Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2212. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.1\REAC TANTS_TS_PM6.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full ------------------------------------------------------------- 1/5=1,10=4,14=-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=2,140=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=4,14=-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=1,135=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=1,14=-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 1.26126 -0.704 -0.28495 H 1.84828 -1.22059 -1.04384 C 1.25931 0.70709 -0.28511 H 1.8447 1.22509 -1.04431 C 0.38146 -1.4098 0.50977 C 0.37777 1.41071 0.50965 H 0.06482 -1.03995 1.48 H 0.26927 -2.48039 0.40117 H 0.26271 2.48097 0.40077 H 0.06269 1.04033 1.4802 C -1.45554 -0.69267 -0.25429 H -1.29082 -1.24437 -1.17194 H -1.98209 -1.24983 0.5104 C -1.45747 0.68911 -0.25382 H -1.29456 1.24191 -1.17114 H -1.98568 1.24417 0.51126 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3423 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1415 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7118 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.7142 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 120.1403 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.7694 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 120.9632 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.9227 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.366 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 87.3643 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 102.0758 calculate D2E/DX2 analytically ! ! A13 A(3,6,9) 120.959 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 121.7645 calculate D2E/DX2 analytically ! ! A15 A(3,6,14) 99.9337 calculate D2E/DX2 analytically ! ! A16 A(9,6,10) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(9,6,14) 102.0601 calculate D2E/DX2 analytically ! ! A18 A(10,6,14) 87.39 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.0724 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 89.5857 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8878 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2119 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6486 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9065 calculate D2E/DX2 analytically ! ! A25 A(6,14,11) 109.8862 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 90.0613 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 89.6184 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.649 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9004 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2097 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0162 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 169.7577 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.7275 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.014 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 156.9947 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 0.7059 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -109.9428 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -33.4456 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) 170.2656 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 59.6169 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,9) -170.2679 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,10) 33.4664 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,14) -59.6327 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,9) -0.7104 