Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8700. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_2_optTS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.91489 0.35783 0. H -2.19502 0.80804 0.94806 H -2.21548 -0.67862 -0.08684 C -0.94873 0.88921 -0.8039 H -0.47562 0.28692 -1.57896 C -0.68688 2.29665 -0.81173 H -0.02998 2.67886 -1.59325 C -1.38632 3.14883 -0.0121 H -1.82934 2.84256 0.92934 H -1.31036 4.22227 -0.11976 C -3.62495 1.37419 -0.77165 H -3.52784 0.78476 -1.67631 H -4.20633 0.89594 0.00756 C -3.40458 2.71997 -0.77546 H -3.77197 3.36236 0.01367 H -3.10371 3.24461 -1.67319 Add virtual bond connecting atoms C11 and C1 Dist= 4.03D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H9 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3646 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1337 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2221 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4316 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3619 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.2096 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3637 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.277 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3684 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.9249 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.474 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.7993 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.7245 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 83.1319 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.7448 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.0343 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.3943 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 117.3111 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1989 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.7314 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 122.8682 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.7717 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 98.3627 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.2896 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 82.6121 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 102.908 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 86.157 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 88.3386 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 87.6906 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.9725 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.0933 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.315 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.6232 calculate D2E/DX2 analytically ! ! A27 A(2,13,11) 80.5702 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.8558 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 86.7145 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 86.4626 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.9428 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.705 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.3021 calculate D2E/DX2 analytically ! ! A34 A(9,15,14) 82.185 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -77.3241 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 121.6601 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) 23.353 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 161.4436 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -29.238 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 1.954 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 171.2724 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -108.4211 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 60.8974 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -168.0789 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -53.8805 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 69.054 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -55.3268 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 58.8715 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -178.194 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 69.91 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -175.8916 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -52.9571 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -52.0203 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.6596 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 0.432 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 0.0044 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 170.096 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 27.3386 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.1291 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,14) -59.2357 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -162.9071 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -0.3747 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,14) 110.5186 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,15) -117.8717 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,15) 78.2588 calculate D2E/DX2 analytically ! ! D32 D(14,8,9,15) -22.6605 calculate D2E/DX2 analytically ! ! D33 D(6,8,14,11) 51.2657 calculate D2E/DX2 analytically ! ! D34 D(6,8,14,15) 174.1339 calculate D2E/DX2 analytically ! ! D35 D(6,8,14,16) -71.2484 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) -71.0154 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) 51.8529 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) 166.4706 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) 176.6938 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) -60.438 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) 54.1797 calculate D2E/DX2 analytically ! ! D42 D(8,9,15,14) 51.6519 calculate D2E/DX2 analytically ! ! D43 D(1,11,13,2) 23.4987 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,2) 110.643 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,2) -88.626 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,8) 0.8564 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) -97.9645 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) 99.2499 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) -99.804 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 161.3751 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -1.4106 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) 100.8439 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 2.023 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -160.7626 calculate D2E/DX2 analytically ! ! D55 D(8,14,15,9) -22.7311 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,9) 88.6845 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,9) -107.3527 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914894 0.357834 0.000000 2 1 0 -2.195020 0.808037 0.948058 3 1 0 -2.215481 -0.678615 -0.086844 4 6 0 -0.948726 0.889212 -0.803901 5 1 0 -0.475618 0.286917 -1.578963 6 6 0 -0.686884 2.296655 -0.811732 7 1 0 -0.029979 2.678858 -1.593247 8 6 0 -1.386324 3.148835 -0.012100 9 1 0 -1.829345 2.842557 0.929335 10 1 0 -1.310356 4.222269 -0.119756 11 6 0 -3.624954 1.374192 -0.771646 12 1 0 -3.527837 0.784762 -1.676313 13 1 0 -4.206331 0.895943 0.007564 14 6 0 -3.404579 2.719972 -0.775462 15 1 0 -3.771969 3.362365 0.013666 16 1 0 -3.103712 3.244613 -1.673194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086263 0.000000 3 H 1.082645 1.811512 0.000000 4 C 1.364588 2.151557 2.139374 0.000000 5 H 2.137678 3.100604 2.487126 1.089638 0.000000 6 C 2.434326 2.754509 3.422616 1.431614 2.161556 7 H 3.387992 3.826958 4.279988 2.161017 2.433142 8 C 2.840637 2.656168 3.916945 2.433996 3.387480 9 H 2.654210 2.067206 3.685156 2.755931 3.828241 10 H 3.913268 3.685083 4.983874 3.421710 4.279377 11 C 2.133712 2.307081 2.582554 2.720008 3.428155 12 H 2.365138 2.943513 2.527877 2.724670 3.094086 13 H 2.353785 2.222077 2.540006 3.357158 4.099537 14 C 2.898310 2.844125 3.665862 3.063283 3.891553 15 H 3.532155 3.143954 4.331544 3.841302 4.781295 16 H 3.542084 3.692369 4.324023 3.308708 3.957742 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 C 1.361925 2.135551 0.000000 9 H 2.152798 3.102891 1.084608 0.000000 10 H 2.139051 2.488505 1.081490 1.809295 0.000000 11 C 3.079740 3.911653 2.955966 2.876394 3.727448 12 H 3.332317 3.978632 3.597850 3.729450 4.376819 13 H 3.875532 4.814904 3.609480 3.207652 4.412179 14 C 2.750705 3.472519 2.200000 2.324376 2.659439 15 H 3.366715 4.129387 2.395321 2.209624 2.610895 16 H 2.735288 3.126388 2.391198 2.925546 2.566146 11 12 13 14 15 11 C 0.000000 12 H 1.084104 0.000000 13 H 1.083462 1.818834 0.000000 14 C 1.363709 2.138168 2.140798 0.000000 15 H 2.142699 3.091871 2.504385 1.081835 0.000000 16 H 2.140784 2.496149 3.091434 1.082447 1.818222 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 -0.138668 1.450164 0.519103 2 1 0 0.141458 0.999961 1.467161 3 1 0 0.161918 2.486613 0.432259 4 6 0 -1.104836 0.918785 -0.284798 5 1 0 -1.577944 1.521080 -1.059860 6 6 0 -1.366677 -0.488658 -0.292629 7 1 0 -2.023581 -0.870862 -1.074144 8 6 0 -0.667236 -1.340838 0.507003 9 1 0 -0.224215 -1.034559 1.448438 10 1 0 -0.743203 -2.414272 0.399347 11 6 0 1.571392 0.433807 -0.252543 12 1 0 1.474275 1.023237 -1.157210 13 1 0 2.152769 0.912057 0.526667 14 6 0 1.351019 -0.911973 -0.256359 15 1 0 1.718409 -1.554366 0.532769 16 1 0 1.050152 -1.436614 -1.154091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705348 3.8142824 2.4277247 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.262045156212 2.740412517735 0.980962586921 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 0.267316941373 1.889652563460 2.772532565013 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 0.305980399185 4.699017729039 0.816851210637 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 -2.087837277997 1.736252176343 -0.538190141032 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 -2.981882732156 2.874424068328 -2.002845057038 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 -2.582644838230 -0.923430033822 -0.552988586378 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 -3.824014810605 -1.645690015735 -2.029837905120 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 -1.260893514369 -2.533815801236 0.958096900713 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 -0.423705612384 -1.955033596589 2.737151222627 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 -1.404450620080 -4.562312196844 0.754656544151 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 2.969501438180 0.819776808266 -0.477237024615 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 2.785976021736 1.933637937188 -2.186809896075 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 4.068144031210 1.723537313117 0.995256475390 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 2.553055059062 -1.723379157205 -0.484448219538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.247322506014 -2.937325446145 1.006787584253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.984499613112 -2.714807416308 -2.180915840266 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 143.8756168421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111079545163 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0053 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=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.11D-04 Max=5.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.91D-05 Max=8.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.58D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.93D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.09D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05934 -0.95612 -0.93131 -0.80533 -0.75238 Alpha occ. eigenvalues -- -0.65883 -0.62041 -0.58887 -0.53453 -0.51444 Alpha occ. eigenvalues -- -0.50535 -0.46113 -0.45782 -0.43961 -0.42883 Alpha occ. eigenvalues -- -0.33471 -0.32749 Alpha virt. eigenvalues -- 0.01619 0.03564 0.09493 0.17951 0.19495 Alpha virt. eigenvalues -- 0.20994 0.21382 0.21666 0.21948 0.22285 Alpha virt. eigenvalues -- 0.22868 0.23631 0.23674 0.23919 0.24569 Alpha virt. eigenvalues -- 0.24592 0.24916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05934 -0.95612 -0.93131 -0.80533 -0.75238 1 1 C 1S 0.35696 -0.06454 0.47443 0.35976 -0.04146 2 1PX -0.05674 0.11754 -0.06452 0.08294 0.16356 3 1PY -0.08982 0.02064 0.01710 0.07198 -0.00191 4 1PZ -0.06090 0.03390 -0.06466 0.12476 0.05195 5 2 H 1S 0.16550 0.00407 0.17126 0.23417 0.03563 6 3 H 1S 0.12420 -0.00382 0.22391 0.21415 0.01030 7 4 C 1S 0.41867 -0.27718 0.31331 -0.28073 -0.17418 8 1PX 0.07835 0.03252 0.11771 0.18233 -0.00828 9 1PY -0.07554 0.07223 0.18311 0.16929 -0.11798 10 1PZ 0.06201 -0.00982 0.06943 0.18150 -0.01532 11 5 H 1S 0.13857 -0.11138 0.14330 -0.19292 -0.10938 12 6 C 1S 0.41502 -0.32171 -0.27747 -0.27203 0.18396 13 1PX 0.09789 -0.00386 -0.04516 0.10839 -0.04315 14 1PY 0.04485 -0.04577 0.22177 -0.23149 -0.10687 15 1PZ 0.06193 -0.02089 -0.06674 0.18068 -0.00051 16 7 H 1S 0.13706 -0.13130 -0.12771 -0.18829 0.12145 17 8 C 1S 0.34583 -0.14092 -0.46348 0.36627 0.02645 18 1PX -0.02193 0.10395 0.04985 0.04879 -0.15138 19 1PY 0.10582 -0.06234 -0.00303 -0.09680 0.05131 20 1PZ -0.05904 0.04552 0.06114 0.12004 -0.06427 21 9 H 1S 0.16119 -0.02344 -0.17266 0.23513 -0.05348 22 10 H 1S 0.11868 -0.03981 -0.22067 0.21648 -0.01346 23 11 C 1S 0.28183 0.51599 0.06620 -0.11207 0.40820 24 1PX -0.05577 0.01402 -0.02019 -0.03555 0.07850 25 1PY -0.05460 -0.14716 0.09834 0.09476 0.27460 26 1PZ 0.01302 -0.00306 0.01167 0.06124 -0.00140 27 12 H 1S 0.12154 0.19933 0.06130 -0.04900 0.27330 28 13 H 1S 0.11627 0.21305 0.05765 -0.00570 0.29099 29 14 C 1S 0.27548 0.49875 -0.15216 -0.13151 -0.40741 30 1PX -0.03264 0.06440 0.03514 -0.06050 0.02290 31 1PY 0.07338 0.14658 0.06067 -0.06520 0.28559 32 1PZ 0.01251 -0.00315 -0.00814 0.05820 -0.00176 33 15 H 1S 0.11320 0.20055 -0.09264 -0.01844 -0.29200 34 16 H 1S 0.11837 0.18684 -0.09477 -0.05972 -0.27335 6 7 8 9 10 O O O O O Eigenvalues -- -0.65883 -0.62041 -0.58887 -0.53453 -0.51444 1 1 C 1S -0.24109 0.06532 -0.01240 -0.00408 0.04135 2 1PX -0.17083 0.04258 0.09983 0.25768 -0.00411 3 1PY -0.08359 0.35194 0.08301 0.00444 -0.02451 4 1PZ -0.25758 -0.14942 0.15102 0.29034 0.17803 5 2 H 1S -0.24653 -0.14874 0.09922 0.22881 0.14012 6 3 H 1S -0.18675 0.26752 0.05935 0.04332 -0.01349 7 4 C 1S 0.27872 -0.00615 0.02955 -0.02028 -0.00685 8 1PX -0.03906 -0.06684 -0.20650 -0.21715 -0.11062 9 1PY 0.17391 0.31923 0.00296 -0.24883 0.04234 10 1PZ -0.12311 -0.22542 -0.14393 -0.17879 -0.02824 11 5 H 1S 0.25933 0.23563 0.14631 0.05356 0.06602 12 6 C 1S -0.27779 0.00123 0.02075 -0.01474 -0.02610 13 1PX 0.09722 -0.17898 -0.18667 -0.11198 -0.16669 14 1PY 0.13956 -0.27458 0.07687 0.31012 0.00638 15 1PZ 0.11694 -0.23338 -0.13865 -0.17580 -0.09955 16 7 H 1S -0.25291 0.24317 0.13622 0.05730 0.11237 17 8 C 1S 0.24324 0.05739 -0.00499 -0.00470 0.02355 18 1PX 0.13119 -0.08605 0.06509 0.24138 0.00181 19 1PY -0.15331 -0.33514 -0.11825 -0.08747 -0.14380 20 1PZ 0.24686 -0.16093 0.15227 0.29387 0.13795 21 9 H 1S 0.24021 -0.15425 0.10423 0.23526 0.07576 22 10 H 1S 0.19547 0.25916 0.06455 0.03413 0.10148 23 11 C 1S 0.14757 0.00596 -0.00313 -0.02326 0.01732 24 1PX 0.04294 0.01474 0.19961 -0.08434 -0.18814 25 1PY 0.09084 0.07687 0.01257 0.22538 -0.52700 26 1PZ -0.05589 -0.13610 0.43089 -0.21142 -0.03442 27 12 H 1S 0.13073 0.11125 -0.24239 0.20003 -0.17320 28 13 H 1S 0.07419 -0.03066 0.28230 -0.06305 -0.25136 29 14 C 1S -0.14471 0.02177 -0.00434 -0.02365 0.01160 30 1PX -0.00846 -0.00937 0.18167 -0.15465 -0.00414 31 1PY 0.10277 -0.08689 -0.07641 -0.18477 0.55997 32 1PZ 0.03452 -0.13786 0.43049 -0.21728 -0.04897 33 15 H 1S -0.08291 -0.02137 0.28038 -0.06546 -0.26177 34 16 H 1S -0.11893 0.12174 -0.24254 0.20382 -0.16476 11 12 13 14 15 O O O O O Eigenvalues -- -0.50535 -0.46113 -0.45782 -0.43961 -0.42883 1 1 C 1S -0.04524 -0.04609 -0.00413 0.00737 0.00373 2 1PX 0.16589 0.05918 0.32834 0.00216 -0.09622 3 1PY 0.46437 -0.06154 -0.03996 0.33600 0.07898 4 1PZ -0.06063 0.33860 -0.19092 -0.05785 -0.21311 5 2 H 1S -0.15156 0.22904 -0.04694 -0.17564 -0.17133 6 3 H 1S 0.34364 -0.08191 0.05223 0.27607 0.05602 7 4 C 1S -0.05986 0.07675 -0.01345 0.04826 -0.02111 8 1PX -0.17336 -0.27828 0.23766 -0.08557 0.12737 9 1PY 0.05104 0.09284 -0.18035 -0.40289 -0.00269 10 1PZ -0.21910 -0.15935 -0.31821 0.18042 0.12662 11 5 H 1S 0.15826 0.27557 0.00887 -0.23515 -0.14131 12 6 C 1S 0.05497 -0.06735 -0.03328 0.05027 0.01996 13 1PX 0.12430 0.19222 0.36691 0.05655 -0.12117 14 1PY -0.02349 -0.03342 0.07607 0.40668 0.01805 15 1PZ 0.21094 0.25305 -0.23743 0.16851 -0.13325 16 7 H 1S -0.12960 -0.26983 -0.08459 -0.22056 0.15394 17 8 C 1S 0.05597 0.04491 0.00878 0.00650 -0.00373 18 1PX 0.00016 -0.17239 0.26635 -0.09923 0.12122 19 1PY 0.47738 -0.01249 -0.07550 -0.30916 0.05590 20 1PZ 0.12139 -0.26701 -0.27769 -0.05035 0.21406 21 9 H 1S 0.18538 -0.20956 -0.10795 -0.16332 0.17700 22 10 H 1S -0.33217 0.06676 0.07187 0.26862 -0.07200 23 11 C 1S -0.01471 -0.00041 -0.01724 0.00279 0.00261 24 1PX -0.02604 0.15367 -0.29626 0.13857 0.16529 25 1PY -0.09533 -0.01844 -0.00113 -0.10386 -0.02670 26 1PZ -0.04352 0.21459 0.23069 -0.02887 0.38943 27 12 H 1S -0.00934 -0.16839 -0.12292 -0.03485 -0.28926 28 13 H 1S -0.06929 0.19095 0.00248 0.00420 0.29547 29 14 C 1S 0.02019 0.00592 -0.01659 0.00753 -0.00291 30 1PX -0.00092 -0.05171 -0.30187 0.15615 -0.16336 31 1PY 0.09515 -0.00597 0.09693 0.05404 0.03183 32 1PZ 0.02951 -0.28293 0.14243 -0.04203 -0.38712 33 15 H 1S -0.01697 -0.18283 -0.05157 -0.00797 -0.29488 34 16 H 1S -0.05098 0.20362 -0.05325 -0.02372 0.28580 16 17 18 19 20 O O V V V Eigenvalues -- -0.33471 -0.32749 0.01619 0.03564 0.09493 1 1 C 1S -0.00030 0.07397 0.06497 0.02370 -0.04418 2 1PX -0.25515 0.34483 0.44229 0.00360 -0.33530 3 1PY 0.11110 -0.20231 -0.20724 -0.01583 0.15230 4 1PZ 0.20673 -0.18039 -0.29526 0.00144 0.19557 5 2 H 1S 0.05813 0.07430 -0.02418 0.06317 0.01398 6 3 H 1S 0.01634 -0.03270 -0.00862 0.00292 -0.01957 7 4 C 1S -0.00485 -0.00531 0.00710 -0.01627 -0.05363 8 1PX 0.05186 0.38379 -0.29235 0.27453 0.31545 9 1PY 0.00850 -0.10579 0.10278 -0.04754 -0.05945 10 1PZ 0.00045 -0.37485 0.26243 -0.22397 -0.29948 11 5 H 1S -0.02378 0.03967 0.02617 0.01324 0.00233 12 6 C 1S -0.00425 -0.00341 0.00404 0.01701 0.05179 13 1PX 0.39807 0.03854 -0.23160 -0.35261 -0.31236 14 1PY -0.03943 -0.02179 -0.00580 0.05236 0.05692 15 1PZ -0.37656 0.00448 0.19790 0.29111 0.29143 16 7 H 1S 0.04253 -0.02413 0.02846 -0.00428 -0.00511 17 8 C 1S 0.06549 0.00186 0.06200 -0.00553 0.03534 18 1PX 0.41472 -0.27828 0.48030 0.14341 0.34130 19 1PY 0.07349 -0.01428 0.04359 -0.00112 0.02440 20 1PZ -0.19346 0.20809 -0.28990 -0.09698 -0.18332 21 9 H 1S 0.07301 0.05306 -0.00331 -0.06222 -0.01388 22 10 H 1S -0.03779 0.01233 -0.00560 0.00126 0.01897 23 11 C 1S -0.02411 -0.07672 -0.02406 -0.06392 0.05234 24 1PX 0.45435 0.22767 0.06847 0.51314 -0.34019 25 1PY -0.11979 -0.12332 -0.03423 -0.14965 0.10296 26 1PZ -0.20268 -0.07799 -0.03407 -0.21435 0.14807 27 12 H 1S 0.03213 -0.06702 -0.04182 0.02407 0.00227 28 13 H 1S 0.01766 -0.04031 -0.05085 0.03420 0.00420 29 14 C 1S -0.06987 -0.02021 -0.03916 0.04462 -0.04293 30 1PX 0.24874 0.48779 0.25189 -0.49009 0.33869 31 1PY 0.04423 -0.04002 -0.00306 0.03264 -0.01547 32 1PZ -0.06855 -0.20611 -0.10268 0.19371 -0.13869 33 15 H 1S -0.03621 0.01511 -0.03422 -0.04086 -0.00132 34 16 H 1S -0.06931 0.02613 -0.03039 -0.03189 0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.17951 0.19495 0.20994 0.21382 0.21666 1 1 C 1S -0.02086 -0.11517 -0.02591 0.04065 0.15236 2 1PX 0.13938 0.21428 0.02245 0.01380 -0.20423 3 1PY 0.18223 0.00505 0.04687 0.01696 -0.40027 4 1PZ 0.00920 0.31782 -0.01273 0.02719 0.02198 5 2 H 1S 0.08139 -0.24749 0.04006 -0.04329 -0.24849 6 3 H 1S -0.24733 0.06615 -0.03254 -0.04675 0.31007 7 4 C 1S -0.18936 0.04369 0.03350 -0.00171 -0.26323 8 1PX 0.14038 0.28522 0.01196 0.01741 -0.13514 9 1PY 0.56362 -0.01896 0.02108 -0.02107 -0.11840 10 1PZ 0.03784 0.29517 0.01008 0.00649 -0.10889 11 5 H 1S -0.08891 0.33847 -0.02234 0.02850 0.12861 12 6 C 1S 0.19367 0.02878 0.03116 0.01777 -0.22456 13 1PX 0.07935 0.26131 0.00199 -0.01793 -0.06148 14 1PY 0.57287 -0.09504 -0.02225 -0.02340 0.16796 15 1PZ -0.02530 0.29364 0.00760 -0.00089 -0.09303 16 7 H 1S 0.09322 0.34022 -0.02246 -0.03600 0.12200 17 8 C 1S 0.01929 -0.10986 -0.02539 -0.04233 0.13423 18 1PX -0.06052 0.19248 0.00114 -0.00517 -0.03276 19 1PY 0.21123 -0.08749 -0.04915 -0.01246 0.42459 