00000 -0.01336 -0.01384 2.10665 A15 1.75404 0.00094 0.00000 0.00932 0.00930 1.76335 A16 1.97339 -0.00001 0.00000 -0.00025 -0.00202 1.97137 A17 1.77010 0.00022 0.00000 -0.00118 -0.00118 1.76892 A18 1.52506 -0.00080 0.00000 0.04387 0.04378 1.56884 A19 1.54367 -0.00008 0.00000 0.05158 0.05251 1.59618 A20 1.91854 -0.00048 0.00000 0.00206 0.00207 1.92060 A21 2.01275 -0.00061 0.00000 0.05540 0.05489 2.06765 A22 1.73106 0.00013 0.00000 -0.00197 -0.00108 1.72998 A23 1.98613 -0.00020 0.00000 -0.00202 -0.00488 1.98125 A24 2.13032 0.00081 0.00000 -0.01703 -0.01784 2.11248 A25 2.11603 -0.00016 0.00000 -0.01296 -0.01459 2.10145 A26 1.91823 -0.00095 0.00000 0.00500 0.00488 1.92311 A27 1.55879 -0.00007 0.00000 0.04624 0.04710 1.60589 A28 1.53574 -0.00022 0.00000 0.03795 0.03807 1.57381 A29 1.72480 -0.00015 0.00000 0.00066 0.00148 1.72627 A30 2.03070 -0.00076 0.00000 0.04984 0.04940 2.08010 A31 1.25233 -0.00009 0.00000 0.03393 0.03418 1.28651 A32 2.11353 -0.00008 0.00000 -0.01279 -0.01423 2.09930 A33 2.12502 0.00066 0.00000 -0.01615 -0.01710 2.10792 A34 1.98523 -0.00013 0.00000 -0.00278 -0.00486 1.98037 D1 1.34393 -0.00060 0.00000 0.02890 0.02907 1.37300 D2 -2.10787 0.00108 0.00000 -0.06382 -0.06383 -2.17170 D3 -2.81797 -0.00178 0.00000 0.09551 0.09547 -2.72250 D4 0.52077 -0.00276 0.00000 0.10861 0.10839 0.62916 D5 -0.01139 0.00001 0.00000 -0.00228 -0.00204 -0.01343 D6 -2.95584 -0.00097 0.00000 0.01082 0.01089 -2.94495 D7 1.91768 0.00109 0.00000 -0.00853 -0.00873 1.90895 D8 -1.02677 0.00011 0.00000 0.00457 0.00420 -1.02257 D9 -1.05341 0.00019 0.00000 -0.00994 -0.01045 -1.06385 D10 0.93470 0.00004 0.00000 -0.01736 -0.01722 0.91748 D11 3.07832 -0.00027 0.00000 -0.00963 -0.00988 3.06844 D12 3.04052 -0.00045 0.00000 0.00331 0.00346 3.04398 D13 -1.25456 -0.00061 0.00000 -0.00411 -0.00331 -1.25787 D14 0.88906 -0.00092 0.00000 0.00362 0.00402 0.89308 D15 -2.15373 -0.00017 0.00000 -0.01299 -0.01418 -2.16791 D16 2.95196 0.00098 0.00000 -0.01280 -0.01285 2.93911 D17 0.00235 0.00000 0.00000 0.00140 0.00138 0.00373 D18 0.00101 0.00000 0.00000 0.00240 0.00239 0.00340 D19 -2.94860 -0.00098 0.00000 0.01660 0.01663 -2.93198 D20 -0.52342 0.00324 0.00000 -0.10497 -0.10474 -0.62817 D21 2.96236 0.00068 0.00000 -0.01152 -0.01154 2.95082 D22 1.03433 -0.00038 0.00000 -0.01109 -0.01080 1.02353 D23 2.81662 0.00226 0.00000 -0.09293 -0.09288 2.72375 D24 0.01922 -0.00031 0.00000 0.00052 0.00032 0.01955 D25 -1.90881 -0.00137 0.00000 0.00095 0.00106 -1.90775 D26 -0.90583 0.00109 0.00000 -0.00317 -0.00334 -0.90916 D27 1.24135 0.00077 0.00000 0.00366 0.00323 1.24458 D28 -3.05584 0.00065 0.00000 -0.00222 -0.00202 -3.05786 D29 -3.09471 0.00037 0.00000 0.00824 0.00861 -3.08611 D30 -0.94753 0.00005 0.00000 0.01507 0.01517 -0.93237 D31 1.03846 -0.00007 0.00000 0.00918 0.00993 1.04839 D32 0.00917 -0.00014 0.00000 0.00065 0.00054 0.00971 D33 0.47066 -0.00056 0.00000 0.00400 0.00298 0.47364 D34 -1.76657 0.00064 0.00000 -0.05514 -0.05544 -1.82201 D35 1.76124 -0.00077 0.00000 0.04457 0.04383 1.80507 D36 -0.45312 0.00016 0.00000 -0.00309 -0.00203 -0.45516 D37 0.00837 -0.00026 0.00000 0.00027 0.00040 0.00878 D38 -2.22886 0.00095 0.00000 -0.05887 -0.05801 -2.28687 D39 1.29896 -0.00046 0.00000 0.04084 0.04125 1.34021 D40 -1.73208 0.00083 0.00000 -0.04849 -0.04783 -1.77991 D41 -1.27059 0.00041 0.00000 -0.04514 -0.04540 -1.31598 D42 2.77537 0.00162 0.00000 -0.10428 -0.10381 2.67155 D43 0.02000 0.00020 0.00000 -0.00457 -0.00455 0.01545 D44 1.76717 -0.00065 0.00000 0.06108 0.06125 1.82842 D45 2.22867 -0.00107 0.00000 0.06443 0.06369 2.29236 D46 -0.00856 0.00014 0.00000 0.00529 0.00527 -0.00329 D47 -2.76393 -0.00127 0.00000 0.10500 0.10454 -2.65940 Item Value Threshold Converged? Maximum Force 0.011165 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.095121 0.001800 NO RMS Displacement 0.024909 0.001200 NO Predicted change in Energy= 4.108217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482241 1.375868 0.488624 2 1 0 0.171298 1.047848 1.475900 3 1 0 0.425720 2.449302 0.357362 4 6 0 1.314206 0.615559 -0.298274 5 1 0 1.918312 1.086023 -1.073540 6 6 0 1.214621 -0.795926 -0.291414 7 1 0 1.748571 -1.354554 -1.059495 8 6 0 0.281343 -1.424056 0.499292 9 1 0 0.013291 -1.048274 1.482094 10 1 0 0.078661 -2.481624 0.381722 11 6 0 -1.385139 0.785504 -0.219334 12 1 0 -1.862139 1.375574 0.553026 13 1 0 -1.235406 1.326439 -1.146255 14 6 0 -1.476362 -0.588743 -0.221198 15 1 0 -1.402029 -1.140213 -1.151453 16 1 0 -2.040740 -1.107956 0.544290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085816 0.000000 3 H 1.082905 1.811057 0.000000 4 C 1.374571 2.154253 2.140532 0.000000 5 H 2.141650 3.090818 2.476659 1.089640 0.000000 6 C 2.421060 2.758881 3.402172 1.415011 2.156069 7 H 3.384593 3.832435 4.269278 2.156265 2.446513 8 C 2.807143 2.660110 3.878646 2.421353 3.384370 9 H 2.661459 2.102079 3.697047 2.762324 3.836091 10 H 3.880019 3.696346 4.943184 3.403162 4.269684 11 C 2.082509 2.316276 2.525868 2.705841 3.425312 12 H 2.345265 2.256982 2.534852 3.375131 4.125696 13 H 2.371832 2.988666 2.506198 2.779378 3.163704 14 C 2.863507 2.876344 3.630753 3.040322 3.880096 15 H 3.545559 3.763768 4.301372 3.344934 3.998356 16 H 3.540892 3.226221 4.332718 3.864723 4.806767 6 7 8 9 10 6 C 0.000000 7 H 1.089549 0.000000 8 C 1.375053 2.141823 0.000000 9 H 2.156897 3.092682 1.085801 0.000000 10 H 2.141283 2.477093 1.083213 1.808198 0.000000 11 C 3.043824 3.886625 2.859325 2.865869 3.630166 12 H 3.859397 4.805315 3.526377 3.202413 4.321346 13 H 3.352285 4.012402 3.545924 3.755892 4.308460 14 C 2.699860 3.418977 2.075182 2.308991 2.522817 15 H 2.775798 3.159221 2.374714 2.991180 2.518423 16 H 3.375373 4.122113 2.343932 2.258779 2.530860 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083611 1.811840 0.000000 14 C 1.377273 2.146343 2.140494 0.000000 15 H 2.139513 3.073456 2.472278 1.083983 0.000000 16 H 2.144324 2.489959 3.071283 1.083548 1.812330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379568 -1.401482 0.497720 2 1 0 -0.068936 -1.052740 1.477966 3 1 0 -0.261053 -2.469890 0.366794 4 6 0 -1.271764 -0.694783 -0.272999 5 1 0 -1.862046 -1.202838 -1.035076 6 6 0 -1.257426 0.720152 -0.270109 7 1 0 -1.839658 1.243561 -1.027847 8 6 0 -0.347841 1.405480 0.500443 9 1 0 -0.037628 1.049105 1.478058 10 1 0 -0.211793 2.473037 0.377300 11 6 0 1.433964 -0.701412 -0.249170 12 1 0 1.961346 -1.259629 0.514056 13 1 0 1.298295 -1.252801 -1.172087 14 6 0 1.442026 0.675826 -0.254780 15 1 0 1.315606 1.219388 -1.184069 16 1 0 1.989521 1.230121 0.498270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4416411 3.9214647 2.4778215 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 144.4087387440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000407 -0.005041 -0.012014 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112835784063 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.012728205 0.005633163 0.004344156 2 1 0.000860212 0.000065031 0.000960612 3 1 0.000756263 0.000556597 0.000754076 4 6 0.005620929 -0.015450136 -0.007994867 5 1 0.000854598 -0.000137170 0.000529267 6 6 0.007629770 0.014320231 -0.007805030 7 1 0.000852967 0.000016687 0.000522554 8 6 -0.013594793 -0.003856227 0.004255533 9 1 0.001250054 0.000068952 0.001076927 10 1 0.000664836 -0.000573456 0.000475709 11 6 0.006366524 0.015637061 0.001623264 12 1 -0.001263347 0.000020617 0.000518079 13 1 0.000255494 0.000285572 -0.000734178 14 6 0.002822449 -0.016170801 0.001582762 15 1 0.000425700 -0.000391908 -0.000557432 16 1 -0.000773449 -0.000024213 0.000448568 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170801 RMS 0.005883150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014585403 RMS 0.002567338 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 --- -0.06646 0.00159 0.00585 0.00777 0.01095 Eigenvalues --- 0.01123 0.01322 0.01468 0.01571 0.01853 Eigenvalues --- 0.02079 0.02128 0.02533 0.02704 0.02993 Eigenvalues --- 0.03334 0.03857 0.04244 0.04766 0.05381 Eigenvalues --- 0.05790 0.06155 0.06450 0.07932 0.08950 Eigenvalues --- 0.10735 0.10975 0.12041 0.21806 0.22729 Eigenvalues --- 0.25060 0.26100 0.26408 0.27099 0.27277 Eigenvalues --- 0.27370 0.27677 0.27938 0.39589 0.61870 Eigenvalues --- 0.63251 0.70040 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54844 0.51448 0.22527 0.19966 -0.19578 D3 A6 D42 D47 R8 1 -0.17183 0.17113 0.15535 -0.15082 0.12869 RFO step: Lambda0=1.770585654D-03 Lambda=-1.47505246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01601031 RMS(Int)= 0.00024478 Iteration 2 RMS(Cart)= 0.00021773 RMS(Int)= 0.00011079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05189 0.00047 0.00000 -0.00064 -0.00063 2.05126 R2 2.04639 0.00042 0.00000 -0.00147 -0.00147 2.04493 R3 2.59756 0.01272 0.00000 0.00606 0.00612 2.60368 R4 3.93537 -0.00426 0.00000 0.07802 0.07797 4.01334 R5 4.37713 -0.00069 0.00000 0.04511 0.04518 4.42231 R6 4.26508 0.00029 0.00000 0.04883 0.04880 4.31388 R7 2.05912 0.00004 0.00000 0.00071 0.00071 2.05984 R8 2.67398 -0.00794 0.00000 -0.00692 -0.00685 2.66713 R9 2.05895 0.00004 0.00000 0.00082 0.00082 2.05977 R10 2.59847 0.01255 0.00000 0.00594 0.00596 2.60443 R11 2.05187 0.00066 0.00000 -0.00020 -0.00022 2.05165 R12 2.04698 0.00038 0.00000 -0.00196 -0.00196 2.04502 R13 3.92153 -0.00460 0.00000 0.08340 0.08342 4.00495 R14 4.36336 0.00016 0.00000 0.04879 0.04874 4.41210 R15 2.04602 0.00126 0.00000 0.00050 0.00048 2.04650 R16 2.04773 0.00081 0.00000 -0.00055 -0.00055 2.04718 R17 2.60267 0.01459 0.00000 0.00515 0.00507 2.60774 R18 2.04843 0.00071 0.00000 -0.00087 -0.00087 2.04756 R19 2.04761 0.00073 0.00000 -0.00066 -0.00066 2.04695 A1 1.97656 -0.00034 0.00000 0.00200 0.00198 1.97854 A2 2.12556 -0.00038 0.00000 0.00143 0.00114 2.12670 A3 2.10655 0.00038 0.00000 0.00362 0.00375 2.11030 A4 1.76501 0.00045 0.00000 0.01816 0.01811 1.78312 A5 1.76330 -0.00111 0.00000 -0.02164 -0.02162 1.74167 A6 1.41249 -0.00132 0.00000 0.01140 0.01146 1.42395 A7 2.09907 -0.00009 0.00000 -0.00295 -0.00306 2.09601 A8 2.10177 0.00077 0.00000 0.00878 0.00860 2.11037 A9 2.06366 -0.00054 0.00000 -0.00056 -0.00064 2.06302 A10 2.06409 -0.00062 0.00000 -0.00093 -0.00101 2.06309 A11 2.10159 0.00093 0.00000 0.00928 0.00905 2.11064 A12 2.09877 -0.00015 0.00000 -0.00294 -0.00303 2.09574 A13 2.12934 -0.00088 0.00000 -0.00281 -0.00306 2.12627 A14 2.10665 0.00022 0.00000 0.00331 0.00344 2.11009 A15 1.76335 -0.00112 0.00000 -0.02131 -0.02129 1.74206 A16 1.97137 0.00005 0.00000 0.00771 0.00760 1.97896 A17 1.76892 0.00059 0.00000 0.01598 0.01589 1.78480 A18 1.56884 0.00057 0.00000 -0.00219 -0.00214 1.56669 A19 1.59618 0.00000 0.00000 -0.02427 -0.02421 1.57196 A20 1.92060 -0.00041 0.00000 -0.00231 -0.00236 1.91825 A21 2.06765 0.00024 0.00000 -0.02756 -0.02764 2.04001 A22 1.72998 -0.00049 0.00000 -0.00437 -0.00427 1.72571 A23 1.98125 0.00021 0.00000 0.00882 0.00861 1.98986 A24 2.11248 -0.00031 0.00000 -0.00203 -0.00203 2.11046 A25 2.10145 0.00007 0.00000 0.00617 0.00592 2.10737 A26 1.92311 -0.00036 0.00000 -0.00336 -0.00340 1.91971 A27 1.60589 -0.00010 0.00000 -0.03201 -0.03191 1.57398 A28 1.57381 0.00041 0.00000 -0.00761 -0.00750 1.56631 A29 1.72627 -0.00059 0.00000 -0.00317 -0.00307 1.72320 A30 2.08010 0.00015 0.00000 -0.03602 -0.03604 2.04406 A31 1.28651 0.00042 0.00000 -0.00152 -0.00162 1.28489 A32 2.09930 0.00008 0.00000 0.00814 0.00769 2.10700 A33 2.10792 -0.00015 0.00000 0.00205 0.00190 2.10982 A34 1.98037 0.00011 0.00000 0.00963 0.00920 1.98956 D1 1.37300 0.00087 0.00000 0.01730 0.01728 1.39028 D2 -2.17170 0.00010 0.00000 0.03631 0.03628 -2.13542 D3 -2.72250 0.00101 0.00000 -0.01569 -0.01569 -2.73820 D4 0.62916 0.00025 0.00000 -0.04490 -0.04496 0.58420 D5 -0.01343 0.00000 0.00000 0.00429 0.00426 -0.00917 D6 -2.94495 -0.00076 0.00000 -0.02492 -0.02501 -2.96995 D7 1.90895 -0.00006 0.00000 0.01309 0.01299 1.92195 D8 -1.02257 -0.00082 0.00000 -0.01611 -0.01627 -1.03884 D9 -1.06385 -0.00014 0.00000 0.00747 0.00743 -1.05642 D10 0.91748 0.00008 0.00000 0.01602 0.01595 0.93343 D11 3.06844 0.00005 0.00000 0.01119 0.01112 3.07955 D12 3.04398 -0.00030 0.00000 0.00485 0.00491 3.04888 D13 -1.25787 -0.00008 0.00000 0.01340 0.01343 -1.24445 D14 0.89308 -0.00012 0.00000 0.00857 0.00859 0.90167 D15 -2.16791 -0.00032 0.00000 0.00698 0.00678 -2.16113 D16 2.93911 0.00077 0.00000 0.02748 0.02758 2.96668 D17 0.00373 -0.00008 0.00000 -0.00154 -0.00156 0.00217 D18 0.00340 -0.00002 0.00000 -0.00082 -0.00084 0.00256 D19 -2.93198 -0.00087 0.00000 -0.02984 -0.02997 -2.96195 D20 -0.62817 -0.00064 0.00000 0.04594 0.04596 -0.58221 D21 2.95082 0.00102 0.00000 0.02156 0.02165 2.97247 D22 1.02353 0.00099 0.00000 0.01538 0.01557 1.03910 D23 2.72375 -0.00146 0.00000 0.01607 0.01601 2.73975 D24 0.01955 0.00020 0.00000 -0.00832 -0.00830 0.01125 D25 -1.90775 0.00017 0.00000 -0.01449 -0.01438 -1.92212 D26 -0.90916 0.00011 0.00000 0.00035 0.00036 -0.90881 D27 1.24458 0.00006 0.00000 -0.00646 -0.00644 1.23813 D28 -3.05786 0.00018 0.00000 0.00228 0.00236 -3.05550 D29 -3.08611 0.00008 0.00000 -0.00117 -0.00111 -3.08721 D30 -0.93237 0.00002 0.00000 -0.00798 -0.00791 -0.94027 D31 1.04839 0.00015 0.00000 0.00076 0.00090 1.04928 D32 0.00971 0.00002 0.00000 -0.00525 -0.00526 0.00445 D33 0.47364 0.00007 0.00000 -0.01265 -0.01255 0.46109 D34 -1.82201 0.00035 0.00000 0.03359 0.03370 -1.78830 D35 1.80507 0.00021 0.00000 -0.01621 -0.01618 1.78890 D36 -0.45516 -0.00016 0.00000 0.00265 0.00257 -0.45259 D37 0.00878 -0.00011 0.00000 -0.00475 -0.00472 0.00405 D38 -2.28687 0.00017 0.00000 0.04149 0.04153 -2.24534 D39 1.34021 0.00004 0.00000 -0.00831 -0.00835 1.33186 D40 -1.77991 -0.00027 0.00000 0.00018 0.00013 -1.77979 D41 -1.31598 -0.00021 0.00000 -0.00722 -0.00717 -1.32315 D42 2.67155 0.00007 0.00000 0.03902 0.03908 2.71064 D43 0.01545 -0.00007 0.00000 -0.01078 -0.01080 0.00465 D44 1.82842 -0.00024 0.00000 -0.03451 -0.03460 1.79383 D45 2.29236 -0.00018 0.00000 -0.04191 -0.04189 2.25047 D46 -0.00329 0.00010 0.00000 0.00433 0.00436 0.00107 D47 -2.65940 -0.00004 0.00000 -0.04547 -0.04552 -2.70492 Item Value Threshold Converged? Maximum Force 0.014585 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.061470 0.001800 NO RMS Displacement 0.015990 0.001200 NO Predicted change in Energy= 1.553077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495882 1.384275 0.498702 2 1 0 0.171527 1.044447 1.477264 3 1 0 0.458249 2.459615 0.383672 4 6 0 1.306369 0.614238 -0.306597 5 1 0 1.915344 1.084661 -1.078601 6 6 0 1.206743 -0.793619 -0.301299 7 1 0 1.744922 -1.351055 -1.067911 8 6 0 0.294426 -1.436197 0.507544 9 1 0 0.018347 -1.045455 1.482129 10 1 0 0.107965 -2.496898 0.401480 11 6 0 -1.407940 0.789266 -0.230550 12 1 0 -1.883702 1.380341 0.542165 13 1 0 -1.226161 1.331075 -1.150868 14 6 0 -1.502299 -0.587461 -0.229327 15 1 0 -1.395196 -1.150463 -1.148884 16 1 0 -2.058025 -1.105999 0.542429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085483 0.000000 3 H 1.082129 1.811312 0.000000 4 C 1.377808 2.157570 2.145040 0.000000 5 H 2.143018 3.094343 2.480296 1.090018 0.000000 6 C 2.426633 2.759246 3.407779 1.411387 2.152731 7 H 3.390636 3.833004 4.275960 2.152744 2.441695 8 C 2.827672 2.666281 3.901222 2.427167 3.390864 9 H 2.664349 2.095513 3.699410 2.759189 3.833188 10 H 3.901722 3.701685 4.968907 3.408330 4.276076 11 C 2.123766 2.340184 2.578759 2.721010 3.442480 12 H 2.379984 2.282805 2.583541 3.388785 4.140901 13 H 2.385234 2.990445 2.542765 2.764120 3.151983 14 C 2.900086 2.894351 3.674805 3.055923 3.898403 15 H 3.565896 3.764160 4.337816 3.334977 3.995047 16 H 3.567326 3.235619 4.366971 3.872881 4.818132 6 7 8 9 10 6 C 0.000000 7 H 1.089985 0.000000 8 C 1.378207 2.143186 0.000000 9 H 2.157851 3.094699 1.085687 0.000000 10 H 2.145314 2.480261 1.082175 1.811773 0.000000 11 C 3.057302 3.901627 2.897502 2.886826 3.673732 12 H 3.871483 4.818691 3.560664 3.222701 4.361136 13 H 3.339926 4.003503 3.566554 3.758905 4.340858 14 C 2.717827 3.439585 2.119328 2.334781 2.576202 15 H 2.759678 3.147561 2.383321 2.988538 2.544800 16 H 3.386468 4.137107 2.375768 2.279917 2.577980 11 12 13 14 15 11 C 0.000000 12 H 1.082962 0.000000 13 H 1.083322 1.816906 0.000000 14 C 1.379957 2.147769 2.146222 0.000000 15 H 2.146170 3.082734 2.487289 1.083524 0.000000 16 H 2.147588 2.492443 3.081977 1.083199 1.817101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394201 -1.412178 0.507871 2 1 0 -0.077756 -1.049840 1.480932 3 1 0 -0.289557 -2.483197 0.393971 4 6 0 -1.264164 -0.697577 -0.286398 5 1 0 -1.853191 -1.207923 -1.048456 6 6 0 -1.254747 0.713778 -0.284793 7 1 0 -1.838814 1.233725 -1.044127 8 6 0 -0.373501 1.415418 0.509286 9 1 0 -0.058546 1.045585 1.480236 10 1 0 -0.256881 2.485601 0.398783 11 6 0 1.456612 -0.698477 -0.250749 12 1 0 1.980639 -1.255970 0.515675 13 1 0 1.296223 -1.253117 -1.167393 14 6 0 1.462703 0.681465 -0.253091 15 1 0 1.306155 1.234148 -1.171819 16 1 0 1.995514 1.236421 0.509442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3904230 3.8575595 2.4483368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9677824633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000035 0.003295 -0.001736 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112863199771 A.U. after 15 cycles NFock= 14 Conv=0.18D-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 