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,10) -156.9761 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,14) 109.9248 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 70.7623 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -175.0257 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -52.0958 calculate D2E/DX2 analytically ! ! D20 D(7,5,11,12) -167.4341 calculate D2E/DX2 analytically ! ! D21 D(7,5,11,13) -53.2221 calculate D2E/DX2 analytically ! ! D22 D(7,5,11,14) 69.7079 calculate D2E/DX2 analytically ! ! D23 D(8,5,11,12) -54.0958 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,13) 60.1162 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,14) -176.9539 calculate D2E/DX2 analytically ! ! D26 D(3,6,14,11) 52.0438 calculate D2E/DX2 analytically ! ! D27 D(3,6,14,15) -70.8095 calculate D2E/DX2 analytically ! ! D28 D(3,6,14,16) 174.9806 calculate D2E/DX2 analytically ! ! D29 D(9,6,14,11) 176.8958 calculate D2E/DX2 analytically ! ! D30 D(9,6,14,15) 54.0425 calculate D2E/DX2 analytically ! ! D31 D(9,6,14,16) -60.1673 calculate D2E/DX2 analytically ! ! D32 D(10,6,14,11) -69.76 calculate D2E/DX2 analytically ! ! D33 D(10,6,14,15) 167.3867 calculate D2E/DX2 analytically ! ! D34 D(10,6,14,16) 53.1768 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,6) 0.0318 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 102.4861 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -101.9872 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,6) -102.4375 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0168 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 155.5436 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,6) 102.0135 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -155.5322 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.0054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261258 -0.704001 -0.284949 2 1 0 1.848280 -1.220587 -1.043843 3 6 0 1.259312 0.707092 -0.285114 4 1 0 1.844701 1.225092 -1.044305 5 6 0 0.381459 -1.409799 0.509766 6 6 0 0.377769 1.410710 0.509647 7 1 0 0.064824 -1.039946 1.480004 8 1 0 0.269268 -2.480388 0.401173 9 1 0 0.262713 2.480973 0.400768 10 1 0 0.062687 1.040329 1.480202 11 6 0 -1.455544 -0.692669 -0.254294 12 1 0 -1.290817 -1.244371 -1.171944 13 1 0 -1.982091 -1.249830 0.510395 14 6 0 -1.457474 0.689108 -0.253818 15 1 0 -1.294558 1.241910 -1.171139 16 1 0 -1.985684 1.244174 0.511258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.411094 2.153718 0.000000 4 H 2.153701 2.445682 1.089667 0.000000 5 C 1.379771 2.145010 2.425631 3.390998 0.000000 6 C 2.425683 3.391085 1.379798 2.145020 2.820511 7 H 2.158558 3.095666 2.755827 3.830208 1.085546 8 H 2.147174 2.483636 3.407522 4.278081 1.081915 9 H 3.407544 4.278139 2.147160 2.483578 3.894109 10 H 2.755906 3.830259 2.158541 3.095617 2.654522 11 C 2.716999 3.437636 3.054623 3.897889 2.114862 12 H 2.755331 3.141800 3.331341 3.993246 2.377398 13 H 3.383757 4.133794 3.868988 4.815254 2.368957 14 C 3.055033 3.898600 2.717026 3.437515 2.893120 15 H 3.332281 3.994687 2.755598 3.141865 3.558937 16 H 3.869362 4.815876 3.384179 4.134246 3.556254 6 7 8 9 10 6 C 0.000000 7 H 2.654287 0.000000 8 H 3.894122 1.811228 0.000000 9 H 1.081922 3.687924 4.961365 0.000000 10 H 1.085558 2.080276 3.688147 1.811255 0.000000 11 C 2.892896 2.332361 2.569154 3.667904 2.883883 12 H 3.558284 2.985361 2.536986 4.331866 3.753093 13 H 3.556320 2.274655 2.568038 4.355463 3.219700 14 C 2.114641 2.883255 3.668291 2.568717 2.332610 15 H 2.377018 3.752778 4.332807 2.535993 2.985357 16 H 2.369314 3.218735 4.355375 