20 1PZ 0.00115 0.30300 -0.01710 -0.02508 0.04342 21 9 H 1S -0.08520 -0.23706 0.04208 0.05418 -0.24966 22 10 H 1S 0.24266 0.05702 -0.03069 0.01576 0.30955 23 11 C 1S -0.00558 0.00629 -0.02693 -0.13717 0.01326 24 1PX 0.00215 -0.00765 -0.17492 0.16921 0.00330 25 1PY 0.01083 0.00480 0.01031 0.60032 0.03907 26 1PZ 0.00005 -0.00610 -0.40622 -0.01576 -0.05646 27 12 H 1S -0.00073 -0.01238 -0.37225 -0.20920 -0.08140 28 13 H 1S -0.00698 0.00464 0.41923 -0.22094 0.02773 29 14 C 1S 0.00701 0.00698 -0.02286 0.14979 0.02399 30 1PX 0.00218 -0.00710 -0.15611 0.03876 -0.00771 31 1PY 0.01006 -0.00492 0.05103 0.61312 0.00545 32 1PZ 0.00149 -0.00551 -0.39023 0.02061 -0.05032 33 15 H 1S 0.00378 0.00336 0.40488 0.20363 0.03946 34 16 H 1S 0.00091 -0.01450 -0.35906 0.20197 -0.06409 26 27 28 29 30 V V V V V Eigenvalues -- 0.21948 0.22285 0.22868 0.23631 0.23674 1 1 C 1S -0.19267 -0.16824 0.42322 -0.02662 0.18449 2 1PX 0.24644 0.00714 0.07215 -0.02916 0.09189 3 1PY 0.00099 0.13769 0.13083 -0.06738 0.34726 4 1PZ 0.34912 -0.12978 0.13686 0.02020 -0.02625 5 2 H 1S -0.22373 0.30550 -0.32726 -0.00712 -0.00400 6 3 H 1S 0.11904 -0.01451 -0.40077 0.09727 -0.42187 7 4 C 1S 0.32397 0.34677 0.00423 0.03100 0.10338 8 1PX 0.24852 -0.12092 -0.08455 -0.04023 0.01885 9 1PY 0.03176 -0.02250 -0.04048 0.07944 -0.27980 10 1PZ 0.17931 -0.15518 -0.10202 -0.08660 0.09597 11 5 H 1S -0.04686 -0.40455 -0.07264 -0.12477 0.12832 12 6 C 1S -0.33431 -0.36312 -0.03665 -0.02378 -0.14733 13 1PX -0.23565 0.11022 -0.06221 0.06927 -0.09798 14 1PY 0.12962 -0.05704 0.03592 0.05238 -0.22594 15 1PZ -0.20102 0.16277 -0.08775 0.08937 -0.07582 16 7 H 1S 0.03260 0.42558 -0.04439 0.12091 -0.06764 17 8 C 1S 0.20537 0.14908 0.39902 0.00790 -0.21829 18 1PX -0.23318 0.03754 0.03348 -0.00026 0.00886 19 1PY 0.13111 0.14490 -0.10430 -0.07274 0.37171 20 1PZ -0.34891 0.11204 0.13334 -0.02200 -0.01064 21 9 H 1S 0.20806 -0.28346 -0.32848 0.02047 0.05787 22 10 H 1S -0.09405 0.03933 -0.34747 -0.08339 0.45309 23 11 C 1S 0.00154 -0.07936 0.10084 0.49495 0.12414 24 1PX -0.01774 -0.01331 0.02588 0.09581 0.01072 25 1PY -0.00463 0.06905 0.04745 -0.09555 -0.07097 26 1PZ -0.00100 -0.01444 -0.02069 0.06925 0.00205 27 12 H 1S 0.00251 0.01088 -0.09934 -0.24296 -0.04724 28 13 H 1S 0.00651 0.03676 -0.06697 -0.39318 -0.06131 29 14 C 1S -0.00139 0.07582 0.08117 -0.46697 -0.13220 30 1PX 0.01513 0.03271 -0.00327 -0.11592 -0.03107 31 1PY -0.01030 0.06369 -0.07622 -0.08128 -0.05787 32 1PZ 0.00093 0.01622 -0.01374 -0.08247 -0.00321 33 15 H 1S -0.00749 -0.03342 -0.06553 0.37203 0.06813 34 16 H 1S -0.00208 -0.00724 -0.09509 0.20756 0.05398 31 32 33 34 V V V V Eigenvalues -- 0.23919 0.24569 0.24592 0.24916 1 1 C 1S 0.08851 0.06465 0.09416 0.30339 2 1PX -0.11511 0.02762 0.02318 0.00648 3 1PY 0.13716 -0.00908 -0.03132 -0.10405 4 1PZ -0.22689 0.03332 0.04964 0.15778 5 2 H 1S 0.16829 -0.07812 -0.12080 -0.37181 6 3 H 1S -0.16747 -0.04472 -0.03964 -0.09366 7 4 C 1S -0.31388 0.01611 0.00474 0.04463 8 1PX 0.01575 -0.02466 -0.04194 -0.17851 9 1PY -0.23376 0.00230 0.02574 0.08606 10 1PZ 0.11916 -0.01846 -0.04368 -0.25649 11 5 H 1S 0.38707 -0.03363 -0.05329 -0.26581 12 6 C 1S -0.29508 -0.00506 0.00914 -0.04312 13 1PX 0.10347 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0.02310 0.01233 1.09153 4 1PZ 0.03614 0.01996 -0.05163 1.06718 5 2 H 1S 0.55244 0.21851 -0.36942 0.68625 0.84863 6 3 H 1S 0.55258 0.21402 0.78270 -0.08963 -0.00660 7 4 C 1S 0.30631 -0.37342 -0.19535 -0.27780 0.00231 8 1PX 0.39895 0.14547 -0.38064 -0.58526 -0.02864 9 1PY 0.17210 -0.33784 0.06338 -0.07812 -0.00124 10 1PZ 0.26117 -0.67384 -0.01059 0.10068 -0.00152 11 5 H 1S -0.01176 0.01618 0.00276 0.01965 0.08156 12 6 C 1S -0.00300 0.00451 0.01409 -0.00850 -0.01781 13 1PX 0.00399 0.00756 -0.01539 0.00964 0.02449 14 1PY -0.00891 0.02781 0.01574 -0.00240 -0.02598 15 1PZ -0.01469 0.01482 -0.00134 -0.00877 -0.02443 16 7 H 1S 0.03884 -0.05794 -0.01600 -0.01991 0.00785 17 8 C 1S -0.03000 -0.02673 0.02988 0.01161 0.00412 18 1PX -0.04035 -0.20845 0.10519 0.13154 0.00368 19 1PY -0.01900 -0.02133 0.01467 0.01584 0.01583 20 1PZ 0.01454 0.11821 -0.06074 -0.11766 0.00265 21 9 H 1S 0.00383 -0.00340 -0.01528 0.00296 0.04839 22 10 H 1S 0.01205 0.00978 -0.01022 -0.00112 -0.00053 23 11 C 1S 0.00450 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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 0.86241 12 6 C 1S 0.00000 1.10137 13 1PX 0.00000 0.00000 1.01349 14 1PY 0.00000 0.00000 0.00000 0.98100 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04484 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 0.86320 17 8 C 1S 0.00000 1.12352 18 1PX 0.00000 0.00000 1.00165 19 1PY 0.00000 0.00000 0.00000 1.08658 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07095 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 0.84802 22 10 H 1S 0.00000 0.86260 23 11 C 1S 0.00000 0.00000 1.11781 24 1PX 0.00000 0.00000 0.00000 1.02483 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02405 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 1.11613 27 12 H 1S 0.00000 0.85510 28 13 H 1S 0.00000 0.00000 0.86153 29 14 C 1S 0.00000 0.00000 0.00000 1.11856 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02482 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 1.02800 32 1PZ 0.00000 1.11753 33 15 H 1S 0.00000 0.00000 0.86181 34 16 H 1S 0.00000 0.00000 0.00000 0.85459 Gross orbital populations: 1 1 1 C 1S 1.12362 2 1PX 0.98863 3 1PY 1.09153 4 1PZ 1.06718 5 2 H 1S 0.84863 6 3 H 1S 0.86356 7 4 C 1S 1.10192 8 1PX 0.99979 9 1PY 1.00048 10 1PZ 1.05028 11 5 H 1S 0.86241 12 6 C 1S 1.10137 13 1PX 1.01349 14 1PY 0.98100 15 1PZ 1.04484 16 7 H 1S 0.86320 17 8 C 1S 1.12352 18 1PX 1.00165 19 1PY 1.08658 20 1PZ 1.07095 21 9 H 1S 0.84802 22 10 H 1S 0.86260 23 11 C 1S 1.11781 24 1PX 1.02483 25 1PY 1.02405 26 1PZ 1.11613 27 12 H 1S 0.85510 28 13 H 1S 0.86153 29 14 C 1S 1.11856 30 1PX 1.02482 31 1PY 1.02800 32 1PZ 1.11753 33 15 H 1S 0.86181 34 16 H 1S 0.85459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.270959 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848626 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152468 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140701 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 0.863196 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282710 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862598 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282814 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855096 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 0.861531 0.000000 0.000000 0.000000 14 C 0.000000 4.288908 0.000000 0.000000 15 H 0.000000 0.000000 0.861813 0.000000 16 H 0.000000 0.000000 0.000000 0.854587 Mulliken charges: 1 1 C -0.270959 2 H 0.151374 3 H 0.136437 4 C -0.152468 5 H 0.137595 6 C -0.140701 7 H 0.136804 8 C -0.282710 9 H 0.151977 10 H 0.137402 11 C -0.282814 12 H 0.144904 13 H 0.138469 14 C -0.288908 15 H 0.138187 16 H 0.145413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016852 4 C -0.014873 6 C -0.003897 8 C 0.006669 11 C 0.000558 14 C -0.005309 APT charges: 1 1 C -0.270959 2 H 0.151374 3 H 0.136437 4 C -0.152468 5 H 0.137595 6 C -0.140701 7 H 0.136804 8 C -0.282710 9 H 0.151977 10 H 0.137402 11 C -0.282814 12 H 0.144904 13 H 0.138469 14 C -0.288908 15 H 0.138187 16 H 0.145413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016852 4 C -0.014873 6 C -0.003897 8 C 0.006669 11 C 0.000558 14 C -0.005309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3987 Y= -0.0239 Z= 0.1437 Tot= 0.4245 N-N= 1.438756168421D+02 E-N=-2.457472212424D+02 KE=-2.102882856799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059344 -1.075389 2 O -0.956115 -0.973514 3 O -0.931306 -0.943245 4 O -0.805331 -0.817074 5 O -0.752385 -0.778216 6 O -0.658829 -0.681020 7 O -0.620414 -0.612885 8 O -0.588871 -0.586482 9 O -0.534533 -0.501191 10 O -0.514444 -0.491482 11 O -0.505352 -0.504024 12 O -0.461126 -0.479824 13 O -0.457821 -0.450459 14 O -0.439610 -0.447409 15 O -0.428832 -0.458827 16 O -0.334711 -0.359089 17 O -0.327488 -0.354283 18 V 0.016194 -0.262002 19 V 0.035640 -0.252826 20 V 0.094931 -0.219007 21 V 0.179510 -0.173593 22 V 0.194949 -0.197250 23 V 0.209945 -0.237565 24 V 0.213823 -0.156591 25 V 0.216662 -0.201305 26 V 0.219483 -0.168865 27 V 0.222850 -0.244058 28 V 0.228679 -0.244709 29 V 0.236306 -0.238591 30 V 0.236742 -0.195319 31 V 0.239193 -0.204617 32 V 0.245694 -0.210694 33 V 0.245920 -0.217762 34 V 0.249161 -0.209121 Total kinetic energy from orbitals=-2.102882856799D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.571 1.928 57.857 11.013 -2.118 25.562 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 0.014143995 -0.008284130 0.006441283 2 1 -0.000088863 -0.000037607 -0.000077701 3 1 -0.000025480 0.000009024 -0.000022253 4 6 -0.000022772 0.000055215 -0.000006740 5 1 0.000009149 -0.000023534 -0.000017656 6 6 -0.000023829 -0.000081929 -0.000002479 7 1 0.000024691 0.000019595 -0.000021791 8 6 0.013259455 0.002846433 0.005044191 9 1 0.000041197 -0.000056293 0.000038972 10 1 -0.000003964 0.000013441 -0.000025168 11 6 -0.014026976 0.008256609 -0.006433964 12 1 -0.000014520 0.000010771 0.000019799 13 1 0.000025664 0.000022067 0.000075728 14 6 -0.013227507 -0.002776084 -0.004982725 15 1 -0.000069820 0.000021494 -0.000036245 16 1 -0.000000421 0.000004930 0.000006750 ------------------------------------------------------------------- Cartesian Forces: Max 0.014143995 RMS 0.004639964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012838551 RMS 0.001878247 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 --- -0.03546 0.00168 0.00630 0.00721 0.00962 Eigenvalues --- 0.01168 0.01243 0.01688 0.01793 0.01997 Eigenvalues --- 0.02031 0.02438 0.02442 0.02546 0.02854 Eigenvalues --- 0.03143 0.03763 0.03789 0.04064 0.04110 Eigenvalues --- 0.04395 0.04941 0.05573 0.05637 0.08289 Eigenvalues --- 0.10718 0.10937 0.12307 0.22340 0.22434 Eigenvalues --- 0.24385 0.24731 0.26437 0.26921 0.26962 Eigenvalues --- 0.27248 0.27391 0.27738 0.39559 0.58756 Eigenvalues --- 0.59194 0.67432 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D50 D5 1 0.53681 0.51454 -0.17756 0.17622 0.17467 D24 D4 D27 D44 D57 1 -0.16682 0.14824 -0.14103 -0.13716 0.12850 RFO step: Lambda0=6.719419266D-03 Lambda=-2.16612975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.02215354 RMS(Int)= 0.00115162 Iteration 2 RMS(Cart)= 0.00084972 RMS(Int)= 0.00069928 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00069928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05274 -0.00004 0.00000 -0.00024 -0.00003 2.05271 R2 2.04590 0.00000 0.00000 0.00047 0.00047 2.04637 R3 2.57870 0.00047 0.00000 0.02831 0.02847 2.60717 R4 4.03213 0.01284 0.00000 -0.10569 -0.10588 3.92625 R5 4.19912 0.00398 0.00000 0.08777 0.08774 4.28685 R6 2.05912 0.00003 0.00000 -0.00062 -0.00062 2.05850 R7 2.70536 0.00100 0.00000 -0.03761 -0.03731 2.66805 R8 2.06003 0.00004 0.00000 -0.00067 -0.00067 2.05936 R9 2.57366 0.00064 0.00000 0.02864 0.02878 2.60245 R10 2.04961 0.00017 0.00000 0.00044 0.00090 2.05051 R11 2.04372 0.00002 0.00000 0.00062 0.00062 2.04434 R12 4.15740 0.01105 0.00000 -0.15674 -0.15694 4.00045 R13 4.17558 0.00343 0.00000 0.09041 0.09042 4.26600 R14 2.04866 -0.00002 0.00000 0.00036 0.00036 2.04902 R15 2.04745 -0.00027 0.00000 -0.00009 -0.00020 2.04725 R16 2.57704 -0.00101 0.00000 0.03207 0.03177 2.60881 R17 2.04437 -0.00030 0.00000 0.00022 0.00007 2.04444 R18 2.04553 0.00000 0.00000 0.00080 0.00080 2.04633 A1 1.97706 -0.00014 0.00000 -0.00123 -0.00229 1.97477 A2 2.13573 0.00040 0.00000 -0.01198 -0.01400 2.12173 A3 1.48222 -0.00229 0.00000 0.05967 0.06001 1.54223 A4 2.12012 0.00005 0.00000 -0.01261 -0.01303 2.10710 A5 1.77673 -0.00002 0.00000 0.00231 0.00226 1.77899 A6 1.74052 0.00121 0.00000 0.01637 0.01668 1.75720 A7 1.45093 0.00262 0.00000 -0.05255 -0.05226 1.39866 A8 2.10739 -0.00010 0.00000 -0.00946 -0.00928 2.09812 A9 2.11245 0.00021 0.00000 -0.01004 -0.01041 2.10204 A10 2.04892 -0.00007 0.00000 0.01774 0.01790 2.06682 A11 2.04747 -0.00010 0.00000 0.01774 0.01793 2.06540 A12 2.11532 0.00035 0.00000 -0.01047 -0.01088 2.10444 A13 2.10716 -0.00019 0.00000 -0.00937 -0.00922 2.09794 A14 2.14446 0.00014 0.00000 -0.01356 -0.01699 2.12746 A15 2.12532 0.00008 0.00000 -0.01258 -0.01298 2.11233 A16 1.71675 0.00146 0.00000 0.02720 0.02770 1.74445 A17 1.97728 -0.00007 0.00000 0.00169 0.00116 1.97844 A18 1.44185 -0.00193 0.00000 0.07557 0.07620 1.51805 A19 1.79608 -0.00027 0.00000 -0.01650 -0.01671 1.77937 A20 1.50372 0.00219 0.00000 -0.07392 -0.07319 1.43053 A21 1.54180 0.00097 0.00000 0.05096 0.05147 1.59327 A22 1.53049 -0.00146 0.00000 0.03813 0.03841 1.56890 A23 1.91938 -0.00064 0.00000 0.00177 0.00160 1.92098 A24 1.99130 0.00007 0.00000 0.00048 -0.00196 1.98934 A25 2.11735 -0.00055 0.00000 -0.01634 -0.01773 2.09962 A26 2.12272 0.00088 0.00000 -0.01412 -0.01479 2.10793 A27 1.40622 0.00182 0.00000 -0.03000 -0.03034 1.37588 A28 1.91734 -0.00048 0.00000 -0.00045 -0.00070 1.91664 A29 1.51345 -0.00133 0.00000 0.04332 0.04354 1.55699 A30 1.50906 0.00091 0.00000 0.05984 0.06056 1.56962 A31 2.12830 0.00080 0.00000 -0.01445 -0.01513 2.11318 A32 2.12415 -0.00059 0.00000 -0.01624 -0.01798 2.10617 A33 1.99495 0.00005 0.00000 0.00240 -0.00094 1.99401 A34 1.43440 0.00166 0.00000 -0.03829 -0.03850 1.39590 D1 -1.34956 0.00016 0.00000 -0.03314 -0.03323 -1.38280 D2 2.12337 -0.00083 0.00000 0.05130 0.05113 2.17450 D3 0.40759 -0.00082 0.00000 -0.00549 -0.00528 0.40230 D4 2.81772 0.00100 0.00000 -0.09087 -0.09069 2.72703 D5 -0.51030 0.00121 0.00000 -0.10023 -0.09979 -0.61009 D6 0.03410 -0.00004 0.00000 -0.00173 -0.00198 0.03212 D7 2.98927 0.00017 0.00000 -0.01110 -0.01108 2.97818 D8 -1.89230 -0.00091 0.00000 -0.01117 -0.01120 -1.90351 D9 1.06286 -0.00070 0.00000 -0.02053 -0.02031 1.04255 D10 -2.93353 0.00052 0.00000 0.00386 0.00379 -2.92974 D11 -0.94039 0.00061 0.00000 -0.00048 0.00006 -0.94033 D12 1.20522 0.00085 0.00000 0.00011 0.00050 1.20572 D13 -0.96563 -0.00006 0.00000 0.01388 0.01372 -0.95192 D14 1.02750 0.00004 0.00000 0.00954 0.00998 1.03749 D15 -3.11007 0.00027 0.00000 0.01013 0.01042 -3.09965 D16 1.22016 0.00045 0.00000 0.00723 0.00679 1.22695 D17 -3.06989 0.00054 0.00000 0.00288 0.00305 -3.06683 D18 -0.92428 0.00077 0.00000 0.00347 0.00349 -0.92079 D19 -0.90793 -0.00116 0.00000 0.03665 0.03675 -0.87117 D20 -2.96112 -0.00031 0.00000 0.01498 0.01484 -2.94628 D21 0.00754 -0.00001 0.00000 0.00059 0.00045 0.00799 D22 0.00008 -0.00011 0.00000 0.00322 0.00315 0.00323 D23 2.96874 0.00018 0.00000 -0.01117 -0.01123 2.95750 D24 0.47715 -0.00109 0.00000 0.11084 0.11022 0.58736 D25 -2.96931 -0.00048 0.00000 0.01046 0.01046 -2.95885 D26 -1.03386 0.00027 0.00000 0.00460 0.00429 -1.02957 D27 -2.84327 -0.00078 0.00000 0.09861 0.09822 -2.74504 D28 -0.00654 -0.00017 0.00000 -0.00177 -0.00153 -0.00807 D29 1.92891 0.00058 0.00000 -0.00763 -0.00770 1.92121 D30 -2.05725 0.00017 0.00000 -0.07927 -0.07901 -2.13625 D31 1.36587 -0.00042 0.00000 0.01544 0.01573 1.38161 D32 -0.39550 0.00067 0.00000 0.00227 0.00182 -0.39368 D33 0.89475 -0.00090 0.00000 0.00119 0.00159 0.89635 D34 3.03921 -0.00064 0.00000 0.00259 0.00282 3.04203 D35 -1.24352 -0.00055 0.00000 -0.00456 -0.00356 -1.24708 D36 -1.23945 -0.00078 0.00000 0.00961 0.00886 -1.23059 D37 0.90500 -0.00052 0.00000 0.01101 0.01009 0.91509 D38 2.90546 -0.00043 0.00000 0.00387 0.00370 2.90916 D39 3.08389 -0.00034 0.00000 -0.00759 -0.00774 3.07615 D40 -1.05484 -0.00008 0.00000 -0.00619 -0.00651 -1.06135 D41 0.94561 0.00001 0.00000 -0.01333 -0.01290 0.93271 D42 0.90150 0.00092 0.00000 -0.03565 -0.03641 0.86508 D43 0.41013 -0.00083 0.00000 -0.00451 -0.00505 0.40508 D44 1.93109 -0.00044 0.00000 0.06852 0.06854 1.99962 D45 -1.54682 0.00069 0.00000 -0.02842 -0.02843 -1.57524 D46 0.01495 -0.00001 0.00000 -0.00141 -0.00148 0.01347 D47 -1.70980 0.00164 0.00000 -0.04926 -0.04891 -1.75871 D48 1.73224 0.00055 0.00000 0.06632 0.06594 1.79817 D49 -1.74191 -0.00052 0.00000 -0.05927 -0.05894 -1.80085 D50 2.81653 0.00112 0.00000 -0.10711 -0.10637 2.71015 D51 -0.02462 0.00003 0.00000 0.00847 0.00847 -0.01615 D52 1.76006 -0.00188 0.00000 0.04140 0.04107 1.80113 D53 0.03531 -0.00024 0.00000 -0.00644 -0.00636 0.02895 D54 -2.80584 -0.00133 0.00000 0.10914 0.10848 -2.69736 D55 -0.39673 0.00068 0.00000 -0.00095 0.00007 -0.39667 D56 1.54784 -0.00061 0.00000 0.02391 0.02423 1.57206 D57 -1.87366 0.00029 0.00000 -0.08652 -0.08630 -1.95995 Item Value Threshold Converged? Maximum Force 0.012839 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.089865 0.001800 NO RMS Displacement 0.022255 0.001200 NO Predicted change in Energy= 2.623345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934212 0.370176 -0.006977 2 1 0 -2.162860 0.790747 0.968101 3 1 0 -2.233022 -0.666118 -0.104255 4 6 0 -0.937172 0.894124 -0.803743 5 1 0 -0.459528 0.275154 -1.562248 6 6 0 -0.685841 2.283407 -0.814177 7 1 0 -0.025580 2.683891 -1.583111 8 6 0 -1.424704 3.134926 -0.023256 9 1 0 -1.796116 2.834837 0.951116 10 1 0 -1.357910 4.207798 -0.144984 11 6 0 -3.593509 1.368107 -0.760389 12 1 0 -3.544317 0.802979 -1.684457 13 1 0 -4.212145 0.911311 0.002691 14 6 0 -3.366087 2.729764 -0.763760 15 1 0 -3.777160 3.366506 0.008264 16 1 0 -3.121840 3.246790 -1.683348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086249 0.000000 3 H 1.082892 1.810338 0.000000 4 C 1.379655 2.156949 2.145428 0.000000 5 H 2.145365 3.093517 2.481334 1.089310 0.000000 6 C 2.422903 2.754294 3.405504 1.411873 2.154973 7 H 3.388267 3.828922 4.275789 2.154456 2.447603 8 C 2.811353 2.650064 3.886885 2.422404 3.387973 9 H 2.647937 2.076800 3.682578 2.753850 3.828244 10 H 3.883106 3.682817 4.952024 3.404618 4.275678 11 C 2.077682 2.316847 2.533675 2.698642 3.414581 12 H 2.365100 2.990758 2.524833 2.753392 3.132006 13 H 2.341345 2.268506 2.533110 3.372844 4.115320 14 C 2.861930 2.864766 3.640165 3.044799 3.887259 15 H 3.517767 3.187755 4.319616 3.851955 4.798921 16 H 3.534910 3.739248 4.312121 3.328892 3.991640 6 7 8 9 10 6 C 0.000000 7 H 1.089767 0.000000 8 C 1.377156 2.143392 0.000000 9 H 2.157092 3.095140 1.085081 0.000000 10 H 2.145408 2.483064 1.081820 1.810658 0.000000 11 C 3.048804 3.890794 2.892876 2.882911 3.666125 12 H 3.334658 3.991192 3.562349 3.759110 4.329335 13 H 3.871013 4.814990 3.565804 3.230582 4.362945 14 C 2.717627 3.439830 2.116949 2.327370 2.569093 15 H 3.377242 4.131923 2.364037 2.257472 2.565936 16 H 2.760011 3.148608 2.376698 2.977861 2.530128 11 12 13 14 15 11 C 0.000000 12 H 1.084292 0.000000 13 H 1.083357 1.817745 0.000000 14 C 1.380523 2.142884 2.147098 0.000000 15 H 2.148989 3.080777 2.493436 1.081870 0.000000 16 H 2.145641 2.480061 3.079927 1.082873 1.818056 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 -0.227763 1.424431 0.510013 2 1 0 0.041924 1.026163 1.483968 3 1 0 -0.014127 2.481151 0.408239 4 6 0 -1.185855 0.819884 -0.277406 5 1 0 -1.717926 1.396436 -1.033107 6 6 0 -1.324637 -0.585140 -0.283049 7 1 0 -1.956764 -1.039454 -1.045681 8 6 0 -0.513223 -1.372384 0.503344 9 1 0 -0.159245 -1.040847 1.474005 10 1 0 -0.494442 -2.447465 0.384258 11 6 0 1.500276 0.561288 -0.255251 12 1 0 1.398238 1.118217 -1.179972 13 1 0 2.086334 1.068366 0.501764 14 6 0 1.383160 -0.814257 -0.254085 15 1 0 1.850418 -1.413845 0.515724 16 1 0 1.173837 -1.351653 -1.170602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215797 3.8946763 2.4704649 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 144.2557195493 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\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 0.001105 -0.004305 -0.040030 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112844957431 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004866142 -0.001121347 0.001723650 2 1 0.000447024 -0.000140906 0.000542030 3 1 0.000072681 -0.000127207 0.000054389 4 6 0.003462348 0.005101474 -0.003078323 5 1 0.000380519 -0.000059822 0.000259976 6 6 0.001804944 -0.006181679 -0.003230057 7 1 0.000397837 -0.000090521 0.000275197 8 6 -0.005512647 0.002688796 0.001389537 9 1 0.000619123 0.000027281 0.000696355 10 1 0.000318909 0.000173393 0.000207989 11 6 0.000915887 -0.006633746 0.000647282 12 1 -0.000274087 -0.000125275 -0.000225909 13 1 -0.000785773 0.000103512 0.000034604 14 6 0.004408432 0.005938776 0.001089362 15 1 -0.000994016 0.000244461 -0.000008732 16 1 -0.000395040 0.000202809 -0.000377350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006633746 RMS 0.002381368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005913386 RMS 0.000981499 