0.001070010 0.000529515 0.000814596 2 1 -0.000487173 -0.000129882 -0.000339735 3 1 -0.000240284 -0.000079119 0.000033457 4 6 0.000298214 0.001077464 -0.000248686 5 1 -0.000092162 -0.000006588 -0.000123681 6 6 0.000139733 -0.001313412 -0.000107840 7 1 -0.000107674 0.000014446 -0.000138468 8 6 0.001196385 -0.000374070 0.000765203 9 1 -0.000272803 0.000064643 -0.000272663 10 1 -0.000240289 0.000144139 0.000019742 11 6 -0.001756408 -0.000169832 -0.000570820 12 1 0.000629346 -0.000015061 0.000248812 13 1 0.000666885 -0.000045397 0.000170664 14 6 -0.002028620 0.000364128 -0.000652321 15 1 0.000574354 0.000000382 0.000176577 16 1 0.000650484 -0.000061357 0.000225164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028620 RMS 0.000611024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147995 RMS 0.000213369 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07583 0.00163 0.00629 0.00835 0.01086 Eigenvalues --- 0.01124 0.01327 0.01469 0.01580 0.01847 Eigenvalues --- 0.02091 0.02264 0.02551 0.02690 0.03083 Eigenvalues --- 0.03362 0.03893 0.04247 0.04773 0.05392 Eigenvalues --- 0.05799 0.06139 0.06471 0.07959 0.09045 Eigenvalues --- 0.10750 0.10991 0.12054 0.21830 0.22745 Eigenvalues --- 0.25066 0.26100 0.26412 0.27102 0.27279 Eigenvalues --- 0.27369 0.27678 0.27937 0.39732 0.61882 Eigenvalues --- 0.63255 0.69958 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.54620 0.50995 0.22523 -0.19674 0.19649 D3 A6 D42 D47 R8 1 -0.16867 0.16744 0.16119 -0.16046 0.13293 RFO step: Lambda0=3.267035736D-05 Lambda=-2.34966534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466903 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 -0.00004 0.00000 0.00032 0.00033 2.05160 R2 2.04493 -0.00007 0.00000 -0.00037 -0.00037 2.04456 R3 2.60368 0.00035 0.00000 0.00280 0.00281 2.60649 R4 4.01334 0.00073 0.00000 -0.01728 -0.01729 3.99604 R5 4.42231 0.00007 0.00000 -0.00806 -0.00807 4.41424 R6 4.31388 -0.00022 0.00000 -0.00540 -0.00539 4.30848 R7 2.05984 0.00003 0.00000 -0.00065 -0.00065 2.05919 R8 2.66713 0.00115 0.00000 0.00011 0.00012 2.66726 R9 2.05977 0.00004 0.00000 -0.00060 -0.00060 2.05917 R10 2.60443 0.00013 0.00000 0.00242 0.00242 2.60685 R11 2.05165 -0.00009 0.00000 -0.00013 -0.00013 2.05152 R12 2.04502 -0.00010 0.00000 -0.00033 -0.00033 2.04469 R13 4.00495 0.00083 0.00000 -0.01078 -0.01078 3.99417 R14 4.41210 -0.00002 0.00000 -0.00335 -0.00335 4.40874 R15 2.04650 -0.00014 0.00000 -0.00021 -0.00021 2.04629 R16 2.04718 -0.00006 0.00000 0.00003 0.00003 2.04721 R17 2.60774 0.00002 0.00000 0.00262 0.00262 2.61036 R18 2.04756 -0.00009 0.00000 -0.00019 -0.00019 2.04738 R19 2.04695 -0.00014 0.00000 -0.00058 -0.00058 2.04637 A1 1.97854 0.00006 0.00000 0.00042 0.00042 1.97896 A2 2.12670 0.00003 0.00000 -0.00237 -0.00237 2.12434 A3 2.11030 0.00001 0.00000 0.00082 0.00082 2.11112 A4 1.78312 -0.00011 0.00000 -0.00427 -0.00428 1.77885 A5 1.74167 0.00014 0.00000 0.00301 0.00301 1.74469 A6 1.42395 0.00024 0.00000 -0.00739 -0.00739 1.41656 A7 2.09601 0.00009 0.00000 0.00113 0.00112 2.09713 A8 2.11037 -0.00017 0.00000 -0.00383 -0.00383 2.10654 A9 2.06302 0.00008 0.00000 0.00231 0.00231 2.06533 A10 2.06309 0.00010 0.00000 0.00220 0.00220 2.06528 A11 2.11064 -0.00021 0.00000 -0.00384 -0.00384 2.10681 A12 2.09574 0.00010 0.00000 0.00119 0.00119 2.09693 A13 2.12627 0.00015 0.00000 -0.00090 -0.00091 2.12537 A14 2.11009 -0.00001 0.00000 0.00069 0.00070 2.11079 A15 1.74206 0.00019 0.00000 0.00346 0.00347 1.74553 A16 1.97896 0.00001 0.00000 -0.00056 -0.00056 1.97841 A17 1.78480 -0.00021 0.00000 -0.00518 -0.00519 1.77962 A18 1.56669 -0.00018 0.00000 -0.00198 -0.00199 1.56471 A19 1.57196 -0.00018 0.00000 0.00244 0.00245 1.57441 A20 1.91825 0.00003 0.00000 -0.00036 -0.00036 1.91788 A21 2.04001 -0.00019 0.00000 0.00473 0.00472 2.04473 A22 1.72571 -0.00002 0.00000 -0.00477 -0.00477 1.72093 A23 1.98986 0.00004 0.00000 0.00162 0.00162 1.99148 A24 2.11046 -0.00001 0.00000 0.00012 0.00012 2.11058 A25 2.10737 0.00010 0.00000 -0.00163 -0.00163 2.10573 A26 1.91971 -0.00003 0.00000 -0.00158 -0.00160 1.91811 A27 1.57398 -0.00016 0.00000 -0.00073 -0.00072 1.57326 A28 1.56631 -0.00018 0.00000 -0.00026 -0.00026 1.56605 A29 1.72320 -0.00004 0.00000 -0.00094 -0.00095 1.72226 A30 2.04406 -0.00019 0.00000 -0.00024 -0.00024 2.04382 A31 1.28489 -0.00015 0.00000 -0.00119 -0.00119 1.28370 A32 2.10700 0.00010 0.00000 -0.00127 -0.00128 2.10572 A33 2.10982 0.00002 0.00000 0.00028 0.00029 2.11011 A34 1.98956 0.00003 0.00000 0.00226 0.00225 1.99182 D1 1.39028 -0.00024 0.00000 -0.00665 -0.00664 1.38363 D2 -2.13542 0.00003 0.00000 -0.00944 -0.00943 -2.14485 D3 -2.73820 -0.00027 0.00000 0.00252 0.00251 -2.73569 D4 0.58420 -0.00025 0.00000 0.00483 0.00482 0.58902 D5 -0.00917 0.00002 0.00000 -0.00065 -0.00065 -0.00981 D6 -2.96995 0.00004 0.00000 0.00166 0.00166 -2.96829 D7 1.92195 -0.00001 0.00000 -0.00347 -0.00347 1.91848 D8 -1.03884 0.00001 0.00000 -0.00116 -0.00116 -1.04000 D9 -1.05642 0.00006 0.00000 0.00765 0.00765 -1.04877 D10 0.93343 0.00010 0.00000 0.00926 0.00926 0.94269 D11 3.07955 0.00014 0.00000 0.00845 0.00845 3.08800 D12 3.04888 0.00003 0.00000 0.00714 0.00715 3.05603 D13 -1.24445 0.00008 0.00000 0.00875 0.00876 -1.23569 D14 0.90167 0.00011 0.00000 0.00795 0.00795 0.90962 D15 -2.16113 0.00011 0.00000 0.00946 0.00945 -2.15168 D16 2.96668 -0.00004 0.00000 -0.00453 -0.00454 2.96214 D17 0.00217 0.00002 0.00000 -0.00182 -0.00183 0.00034 D18 0.00256 -0.00002 0.00000 -0.00216 -0.00217 0.00040 D19 -2.96195 0.00004 0.00000 0.00055 0.00054 -2.96140 D20 -0.58221 0.00028 0.00000 -0.00554 -0.00555 -0.58775 D21 2.97247 -0.00016 0.00000 -0.00321 -0.00320 2.96927 D22 1.03910 -0.00003 0.00000 0.00047 0.00047 1.03957 D23 2.73975 0.00034 0.00000 -0.00287 -0.00287 2.73688 D24 0.01125 -0.00010 0.00000 -0.00053 -0.00053 0.01072 D25 -1.92212 0.00003 0.00000 0.00314 0.00314 -1.91899 D26 -0.90881 -0.00015 0.00000 0.00179 0.00180 -0.90701 D27 1.23813 -0.00012 0.00000 -0.00029 -0.00029 1.23784 D28 -3.05550 -0.00009 0.00000 0.00196 0.00197 -3.05353 D29 -3.08721 -0.00014 0.00000 0.00158 0.00159 -3.08562 D30 -0.94027 -0.00011 0.00000 -0.00050 -0.00050 -0.94077 D31 1.04928 -0.00008 0.00000 0.00175 0.00176 1.05104 D32 0.00445 -0.00002 0.00000 -0.00584 -0.00585 -0.00139 D33 0.46109 -0.00007 0.00000 -0.00520 -0.00520 0.45589 D34 -1.78830 0.00015 0.00000 -0.00318 -0.00318 -1.79149 D35 1.78890 -0.00026 0.00000 -0.00713 -0.00714 1.78176 D36 -0.45259 0.00002 0.00000 -0.00485 -0.00484 -0.45743 D37 0.00405 -0.00002 0.00000 -0.00420 -0.00419 -0.00014 D38 -2.24534 0.00020 0.00000 -0.00219 -0.00218 -2.24752 D39 1.33186 -0.00021 0.00000 -0.00614 -0.00613 1.32573 D40 -1.77979 0.00019 0.00000 -0.00314 -0.00314 -1.78293 D41 -1.32315 0.00014 0.00000 -0.00250 -0.00249 -1.32564 D42 2.71064 0.00036 0.00000 -0.00048 -0.00047 2.71017 D43 0.00465 -0.00005 0.00000 -0.00443 -0.00443 0.00023 D44 1.79383 -0.00019 0.00000 -0.00382 -0.00382 1.79001 D45 2.25047 -0.00023 0.00000 -0.00317 -0.00317 2.24729 D46 0.00107 -0.00001 0.00000 -0.00116 -0.00116 -0.00009 D47 -2.70492 -0.00042 0.00000 -0.00511 -0.00511 -2.71003 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.018597 0.001800 NO RMS Displacement 0.004669 0.001200 NO Predicted change in Energy= 4.576550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490869 1.380258 0.499111 2 1 0 0.169702 1.035622 1.477236 3 1 0 0.448408 2.455572 0.387390 4 6 0 1.306932 0.614787 -0.307456 5 1 0 1.915192 1.088361 -1.077612 6 6 0 1.207815 -0.793174 -0.303664 7 1 0 1.743757 -1.351384 -1.070826 8 6 0 0.292575 -1.432829 0.506376 9 1 0 0.021250 -1.041822 1.482113 10 1 0 0.100969 -2.492454 0.400495 11 6 0 -1.403580 0.790039 -0.231848 12 1 0 -1.878667 1.384252 0.538715 13 1 0 -1.219408 1.327343 -1.154350 14 6 0 -1.500711 -0.587875 -0.226830 15 1 0 -1.394276 -1.152401 -1.145411 16 1 0 -2.054376 -1.103525 0.547908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085658 0.000000 3 H 1.081936 1.811546 0.000000 4 C 1.379294 2.157666 2.146710 0.000000 5 H 2.144750 3.094635 2.483336 1.089676 0.000000 6 C 2.425338 2.755681 3.407140 1.411451 2.153962 7 H 3.390619 3.829892 4.277528 2.153922 2.445770 8 C 2.820077 2.655357 3.893341 2.425690 3.390915 9 H 2.655806 2.082747 3.689532 2.756789 3.831043 10 H 3.893539 3.689365 4.960226 3.407416 4.277668 11 C 2.114615 2.335915 2.566576 2.717223 3.437813 12 H 2.369871 2.279952 2.566301 3.384689 4.134420 13 H 2.379450 2.989979 2.536035 2.758144 3.144633 14 C 2.892565 2.886151 3.665911 3.055447 3.898974 15 H 3.559858 3.756561 4.331562 3.334913 3.997273 16 H 3.556661 3.222751 4.353948 3.870741 4.817069 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 C 1.379488 2.144792 0.000000 9 H 2.158416 3.095215 1.085618 0.000000 10 H 2.146742 2.483059 1.082002 1.811238 0.000000 11 C 3.054686 3.898116 2.891896 2.885051 3.665827 12 H 3.870033 4.816252 3.556864 3.222657 4.355102 13 H 3.333417 3.995360 3.558462 3.755411 4.330333 14 C 2.717382 3.438292 2.113625 2.333006 2.566386 15 H 2.758343 3.145220 2.377500 2.986607 2.534033 16 H 3.385762 4.136127 2.370305 2.277009 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082850 0.000000 13 H 1.083339 1.817782 0.000000 14 C 1.381343 2.148999 2.146506 0.000000 15 H 2.146569 3.083103 2.485919 1.083425 0.000000 16 H 2.148753 2.493991 3.082851 1.082893 1.818089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384239 -1.408847 0.509409 2 1 0 -0.070722 -1.040803 1.481471 3 1 0 -0.271686 -2.479206 0.398739 4 6 0 -1.263002 -0.701949 -0.284646 5 1 0 -1.850844 -1.217296 -1.043759 6 6 0 -1.258389 0.709494 -0.284794 7 1 0 -1.843162 1.228462 -1.043796 8 6 0 -0.374767 1.411214 0.508798 9 1 0 -0.061727 1.041925 1.480497 10 1 0 -0.256364 2.480997 0.398012 11 6 0 1.454040 -0.695101 -0.254066 12 1 0 1.980571 -1.254056 0.509412 13 1 0 1.291022 -1.246055 -1.172489 14 6 0 1.458706 0.686234 -0.252906 15 1 0 1.299484 1.239849 -1.170494 16 1 0 1.989339 1.239919 0.511633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008889 3.8657512 2.4553489 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 144.0464106391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000143 -0.000836 -0.001553 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112863082602 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000540002 0.000343308 0.000313559 2 1 -0.000169010 0.000019623 -0.000085545 3 1 0.000060342 0.000036702 0.000073706 4 6 0.000286203 -0.000796843 -0.000441500 5 1 -0.000004620 -0.000019643 -0.000018618 6 6 0.000314130 0.000635431 -0.000307316 7 1 0.000003262 0.000012874 -0.000009388 8 6 -0.000495517 -0.000218334 0.000229136 9 1 -0.000023371 0.000029471 -0.000039435 10 1 0.000048008 -0.000022887 0.000051782 11 6 0.000101270 0.000745996 0.000078895 12 1 0.000073272 -0.000044755 0.000092611 13 1 0.000168041 -0.000008117 -0.000010685 14 6 -0.000028266 -0.000726942 -0.000003033 15 1 0.000103636 0.000008767 0.000001776 16 1 0.000102623 0.000005350 0.000074055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796843 RMS 0.000273551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686074 RMS 0.000122800 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08244 0.00310 0.00601 0.00843 0.01086 Eigenvalues --- 0.01101 0.01293 0.01452 0.01588 0.01875 Eigenvalues --- 0.02081 0.02264 0.02539 0.02574 0.03139 Eigenvalues --- 0.03390 0.03884 0.04243 0.04701 0.05394 Eigenvalues --- 0.05798 0.06056 0.06467 0.07955 0.09139 Eigenvalues --- 0.10747 0.10991 0.12056 0.21824 0.22739 Eigenvalues --- 0.25068 0.26100 0.26414 0.27101 0.27279 Eigenvalues --- 0.27360 0.27678 0.27932 0.39673 0.61866 Eigenvalues --- 0.63234 0.69426 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54562 -0.52953 -0.21905 -0.19116 0.18921 A6 D3 D42 R8 R5 1 -0.17578 0.16270 -0.14953 -0.14036 -0.13698 RFO step: Lambda0=2.212778466D-06 Lambda=-7.91568212D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225378 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05160 0.00000 0.00000 -0.00013 -0.00013 2.05146 R2 2.04456 0.00003 0.00000 0.00000 0.00000 2.04456 R3 2.60649 0.00069 0.00000 0.00083 0.00083 2.60732 R4 3.99604 -0.00021 0.00000 -0.00117 -0.00117 3.99487 R5 4.41424 -0.00008 0.00000 -0.00661 -0.00661 4.40763 R6 4.30848 -0.00008 0.00000 -0.00781 -0.00781 4.30067 R7 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R8 2.66726 -0.00038 0.00000 -0.00069 -0.00069 2.66657 R9 2.05917 0.00000 0.00000 0.00004 0.00004 2.05921 R10 2.60685 0.00051 0.00000 0.00046 0.00046 2.60731 R11 2.05152 0.00001 0.00000 -0.00017 -0.00017 2.05135 R12 2.04469 0.00001 0.00000 -0.00016 -0.00016 2.04453 R13 3.99417 -0.00019 0.00000 0.00320 0.00320 3.99737 R14 4.40874 -0.00004 0.00000 -0.00085 -0.00085 4.40789 R15 2.04629 0.00005 0.00000 -0.00011 -0.00011 2.04618 R16 2.04721 0.00003 0.00000 0.00004 0.00004 2.04726 R17 2.61036 0.00066 0.00000 0.00064 0.00064 2.61100 R18 2.04738 0.00000 0.00000 -0.00020 -0.00020 2.04718 R19 2.04637 0.00000 0.00000 -0.00024 -0.00024 2.04613 A1 1.97896 -0.00003 0.00000 -0.00062 -0.00062 1.97834 A2 2.12434 0.00000 0.00000 0.00088 0.00088 2.12522 A3 2.11112 0.00003 0.00000 0.00013 0.00013 2.11125 A4 1.77885 0.00004 0.00000 0.00291 0.00290 1.78175 A5 1.74469 -0.00009 0.00000 -0.00094 -0.00094 1.74374 A6 1.41656 -0.00004 0.00000 0.00154 0.00154 1.41809 A7 2.09713 0.00000 0.00000 -0.00027 -0.00027 2.09686 A8 2.10654 0.00004 0.00000 0.00026 0.00026 2.10680 A9 2.06533 -0.00003 0.00000 0.00019 0.00019 2.06553 A10 2.06528 -0.00004 0.00000 0.00009 0.00009 2.06538 A11 2.10681 0.00006 0.00000 0.00030 0.00030 2.10711 A12 2.09693 -0.00001 0.00000 -0.00020 -0.00020 2.09673 A13 2.12537 -0.00002 0.00000 -0.00014 -0.00014 2.12523 A14 2.11079 0.00001 0.00000 0.00027 0.00027 2.11106 A15 1.74553 -0.00009 0.00000 -0.00131 -0.00131 1.74422 A16 1.97841 0.00001 0.00000 0.00033 0.00033 1.97874 A17 1.77962 0.00005 0.00000 0.00209 0.00209 1.78171 A18 1.56471 0.00001 0.00000 -0.00159 -0.00160 1.56311 A19 1.57441 -0.00003 0.00000 -0.00050 -0.00050 1.57391 A20 1.91788 -0.00003 0.00000 -0.00035 -0.00035 1.91753 A21 2.04473 -0.00002 0.00000 0.00060 0.00060 2.04533 A22 1.72093 -0.00002 0.00000 -0.00193 -0.00194 1.71900 A23 1.99148 0.00003 0.00000 0.00153 0.00152 1.99300 A24 2.11058 0.00000 0.00000 -0.00009 -0.00009 2.11049 A25 2.10573 -0.00001 0.00000 -0.00034 -0.00034 2.10539 A26 1.91811 0.00001 0.00000 0.00032 0.00031 1.91843 A27 1.57326 -0.00004 0.00000 -0.00244 -0.00244 1.57082 A28 1.56605 -0.00003 0.00000 -0.00162 -0.00162 1.56443 A29 1.72226 -0.00001 0.00000 0.00119 0.00119 1.72345 A30 2.04382 -0.00003 0.00000 -0.00256 -0.00256 2.04127 A31 1.28370 -0.00002 0.00000 -0.00259 -0.00259 1.28111 A32 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A33 2.11011 -0.00001 0.00000 0.00001 0.00001 2.11012 A34 1.99182 0.00003 0.00000 0.00158 0.00157 1.99339 D1 1.38363 0.00005 0.00000 0.00050 0.00051 1.38414 D2 -2.14485 0.00006 0.00000 0.00154 0.00154 -2.14331 D3 -2.73569 -0.00002 0.00000 -0.00369 -0.00369 -2.73938 D4 0.58902 -0.00006 0.00000 -0.00489 -0.00489 0.58413 D5 -0.00981 -0.00002 0.00000 -0.00272 -0.00272 -0.01253 D6 -2.96829 -0.00006 0.00000 -0.00392 -0.00392 -2.97221 D7 1.91848 -0.00003 0.00000 0.00026 0.00026 1.91874 D8 -1.04000 -0.00007 0.00000 -0.00094 -0.00094 -1.04094 D9 -1.04877 -0.00001 0.00000 0.00344 0.00344 -1.04533 D10 0.94269 0.00002 0.00000 0.00497 0.00497 0.94766 D11 3.08800 -0.00001 0.00000 0.00430 0.00430 3.09230 D12 3.05603 -0.00002 0.00000 0.00261 0.00261 3.05864 D13 -1.23569 0.00001 0.00000 0.00414 0.00414 -1.23155 D14 0.90962 -0.00002 0.00000 0.00347 0.00347 0.91309 D15 -2.15168 -0.00003 0.00000 0.00303 0.00303 -2.14865 D16 2.96214 0.00004 0.00000 -0.00053 -0.00054 2.96161 D17 0.00034 0.00000 0.00000 -0.00173 -0.00173 -0.00139 D18 0.00040 0.00000 0.00000 -0.00167 -0.00167 -0.00127 D19 -2.96140 -0.00004 0.00000 -0.00286 -0.00286 -2.96426 D20 -0.58775 0.00003 0.00000 0.00375 0.00375 -0.58400 D21 2.96927 0.00006 0.00000 0.00235 0.00235 2.97161 D22 1.03957 0.00005 0.00000 0.00057 0.00057 1.04014 D23 2.73688 0.00000 0.00000 0.00251 0.00251 2.73939 D24 0.01072 0.00002 0.00000 0.00110 0.00110 0.01182 D25 -1.91899 0.00001 0.00000 -0.00067 -0.00067 -1.91966 D26 -0.90701 -0.00002 0.00000 0.00277 0.00277 -0.90423 D27 1.23784 -0.00003 0.00000 0.00179 0.00179 1.23963 D28 -3.05353 0.00000 0.00000 0.00338 0.00338 -3.05015 D29 -3.08562 -0.00001 0.00000 0.00222 0.00222 -3.08340 D30 -0.94077 -0.00002 0.00000 0.00124 0.00124 -0.93953 D31 1.05104 0.00000 0.00000 0.00283 0.00283 1.05387 D32 -0.00139 0.00000 0.00000 -0.00376 -0.00376 -0.00516 D33 0.45589 0.00000 0.00000 -0.00326 -0.00326 0.45263 D34 -1.79149 0.00004 0.00000 -0.00088 -0.00088 -1.79237 D35 1.78176 -0.00003 0.00000 -0.00559 -0.00559 1.77617 D36 -0.45743 -0.00001 0.00000 -0.00368 -0.00368 -0.46111 D37 -0.00014 -0.00001 0.00000 -0.00318 -0.00318 -0.00332 D38 -2.24752 0.00003 0.00000 -0.00081 -0.00080 -2.24832 D39 1.32573 -0.00004 0.00000 -0.00551 -0.00551 1.32022 D40 -1.78293 0.00001 0.00000 -0.00145 -0.00145 -1.78438 D41 -1.32564 0.00001 0.00000 -0.00095 -0.00095 -1.32659 D42 2.71017 0.00005 0.00000 0.00142 0.00143 2.71159 D43 0.00023 -0.00002 0.00000 -0.00328 -0.00328 -0.00305 D44 1.79001 -0.00006 0.00000 -0.00481 -0.00481 1.78520 D45 2.24729 -0.00006 0.00000 -0.00431 -0.00431 2.24298 D46 -0.00009 -0.00002 0.00000 -0.00193 -0.00193 -0.00202 D47 -2.71003 -0.00009 0.00000 -0.00663 -0.00664 -2.71666 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.009400 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-2.851410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489783 1.379985 0.499831 2 1 0 0.164728 1.033627 1.475984 3 1 0 0.449942 2.455731 0.391357 4 6 0 1.305889 0.614793 -0.307704 5 1 0 1.914715 1.089249 -1.076856 6 6 0 1.207021 -0.792823 -0.305096 7 1 0 1.742442 -1.350361 -1.073138 8 6 0 0.293427 -1.433887 0.506099 9 1 0 0.021400 -1.042219 1.481275 10 1 0 0.103407 -2.493791 0.401001 11 6 0 -1.403363 0.790724 -0.233478 12 1 0 -1.877681 1.386657 0.536150 13 1 0 -1.215995 1.325626 -1.156757 14 6 0 -1.501662 -0.587436 -0.225849 15 1 0 -1.394736 -1.153803 -1.143116 16 1 0 -2.052868 -1.101300 0.551644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085587 0.000000 3 H 1.081935 1.811117 0.000000 4 C 1.379732 2.158522 2.147180 0.000000 5 H 2.144972 3.095569 2.483644 1.089666 0.000000 6 C 2.425579 2.755820 3.407539 1.411087 2.153750 7 H 3.390896 3.830223 4.278042 2.153671 2.445688 8 C 2.820722 2.654406 3.894457 2.425788 3.391244 9 H 2.655124 2.080795 3.688797 2.756093 3.830383 10 H 3.894251 3.688093 4.961648 3.407568 4.278209 11 C 2.113995 2.332418 2.568542 2.715973 3.436575 12 H 2.367752 2.275819 2.565485 3.382747 4.131889 13 H 2.378427 2.987137 2.539515 2.754282 3.140637 14 C 2.891922 2.881135 3.667502 3.055224 3.899631 15 H 3.559602 3.751862 4.334303 3.334549 3.998517 16 H 3.553102 3.214040 4.352266 3.868424 4.815832 6 7 8 9 10 6 C 0.000000 7 H 1.089685 0.000000 8 C 1.379729 2.144903 0.000000 9 H 2.158476 3.095475 1.085529 0.000000 10 H 2.147051 2.483335 1.081919 1.811292 0.000000 11 C 3.053990 3.896840 2.893953 2.886175 3.668918 12 H 3.869524 4.815222 3.559506 3.224780 4.358997 13 H 3.329288 3.990019 3.557859 3.754604 4.330749 14 C 2.717614 3.438628 2.115318 2.332555 2.569703 15 H 2.757122 3.144108 2.376605 2.984178 2.534620 16 H 3.384677 4.135979 2.370187 2.273828 2.571235 11 12 13 14 15 11 C 0.000000 12 H 1.082793 0.000000 13 H 1.083361 1.818650 0.000000 14 C 1.381682 2.149204 2.146627 0.000000 15 H 2.146788 3.083360 2.485901 1.083321 0.000000 16 H 2.148960 2.494166 3.083661 1.082764 1.818820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375479 -1.410550 0.510606 2 1 0 -0.060056 -1.038639 1.480498 3 1 0 -0.259517 -2.480891 0.403341 4 6 0 -1.258407 -0.708953 -0.284290 5 1 0 -1.844041 -1.228589 -1.042172 6 6 0 -1.261904 0.702128 -0.285807 7 1 0 -1.849197 1.217091 -1.045618 8 6 0 -0.383732 1.410159 0.508649 9 1 0 -0.067657 1.042142 1.479747 10 1 0 -0.272911 2.480736 0.398499 11 6 0 1.457333 -0.687729 -0.255753 12 1 0 1.986504 -1.245412 0.506748 13 1 0 1.293783 -1.237546 -1.174788 14 6 0 1.455489 0.693948 -0.252188 15 1 0 1.292354 1.248347 -1.168492 16 1 0 1.980943 1.248734 0.514942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990489 3.8665350 2.4556566 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 144.0479874650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000115 -0.000073 -0.002795 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860652987 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000032794 0.000036221 0.000050476 2 1 0.000014860 -0.000001532 0.000008208 3 1 -0.000001472 -0.000002782 -0.000023347 4 6 0.000050122 -0.000020844 -0.000027356 5 1 -0.000013179 -0.000002717 -0.000014263 6 6 0.000028419 -0.000035377 -0.000003274 7 1 0.000001861 0.000002622 -0.000004047 8 6 -0.000000995 0.000032117 0.000008542 9 1 -0.000000268 0.000001126 0.000008607 10 1 -0.000018317 0.000008496 0.000002618 11 6 -0.000006303 0.000089073 0.000007441 12 1 -0.000013460 -0.000014058 0.000020020 13 1 0.000009898 0.000017142 0.000005319 14 6 -0.000017975 -0.000089344 -0.000038823 15 1 0.000012240 -0.000010573 0.000003324 16 1 -0.000012637 -0.000009571 -0.000003444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089344 RMS 0.000026272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085372 RMS 0.000013729 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07863 0.00412 0.00623 0.00829 0.01077 Eigenvalues --- 0.01102 0.01300 0.01439 0.01594 0.01880 Eigenvalues --- 0.02081 0.02243 0.02498 0.02581 0.03130 Eigenvalues --- 0.03394 0.03873 0.04240 0.04677 0.05394 Eigenvalues --- 0.05799 0.06015 0.06469 0.07957 0.09175 Eigenvalues --- 0.10748 0.10992 0.12057 0.21827 0.22742 Eigenvalues --- 0.25069 0.26100 0.26415 0.27102 0.27279 Eigenvalues --- 0.27358 0.27678 0.27932 0.39720 0.61862 Eigenvalues --- 0.63239 0.69286 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54400 0.52937 0.22165 0.19217 -0.19186 A6 D3 D42 R5 R8 1 0.17760 -0.16387 0.15026 0.13688 0.13422 RFO step: Lambda0=2.599463221D-09 Lambda=-4.74835750D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094765 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 0.00000 0.00000 0.00002 0.00002 2.05148 R2 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R3 2.60732 0.00007 0.00000 0.00004 0.00004 2.60736 R4 3.99487 0.00000 0.00000 0.00019 0.00019 3.99507 R5 4.40763 0.00001 0.00000 0.00109 0.00109 4.40872 R6 4.30067 0.00001 0.00000 0.00167 0.00167 4.30234 R7 2.05917 0.00000 0.00000 -0.00002 -0.00002 2.05915 R8 2.66657 0.00002 0.00000 0.00009 0.00009 2.66666 R9 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R10 2.60731 0.00002 0.00000 -0.00004 -0.00003 2.60728 R11 2.05135 0.00001 0.00000 0.00002 0.00003 2.05138 R12 2.04453 -0.00001 0.00000 -0.00001 -0.00001 2.04453 R13 3.99737 0.00000 0.00000 -0.00029 -0.00029 3.99708 R14 4.40789 0.00000 0.00000 0.00059 0.00059 4.40848 R15 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 R16 2.04726 0.00001 0.00000 -0.00001 -0.00001 2.04725 R17 2.61100 0.00009 0.00000 0.00005 0.00005 2.61106 R18 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R19 2.04613 0.00001 0.00000 0.00003 0.00003 2.04616 A1 1.97834 0.00001 0.00000 0.00019 0.00019 1.97853 A2 2.12522 0.00000 0.00000 -0.00017 -0.00017 2.12504 A3 2.11125 0.00000 0.00000 -0.00003 -0.00003 2.11122 A4 1.78175 -0.00001 0.00000 -0.00068 -0.00068 1.78107 A5 1.74374 0.00000 0.00000 0.00022 0.00022 1.74396 A6 1.41809 0.00000 0.00000 0.00012 0.00012 1.41822 A7 2.09686 0.00001 0.00000 0.00006 0.00006 2.09692 A8 2.10680 -0.00001 0.00000 -0.00011 -0.00011 2.10669 A9 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06552 A10 2.06538 0.00000 0.00000 0.00008 0.00008 2.06546 A11 2.10711 -0.00001 0.00000 -0.00028 -0.00028 2.10683 A12 2.09673 0.00001 0.00000 0.00014 0.00014 2.09687 A13 2.12523 0.00001 0.00000 -0.00002 -0.00002 2.12520 A14 2.11106 0.00000 0.00000 0.00010 0.00010 2.11116 A15 1.74422 0.00002 0.00000 0.00014 0.00014 1.74435 A16 1.97874 0.00000 0.00000 -0.00008 -0.00008 1.97865 A17 1.78171 -0.00002 0.00000 -0.00058 -0.00058 1.78114 A18 1.56311 0.00001 0.00000 0.00085 0.00085 1.56396 A19 1.57391 -0.00001 0.00000 -0.00096 -0.00096 1.57295 A20 1.91753 0.00000 0.00000 0.00020 0.00020 1.91773 A21 2.04533 -0.00001 0.00000 -0.00120 -0.00120 2.04412 A22 1.71900 0.00000 0.00000 0.00084 0.00084 1.71984 A23 1.99300 0.00000 0.00000 0.00002 0.00002 1.99302 A24 2.11049 -0.00001 0.00000 -0.00019 -0.00019 2.11030 A25 2.10539 0.00001 0.00000 0.00013 0.00013 2.10553 A26 1.91843 -0.00002 0.00000 -0.00041 -0.00041 1.91801 A27 1.57082 0.00000 0.00000 0.00050 0.00050 1.57132 A28 1.56443 0.00001 0.00000 -0.00009 -0.00009 1.56434 A29 1.72345 -0.00002 0.00000 -0.00111 -0.00111 1.72234 A30 2.04127 0.00000 0.00000 0.00064 0.00063 2.04190 A31 1.28111 0.00001 0.00000 0.00063 0.00063 1.28174 A32 2.10572 0.00002 0.00000 0.00007 0.00007 2.10579 A33 2.11012 -0.00001 0.00000 0.00006 0.00006 2.11018 A34 1.99339 -0.00001 0.00000 -0.00013 -0.00013 1.99326 D1 1.38414 -0.00001 0.00000 0.00003 0.00003 1.38417 D2 -2.14331 0.00000 0.00000 0.00001 0.00001 -2.14330 D3 -2.73938 0.00000 0.00000 0.00011 0.00011 -2.73927 D4 0.58413 0.00000 0.00000 0.00053 0.00053 0.58466 D5 -0.01253 0.00000 0.00000 0.00013 0.00013 -0.01240 D6 -2.97221 0.00000 0.00000 0.00055 0.00055 -2.97166 D7 1.91874 -0.00001 0.00000 -0.00058 -0.00058 1.91816 D8 -1.04094 -0.00001 0.00000 -0.00016 -0.00016 -1.04109 D9 -1.04533 -0.00002 0.00000 -0.00154 -0.00154 -1.04688 D10 0.94766 -0.00001 0.00000 -0.00152 -0.00152 0.94614 D11 3.09230 -0.00001 0.00000 -0.00174 -0.00174 3.09056 D12 3.05864 -0.00001 0.00000 -0.00135 -0.00135 3.05729 D13 -1.23155 -0.00001 0.00000 -0.00132 -0.00132 -1.23287 D14 0.91309 0.00000 0.00000 -0.00155 -0.00155 0.91154 D15 -2.14865 -0.00001 0.00000 -0.00159 -0.00159 -2.15025 D16 2.96161 0.00000 0.00000 0.00051 0.00050 2.96211 D17 -0.00139 0.00001 0.00000 0.00084 0.00084 -0.00054 D18 -0.00127 0.00001 0.00000 0.00091 0.00091 -0.00036 D19 -2.96426 0.00001 0.00000 0.00125 0.00125 -2.96301 D20 -0.58400 -0.00001 0.00000 -0.00056 -0.00056 -0.58456 D21 2.97161 -0.00001 0.00000 -0.00051 -0.00051 2.97110 D22 1.04014 0.00001 0.00000 0.00006 0.00006 1.04020 D23 2.73939 0.00000 0.00000 -0.00021 -0.00021 2.73918 D24 0.01182 0.00000 0.00000 -0.00016 -0.00016 0.01166 D25 -1.91966 0.00001 0.00000 0.00041 0.00041 -1.91924 D26 -0.90423 -0.00002 0.00000 -0.00191 -0.00191 -0.90614 D27 1.23963 0.00000 0.00000 -0.00172 -0.00172 1.23792 D28 -3.05015 -0.00001 0.00000 -0.00184 -0.00184 -3.05200 D29 -3.08340 -0.00001 0.00000 -0.00186 -0.00186 -3.08526 D30 -0.93953 0.00000 0.00000 -0.00167 -0.00167 -0.94120 D31 1.05387 -0.00001 0.00000 -0.00179 -0.00179 1.05207 D32 -0.00516 0.00001 0.00000 0.00203 0.00203 -0.00312 D33 0.45263 0.00000 0.00000 0.00157 0.00157 0.45420 D34 -1.79237 0.00001 0.00000 0.00165 0.00165 -1.79072 D35 1.77617 0.00000 0.00000 0.00166 0.00166 1.77783 D36 -0.46111 0.00001 0.00000 0.00180 0.00180 -0.45930 D37 -0.00332 0.00000 0.00000 0.00134 0.00134 -0.00198 D38 -2.24832 0.00001 0.00000 0.00142 0.00142 -2.24690 D39 1.32022 0.00000 0.00000 0.00143 0.00143 1.32165 D40 -1.78438 0.00000 0.00000 0.00091 0.00091 -1.78347 D41 -1.32659 0.00000 0.00000 0.00045 0.00045 -1.32615 D42 2.71159 0.00001 0.00000 0.00053 0.00053 2.71212 D43 -0.00305 0.00000 0.00000 0.00054 0.00054 -0.00251 D44 1.78520 0.00000 0.00000 0.00102 0.00102 1.78622 D45 2.24298 0.00000 0.00000 0.00055 0.00055 2.24354 D46 -0.00202 0.00000 0.00000 0.00064 0.00064 -0.00138 D47 -2.71666 -0.00001 0.00000 0.00065 0.00065 -2.71601 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003326 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-2.361196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490081 1.379990 0.499566 2 1 0 0.165954 1.033991 1.476168 3 1 0 0.449676 2.455632 0.390346 4 6 0 1.305991 0.614605 -0.308022 5 1 0 1.914160 1.088761 -1.077866 6 6 0 1.207217 -0.793064 -0.304736 7 1 0 1.742714 -1.351007 -1.072408 8 6 0 0.293206 -1.433427 0.506511 9 1 0 0.021213 -1.041284 1.481521 10 1 0 0.102673 -2.493278 0.401843 11 6 0 -1.403556 0.790660 -0.232716 12 1 0 -1.878277 1.385456 0.537572 13 1 0 -1.216234 1.326758 -1.155305 14 6 0 -1.501491 -0.587563 -0.226628 15 1 0 -1.393740 -1.152989 -1.144384 16 1 0 -2.053139 -1.102470 0.549883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085599 0.000000 3 H 1.081928 1.811234 0.000000 4 C 1.379754 2.158449 2.147178 0.000000 5 H 2.145019 3.095531 2.483685 1.089657 0.000000 6 C 2.425561 2.755717 3.407496 1.411134 2.153779 7 H 3.390949 3.830096 4.278095 2.153751 2.445790 8 C 2.820305 2.654163 3.893938 2.425620 3.391043 9 H 2.654551 2.080324 3.688179 2.755919 3.830248 10 H 3.893820 3.687792 4.961073 3.407465 4.278086 11 C 2.114097 2.332993 2.568036 2.716305 3.436624 12 H 2.368669 2.276702 2.566383 3.383609 4.132826 13 H 2.377591 2.986772 2.537449 2.754391 3.140383 14 C 2.892227 2.882590 3.667253 3.055125 3.898889 15 H 3.559119 3.752708 4.333096 3.333532 3.996507 16 H 3.554308 3.216651 4.353116 3.868863 4.815653 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379711 2.144960 0.000000 9 H 2.158456 3.095489 1.085542 0.000000 10 H 2.147091 2.483533 1.081916 1.811250 0.000000 11 C 3.054424 3.897543 2.893445 2.885237 3.668193 12 H 3.869846 4.815791 3.558427 3.223068 4.357426 13 H 3.330200 3.991575 3.557902 3.753898 4.330924 14 C 2.717615 3.438467 2.115163 2.332866 2.569060 15 H 2.756725 3.143523 2.376949 2.984953 2.535044 16 H 3.384675 4.135469 2.369968 2.274780 2.569784 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 1.083357 1.818676 0.000000 14 C 1.381711 2.149133 2.146728 0.000000 15 H 2.146859 3.083415 2.486116 1.083324 0.000000 16 H 2.149037 2.494093 3.083704 1.082781 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376427 -1.410416 0.510304 2 1 0 -0.061727 -1.039094 1.480669 3 1 0 -0.260440 -2.480669 0.402271 4 6 0 -1.258829 -0.708175 -0.284647 5 1 0 -1.844084 -1.227174 -1.043244 6 6 0 -1.261730 0.702955 -0.285466 7 1 0 -1.848865 1.218611 -1.044906 8 6 0 -0.382756 1.409882 0.509054 9 1 0 -0.066869 1.041223 1.479985 10 1 0 -0.270893 2.480392 0.399340 11 6 0 1.457242 -0.688364 -0.255009 12 1 0 1.986468 -1.245147 0.508141 13 1 0 1.293579 -1.239277 -1.173362 14 6 0 1.455673 0.693345 -0.252962 15 1 0 1.292052 1.246835 -1.169732 16 1 0 1.981737 1.248936 0.513191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995672 3.8661565 2.4557232 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 144.0482585952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000002 0.000252 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860360986 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 -0.000052091 0.000040018 0.000038331 2 1 -0.000008442 0.000006116 -0.000007971 3 1 0.000013444 0.000003166 -0.000002998 4 6 0.000029768 -0.000073276 -0.000036958 5 1 0.000000813 -0.000001259 -0.000002069 6 6 0.000030613 0.000057662 -0.000036756 7 1 0.000000681 0.000002259 -0.000002924 8 6 -0.000055498 -0.000026255 0.000028589 9 1 -0.000008634 0.000004423 0.000002407 10 1 0.000005652 -0.000003352 0.000007099 11 6 0.000006794 0.000079400 0.000007045 12 1 0.000015901 -0.000012290 0.000018294 13 1 -0.000008834 0.000007180 -0.000004428 14 6 0.000027823 -0.000082828 -0.000005565 15 1 0.000012589 -0.000002244 0.000001962 16 1 -0.000010580 0.000001280 -0.000004058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082828 RMS 0.000028665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076564 RMS 0.000012982 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07879 0.00159 0.00658 0.00885 0.01080 Eigenvalues --- 0.01103 0.01295 0.01465 0.01611 0.01869 Eigenvalues --- 0.02081 0.02258 0.02497 0.02600 0.03137 Eigenvalues --- 0.03417 0.03871 0.04236 0.04633 0.05395 Eigenvalues --- 0.05797 0.05993 0.06473 0.07956 0.09193 Eigenvalues --- 0.10746 0.10992 0.12058 0.21826 0.22741 Eigenvalues --- 0.25069 0.26100 0.26414 0.27101 0.27279 Eigenvalues --- 0.27357 0.27678 0.27930 0.39615 0.61859 Eigenvalues --- 0.63228 0.69087 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.54539 0.53265 0.22352 -0.19276 0.19275 A6 D3 D42 R5 R8 1 0.17701 -0.16255 0.14423 0.13491 0.13475 RFO step: Lambda0=2.109362716D-08 Lambda=-3.40115395D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131647 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 0.00000 0.00000 -0.00005 -0.00005 2.05143 R2 2.04455 0.00000 0.00000 0.00001 0.00001 2.04456 R3 2.60736 0.00007 0.00000 -0.00002 -0.00002 2.60733 R4 3.99507 -0.00001 0.00000 0.00068 0.00068 3.99574 R5 4.40872 0.00000 0.00000 -0.00001 -0.00001 4.40871 R6 4.30234 -0.00001 0.00000 -0.00164 -0.00164 4.30070 R7 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R8 2.66666 -0.00003 0.00000 -0.00001 -0.00001 2.66664 R9 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.60728 0.00006 0.00000 0.00000 0.00000 2.60728 R11 2.05138 0.00000 0.00000 0.00005 0.00005 2.05143 R12 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R13 3.99708 -0.00002 0.00000 -0.00038 -0.00038 3.99670 R14 4.40848 0.00000 0.00000 0.00052 0.00052 4.40900 R15 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04620 R16 2.04725 0.00001 0.00000 0.00000 0.00000 2.04725 R17 2.61106 0.00008 0.00000 0.00001 0.00001 2.61106 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04616 0.00000 0.00000 0.00002 0.00002 2.04617 A1 1.97853 0.00000 0.00000 0.00005 0.00005 1.97858 A2 2.12504 0.00000 0.00000 0.00004 0.00004 2.12508 A3 2.11122 0.00000 0.00000 -0.00010 -0.00010 2.11112 A4 1.78107 0.00001 0.00000 0.00021 0.00021 1.78128 A5 1.74396 -0.00001 0.00000 0.00014 0.00014 1.74410 A6 1.41822 0.00000 0.00000 0.00125 0.00125 1.41946 A7 2.09692 0.00000 0.00000 -0.00004 -0.00004 2.09688 A8 2.10669 0.00001 0.00000 0.00012 0.00011 2.10680 A9 2.06552 0.00000 0.00000 -0.00006 -0.00006 2.06546 A10 2.06546 -0.00001 0.00000 -0.00003 -0.00003 2.06543 A11 2.10683 0.00001 0.00000 0.00004 0.00004 2.10687 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.12520 0.00000 0.00000 0.00002 0.00002 2.12523 A14 2.11116 0.00000 0.00000 0.00006 0.00006 2.11122 A15 1.74435 -0.00001 0.00000 -0.00060 -0.00060 1.74375 A16 1.97865 0.00000 0.00000 -0.00009 -0.00009 1.97857 A17 1.78114 0.00001 0.00000 0.00021 0.00021 1.78134 A18 1.56396 0.00000 0.00000 0.00020 0.00020 1.56416 A19 1.57295 0.00000 0.00000 -0.00051 -0.00050 1.57245 A20 1.91773 0.00000 0.00000 0.00010 0.00010 1.91783 A21 2.04412 0.00000 0.00000 -0.00080 -0.00080 2.04332 A22 1.71984 0.00000 0.00000 0.00119 0.00118 