2.568495 2.275133 11 12 13 14 15 11 C 0.000000 12 H 1.083324 0.000000 13 H 1.082788 1.818833 0.000000 14 C 1.381778 2.146875 2.149122 0.000000 15 H 2.146885 2.486284 3.083671 1.083333 0.000000 16 H 2.149065 3.083645 2.494007 1.082795 1.818824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261256 -0.704005 -0.284949 2 1 0 1.848276 -1.220593 -1.043843 3 6 0 1.259314 0.707088 -0.285114 4 1 0 1.844705 1.225086 -1.044305 5 6 0 0.381455 -1.409800 0.509766 6 6 0 0.377773 1.410709 0.509647 7 1 0 0.064821 -1.039946 1.480004 8 1 0 0.269260 -2.480389 0.401173 9 1 0 0.262721 2.480972 0.400768 10 1 0 0.062690 1.040329 1.480202 11 6 0 -1.455546 -0.692665 -0.254294 12 1 0 -1.290821 -1.244367 -1.171944 13 1 0 -1.982095 -1.249824 0.510395 14 6 0 -1.457472 0.689112 -0.253818 15 1 0 -1.294554 1.241914 -1.171139 16 1 0 -1.985680 1.244180 0.511258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992210 3.8660858 2.4555927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.383428012373 -1.330376456204 -0.538475448597 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 3.492735841831 -2.306585911734 -1.972577272487 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 C3 Shell 3 SP 6 bf 6 - 9 2.379758757744 1.336202873058 -0.538787253409 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 H4 Shell 4 S 6 bf 10 - 10 3.485986641627 2.315077627871 -1.973450325960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.720844772728 -2.664136298400 0.963318255100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 0.713887978460 2.665853288233 0.963093377690 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 19 - 19 0.122493475427 -1.965213589655 2.796802358818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.508828322951 -4.687255661100 0.758107225151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.496469831836 4.688357913106 0.757341886067 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 0.118467149228 1.965936453761 2.797176524593 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 -2.750583659410 -1.308946383659 -0.480545893993 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 -2.439297930114 -2.351513022311 -2.214653079836 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 -3.745616504431 -2.361825043515 0.964506892837 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 -2.754222847790 1.302233734199 -0.479646384354 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.446353031377 2.346877178678 -2.213131850299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.752391881608 2.351159511543 0.966137726490 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 144.0470910526 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) = 0.112860216506 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30414 -0.28776 -0.26958 0.18327 2 1PX -0.08929 -0.01573 0.08285 -0.14963 0.01622 3 1PY 0.06840 -0.06943 0.20476 -0.20413 -0.12114 4 1PZ 0.05897 -0.01161 -0.06469 0.17738 0.00870 5 2 H 1S 0.13871 -0.12368 -0.13515 -0.18304 0.11917 6 3 C 1S 0.42075 -0.30399 0.28790 -0.26961 -0.18320 7 1PX -0.08909 -0.01597 -0.08338 -0.15016 -0.01583 8 1PY -0.06863 0.06948 0.20454 0.20374 -0.12119 9 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 10 4 H 1S 0.13871 -0.12361 0.13521 -0.18305 -0.11910 11 5 C 1S 0.34937 -0.08941 -0.47054 0.36870 0.04133 12 1PX 0.04133 -0.11781 -0.05600 -0.05840 0.16479 13 1PY 0.09852 -0.03997 0.01105 -0.08500 0.02326 14 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05071 15 6 C 1S 0.34935 -0.08918 0.47062 0.36865 -0.04136 16 1PX 0.04158 -0.11789 0.05603 -0.05859 -0.16483 17 1PY -0.09840 