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 --- -0.05903 0.00170 0.00679 0.00725 0.00961 Eigenvalues --- 0.01185 0.01308 0.01692 0.01809 0.02023 Eigenvalues --- 0.02066 0.02430 0.02498 0.02553 0.02850 Eigenvalues --- 0.03143 0.03761 0.03825 0.04064 0.04149 Eigenvalues --- 0.04382 0.04956 0.05574 0.05800 0.08311 Eigenvalues --- 0.10712 0.10935 0.12303 0.22335 0.22426 Eigenvalues --- 0.24366 0.24700 0.26435 0.26920 0.26961 Eigenvalues --- 0.27241 0.27387 0.27735 0.39298 0.58748 Eigenvalues --- 0.59184 0.67049 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D50 D5 1 -0.52840 -0.52566 0.17202 -0.17067 -0.16226 D24 D4 D27 D44 D57 1 0.16092 -0.14607 0.14420 0.12740 -0.12646 RFO step: Lambda0=3.516674801D-04 Lambda=-2.43464520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764180 RMS(Int)= 0.00006491 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05271 0.00023 0.00000 -0.00078 -0.00076 2.05195 R2 2.04637 0.00010 0.00000 -0.00146 -0.00146 2.04491 R3 2.60717 0.00490 0.00000 0.00058 0.00060 2.60777 R4 3.92625 -0.00142 0.00000 0.05954 0.05955 3.98580 R5 4.28685 0.00007 0.00000 0.01157 0.01158 4.29843 R6 2.05850 0.00002 0.00000 0.00061 0.00061 2.05911 R7 2.66805 -0.00284 0.00000 -0.00108 -0.00104 2.66701 R8 2.05936 0.00001 0.00000 0.00015 0.00015 2.05951 R9 2.60245 0.00529 0.00000 0.00289 0.00291 2.60536 R10 2.05051 0.00028 0.00000 0.00023 0.00023 2.05073 R11 2.04434 0.00017 0.00000 -0.00027 -0.00027 2.04407 R12 4.00045 -0.00189 0.00000 0.02055 0.02052 4.02097 R13 4.26600 -0.00004 0.00000 0.02515 0.02516 4.29116 R14 2.04902 0.00025 0.00000 -0.00124 -0.00124 2.04778 R15 2.04725 0.00037 0.00000 -0.00031 -0.00035 2.04690 R16 2.60881 0.00591 0.00000 0.00139 0.00136 2.61017 R17 2.04444 0.00047 0.00000 0.00105 0.00105 2.04548 R18 2.04633 0.00033 0.00000 0.00025 0.00025 2.04658 A1 1.97477 -0.00006 0.00000 0.00324 0.00321 1.97797 A2 2.12173 -0.00016 0.00000 0.00326 0.00300 2.12474 A3 1.54223 0.00033 0.00000 -0.01602 -0.01599 1.52624 A4 2.10710 0.00013 0.00000 0.00364 0.00360 2.11069 A5 1.77899 0.00009 0.00000 0.00358 0.00360 1.78259 A6 1.75720 -0.00022 0.00000 -0.01148 -0.01147 1.74573 A7 1.39866 -0.00030 0.00000 0.01830 0.01835 1.41701 A8 2.09812 -0.00005 0.00000 -0.00137 -0.00140 2.09671 A9 2.10204 0.00033 0.00000 0.00554 0.00551 2.10755 A10 2.06682 -0.00022 0.00000 -0.00173 -0.00176 2.06506 A11 2.06540 -0.00020 0.00000 -0.00096 -0.00099 2.06441 A12 2.10444 0.00028 0.00000 0.00402 0.00401 2.10845 A13 2.09794 -0.00003 0.00000 -0.00117 -0.00119 2.09674 A14 2.12746 -0.00018 0.00000 0.00007 0.00004 2.12751 A15 2.11233 0.00010 0.00000 0.00026 0.00027 2.11261 A16 1.74445 -0.00018 0.00000 -0.00458 -0.00458 1.73988 A17 1.97844 -0.00008 0.00000 0.00063 0.00063 1.97907 A18 1.51805 0.00045 0.00000 -0.00250 -0.00249 1.51555 A19 1.77937 0.00015 0.00000 0.00485 0.00484 1.78422 A20 1.43053 -0.00042 0.00000 0.00112 0.00112 1.43165 A21 1.59327 0.00003 0.00000 -0.01914 -0.01908 1.57418 A22 1.56890 0.00035 0.00000 -0.00371 -0.00372 1.56518 A23 1.92098 -0.00019 0.00000 -0.00228 -0.00228 1.91869 A24 1.98934 -0.00002 0.00000 0.00358 0.00342 1.99275 A25 2.09962 0.00002 0.00000 0.00593 0.00577 2.10539 A26 2.10793 -0.00007 0.00000 0.00139 0.00137 2.10930 A27 1.37588 -0.00037 0.00000 0.00640 0.00639 1.38227 A28 1.91664 -0.00011 0.00000 0.00068 0.00066 1.91730 A29 1.55699 0.00039 0.00000 0.00323 0.00325 1.56024 A30 1.56962 0.00010 0.00000 -0.00537 -0.00537 1.56425 A31 2.11318 -0.00010 0.00000 -0.00153 -0.00152 2.11166 A32 2.10617 -0.00004 0.00000 0.00168 0.00167 2.10784 A33 1.99401 0.00000 0.00000 0.00041 0.00041 1.99442 A34 1.39590 -0.00042 0.00000 -0.00463 -0.00464 1.39125 D1 -1.38280 -0.00015 0.00000 -0.00183 -0.00177 -1.38456 D2 2.17450 0.00001 0.00000 -0.02779 -0.02775 2.14675 D3 0.40230 0.00009 0.00000 -0.00463 -0.00457 0.39774 D4 2.72703 -0.00035 0.00000 0.01319 0.01322 2.74025 D5 -0.61009 -0.00006 0.00000 0.02759 0.02765 -0.58244 D6 0.03212 -0.00013 0.00000 -0.01461 -0.01461 0.01752 D7 2.97818 0.00016 0.00000 -0.00020 -0.00018 2.97801 D8 -1.90351 -0.00014 0.00000 -0.01247 -0.01247 -1.91597 D9 1.04255 0.00015 0.00000 0.00193 0.00196 1.04452 D10 -2.92974 0.00003 0.00000 0.00329 0.00334 -2.92640 D11 -0.94033 0.00002 0.00000 0.00663 0.00668 -0.93365 D12 1.20572 0.00005 0.00000 0.00601 0.00604 1.21176 D13 -0.95192 0.00005 0.00000 0.00334 0.00335 -0.94857 D14 1.03749 0.00003 0.00000 0.00668 0.00669 1.04417 D15 -3.09965 0.00006 0.00000 0.00606 0.00605 -3.09360 D16 1.22695 0.00014 0.00000 0.00419 0.00416 1.23111 D17 -3.06683 0.00013 0.00000 0.00753 0.00750 -3.05934 D18 -0.92079 0.00016 0.00000 0.00691 0.00686 -0.91393 D19 -0.87117 0.00030 0.00000 -0.00323 -0.00309 -0.87426 D20 -2.94628 -0.00034 0.00000 -0.01617 -0.01618 -2.96246 D21 0.00799 -0.00003 0.00000 -0.00497 -0.00496 0.00303 D22 0.00323 -0.00004 0.00000 -0.00200 -0.00199 0.00124 D23 2.95750 0.00027 0.00000 0.00920 0.00923 2.96673 D24 0.58736 0.00017 0.00000 -0.01348 -0.01350 0.57387 D25 -2.95885 -0.00032 0.00000 -0.01049 -0.01051 -2.96936 D26 -1.02957 -0.00022 0.00000 -0.00762 -0.00764 -1.03721 D27 -2.74504 0.00047 0.00000 -0.00204 -0.00203 -2.74707 D28 -0.00807 -0.00003 0.00000 0.00095 0.00096 -0.00711 D29 1.92121 0.00008 0.00000 0.00383 0.00382 1.92503 D30 -2.13625 -0.00018 0.00000 0.00718 0.00718 -2.12907 D31 1.38161 0.00023 0.00000 0.00446 0.00446 1.38607 D32 -0.39368 -0.00012 0.00000 0.00023 0.00024 -0.39344 D33 0.89635 -0.00016 0.00000 0.00601 0.00599 0.90234 D34 3.04203 -0.00012 0.00000 0.00586 0.00586 3.04789 D35 -1.24708 -0.00013 0.00000 0.00632 0.00632 -1.24077 D36 -1.23059 -0.00005 0.00000 0.00659 0.00657 -1.22402 D37 0.91509 -0.00001 0.00000 0.00644 0.00644 0.92153 D38 2.90916 -0.00002 0.00000 0.00690 0.00690 2.91606 D39 3.07615 -0.00006 0.00000 0.00630 0.00629 3.08243 D40 -1.06135 -0.00002 0.00000 0.00615 0.00615 -1.05520 D41 0.93271 -0.00003 0.00000 0.00662 0.00661 0.93933 D42 0.86508 -0.00036 0.00000 0.00559 0.00559 0.87067 D43 0.40508 0.00007 0.00000 -0.00413 -0.00418 0.40090 D44 1.99962 0.00026 0.00000 -0.02671 -0.02674 1.97289 D45 -1.57524 0.00009 0.00000 0.00063 0.00060 -1.57464 D46 0.01347 -0.00003 0.00000 -0.00712 -0.00710 0.00637 D47 -1.75871 -0.00040 0.00000 -0.01093 -0.01092 -1.76963 D48 1.79817 0.00000 0.00000 -0.01260 -0.01261 1.78557 D49 -1.80085 0.00006 0.00000 0.01569 0.01572 -1.78513 D50 2.71015 -0.00031 0.00000 0.01187 0.01190 2.72206 D51 -0.01615 0.00009 0.00000 0.01020 0.01022 -0.00593 D52 1.80113 0.00025 0.00000 -0.01269 -0.01270 1.78843 D53 0.02895 -0.00012 0.00000 -0.01650 -0.01652 0.01243 D54 -2.69736 0.00028 0.00000 -0.01818 -0.01821 -2.71556 D55 -0.39667 -0.00010 0.00000 0.00006 0.00006 -0.39660 D56 1.57206 0.00000 0.00000 0.00260 0.00259 1.57465 D57 -1.95995 -0.00038 0.00000 0.00450 0.00450 -1.95546 Item Value Threshold Converged? Maximum Force 0.005913 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.027981 0.001800 NO RMS Displacement 0.007647 0.001200 NO Predicted change in Energy= 5.437558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922316 0.358238 -0.002890 2 1 0 -2.162651 0.784395 0.966487 3 1 0 -2.218215 -0.678032 -0.100712 4 6 0 -0.936830 0.893504 -0.807021 5 1 0 -0.454729 0.277065 -1.565234 6 6 0 -0.688686 2.282805 -0.816609 7 1 0 -0.025529 2.683639 -1.582978 8 6 0 -1.422318 3.136583 -0.020587 9 1 0 -1.797891 2.833577 0.951417 10 1 0 -1.348434 4.209428 -0.137065 11 6 0 -3.607627 1.374131 -0.762093 12 1 0 -3.546051 0.799063 -1.678485 13 1 0 -4.220425 0.919413 0.006652 14 6 0 -3.373554 2.735381 -0.768428 15 1 0 -3.787271 3.375595 0.000079 16 1 0 -3.119477 3.249617 -1.687069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085846 0.000000 3 H 1.082118 1.811269 0.000000 4 C 1.379971 2.158673 2.147218 0.000000 5 H 2.145069 3.095802 2.483328 1.089635 0.000000 6 C 2.426508 2.756308 3.408595 1.411320 2.153641 7 H 3.391455 3.830690 4.278529 2.153407 2.444612 8 C 2.823032 2.656161 3.897584 2.426021 3.391018 9 H 2.655840 2.081447 3.689857 2.756341 3.830584 10 H 3.896025 3.689393 4.964384 3.407875 4.278067 11 C 2.109194 2.328890 2.565008 2.714070 3.433563 12 H 2.374544 2.984943 2.536598 2.752526 3.137129 13 H 2.365652 2.274631 2.563631 3.383006 4.130848 14 C 2.888416 2.877943 3.664975 3.054771 3.898430 15 H 3.547183 3.207437 4.347872 3.864868 4.812165 16 H 3.553833 3.746224 4.330731 3.330120 3.993970 6 7 8 9 10 6 C 0.000000 7 H 1.089847 0.000000 8 C 1.378696 2.144118 0.000000 9 H 2.158611 3.096273 1.085201 0.000000 10 H 2.146840 2.483702 1.081676 1.811014 0.000000 11 C 3.057592 3.901293 2.903729 2.888120 3.678793 12 H 3.332994 3.994348 3.566912 3.756553 4.340055 13 H 3.874245 4.820432 3.570152 3.228819 4.369575 14 C 2.723171 3.446076 2.127805 2.334572 2.583127 15 H 3.385616 4.139514 2.377090 2.270784 2.581088 16 H 2.757022 3.147011 2.381237 2.980149 2.541720 11 12 13 14 15 11 C 0.000000 12 H 1.083637 0.000000 13 H 1.083171 1.819053 0.000000 14 C 1.381242 2.146458 2.148413 0.000000 15 H 2.149194 3.084523 2.494092 1.082423 0.000000 16 H 2.147398 2.487419 3.083931 1.083004 1.818871 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 -0.310937 1.423055 0.511581 2 1 0 -0.012469 1.035734 1.481098 3 1 0 -0.150604 2.488184 0.407784 4 6 0 -1.224479 0.762338 -0.284167 5 1 0 -1.785846 1.308455 -1.041748 6 6 0 -1.292910 -0.647319 -0.286679 7 1 0 -1.903755 -1.133305 -1.047240 8 6 0 -0.451504 -1.396473 0.508058 9 1 0 -0.112173 -1.043318 1.476456 10 1 0 -0.388209 -2.470497 0.396301 11 6 0 1.486072 0.627466 -0.254247 12 1 0 1.346148 1.185586 -1.172502 13 1 0 2.040094 1.160463 0.508795 14 6 0 1.428027 -0.752556 -0.253707 15 1 0 1.924674 -1.330950 0.514695 16 1 0 1.236521 -1.299413 -1.168677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3959130 3.8610972 2.4525472 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 144.0171673051 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\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.000993 0.001402 -0.023810 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112857735356 A.U. after 14 cycles NFock= 13 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 0.001603321 -0.000200948 0.000120874 2 1 -0.000006729 0.000003349 -0.000085736 3 1 -0.000079383 0.000086646 -0.000086010 4 6 -0.000648671 -0.001138754 0.000555622 5 1 -0.000058146 -0.000000657 -0.000048818 6 6 -0.000053055 0.001077292 0.000309297 7 1 -0.000054524 0.000012588 -0.000050215 8 6 0.000896044 -0.000213166 0.000026248 9 1 -0.000022034 -0.000033891 0.000003478 10 1 -0.000057231 -0.000005848 -0.000031734 11 6 -0.001012458 0.001293533 -0.000499080 12 1 0.000041858 0.000019515 0.000075264 13 1 0.000158669 -0.000024613 -0.000009807 14 6 -0.000830469 -0.000878834 -0.000326425 15 1 0.000064516 0.000021283 0.000016216 16 1 0.000058292 -0.000017495 0.000030825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603321 RMS 0.000486593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869722 RMS 0.000183236 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07353 0.00223 0.00682 0.00724 0.00954 Eigenvalues --- 0.01183 0.01291 0.01701 0.01816 0.02020 Eigenvalues --- 0.02105 0.02463 0.02489 0.02572 0.02842 Eigenvalues --- 0.03138 0.03762 0.03833 0.04065 0.04208 Eigenvalues --- 0.04385 0.04948 0.05576 0.05812 0.08339 Eigenvalues --- 0.10721 0.10936 0.12304 0.22337 0.22428 Eigenvalues --- 0.24372 0.24700 0.26436 0.26920 0.26962 Eigenvalues --- 0.27244 0.27387 0.27735 0.39420 0.58743 Eigenvalues --- 0.59184 0.67103 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D5 D50 1 -0.56117 -0.50174 0.17023 -0.16489 -0.16030 D24 D4 D44 R7 A7 1 0.14849 -0.14308 0.13750 -0.13501 -0.13053 RFO step: Lambda0=2.572346936D-05 Lambda=-1.34130173D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229531 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05195 -0.00007 0.00000 -0.00022 -0.00022 2.05173 R2 2.04491 -0.00005 0.00000 -0.00012 -0.00012 2.04479 R3 2.60777 -0.00085 0.00000 0.00028 0.00028 2.60805 R4 3.98580 0.00087 0.00000 -0.00019 -0.00019 3.98561 R5 4.29843 0.00023 0.00000 0.00379 0.00379 4.30222 R6 2.05911 0.00001 0.00000 -0.00007 -0.00007 2.05905 R7 2.66701 0.00075 0.00000 -0.00035 -0.00035 2.66666 R8 2.05951 0.00001 0.00000 -0.00023 -0.00023 2.05928 R9 2.60536 -0.00050 0.00000 0.00137 0.00137 2.60673 R10 2.05073 0.00002 0.00000 0.00039 0.00039 2.05112 R11 2.04407 -0.00001 0.00000 0.00023 0.00023 2.04430 R12 4.02097 0.00056 0.00000 -0.01639 -0.01639 4.00458 R13 4.29116 0.00013 0.00000 0.00404 0.00404 4.29520 R14 2.04778 -0.00007 0.00000 -0.00024 -0.00024 2.04754 R15 2.04690 -0.00010 0.00000 -0.00034 -0.00035 2.04655 R16 2.61017 -0.00079 0.00000 0.00097 0.00096 2.61113 R17 2.04548 -0.00001 0.00000 0.00030 0.00029 2.04578 R18 2.04658 -0.00002 0.00000 0.00026 0.00026 2.04684 A1 1.97797 0.00001 0.00000 0.00025 0.00026 1.97823 A2 2.12474 0.00007 0.00000 -0.00043 -0.00044 2.12430 A3 1.52624 -0.00015 0.00000 0.00265 0.00265 1.52889 A4 2.11069 -0.00004 0.00000 -0.00013 -0.00013 2.11056 A5 1.78259 -0.00005 0.00000 -0.00170 -0.00170 1.78089 A6 1.74573 0.00008 0.00000 -0.00008 -0.00007 1.74566 A7 1.41701 0.00016 0.00000 -0.00222 -0.00222 1.41479 A8 2.09671 0.00001 0.00000 0.00022 0.00022 2.09693 A9 2.10755 -0.00005 0.00000 -0.00121 -0.00121 2.10634 A10 2.06506 0.00003 0.00000 0.00061 0.00061 2.06567 A11 2.06441 0.00004 0.00000 0.00085 0.00085 2.06526 A12 2.10845 -0.00007 0.00000 -0.00146 -0.00146 2.10699 A13 2.09674 0.00002 0.00000 0.00013 0.00013 2.09687 A14 2.12751 0.00002 0.00000 -0.00163 -0.00166 2.12585 A15 2.11261 -0.00001 0.00000 -0.00093 -0.00093 2.11167 A16 1.73988 0.00007 0.00000 0.00308 0.00308 1.74296 A17 1.97907 0.00001 0.00000 0.00000 0.00001 1.97908 A18 1.51555 -0.00008 0.00000 0.00712 0.00713 1.52268 A19 1.78422 -0.00005 0.00000 -0.00341 -0.00341 1.78081 A20 1.43165 0.00008 0.00000 -0.00740 -0.00739 1.42426 A21 1.57418 0.00002 0.00000 0.00196 0.00196 1.57615 A22 1.56518 -0.00013 0.00000 -0.00038 -0.00038 1.56481 A23 1.91869 0.00000 0.00000 -0.00043 -0.00043 1.91826 A24 1.99275 0.00000 0.00000 -0.00015 -0.00015 1.99260 A25 2.10539 0.00000 0.00000 -0.00057 -0.00057 2.10482 A26 2.10930 0.00004 0.00000 0.00026 0.00026 2.10957 A27 1.38227 0.00015 0.00000 0.00071 0.00071 1.38298 A28 1.91730 0.00003 0.00000 0.00024 0.00024 1.91754 A29 1.56024 -0.00012 0.00000 0.00209 0.00209 1.56233 A30 1.56425 0.00003 0.00000 0.00517 0.00518 1.56943 A31 2.11166 0.00003 0.00000 -0.00091 -0.00091 2.11075 A32 2.10784 -0.00001 0.00000 -0.00135 -0.00136 2.10648 A33 1.99442 0.00000 0.00000 -0.00064 -0.00065 1.99376 A34 1.39125 0.00013 0.00000 -0.00243 -0.00243 1.38883 D1 -1.38456 0.00006 0.00000 0.00032 0.00032 -1.38425 D2 2.14675 -0.00006 0.00000 0.00115 0.00115 2.14790 D3 0.39774 -0.00006 0.00000 -0.00038 -0.00038 0.39736 D4 2.74025 0.00010 0.00000 -0.00273 -0.00273 2.73752 D5 -0.58244 0.00004 0.00000 -0.00512 -0.00512 -0.58757 D6 0.01752 -0.00004 0.00000 -0.00191 -0.00191 0.01560 D7 2.97801 -0.00010 0.00000 -0.00430 -0.00430 2.97370 D8 -1.91597 -0.00001 0.00000 0.00030 0.00030 -1.91567 D9 1.04452 -0.00007 0.00000 -0.00209 -0.00209 1.04243 D10 -2.92640 0.00002 0.00000 0.00042 0.00042 -2.92597 D11 -0.93365 0.00002 0.00000 0.00026 0.00026 -0.93339 D12 1.21176 0.00001 0.00000 0.00029 0.00029 1.21205 D13 -0.94857 0.00000 0.00000 0.00118 0.00118 -0.94739 D14 1.04417 0.00000 0.00000 0.00102 0.00102 1.04519 D15 -3.09360 -0.00001 0.00000 0.00104 0.00105 -3.09256 D16 1.23111 -0.00003 0.00000 0.00039 0.00039 1.23149 D17 -3.05934 -0.00003 0.00000 0.00023 0.00023 -3.05911 D18 -0.91393 -0.00004 0.00000 0.00025 0.00026 -0.91367 D19 -0.87426 -0.00011 0.00000 0.00095 0.00096 -0.87331 D20 -2.96246 0.00004 0.00000 0.00227 0.00227 -2.96019 D21 0.00303 0.00000 0.00000 -0.00079 -0.00079 0.00224 D22 0.00124 -0.00002 0.00000 -0.00011 -0.00011 0.00113 D23 2.96673 -0.00007 0.00000 -0.00317 -0.00317 2.96356 D24 0.57387 -0.00003 0.00000 0.00869 0.00868 0.58255 D25 -2.96936 0.00003 0.00000 0.00098 0.00098 -2.96837 D26 -1.03721 0.00001 0.00000 -0.00143 -0.00143 -1.03865 D27 -2.74707 -0.00007 0.00000 0.00564 0.00563 -2.74144 D28 -0.00711 -0.00002 0.00000 -0.00207 -0.00207 -0.00918 D29 1.92503 -0.00003 0.00000 -0.00448 -0.00448 1.92055 D30 -2.12907 -0.00001 0.00000 -0.00871 -0.00871 -2.13778 D31 1.38607 -0.00006 0.00000 -0.00138 -0.00138 1.38469 D32 -0.39344 0.00003 0.00000 -0.00073 -0.00074 -0.39418 D33 0.90234 0.00000 0.00000 0.00168 0.00169 0.90403 D34 3.04789 -0.00001 0.00000 0.00163 0.00164 3.04953 D35 -1.24077 0.00000 0.00000 0.00090 0.00091 -1.23986 D36 -1.22402 -0.00001 0.00000 0.00203 0.00202 -1.22200 D37 0.92153 -0.00002 0.00000 0.00198 0.00197 0.92350 D38 2.91606 -0.00001 0.00000 0.00124 0.00124 2.91730 D39 3.08243 0.00000 0.00000 0.00063 0.00063 3.08306 D40 -1.05520 -0.00001 0.00000 0.00058 0.00058 -1.05462 D41 0.93933 0.00000 0.00000 -0.00016 -0.00015 0.93917 D42 0.87067 0.00007 0.00000 -0.00193 -0.00194 0.86873 D43 0.40090 -0.00006 0.00000 -0.00051 -0.00051 0.40039 D44 1.97289 -0.00010 0.00000 0.00147 0.00147 1.97436 D45 -1.57464 0.00002 0.00000 0.00018 0.00018 -1.57445 D46 0.00637 -0.00003 0.00000 -0.00092 -0.00092 0.00545 D47 -1.76963 0.00009 0.00000 -0.00329 -0.00329 -1.77292 D48 1.78557 0.00002 0.00000 0.00511 0.00511 1.79067 D49 -1.78513 -0.00005 0.00000 -0.00283 -0.00283 -1.78795 D50 2.72206 0.00007 0.00000 -0.00519 -0.00519 2.71687 D51 -0.00593 0.00000 0.00000 0.00321 0.00321 -0.00273 D52 1.78843 -0.00017 0.00000 -0.00157 -0.00157 1.78686 D53 0.01243 -0.00006 0.00000 -0.00393 -0.00393 0.00850 D54 -2.71556 -0.00012 0.00000 0.00447 0.00447 -2.71110 D55 -0.39660 0.00003 0.00000 -0.00066 -0.00065 -0.39725 D56 1.57465 -0.00001 0.00000 0.00076 0.00076 1.57542 D57 -1.95546 0.00005 0.00000 -0.00729 -0.00728 -1.96274 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.012867 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy= 6.159585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921758 0.358070 -0.002275 2 1 0 -2.159706 0.782981 0.968108 3 1 0 -2.219824 -0.677359 -0.101704 4 6 0 -0.935525 0.892601 -0.806232 5 1 0 -0.453846 0.276081 -1.564597 6 6 0 -0.689156 2.282027 -0.816402 7 1 0 -0.027502 2.684311 -1.583136 8 6 0 -1.426861 3.134370 -0.021353 9 1 0 -1.796370 2.831253 0.953170 10 1 0 -1.355243 4.207383 -0.138826 11 6 0 -3.605857 1.375470 -0.761875 12 1 0 -3.546494 0.801196 -1.678762 13 1 0 -4.218808 0.921339 0.006838 14 6 0 -3.369800 2.736894 -0.768161 15 1 0 -3.785751 3.377415 -0.000899 16 1 0 -3.119502 3.250367 -1.688429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085731 0.000000 3 H 1.082055 1.811271 0.000000 4 C 1.380118 2.158453 2.147221 0.000000 5 H 2.145306 3.095400 2.483502 1.089601 0.000000 6 C 2.425638 2.755746 3.407595 1.411136 2.153830 7 H 3.390977 3.830169 4.278053 2.153674 2.445748 8 C 2.820129 2.654265 3.894165 2.425484 3.390897 9 H 2.654285 2.080302 3.688147 2.755888 3.830199 10 H 3.893173 3.687681 4.960805 3.407253 4.277906 11 C 2.109095 2.331360 2.563400 2.714001 3.433394 12 H 2.376286 2.988216 2.536393 2.754419 3.138989 13 H 2.365120 2.276639 2.561943 3.382581 4.130461 14 C 2.888288 2.880405 3.663841 3.054269 3.897781 15 H 3.548368 3.211555 4.347814 3.866090 4.813005 16 H 3.555711 3.750519 4.330606 3.332729 3.995927 6 7 8 9 10 6 C 0.000000 7 H 1.089724 0.000000 8 C 1.379421 2.144744 0.000000 9 H 2.158462 3.095695 1.085408 0.000000 10 H 2.147040 2.483682 1.081798 1.811293 0.000000 11 C 3.054827 3.897712 2.896572 2.887028 3.670585 12 H 3.331802 3.992314 3.561397 3.756479 4.333024 13 H 3.871387 4.816963 3.562761 3.226689 4.361113 14 C 2.719391 3.440625 2.119132 2.334002 2.572322 15 H 3.384350 4.136219 2.371466 2.272923 2.572012 16 H 2.757661 3.145150 2.378578 2.984021 2.535698 11 12 13 14 15 11 C 0.000000 12 H 1.083511 0.000000 13 H 1.082988 1.818705 0.000000 14 C 1.381752 2.146472 2.148878 0.000000 15 H 2.149240 3.083728 2.493974 1.082578 0.000000 16 H 2.147157 2.486132 3.083306 1.083142 1.818733 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 -0.343466 1.416045 0.510879 2 1 0 -0.038667 1.037333 1.481697 3 1 0 -0.205168 2.483942 0.404523 4 6 0 -1.242697 0.734640 -0.283978 5 1 0 -1.816048 1.267330 -1.042094 6 6 0 -1.277263 -0.676071 -0.285861 7 1 0 -1.875296 -1.177697 -1.046273 8 6 0 -0.415109 -1.403172 0.508379 9 1 0 -0.089764 -1.042339 1.478977 10 1 0 -0.325148 -2.475405 0.396527 11 6 0 1.470101 0.659220 -0.254934 12 1 0 1.319687 1.212764 -1.174152 13 1 0 2.012197 1.204787 0.507531 14 6 0 1.441539 -0.722236 -0.253135 15 1 0 1.953574 -1.288489 0.514427 16 1 0 1.266010 -1.272784 -1.169259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999888 3.8669832 2.4561651 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 144.0536520146 