1.72102 A23 1.99302 0.00000 0.00000 0.00006 0.00006 1.99308 A24 2.11030 0.00000 0.00000 -0.00004 -0.00004 2.11026 A25 2.10553 0.00000 0.00000 0.00007 0.00007 2.10559 A26 1.91801 0.00000 0.00000 -0.00003 -0.00003 1.91798 A27 1.57132 0.00000 0.00000 0.00082 0.00082 1.57214 A28 1.56434 0.00000 0.00000 -0.00053 -0.00053 1.56381 A29 1.72234 0.00000 0.00000 -0.00110 -0.00110 1.72124 A30 2.04190 0.00000 0.00000 0.00105 0.00105 2.04295 A31 1.28174 0.00000 0.00000 0.00048 0.00048 1.28222 A32 2.10579 0.00000 0.00000 -0.00011 -0.00011 2.10568 A33 2.11018 0.00000 0.00000 0.00004 0.00004 2.11023 A34 1.99326 0.00000 0.00000 -0.00003 -0.00003 1.99323 D1 1.38417 0.00001 0.00000 0.00082 0.00082 1.38498 D2 -2.14330 0.00001 0.00000 0.00075 0.00076 -2.14255 D3 -2.73927 0.00000 0.00000 0.00016 0.00016 -2.73911 D4 0.58466 0.00000 0.00000 0.00006 0.00006 0.58472 D5 -0.01240 0.00000 0.00000 0.00013 0.00014 -0.01227 D6 -2.97166 0.00000 0.00000 0.00003 0.00003 -2.97163 D7 1.91816 0.00000 0.00000 0.00045 0.00045 1.91861 D8 -1.04109 0.00000 0.00000 0.00034 0.00034 -1.04075 D9 -1.04688 -0.00001 0.00000 -0.00257 -0.00256 -1.04944 D10 0.94614 -0.00001 0.00000 -0.00250 -0.00250 0.94364 D11 3.09056 -0.00001 0.00000 -0.00262 -0.00262 3.08793 D12 3.05729 -0.00001 0.00000 -0.00258 -0.00258 3.05471 D13 -1.23287 0.00000 0.00000 -0.00252 -0.00252 -1.23539 D14 0.91154 -0.00001 0.00000 -0.00264 -0.00264 0.90890 D15 -2.15025 -0.00001 0.00000 -0.00255 -0.00255 -2.15280 D16 2.96211 0.00000 0.00000 0.00033 0.00033 2.96244 D17 -0.00054 0.00000 0.00000 0.00028 0.00028 -0.00026 D18 -0.00036 0.00000 0.00000 0.00023 0.00023 -0.00013 D19 -2.96301 0.00000 0.00000 0.00017 0.00018 -2.96284 D20 -0.58456 0.00001 0.00000 0.00038 0.00038 -0.58418 D21 2.97110 0.00001 0.00000 0.00040 0.00040 2.97151 D22 1.04020 0.00001 0.00000 0.00055 0.00055 1.04074 D23 2.73918 0.00000 0.00000 0.00033 0.00033 2.73951 D24 0.01166 0.00000 0.00000 0.00035 0.00035 0.01201 D25 -1.91924 0.00000 0.00000 0.00050 0.00049 -1.91875 D26 -0.90614 0.00000 0.00000 -0.00270 -0.00270 -0.90884 D27 1.23792 0.00000 0.00000 -0.00247 -0.00247 1.23545 D28 -3.05200 0.00000 0.00000 -0.00251 -0.00251 -3.05451 D29 -3.08526 0.00000 0.00000 -0.00261 -0.00261 -3.08787 D30 -0.94120 0.00000 0.00000 -0.00239 -0.00239 -0.94359 D31 1.05207 0.00000 0.00000 -0.00242 -0.00242 1.04965 D32 -0.00312 0.00000 0.00000 0.00310 0.00310 -0.00003 D33 0.45420 0.00000 0.00000 0.00251 0.00250 0.45670 D34 -1.79072 0.00000 0.00000 0.00214 0.00214 -1.78858 D35 1.77783 0.00000 0.00000 0.00243 0.00243 1.78026 D36 -0.45930 0.00000 0.00000 0.00255 0.00255 -0.45675 D37 -0.00198 0.00000 0.00000 0.00196 0.00196 -0.00003 D38 -2.24690 0.00000 0.00000 0.00159 0.00159 -2.24531 D39 1.32165 0.00000 0.00000 0.00188 0.00188 1.32353 D40 -1.78347 0.00001 0.00000 0.00281 0.00281 -1.78066 D41 -1.32615 0.00001 0.00000 0.00221 0.00221 -1.32393 D42 2.71212 0.00001 0.00000 0.00185 0.00185 2.71397 D43 -0.00251 0.00001 0.00000 0.00214 0.00214 -0.00037 D44 1.78622 0.00000 0.00000 0.00256 0.00256 1.78878 D45 2.24354 0.00000 0.00000 0.00197 0.00197 2.24550 D46 -0.00138 0.00000 0.00000 0.00160 0.00160 0.00022 D47 -2.71601 0.00000 0.00000 0.00189 0.00189 -2.71412 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004725 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-1.595224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490475 1.380335 0.499007 2 1 0 0.166611 1.035052 1.475920 3 1 0 0.450344 2.455919 0.389068 4 6 0 1.305938 0.614290 -0.308385 5 1 0 1.914036 1.087904 -1.078631 6 6 0 1.206951 -0.793355 -0.304351 7 1 0 1.742388 -1.351764 -1.071732 8 6 0 0.292888 -1.433204 0.507247 9 1 0 0.020694 -1.040368 1.481951 10 1 0 0.102451 -2.493159 0.403411 11 6 0 -1.404009 0.790576 -0.231772 12 1 0 -1.878340 1.383767 0.539977 13 1 0 -1.217809 1.328322 -1.153630 14 6 0 -1.500980 -0.587726 -0.227777 15 1 0 -1.392095 -1.151632 -1.146340 16 1 0 -2.053093 -1.104185 0.547383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.081932 1.811246 0.000000 4 C 1.379741 2.158437 2.147109 0.000000 5 H 2.144991 3.095483 2.483546 1.089667 0.000000 6 C 2.425623 2.755856 3.407501 1.411127 2.153745 7 H 3.390998 3.830208 4.278056 2.153731 2.445709 8 C 2.820481 2.654536 3.894103 2.425646 3.391035 9 H 2.654558 2.080553 3.688227 2.755912 3.830257 10 H 3.894054 3.688180 4.961311 3.407532 4.278120 11 C 2.114456 2.332986 2.568546 2.716755 3.437295 12 H 2.369172 2.275833 2.568083 3.383997 4.133950 13 H 2.377425 2.986161 2.536557 2.755645 3.141955 14 C 2.892642 2.883896 3.667688 3.054526 3.897952 15 H 3.558384 3.753319 4.332029 3.331671 3.993821 16 H 3.555969 3.219566 4.355066 3.868926 4.815319 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379713 2.144961 0.000000 9 H 2.158494 3.095560 1.085568 0.000000 10 H 2.147133 2.483590 1.081921 1.811225 0.000000 11 C 3.054704 3.898072 2.893235 2.884265 3.668215 12 H 3.869337 4.815641 3.556772 3.220261 4.355771 13 H 3.332003 3.994037 3.559037 3.753781 4.332572 14 C 2.716806 3.437361 2.114960 2.333142 2.569060 15 H 2.755421 3.141751 2.377562 2.986012 2.536749 16 H 3.383778 4.133824 2.369281 2.275540 2.568336 11 12 13 14 15 11 C 0.000000 12 H 1.082802 0.000000 13 H 1.083357 1.818702 0.000000 14 C 1.381715 2.149101 2.146772 0.000000 15 H 2.146800 3.083561 2.486081 1.083330 0.000000 16 H 2.149072 2.494093 3.083542 1.082789 1.818755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377200 -1.410716 0.509769 2 1 0 -0.062695 -1.040170 1.480464 3 1 0 -0.261746 -2.480965 0.401065 4 6 0 -1.258967 -0.707601 -0.285090 5 1 0 -1.844259 -1.225941 -1.044123 6 6 0 -1.261306 0.703524 -0.285211 7 1 0 -1.848226 1.219764 -1.044426 8 6 0 -0.382135 1.409760 0.509709 9 1 0 -0.066171 1.040380 1.480370 10 1 0 -0.270099 2.480339 0.400803 11 6 0 1.457543 -0.688632 -0.253931 12 1 0 1.986095 -1.243939 0.510744 13 1 0 1.295074 -1.241096 -1.171564 14 6 0 1.455301 0.693082 -0.254005 15 1 0 1.290849 1.244982 -1.171592 16 1 0 1.981763 1.250150 0.510811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991159 3.8663783 2.4557782 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 144.0477110253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000031 0.000133 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860208870 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.000018028 0.000031380 0.000032968 2 1 -0.000018118 0.000000408 -0.000005998 3 1 -0.000001254 -0.000000890 -0.000001006 4 6 0.000025138 -0.000042932 -0.000034102 5 1 -0.000002997 -0.000001388 -0.000003888 6 6 0.000045174 0.000032062 -0.000021615 7 1 -0.000000053 0.000000873 -0.000002125 8 6 -0.000042527 -0.000011884 0.000022046 9 1 -0.000007020 0.000001964 -0.000009627 10 1 0.000003032 0.000001250 -0.000002480 11 6 0.000003219 0.000058133 -0.000009239 12 1 0.000006130 -0.000008611 0.000009673 13 1 0.000012373 0.000003181 0.000007502 14 6 -0.000011173 -0.000058712 0.000011219 15 1 0.000007371 -0.000007026 0.000003669 16 1 -0.000001269 0.000002192 0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058712 RMS 0.000020564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054336 RMS 0.000009835 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07940 0.00156 0.00667 0.00890 0.01071 Eigenvalues --- 0.01146 0.01322 0.01519 0.01615 0.01861 Eigenvalues --- 0.02101 0.02292 0.02536 0.02626 0.03144 Eigenvalues --- 0.03441 0.03860 0.04223 0.04520 0.05394 Eigenvalues --- 0.05797 0.05955 0.06476 0.07957 0.09206 Eigenvalues --- 0.10742 0.10992 0.12059 0.21827 0.22740 Eigenvalues --- 0.25070 0.26100 0.26414 0.27101 0.27279 Eigenvalues --- 0.27350 0.27678 0.27926 0.39465 0.61856 Eigenvalues --- 0.63207 0.68719 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54582 0.54545 0.21637 0.18670 -0.18436 A6 R5 D3 R8 D42 1 0.17243 0.15740 -0.15506 0.13610 0.13000 RFO step: Lambda0=5.011071759D-09 Lambda=-6.92621553D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021214 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00001 -0.00001 2.05142 R2 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.60733 0.00005 0.00000 0.00006 0.00006 2.60739 R4 3.99574 0.00000 0.00000 0.00019 0.00019 3.99593 R5 4.40871 0.00000 0.00000 -0.00059 -0.00059 4.40812 R6 4.30070 -0.00001 0.00000 -0.00087 -0.00087 4.29983 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.66664 -0.00001 0.00000 -0.00004 -0.00004 2.66660 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60728 0.00005 0.00000 0.00007 0.00007 2.60735 R11 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05140 R12 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 R13 3.99670 -0.00001 0.00000 -0.00017 -0.00017 3.99652 R14 4.40900 -0.00001 0.00000 -0.00072 -0.00072 4.40828 R15 2.04620 0.00000 0.00000 0.00001 0.00001 2.04621 R16 2.04725 0.00000 0.00000 -0.00004 -0.00004 2.04721 R17 2.61106 0.00005 0.00000 0.00007 0.00007 2.61114 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R19 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 A1 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A2 2.12508 0.00000 0.00000 0.00010 0.00010 2.12518 A3 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A4 1.78128 0.00000 0.00000 0.00008 0.00008 1.78135 A5 1.74410 0.00000 0.00000 0.00003 0.00003 1.74414 A6 1.41946 0.00000 0.00000 0.00050 0.00050 1.41996 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.10680 0.00000 0.00000 0.00002 0.00002 2.10683 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A10 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A11 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A14 2.11122 0.00000 0.00000 -0.00006 -0.00006 2.11116 A15 1.74375 0.00001 0.00000 0.00031 0.00031 1.74407 A16 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A17 1.78134 0.00000 0.00000 -0.00001 -0.00001 1.78134 A18 1.56416 0.00000 0.00000 0.00001 0.00001 1.56416 A19 1.57245 -0.00001 0.00000 -0.00045 -0.00045 1.57200 A20 1.91783 0.00000 0.00000 0.00019 0.00019 1.91802 A21 2.04332 -0.00001 0.00000 -0.00042 -0.00042 2.04290 A22 1.72102 0.00000 0.00000 0.00025 0.00025 1.72127 A23 1.99308 0.00000 0.00000 0.00016 0.00016 1.99325 A24 2.11026 -0.00001 0.00000 -0.00017 -0.00017 2.11008 A25 2.10559 0.00001 0.00000 0.00012 0.00012 2.10571 A26 1.91798 -0.00001 0.00000 -0.00021 -0.00021 1.91777 A27 1.57214 0.00000 0.00000 -0.00016 -0.00016 1.57197 A28 1.56381 0.00001 0.00000 0.00028 0.00028 1.56409 A29 1.72124 -0.00001 0.00000 -0.00026 -0.00026 1.72098 A30 2.04295 0.00000 0.00000 -0.00008 -0.00008 2.04287 A31 1.28222 0.00000 0.00000 0.00025 0.00025 1.28248 A32 2.10568 0.00001 0.00000 0.00009 0.00009 2.10577 A33 2.11023 0.00000 0.00000 -0.00006 -0.00006 2.11016 A34 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 D1 1.38498 0.00000 0.00000 -0.00002 -0.00002 1.38497 D2 -2.14255 0.00000 0.00000 0.00027 0.00027 -2.14227 D3 -2.73911 0.00000 0.00000 -0.00036 -0.00036 -2.73947 D4 0.58472 -0.00001 0.00000 -0.00038 -0.00038 0.58434 D5 -0.01227 0.00000 0.00000 -0.00004 -0.00004 -0.01231 D6 -2.97163 0.00000 0.00000 -0.00005 -0.00005 -2.97169 D7 1.91861 0.00000 0.00000 0.00008 0.00008 1.91869 D8 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D9 -1.04944 0.00000 0.00000 -0.00033 -0.00033 -1.04978 D10 0.94364 0.00000 0.00000 -0.00017 -0.00017 0.94347 D11 3.08793 0.00000 0.00000 -0.00019 -0.00019 3.08774 D12 3.05471 0.00000 0.00000 -0.00036 -0.00036 3.05435 D13 -1.23539 0.00000 0.00000 -0.00020 -0.00020 -1.23559 D14 0.90890 0.00000 0.00000 -0.00022 -0.00022 0.90868 D15 -2.15280 0.00000 0.00000 -0.00037 -0.00037 -2.15317 D16 2.96244 0.00000 0.00000 0.00024 0.00024 2.96268 D17 -0.00026 0.00000 0.00000 0.00032 0.00032 0.00006 D18 -0.00013 0.00000 0.00000 0.00023 0.00023 0.00010 D19 -2.96284 0.00000 0.00000 0.00032 0.00032 -2.96252 D20 -0.58418 0.00000 0.00000 -0.00001 -0.00001 -0.58419 D21 2.97151 0.00000 0.00000 0.00002 0.00002 2.97153 D22 1.04074 0.00000 0.00000 -0.00017 -0.00017 1.04058 D23 2.73951 0.00000 0.00000 0.00008 0.00008 2.73959 D24 0.01201 0.00000 0.00000 0.00011 0.00011 0.01212 D25 -1.91875 0.00000 0.00000 -0.00008 -0.00008 -1.91883 D26 -0.90884 0.00000 0.00000 -0.00005 -0.00005 -0.90889 D27 1.23545 0.00000 0.00000 -0.00008 -0.00008 1.23537 D28 -3.05451 0.00000 0.00000 -0.00005 -0.00005 -3.05456 D29 -3.08787 0.00000 0.00000 -0.00011 -0.00011 -3.08798 D30 -0.94359 0.00000 0.00000 -0.00013 -0.00013 -0.94372 D31 1.04965 0.00000 0.00000 -0.00011 -0.00011 1.04954 D32 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D33 0.45670 0.00000 0.00000 0.00019 0.00019 0.45689 D34 -1.78858 0.00000 0.00000 0.00047 0.00047 -1.78811 D35 1.78026 0.00000 0.00000 0.00034 0.00034 1.78060 D36 -0.45675 0.00000 0.00000 0.00004 0.00004 -0.45671 D37 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D38 -2.24531 0.00000 0.00000 0.00035 0.00035 -2.24496 D39 1.32353 0.00000 0.00000 0.00022 0.00022 1.32375 D40 -1.78066 0.00000 0.00000 0.00011 0.00011 -1.78055 D41 -1.32393 0.00000 0.00000 0.00014 0.00014 -1.32380 D42 2.71397 0.00001 0.00000 0.00041 0.00041 2.71438 D43 -0.00037 0.00000 0.00000 0.00028 0.00028 -0.00009 D44 1.78878 -0.00001 0.00000 -0.00022 -0.00022 1.78855 D45 2.24550 0.00000 0.00000 -0.00019 -0.00019 2.24531 D46 0.00022 0.00000 0.00000 0.00008 0.00008 0.00031 D47 -2.71412 0.00000 0.00000 -0.00005 -0.00005 -2.71417 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.212552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,11) 2.333 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2758 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.115 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3643 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7582 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9581 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0596 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9297 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3293 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1424 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7109 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3422 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3404 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7148 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7665 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9638 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9098 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3634 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0635 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6195 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0946 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8836 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0736 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6075 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1953 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9087 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6416 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8922 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0768 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.5997 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6195 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0526 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4659 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6465 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2038 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3537 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.7589 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9392 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.5017 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.703 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.262 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9284 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6306 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -60.1286 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 54.0666 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9255 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 175.022 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -70.7827 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0762 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) -123.3465 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7356 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0149 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0075 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.758 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4711 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2548 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6302 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9623 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6883 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9363 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0728 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.7858 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -175.0104 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9221 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -54.0635 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 60.1403 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0015 