0.03968 0.01119 0.08486 0.02288 18 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05070 19 7 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03404 20 8 H 1S 0.12144 -0.01634 -0.22679 0.21653 -0.00734 21 9 H 1S 0.12145 -0.01622 0.22682 0.21650 0.00735 22 10 H 1S 0.16154 -0.00769 0.17526 0.23628 0.03397 23 11 C 1S 0.27705 0.50613 -0.11949 -0.12812 -0.40897 24 1PX 0.04585 -0.04502 -0.03291 0.05748 0.03651 25 1PY 0.06291 0.14397 0.08510 -0.08308 0.27848 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 27 12 H 1S 0.11893 0.19659 -0.08212 -0.05948 -0.27192 28 13 H 1S 0.11323 0.21065 -0.07942 -0.01906 -0.28970 29 14 C 1S 0.27704 0.50619 0.11925 -0.12803 0.40900 30 1PX 0.04602 -0.04462 0.03274 0.05728 -0.03734 31 1PY -0.06280 -0.14404 0.08525 0.08326 0.27836 32 1PZ 0.01254 -0.00513 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08206 -0.05940 0.27194 34 16 H 1S 0.11321 0.21070 0.07927 -0.01904 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28057 -0.00135 0.02508 -0.01989 -0.01981 2 1PX -0.07070 -0.13063 0.20766 0.18604 0.14054 3 1PY 0.16658 0.29708 0.03823 0.28635 -0.05506 4 1PZ 0.11735 0.23155 -0.13241 -0.16015 -0.07097 5 2 H 1S -0.25959 -0.24387 0.13840 0.04720 0.10235 6 3 C 1S 0.28061 -0.00139 0.02503 -0.01991 -0.01973 7 1PX 0.07022 -0.12981 0.20770 0.18683 0.14008 8 1PY 0.16667 -0.29741 -0.03773 -0.28588 0.05540 9 1PZ -0.11745 0.23166 -0.13232 -0.16015 -0.07065 10 4 H 1S 0.25961 -0.24392 0.13829 0.04722 0.10208 11 5 C 1S 0.23980 -0.06015 -0.00930 -0.00421 0.02874 12 1PX -0.14982 -0.01602 -0.08308 -0.24099 -0.00980 13 1PY -0.11933 0.34623 -0.09888 -0.04838 -0.04945 14 1PZ 0.25299 0.15529 0.15871 0.30672 0.14785 15 6 C 1S -0.23982 -0.06010 -0.00918 -0.00426 0.02883 16 1PX 0.15001 -0.01507 -0.08322 -0.24104 -0.00975 17 1PY -0.11901 -0.34622 0.09866 0.04790 0.04862 18 1PZ -0.25299 0.15543 0.15886 0.30671 0.14799 19 7 H 1S 0.24391 0.14806 0.10455 0.23686 0.10517 20 8 H 1S 0.18743 -0.26314 0.05774 0.03524 0.03421 21 9 H 1S -0.18744 -0.26312 0.05775 0.03528 0.03361 22 10 H 1S -0.24391 0.14810 0.10467 0.23678 0.10547 23 11 C 1S -0.14386 -0.01039 -0.00304 -0.02078 0.02205 24 1PX 0.03165 0.00546 -0.20014 0.11021 0.11486 25 1PY 0.09375 0.09566 -0.04512 -0.19063 0.56155 26 1PZ 0.04983 0.13634 0.42613 -0.22204 -0.02980 27 12 H 1S -0.12483 -0.11915 -0.24207 0.19873 -0.17001 28 13 H 1S -0.07763 0.02117 0.28216 -0.07453 -0.25525 29 14 C 1S 0.14383 -0.01034 -0.00307 -0.02077 0.02207 30 1PX -0.03201 0.00569 -0.20023 0.10966 0.11646 31 1PY 0.09363 -0.09570 0.04425 0.19111 -0.56121 32 1PZ -0.04961 0.13633 0.42617 -0.22194 -0.03008 33 15 H 1S 0.12471 -0.11917 -0.24207 0.19876 -0.17009 34 16 H 1S 0.07771 0.02126 0.28215 -0.07457 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.06363 0.02298 0.06564 0.04694 0.02032 2 1PX -0.14282 0.28439 0.25177 0.04157 0.14726 3 1PY 0.00385 -0.18413 -0.02538 0.38726 0.00573 4 1PZ 0.20115 0.27679 -0.20601 0.19838 -0.13750 5 2 H 1S -0.12687 0.05381 0.27264 -0.22263 0.16188 6 3 C 1S -0.06370 0.02322 -0.06552 0.04697 -0.02028 7 1PX 0.14282 0.28502 -0.25050 0.04289 -0.14717 8 1PY 0.00426 0.18510 -0.02543 -0.38710 0.00503 9 1PZ -0.20150 0.27576 0.20729 0.19826 0.13774 10 4 H 1S 0.12705 0.05496 -0.27251 -0.22239 -0.16207 11 5 C 1S 0.05077 -0.00685 -0.05271 0.00576 -0.01049 12 1PX 0.08665 0.31296 -0.11333 0.07464 -0.10618 13 1PY 0.48481 0.04685 0.01138 -0.32982 0.05667 14 1PZ 0.11757 0.22589 0.29498 -0.03746 0.23676 15 6 C 1S -0.05073 -0.00716 0.05265 0.00573 0.01051 16 1PX -0.08820 0.31273 0.11441 0.07361 0.10604 17 1PY 0.48461 -0.04565 0.01147 0.33003 0.05726 18 1PZ -0.11758 