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\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000416 -0.000193 -0.011337 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861918381 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000014147 -0.000045520 0.000042687 2 1 -0.000000040 -0.000011419 -0.000006761 3 1 -0.000002226 0.000011615 -0.000014923 4 6 0.000014349 0.000164686 -0.000046347 5 1 0.000016375 -0.000006565 0.000016201 6 6 0.000074159 -0.000255126 -0.000159185 7 1 0.000023064 -0.000004643 0.000018992 8 6 -0.000361691 0.000093519 -0.000011341 9 1 0.000029732 0.000002182 0.000038990 10 1 0.000055517 0.000023255 0.000041324 11 6 -0.000094577 -0.000166438 0.000001319 12 1 0.000005933 -0.000008436 0.000010187 13 1 -0.000000981 0.000012412 0.000003521 14 6 0.000328278 0.000160559 0.000105533 15 1 -0.000092646 0.000026668 -0.000007624 16 1 -0.000009393 0.000003251 -0.000032573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361691 RMS 0.000099077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224839 RMS 0.000036235 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07718 0.00188 0.00574 0.00678 0.00874 Eigenvalues --- 0.01161 0.01233 0.01702 0.01798 0.02017 Eigenvalues --- 0.02192 0.02441 0.02510 0.02584 0.02823 Eigenvalues --- 0.03133 0.03758 0.03833 0.04062 0.04242 Eigenvalues --- 0.04384 0.04943 0.05573 0.05812 0.08356 Eigenvalues --- 0.10722 0.10935 0.12304 0.22336 0.22426 Eigenvalues --- 0.24370 0.24694 0.26436 0.26920 0.26962 Eigenvalues --- 0.27244 0.27386 0.27733 0.39433 0.58711 Eigenvalues --- 0.59176 0.67040 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D50 D5 1 -0.53355 -0.52966 0.16741 -0.16277 -0.16030 D24 D4 R7 D27 D44 1 0.15591 -0.13857 -0.13807 0.13457 0.12817 RFO step: Lambda0=3.985517442D-07 Lambda=-4.05326655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259140 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05173 -0.00001 0.00000 -0.00033 -0.00033 2.05140 R2 2.04479 -0.00001 0.00000 -0.00029 -0.00029 2.04450 R3 2.60805 0.00005 0.00000 -0.00068 -0.00067 2.60737 R4 3.98561 -0.00001 0.00000 0.01120 0.01119 3.99680 R5 4.30222 0.00001 0.00000 -0.00206 -0.00206 4.30017 R6 2.05905 0.00000 0.00000 0.00013 0.00013 2.05918 R7 2.66666 -0.00012 0.00000 0.00000 0.00000 2.66666 R8 2.05928 0.00000 0.00000 -0.00012 -0.00012 2.05916 R9 2.60673 0.00022 0.00000 0.00072 0.00072 2.60745 R10 2.05112 0.00002 0.00000 0.00029 0.00029 2.05142 R11 2.04430 0.00002 0.00000 0.00026 0.00026 2.04456 R12 4.00458 -0.00014 0.00000 -0.00928 -0.00928 3.99530 R13 4.29520 -0.00001 0.00000 0.00410 0.00411 4.29931 R14 2.04754 0.00000 0.00000 -0.00037 -0.00037 2.04716 R15 2.04655 -0.00001 0.00000 -0.00039 -0.00039 2.04616 R16 2.61113 0.00018 0.00000 0.00000 0.00000 2.61114 R17 2.04578 0.00005 0.00000 0.00045 0.00045 2.04622 R18 2.04684 0.00003 0.00000 0.00037 0.00037 2.04721 A1 1.97823 0.00000 0.00000 0.00048 0.00048 1.97871 A2 2.12430 0.00000 0.00000 0.00089 0.00088 2.12519 A3 1.52889 0.00000 0.00000 -0.00354 -0.00354 1.52535 A4 2.11056 0.00000 0.00000 0.00062 0.00061 2.11118 A5 1.78089 0.00000 0.00000 0.00021 0.00021 1.78110 A6 1.74566 -0.00001 0.00000 -0.00170 -0.00170 1.74396 A7 1.41479 0.00001 0.00000 0.00504 0.00504 1.41983 A8 2.09693 -0.00001 0.00000 -0.00007 -0.00007 2.09686 A9 2.10634 0.00002 0.00000 0.00047 0.00047 2.10681 A10 2.06567 -0.00001 0.00000 -0.00022 -0.00022 2.06545 A11 2.06526 0.00000 0.00000 0.00021 0.00021 2.06547 A12 2.10699 0.00000 0.00000 -0.00022 -0.00021 2.10678 A13 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A14 2.12585 -0.00001 0.00000 -0.00070 -0.00071 2.12514 A15 2.11167 0.00000 0.00000 -0.00064 -0.00064 2.11103 A16 1.74296 -0.00001 0.00000 0.00144 0.00144 1.74440 A17 1.97908 -0.00001 0.00000 -0.00051 -0.00052 1.97856 A18 1.52268 0.00003 0.00000 0.00296 0.00296 1.52564 A19 1.78081 0.00003 0.00000 0.00042 0.00042 1.78123 A20 1.42426 -0.00003 0.00000 -0.00445 -0.00445 1.41981 A21 1.57615 -0.00001 0.00000 -0.00404 -0.00403 1.57211 A22 1.56481 0.00002 0.00000 -0.00103 -0.00103 1.56377 A23 1.91826 -0.00002 0.00000 -0.00048 -0.00049 1.91777 A24 1.99260 0.00000 0.00000 0.00063 0.00062 1.99322 A25 2.10482 0.00001 0.00000 0.00091 0.00091 2.10573 A26 2.10957 0.00000 0.00000 0.00072 0.00072 2.11029 A27 1.38298 -0.00002 0.00000 0.00262 0.00262 1.38560 A28 1.91754 0.00000 0.00000 0.00050 0.00049 1.91803 A29 1.56233 0.00003 0.00000 0.00172 0.00172 1.56405 A30 1.56943 0.00001 0.00000 0.00303 0.00304 1.57246 A31 2.11075 -0.00001 0.00000 -0.00065 -0.00065 2.11009 A32 2.10648 -0.00001 0.00000 -0.00084 -0.00084 2.10564 A33 1.99376 0.00000 0.00000 -0.00060 -0.00061 1.99316 A34 1.38883 -0.00003 0.00000 -0.00325 -0.00325 1.38558 D1 -1.38425 0.00000 0.00000 -0.00033 -0.00033 -1.38458 D2 2.14790 -0.00002 0.00000 -0.00574 -0.00574 2.14215 D3 0.39736 0.00000 0.00000 -0.00161 -0.00161 0.39575 D4 2.73752 -0.00001 0.00000 0.00211 0.00212 2.73963 D5 -0.58757 0.00001 0.00000 0.00323 0.00323 -0.58433 D6 0.01560 -0.00002 0.00000 -0.00368 -0.00368 0.01192 D7 2.97370 0.00000 0.00000 -0.00256 -0.00256 2.97114 D8 -1.91567 -0.00002 0.00000 -0.00299 -0.00300 -1.91867 D9 1.04243 0.00000 0.00000 -0.00187 -0.00188 1.04055 D10 -2.92597 0.00000 0.00000 0.00385 0.00385 -2.92212 D11 -0.93339 0.00000 0.00000 0.00449 0.00449 -0.92890 D12 1.21205 0.00001 0.00000 0.00473 0.00473 1.21678 D13 -0.94739 0.00000 0.00000 0.00360 0.00360 -0.94380 D14 1.04519 0.00000 0.00000 0.00424 0.00424 1.04943 D15 -3.09256 0.00001 0.00000 0.00447 0.00447 -3.08809 D16 1.23149 0.00000 0.00000 0.00369 0.00369 1.23518 D17 -3.05911 0.00000 0.00000 0.00433 0.00433 -3.05478 D18 -0.91367 0.00000 0.00000 0.00457 0.00456 -0.90910 D19 -0.87331 0.00001 0.00000 0.00177 0.00178 -0.87152 D20 -2.96019 -0.00003 0.00000 -0.00233 -0.00233 -2.96252 D21 0.00224 -0.00001 0.00000 -0.00237 -0.00237 -0.00013 D22 0.00113 -0.00001 0.00000 -0.00122 -0.00122 -0.00009 D23 2.96356 0.00001 0.00000 -0.00125 -0.00125 2.96230 D24 0.58255 0.00001 0.00000 0.00235 0.00235 0.58490 D25 -2.96837 -0.00004 0.00000 -0.00322 -0.00322 -2.97159 D26 -1.03865 -0.00002 0.00000 -0.00195 -0.00195 -1.04059 D27 -2.74144 0.00003 0.00000 0.00233 0.00233 -2.73911 D28 -0.00918 -0.00002 0.00000 -0.00324 -0.00324 -0.01242 D29 1.92055 0.00001 0.00000 -0.00197 -0.00197 1.91858 D30 -2.13778 -0.00001 0.00000 -0.00494 -0.00493 -2.14272 D31 1.38469 0.00003 0.00000 0.00027 0.00027 1.38496 D32 -0.39418 -0.00001 0.00000 -0.00144 -0.00144 -0.39562 D33 0.90403 -0.00001 0.00000 0.00441 0.00441 0.90844 D34 3.04953 -0.00001 0.00000 0.00454 0.00454 3.05407 D35 -1.23986 0.00000 0.00000 0.00390 0.00390 -1.23596 D36 -1.22200 0.00000 0.00000 0.00453 0.00453 -1.21747 D37 0.92350 0.00000 0.00000 0.00466 0.00466 0.92817 D38 2.91730 0.00000 0.00000 0.00403 0.00403 2.92132 D39 3.08306 0.00000 0.00000 0.00441 0.00441 3.08747 D40 -1.05462 0.00000 0.00000 0.00454 0.00455 -1.05008 D41 0.93917 0.00000 0.00000 0.00391 0.00391 0.94308 D42 0.86873 -0.00002 0.00000 0.00197 0.00196 0.87069 D43 0.40039 0.00000 0.00000 -0.00155 -0.00155 0.39884 D44 1.97436 -0.00001 0.00000 -0.00644 -0.00644 1.96792 D45 -1.57445 0.00000 0.00000 -0.00049 -0.00048 -1.57494 D46 0.00545 -0.00002 0.00000 -0.00505 -0.00505 0.00040 D47 -1.77292 -0.00005 0.00000 -0.00724 -0.00724 -1.78016 D48 1.79067 -0.00001 0.00000 -0.00129 -0.00129 1.78939 D49 -1.78795 0.00001 0.00000 -0.00006 -0.00006 -1.78801 D50 2.71687 -0.00002 0.00000 -0.00226 -0.00226 2.71461 D51 -0.00273 0.00001 0.00000 0.00370 0.00370 0.00097 D52 1.78686 0.00000 0.00000 -0.00633 -0.00633 1.78053 D53 0.00850 -0.00004 0.00000 -0.00853 -0.00853 -0.00003 D54 -2.71110 0.00000 0.00000 -0.00257 -0.00257 -2.71367 D55 -0.39725 -0.00001 0.00000 -0.00145 -0.00145 -0.39870 D56 1.57542 0.00001 0.00000 0.00010 0.00009 1.57551 D57 -1.96274 -0.00003 0.00000 -0.00555 -0.00555 -1.96829 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008648 0.001800 NO RMS Displacement 0.002592 0.001200 NO Predicted change in Energy=-1.827260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918755 0.355259 -0.002182 2 1 0 -2.158834 0.779886 0.967605 3 1 0 -2.217255 -0.679721 -0.103321 4 6 0 -0.934702 0.892080 -0.806671 5 1 0 -0.452236 0.276711 -1.565569 6 6 0 -0.690195 2.281839 -0.816265 7 1 0 -0.028413 2.685390 -1.582131 8 6 0 -1.430204 3.133003 -0.021432 9 1 0 -1.798160 2.828950 0.953559 10 1 0 -1.357387 4.206285 -0.136955 11 6 0 -3.607609 1.377992 -0.760529 12 1 0 -3.548171 0.800780 -1.675329 13 1 0 -4.218299 0.925773 0.010814 14 6 0 -3.367993 2.738781 -0.769424 15 1 0 -3.785896 3.381991 -0.005144 16 1 0 -3.117895 3.249401 -1.691561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.081903 1.811284 0.000000 4 C 1.379761 2.158504 2.147138 0.000000 5 H 2.145001 3.095583 2.483591 1.089669 0.000000 6 C 2.425655 2.755894 3.407497 1.411136 2.153746 7 H 3.391040 3.830248 4.278071 2.153755 2.445739 8 C 2.820446 2.654478 3.893973 2.425667 3.391045 9 H 2.654643 2.080612 3.688280 2.755981 3.830332 10 H 3.894060 3.688167 4.961205 3.407511 4.278059 11 C 2.115018 2.333051 2.568889 2.717108 3.437629 12 H 2.377585 2.985933 2.536619 2.755563 3.141896 13 H 2.369294 2.275550 2.568037 3.383996 4.133944 14 C 2.893118 2.883853 3.667977 3.054931 3.898369 15 H 3.556309 3.219398 4.355202 3.869291 4.815702 16 H 3.559213 3.753593 4.332627 3.332615 3.994809 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379802 2.145031 0.000000 9 H 2.158516 3.095536 1.085563 0.000000 10 H 2.147114 2.483511 1.081934 1.811229 0.000000 11 C 3.054726 3.898073 2.892650 2.884004 3.667640 12 H 3.331599 3.993638 3.558150 3.753274 4.331696 13 H 3.869172 4.815483 3.556175 3.219926 4.355274 14 C 2.716909 3.437462 2.114222 2.332633 2.568292 15 H 3.384024 4.134105 2.368870 2.275095 2.567974 16 H 2.756093 3.142449 2.377222 2.985822 2.536103 11 12 13 14 15 11 C 0.000000 12 H 1.083313 0.000000 13 H 1.082781 1.818729 0.000000 14 C 1.381753 2.146853 2.149137 0.000000 15 H 2.149047 3.083615 2.494040 1.082814 0.000000 16 H 2.146814 2.486190 3.083539 1.083336 1.818737 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 -0.382172 1.409677 0.509740 2 1 0 -0.065950 1.040212 1.480271 3 1 0 -0.270068 2.480218 0.400703 4 6 0 -1.261596 0.703454 -0.284995 5 1 0 -1.848654 1.219713 -1.044086 6 6 0 -1.259056 -0.707680 -0.285040 7 1 0 -1.844306 -1.226022 -1.044096 8 6 0 -0.376950 -1.410764 0.509576 9 1 0 -0.062375 -1.040397 1.480306 10 1 0 -0.261387 -2.480979 0.400645 11 6 0 1.455318 0.693237 -0.254225 12 1 0 1.290541 1.244920 -1.171865 13 1 0 1.981775 1.250588 0.510377 14 6 0 1.457605 -0.688514 -0.253769 15 1 0 1.986003 -1.243448 0.511299 16 1 0 1.295532 -1.241265 -1.171274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993428 3.8661251 2.4556191 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 144.0470200701 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\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000496 0.000012 -0.012459 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860207640 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 -0.000042500 0.000017645 -0.000010879 2 1 -0.000000937 -0.000004840 -0.000001281 3 1 0.000009551 -0.000009019 0.000007782 4 6 0.000006603 0.000060515 -0.000017485 5 1 0.000005086 -0.000000208 0.000004662 6 6 -0.000020405 -0.000062558 -0.000014862 7 1 0.000002559 -0.000001215 0.000002530 8 6 -0.000008961 0.000011379 0.000003991 9 1 -0.000002356 -0.000004359 0.000002123 10 1 0.000000638 0.000001265 0.000000254 11 6 0.000042462 -0.000054886 0.000021328 12 1 -0.000005312 -0.000002813 -0.000007521 13 1 -0.000003129 0.000007169 0.000004586 14 6 0.000012272 0.000041737 0.000007714 15 1 -0.000011312 -0.000001978 -0.000002114 16 1 0.000015741 0.000002164 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062558 RMS 0.000019981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049921 RMS 0.000008160 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07203 0.00175 0.00598 0.00650 0.00882 Eigenvalues --- 0.01152 0.01208 0.01701 0.01791 0.02017 Eigenvalues --- 0.02183 0.02434 0.02493 0.02592 0.02821 Eigenvalues --- 0.03132 0.03758 0.03827 0.04060 0.04234 Eigenvalues --- 0.04383 0.04930 0.05570 0.05754 0.08343 Eigenvalues --- 0.10725 0.10935 0.12303 0.22336 0.22426 Eigenvalues --- 0.24371 0.24691 0.26437 0.26920 0.26961 Eigenvalues --- 0.27245 0.27385 0.27733 0.39505 0.58712 Eigenvalues --- 0.59178 0.67093 Eigenvectors required to have negative eigenvalues: R12 R4 D54 D50 D5 1 -0.53510 -0.53101 0.16494 -0.16208 -0.16103 D24 D4 R7 D27 D44 1 0.15879 -0.13591 -0.13315 0.13285 0.12602 RFO step: Lambda0=2.760966119D-08 Lambda=-7.30128953D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015407 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R2 2.04450 0.00001 0.00000 0.00003 0.00003 2.04453 R3 2.60737 0.00001 0.00000 0.00000 0.00000 2.60737 R4 3.99680 -0.00003 0.00000 -0.00044 -0.00044 3.99637 R5 4.30017 -0.00001 0.00000 -0.00014 -0.00014 4.30003 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66666 -0.00005 0.00000 -0.00005 -0.00005 2.66661 R8 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R9 2.60745 0.00001 0.00000 -0.00006 -0.00006 2.60738 R10 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99530 -0.00002 0.00000 0.00086 0.00086 3.99616 R13 4.29931 0.00000 0.00000 0.00041 0.00041 4.29972 R14 2.04716 0.00001 0.00000 0.00003 0.00003 2.04720 R15 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 R16 2.61114 0.00003 0.00000 0.00000 0.00000 2.61113 R17 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04620 R18 2.04721 0.00001 0.00000 -0.00001 -0.00001 2.04720 A1 1.97871 0.00000 0.00000 -0.00009 -0.00009 1.97861 A2 2.12519 0.00000 0.00000 0.00003 0.00003 2.12522 A3 1.52535 0.00001 0.00000 0.00003 0.00003 1.52538 A4 2.11118 0.00000 0.00000 -0.00004 -0.00004 2.11113 A5 1.78110 0.00001 0.00000 0.00025 0.00025 1.78135 A6 1.74396 -0.00001 0.00000 0.00000 0.00000 1.74396 A7 1.41983 0.00000 0.00000 0.00003 0.00003 1.41986 A8 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A9 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.10678 0.00001 0.00000 0.00007 0.00007 2.10685 A13 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09685 A14 2.12514 0.00000 0.00000 0.00008 0.00008 2.12522 A15 2.11103 0.00000 0.00000 0.00008 0.00008 2.11111 A16 1.74440 -0.00001 0.00000 -0.00034 -0.00034 1.74407 A17 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A18 1.52564 0.00000 0.00000 -0.00024 -0.00024 1.52540 A19 1.78123 0.00000 0.00000 0.00009 0.00009 1.78132 A20 1.41981 0.00000 0.00000 0.00020 0.00020 1.42001 A21 1.57211 0.00000 0.00000 0.00003 0.00003 1.57214 A22 1.56377 0.00001 0.00000 0.00017 0.00017 1.56395 A23 1.91777 0.00000 0.00000 0.00010 0.00010 1.91788 A24 1.99322 0.00000 0.00000 0.00001 0.00001 1.99323 A25 2.10573 0.00000 0.00000 0.00000 0.00000 2.10574 A26 2.11029 0.00000 0.00000 -0.00013 -0.00013 2.11016 A27 1.38560 -0.00001 0.00000 -0.00011 -0.00011 1.38549 A28 1.91803 -0.00001 0.00000 -0.00011 -0.00011 1.91792 A29 1.56405 0.00001 0.00000 0.00000 0.00000 1.56405 A30 1.57246 -0.00001 0.00000 -0.00040 -0.00040 1.57207 A31 2.11009 0.00000 0.00000 0.00002 0.00002 2.11011 A32 2.10564 0.00000 0.00000 0.00011 0.00011 2.10575 A33 1.99316 0.00000 0.00000 0.00008 0.00008 1.99324 A34 1.38558 -0.00001 0.00000 -0.00002 -0.00002 1.38555 D1 -1.38458 -0.00001 0.00000 -0.00031 -0.00031 -1.38489 D2 2.14215 0.00000 0.00000 -0.00001 -0.00001 2.14214 D3 0.39575 0.00000 0.00000 -0.00003 -0.00003 0.39572 D4 2.73963 0.00000 0.00000 -0.00007 -0.00007 2.73956 D5 -0.58433 0.00000 0.00000 0.00008 0.00008 -0.58425 D6 0.01192 0.00000 0.00000 0.00025 0.00025 0.01218 D7 2.97114 0.00001 0.00000 0.00041 0.00041 2.97155 D8 -1.91867 0.00000 0.00000 -0.00004 -0.00004 -1.91871 D9 1.04055 0.00001 0.00000 0.00012 0.00012 1.04067 D10 -2.92212 0.00000 0.00000 0.00014 0.00014 -2.92198 D11 -0.92890 0.00000 0.00000 0.00014 0.00014 -0.92875 D12 1.21678 0.00000 0.00000 0.00010 0.00010 1.21687 D13 -0.94380 0.00000 0.00000 0.00006 0.00006 -0.94374 D14 1.04943 0.00000 0.00000 0.00006 0.00006 1.04949 D15 -3.08809 0.00000 0.00000 0.00002 0.00002 -3.08807 D16 1.23518 0.00000 0.00000 0.00010 0.00010 1.23528 D17 -3.05478 0.00000 0.00000 0.00011 0.00011 -3.05467 D18 -0.90910 0.00000 0.00000 0.00006 0.00006 -0.90905 D19 -0.87152 0.00001 0.00000 0.00020 0.00020 -0.87133 D20 -2.96252 -0.00001 0.00000 -0.00003 -0.00003 -2.96255 D21 -0.00013 0.00000 0.00000 0.00018 0.00018 0.00005 D22 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D23 2.96230 0.00001 0.00000 0.00033 0.00033 2.96264 D24 0.58490 -0.00001 0.00000 -0.00058 -0.00058 0.58432 D25 -2.97159 0.00000 0.00000 -0.00001 -0.00001 -2.97160 D26 -1.04059 -0.00001 0.00000 -0.00010 -0.00010 -1.04069 D27 -2.73911 0.00000 0.00000 -0.00037 -0.00037 -2.73948 D28 -0.01242 0.00000 0.00000 0.00020 0.00020 -0.01222 D29 1.91858 0.00000 0.00000 0.00011 0.00011 1.91869 D30 -2.14272 0.00001 0.00000 0.00056 0.00056 -2.14216 D31 1.38496 0.00000 0.00000 0.00002 0.00002 1.38498 D32 -0.39562 0.00000 0.00000 0.00002 0.00002 -0.39560 D33 0.90844 0.00000 0.00000 0.00015 0.00015 0.90859 D34 3.05407 0.00000 0.00000 0.00014 0.00014 3.05421 D35 -1.23596 0.00000 0.00000 0.00022 0.00022 -1.23573 D36 -1.21747 0.00000 0.00000 0.00013 0.00013 -1.21734 D37 0.92817 0.00000 0.00000 0.00012 0.00012 0.92829 D38 2.92132 0.00000 0.00000 0.00020 0.00020 2.92153 D39 3.08747 0.00000 0.00000 0.00014 0.00014 3.08761 D40 -1.05008 0.00000 0.00000 0.00013 0.00013 -1.04995 D41 0.94308 0.00000 0.00000 0.00021 0.00021 0.94329 D42 0.87069 0.00000 0.00000 0.00021 0.00021 0.87090 D43 0.39884 0.00000 0.00000 -0.00002 -0.00002 0.39881 D44 1.96792 0.00000 0.00000 0.00008 0.00008 1.96800 D45 -1.57494 0.00000 0.00000 -0.00022 -0.00022 -1.57516 D46 0.00040 0.00000 0.00000 -0.00013 -0.00013 0.00027 D47 -1.78016 0.00000 0.00000 -0.00006 -0.00006 -1.78022 D48 1.78939 -0.00001 0.00000 -0.00065 -0.00065 1.78874 D49 -1.78801 0.00000 0.00000 -0.00023 -0.00023 -1.78825 D50 2.71461 0.00000 0.00000 -0.00016 -0.00016 2.71445 D51 0.00097 -0.00001 0.00000 -0.00075 -0.00075 0.00022 D52 1.78053 0.00001 0.00000 0.00009 0.00009 1.78062 D53 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D54 -2.71367 0.00000 0.00000 -0.00043 -0.00043 -2.71410 D55 -0.39870 0.00000 0.00000 0.00001 0.00001 -0.39869 D56 1.57551 0.00000 0.00000 -0.00012 -0.00012 1.57539 D57 -1.96829 0.00000 0.00000 0.00044 0.00044 -1.96785 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.270148D-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) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(9,15) 2.2751 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3962 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9615 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0495 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9217 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.3504 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3428 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7095 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7613 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9532 -DE/DX = 0.0 ! ! A16 A(6,8,14) 99.9469 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3633 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.4128 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0568 -DE/DX = 0.0 ! ! A20 A(8,9,15) 81.3493 -DE/DX = 0.0 ! ! A21 A(1,11,12) 90.0755 -DE/DX = 0.0 ! ! A22 A(1,11,13) 89.5977 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8804 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2033 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.6496 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.9107 -DE/DX = 0.0 ! ! A27 A(2,13,11) 79.389 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.895 -DE/DX = 0.0 ! ! A29 A(8,14,15) 89.6137 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.0955 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.8994 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.644 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.1995 -DE/DX = 0.0 ! ! A34 A(9,15,14) 79.3877 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -79.3305 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 122.7363 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) 22.6746 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9695 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4797 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6832 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.234 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -109.9316 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 