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.167 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -102.4783 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 102.0013 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.17 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0016 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) -128.6468 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) 75.8327 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.0242 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -75.8558 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.499 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0215 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.4895 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 128.6579 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0127 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490475 1.380335 0.499007 2 1 0 0.166611 1.035052 1.475920 3 1 0 0.450344 2.455919 0.389068 4 6 0 1.305938 0.614290 -0.308385 5 1 0 1.914036 1.087904 -1.078631 6 6 0 1.206951 -0.793355 -0.304351 7 1 0 1.742388 -1.351764 -1.071732 8 6 0 0.292888 -1.433204 0.507247 9 1 0 0.020694 -1.040368 1.481951 10 1 0 0.102451 -2.493159 0.403411 11 6 0 -1.404009 0.790576 -0.231772 12 1 0 -1.878340 1.383767 0.539977 13 1 0 -1.217809 1.328322 -1.153630 14 6 0 -1.500980 -0.587726 -0.227777 15 1 0 -1.392095 -1.151632 -1.146340 16 1 0 -2.053093 -1.104185 0.547383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.081932 1.811246 0.000000 4 C 1.379741 2.158437 2.147109 0.000000 5 H 2.144991 3.095483 2.483546 1.089667 0.000000 6 C 2.425623 2.755856 3.407501 1.411127 2.153745 7 H 3.390998 3.830208 4.278056 2.153731 2.445709 8 C 2.820481 2.654536 3.894103 2.425646 3.391035 9 H 2.654558 2.080553 3.688227 2.755912 3.830257 10 H 3.894054 3.688180 4.961311 3.407532 4.278120 11 C 2.114456 2.332986 2.568546 2.716755 3.437295 12 H 2.369172 2.275833 2.568083 3.383997 4.133950 13 H 2.377425 2.986161 2.536557 2.755645 3.141955 14 C 2.892642 2.883896 3.667688 3.054526 3.897952 15 H 3.558384 3.753319 4.332029 3.331671 3.993821 16 H 3.555969 3.219566 4.355066 3.868926 4.815319 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379713 2.144961 0.000000 9 H 2.158494 3.095560 1.085568 0.000000 10 H 2.147133 2.483590 1.081921 1.811225 0.000000 11 C 3.054704 3.898072 2.893235 2.884265 3.668215 12 H 3.869337 4.815641 3.556772 3.220261 4.355771 13 H 3.332003 3.994037 3.559037 3.753781 4.332572 14 C 2.716806 3.437361 2.114960 2.333142 2.569060 15 H 2.755421 3.141751 2.377562 2.986012 2.536749 16 H 3.383778 4.133824 2.369281 2.275540 2.568336 11 12 13 14 15 11 C 0.000000 12 H 1.082802 0.000000 13 H 1.083357 1.818702 0.000000 14 C 1.381715 2.149101 2.146772 0.000000 15 H 2.146800 3.083561 2.486081 1.083330 0.000000 16 H 2.149072 2.494093 3.083542 1.082789 1.818755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377200 -1.410716 0.509769 2 1 0 -0.062695 -1.040170 1.480464 3 1 0 -0.261746 -2.480965 0.401065 4 6 0 -1.258967 -0.707601 -0.285090 5 1 0 -1.844259 -1.225941 -1.044123 6 6 0 -1.261306 0.703524 -0.285211 7 1 0 -1.848226 1.219764 -1.044426 8 6 0 -0.382135 1.409760 0.509709 9 1 0 -0.066171 1.040380 1.480370 10 1 0 -0.270099 2.480339 0.400803 11 6 0 1.457543 -0.688632 -0.253931 12 1 0 1.986095 -1.243939 0.510744 13 1 0 1.295074 -1.241096 -1.171564 14 6 0 1.455301 0.693082 -0.254005 15 1 0 1.290849 1.244982 -1.171592 16 1 0 1.981763 1.250150 0.510811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991159 3.8663783 2.4557782 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08909 0.47061 0.36864 0.04135 2 1PX -0.04164 0.11789 -0.05609 0.05861 -0.16481 3 1PY 0.09838 -0.03961 -0.01122 -0.08485 0.02282 4 1PZ -0.05786 0.03542 -0.05758 0.12106 -0.05063 5 2 H 1S 0.16153 -0.00770 0.17523 0.23628 -0.03388 6 3 H 1S 0.12146 -0.01618 0.22681 0.21651 -0.00737 7 4 C 1S 0.42078 -0.30384 0.28798 -0.26966 0.18313 8 1PX 0.08908 0.01600 0.08345 0.15021 -0.01580 9 1PY 0.06866 -0.06949 -0.20448 -0.20368 -0.12115 10 1PZ 0.05901 -0.01159 0.06472 0.17741 0.00876 11 5 H 1S 0.13872 -0.12354 0.13525 -0.18308 0.11905 12 6 C 1S 0.42077 -0.30412 -0.28773 -0.26962 -0.18319 13 1PX 0.08928 0.01569 -0.08277 0.14953 0.01627 14 1PY -0.06836 0.06934 -0.20484 0.20423 -0.12109 15 1PZ 0.05902 -0.01167 -0.06471 0.17740 -0.00867 16 7 H 1S 0.13872 -0.12367 -0.13514 -0.18306 -0.11912 17 8 C 1S 0.34933 -0.08960 -0.47055 0.36869 -0.04131 18 1PX -0.04131 0.11775 0.05599 0.05833 0.16471 19 1PY -0.09854 0.04002 -0.01103 0.08506 0.02333 20 1PZ -0.05786 0.03551 0.05758 0.12103 0.05072 21 9 H 1S 0.16150 -0.00788 -0.17523 0.23630 0.03399 22 10 H 1S 0.12143 -0.01642 -0.22679 0.21653 0.00736 23 11 C 1S 0.27705 0.50626 0.11906 -0.12789 -0.40900 24 1PX -0.04604 0.04462 -0.03273 -0.05724 -0.03745 25 1PY 0.06278 0.14406 -0.08529 -0.08325 0.27840 26 1PZ 0.01255 -0.00512 0.01094 0.06221 0.00320 27 12 H 1S 0.11320 0.21072 0.07920 -0.01899 -0.28973 28 13 H 1S 0.11892 0.19669 0.08194 -0.05938 -0.27195 29 14 C 1S 0.27702 0.50613 -0.11961 -0.12800 0.40901 30 1PX -0.04582 0.04511 0.03291 -0.05749 0.03648 31 1PY -0.06294 -0.14401 -0.08502 0.08300 0.27851 32 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00319 33 15 H 1S 0.11891 0.19660 -0.08217 -0.05944 0.27196 34 16 H 1S 0.11319 0.21063 -0.07944 -0.01903 0.28973 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23979 -0.06013 -0.00924 -0.00419 -0.02882 2 1PX -0.15005 0.01487 0.08328 0.24087 -0.00968 3 1PY 0.11886 0.34630 -0.09851 -0.04779 0.04844 4 1PZ -0.25308 0.15529 0.15888 0.30690 -0.14796 5 2 H 1S -0.24395 0.14801 0.10465 0.23687 -0.10548 6 3 H 1S -0.18738 -0.26317 0.05767 0.03531 -0.03348 7 4 C 1S 0.28063 -0.00136 0.02507 -0.01991 0.01971 8 1PX -0.07020 0.12974 -0.20770 -0.18700 0.13999 9 1PY -0.16677 0.29745 0.03773 0.28579 0.05558 10 1PZ -0.11743 0.23164 -0.13229 -0.16007 0.07061 11 5 H 1S 0.25965 -0.24391 0.13827 0.04719 -0.10209 12 6 C 1S -0.28059 -0.00140 0.02506 -0.01986 0.01984 13 1PX 0.07068 0.13073 -0.20753 -0.18604 0.14050 14 1PY -0.16649 -0.29700 -0.03845 -0.28641 -0.05513 15 1PZ 0.11740 0.23174 -0.13230 -0.16009 0.07108 16 7 H 1S -0.25958 -0.24397 0.13825 0.04726 -0.10239 17 8 C 1S 0.23981 -0.06007 -0.00924 -0.00422 -0.02872 18 1PX 0.14968 0.01602 0.08293 0.24070 -0.00966 19 1PY 0.11950 -0.34618 0.09881 0.04858 -0.04966 20 1PZ 0.25305 0.15539 0.15883 0.30695 -0.14766 21 9 H 1S 0.24393 0.14805 0.10464 0.23691 -0.10501 22 10 H 1S 0.18747 -0.26311 0.05767 0.03526 -0.03431 23 11 C 1S 0.14377 -0.01027 -0.00303 -0.02074 -0.02212 24 1PX 0.03203 -0.00579 0.20026 -0.10945 0.11664 25 1PY -0.09358 0.09570 -0.04434 -0.19085 -0.56122 26 1PZ -0.04977 0.13618 0.42620 -0.22207 0.02979 27 12 H 1S 0.07764 0.02114 0.28216 -0.07459 0.25517 28 13 H 1S 0.12474 -0.11904 -0.24208 0.19870 0.17012 29 14 C 1S -0.14375 -0.01038 -0.00302 -0.02073 -0.02205 30 1PX -0.03164 -0.00550 0.20011 -0.11008 0.11474 31 1PY -0.09369 -0.09578 0.04503 0.19048 0.56161 32 1PZ 0.04966 0.13622 0.42622 -0.22215 0.02984 33 15 H 1S -0.12468 -0.11913 -0.24209 0.19875 0.17010 34 16 H 1S -0.07763 0.02108 0.28219 -0.07462 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46231 -0.46104 -0.44021 -0.42924 1 1 C 1S 0.05071 0.00752 0.05261 -0.00573 0.01051 2 1PX -0.08831 0.31209 -0.11662 0.07378 -0.10579 3 1PY 0.48457 -0.04604 -0.01127 0.33006 -0.05702 4 1PZ 0.11734 -0.22896 -0.29274 0.03738 -0.23670 5 2 H 1S 0.18652 -0.09317 -0.19969 0.15853 -0.18444 6 3 H 1S -0.34736 0.08552 0.05307 -0.26971 0.06250 7 4 C 1S 0.06367 -0.02371 -0.06538 -0.04697 -0.02027 8 1PX 0.14303 0.28655 0.24855 0.04300 0.14714 9 1PY 0.00444 0.18560 0.02411 -0.38698 -0.00520 10 1PZ 0.20140 -0.27433 0.20919 -0.19848 0.13748 11 5 H 1S -0.12713 -0.05694 -0.27211 0.22252 -0.16180 12 6 C 1S -0.06363 -0.02246 0.06579 -0.04699 0.02026 13 1PX -0.14256 0.28264 -0.25379 0.04179 -0.14707 14 1PY 0.00370 -0.18422 0.02668 0.38708 -0.00557 15 1PZ -0.20140 -0.27791 -0.20422 -0.19846 -0.13751 16 7 H 1S 0.12687 -0.05202 0.27315 0.22243 0.16186 17 8 C 1S -0.05077 0.00655 -0.05274 -0.00573 -0.01050 18 1PX 0.08679 0.31388 0.11090 0.07479 0.10589 19 1PY 0.48478 0.04672 -0.01174 -0.32974 -0.05672 20 1PZ -0.11782 -0.22337 0.29688 0.03738 0.23676 21 9 H 1S -0.18679 -0.08933 0.20138 0.15848 0.18448 22 10 H 1S 0.34732 0.08445 -0.05467 -0.26965 -0.06257 23 11 C 1S 0.02234 -0.01000 0.00117 -0.00353 0.00031 24 1PX 0.00036 -0.30446 -0.11633 -0.16830 0.15855 25 1PY -0.00420 0.03361 -0.00234 -0.10895 -0.00065 26 1PZ 0.04547 0.18706 -0.27144 0.04927 0.37589 27 12 H 1S 0.03523 -0.02691 -0.20512 0.00883 0.28243 28 13 H 1S -0.02423 -0.08989 0.20053 0.03133 -0.27956 29 14 C 1S -0.02240 -0.01005 -0.00100 -0.00359 -0.00031 30 1PX -0.00016 -0.30209 0.12187 -0.16862 -0.15842 31 1PY -0.00288 -0.03462 -0.00129 0.10839 -0.00129 32 1PZ -0.04535 0.19189 0.26800 0.04927 -0.37588 33 15 H 1S 0.02461 -0.09344 -0.19888 0.03131 0.27949 34 16 H 1S -0.03464 -0.02313 0.20560 0.00886 -0.28242 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03067 0.09827 1 1 C 1S -0.05690 0.04535 0.08132 0.01838 -0.04932 2 1PX -0.46710 0.04228 0.47959 -0.02922 -0.34797 3 1PY -0.16026 0.04073 0.14547 0.00668 -0.09884 4 1PZ 0.26485 0.03849 -0.28355 0.02088 0.17990 5 2 H 1S -0.00514 0.09717 -0.01221 0.07275 0.01737 6 3 H 1S 0.04122 -0.00932 -0.00711 0.00186 -0.02130 7 4 C 1S -0.00059 -0.00637 0.00428 -0.01678 -0.05369 8 1PX -0.20122 0.34494 -0.22947 0.34316 0.30368 9 1PY -0.03527 0.02293 -0.04773 0.00974 0.00337 10 1PZ 0.24953 -0.30054 0.20957 -0.29208 -0.29855 11 5 H 1S -0.05365 0.00749 0.03354 0.01104 0.00096 12 6 C 1S 0.00040 -0.00635 0.00422 0.01676 0.05368 13 1PX 0.21191 0.33870 -0.22836 -0.34422 -0.30371 14 1PY -0.03527 -0.02075 0.04698 0.00882 0.00238 15 1PZ -0.25864 -0.29262 0.20844 0.29289 0.29842 16 7 H 1S 0.05387 0.00580 0.03359 -0.01091 -0.00102 17 8 C 1S 0.05818 0.04357 0.08130 -0.01802 0.04922 18 1PX 0.46889 0.02813 0.48012 0.03127 0.34804 19 1PY -0.15992 -0.03577 -0.14397 0.00615 -0.09764 20 1PZ -0.26360 0.04649 -0.28351 -0.02214 -0.17978 21 9 H 1S 0.00814 0.09689 -0.01188 -0.07276 -0.01735 22 10 H 1S -0.04145 -0.00811 -0.00707 -0.00185 0.02129 23 11 C 1S 0.02439 -0.07555 -0.04522 -0.07027 0.05856 24 1PX 0.22525 0.47371 0.21291 0.48744 -0.34850 25 1PY -0.02075 0.10115 0.04237 0.07122 -0.05694 26 1PZ -0.11170 -0.18405 -0.09038 -0.19713 0.14649 27 12 H 1S 0.05207 -0.01089 -0.04866 0.04300 0.00079 28 13 H 1S 0.07529 -0.02463 -0.04281 0.03121 -0.00196 29 14 C 1S -0.02669 -0.07471 -0.04552 0.07000 -0.05845 30 1PX -0.21071 0.48079 0.21534 -0.48685 0.34850 31 1PY -0.02461 -0.09889 -0.04195 0.06941 -0.05575 32 1PZ 0.10607 -0.18733 -0.09130 0.19674 -0.14639 33 15 H 1S -0.07600 -0.02238 -0.04265 -0.03137 0.00199 34 16 H 1S -0.05237 -0.00928 -0.04846 -0.04315 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21630 1 1 C 1S 0.03956 -0.14395 -0.02905 -0.01882 -0.14539 2 1PX -0.13051 0.22023 0.00100 0.00925 0.11029 3 1PY 0.22572 -0.08868 0.00232 -0.03988 -0.40391 4 1PZ -0.02715 0.31200 -0.00531 -0.01833 -0.07961 5 2 H 1S -0.07510 -0.20603 0.01915 0.03872 0.28581 6 3 H 1S 0.24694 0.04574 0.02688 -0.02802 -0.29827 7 4 C 1S 0.14343 0.07217 -0.00644 0.02396 0.24210 8 1PX -0.05819 0.29678 -0.00656 0.00112 0.07279 9 1PY 0.56917 -0.06145 -0.03688 -0.01749 -0.15052 10 1PZ -0.04753 0.29513 0.00631 0.00462 0.06995 11 5 H 1S 0.11061 0.31082 -0.01432 -0.02082 -0.16588 12 6 C 1S -0.14352 0.07199 0.00600 0.02414 0.24184 13 1PX 0.05601 0.29648 0.00664 0.00120 0.07192 14 1PY 0.56930 0.06298 -0.03717 0.01692 0.15082 15 1PZ 0.04720 0.29526 -0.00640 0.00453 0.06966 16 7 H 1S -0.11085 0.31076 0.01468 -0.02064 -0.16605 17 8 C 1S -0.03945 -0.14395 0.02938 -0.01845 -0.14526 18 1PX 0.12953 0.22000 -0.00118 0.00912 0.10864 19 1PY 0.22604 0.08966 0.00157 0.03994 0.40422 20 1PZ 0.02684 0.31195 0.00564 -0.01822 -0.08006 21 9 H 1S 0.07528 -0.20594 -0.01986 0.03842 0.28615 22 10 H 1S -0.24694 0.04550 -0.02632 -0.02837 -0.29837 23 11 C 1S 0.01086 0.00308 0.20526 -0.02338 -0.01609 24 1PX -0.00029 -0.01143 -0.06794 -0.17273 0.00044 25 1PY 0.02358 -0.00187 0.62720 0.02563 0.01632 26 1PZ 0.00048 -0.00453 0.02907 -0.39922 0.04767 27 12 H 1S 0.00910 0.00538 0.16245 0.41367 -0.02793 28 13 H 1S 0.00329 -0.00745 0.16949 -0.36463 0.06328 29 14 C 1S -0.01088 0.00308 -0.20492 -0.02637 -0.01626 30 1PX 0.00020 -0.01142 0.06840 -0.17152 0.00048 31 1PY 0.02357 0.00184 0.62772 -0.01695 -0.01604 32 1PZ -0.00050 -0.00454 -0.02322 -0.39943 0.04760 33 15 H 1S -0.00329 -0.00747 -0.16406 -0.36696 0.06321 34 16 H 1S -0.00906 0.00539 -0.16849 0.41105 -0.02790 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21312 -0.16701 0.39980 0.00829 0.18651 2 1PX -0.23197 -0.01895 0.04598 -0.01075 0.05144 3 1PY 0.03802 -0.11603 -0.14262 -0.01536 -0.36964 4 1PZ -0.34160 -0.15111 0.14485 0.01121 -0.00781 5 2 H 1S 0.20183 0.31418 -0.32127 0.00302 -0.02459 6 3 H 1S -0.14863 -0.00146 -0.38452 -0.00009 -0.43414 7 4 C 1S -0.35190 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98524 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85616 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98513 3 1PY 1.08814 4 1PZ 1.07112 5 2 H 1S 0.85081 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00949 9 1PY 0.99318 10 1PZ 1.05075 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99298 15 1PZ 1.05067 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98524 19 1PY 1.08812 20 1PZ 1.07117 21 9 H 1S 0.85079 22 10 H 1S 0.86533 23 11 C 1S 1.11899 24 1PX 1.02288 25 1PY 1.02273 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85616 29 14 C 1S 1.11900 30 1PX 1.02282 31 1PY 1.02279 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268357 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153986 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153833 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862503 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856157 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268357 2 H 0.149195 3 H 0.134652 4 C -0.153986 5 H 0.137507 6 C -0.153833 7 H 0.137497 8 C -0.268492 9 H 0.149206 10 H 0.134666 11 C -0.280325 12 H 0.137453 13 H 0.143843 14 C -0.280323 15 H 0.143848 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015489 4 C -0.016479 6 C -0.016336 8 C 0.015379 11 C 0.000971 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0006 Z= 0.1478 Tot= 0.5518 N-N= 1.440477110253D+02 E-N=-2.461453687200D+02 KE=-2.102712508076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057667 -1.075212 2 O -0.952675 -0.971443 3 O -0.926224 -0.941265 4 O -0.805961 -0.818324 5 O -0.751837 -0.777568 6 O -0.656494 -0.680203 7 O -0.619260 -0.613088 8 O -0.588249 -0.586484 9 O -0.530469 -0.499588 10 O -0.512349 -0.489811 11 O -0.501746 -0.505148 12 O -0.462309 -0.453841 13 O -0.461038 -0.480577 14 O -0.440205 -0.447703 15 O -0.429241 -0.457713 16 O -0.327555 -0.360867 17 O -0.325323 -0.354727 18 V 0.017330 -0.260068 19 V 0.030670 -0.254565 20 V 0.098267 -0.218327 21 V 0.184946 -0.168049 22 V 0.193664 -0.188152 23 V 0.209710 -0.151710 24 V 0.210095 -0.237067 25 V 0.216297 -0.211570 26 V 0.218234 -0.178864 27 V 0.224919 -0.243729 28 V 0.229016 -0.244549 29 V 0.234963 -0.245843 30 V 0.238253 -0.189012 31 V 0.239731 -0.207077 32 V 0.244456 -0.201755 33 V 0.244618 -0.228606 34 V 0.249278 -0.209632 Total kinetic energy from orbitals=-2.102712508076D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|CC5115|08-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine, pop=full gfprint||Title Card Required||0,1|C,0.4904751175,1. 