0.22686 -0.29423 -0.03728 -0.23684 19 7 H 1S 0.18674 0.09090 0.20054 -0.15863 0.18449 20 8 H 1S -0.34730 -0.08484 -0.05393 0.26972 -0.06244 21 9 H 1S 0.34738 -0.08483 0.05365 0.26971 0.06275 22 10 H 1S -0.18662 0.09156 -0.20028 -0.15840 -0.18466 23 11 C 1S 0.02234 0.01009 -0.00110 0.00362 -0.00036 24 1PX -0.00007 -0.30294 -0.11979 -0.16851 0.15851 25 1PY -0.00303 -0.03460 0.00152 0.10837 0.00133 26 1PZ 0.04561 -0.19009 0.26957 -0.04904 -0.37568 27 12 H 1S -0.02473 0.09207 -0.19972 -0.03143 0.27936 28 13 H 1S 0.03476 0.02461 0.20555 -0.00872 -0.28233 29 14 C 1S -0.02233 0.01004 0.00112 0.00357 0.00034 30 1PX 0.00045 -0.30358 0.11856 -0.16810 -0.15855 31 1PY -0.00400 0.03386 0.00217 -0.10883 0.00063 32 1PZ -0.04538 -0.18905 -0.27031 -0.04937 0.37569 33 15 H 1S 0.02428 0.09134 0.20005 -0.03123 -0.27936 34 16 H 1S -0.03517 0.02541 -0.20545 -0.00894 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.00041 0.00637 -0.00424 -0.01677 -0.05368 2 1PX 0.20950 0.33993 -0.22863 -0.34379 -0.30365 3 1PY -0.03513 -0.02102 0.04699 0.00883 0.00246 4 1PZ 0.25664 0.29454 -0.20884 -0.29276 -0.29860 5 2 H 1S -0.05373 -0.00625 -0.03351 0.01092 0.00102 6 3 C 1S 0.00052 0.00639 -0.00428 0.01678 0.05367 7 1PX -0.20373 0.34348 -0.22921 0.34334 0.30375 8 1PY -0.03540 0.02264 -0.04769 0.00975 0.00337 9 1PZ -0.25164 0.29868 -0.20931 0.29222 0.29854 10 4 H 1S 0.05366 -0.00707 -0.03353 -0.01104 -0.00104 11 5 C 1S -0.05786 -0.04398 -0.08127 0.01814 -0.04919 12 1PX 0.46842 0.03146 0.47990 0.03078 0.34798 13 1PY -0.15963 -0.03691 -0.14396 0.00632 -0.09763 14 1PZ 0.26435 -0.04472 0.28389 0.02188 0.18004 15 6 C 1S 0.05715 -0.04498 -0.08126 -0.01829 0.04928 16 1PX -0.46744 0.03906 0.47962 -0.02972 -0.34789 17 1PY -0.16032 0.03963 0.14530 0.00653 -0.09869 18 1PZ -0.26478 -0.04029 0.28364 -0.02125 -0.17996 19 7 H 1S -0.00742 -0.09700 0.01190 0.07275 0.01728 20 8 H 1S 0.04136 0.00841 0.00710 0.00184 -0.02126 21 9 H 1S -0.04122 0.00904 0.00710 -0.00187 0.02127 22 10 H 1S 0.00578 -0.09710 0.01209 -0.07274 -0.01731 23 11 C 1S 0.02622 0.07486 0.04541 -0.07000 0.05842 24 1PX -0.21392 0.47930 0.21469 -0.48711 0.34848 25 1PY -0.02386 -0.09914 -0.04193 0.06957 -0.05581 26 1PZ -0.10739 0.18672 0.09108 -0.19695 0.14646 27 12 H 1S 0.07584 0.02286 0.04268 0.03128 -0.00192 28 13 H 1S 0.05227 0.00969 0.04852 0.04307 0.00081 29 14 C 1S -0.02496 0.07532 0.04527 0.07014 -0.05847 30 1PX 0.22186 0.47541 0.21344 0.48733 -0.34844 31 1PY -0.02159 0.10075 0.04233 0.07092 -0.05673 32 1PZ 0.11050 0.18491 0.09057 0.19712 -0.14647 33 15 H 1S -0.07550 0.02413 0.04281 -0.03123 0.00192 34 16 H 1S -0.05204 0.01050 0.04857 -0.04299 -0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14341 0.07208 -0.00629 0.02417 -0.24188 2 1PX 0.05637 -0.29665 0.00670 -0.00119 0.07203 3 1PY 0.56930 -0.06270 -0.03694 -0.01745 0.15080 4 1PZ -0.04740 0.29513 0.00630 0.00464 -0.06964 5 2 H 1S 0.11080 0.31075 -0.01449 -0.02088 0.16610 6 3 C 1S -0.14340 0.07223 0.00615 0.02410 -0.24210 7 1PX -0.05796 -0.29674 -0.00655 -0.00118 0.07259 8 1PY 0.56917 0.06186 -0.03707 0.01707 -0.15062 9 1PZ 0.04730 0.29523 -0.00637 0.00453 -0.06977 10 4 H 1S -0.11076 0.31071 0.01455 -0.02073 0.16610 11 5 C 1S 0.03958 -0.14401 -0.02915 -0.01890 0.14540 12 1PX 0.12967 -0.22020 -0.00102 -0.00918 0.10863 13 1PY 0.22609 -0.08950 0.00205 -0.04002 0.40410 14 1PZ -0.02700 0.31180 -0.00551 -0.01828 0.07995 15 6 C 1S -0.03957 -0.14404 0.02929 -0.01852 0.14554 16 1PX -0.13033 -0.22038 0.00110 -0.00922 0.10994 17 1PY 0.22576 0.08899 0.00180 0.04004 -0.40384 18 1PZ 0.02704 0.31192 0.00559 -0.01837 0.07987 19 7 H 1S -0.07525 -0.20584 0.01948 