59.6192 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -167.4252 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -53.2218 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7161 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -54.0756 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 60.1278 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.9343 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 70.7708 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -175.0258 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -52.0879 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -49.9346 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7399 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0074 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0049 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.7276 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) 33.5122 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) -170.2598 -DE/DX = 0.0 ! ! D26 D(4,6,8,14) -59.6217 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -156.9394 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -0.7114 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9267 -DE/DX = 0.0 ! ! D30 D(6,8,9,15) -122.7686 -DE/DX = 0.0 ! ! D31 D(10,8,9,15) 79.3526 -DE/DX = 0.0 ! ! D32 D(14,8,9,15) -22.6672 -DE/DX = 0.0 ! ! D33 D(6,8,14,11) 52.0496 -DE/DX = 0.0 ! ! D34 D(6,8,14,15) 174.9854 -DE/DX = 0.0 ! ! D35 D(6,8,14,16) -70.8151 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) -69.7558 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) 53.18 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) 167.3795 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) 176.8992 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) -60.165 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) 54.0345 -DE/DX = 0.0 ! ! D42 D(8,9,15,14) 49.8869 -DE/DX = 0.0 ! ! D43 D(1,11,13,2) 22.8516 -DE/DX = 0.0 ! ! D44 D(12,11,13,2) 112.7536 -DE/DX = 0.0 ! ! D45 D(14,11,13,2) -90.2372 -DE/DX = 0.0 ! ! D46 D(1,11,14,8) 0.023 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) -101.9956 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) 102.5242 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) -102.4457 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5357 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0555 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) 102.0169 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0017 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.4819 -DE/DX = 0.0 ! ! D55 D(8,14,15,9) -22.8438 -DE/DX = 0.0 ! ! D56 D(11,14,15,9) 90.27 -DE/DX = 0.0 ! ! D57 D(16,14,15,9) -112.7749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918755 0.355259 -0.002182 2 1 0 -2.158834 0.779886 0.967605 3 1 0 -2.217255 -0.679721 -0.103321 4 6 0 -0.934702 0.892080 -0.806671 5 1 0 -0.452236 0.276711 -1.565569 6 6 0 -0.690195 2.281839 -0.816265 7 1 0 -0.028413 2.685390 -1.582131 8 6 0 -1.430204 3.133003 -0.021432 9 1 0 -1.798160 2.828950 0.953559 10 1 0 -1.357387 4.206285 -0.136955 11 6 0 -3.607609 1.377992 -0.760529 12 1 0 -3.548171 0.800780 -1.675329 13 1 0 -4.218299 0.925773 0.010814 14 6 0 -3.367993 2.738781 -0.769424 15 1 0 -3.785896 3.381991 -0.005144 16 1 0 -3.117895 3.249401 -1.691561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.081903 1.811284 0.000000 4 C 1.379761 2.158504 2.147138 0.000000 5 H 2.145001 3.095583 2.483591 1.089669 0.000000 6 C 2.425655 2.755894 3.407497 1.411136 2.153746 7 H 3.391040 3.830248 4.278071 2.153755 2.445739 8 C 2.820446 2.654478 3.893973 2.425667 3.391045 9 H 2.654643 2.080612 3.688280 2.755981 3.830332 10 H 3.894060 3.688167 4.961205 3.407511 4.278059 11 C 2.115018 2.333051 2.568889 2.717108 3.437629 12 H 2.377585 2.985933 2.536619 2.755563 3.141896 13 H 2.369294 2.275550 2.568037 3.383996 4.133944 14 C 2.893118 2.883853 3.667977 3.054931 3.898369 15 H 3.556309 3.219398 4.355202 3.869291 4.815702 16 H 3.559213 3.753593 4.332627 3.332615 3.994809 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379802 2.145031 0.000000 9 H 2.158516 3.095536 1.085563 0.000000 10 H 2.147114 2.483511 1.081934 1.811229 0.000000 11 C 3.054726 3.898073 2.892650 2.884004 3.667640 12 H 3.331599 3.993638 3.558150 3.753274 4.331696 13 H 3.869172 4.815483 3.556175 3.219926 4.355274 14 C 2.716909 3.437462 2.114222 2.332633 2.568292 15 H 3.384024 4.134105 2.368870 2.275095 2.567974 16 H 2.756093 3.142449 2.377222 2.985822 2.536103 11 12 13 14 15 11 C 0.000000 12 H 1.083313 0.000000 13 H 1.082781 1.818729 0.000000 14 C 1.381753 2.146853 2.149137 0.000000 15 H 2.149047 3.083615 2.494040 1.082814 0.000000 16 H 2.146814 2.486190 3.083539 1.083336 1.818737 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 -0.382172 1.409677 0.509740 2 1 0 -0.065950 1.040212 1.480271 3 1 0 -0.270068 2.480218 0.400703 4 6 0 -1.261596 0.703454 -0.284995 5 1 0 -1.848654 1.219713 -1.044086 6 6 0 -1.259056 -0.707680 -0.285040 7 1 0 -1.844306 -1.226022 -1.044096 8 6 0 -0.376950 -1.410764 0.509576 9 1 0 -0.062375 -1.040397 1.480306 10 1 0 -0.261387 -2.480979 0.400645 11 6 0 1.455318 0.693237 -0.254225 12 1 0 1.290541 1.244920 -1.171865 13 1 0 1.981775 1.250588 0.510377 14 6 0 1.457605 -0.688514 -0.253769 15 1 0 1.986003 -1.243448 0.511299 16 1 0 1.295532 -1.241265 -1.171274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993428 3.8661251 2.4556191 ********************************************************************** 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 -- -1.05765 -0.95268 -0.92621 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95268 -0.92621 -0.80595 -0.75186 1 1 C 1S 0.34931 -0.08971 -0.47052 0.36874 0.04121 2 1PX -0.04130 0.11778 0.05596 0.05830 -0.16474 3 1PY -0.09852 0.04004 -0.01104 0.08505 -0.02339 4 1PZ -0.05784 0.03552 0.05755 0.12099 -0.05073 5 2 H 1S 0.16151 -0.00791 -0.17523 0.23629 -0.03405 6 3 H 1S 0.12144 -0.01646 -0.22679 0.21654 -0.00745 7 4 C 1S 0.42072 -0.30427 -0.28766 -0.26954 0.18333 8 1PX 0.08931 0.01563 -0.08277 0.14954 -0.01632 9 1PY -0.06835 0.06933 -0.20482 0.20426 0.12105 10 1PZ 0.05898 -0.01166 -0.06468 0.17739 0.00862 11 5 H 1S 0.13870 -0.12373 -0.13511 -0.18302 0.11921 12 6 C 1S 0.42074 -0.30386 0.28799 -0.26971 -0.18313 13 1PX 0.08908 0.01601 0.08348 0.15026 0.01570 14 1PY 0.06865 -0.06956 -0.20445 -0.20361 0.12127 15 1PZ 0.05899 -0.01157 0.06468 0.17734 -0.00880 16 7 H 1S 0.13871 -0.12355 0.13525 -0.18311 -0.11904 17 8 C 1S 0.34942 -0.08897 0.47064 0.36860 -0.04149 18 1PX -0.04164 0.11793 -0.05609 0.05867 0.16488 19 1PY 0.09837 -0.03961 -0.01124 -0.08486 -0.02278 20 1PZ -0.05782 0.03541 -0.05755 0.12105 0.05062 21 9 H 1S 0.16155 -0.00763 0.17526 0.23628 0.03385 22 10 H 1S 0.12148 -0.01612 0.22683 0.21648 0.00728 23 11 C 1S 0.27705 0.50605 -0.11979 -0.12819 -0.40897 24 1PX -0.04581 0.04510 0.03290 -0.05752 -0.03642 25 1PY -0.06296 -0.14400 -0.08499 0.08297 -0.27851 26 1PZ 0.01258 -0.00507 -0.01090 0.06218 0.00326 27 12 H 1S 0.11893 0.19656 -0.08224 -0.05953 -0.27194 28 13 H 1S 0.11321 0.21060 -0.07953 -0.01914 -0.28971 29 14 C 1S 0.27712 0.50625 0.11897 -0.12785 0.40899 30 1PX -0.04604 0.04461 -0.03275 -0.05727 0.03750 31 1PY 0.06277 0.14401 -0.08537 -0.08336 -0.27834 32 1PZ 0.01255 -0.00515 0.01096 0.06224 -0.00313 33 15 H 1S 0.11325 0.21074 0.07917 -0.01892 0.28969 34 16 H 1S 0.11894 0.19671 0.08191 -0.05933 0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23980 -0.06010 -0.00923 -0.00421 -0.02871 2 1PX 0.14972 0.01605 0.08302 0.24078 -0.00987 3 1PY 0.11942 -0.34619 0.09891 0.04849 -0.04958 4 1PZ 0.25299 0.15539 0.15874 0.30683 -0.14780 5 2 H 1S 0.24392 0.14806 0.10458 0.23687 -0.10516 6 3 H 1S 0.18741 -0.26314 0.05775 0.03521 -0.03424 7 4 C 1S -0.28059 -0.00137 0.02503 -0.01986 0.01983 8 1PX 0.07076 0.13074 -0.20756 -0.18597 0.14061 9 1PY -0.16652 -0.29699 -0.03839 -0.28645 -0.05504 10 1PZ 0.11740 0.23165 -0.13235 -0.15999 0.07116 11 5 H 1S -0.25961 -0.24391 0.13829 0.04717 -0.10246 12 6 C 1S 0.28062 -0.00137 0.02509 -0.01989 0.01975 13 1PX -0.07017 0.12968 -0.20775 -0.18705 0.14008 14 1PY -0.16673 0.29744 0.03761 0.28579 0.05550 15 1PZ -0.11743 0.23165 -0.13234 -0.15999 0.07069 16 7 H 1S 0.25963 -0.24390 0.13835 0.04717 -0.10212 17 8 C 1S -0.23980 -0.06009 -0.00926 -0.00424 -0.02885 18 1PX -0.15007 0.01483 0.08330 0.24095 -0.00982 19 1PY 0.11890 0.34624 -0.09856 -0.04777 0.04854 20 1PZ -0.25301 0.15540 0.15884 0.30676 -0.14810 21 9 H 1S -0.24393 0.14805 0.10465 0.23679 -0.10560 22 10 H 1S -0.18739 -0.26314 0.05767 0.03526 -0.03355 23 11 C 1S -0.14380 -0.01035 -0.00302 -0.02075 -0.02207 24 1PX -0.03164 -0.00543 0.20010 -0.11012 0.11481 25 1PY -0.09379 -0.09574 0.04520 0.19071 0.56151 26 1PZ 0.04972 0.13630 0.42615 -0.22217 0.02987 27 12 H 1S -0.12476 -0.11914 -0.24206 0.19885 0.16992 28 13 H 1S -0.07769 0.02114 0.28217 -0.07450 0.25529 29 14 C 1S 0.14383 -0.01030 -0.00306 -0.02077 -0.02208 30 1PX 0.03207 -0.00577 0.20017 -0.10939 0.11672 31 1PY -0.09355 0.09579 -0.04423 -0.19121 -0.56110 32 1PZ -0.04974 0.13631 0.42624 -0.22197 0.03001 33 15 H 1S 0.07764 0.02122 0.28218 -0.07448 0.25514 34 16 H 1S 0.12476 -0.11917 -0.24207 0.19875 0.17010 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05075 0.00703 0.05267 -0.00577 0.01051 2 1PX 0.08684 0.31273 -0.11401 0.07492 -0.10574 3 1PY 0.48478 0.04671 0.01103 -0.32982 0.05629 4 1PZ -0.11793 -0.22620 -0.29464 0.03775 -0.23679 5 2 H 1S -0.18684 -0.09119 -0.20040 0.15876 -0.18430 6 3 H 1S 0.34735 0.08488 0.05365 -0.26974 0.06226 7 4 C 1S -0.06367 -0.02309 -0.06557 -0.04694 -0.02034 8 1PX -0.14249 0.28498 0.25114 0.04148 0.14736 9 1PY 0.00363 -0.18447 -0.02472 0.38709 0.00596 10 1PZ -0.20136 -0.27598 0.20679 -0.19867 0.13712 11 5 H 1S 0.12678 -0.05463 -0.27254 0.22271 -0.16164 12 6 C 1S 0.06370 -0.02312 0.06556 -0.04701 0.02020 13 1PX 0.14302 0.28410 -0.25129 0.04341 -0.14702 14 1PY 0.00447 0.18550 -0.02609 -0.38693 0.00480 15 1PZ 0.20126 -0.27628 -0.20661 -0.19833 -0.13788 16 7 H 1S -0.12705 -0.05441 0.27272 0.22219 0.16210 17 8 C 1S 0.05069 0.00702 -0.05272 -0.00569 -0.01049 18 1PX -0.08829 0.31314 0.11367 0.07361 0.10609 19 1PY 0.48453 -0.04597 0.01165 0.33001 0.05742 20 1PZ 0.11749 -0.22635 0.29481 0.03690 0.23676 21 9 H 1S 0.18656 -0.09140 0.20051 0.15814 0.18470 22 10 H 1S -0.34736 0.08512 -0.05390 -0.26961 -0.06283 23 11 C 1S -0.02242 -0.01004 0.00111 -0.00359 0.00032 24 1PX -0.00032 -0.30326 -0.11913 -0.16877 0.15819 25 1PY -0.00295 -0.03460 0.00163 0.10844 0.00141 26 1PZ -0.04542 0.18920 -0.26988 0.04890 0.37590 27 12 H 1S 0.02464 -0.09140 0.19986 0.03161 -0.27947 28 13 H 1S -0.03476 -0.02520 -0.20540 0.00861 0.28234 29 14 C 1S 0.02235 -0.01001 -0.00109 -0.00354 -0.00034 30 1PX 0.00027 -0.30334 0.11909 -0.16821 -0.15872 31 1PY -0.00414 0.03368 0.00204 -0.10899 0.00053 32 1PZ 0.04553 0.18971 0.26974 0.04965 -0.37577 33 15 H 1S 0.03524 -0.02486 0.20542 0.00910 -0.28246 34 16 H 1S -0.02428 -0.09194 -0.19967 0.03105 0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01733 0.03065 0.09827 1 1 C 1S 0.05844 0.04318 0.08131 -0.01796 -0.04918 2 1PX 0.46900 0.02512 0.48005 0.03175 -0.34793 3 1PY -0.16023 -0.03471 -0.14403 0.00601 0.09764 4 1PZ -0.26345 0.04823 -0.28364 -0.02242 0.17982 5 2 H 1S 0.00877 0.09685 -0.01178 -0.07277 0.01734 6 3 H 1S -0.04154 -0.00783 -0.00704 -0.00185 -0.02134 7 4 C 1S 0.00034 -0.00640 0.00422 0.01681 -0.05371 8 1PX 0.21401 0.33728 -0.22795 -0.34441 0.30360 9 1PY -0.03534 -0.02051 0.04693 0.00884 -0.00231 10 1PZ -0.26055 -0.29110 0.20818 0.29324 -0.29844 11 5 H 1S 0.05392 0.00548 0.03360 -0.01090 0.00105 12 6 C 1S -0.00063 -0.00639 0.00428 -0.01680 0.05373 13 1PX -0.19888 0.34623 -0.22970 0.34294 -0.30363 14 1PY -0.03523 0.02330 -0.04783 0.00980 -0.00345 15 1PZ 0.24756 -0.30221 0.20982 -0.29197 0.29858 16 7 H 1S -0.05358 0.00781 0.03354 0.01111 -0.00098 17 8 C 1S -0.05663 0.04572 0.08133 0.01848 0.04935 18 1PX -0.46671 0.04521 0.47950 -0.02867 0.34799 19 1PY -0.16010 0.04173 0.14559 0.00685 0.09895 20 1PZ 0.26514 0.03685 -0.28358 0.02057 -0.17996 21 9 H 1S -0.00448 0.09722 -0.01227 0.07277 -0.01735 22 10 H 1S 0.04115 -0.00957 -0.00711 0.00186 0.02131 23 11 C 1S -0.02717 -0.07449 -0.04558 0.06991 0.05842 24 1PX -0.20771 0.48206 0.21596 -0.48656 -0.34848 25 1PY -0.02519 -0.09871 -0.04204 0.06936 0.05574 26 1PZ 0.10491 -0.18813 -0.09158 0.19669 0.14645 27 12 H 1S -0.07609 -0.02181 -0.04260 -0.03135 -0.00194 28 13 H 1S -0.05244 -0.00902 -0.04843 -0.04321 0.00073 29 14 C 1S 0.02389 -0.07572 -0.04519 -0.07034 -0.05858 30 1PX 0.22834 0.47224 0.21246 0.48765 0.34862 31 1PY -0.02015 0.10124 0.04228 0.07124 0.05696 32 1PZ -0.11283 -0.18315 -0.09012 -0.19708 -0.14641 33 15 H 1S 0.05201 -0.01116 -0.04870 0.04290 -0.00085 34 16 H 1S 0.07518 -0.02515 -0.04289 0.03122 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21009 0.21629 1 1 C 1S -0.03950 -0.14401 0.02897 -0.01895 -0.14527 2 1PX 0.12963 0.22011 -0.00098 0.00916 0.10869 3 1PY 0.22599 0.08978 0.00215 0.03994 0.40403 4 1PZ 0.02689 0.31185 0.00536 -0.01828 -0.07995 5 2 H 1S 0.07520 -0.20581 -0.01922 0.03873 0.28598 6 3 H 1S -0.24684 0.04542 -0.02665 -0.02795 -0.29820 7 4 C 1S -0.14347 0.07208 0.00642 0.02403 0.24181 8 1PX 0.05604 0.29656 0.00670 0.00113 0.07194 9 1PY 0.56931 0.06301 -0.03689 0.01761 0.15100 10 1PZ 0.04729 0.29520 -0.00627 0.00465 0.06961 11 5 H 1S -0.11082 0.31068 0.01438 -0.02088 -0.16614 12 6 C 1S 0.14335 0.07230 -0.00612 0.02413 0.24218 13 1PX -0.05834 0.29688 -0.00654 0.00122 0.07258 14 1PY 0.56918 -0.06156 -0.03715 -0.01685 -0.15040 15 1PZ -0.04747 0.29512 0.00639 0.00452 0.06967 16 7 H 1S 0.11066 0.31071 -0.01459 -0.02064 -0.16619 17 8 C 1S 0.03960 -0.14405 -0.02938 -0.01839 -0.14539 18 1PX -0.13060 0.22038 0.00112 0.00925 0.11018 19 1PY 0.22575 -0.08886 0.00172 -0.03999 -0.40387 20 1PZ -0.02711 0.31195 -0.00567 -0.01834 -0.08003 21 9 H 1S -0.07510 -0.20592 0.01983 0.03853 0.28614 22 10 H 1S 0.24695 0.04565 0.02649 -0.02851 -0.29830 23 11 C 1S -0.01088 0.00309 -0.20551 -0.02304 -0.01620 24 1PX 0.00023 -0.01143 0.06549 -0.17274 0.00059 25 1PY 0.02358 0.00180 0.62732 -0.02743 -0.01598 26 1PZ -0.00051 -0.00454 -0.02990 -0.39889 0.04768 27 12 H 1S -0.00328 -0.00745 -0.16990 -0.36412 0.06323 28 13 H 1S -0.00907 0.00540 -0.16157 0.41378 -0.02807 29 14 C 1S 0.01086 0.00309 0.20488 -0.02680 -0.01616 30 1PX -0.00030 -0.01143 -0.07082 -0.17143 0.00039 31 1PY 0.02359 -0.00191 0.62761 0.01520 0.01640 32 1PZ 0.00050 -0.00452 0.02223 -0.39975 0.04770 33 15 H 1S 0.00909 0.00534 0.16925 0.41101 -0.02790 34 16 H 1S 0.00331 -0.00746 0.16341 -0.36732 0.06339 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21335 0.16684 0.39960 -0.00855 0.18663 2 1PX 0.23194 0.01946 0.04567 0.01074 0.05053 3 1PY 0.03925 -0.11595 0.14254 -0.01559 0.36978 4 1PZ 0.34142 0.15111 0.14477 -0.01121 -0.00749 5 2 H 1S -0.20143 -0.31412 -0.32123 -0.00293 -0.02500 6 3 H 1S 0.14842 0.00158 -0.38422 0.00049 -0.43422 7 4 C 1S 0.35226 -0.34042 -0.00646 -0.07382 0.15180 8 1PX 0.24869 0.13149 -0.05825 0.04251 0.07903 9 1PY 0.03156 0.05542 -0.03313 -0.00445 -0.28392 10 1PZ 0.17396 0.15567 -0.08048 0.07033 0.10147 11 5 H 1S -0.04814 0.39994 -0.05167 0.11413 0.10972 12 6 C 1S -0.35226 0.34008 -0.00609 0.07398 -0.15077 13 1PX -0.24870 -0.13169 -0.05839 -0.04248 -0.07825 14 1PY 0.03068 0.05519 0.03323 -0.00474 -0.28498 15 1PZ -0.17379 -0.15558 -0.08058 -0.07033 -0.10189 16 7 H 1S 0.04831 -0.39956 -0.05188 -0.11430 -0.11105 17 8 C 1S 0.21332 -0.16687 0.39972 0.00819 -0.18663 18 1PX -0.23204 -0.01916 0.04604 -0.01071 -0.05129 19 1PY 0.03827 -0.11579 -0.14276 -0.01556 0.36969 20 1PZ -0.34138 -0.15135 0.14483 0.01117 0.00821 21 9 H 1S 0.20145 0.31423 -0.32120 0.00319 0.02439 22 10 H 1S -0.14857 -0.00138 -0.38456 -0.00019 0.43430 23 11 C 1S -0.00717 0.08897 0.09909 -0.47062 0.02670 24 1PX -0.01919 0.03857 0.02235 -0.13203 -0.00496 25 1PY 0.00759 -0.02368 0.06816 0.03087 -0.04019 26 1PZ 0.00283 0.01461 -0.01957 -0.06253 -0.02922 27 12 H 1S 0.00451 -0.03590 -0.10351 0.25273 -0.01891 28 13 H 1S 0.00309 -0.07174 -0.07825 0.40772 0.02336 29 14 C 1S 0.00714 -0.08901 0.09941 0.47085 -0.02648 30 1PX 0.01923 -0.03850 0.02269 0.13207 0.00510 31 1PY 0.00768 -0.02379 -0.06774 0.03122 -0.04032 32 1PZ -0.00270 -0.01451 -0.01963 0.06241 0.02918 33 15 H 1S -0.00318 0.07171 -0.07826 -0.40790 -0.02351 34 16 H 1S -0.00436 0.03602 -0.10363 -0.25305 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09264 0.00262 0.10164 -0.31177 2 1PX -0.12680 -0.00396 0.04627 -0.02365 3 1PY 0.14361 -0.02453 -0.01078 0.08961 4 1PZ -0.22884 0.01120 0.05668 -0.17363 5 2 H 1S 0.17212 -0.01776 -0.12800 0.38447 6 3 H 1S -0.19986 0.02348 -0.06204 0.10423 7 4 C 1S -0.29791 -0.01244 0.01768 -0.06275 8 1PX 0.06857 -0.01088 -0.03833 0.19811 9 1PY -0.24376 0.02387 0.01451 -0.05170 10 1PZ 0.12834 -0.01438 -0.02834 0.26132 11 5 H 1S 0.39647 -0.01160 -0.05100 0.28378 12 6 C 1S -0.29846 0.01286 0.01744 0.06280 13 1PX 0.06759 0.00970 -0.03872 -0.19788 14 1PY 0.24310 0.02355 -0.01538 -0.05242 15 1PZ 0.12816 0.01356 -0.02896 -0.26127 16 7 H 1S 0.39634 0.01022 -0.05160 -0.28378 17 8 C 1S 0.09213 0.00038 0.10188 0.31157 18 1PX -0.12639 0.00534 0.04612 0.02321 19 1PY -0.14288 -0.02424 0.01168 0.08958 20 1PZ -0.22861 -0.00965 0.05712 0.17358 21 9 H 1S 0.17192 0.01410 -0.12871 -0.38423 22 10 H 1S -0.19852 -0.02535 -0.06140 -0.10417 23 11 C 1S -0.04515 0.10265 -0.36083 0.06487 24 1PX -0.00372 -0.16472 -0.04945 -0.01037 25 1PY -0.03325 -0.00964 -0.27301 0.01624 26 1PZ 0.00746 -0.45052 0.05395 0.00115 27 12 H 1S 0.04569 -0.42115 0.38037 -0.05675 28 13 H 1S 0.04092 0.27572 0.32771 -0.05606 29 14 C 1S -0.04493 -0.11287 -0.35750 -0.06467 30 1PX -0.00382 0.16298 -0.05512 0.01033 31 1PY 0.03311 -0.00102 0.27278 0.01612 32 1PZ 0.00747 0.45173 0.04103 -0.00121 33 15 H 1S 0.04067 -0.26608 0.33504 0.05590 34 16 H 1S 0.04549 0.43158 0.36801 0.05652 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03113 0.98523 3 1PY 0.03054 -0.00311 1.08812 4 1PZ 0.03545 0.02445 -0.04788 1.07118 5 2 H 1S 0.55217 0.24733 -0.30607 0.70772 0.85079 6 3 H 1S 0.55288 0.07154 0.80682 -0.10572 -0.00635 7 4 C 1S 0.29854 -0.33360 -0.25667 -0.27033 0.00167 8 1PX 0.36365 0.19742 -0.34374 -0.51625 -0.02991 9 1PY 0.23947 -0.30618 -0.06761 -0.18164 -0.00612 10 1PZ 0.25178 -0.62737 -0.12873 0.07687 0.00069 11 5 H 1S -0.01270 0.01419 0.00704 0.02011 0.07758 12 6 C 1S -0.00277 0.00240 0.01311 -0.00891 -0.01653 13 1PX 0.00711 0.00219 -0.01879 0.01477 0.03886 14 1PY -0.00747 0.02564 0.01553 0.00072 -0.01700 15 1PZ -0.01581 0.02081 0.00117 -0.01490 -0.03441 16 7 H 1S 0.03982 -0.05908 -0.02677 -0.02000 0.00759 17 8 C 1S -0.03376 -0.04149 0.02941 0.01854 0.00452 18 1PX -0.04130 -0.22926 0.07184 0.12785 0.00082 19 1PY -0.02953 -0.07274 0.02699 0.04485 0.01641 20 1PZ 0.01848 0.12799 -0.04439 -0.11506 0.00243 21 9 H 1S 0.00453 0.00090 -0.01640 0.00241 0.04883 22 10 H 1S 0.01343 0.01325 -0.00994 -0.00219 0.00060 23 11 C 1S 0.01370 0.10901 -0.04807 -0.06667 0.00531 24 1PX -0.13451 -0.40026 0.14851 0.22214 -0.02223 25 1PY 0.01919 0.08515 -0.01697 -0.04955 -0.00139 26 1PZ 0.04803 0.17395 -0.05773 -0.09431 0.01235 27 12 H 1S 0.00666 0.01388 -0.00269 -0.01078 0.00106 28 13 H 1S -0.00043 0.02491 -0.00036 -0.01253 0.00609 29 14 C 1S -0.00427 0.00869 0.00409 -0.01256 -0.00852 30 1PX 0.03243 0.00873 -0.00738 0.01812 0.05378 31 1PY 0.00097 -0.02249 0.01013 0.01458 0.00743 32 1PZ -0.01397 -0.00305 0.00281 -0.00977 -0.01920 33 15 H 1S 0.00896 0.03442 -0.01412 -0.02080 0.00585 34 16 H 1S 0.00883 0.03348 -0.01338 -0.01844 0.00253 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX -0.01601 -0.05284 1.00963 9 1PY -0.00255 0.02889 -0.02690 0.99298 10 1PZ -0.00268 -0.03460 0.00530 -0.02303 1.05066 11 5 H 1S -0.01991 0.56720 -0.42618 0.37931 -0.56412 12 6 C 1S 0.04892 0.28489 -0.01575 -0.48759 0.03091 13 1PX -0.00322 -0.01749 0.36985 0.01543 -0.24253 14 1PY 0.06704 0.48753 -0.01175 -0.64804 0.01605 15 1PZ 0.00973 0.03092 -0.24252 -0.01698 0.31159 16 7 H 1S -0.01274 -0.01954 0.00764 0.01996 -0.01002 17 8 C 1S 0.01343 -0.00277 0.00708 0.00749 -0.01580 18 1PX 0.01319 0.00244 0.00221 -0.02569 0.02080 19 1PY 0.00998 -0.01311 0.01874 0.01550 -0.00110 20 1PZ -0.00217 -0.00890 0.01477 -0.00066 -0.01488 21 9 H 1S 0.00060 -0.01652 0.03882 0.01714 -0.03442 22 10 H 1S 0.00219 0.04892 -0.00296 -0.06705 0.00971 23 11 C 1S -0.00497 -0.00181 -0.02101 0.00425 0.02365 24 1PX 0.00255 0.00221 -0.00765 -0.00052 0.01319 25 1PY 0.00107 -0.00067 -0.02389 0.00595 0.02097 26 1PZ -0.00025 0.00571 -0.00275 0.00784 0.00325 27 12 H 1S 0.00619 0.00072 -0.02819 0.00423 