3803347761,0.4990073605|H,0.1666111142,1.035052479,1.4759197003|H,0.45 03436851,2.4559186487,0.3890677203|C,1.3059379329,0.6142901032,-0.3083 848116|H,1.9140361591,1.0879043931,-1.0786310405|C,1.2069506081,-0.793 3551001,-0.3043506238|H,1.7423875504,-1.3517638082,-1.0717320128|C,0.2 928881147,-1.4332042476,0.5072470231|H,0.0206941749,-1.0403684253,1.48 19514623|H,0.1024513543,-2.4931594893,0.4034109886|C,-1.4040090771,0.7 905762603,-0.2317715292|H,-1.8783398049,1.3837671605,0.5399767588|H,-1 .2178088826,1.328321533,-1.1536296725|C,-1.50098022,-0.5877263572,-0.2 277772914|H,-1.3920947576,-1.1516319758,-1.1463404134|H,-2.053093069,- 1.1041849504,0.5473833811||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=6.780e-009|RMSF=2.056e-005|Dipole=-0.2076328,0.0148795,0.061 651|PG=C01 [X(C6H10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:59:49 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4904751175,1.3803347761,0.4990073605 H,0,0.1666111142,1.035052479,1.4759197003 H,0,0.4503436851,2.4559186487,0.3890677203 C,0,1.3059379329,0.6142901032,-0.3083848116 H,0,1.9140361591,1.0879043931,-1.0786310405 C,0,1.2069506081,-0.7933551001,-0.3043506238 H,0,1.7423875504,-1.3517638082,-1.0717320128 C,0,0.2928881147,-1.4332042476,0.5072470231 H,0,0.0206941749,-1.0403684253,1.4819514623 H,0,0.1024513543,-2.4931594893,0.4034109886 C,0,-1.4040090771,0.7905762603,-0.2317715292 H,0,-1.8783398049,1.3837671605,0.5399767588 H,0,-1.2178088826,1.328321533,-1.1536296725 C,0,-1.50098022,-0.5877263572,-0.2277772914 H,0,-1.3920947576,-1.1516319758,-1.1463404134 H,0,-2.053093069,-1.1041849504,0.5473833811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.333 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2758 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.115 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3331 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3643 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7582 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9581 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0596 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9297 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.3293 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1424 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7109 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3422 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3404 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7148 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1415 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7665 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9638 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9098 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3634 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0635 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.6195 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0946 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8836 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.0736 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6075 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1953 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9087 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6416 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8922 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0768 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.5997 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6195 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0526 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4659 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6465 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9071 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2038 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 79.3537 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -122.7589 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -156.9392 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.5017 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.703 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -170.262 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.9284 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.6306 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -60.1286 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 54.0666 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 176.9255 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 175.022 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -70.7827 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0762 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) -123.3465 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7356 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0149 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0075 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.758 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4711 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2548 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6302 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9623 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6883 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9363 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0728 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.7858 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -175.0104 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -176.9221 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -54.0635 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 60.1403 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0015 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.167 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -102.4783 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 102.0013 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -26.17 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) -0.0016 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) -128.6468 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) 75.8327 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -102.0242 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -75.8558 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.499 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0215 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 102.4895 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 128.6579 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0127 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5078 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490475 1.380335 0.499007 2 1 0 0.166611 1.035052 1.475920 3 1 0 0.450344 2.455919 0.389068 4 6 0 1.305938 0.614290 -0.308385 5 1 0 1.914036 1.087904 -1.078631 6 6 0 1.206951 -0.793355 -0.304351 7 1 0 1.742388 -1.351764 -1.071732 8 6 0 0.292888 -1.433204 0.507247 9 1 0 0.020694 -1.040368 1.481951 10 1 0 0.102451 -2.493159 0.403411 11 6 0 -1.404009 0.790576 -0.231772 12 1 0 -1.878340 1.383767 0.539977 13 1 0 -1.217809 1.328322 -1.153630 14 6 0 -1.500980 -0.587726 -0.227777 15 1 0 -1.392095 -1.151632 -1.146340 16 1 0 -2.053093 -1.104185 0.547383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085571 0.000000 3 H 1.081932 1.811246 0.000000 4 C 1.379741 2.158437 2.147109 0.000000 5 H 2.144991 3.095483 2.483546 1.089667 0.000000 6 C 2.425623 2.755856 3.407501 1.411127 2.153745 7 H 3.390998 3.830208 4.278056 2.153731 2.445709 8 C 2.820481 2.654536 3.894103 2.425646 3.391035 9 H 2.654558 2.080553 3.688227 2.755912 3.830257 10 H 3.894054 3.688180 4.961311 3.407532 4.278120 11 C 2.114456 2.332986 2.568546 2.716755 3.437295 12 H 2.369172 2.275833 2.568083 3.383997 4.133950 13 H 2.377425 2.986161 2.536557 2.755645 3.141955 14 C 2.892642 2.883896 3.667688 3.054526 3.897952 15 H 3.558384 3.753319 4.332029 3.331671 3.993821 16 H 3.555969 3.219566 4.355066 3.868926 4.815319 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379713 2.144961 0.000000 9 H 2.158494 3.095560 1.085568 0.000000 10 H 2.147133 2.483590 1.081921 1.811225 0.000000 11 C 3.054704 3.898072 2.893235 2.884265 3.668215 12 H 3.869337 4.815641 3.556772 3.220261 4.355771 13 H 3.332003 3.994037 3.559037 3.753781 4.332572 14 C 2.716806 3.437361 2.114960 2.333142 2.569060 15 H 2.755421 3.141751 2.377562 2.986012 2.536749 16 H 3.383778 4.133824 2.369281 2.275540 2.568336 11 12 13 14 15 11 C 0.000000 12 H 1.082802 0.000000 13 H 1.083357 1.818702 0.000000 14 C 1.381715 2.149101 2.146772 0.000000 15 H 2.146800 3.083561 2.486081 1.083330 0.000000 16 H 2.149072 2.494093 3.083542 1.082789 1.818755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377200 -1.410716 0.509769 2 1 0 -0.062695 -1.040170 1.480464 3 1 0 -0.261746 -2.480965 0.401065 4 6 0 -1.258967 -0.707601 -0.285090 5 1 0 -1.844259 -1.225941 -1.044123 6 6 0 -1.261306 0.703524 -0.285211 7 1 0 -1.848226 1.219764 -1.044426 8 6 0 -0.382135 1.409760 0.509709 9 1 0 -0.066171 1.040380 1.480370 10 1 0 -0.270099 2.480339 0.400803 11 6 0 1.457543 -0.688632 -0.253931 12 1 0 1.986095 -1.243939 0.510744 13 1 0 1.295074 -1.241096 -1.171564 14 6 0 1.455301 0.693082 -0.254005 15 1 0 1.290849 1.244982 -1.171592 16 1 0 1.981763 1.250150 0.510811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991159 3.8663783 2.4557782 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.712803801302 -2.665867572072 0.963323809911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.118476418237 -1.965636786779 2.797670685486 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 H3 Shell 3 S 6 bf 6 - 6 -0.494628022133 -4.688344067294 0.757902681262 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 C4 Shell 4 SP 6 bf 7 - 10 -2.379103440279 -1.337172733223 -0.538742199677 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 H5 Shell 5 S 6 bf 11 - 11 -3.485143525572 -2.316693361591 -1.973106651204 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 C6 Shell 6 SP 6 bf 12 - 15 -2.383523209180 1.329467413220 -0.538969997589 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 16 - 16 -3.492640442171 2.305020447786 -1.973679704916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.722130719098 2.664060008765 0.963210058603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.125045247327 1.966032769461 2.797494065791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.510412656886 4.687162135470 0.757407655531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.754357143606 -1.301325551385 -0.479859122272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.753174716343 -2.350703897450 0.965167190228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.447334922156 -2.345330809757 -2.213934325097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.750119898009 1.309734716791 -0.480000271874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.439351485476 2.352674400176 -2.213988477088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.744989957811 2.362441477403 0.965293217400 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 144.0477110253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\opt MO.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=895192. 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) = 0.112860208870 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.27D-08 Max=5.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08909 0.47061 0.36864 0.04135 2 1PX -0.04164 0.11789 -0.05609 0.05861 -0.16481 3 1PY 0.09838 -0.03961 -0.01122 -0.08485 0.02282 4 1PZ -0.05786 0.03542 -0.05758 0.12106 -0.05063 5 2 H 1S 0.16153 -0.00770 0.17523 0.23628 -0.03388 6 3 H 1S 0.12146 -0.01618 0.22681 0.21651 -0.00737 7 4 C 1S 0.42078 -0.30384 0.28798 -0.26966 0.18313 8 1PX 0.08908 0.01600 0.08345 0.15021 -0.01580 9 1PY 0.06866 -0.06949 -0.20448 -0.20368 -0.12115 10 1PZ 0.05901 -0.01159 0.06472 0.17741 0.00876 11 5 H 1S 0.13872 -0.12354 0.13525 -0.18308 0.11905 12 6 C 1S 0.42077 -0.30412 -0.28773 -0.26962 -0.18319 13 1PX 0.08928 0.01569 -0.08277 0.14953 0.01627 14 1PY -0.06836 0.06934 -0.20484 0.20423 -0.12109 15 1PZ 0.05902 -0.01167 -0.06471 0.17740 -0.00867 16 7 H 1S 0.13872 -0.12367 -0.13514 -0.18306 -0.11912 17 8 C 1S 0.34933 -0.08960 -0.47055 0.36869 -0.04131 18 1PX -0.04131 0.11775 0.05599 0.05833 0.16471 19 1PY -0.09854 0.04002 -0.01103 0.08506 0.02333 20 1PZ -0.05786 0.03551 0.05758 0.12103 0.05072 21 9 H 1S 0.16150 -0.00788 -0.17523 0.23630 0.03399 22 10 H 1S 0.12143 -0.01642 -0.22679 0.21653 0.00736 23 11 C 1S 0.27705 0.50626 0.11906 -0.12789 -0.40900 24 1PX -0.04604 0.04462 -0.03273 -0.05724 -0.03745 25 1PY 0.06278 0.14406 -0.08529 -0.08325 0.27840 26 1PZ 0.01255 -0.00512 0.01094 0.06221 0.00320 27 12 H 1S 0.11320 0.21072 0.07920 -0.01899 -0.28973 28 13 H 1S 0.11892 0.19669 0.08194 -0.05938 -0.27195 29 14 C 1S 0.27702 0.50613 -0.11961 -0.12800 0.40901 30 1PX -0.04582 0.04511 0.03291 -0.05749 0.03648 31 1PY -0.06294 -0.14401 -0.08502 0.08300 0.27851 32 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00319 33 15 H 1S 0.11891 0.19660 -0.08217 -0.05944 0.27196 34 16 H 1S 0.11319 0.21063 -0.07944 -0.01903 0.28973 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23979 -0.06013 -0.00924 -0.00419 -0.02882 2 1PX -0.15005 0.01487 0.08328 0.24087 -0.00968 3 1PY 0.11886 0.34630 -0.09851 -0.04779 0.04844 4 1PZ -0.25308 0.15529 0.15888 0.30690 -0.14796 5 2 H 1S -0.24395 0.14801 0.10465 0.23687 -0.10548 6 3 H 1S -0.18738 -0.26317 0.05767 0.03531 -0.03348 7 4 C 1S 0.28063 -0.00136 0.02507 -0.01991 0.01971 8 1PX -0.07020 0.12974 -0.20770 -0.18700 0.13999 9 1PY -0.16677 0.29745 0.03773 0.28579 0.05558 10 1PZ -0.11743 0.23164 -0.13229 -0.16007 0.07061 11 5 H 1S 0.25965 -0.24391 0.13827 0.04719 -0.10209 12 6 C 1S -0.28059 -0.00140 0.02506 -0.01986 0.01984 13 1PX 0.07068 0.13073 -0.20753 -0.18604 0.14050 14 1PY -0.16649 -0.29700 -0.03845 -0.28641 -0.05513 15 1PZ 0.11740 0.23174 -0.13230 -0.16009 0.07108 16 7 H 1S -0.25958 -0.24397 0.13825 0.04726 -0.10239 17 8 C 1S 0.23981 -0.06007 -0.00924 -0.00422 -0.02872 18 1PX 0.14968 0.01602 0.08293 0.24070 -0.00966 19 1PY 0.11950 -0.34618 0.09881 0.04858 -0.04966 20 1PZ 0.25305 0.15539 0.15883 0.30695 -0.14766 21 9 H 1S 0.24393 0.14805 0.10464 0.23691 -0.10501 22 10 H 1S 0.18747 -0.26311 0.05767 0.03526 -0.03431 23 11 C 1S 0.14377 -0.01027 -0.00303 -0.02074 -0.02212 24 1PX 0.03203 -0.00579 0.20026 -0.10945 0.11664 25 1PY -0.09358 0.09570 -0.04434 -0.19085 -0.56122 26 1PZ -0.04977 0.13618 0.42620 -0.22207 0.02979 27 12 H 1S 0.07764 0.02114 0.28216 -0.07459 0.25517 28 13 H 1S 0.12474 -0.11904 -0.24208 0.19870 0.17012 29 14 C 1S -0.14375 -0.01038 -0.00302 -0.02073 -0.02205 30 1PX -0.03164 -0.00550 0.20011 -0.11008 0.11474 31 1PY -0.09369 -0.09578 0.04503 0.19048 0.56161 32 1PZ 0.04966 0.13622 0.42622 -0.22215 0.02984 33 15 H 1S -0.12468 -0.11913 -0.24209 0.19875 0.17010 34 16 H 1S -0.07763 0.02108 0.28219 -0.07462 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46231 -0.46104 -0.44021 -0.42924 1 1 C 1S 0.05071 0.00752 0.05261 -0.00573 0.01051 2 1PX -0.08831 0.31209 -0.11662 0.07378 -0.10579 3 1PY 0.48457 -0.04604 -0.01127 0.33006 -0.05702 4 1PZ 0.11734 -0.22896 -0.29274 0.03738 -0.23670 5 2 H 1S 0.18652 -0.09317 -0.19969 0.15853 -0.18444 6 3 H 1S -0.34736 0.08552 0.05307 -0.26971 0.06250 7 4 C 1S 0.06367 -0.02371 -0.06538 -0.04697 -0.02027 8 1PX 0.14303 0.28655 0.24855 0.04300 0.14714 9 1PY 0.00444 0.18560 0.02411 -0.38698 -0.00520 10 1PZ 0.20140 -0.27432 0.20919 -0.19848 0.13748 11 5 H 1S -0.12713 -0.05694 -0.27211 0.22252 -0.16180 12 6 C 1S -0.06363 -0.02246 0.06579 -0.04699 0.02026 13 1PX -0.14256 0.28264 -0.25379 0.04179 -0.14707 14 1PY 0.00370 -0.18422 0.02668 0.38708 -0.00557 15 1PZ -0.20140 -0.27791 -0.20422 -0.19846 -0.13751 16 7 H 1S 0.12687 -0.05202 0.27315 0.22243 0.16186 17 8 C 1S -0.05077 0.00655 -0.05274 -0.00573 -0.01050 18 1PX 0.08679 0.31388 0.11090 0.07479 0.10589 19 1PY 0.48478 0.04672 -0.01174 -0.32974 -0.05672 20 1PZ -0.11782 -0.22337 0.29688 0.03738 0.23676 21 9 H 1S -0.18679 -0.08933 0.20138 0.15848 0.18448 22 10 H 1S 0.34732 0.08445 -0.05467 -0.26965 -0.06257 23 11 C 1S 0.02234 -0.01000 0.00117 -0.00353 0.00031 24 1PX 0.00036 -0.30446 -0.11633 -0.16830 0.15855 25 1PY -0.00420 0.03361 -0.00234 -0.10895 -0.00065 26 1PZ 0.04547 0.18706 -0.27144 0.04927 0.37589 27 12 H 1S 0.03523 -0.02691 -0.20512 0.00883 0.28243 28 13 H 1S -0.02423 -0.08989 0.20053 0.03133 -0.27956 29 14 C 1S -0.02240 -0.01005 -0.00100 -0.00359 -0.00031 30 1PX -0.00016 -0.30209 0.12187 -0.16862 -0.15842 31 1PY -0.00288 -0.03462 -0.00129 0.10839 -0.00129 32 1PZ -0.04535 0.19189 0.26800 0.04927 -0.37588 33 15 H 1S 0.02461 -0.09344 -0.19888 0.03131 0.27949 34 16 H 1S -0.03464 -0.02313 0.20560 0.00886 -0.28242 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03067 0.09827 1 1 C 1S -0.05690 0.04535 0.08132 0.01838 -0.04932 2 1PX -0.46710 0.04228 0.47959 -0.02922 -0.34797 3 1PY -0.16026 0.04073 0.14547 0.00668 -0.09884 4 1PZ 0.26485 0.03849 -0.28355 0.02088 0.17990 5 2 H 1S -0.00514 0.09717 -0.01221 0.07275 0.01737 6 3 H 1S 0.04122 -0.00932 -0.00711 0.00186 -0.02130 7 4 C 1S -0.00059 -0.00637 0.00428 -0.01678 -0.05369 8 1PX -0.20122 0.34494 -0.22947 0.34316 0.30368 9 1PY -0.03527 0.02293 -0.04773 0.00974 0.00337 10 1PZ 0.24953 -0.30054 0.20957 -0.29208 -0.29855 11 5 H 1S -0.05365 0.00749 0.03354 0.01104 0.00096 12 6 C 1S 0.00040 -0.00635 0.00422 0.01676 0.05368 13 1PX 0.21191 0.33870 -0.22836 -0.34422 -0.30371 14 1PY -0.03527 -0.02075 0.04698 0.00882 0.00238 15 1PZ -0.25864 -0.29262 0.20844 0.29289 0.29842 16 7 H 1S 0.05387 0.00580 0.03359 -0.01091 -0.00102 17 8 C 1S 0.05818 0.04357 0.08130 -0.01802 0.04922 18 1PX 0.46889 0.02813 0.48012 0.03127 0.34804 19 1PY -0.15992 -0.03577 -0.14397 0.00615 -0.09764 20 1PZ -0.26360 0.04649 -0.28351 -0.02214 -0.17978 21 9 H 1S 0.00814 0.09689 -0.01188 -0.07276 -0.01735 22 10 H 1S -0.04145 -0.00811 -0.00707 -0.00185 0.02129 23 11 C 1S 0.02439 -0.07555 -0.04522 -0.07027 0.05856 24 1PX 0.22525 0.47371 0.21291 0.48744 -0.34850 25 1PY -0.02075 0.10115 0.04237 0.07122 -0.05694 26 1PZ -0.11170 -0.18405 -0.09038 -0.19713 0.14649 27 12 H 1S 0.05207 -0.01089 -0.04866 0.04300 0.00079 28 13 H 1S 0.07529 -0.02463 -0.04281 0.03121 -0.00196 29 14 C 1S -0.02669 -0.07471 -0.04552 0.07000 -0.05845 30 1PX -0.21071 0.48079 0.21534 -0.48685 0.34850 31 1PY -0.02461 -0.09889 -0.04195 0.06941 -0.05575 32 1PZ 0.10607 -0.18733 -0.09130 0.19674 -0.14639 33 15 H 1S -0.07600 -0.02238 -0.04265 -0.03137 0.00199 34 16 H 1S -0.05237 -0.00928 -0.04846 -0.04315 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21630 1 1 C 1S 0.03956 -0.14395 -0.02905 -0.01882 -0.14539 2 1PX -0.13051 0.22023 0.00100 0.00925 0.11029 3 1PY 0.22572 -0.08868 0.00232 -0.03988 -0.40391 4 1PZ -0.02715 0.31200 -0.00531 -0.01833 -0.07961 5 2 H 1S -0.07510 -0.20603 0.01915 0.03872 0.28581 6 3 H 1S 0.24694 0.04574 0.02688 -0.02802 -0.29827 7 4 C 1S 0.14343 0.07217 -0.00644 0.02396 0.24210 8 1PX -0.05819 0.29678 -0.00656 0.00112 0.07279 9 1PY 0.56917 -0.06145 -0.03688 -0.01749 -0.15052 10 1PZ -0.04753 0.29513 0.00631 0.00462 0.06995 11 5 H 1S 0.11061 0.31082 -0.01432 -0.02082 -0.16588 12 6 C 1S -0.14352 0.07199 0.00600 0.02414 0.24184 13 1PX 0.05601 0.29648 0.00664 0.00120 0.07192 14 1PY 0.56930 0.06298 -0.03717 0.01692 0.15082 15 1PZ 0.04720 0.29526 -0.00640 0.00453 0.06966 16 7 H 1S -0.11085 0.31076 0.01468 -0.02064 -0.16605 17 8 C 1S -0.03945 -0.14395 0.02938 -0.01845 -0.14526 18 1PX 0.12953 0.22000 -0.00118 0.00912 0.10864 19 1PY 0.22604 0.08966 0.00157 0.03994 0.40422 20 1PZ 0.02684 0.31195 0.00564 -0.01822 -0.08006 21 9 H 1S 0.07528 -0.20594 -0.01986 0.03842 0.28615 22 10 H 1S -0.24694 0.04550 -0.02632 -0.02837 -0.29837 23 11 C 1S 0.01086 0.00308 0.20526 -0.02338 -0.01609 24 1PX -0.00029 -0.01143 -0.06794 -0.17273 0.00044 25 1PY 0.02358 -0.00187 0.62720 0.02563 0.01632 26 1PZ 0.00048 -0.00453 0.02907 -0.39922 0.04767 27 12 H 1S 0.00910 0.00538 0.16245 0.41367 -0.02793 28 13 H 1S 0.00329 -0.00745 0.16949 -0.36463 0.06328 29 14 C 1S -0.01088 0.00308 -0.20492 -0.02637 -0.01626 30 1PX 0.00020 -0.01142 0.06840 -0.17152 0.00048 31 1PY 0.02357 0.00184 0.62772 -0.01695 -0.01604 32 1PZ -0.00050 -0.00454 -0.02322 -0.39943 0.04760 33 15 H 1S -0.00329 -0.00747 -0.16406 -0.36696 0.06321 34 16 H 1S -0.00906 0.00539 -0.16849 0.41105 -0.02790 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21312 -0.16701 0.39980 0.00829 0.18651 2 1PX -0.23197 -0.01895 0.04598 -0.01075 0.05144 3 1PY 0.03802 -0.11603 -0.14262 -0.01536 -0.36964 4 1PZ -0.34160 -0.15111 0.14485 0.01121 -0.00782 5 2 H 1S 0.20183 0.31418 -0.32127 0.00302 -0.02459 6 3 H 1S -0.14863 -0.00146 -0.38452 -0.00009 -0.43414 7 4 C 1S -0.35190 0.34045 -0.00627 0.07369 0.15131 8 1PX -0.24868 -0.13154 -0.05840 -0.04246 0.07821 9 1PY 0.03082 0.05505 0.03321 -0.00481 0.28469 10 1PZ -0.17391 -0.15551 -0.08058 -0.07031 0.10168 11 5 H 1S 0.04802 -0.39977 -0.05177 -0.11410 0.11043 12 6 C 1S 0.35213 -0.34049 -0.00635 -0.07376 -0.15154 13 1PX 0.24868 0.13141 -0.05825 0.04249 -0.07906 14 1PY 0.03183 0.05547 -0.03320 -0.00472 0.28424 15 1PZ 0.17411 0.15561 -0.08056 0.07034 -0.10163 16 7 H 1S -0.04807 0.39989 -0.05179 0.11419 -0.11010 17 8 C 1S -0.21337 0.16696 0.39962 -0.00831 -0.18669 18 1PX 0.23192 0.01935 0.04562 0.01072 -0.05037 19 1PY 0.03929 -0.11571 0.14256 -0.01533 -0.36988 20 1PZ 0.34154 0.15091 0.14484 -0.01125 0.00767 21 9 H 1S -0.20149 -0.31391 -0.32127 -0.00297 0.02484 22 10 H 1S 0.14838 0.00125 -0.38422 0.00012 0.43434 23 11 C 1S 0.00713 -0.08887 0.09917 0.47083 0.02677 24 1PX 0.01919 -0.03847 0.02265 0.13206 -0.00502 25 1PY 0.00777 -0.02383 -0.06782 0.03135 0.04031 26 1PZ -0.00270 -0.01452 -0.01961 0.06240 -0.02908 27 12 H 1S -0.00312 0.07160 -0.07819 -0.40781 0.02323 28 13 H 1S -0.00431 0.03588 -0.10348 -0.25293 -0.01878 29 14 C 1S -0.00717 0.08887 0.09915 -0.47076 -0.02685 30 1PX -0.01918 0.03853 0.02237 -0.13209 0.00487 31 1PY 0.00767 -0.02370 0.06795 0.03096 0.04026 32 1PZ 0.00282 0.01455 -0.01952 -0.06254 0.02910 33 15 H 1S 0.00446 -0.03587 -0.10344 0.25278 0.01887 34 16 H 1S 0.00305 -0.07160 -0.07822 0.40781 -0.02316 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09238 -0.00012 0.10181 0.31162 2 1PX -0.12638 0.00513 0.04606 0.02319 3 1PY -0.14325 -0.02421 0.01155 0.08969 4 1PZ -0.22867 -0.00986 0.05693 0.17357 5 2 H 1S 0.17190 0.01464 -0.12847 -0.38428 6 3 H 1S -0.19897 -0.02497 -0.06151 -0.10414 7 4 C 1S -0.29836 0.01280 0.01737 0.06276 8 1PX 0.06766 0.00986 -0.03865 -0.19790 9 1PY 0.24348 0.02356 -0.01518 -0.05243 10 1PZ 0.12820 0.01367 -0.02883 -0.26134 11 5 H 1S 0.39647 0.01040 -0.05140 -0.28381 12 6 C 1S -0.29813 -0.01249 0.01753 -0.06269 13 1PX 0.06846 -0.01071 -0.03834 0.19806 14 1PY -0.24348 0.02379 0.01454 -0.05168 15 1PZ 0.12824 -0.01425 -0.02837 0.26136 16 7 H 1S 0.39639 -0.01138 -0.05093 0.28373 17 8 C 1S 0.09239 0.00219 0.10160 -0.31176 18 1PX -0.12686 -0.00416 0.04617 -0.02357 19 1PY 0.14309 -0.02445 -0.01088 0.08958 20 1PZ -0.22887 0.01096 0.05663 -0.17357 21 9 H 1S 0.17215 -0.01721 -0.12795 0.38439 22 10 H 1S -0.19924 0.02372 -0.06191 0.10425 23 11 C 1S -0.04494 -0.11134 -0.35813 -0.06464 24 1PX -0.00382 0.16336 -0.05442 0.01034 25 1PY 0.03307 -0.00245 0.27288 0.01610 26 1PZ 0.00744 0.45153 0.04304 -0.00119 27 12 H 1S 0.04072 -0.26758 0.33411 0.05584 28 13 H 1S 0.04545 0.42998 0.36996 0.05651 29 14 C 1S -0.04488 0.10425 -0.36032 0.06486 30 1PX -0.00368 -0.16444 -0.05023 -0.01036 31 1PY -0.03309 -0.00841 -0.27302 0.01623 32 1PZ 0.00744 -0.45076 0.05191 0.00117 33 15 H 1S 0.04543 -0.42275 0.37845 -0.05673 34 16 H 1S 0.04066 0.27430 0.32885 -0.05606 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.03125 0.98513 3 1PY -0.03043 0.00275 1.08814 4 1PZ 0.03544 0.02433 0.04797 1.07112 5 2 H 1S 0.55215 0.24605 0.30695 0.70780 0.85081 6 3 H 1S 0.55285 0.07414 -0.80663 -0.10553 -0.00634 7 4 C 1S 0.29853 -0.33445 0.25551 -0.27041 0.00168 8 1PX 0.36454 0.19532 0.34453 -0.51683 -0.02995 9 1PY -0.23818 0.30701 -0.06537 0.17993 0.00601 10 1PZ 0.25174 -0.62788 0.12666 0.07669 0.00071 11 5 H 1S -0.01269 0.01420 -0.00699 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 -0.01311 -0.00890 -0.01652 13 1PX 0.00708 0.00221 0.01874 0.01475 0.03881 14 1PY 0.00749 -0.02568 0.01551 -0.00066 0.01715 15 1PZ -0.01580 0.02080 -0.00110 -0.01486 -0.03440 16 7 H 1S 0.03981 -0.05917 0.02657 -0.02001 0.00759 17 8 C 1S -0.03375 -0.04131 -0.02952 0.01848 0.00453 18 1PX -0.04148 -0.22933 -0.07269 0.12801 0.00090 19 1PY 0.02940 0.07183 0.02697 -0.04436 -0.01641 20 1PZ 0.01851 0.12781 0.04478 -0.11502 0.00241 21 9 H 1S 0.00452 0.00083 0.01640 0.00241 0.04883 22 10 H 1S 0.01343 0.01319 0.00998 -0.00217 0.00059 23 11 C 1S 0.01378 0.10903 0.04847 -0.06673 0.00530 24 1PX -0.13459 -0.39948 -0.14973 0.22188 -0.02220 25 1PY -0.01969 -0.08648 -0.01773 0.05029 0.00132 26 1PZ 0.04808 0.17373 0.05827 -0.09421 0.01232 27 12 H 1S -0.00043 0.02490 0.00044 -0.01252 0.00606 28 13 H 1S 0.00665 0.01386 0.00273 -0.01077 0.00107 29 14 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00852 30 1PX 0.03245 0.00858 0.00735 0.01819 0.05387 31 1PY -0.00086 0.02250 0.01023 -0.01452 -0.00725 32 1PZ -0.01397 -0.00301 -0.00281 -0.00979 -0.01924 33 15 H 1S 0.00882 0.03338 0.01347 -0.01840 0.00253 34 16 H 1S 0.00897 0.03438 0.01423 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05274 1.00949 9 1PY 0.00249 -0.02908 0.02695 0.99318 10 1PZ -0.00265 -0.03460 0.00516 0.02305 1.05075 11 5 H 1S -0.01992 0.56720 -0.42484 -0.38081 -0.56413 12 6 C 1S 0.04892 0.28489 -0.01739 0.48754 0.03083 13 1PX -0.00297 -0.01579 0.36986 -0.01192 -0.24245 14 1PY -0.06706 -0.48758 0.01528 -0.64805 -0.01685 15 1PZ 0.00971 0.03093 -0.24243 0.01620 0.31142 16 7 H 1S -0.01274 -0.01954 0.00769 -0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00710 -0.00747 -0.01580 18 1PX 0.01325 0.00239 0.00218 0.02563 0.02080 19 1PY -0.00994 0.01312 -0.01878 0.01554 0.00116 20 1PZ -0.00218 -0.00891 0.01477 0.00072 -0.01488 21 9 H 1S 0.00060 -0.01653 0.03885 -0.01702 -0.03439 22 10 H 1S 0.00220 0.04892 -0.00320 0.06705 0.00971 23 11 C 1S -0.00498 -0.00181 -0.02101 -0.00433 0.02367 24 1PX 0.00256 0.00221 -0.00773 0.00046 0.01326 25 1PY -0.00106 0.00068 0.02386 0.00603 -0.02093 26 1PZ -0.00025 0.00571 -0.00273 -0.00785 0.00326 27 12 H 1S 0.00681 0.00802 -0.03162 -0.00801 0.03355 28 13 H 1S 0.00618 0.00071 -0.02824 -0.00433 0.02079 29 14 C 1S 0.00903 -0.00625 -0.03934 -0.00585 0.02949 30 1PX 0.00548 0.01330 0.21630 0.02358 -0.17267 31 1PY -0.01366 -0.00010 -0.02896 -0.00579 0.02435 32 1PZ -0.00215 -0.00548 -0.08627 -0.01123 0.06741 33 15 H 1S -0.00233 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S -0.00197 0.00203 0.00865 0.00213 -0.00719 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00763 -0.05281 1.00962 14 1PY 0.01996 0.02889 -0.02689 0.99298 15 1PZ -0.01000 -0.03464 0.00529 -0.02304 1.05067 16 7 H 1S -0.01510 0.56719 -0.42605 0.37929 -0.56424 17 8 C 1S 0.03982 0.29856 0.36362 0.23948 0.25185 18 1PX -0.05905 -0.33351 0.19779 -0.30619 -0.62739 19 1PY -0.02677 -0.25670 -0.34371 -0.06761 -0.12881 20 1PZ -0.02002 -0.27043 -0.51624 -0.18169 0.07664 21 9 H 1S 0.00759 0.00167 -0.02992 -0.00612 0.00068 22 10 H 1S -0.01274 -0.01343 -0.01602 -0.00255 -0.00267 23 11 C 1S 0.00422 -0.00625 -0.03936 0.00573 0.02949 24 1PX -0.02531 0.01332 0.21613 -0.02284 -0.17239 25 1PY -0.00147 0.00015 0.02971 -0.00577 -0.02491 26 1PZ 0.00861 -0.00549 -0.08626 0.01095 0.06734 27 12 H 1S 0.00015 0.00204 0.00867 -0.00210 -0.00720 28 13 H 1S 0.00669 0.00161 0.00248 0.00099 -0.00104 29 14 C 1S 0.00346 -0.00181 -0.02101 0.00425 0.02365 30 1PX -0.00330 0.00220 -0.00769 -0.00052 0.01319 31 1PY 0.00006 -0.00068 -0.02390 0.00595 0.02097 32 1PZ 0.00161 0.00571 -0.00275 0.00784 0.00325 33 15 H 1S 0.00308 0.00072 -0.02822 0.00424 0.02075 34 16 H 1S 0.00247 0.00800 -0.03164 0.00789 0.03351 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01417 0.03113 0.98524 19 1PY 0.00704 0.03054 -0.00309 1.08812 20 1PZ 0.02012 0.03545 0.02444 -0.04790 1.07117 21 9 H 1S 0.07759 0.55216 0.24717 -0.30605 0.70779 22 10 H 1S -0.01992 0.55287 0.07154 0.80683 -0.10568 23 11 C 1S 0.00347 -0.00427 0.00868 0.00410 -0.01254 24 1PX -0.00330 0.03243 0.00874 -0.00739 0.01811 25 1PY -0.00007 0.00097 -0.02250 0.01013 0.01458 26 1PZ 0.00161 -0.01397 -0.00304 0.00281 -0.00978 27 12 H 1S 0.00247 0.00897 0.03445 -0.01413 -0.02080 28 13 H 1S 0.00308 0.00882 0.03344 -0.01336 -0.01841 29 14 C 1S 0.00421 0.01372 0.10904 -0.04807 -0.06665 30 1PX -0.02532 -0.13451 -0.40022 0.14847 0.22198 31 1PY 0.00138 0.01920 0.08517 -0.01697 -0.04953 32 1PZ 0.00861 0.04801 0.17387 -0.05769 -0.09421 33 15 H 1S 0.00670 0.00666 0.01387 -0.00269 -0.01078 34 16 H 1S 0.00015 -0.00043 0.02491 -0.00036 -0.01252 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86533 23 11 C 1S -0.00851 0.00903 1.11899 24 1PX 0.05379 0.00540 0.01119 1.02288 25 1PY 0.00743 0.01367 -0.05835 -0.00964 1.02273 26 1PZ -0.01922 -0.00214 -0.00605 0.03901 0.00822 27 12 H 1S 0.00585 -0.00197 0.55472 0.38454 -0.39799 28 13 H 1S 0.00253 -0.00233 0.55441 -0.14353 -0.39672 29 14 C 1S 0.00530 -0.00498 0.30560 -0.07475 0.49421 30 1PX -0.02223 0.00256 -0.07324 0.66169 0.05396 31 1PY -0.00139 0.00107 -0.49444 -0.04968 -0.64640 32 1PZ 0.01233 -0.00025 0.03034 -0.22458 -0.02040 33 15 H 1S 0.00106 0.00619 -0.00745 0.01685 -0.01199 34 16 H 1S 0.00609 0.00681 -0.00971 0.01903 -0.01498 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59513 0.86255 28 13 H 1S -0.69521 -0.01057 0.85616 29 14 C 1S 0.03027 -0.00971 -0.00744 1.11900 30 1PX -0.22468 0.01902 0.01684 0.01102 1.02282 31 1PY 0.01973 0.01503 0.01204 0.05840 0.00965 32 1PZ 0.19346 -0.01898 0.00263 -0.00607 0.03903 33 15 H 1S 0.00265 0.07692 -0.02617 0.55444 -0.14493 34 16 H 1S -0.01896 -0.02606 0.07693 0.55473 0.38308 31 32 33 34 31 1PY 1.02279 32 1PZ -0.00808 1.11571 33 15 H 1S 0.39623 -0.69517 0.85615 34 16 H 1S 0.39930 0.59519 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.00000 0.98513 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07112 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85081 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00949 9 1PY 0.00000 0.00000 0.00000 0.99318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00962 14 1PY 0.00000 0.00000 0.00000 0.99298 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98524 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85616 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98513 3 1PY 1.08814 4 1PZ 1.07112 5 2 H 1S 0.85081 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00949 9 1PY 0.99318 10 1PZ 1.05075 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99298 15 1PZ 1.05067 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98524 19 1PY 1.08812 20 1PZ 1.07117 21 9 H 1S 0.85079 22 10 H 1S 0.86533 23 11 C 1S 1.11899 24 1PX 1.02288 25 1PY 1.02273 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85616 29 14 C 1S 1.11900 30 1PX 1.02282 31 1PY 1.02279 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268357 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153986 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153833 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862503 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856157 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268357 2 H 0.149195 3 H 0.134652 4 C -0.153986 5 H 0.137507 6 C -0.153833 7 H 0.137497 8 C -0.268492 9 H 0.149206 10 H 0.134666 11 C -0.280325 12 H 0.137453 13 H 0.143843 14 C -0.280323 15 H 0.143848 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015489 4 C -0.016479 6 C -0.016336 8 C 0.015379 11 C 0.000971 14 C 0.000975 APT charges: 1 1 C -0.219535 2 H 0.122203 3 H 0.154920 4 C -0.194583 5 H 0.154295 6 C -0.194190 7 H 0.154242 8 C -0.219854 9 H 0.122251 10 H 0.154914 11 C -0.303798 12 H 0.150712 13 H 0.135693 14 C -0.303712 15 H 0.135681 16 H 0.150686 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057588 4 C -0.040288 6 C -0.039949 8 C 0.057311 11 C -0.017392 14 C -0.017346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0006 Z= 0.1478 Tot= 0.5518 N-N= 1.440477110253D+02 E-N=-2.461453687190D+02 KE=-2.102712508130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057667 -1.075212 2 O -0.952675 -0.971443 3 O -0.926224 -0.941265 4 O -0.805961 -0.818324 5 O -0.751837 -0.777568 6 O -0.656494 -0.680203 7 O -0.619260 -0.613088 8 O -0.588249 -0.586484 9 O -0.530469 -0.499588 10 O -0.512349 -0.489811 11 O -0.501746 -0.505148 12 O -0.462309 -0.453841 13 O -0.461038 -0.480577 14 O -0.440205 -0.447703 15 O -0.429241 -0.457713 16 O -0.327555 -0.360867 17 O -0.325323 -0.354727 18 V 0.017330 -0.260068 19 V 0.030670 -0.254565 20 V 0.098267 -0.218327 21 V 0.184946 -0.168049 22 V 0.193664 -0.188152 23 V 0.209710 -0.151710 24 V 0.210095 -0.237067 25 V 0.216297 -0.211570 26 V 0.218234 -0.178864 27 V 0.224919 -0.243729 28 V 0.229016 -0.244549 29 V 0.234963 -0.245843 30 V 0.238253 -0.189012 31 V 0.239731 -0.207077 32 V 0.244456 -0.201755 33 V 0.244618 -0.228606 34 V 0.249278 -0.209632 Total kinetic energy from orbitals=-2.102712508130D+01 Exact polarizability: 62.758 -0.009 67.153 6.713 0.014 33.562 Approx polarizability: 52.474 -0.011 60.146 7.642 0.015 24.975 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 --- -948.7693 -3.0201 -1.7111 -0.7398 -0.0063 0.6371 Low frequencies --- 1.9023 144.9619 200.5293 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129723 4.9029032 3.6308635 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 -- -948.7693 144.9619 200.5293 Red. masses -- 6.8323 2.0450 4.7302 Frc consts -- 3.6236 0.0253 0.1121 IR Inten -- 15.7341 0.5770 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.01 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 13 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 0.17 -0.30 0.09 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 16 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.2791 355.0587 406.8225 Red. masses -- 2.6567 2.7484 2.0294 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4119 0.6348 1.2592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.10 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 12 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 13 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 15 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.3648 592.4179 662.0108 Red. masses -- 3.6319 2.3568 1.0869 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5554 3.2364 6.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.07 0.29 13 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9442 796.7905 863.1643 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7624 0.0023 9.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.03 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.21 0.42 0.16 13 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.05 0.42 0.26 16 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9514 924.2001 927.0192 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9317 26.7531 0.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 0.01 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.23 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.7127 973.5247 1035.6335 Red. masses -- 1.3241 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7153 IR Inten -- 5.4581 2.0787 0.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8527 1092.2845 1092.6846 Red. masses -- 1.4824 1.2159 1.3284 Frc consts -- 0.9590 0.8547 0.9345 IR Inten -- 10.1435 108.7869 4.