0.02074 28 13 H 1S 0.00682 0.00801 -0.03163 0.00789 0.03352 29 14 C 1S 0.00902 -0.00625 -0.03937 0.00573 0.02951 30 1PX 0.00541 0.01330 0.21609 -0.02283 -0.17246 31 1PY 0.01366 0.00014 0.02968 -0.00577 -0.02490 32 1PZ -0.00214 -0.00547 -0.08619 0.01094 0.06732 33 15 H 1S -0.00197 0.00203 0.00866 -0.00210 -0.00720 34 16 H 1S -0.00233 0.00161 0.00248 0.00099 -0.00105 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10058 13 1PX 0.00771 -0.05275 1.00947 14 1PY -0.01994 -0.02909 0.02697 0.99318 15 1PZ -0.01001 -0.03459 0.00517 0.02303 1.05074 16 7 H 1S -0.01510 0.56721 -0.42484 -0.38082 -0.56411 17 8 C 1S 0.03981 0.29851 0.36464 -0.23813 0.25162 18 1PX -0.05918 -0.33456 0.19489 0.30718 -0.62780 19 1PY 0.02656 0.25549 0.34467 -0.06530 0.12650 20 1PZ -0.01999 -0.27029 -0.51677 0.17975 0.07687 21 9 H 1S 0.00759 0.00167 -0.02996 0.00601 0.00071 22 10 H 1S -0.01274 -0.01342 -0.01605 0.00248 -0.00265 23 11 C 1S 0.00421 -0.00625 -0.03932 -0.00587 0.02949 24 1PX -0.02533 0.01329 0.21632 0.02367 -0.17275 25 1PY 0.00139 -0.00010 -0.02896 -0.00581 0.02436 26 1PZ 0.00862 -0.00548 -0.08631 -0.01127 0.06746 27 12 H 1S 0.00669 0.00161 0.00248 -0.00098 -0.00104 28 13 H 1S 0.00015 0.00203 0.00864 0.00213 -0.00719 29 14 C 1S 0.00346 -0.00180 -0.02101 -0.00434 0.02368 30 1PX -0.00329 0.00222 -0.00771 0.00046 0.01327 31 1PY -0.00007 0.00068 0.02386 0.00604 -0.02094 32 1PZ 0.00160 0.00571 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0.00666 0.01387 0.00274 -0.01078 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86535 23 11 C 1S -0.00851 0.00904 1.11901 24 1PX 0.05390 0.00548 0.01104 1.02282 25 1PY -0.00726 -0.01367 0.05839 0.00965 1.02278 26 1PZ -0.01926 -0.00215 -0.00610 0.03903 -0.00805 27 12 H 1S 0.00252 -0.00233 0.55444 -0.14509 0.39604 28 13 H 1S 0.00584 -0.00197 0.55475 0.38308 0.39949 29 14 C 1S 0.00530 -0.00498 0.30558 -0.07321 -0.49442 30 1PX -0.02222 0.00257 -0.07473 0.66159 -0.04963 31 1PY 0.00132 -0.00106 0.49422 0.05397 -0.64642 32 1PZ 0.01233 -0.00025 0.03007 -0.22451 0.01994 33 15 H 1S 0.00608 0.00681 -0.00971 0.01900 0.01502 34 16 H 1S 0.00106 0.00618 -0.00745 0.01686 0.01204 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69525 0.85615 28 13 H 1S 0.59504 -0.01058 0.86254 29 14 C 1S 0.03048 -0.00745 -0.00972 1.11899 30 1PX -0.22461 0.01683 0.01903 0.01121 1.02286 31 1PY -0.02020 -0.01200 -0.01499 -0.05835 -0.00966 32 1PZ 0.19341 0.00267 -0.01895 -0.00605 0.03900 33 15 H 1S -0.01898 0.07693 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00963 9 1PY 0.99298 10 1PZ 1.05066 11 5 H 1S 0.86250 12 6 C 1S 1.10058 13 1PX 1.00947 14 1PY 0.99318 15 1PZ 1.05074 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98512 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86535 23 11 C 1S 1.11901 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.85615 28 13 H 1S 0.86254 29 14 C 1S 1.11899 30 1PX 1.02286 31 1PY 1.02272 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268504 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153843 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153972 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 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856151 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 0.862543 0.000000 0.000000 0.000000 14 C 0.000000 4.280280 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856152 Mulliken charges: 1 1 C -0.268504 2 H 0.149210 3 H 0.134665 4 C -0.153843 5 H 0.137498 6 C -0.153972 7 H 0.137507 8 C -0.268378 9 H 0.149197 10 H 0.134648 11 C -0.280347 12 H 0.143849 13 H 0.137457 14 C -0.280280 15 H 0.137445 16 H 0.143848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016345 6 C -0.016465 8 C 0.015467 11 C 0.000959 14 C 0.001013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0004 Z= 0.1476 Tot= 0.5522 N-N= 1.440470200701D+02 E-N=-2.461440483921D+02 KE=-2.102707506369D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057653 -1.075203 2 O -0.952676 -0.971438 3 O -0.926213 -0.941263 4 O -0.805955 -0.818318 5 O -0.751856 -0.777575 6 O -0.656485 -0.680198 7 O -0.619260 -0.613089 8 O -0.588255 -0.586485 9 O -0.530466 -0.499579 10 O -0.512348 -0.489812 11 O -0.501744 -0.505156 12 O -0.462303 -0.453832 13 O -0.461052 -0.480586 14 O -0.440210 -0.447700 15 O -0.429247 -0.457705 16 O -0.327551 -0.360865 17 O -0.325324 -0.354733 18 V 0.017331 -0.260063 19 V 0.030655 -0.254568 20 V 0.098266 -0.218326 21 V 0.184947 -0.168035 22 V 0.193659 -0.188120 23 V 0.209695 -0.151708 24 V 0.210092 -0.237060 25 V 0.216294 -0.211606 26 V 0.218227 -0.178893 27 V 0.224918 -0.243705 28 V 0.229015 -0.244548 29 V 0.234954 -0.245850 30 V 0.238253 -0.189024 31 V 0.239729 -0.207085 32 V 0.244451 -0.201758 33 V 0.244615 -0.228600 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707506369D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C6H10|YTS15|14-Nov-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.918755225,0.35 52587644,-0.0021816809|H,-2.158833624,0.7798859216,0.9676047623|H,-2.2 172546059,-0.6797213062,-0.1033208941|C,-0.9347016671,0.8920801882,-0. 8066707682|H,-0.452236083,0.2767107932,-1.5655693639|C,-0.6901951945,2 .2818388294,-0.8162650126|H,-0.0284125021,2.6853904169,-1.5821314603|C ,-1.4302036418,3.133003185,-0.0214315202|H,-1.7981603848,2.8289500836, 0.953558622|H,-1.3573866031,4.206284738,-0.1369548846|C,-3.6076091063, 1.3779921614,-0.7605285449|H,-3.5481712026,0.8007802846,-1.6753293676| H,-4.2182987613,0.9257729003,0.0108141508|C,-3.367993442,2.7387813999, -0.7694241966|H,-3.785896027,3.3819912818,-0.0051441624|H,-3.117895329 4,3.2494007579,-1.6915606788||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128602|RMSD=1.604e-009|RMSF=1.998e-005|Dipole=-0.2057516,0.0368148,0. 0592436|PG=C01 [X(C6H10)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:21:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.918755225,0.3552587644,-0.0021816809 H,0,-2.158833624,0.7798859216,0.9676047623 H,0,-2.2172546059,-0.6797213062,-0.1033208941 C,0,-0.9347016671,0.8920801882,-0.8066707682 H,0,-0.452236083,0.2767107932,-1.5655693639 C,0,-0.6901951945,2.2818388294,-0.8162650126 H,0,-0.0284125021,2.6853904169,-1.5821314603 C,0,-1.4302036418,3.133003185,-0.0214315202 H,0,-1.7981603848,2.8289500836,0.953558622 H,0,-1.3573866031,4.206284738,-0.1369548846 C,0,-3.6076091063,1.3779921614,-0.7605285449 H,0,-3.5481712026,0.8007802846,-1.6753293676 H,0,-4.2182987613,0.9257729003,0.0108141508 C,0,-3.367993442,2.7387813999,-0.7694241966 H,0,-3.785896027,3.3819912818,-0.0051441624 H,0,-3.1178953294,3.2494007579,-1.6915606788 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) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2756 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.2751 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3715 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3962 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9615 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0495 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9217 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 81.3504 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1415 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7115 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3428 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7095 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.1415 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.7613 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.9532 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 99.9469 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3633 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 87.4128 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 102.0568 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 81.3493 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 90.0755 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 89.5977 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.8804 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2033 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.6496 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.9107 calculate D2E/DX2 analytically ! ! A27 A(2,13,11) 79.389 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.895 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 89.6137 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 90.0955 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.8994 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.644 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1995 calculate D2E/DX2 analytically ! ! A34 A(9,15,14) 79.3877 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -79.3305 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 122.7363 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) 22.6746 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9695 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4797 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6832 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.234 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -109.9316 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 59.6192 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -167.4252 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -53.2218 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 69.7161 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -54.0756 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 60.1278 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -176.9343 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 70.7708 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -175.0258 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -52.0879 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -49.9346 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7399 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -0.0074 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -0.0049 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.7276 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 33.5122 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.2598 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,14) -59.6217 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -156.9394 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -0.7114 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,14) 109.9267 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,15) -122.7686 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,15) 79.3526 calculate D2E/DX2 analytically ! ! D32 D(14,8,9,15) -22.6672 calculate D2E/DX2 analytically ! ! D33 D(6,8,14,11) 52.0496 calculate D2E/DX2 analytically ! ! D34 D(6,8,14,15) 174.9854 calculate D2E/DX2 analytically ! ! D35 D(6,8,14,16) -70.8151 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) -69.7558 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) 53.18 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) 167.3795 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) 176.8992 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) -60.165 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) 54.0345 calculate D2E/DX2 analytically ! ! D42 D(8,9,15,14) 49.8869 calculate D2E/DX2 analytically ! ! D43 D(1,11,13,2) 22.8516 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,2) 112.7536 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,2) -90.2372 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,8) 0.023 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) -101.9956 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) 102.5242 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) -102.4457 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.5357 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0555 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) 102.0169 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.4819 calculate D2E/DX2 analytically ! ! D55 D(8,14,15,9) -22.8438 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,9) 90.27 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,9) -112.7749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918755 0.355259 -0.002182 2 1 0 -2.158834 0.779886 0.967605 3 1 0 -2.217255 -0.679721 -0.103321 4 6 0 -0.934702 0.892080 -0.806671 5 1 0 -0.452236 0.276711 -1.565569 6 6 0 -0.690195 2.281839 -0.816265 7 1 0 -0.028413 2.685390 -1.582131 8 6 0 -1.430204 3.133003 -0.021432 9 1 0 -1.798160 2.828950 0.953559 10 1 0 -1.357387 4.206285 -0.136955 11 6 0 -3.607609 1.377992 -0.760529 12 1 0 -3.548171 0.800780 -1.675329 13 1 0 -4.218299 0.925773 0.010814 14 6 0 -3.367993 2.738781 -0.769424 15 1 0 -3.785896 3.381991 -0.005144 16 1 0 -3.117895 3.249401 -1.691561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.081903 1.811284 0.000000 4 C 1.379761 2.158504 2.147138 0.000000 5 H 2.145001 3.095583 2.483591 1.089669 0.000000 6 C 2.425655 2.755894 3.407497 1.411136 2.153746 7 H 3.391040 3.830248 4.278071 2.153755 2.445739 8 C 2.820446 2.654478 3.893973 2.425667 3.391045 9 H 2.654643 2.080612 3.688280 2.755981 3.830332 10 H 3.894060 3.688167 4.961205 3.407511 4.278059 11 C 2.115018 2.333051 2.568889 2.717108 3.437629 12 H 2.377585 2.985933 2.536619 2.755563 3.141896 13 H 2.369294 2.275550 2.568037 3.383996 4.133944 14 C 2.893118 2.883853 3.667977 3.054931 3.898369 15 H 3.556309 3.219398 4.355202 3.869291 4.815702 16 H 3.559213 3.753593 4.332627 3.332615 3.994809 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379802 2.145031 0.000000 9 H 2.158516 3.095536 1.085563 0.000000 10 H 2.147114 2.483511 1.081934 1.811229 0.000000 11 C 3.054726 3.898073 2.892650 2.884004 3.667640 12 H 3.331599 3.993638 3.558150 3.753274 4.331696 13 H 3.869172 4.815483 3.556175 3.219926 4.355274 14 C 2.716909 3.437462 2.114222 2.332633 2.568292 15 H 3.384024 4.134105 2.368870 2.275095 2.567974 16 H 2.756093 3.142449 2.377222 2.985822 2.536103 11 12 13 14 15 11 C 0.000000 12 H 1.083313 0.000000 13 H 1.082781 1.818729 0.000000 14 C 1.381753 2.146853 2.149137 0.000000 15 H 2.149047 3.083615 2.494040 1.082814 0.000000 16 H 2.146814 2.486190 3.083539 1.083336 1.818737 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 -0.382172 1.409677 0.509740 2 1 0 -0.065950 1.040212 1.480271 3 1 0 -0.270068 2.480218 0.400703 4 6 0 -1.261596 0.703454 -0.284995 5 1 0 -1.848654 1.219713 -1.044086 6 6 0 -1.259056 -0.707680 -0.285040 7 1 0 -1.844306 -1.226022 -1.044096 8 6 0 -0.376950 -1.410764 0.509576 9 1 0 -0.062375 -1.040397 1.480306 10 1 0 -0.261387 -2.480979 0.400645 11 6 0 1.455318 0.693237 -0.254225 12 1 0 1.290541 1.244920 -1.171865 13 1 0 1.981775 1.250588 0.510377 14 6 0 1.457605 -0.688514 -0.253769 15 1 0 1.986003 -1.243448 0.511299 16 1 0 1.295532 -1.241265 -1.171274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993428 3.8661251 2.4556191 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.722201264702 2.663903943796 0.963268594903 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 -0.124627590822 1.965716397899 2.797306639452 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 -0.510355217471 4.686933663947 0.757219682482 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 -2.384070711074 1.329334646274 -0.538563126829 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 -3.493450106496 2.304923476678 -1.973036336984 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 -2.379271938284 -1.337321433505 -0.538647317138 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 -3.485232371168 -2.316845735320 -1.973056275044 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 -0.712332569932 -2.665957970592 0.962959347528 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 -0.117871553762 -1.966064722514 2.797373003660 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 -0.493950084341 -4.688371528952 0.757109663445 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 2.750152981074 1.310028683170 -0.480416193515 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 2.438769421000 2.352557711024 -2.214503052375 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 3.745011387000 2.363269077808 0.964473655106 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 2.754473984876 -1.301102897921 -0.479553806222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.753002442323 -2.349776393782 0.966214695337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.448200781991 -2.345651774114 -2.213386667432 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 144.0470200701 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\yts15\Desktop\Transition States\Exercise\TS_2_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860207640 A.U. after 2 cycles NFock= 1 Conv=0.13D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-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=4.56D-08 Max=6.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=1.43D-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 -- -1.05765 -0.95268 -0.92621 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95268 -0.92621 -0.80595 -0.75186 1 1 C 1S 0.34931 -0.08971 -0.47052 0.36874 0.04121 2 1PX -0.04130 0.11778 0.05596 0.05830 -0.16474 3 1PY -0.09852 0.04004 -0.01104 0.08505 -0.02339 4 1PZ -0.05784 0.03552 0.05755 0.12099 -0.05073 5 2 H 1S 0.16151 -0.00791 -0.17523 0.23629 -0.03405 6 3 H 1S 0.12144 -0.01646 -0.22679 0.21654 -0.00745 7 4 C 1S 0.42072 -0.30427 -0.28766 -0.26954 0.18333 8 1PX 0.08931 0.01563 -0.08277 0.14954 -0.01632 9 1PY -0.06835 0.06933 -0.20482 0.20426 0.12105 10 1PZ 0.05898 -0.01166 -0.06468 0.17739 0.00862 11 5 H 1S 0.13870 -0.12373 -0.13511 -0.18302 0.11921 12 6 C 1S 0.42074 -0.30386 0.28799 -0.26971 -0.18313 13 1PX 0.08908 0.01601 0.08348 0.15026 0.01570 14 1PY 0.06865 -0.06956 -0.20445 -0.20361 0.12127 15 1PZ 0.05899 -0.01157 0.06468 0.17734 -0.00880 16 7 H 1S 0.13871 -0.12355 0.13525 -0.18311 -0.11904 17 8 C 1S 0.34942 -0.08897 0.47064 0.36860 -0.04149 18 1PX -0.04164 0.11793 -0.05609 0.05867 0.16488 19 1PY 0.09837 -0.03961 -0.01124 -0.08486 -0.02278 20 1PZ -0.05782 0.03541 -0.05755 0.12105 0.05062 21 9 H 1S 0.16155 -0.00763 0.17526 0.23628 0.03385 22 10 H 1S 0.12148 -0.01612 0.22683 0.21648 0.00728 23 11 C 1S 0.27705 0.50605 -0.11979 -0.12819 -0.40897 24 1PX -0.04581 0.04510 0.03290 -0.05752 -0.03642 25 1PY -0.06296 -0.14400 -0.08499 0.08297 -0.27851 26 1PZ 0.01258 -0.00507 -0.01090 0.06218 0.00326 27 12 H 1S 0.11893 0.19656 -0.08224 -0.05953 -0.27194 28 13 H 1S 0.11321 0.21060 -0.07953 -0.01914 -0.28971 29 14 C 1S 0.27712 0.50625 0.11897 -0.12785 0.40899 30 1PX -0.04604 0.04461 -0.03275 -0.05727 0.03750 31 1PY 0.06277 0.14401 -0.08537 -0.08336 -0.27834 32 1PZ 0.01255 -0.00515 0.01096 0.06224 -0.00313 33 15 H 1S 0.11325 0.21074 0.07917 -0.01892 0.28969 34 16 H 1S 0.11894 0.19671 0.08191 -0.05933 0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23980 -0.06010 -0.00923 -0.00421 -0.02871 2 1PX 0.14972 0.01605 0.08302 0.24078 -0.00987 3 1PY 0.11942 -0.34619 0.09891 0.04849 -0.04958 4 1PZ 0.25299 0.15539 0.15874 0.30683 -0.14780 5 2 H 1S 0.24392 0.14806 0.10458 0.23687 -0.10516 6 3 H 1S 0.18741 -0.26314 0.05775 0.03521 -0.03424 7 4 C 1S -0.28059 -0.00137 0.02503 -0.01986 0.01983 8 1PX 0.07076 0.13074 -0.20756 -0.18597 0.14061 9 1PY -0.16652 -0.29699 -0.03839 -0.28645 -0.05504 10 1PZ 0.11740 0.23165 -0.13235 -0.15999 0.07116 11 5 H 1S -0.25961 -0.24391 0.13829 0.04717 -0.10246 12 6 C 1S 0.28062 -0.00137 0.02509 -0.01989 0.01975 13 1PX -0.07017 0.12968 -0.20775 -0.18705 0.14008 14 1PY -0.16673 0.29744 0.03761 0.28579 0.05550 15 1PZ -0.11743 0.23165 -0.13234 -0.15999 0.07069 16 7 H 1S 0.25963 -0.24390 0.13835 0.04717 -0.10212 17 8 C 1S -0.23980 -0.06009 -0.00926 -0.00424 -0.02885 18 1PX -0.15007 0.01483 0.08330 0.24095 -0.00982 19 1PY 0.11890 0.34624 -0.09856 -0.04777 0.04854 20 1PZ -0.25301 0.15540 0.15884 0.30676 -0.14810 21 9 H 1S -0.24393 0.14805 0.10465 0.23679 -0.10560 22 10 H 1S -0.18739 -0.26314 0.05767 0.03526 -0.03355 23 11 C 1S -0.14380 -0.01035 -0.00302 -0.02075 -0.02207 24 1PX -0.03164 -0.00543 0.20010 -0.11012 0.11481 25 1PY -0.09379 -0.09574 0.04520 0.19071 0.56151 26 1PZ 0.04972 0.13630 0.42615 -0.22217 0.02987 27 12 H 1S -0.12476 -0.11914 -0.24206 0.19885 0.16992 28 13 H 1S -0.07769 0.02114 0.28217 -0.07450 0.25529 29 14 C 1S 0.14383 -0.01030 -0.00306 -0.02077 -0.02208 30 1PX 0.03207 -0.00577 0.20017 -0.10939 0.11672 31 1PY -0.09355 0.09579 -0.04423 -0.19121 -0.56110 32 1PZ -0.04974 0.13631 0.42624 -0.22197 0.03001 33 15 H 1S 0.07764 0.02122 0.28218 -0.07448 0.25514 34 16 H 1S 0.12476 -0.11917 -0.24207 0.19875 0.17010 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05075 0.00703 0.05267 -0.00577 0.01051 2 1PX 0.08684 0.31273 -0.11401 0.07492 -0.10574 3 1PY 0.48478 0.04671 0.01103 -0.32982 0.05629 4 1PZ -0.11793 -0.22620 -0.29464 0.03775 -0.23679 5 2 H 1S -0.18684 -0.09119 -0.20040 0.15876 -0.18430 6 3 H 1S 0.34735 0.08488 0.05365 -0.26974 0.06226 7 4 C 1S -0.06367 -0.02309 -0.06557 -0.04694 -0.02034 8 1PX -0.14249 0.28498 0.25114 0.04148 0.14736 9 1PY 0.00363 -0.18447 -0.02472 0.38709 0.00596 10 1PZ -0.20136 -0.27598 0.20679 -0.19867 0.13712 11 5 H 1S 0.12678 -0.05463 -0.27254 0.22271 -0.16164 12 6 C 1S 0.06370 -0.02312 0.06556 -0.04701 0.02020 13 1PX 0.14302 0.28410 -0.25129 0.04341 -0.14702 14 1PY 0.00447 0.18550 -0.02609 -0.38693 0.00480 15 1PZ 0.20126 -0.27628 -0.20661 -0.19833 -0.13788 16 7 H 1S -0.12705 -0.05441 0.27272 0.22219 0.16210 17 8 C 1S 0.05069 0.00702 -0.05272 -0.00569 -0.01049 18 1PX -0.08829 0.31314 0.11367 0.07361 0.10609 19 1PY 0.48453 -0.04597 0.01165 0.33001 0.05742 20 1PZ 0.11749 -0.22635 0.29481 0.03690 0.23676 21 9 H 1S 0.18656 -0.09140 0.20051 0.15814 0.18470 22 10 H 1S -0.34736 0.08512 -0.05390 -0.26961 -0.06283 23 11 C 1S -0.02242 -0.01004 0.00111 -0.00359 0.00032 24 1PX -0.00032 -0.30326 -0.11913 -0.16877 0.15819 25 1PY -0.00295 -0.03460 0.00163 0.10844 0.00141 26 1PZ -0.04542 0.18920 -0.26988 0.04890 0.37590 27 12 H 1S 0.02464 -0.09140 0.19986 0.03161 -0.27947 28 13 H 1S -0.03476 -0.02520 -0.20540 0.00861 0.28234 29 14 C 1S 0.02235 -0.01001 -0.00109 -0.00354 -0.00034 30 1PX 0.00027 -0.30334 0.11909 -0.16821 -0.15872 31 1PY -0.00414 0.03368 0.00204 -0.10899 0.00053 32 1PZ 0.04553 0.18971 0.26974 0.04965 -0.37577 33 15 H 1S 0.03524 -0.02486 0.20542 0.00910 -0.28246 34 16 H 1S -0.02428 -0.09194 -0.19967 0.03105 0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01733 0.03065 0.09827 1 1 C 1S 0.05844 0.04318 0.08131 -0.01796 -0.04918 2 1PX 0.46900 0.02512 0.48005 0.03175 -0.34793 3 1PY -0.16023 -0.03471 -0.14403 0.00601 0.09764 4 1PZ -0.26345 0.04823 -0.28364 -0.02242 0.17982 5 2 H 1S 0.00877 0.09685 -0.01178 -0.07277 0.01734 6 3 H 1S -0.04154 -0.00783 -0.00704 -0.00185 -0.02134 7 4 C 1S 0.00034 -0.00640 0.00422 0.01681 -0.05371 8 1PX 0.21401 0.33728 -0.22795 -0.34441 0.30360 9 1PY -0.03534 -0.02051 0.04693 0.00884 -0.00231 10 1PZ -0.26055 -0.29110 0.20818 0.29324 -0.29844 11 5 H 1S 0.05392 0.00548 0.03360 -0.01090 0.00105 12 6 C 1S -0.00063 -0.00639 0.00428 -0.01680 0.05373 13 1PX -0.19888 0.34623 -0.22970 0.34294 -0.30363 14 1PY -0.03523 0.02330 -0.04783 0.00980 -0.00345 15 1PZ 0.24756 -0.30221 0.20982 -0.29197 0.29858 16 7 H 1S -0.05358 0.00781 0.03354 0.01111 -0.00098 17 8 C 1S -0.05663 0.04572 0.08133 0.01848 0.04935 18 1PX -0.46671 0.04521 0.47950 -0.02867 0.34799 19 1PY -0.16010 0.04173 0.14559 0.00685 0.09895 20 1PZ 0.26514 0.03685 -0.28358 0.02057 -0.17996 21 9 H 1S -0.00448 0.09722 -0.01227 0.07277 -0.01735 22 10 H 1S 0.04115 -0.00957 -0.00711 0.00186 0.02131 23 11 C 1S -0.02717 -0.07449 -0.04558 0.06991 0.05842 24 1PX -0.20771 0.48206 0.21596 -0.48656 -0.34848 25 1PY -0.02519 -0.09871 -0.04204 0.06936 0.05574 26 1PZ 0.10491 -0.18813 -0.09158 0.19669 0.14645 27 12 H 1S -0.07609 -0.02181 -0.04260 -0.03135 -0.00194 28 13 H 1S -0.05244 -0.00902 -0.04843 -0.04321 0.00073 29 14 C 1S 0.02389 -0.07572 -0.04519 -0.07034 -0.05858 30 1PX 0.22834 0.47224 0.21246 0.48765 0.34862 31 1PY -0.02015 0.10124 0.04228 0.07124 0.05696 32 1PZ -0.11283 -0.18315 -0.09012 -0.19708 -0.14641 33 15 H 1S 0.05201 -0.01116 -0.04870 0.04290 -0.00085 34 16 H 1S 0.07518 -0.02515 -0.04289 0.03122 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21009 0.21629 1 1 C 1S -0.03950 -0.14401 0.02897 -0.01895 -0.14527 2 1PX 0.12963 0.22011 -0.00098 0.00916 0.10869 3 1PY 0.22599 0.08978 0.00215 0.03994 0.40403 4 1PZ 0.02689 0.31185 0.00536 -0.01828 -0.07995 5 2 H 1S 0.07520 -0.20581 -0.01922 0.03873 0.28598 6 3 H 1S -0.24684 0.04542 -0.02665 -0.02795 -0.29820 7 4 C 1S -0.14347 0.07208 0.00642 0.02403 0.24181 8 1PX 0.05604 0.29656 0.00670 0.00113 0.07194 9 1PY 0.56931 0.06301 -0.03689 0.01761 0.15100 10 1PZ 0.04729 0.29520 -0.00627 0.00465 0.06961 11 5 H 1S -0.11082 0.31068 0.01438 -0.02088 -0.16614 12 6 C 1S 0.14335 0.07230 -0.00612 0.02413 0.24218 13 1PX -0.05834 0.29688 -0.00654 0.00122 0.07258 14 1PY 0.56918 -0.06156 -0.03715 -0.01685 -0.15040 15 1PZ -0.04747 0.29512 0.00639 0.00452 0.06967 16 7 H 1S 0.11066 0.31071 -0.01459 -0.02064 -0.16619 17 8 C 1S 0.03960 -0.14405 -0.02938 -0.01839 -0.14539 18 1PX -0.13060 0.22038 0.00112 0.00925 0.11018 19 1PY 0.22575 -0.08886 0.00172 -0.03999 -0.40387 20 1PZ -0.02711 0.31195 -0.00567 -0.01834 -0.08003 21 9 H 1S -0.07510 -0.20592 0.01983 0.03853 0.28614 22 10 H 1S 0.24695 0.04565 0.02649 -0.02851 -0.29830 23 11 C 1S -0.01088 0.00309 -0.20551 -0.02304 -0.01620 24 1PX 0.00023 -0.01143 0.06549 -0.17274 0.00059 25 1PY 0.02358 0.00180 0.62732 -0.02743 -0.01598 26 1PZ -0.00051 -0.00454 -0.02990 -0.39889 0.04768 27 12 H 1S -0.00328 -0.00745 -0.16990 -0.36412 0.06323 28 13 H 1S -0.00907 0.00540 -0.16157 0.41378 -0.02807 29 14 C 1S 0.01086 0.00309 0.20488 -0.02680 -0.01616 30 1PX -0.00030 -0.01143 -0.07082 -0.17143 0.00039 31 1PY 0.02359 -0.00191 0.62761 0.01520 0.01640 32 1PZ 0.00050 -0.00452 0.02223 -0.39975 0.04770 33 15 H 1S 0.00909 0.00534 0.16925 0.41101 -0.02790 34 16 H 1S 0.00331 -0.00746 0.16341 -0.36732 0.06339 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21335 0.16684 0.39960 -0.00855 0.18663 2 1PX 0.23194 0.01946 0.04567 0.01074 0.05053 3 1PY 0.03925 -0.11595 0.14254 -0.01559 0.36978 4 1PZ 0.34142 0.15111 0.14477 -0.01121 -0.00749 5 2 H 1S -0.20143 -0.31412 -0.32123 -0.00293 -0.02500 6 3 H 1S 0.14842 0.00158 -0.38422 0.00049 -0.43422 7 4 C 1S 0.35226 -0.34042 -0.00646 -0.07382 0.15180 8 1PX 0.24869 0.13149 -0.05825 0.04251 0.07903 9 1PY 0.03156 0.05542 -0.03313 -0.00445 -0.28392 10 1PZ 0.17396 0.15567 -0.08048 0.07033 0.10147 11 5 H 1S -0.04814 0.39994 -0.05167 0.11413 0.10972 12 6 C 1S -0.35226 0.34008 -0.00609 0.07398 -0.15077 13 1PX -0.24870 -0.13169 -0.05839 -0.04248 -0.07825 14 1PY 0.03068 0.05519 0.03323 -0.00474 -0.28498 15 1PZ -0.17379 -0.15558 -0.08058 -0.07033 -0.10189 16 7 H 1S 0.04831 -0.39956 -0.05188 -0.11430 -0.11105 17 8 C 1S 0.21332 -0.16687 0.39972 0.00819 -0.18663 18 1PX -0.23204 -0.01916 0.04604 -0.01071 -0.05129 19 1PY 0.03827 -0.11579 -0.14276 -0.01556 0.36969 20 1PZ -0.34138 -0.15135 0.14483 0.01117 0.00821 21 9 H 1S 0.20145 0.31423 -0.32120 0.00319 0.02439 22 10 H 1S -0.14857 -0.00138 -0.38456 -0.00019 0.43430 23 11 C 1S -0.00717 0.08897 0.09909 -0.47062 0.02670 24 1PX -0.01919 0.03857 0.02235 -0.13203 -0.00496 25 1PY 0.00759 -0.02368 0.06816 0.03087 -0.04019 26 1PZ 0.00283 0.01461 -0.01957 -0.06253 -0.02922 27 12 H 1S 0.00451 -0.03590 -0.10351 0.25273 -0.01891 28 13 H 1S 0.00309 -0.07174 -0.07825 0.40772 0.02336 29 14 C 1S 0.00714 -0.08901 0.09941 0.47085 -0.02648 30 1PX 0.01923 -0.03850 0.02269 0.13207 0.00510 31 1PY 0.00768 -0.02379 -0.06774 0.03122 -0.04032 32 1PZ -0.00270 -0.01451 -0.01963 0.06241 0.02918 33 15 H 1S -0.00318 0.07171 -0.07826 -0.40790 -0.02351 34 16 H 1S -0.00436 0.03602 -0.10363 -0.25305 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09264 0.00262 0.10164 -0.31177 2 1PX -0.12680 -0.00396 0.04627 -0.02365 3 1PY 0.14361 -0.02453 -0.01078 0.08961 4 1PZ -0.22884 0.01120 0.05668 -0.17363 5 2 H 1S 0.17212 -0.01776 -0.12800 0.38447 6 3 H 1S -0.19986 0.02348 -0.06204 0.10423 7 4 C 1S -0.29791 -0.01244 0.01768 -0.06275 8 1PX 0.06857 -0.01088 -0.03833 0.19811 9 1PY -0.24376 0.02387 0.01451 -0.05170 10 1PZ 0.12834 -0.01438 -0.02834 0.26132 11 5 H 1S 0.39647 -0.01160 -0.05100 0.28378 12 6 C 1S -0.29846 0.01286 0.01744 0.06280 13 1PX 0.06759 0.00970 -0.03872 -0.19788 14 1PY 0.24310 0.02355 -0.01538 -0.05242 15 1PZ 0.12816 0.01356 -0.02896 -0.26127 16 7 H 1S 0.39634 0.01022 -0.05160 -0.28378 17 8 C 1S 0.09213 0.00038 0.10188 0.31157 18 1PX -0.12639 0.00534 0.04612 0.02321 19 1PY -0.14288 -0.02424 0.01168 0.08958 20 1PZ -0.22861 -0.00965 0.05712 0.17358 21 9 H 1S 0.17192 0.01410 -0.12871 -0.38423 22 10 H 1S -0.19852 -0.02535 -0.06140 -0.10417 23 11 C 1S -0.04515 0.10265 -0.36083 0.06487 24 1PX -0.00372 -0.16472 -0.04945 -0.01037 25 1PY -0.03325 -0.00964 -0.27301 0.01624 26 1PZ 0.00746 -0.45052 0.05395 0.00115 27 12 H 1S 0.04569 -0.42115 0.38037 -0.05675 28 13 H 1S 0.04092 0.27572 0.32771 -0.05606 29 14 C 1S -0.04493 -0.11287 -0.35750 -0.06467 30 1PX -0.00382 0.16298 -0.05512 0.01033 31 1PY 0.03311 -0.00102 0.27278 0.01612 32 1PZ 0.00747 0.45173 0.04103 -0.00121 33 15 H 1S 0.04067 -0.26608 0.33504 0.05590 34 16 H 1S 0.04549 0.43158 0.36801 0.05652 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03113 0.98523 3 1PY 0.03054 -0.00311 1.08812 4 1PZ 0.03545 0.02445 -0.04788 1.07118 5 2 H 1S 0.55217 0.24733 -0.30607 0.70772 0.85079 6 3 H 1S 0.55288 0.07154 0.80682 -0.10572 -0.00635 7 4 C 1S 0.29854 -0.33360 -0.25667 -0.27033 0.00167 8 1PX 0.36365 0.19742 -0.34374 -0.51625 -0.02991 9 1PY 0.23947 -0.30618 -0.06761 -0.18164 -0.00612 10 1PZ 0.25178 -0.62737 -0.12873 0.07687 0.00069 11 5 H 1S -0.01270 0.01419 0.00704 0.02011 0.07758 12 6 C 1S -0.00277 0.00240 0.01311 -0.00891 -0.01653 13 1PX 0.00711 0.00219 -0.01879 0.01477 0.03886 14 1PY -0.00747 0.02564 0.01553 0.00072 -0.01700 15 1PZ -0.01581 0.02081 0.00117 -0.01490 -0.03441 16 7 H 1S 0.03982 -0.05908 -0.02677 -0.02000 0.00759 17 8 C 1S -0.03376 -0.04149 0.02941 0.01854 0.00452 18 1PX -0.04130 -0.22926 0.07184 0.12785 0.00082 19 1PY -0.02953 -0.07274 0.02699 0.04485 0.01641 20 1PZ 0.01848 0.12799 -0.04439 -0.11506 0.00243 21 9 H 1S 0.00453 0.00090 -0.01640 0.00241 0.04883 22 10 H 1S 0.01343 0.01325 -0.00994 -0.00219 0.00060 23 11 C 1S 0.01370 0.10901 -0.04807 -0.06667 0.00531 24 1PX -0.13451 -0.40026 0.14851 0.22214 -0.02223 25 1PY 0.01919 0.08515 -0.01697 -0.04955 -0.00139 26 1PZ 0.04803 0.17395 -0.05773 -0.09431 0.01235 27 12 H 1S 0.00666 0.01388 -0.00269 -0.01078 0.00106 28 13 H 1S -0.00043 0.02491 -0.00036 -0.01253 0.00609 29 14 C 1S -0.00427 0.00869 0.00409 -0.01256 -0.00851 30 1PX 0.03243 0.00873 -0.00738 0.01812 0.05378 31 1PY 0.00097 -0.02249 0.01013 0.01458 0.00743 32 1PZ -0.01397 -0.00305 0.00281 -0.00977 -0.01920 33 15 H 1S 0.00896 0.03442 -0.01412 -0.02080 0.00585 34 16 H 1S 0.00883 0.03348 -0.01338 -0.01844 0.00253 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX -0.01601 -0.05284 1.00963 9 1PY -0.00255 0.02889 -0.02690 0.99298 10 1PZ -0.00268 -0.03460 0.00530 -0.02303 1.05066 11 5 H 1S -0.01991 0.56720 -0.42618 0.37931 -0.56412 12 6 C 1S 0.04892 0.28489 -0.01575 -0.48759 0.03091 13 1PX -0.00322 -0.01749 0.36985 0.01543 -0.24253 14 1PY 0.06704 0.48753 -0.01175 -0.64804 0.01605 15 1PZ 0.00973 0.03092 -0.24252 -0.01698 0.31159 16 7 H 1S -0.01274 -0.01954 0.00764 0.01996 -0.01002 17 8 C 1S 0.01343 -0.00277 0.00708 0.00749 -0.01580 18 1PX 0.01319 0.00244 0.00221 -0.02569 0.02080 19 1PY 0.00998 -0.01311 0.01874 0.01550 -0.00110 20 1PZ -0.00217 -0.00890 0.01477 -0.00066 -0.01488 21 9 H 1S 0.00060 -0.01652 0.03882 0.01714 -0.03442 22 10 H 1S 0.00219 0.04892 -0.00296 -0.06705 0.00971 23 11 C 1S -0.00497 -0.00181 -0.02101 0.00425 0.02365 24 1PX 0.00255 0.00221 -0.00765 -0.00052 0.01319 25 1PY 0.00107 -0.00067 -0.02389 0.00595 0.02097 26 1PZ -0.00025 0.00571 -0.00275 0.00784 0.00325 27 12 H 1S 0.00619 0.00072 -0.02819 0.00423 0.02074 28 13 H 1S 0.00682 0.00801 -0.03163 0.00789 0.03352 29 14 C 1S 0.00902 -0.00625 -0.03937 0.00573 0.02951 30 1PX 0.00541 0.01330 0.21609 -0.02283 -0.17246 31 1PY 0.01366 0.00014 0.02968 -0.00577 -0.02490 32 1PZ -0.00214 -0.00547 -0.08619 0.01094 0.06732 33 15 H 1S -0.00197 0.00203 0.00866 -0.00210 -0.00720 34 16 H 1S -0.00233 0.00161 0.00248 0.00099 -0.00105 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10058 13 1PX 0.00771 -0.05275 1.00947 14 1PY -0.01994 -0.02909 0.02697 0.99318 15 1PZ -0.01001 -0.03459 0.00517 0.02303 1.05074 16 7 H 1S -0.01510 0.56721 -0.42484 -0.38082 -0.56411 17 8 C 1S 0.03981 0.29851 0.36464 -0.23813 0.25162 18 1PX -0.05918 -0.33456 0.19489 0.30718 -0.62780 19 1PY 0.02656 0.25549 0.34467 -0.06530 0.12650 20 1PZ -0.01999 -0.27029 -0.51677 0.17975 0.07687 21 9 H 1S 0.00759 0.00167 -0.02996 0.00601 0.00071 22 10 H 1S -0.01274 -0.01342 -0.01605 0.00248 -0.00265 23 11 C 1S 0.00421 -0.00625 -0.03932 -0.00587 0.02949 24 1PX -0.02533 0.01329 0.21632 0.02367 -0.17275 25 1PY 0.00139 -0.00010 -0.02896 -0.00581 0.02436 26 1PZ 0.00862 -0.00548 -0.08631 -0.01127 0.06746 27 12 H 1S 0.00669 0.00161 0.00248 -0.00098 -0.00104 28 13 H 1S 0.00015 0.00203 0.00864 0.00213 -0.00719 29 14 C 1S 0.00346 -0.00180 -0.02101 -0.00434 0.02368 30 1PX -0.00329 0.00222 -0.00771 0.00046 0.01327 31 1PY -0.00007 0.00068 0.02386 0.00604 -0.02094 32 1PZ 0.00160 0.00571 -0.00271 -0.00785 0.00325 33 15 H 1S 0.00248 0.00803 -0.03160 -0.00802 0.03355 34 16 H 1S 0.00308 0.00071 -0.02828 -0.00435 0.02084 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX 0.01421 0.03125 0.98512 19 1PY -0.00699 -0.03043 0.00273 1.08813 20 1PZ 0.02011 0.03543 0.02430 0.04797 1.07116 21 9 H 1S 0.07757 0.55215 0.24603 0.30682 0.70785 22 10 H 1S -0.01991 0.55284 0.07423 -0.80661 -0.10569 23 11 C 1S 0.00346 -0.00427 0.00869 -0.00407 -0.01254 24 1PX -0.00329 0.03246 0.00858 0.00735 0.01821 25 1PY 0.00006 -0.00087 0.02250 0.01024 -0.01452 26 1PZ 0.00161 -0.01398 -0.00300 -0.00281 -0.00981 27 12 H 1S 0.00308 0.00881 0.03334 0.01346 -0.01839 28 13 H 1S 0.00247 0.00898 0.03439 0.01425 -0.02081 29 14 C 1S 0.00422 0.01380 0.10909 0.04853 -0.06678 30 1PX -0.02533 -0.13469 -0.39961 -0.14991 0.22198 31 1PY -0.00147 -0.01970 -0.08650 -0.01775 0.05031 32 1PZ 0.00860 0.04807 0.17365 0.05828 -0.09419 33 15 H 1S 0.00014 -0.00044 0.02490 0.00044 -0.01251 34 16 H 1S 0.00669 0.00666 0.01387 0.00274 -0.01078 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86535 23 11 C 1S -0.00851 0.00904 1.11901 24 1PX 0.05390 0.00548 0.01104 1.02282 25 1PY -0.00726 -0.01367 0.05839 0.00965 1.02278 26 1PZ -0.01926 -0.00215 -0.00610 0.03903 -0.00805 27 12 H 1S 0.00252 -0.00233 0.55444 -0.14509 0.39604 28 13 H 1S 0.00584 -0.00197 0.55475 0.38308 0.39949 29 14 C 1S 0.00530 -0.00498 0.30558 -0.07321 -0.49442 30 1PX -0.02222 0.00257 -0.07473 0.66159 -0.04963 31 1PY 0.00132 -0.00106 0.49422 0.05397 -0.64642 32 1PZ 0.01233 -0.00025 0.03007 -0.22451 0.01994 33 15 H 1S 0.00608 0.00681 -0.00971 0.01900 0.01502 34 16 H 1S 0.00106 0.00618 -0.00745 0.01686 0.01204 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69525 0.85615 28 13 H 1S 0.59504 -0.01058 0.86254 29 14 C 1S 0.03048 -0.00745 -0.00972 1.11899 30 1PX -0.22461 0.01683 0.01903 0.01121 1.02286 31 1PY -0.02020 -0.01200 -0.01499 -0.05835 -0.00966 32 1PZ 0.19341 0.00267 -0.01895 -0.00605 0.03900 33 15 H 1S -0.01898 0.07693 -0.02606 0.55470 0.38449 34 16 H 1S 0.00262 -0.02617 0.07691 0.55443 -0.14325 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00825 1.11572 33 15 H 1S -0.39773 0.59536 0.86255 34 16 H 1S -0.39694 -0.69511 -0.01058 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00963 9 1PY 0.00000 0.00000 0.00000 0.99298 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 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 0.86250 12 6 C 1S 0.00000 1.10058 13 1PX 0.00000 0.00000 1.00947 14 1PY 0.00000 0.00000 0.00000 0.99318 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 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 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85080 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 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 0.85615 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98523 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00963 9 1PY 0.99298 10 1PZ 1.05066 11 5 H 1S 0.86250 12 6 C 1S 1.10058 13 1PX 1.00947 14 1PY 0.99318 15 1PZ 1.05074 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98512 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86535 23 11 C 1S 1.11901 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.85615 28 13 H 1S 0.86254 29 14 C 1S 1.11899 30 1PX 1.02286 31 1PY 1.02272 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268504 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153843 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153972 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 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856151 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 0.862543 0.000000 0.000000 0.000000 14 C 0.000000 4.280280 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856152 Mulliken charges: 1 1 C -0.268504 2 H 0.149210 3 H 0.134665 4 C -0.153843 5 H 0.137498 6 C -0.153972 7 H 0.137507 8 C -0.268378 9 H 0.149197 10 H 0.134648 11 C -0.280347 12 H 0.143849 13 H 0.137457 14 C -0.280280 15 H 0.137445 16 H 0.143848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016345 6 C -0.016465 8 C 0.015467 11 C 0.000959 14 C 0.001013 APT charges: 1 1 C -0.219869 2 H 0.122244 3 H 0.154889 4 C -0.194161 5 H 0.154248 6 C -0.194547 7 H 0.154304 8 C -0.219585 9 H 0.122211 10 H 0.154912 11 C -0.303749 12 H 0.135683 13 H 0.150699 14 C -0.303736 15 H 0.150672 16 H 0.135709 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057264 4 C -0.039912 6 C -0.040243 8 C 0.057538 11 C -0.017367 14 C -0.017355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0004 Z= 0.1476 Tot= 0.5522 N-N= 1.440470200701D+02 E-N=-2.461440483911D+02 KE=-2.102707506392D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057653 -1.075203 2 O -0.952676 -0.971438 3 O -0.926213 -0.941263 4 O -0.805955 -0.818318 5 O -0.751856 -0.777575 6 O -0.656485 -0.680198 7 O -0.619260 -0.613089 8 O -0.588255 -0.586485 9 O -0.530466 -0.499579 10 O -0.512348 -0.489812 11 O -0.501744 -0.505156 12 O -0.462303 -0.453832 13 O -0.461052 -0.480586 14 O -0.440210 -0.447700 15 O -0.429247 -0.457705 16 O -0.327551 -0.360865 17 O -0.325324 -0.354733 18 V 0.017331 -0.260063 19 V 0.030655 -0.254568 20 V 0.098266 -0.218326 21 V 0.184947 -0.168035 22 V 0.193659 -0.188120 23 V 0.209695 -0.151708 24 V 0.210092 -0.237060 25 V 0.216294 -0.211606 26 V 0.218227 -0.178893 27 V 0.224918 -0.243705 28 V 0.229015 -0.244548 29 V 0.234954 -0.245850 30 V 0.238253 -0.189024 31 V 0.239729 -0.207085 32 V 0.244451 -0.201758 33 V 0.244615 -0.228600 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707506392D+01 Exact polarizability: 62.774 -0.008 67.152 6.708 0.015 33.558 Approx polarizability: 52.494 -0.009 60.147 7.636 0.015 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.1489 -0.7519 -0.1887 -0.0067 2.0589 3.6284 Low frequencies --- 3.9320 144.9912 200.5592 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5111646 4.9018205 3.6312775 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 -- -949.1489 144.9912 200.5592 Red. masses -- 6.8302 2.0450 4.7300 Frc consts -- 3.6253 0.0253 0.1121 IR Inten -- 15.7147 0.5770 2.1974 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 -0.11 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 0.10 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 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.01 0.21 -0.09 15 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.2994 355.0859 406.9336 Red. masses -- 2.6562 2.7483 2.0299 Frc consts -- 0.1160 0.2042 0.1981 IR Inten -- 0.4115 0.6352 1.2569 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 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.29 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 -0.10 -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 0.11 -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 -0.13 0.22 0.14 -0.02 -0.47 0.07 -0.28 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 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4123 592.4273 662.0311 Red. masses -- 3.6311 2.3565 1.0870 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5537 3.2350 6.0055 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 -0.04 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 -0.05 -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 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 13 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 713.0132 796.8296 863.1742 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7725 0.0024 9.0498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.02 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 -0.03 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 8 6 0.01 -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 0.01 0.02 0.02 0.03 -0.02 -0.03 0.05 -0.42 -0.26 13 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.21 -0.42 -0.16 16 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9223 924.2127 926.9951 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.9311 26.7463 0.8807 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 -0.04 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 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 -0.34 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 -0.33 -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 0.05 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 -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 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.04 0.45 0.02 -0.25 16 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6890 973.5245 1035.6071 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4598 2.0817 0.7660 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 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 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 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 16 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8520 1092.2610 1092.6949 Red. masses -- 1.4824 1.2188 1.3250 Frc consts -- 0.9590 0.8567 0.9321 IR Inten -- 10.1430 105.8927 7.