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.05 -0.01 0.04 0.07 0.04 -0.04 2 1 -0.15 0.31 -0.10 0.28 0.03 -0.09 -0.37 -0.14 0.16 3 1 0.39 -0.05 0.28 0.20 0.03 -0.13 -0.36 -0.04 0.12 4 6 0.01 0.06 0.07 0.00 -0.02 -0.02 -0.01 -0.01 0.01 5 1 0.04 0.20 -0.06 0.00 -0.07 0.01 0.00 -0.07 0.04 6 6 -0.01 0.06 -0.07 0.00 0.01 -0.03 0.01 -0.02 0.00 7 1 -0.04 0.20 0.06 0.00 0.05 0.00 0.00 -0.09 -0.04 8 6 -0.01 -0.10 0.04 -0.07 0.02 0.05 -0.05 0.03 0.03 9 1 0.15 0.31 0.10 0.37 -0.07 -0.13 0.27 -0.13 -0.13 10 1 -0.39 -0.05 -0.28 0.30 -0.04 -0.16 0.28 -0.02 -0.07 11 6 0.03 0.00 -0.01 -0.03 -0.01 0.02 0.09 0.01 -0.02 12 1 -0.13 -0.02 0.08 0.26 0.06 -0.14 -0.31 -0.10 0.16 13 1 -0.20 -0.04 0.05 0.31 0.08 -0.10 -0.40 -0.03 0.09 14 6 -0.03 0.00 0.01 -0.06 0.01 0.02 -0.08 0.01 0.02 15 1 0.20 -0.04 -0.05 0.41 -0.08 -0.12 0.28 0.00 -0.05 16 1 0.13 -0.01 -0.08 0.34 -0.09 -0.18 0.21 -0.08 -0.11 22 23 24 A A A Frequencies -- 1132.4154 1176.4516 1247.8639 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3233 3.2349 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 9 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0972 1306.1489 1324.1680 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1921 0.3242 23.9047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 3 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.29 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.02 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 13 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.29 28 29 30 A A A Frequencies -- 1328.2452 1388.7405 1444.0671 Red. masses -- 1.1035 2.1702 3.9017 Frc consts -- 1.1471 2.4660 4.7938 IR Inten -- 9.6601 15.5380 1.3740 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 3 1 -0.26 -0.01 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 0.05 -0.21 0.04 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 0.05 0.21 0.04 7 1 0.05 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 10 1 0.26 0.00 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.05 0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.06 0.12 16 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1606.0314 1609.8887 2704.6546 Red. masses -- 8.9512 7.0503 1.0872 Frc consts -- 13.6032 10.7658 4.6857 IR Inten -- 1.6003 0.1670 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 3 1 0.05 -0.10 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 4 6 -0.14 0.35 -0.13 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 8 6 0.12 0.15 0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 9 1 0.11 -0.13 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 10 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.01 0.06 0.26 0.39 14 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 16 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6891 2711.7262 2735.7834 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4527 10.0159 86.9489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 10 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 -0.02 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0789 2758.4379 2762.5886 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8896 90.7946 28.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.01 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.03 0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 0.03 0.28 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7519 2771.6661 2774.1371 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0517 24.7685 140.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.18 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 10 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 -0.11 -0.13 0.13 -0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.17 0.04 -0.11 0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25089 466.77823 734.89586 X 0.99964 -0.00069 0.02684 Y 0.00069 1.00000 0.00005 Z -0.02684 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18556 0.11786 Rotational constants (GHZ): 4.39912 3.86638 2.45578 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09366 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.57 288.52 391.75 510.85 585.33 (Kelvin) 672.43 852.36 952.48 1025.77 1146.40 1241.90 1291.95 1329.72 1333.77 1373.62 1400.68 1490.04 1507.62 1571.55 1572.13 1629.29 1692.65 1795.40 1867.67 1879.25 1905.18 1911.05 1998.09 2077.69 2310.72 2316.27 3891.39 3897.19 3901.56 3936.18 3959.62 3968.77 3974.74 3976.42 3987.80 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 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 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129115D-45 -45.889023 -105.663380 Total V=0 0.357248D+14 13.552970 31.206866 Vib (Bot) 0.328958D-58 -58.482860 -134.661761 Vib (Bot) 1 0.140078D+01 0.146369 0.337026 Vib (Bot) 2 0.994144D+00 -0.002551 -0.005874 Vib (Bot) 3 0.708965D+00 -0.149375 -0.343949 Vib (Bot) 4 0.517917D+00 -0.285740 -0.657940 Vib (Bot) 5 0.435919D+00 -0.360594 -0.830298 Vib (Bot) 6 0.361705D+00 -0.441645 -1.016926 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370362 Vib (V=0) 0.910192D+01 0.959133 2.208486 Vib (V=0) 1 0.198734D+01 0.298272 0.686796 Vib (V=0) 2 0.161280D+01 0.207580 0.477971 Vib (V=0) 3 0.136754D+01 0.135941 0.313016 Vib (V=0) 4 0.121989D+01 0.086320 0.198759 Vib (V=0) 5 0.116334D+01 0.065708 0.151299 Vib (V=0) 6 0.111711D+01 0.048098 0.110749 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134289D+06 5.128039 11.807747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018033 0.000031380 0.000032968 2 1 -0.000018117 0.000000408 -0.000005998 3 1 -0.000001254 -0.000000890 -0.000001007 4 6 0.000025140 -0.000042936 -0.000034105 5 1 -0.000002998 -0.000001388 -0.000003888 6 6 0.000045175 0.000032066 -0.000021615 7 1 -0.000000052 0.000000873 -0.000002125 8 6 -0.000042532 -0.000011884 0.000022046 9 1 -0.000007020 0.000001963 -0.000009627 10 1 0.000003033 0.000001251 -0.000002479 11 6 0.000003223 0.000058137 -0.000009237 12 1 0.000006130 -0.000008611 0.000009672 13 1 0.000012373 0.000003181 0.000007502 14 6 -0.000011170 -0.000058716 0.000011220 15 1 0.000007371 -0.000007026 0.000003668 16 1 -0.000001269 0.000002192 0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058716 RMS 0.000020565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054339 RMS 0.000009836 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 --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10821 0.10938 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54373 Eigenvalues --- 0.55816 0.63938 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.56901 0.51749 0.21224 0.19263 -0.17153 A6 R8 D3 R17 R10 1 0.16755 0.15592 -0.15366 -0.15365 -0.13782 Angle between quadratic step and forces= 73.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015775 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05141 R2 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60733 0.00005 0.00000 0.00005 0.00005 2.60738 R4 3.99574 0.00000 0.00000 0.00052 0.00052 3.99626 R5 4.40871 0.00000 0.00000 -0.00032 -0.00032 4.40839 R6 4.30070 -0.00001 0.00000 -0.00083 -0.00083 4.29987 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66664 -0.00001 0.00000 -0.00004 -0.00004 2.66661 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60728 0.00005 0.00000 0.00010 0.00010 2.60738 R11 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99670 -0.00001 0.00000 -0.00043 -0.00043 3.99626 R14 4.40900 -0.00001 0.00000 -0.00061 -0.00061 4.40838 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04725 0.00000 0.00000 -0.00005 -0.00005 2.04720 R17 2.61106 0.00005 0.00000 0.00008 0.00008 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A2 2.12508 0.00000 0.00000 0.00013 0.00013 2.12521 A3 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78128 0.00000 0.00000 0.00007 0.00007 1.78134 A5 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A6 1.41946 0.00000 0.00000 0.00048 0.00048 1.41994 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A14 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A15 1.74375 0.00001 0.00000 0.00026 0.00026 1.74401 A16 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A17 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A18 1.56416 0.00000 0.00000 -0.00015 -0.00015 1.56401 A19 1.57245 -0.00001 0.00000 -0.00036 -0.00036 1.57209 A20 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A21 2.04332 -0.00001 0.00000 -0.00035 -0.00035 2.04296 A22 1.72102 0.00000 0.00000 0.00010 0.00010 1.72113 A23 1.99308 0.00000 0.00000 0.00016 0.00016 1.99325 A24 2.11026 -0.00001 0.00000 -0.00013 -0.00013 2.11013 A25 2.10559 0.00001 0.00000 0.00015 0.00015 2.10574 A26 1.91798 -0.00001 0.00000 -0.00008 -0.00008 1.91790 A27 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A28 1.56381 0.00001 0.00000 0.00020 0.00020 1.56401 A29 1.72124 -0.00001 0.00000 -0.00011 -0.00011 1.72113 A30 2.04295 0.00000 0.00000 0.00001 0.00001 2.04296 A31 1.28222 0.00000 0.00000 0.00013 0.00013 1.28235 A32 2.10568 0.00001 0.00000 0.00006 0.00006 2.10574 A33 2.11023 0.00000 0.00000 -0.00010 -0.00010 2.11013 A34 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 1.38498 0.00000 0.00000 -0.00005 -0.00005 1.38493 D2 -2.14255 0.00000 0.00000 0.00041 0.00041 -2.14214 D3 -2.73911 0.00000 0.00000 -0.00043 -0.00043 -2.73953 D4 0.58472 -0.00001 0.00000 -0.00047 -0.00047 0.58425 D5 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D6 -2.97163 0.00000 0.00000 0.00004 0.00004 -2.97159 D7 1.91861 0.00000 0.00000 0.00010 0.00010 1.91871 D8 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D9 -1.04944 0.00000 0.00000 -0.00027 -0.00027 -1.04971 D10 0.94364 0.00000 0.00000 -0.00010 -0.00010 0.94354 D11 3.08793 0.00000 0.00000 -0.00008 -0.00008 3.08785 D12 3.05471 0.00000 0.00000 -0.00027 -0.00027 3.05445 D13 -1.23539 0.00000 0.00000 -0.00010 -0.00010 -1.23549 D14 0.90890 0.00000 0.00000 -0.00008 -0.00008 0.90882 D15 -2.15280 0.00000 0.00000 -0.00024 -0.00024 -2.15304 D16 2.96244 0.00000 0.00000 0.00017 0.00017 2.96261 D17 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D18 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D19 -2.96284 0.00000 0.00000 0.00022 0.00022 -2.96261 D20 -0.58418 0.00000 0.00000 -0.00007 -0.00007 -0.58425 D21 2.97151 0.00000 0.00000 0.00009 0.00009 2.97159 D22 1.04074 0.00000 0.00000 -0.00005 -0.00005 1.04069 D23 2.73951 0.00000 0.00000 0.00002 0.00002 2.73953 D24 0.01201 0.00000 0.00000 0.00018 0.00018 0.01219 D25 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D26 -0.90884 0.00000 0.00000 0.00002 0.00002 -0.90882 D27 1.23545 0.00000 0.00000 0.00005 0.00005 1.23549 D28 -3.05451 0.00000 0.00000 0.00006 0.00006 -3.05445 D29 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D30 -0.94359 0.00000 0.00000 0.00005 0.00005 -0.94354 D31 1.04965 0.00000 0.00000 0.00006 0.00006 1.04971 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D33 0.45670 0.00000 0.00000 0.00008 0.00008 0.45678 D34 -1.78858 0.00000 0.00000 0.00012 0.00012 -1.78847 D35 1.78026 0.00000 0.00000 0.00017 0.00017 1.78043 D36 -0.45675 0.00000 0.00000 -0.00003 -0.00003 -0.45678 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -2.24531 0.00000 0.00000 0.00006 0.00006 -2.24525 D39 1.32353 0.00000 0.00000 0.00012 0.00012 1.32365 D40 -1.78066 0.00000 0.00000 0.00023 0.00023 -1.78043 D41 -1.32393 0.00000 0.00000 0.00028 0.00028 -1.32365 D42 2.71397 0.00001 0.00000 0.00032 0.00032 2.71429 D43 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D44 1.78878 -0.00001 0.00000 -0.00031 -0.00031 1.78847 D45 2.24550 0.00000 0.00000 -0.00026 -0.00026 2.24525 D46 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D47 -2.71412 0.00000 0.00000 -0.00017 -0.00017 -2.71429 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.919154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,11) 2.333 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2758 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.115 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3643 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7582 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9581 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0596 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9297 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3293 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1424 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7109 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3422 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3404 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7148 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7665 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9638 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9098 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3634 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0635 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6195 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0946 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8836 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0736 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6075 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1953 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9087 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6416 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8922 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0768 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.5997 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6195 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0526 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4659 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6465 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2038 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3537 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.7589 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9392 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.5017 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.703 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.262 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9284 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6306 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -60.1286 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 54.0666 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9255 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 175.022 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -70.7827 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0762 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) -123.3465 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7356 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0149 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0075 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.758 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4711 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2548 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6302 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9623 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6883 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9363 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0728 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.7858 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -175.0104 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9221 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -54.0635 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 60.1403 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0015 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.167 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -102.4783 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 102.0013 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.17 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0016 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) -128.6468 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) 75.8327 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.0242 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -75.8558 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.499 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0215 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.4895 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 128.6579 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0127 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|CC5115|08-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.4904751175,1.3803347761,0.4990073605|H,0.1666 111142,1.035052479,1.4759197003|H,0.4503436851,2.4559186487,0.38906772 03|C,1.3059379329,0.6142901032,-0.3083848116|H,1.9140361591,1.08790439 31,-1.0786310405|C,1.2069506081,-0.7933551001,-0.3043506238|H,1.742387 5504,-1.3517638082,-1.0717320128|C,0.2928881147,-1.4332042476,0.507247 0231|H,0.0206941749,-1.0403684253,1.4819514623|H,0.1024513543,-2.49315 94893,0.4034109886|C,-1.4040090771,0.7905762603,-0.2317715292|H,-1.878 3398049,1.3837671605,0.5399767588|H,-1.2178088826,1.328321533,-1.15362 96725|C,-1.50098022,-0.5877263572,-0.2277772914|H,-1.3920947576,-1.151 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12,0.00004253,0.00001188,-0.00002205,0.00000702,-0.00000196,0.00000963 ,-0.00000303,-0.00000125,0.00000248,-0.00000322,-0.00005814,0.00000924 ,-0.00000613,0.00000861,-0.00000967,-0.00001237,-0.00000318,-0.0000075 0,0.00001117,0.00005872,-0.00001122,-0.00000737,0.00000703,-0.00000367 ,0.00000127,-0.00000219,-0.00000300|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:59:54 2018.