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 0.07 -0.02 -0.05 0.05 -0.03 -0.02 2 1 -0.15 -0.31 -0.10 -0.39 0.08 0.14 -0.24 0.12 0.12 3 1 0.39 0.05 0.28 -0.32 0.04 0.17 -0.25 0.02 0.06 4 6 0.01 -0.06 0.07 0.00 -0.01 0.03 -0.01 0.02 0.00 5 1 0.04 -0.20 -0.06 0.00 -0.04 0.00 0.00 0.09 0.04 6 6 -0.01 -0.06 -0.07 0.01 0.02 0.02 0.01 0.01 -0.01 7 1 -0.04 -0.20 0.06 0.00 0.07 -0.01 0.00 0.06 -0.03 8 6 -0.01 0.10 0.04 0.04 0.01 -0.04 -0.07 -0.04 0.05 9 1 0.15 -0.31 0.10 -0.25 -0.02 0.08 0.39 0.14 -0.17 10 1 -0.39 0.05 -0.28 -0.18 -0.03 0.13 0.37 0.04 -0.13 11 6 0.03 0.00 -0.01 0.06 -0.01 -0.02 0.07 -0.01 -0.01 12 1 -0.20 0.04 0.05 -0.43 0.08 0.12 -0.25 -0.01 0.04 13 1 -0.13 0.02 0.08 -0.35 0.09 0.18 -0.19 0.07 0.09 14 6 -0.03 0.00 0.01 0.03 0.01 -0.02 -0.09 -0.01 0.02 15 1 0.13 0.02 -0.08 -0.24 -0.05 0.13 0.33 0.11 -0.17 16 1 0.20 0.04 -0.05 -0.28 -0.08 0.09 0.42 0.03 -0.09 22 23 24 A A A Frequencies -- 1132.4102 1176.4261 1247.8351 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3238 3.2342 0.8766 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 0.04 -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 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0626 1306.1242 1324.1527 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1858 0.3244 23.8996 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 0.02 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 -0.18 -0.30 -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 -0.19 0.29 -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 -0.01 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 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2251 1388.6769 1443.9260 Red. masses -- 1.1035 2.1692 3.8995 Frc consts -- 1.1470 2.4647 4.7902 IR Inten -- 9.6664 15.5433 1.3752 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 0.00 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 0.05 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 -0.06 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 -0.01 -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 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 13 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.25 -0.03 15 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8599 1609.6867 2704.6796 Red. masses -- 8.9504 7.0481 1.0872 Frc consts -- 13.5991 10.7598 4.6858 IR Inten -- 1.5970 0.1669 0.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 -0.13 -0.20 -0.19 -0.20 0.00 -0.01 0.01 2 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 0.14 -0.35 0.13 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.14 -0.02 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 -0.01 0.09 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 13 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7148 2711.7511 2735.8055 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4568 9.9925 86.9691 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 0.52 0.17 -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 -0.16 -0.16 -0.48 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.36 -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 0.00 0.02 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.04 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 0.00 -0.01 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0783 2758.4492 2762.5986 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.8819 90.8583 28.2654 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 0.03 -0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 -0.03 -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 0.01 -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 -0.02 -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 -0.04 -0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 -0.04 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 -0.02 0.04 -0.07 0.21 -0.35 0.04 -0.13 0.21 13 1 -0.01 -0.01 -0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.11 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7527 2771.6796 2774.1562 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0187 24.7549 140.7863 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 -0.19 3 1 0.01 0.10 -0.02 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 0.34 -0.29 0.42 -0.04 0.03 -0.05 -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 0.33 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 0.18 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 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.17 -0.04 0.11 -0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 -0.11 0.13 -0.13 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 410.22973 466.80879 734.94346 X 0.99964 -0.00071 0.02685 Y 0.00071 1.00000 0.00004 Z -0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39934 3.86613 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.2 (Joules/Mol) 81.09327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.61 288.56 391.78 510.89 585.49 (Kelvin) 672.50 852.37 952.51 1025.87 1146.46 1241.91 1291.91 1329.73 1333.74 1373.58 1400.68 1490.01 1507.62 1571.52 1572.14 1629.28 1692.61 1795.35 1867.62 1879.22 1905.16 1911.02 1997.99 2077.48 2310.47 2315.98 3891.43 3897.23 3901.60 3936.21 3959.62 3968.79 3974.76 3976.42 3987.82 3991.39 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 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 0.129151D-45 -45.888904 -105.663106 Total V=0 0.357111D+14 13.552804 31.206484 Vib (Bot) 0.329035D-58 -58.482758 -134.661526 Vib (Bot) 1 0.140048D+01 0.146277 0.336816 Vib (Bot) 2 0.993984D+00 -0.002621 -0.006034 Vib (Bot) 3 0.708904D+00 -0.149412 -0.344035 Vib (Bot) 4 0.517868D+00 -0.285781 -0.658035 Vib (Bot) 5 0.435764D+00 -0.360748 -0.830653 Vib (Bot) 6 0.361654D+00 -0.441707 -1.017068 Vib (Bot) 7 0.254008D+00 -0.595152 -1.370388 Vib (V=0) 0.909808D+01 0.958950 2.208064 Vib (V=0) 1 0.198706D+01 0.298211 0.686656 Vib (V=0) 2 0.161266D+01 0.207542 0.477883 Vib (V=0) 3 0.136749D+01 0.135925 0.312980 Vib (V=0) 4 0.121985D+01 0.086307 0.198730 Vib (V=0) 5 0.116324D+01 0.065670 0.151211 Vib (V=0) 6 0.111708D+01 0.048086 0.110722 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042500 0.000017645 -0.000010879 2 1 -0.000000937 -0.000004840 -0.000001281 3 1 0.000009551 -0.000009019 0.000007782 4 6 0.000006603 0.000060515 -0.000017485 5 1 0.000005086 -0.000000208 0.000004662 6 6 -0.000020405 -0.000062558 -0.000014862 7 1 0.000002560 -0.000001215 0.000002530 8 6 -0.000008961 0.000011379 0.000003991 9 1 -0.000002356 -0.000004358 0.000002123 10 1 0.000000638 0.000001265 0.000000254 11 6 0.000042462 -0.000054886 0.000021328 12 1 -0.000005313 -0.000002813 -0.000007521 13 1 -0.000003129 0.000007169 0.000004586 14 6 0.000012272 0.000041737 0.000007714 15 1 -0.000011312 -0.000001978 -0.000002113 16 1 0.000015740 0.000002164 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062558 RMS 0.000019981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049921 RMS 0.000008160 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 --- -0.08747 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02804 0.02905 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04173 Eigenvalues --- 0.04479 0.05026 0.05609 0.05697 0.08644 Eigenvalues --- 0.10728 0.10907 0.12441 0.22401 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.38999 0.54569 Eigenvalues --- 0.54979 0.63943 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R16 D54 1 -0.54064 -0.54035 -0.15196 0.15135 0.14983 D50 D24 D5 R9 R3 1 -0.14972 0.13693 -0.13686 0.13133 0.13125 Angle between quadratic step and forces= 77.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023520 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04450 0.00001 0.00000 0.00003 0.00003 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99680 -0.00003 0.00000 -0.00054 -0.00054 3.99626 R5 4.30017 -0.00001 0.00000 -0.00030 -0.00030 4.29987 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66666 -0.00005 0.00000 -0.00005 -0.00005 2.66661 R8 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R9 2.60745 0.00001 0.00000 -0.00007 -0.00007 2.60738 R10 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99530 -0.00002 0.00000 0.00096 0.00096 3.99626 R13 4.29931 0.00000 0.00000 0.00056 0.00056 4.29987 R14 2.04716 0.00001 0.00000 0.00003 0.00003 2.04720 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R16 2.61114 0.00003 0.00000 0.00001 0.00001 2.61114 R17 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R18 2.04721 0.00001 0.00000 -0.00001 -0.00001 2.04720 A1 1.97871 0.00000 0.00000 -0.00009 -0.00009 1.97862 A2 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A3 1.52535 0.00001 0.00000 0.00002 0.00002 1.52537 A4 2.11118 0.00000 0.00000 -0.00005 -0.00005 2.11113 A5 1.78110 0.00001 0.00000 0.00024 0.00024 1.78134 A6 1.74396 -0.00001 0.00000 0.00005 0.00005 1.74401 A7 1.41983 0.00000 0.00000 0.00011 0.00011 1.41994 A8 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A9 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.10678 0.00001 0.00000 0.00006 0.00006 2.10684 A13 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A14 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A15 2.11103 0.00000 0.00000 0.00009 0.00009 2.11113 A16 1.74440 -0.00001 0.00000 -0.00039 -0.00039 1.74401 A17 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A18 1.52564 0.00000 0.00000 -0.00027 -0.00027 1.52537 A19 1.78123 0.00000 0.00000 0.00012 0.00012 1.78134 A20 1.41981 0.00000 0.00000 0.00013 0.00013 1.41994 A21 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57209 A22 1.56377 0.00001 0.00000 0.00023 0.00023 1.56401 A23 1.91777 0.00000 0.00000 0.00012 0.00012 1.91790 A24 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A25 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A26 2.11029 0.00000 0.00000 -0.00016 -0.00016 2.11013 A27 1.38560 -0.00001 0.00000 -0.00009 -0.00009 1.38550 A28 1.91803 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A29 1.56405 0.00001 0.00000 -0.00005 -0.00005 1.56401 A30 1.57246 -0.00001 0.00000 -0.00038 -0.00038 1.57209 A31 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A32 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A33 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A34 1.38558 -0.00001 0.00000 -0.00007 -0.00007 1.38550 D1 -1.38458 -0.00001 0.00000 -0.00035 -0.00035 -1.38493 D2 2.14215 0.00000 0.00000 -0.00001 -0.00001 2.14214 D3 0.39575 0.00000 0.00000 -0.00008 -0.00008 0.39566 D4 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D5 -0.58433 0.00000 0.00000 0.00008 0.00008 -0.58425 D6 0.01192 0.00000 0.00000 0.00027 0.00027 0.01219 D7 2.97114 0.00001 0.00000 0.00045 0.00045 2.97159 D8 -1.91867 0.00000 0.00000 -0.00005 -0.00005 -1.91871 D9 1.04055 0.00001 0.00000 0.00014 0.00014 1.04069 D10 -2.92212 0.00000 0.00000 0.00033 0.00033 -2.92179 D11 -0.92890 0.00000 0.00000 0.00036 0.00036 -0.92854 D12 1.21678 0.00000 0.00000 0.00031 0.00031 1.21709 D13 -0.94380 0.00000 0.00000 0.00026 0.00026 -0.94354 D14 1.04943 0.00000 0.00000 0.00028 0.00028 1.04971 D15 -3.08809 0.00000 0.00000 0.00023 0.00023 -3.08785 D16 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D17 -3.05478 0.00000 0.00000 0.00033 0.00033 -3.05445 D18 -0.90910 0.00000 0.00000 0.00028 0.00028 -0.90882 D19 -0.87152 0.00001 0.00000 0.00039 0.00039 -0.87113 D20 -2.96252 -0.00001 0.00000 -0.00009 -0.00009 -2.96261 D21 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D22 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D23 2.96230 0.00001 0.00000 0.00031 0.00031 2.96261 D24 0.58490 -0.00001 0.00000 -0.00065 -0.00065 0.58425 D25 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D26 -1.04059 -0.00001 0.00000 -0.00009 -0.00009 -1.04069 D27 -2.73911 0.00000 0.00000 -0.00042 -0.00042 -2.73953 D28 -0.01242 0.00000 0.00000 0.00023 0.00023 -0.01219 D29 1.91858 0.00000 0.00000 0.00013 0.00013 1.91871 D30 -2.14272 0.00001 0.00000 0.00058 0.00058 -2.14214 D31 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 D32 -0.39562 0.00000 0.00000 -0.00005 -0.00005 -0.39566 D33 0.90844 0.00000 0.00000 0.00038 0.00038 0.90882 D34 3.05407 0.00000 0.00000 0.00037 0.00037 3.05445 D35 -1.23596 0.00000 0.00000 0.00047 0.00047 -1.23549 D36 -1.21747 0.00000 0.00000 0.00038 0.00038 -1.21709 D37 0.92817 0.00000 0.00000 0.00037 0.00037 0.92854 D38 2.92132 0.00000 0.00000 0.00046 0.00046 2.92179 D39 3.08747 0.00000 0.00000 0.00038 0.00038 3.08785 D40 -1.05008 0.00000 0.00000 0.00037 0.00037 -1.04971 D41 0.94308 0.00000 0.00000 0.00046 0.00046 0.94354 D42 0.87069 0.00000 0.00000 0.00044 0.00044 0.87113 D43 0.39884 0.00000 0.00000 -0.00007 -0.00007 0.39876 D44 1.96792 0.00000 0.00000 0.00000 0.00000 1.96792 D45 -1.57494 0.00000 0.00000 -0.00033 -0.00033 -1.57527 D46 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D47 -1.78016 0.00000 0.00000 -0.00027 -0.00027 -1.78043 D48 1.78939 -0.00001 0.00000 -0.00092 -0.00092 1.78847 D49 -1.78801 0.00000 0.00000 -0.00045 -0.00045 -1.78847 D50 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 D51 0.00097 -0.00001 0.00000 -0.00097 -0.00097 0.00000 D52 1.78053 0.00001 0.00000 -0.00010 -0.00010 1.78043 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -2.71367 0.00000 0.00000 -0.00062 -0.00062 -2.71429 D55 -0.39870 0.00000 0.00000 -0.00006 -0.00006 -0.39876 D56 1.57551 0.00000 0.00000 -0.00024 -0.00024 1.57527 D57 -1.96829 0.00000 0.00000 0.00037 0.00037 -1.96792 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.796129D-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) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.115 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(9,15) 2.2751 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3962 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9615 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0495 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9217 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.3504 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3428 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7095 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7613 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.9532 -DE/DX = 0.0 ! ! A16 A(6,8,14) 99.9469 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3633 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.4128 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0568 -DE/DX = 0.0 ! ! A20 A(8,9,15) 81.3493 -DE/DX = 0.0 ! ! A21 A(1,11,12) 90.0755 -DE/DX = 0.0 ! ! A22 A(1,11,13) 89.5977 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8804 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2033 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.6496 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.9107 -DE/DX = 0.0 ! ! A27 A(2,13,11) 79.389 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.895 -DE/DX = 0.0 ! ! A29 A(8,14,15) 89.6137 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.0955 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.8994 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.644 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.1995 -DE/DX = 0.0 ! ! A34 A(9,15,14) 79.3877 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -79.3305 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 122.7363 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) 22.6746 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9695 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4797 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6832 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.234 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -109.9316 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 59.6192 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -167.4252 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -53.2218 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7161 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -54.0756 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 60.1278 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.9343 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 70.7708 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -175.0258 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -52.0879 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -49.9346 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7399 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0074 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0049 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.7276 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) 33.5122 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) -170.2598 -DE/DX = 0.0 ! ! D26 D(4,6,8,14) -59.6217 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -156.9394 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -0.7114 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9267 -DE/DX = 0.0 ! ! D30 D(6,8,9,15) -122.7686 -DE/DX = 0.0 ! ! D31 D(10,8,9,15) 79.3526 -DE/DX = 0.0 ! ! D32 D(14,8,9,15) -22.6672 -DE/DX = 0.0 ! ! D33 D(6,8,14,11) 52.0496 -DE/DX = 0.0 ! ! D34 D(6,8,14,15) 174.9854 -DE/DX = 0.0 ! ! D35 D(6,8,14,16) -70.8151 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) -69.7558 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) 53.18 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) 167.3795 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) 176.8992 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) -60.165 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) 54.0345 -DE/DX = 0.0 ! ! D42 D(8,9,15,14) 49.8869 -DE/DX = 0.0 ! ! D43 D(1,11,13,2) 22.8516 -DE/DX = 0.0 ! ! D44 D(12,11,13,2) 112.7536 -DE/DX = 0.0 ! ! D45 D(14,11,13,2) -90.2372 -DE/DX = 0.0 ! ! D46 D(1,11,14,8) 0.023 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) -101.9956 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) 102.5242 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) -102.4457 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5357 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0555 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) 102.0169 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0017 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.4819 -DE/DX = 0.0 ! ! D55 D(8,14,15,9) -22.8438 -DE/DX = 0.0 ! ! D56 D(11,14,15,9) 90.27 -DE/DX = 0.0 ! ! D57 D(16,14,15,9) -112.7749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|YTS15|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.918755225,0.3552587644,-0.0021816809|H,-2.158 833624,0.7798859216,0.9676047623|H,-2.2172546059,-0.6797213062,-0.1033 208941|C,-0.9347016671,0.8920801882,-0.8066707682|H,-0.452236083,0.276 7107932,-1.5655693639|C,-0.6901951945,2.2818388294,-0.8162650126|H,-0. 0284125021,2.6853904169,-1.5821314603|C,-1.4302036418,3.133003185,-0.0 214315202|H,-1.7981603848,2.8289500836,0.953558622|H,-1.3573866031,4.2 06284738,-0.1369548846|C,-3.6076091063,1.3779921614,-0.7605285449|H,-3 .5481712026,0.8007802846,-1.6753293676|H,-4.2182987613,0.9257729003,0. 0108141508|C,-3.367993442,2.7387813999,-0.7694241966|H,-3.785896027,3. 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:21:21 2017.