0.03874 -0.28618 20 8 H 1S 0.24690 0.04555 0.02666 -0.02810 0.29815 21 9 H 1S -0.24691 0.04560 -0.02651 -0.02843 0.29808 22 10 H 1S 0.07519 -0.20590 -0.01970 0.03863 -0.28610 23 11 C 1S 0.01090 0.00311 0.20531 -0.02408 0.01631 24 1PX 0.00018 0.01144 0.06643 0.17248 0.00054 25 1PY 0.02358 -0.00179 0.62747 0.02450 -0.01612 26 1PZ 0.00049 -0.00454 0.02802 -0.39913 -0.04777 27 12 H 1S 0.00326 -0.00747 0.16827 -0.36490 -0.06344 28 13 H 1S 0.00905 0.00541 0.16358 0.41317 0.02800 29 14 C 1S -0.01087 0.00309 -0.20504 -0.02581 0.01620 30 1PX -0.00026 0.01141 -0.06976 0.17187 0.00049 31 1PY 0.02359 0.00195 0.62752 -0.01815 0.01635 32 1PZ -0.00048 -0.00453 -0.02402 -0.39947 -0.04776 33 15 H 1S -0.00330 -0.00750 -0.16505 -0.36650 -0.06346 34 16 H 1S -0.00907 0.00533 -0.16731 0.41167 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35240 -0.34022 -0.00632 0.07385 -0.15144 2 1PX -0.24865 -0.13164 0.05823 0.04259 0.07904 3 1PY -0.03154 -0.05546 0.03313 -0.00471 -0.28436 4 1PZ 0.17394 0.15574 -0.08043 -0.07042 -0.10158 5 2 H 1S -0.04833 0.39984 -0.05171 -0.11434 -0.11023 6 3 C 1S -0.35225 0.34010 -0.00609 -0.07383 0.15140 7 1PX 0.24860 0.13173 0.05834 -0.04259 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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 1.02273 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00961 3 1PY 0.99301 4 1PZ 1.05066 5 2 H 1S 0.86250 6 3 C 1S 1.10057 7 1PX 1.00951 8 1PY 0.99316 9 1PZ 1.05072 10 4 H 1S 0.86249 11 5 C 1S 1.12398 12 1PX 0.98524 13 1PY 1.08814 14 1PZ 1.07116 15 6 C 1S 1.12398 16 1PX 0.98514 17 1PY 1.08813 18 1PZ 1.07116 19 7 H 1S 0.85078 20 8 H 1S 0.86533 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11570 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02273 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153949 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268414 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 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 4.280363 0.000000 0.000000 15 H 0.000000 0.000000 0.856131 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.153843 2 H 0.137501 3 C -0.153949 4 H 0.137508 5 C -0.268512 6 C -0.268414 7 H 0.149218 8 H 0.134669 9 H 0.134660 10 H 0.149203 11 C -0.280318 12 H 0.143863 13 H 0.137457 14 C -0.280363 15 H 0.143869 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016342 3 C -0.016441 5 C 0.015375 6 C 0.015449 11 C 0.001002 14 C 0.000957 APT charges: 1 1 C -0.153843 2 H 0.137501 3 C -0.153949 4 H 0.137508 5 C -0.268512 6 C -0.268414 7 H 0.149218 8 H 0.134669 9 H 0.134660 10 H 0.149203 11 C -0.280318 12 H 0.143863 13 H 0.137457 14 C -0.280363 15 H 0.143869 16 H 0.137451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016342 3 C -0.016441 5 C 0.015375 6 C 0.015449 11 C 0.001002 14 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0006 Z= 0.1477 Tot= 0.5517 N-N= 1.440470910526D+02 E-N=-2.461440835768D+02 KE=-2.102704641542D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941256 4 O -0.805969 -0.818328 5 O -0.751850 -0.777570 6 O -0.656493 -0.680200 7 O -0.619267 -0.613092 8 O -0.588270 -0.586498 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462268 -0.453801 13 O -0.461056 -0.480601 14 O -0.440239 -0.447724 15 O -0.429254 -0.457699 16 O -0.327549 -0.360854 17 O -0.325337 -0.354729 18 V 0.017312 -0.260071 19 V 0.030665 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188132 23 V 0.209690 -0.151709 24 V 0.210101 -0.237057 25 V 0.216288 -0.211607 26 V 0.218221 -0.178904 27 V 0.224916 -0.243692 28 V 0.229008 -0.244547 29 V 0.234948 -0.245869 30 V 0.238250 -0.189012 31 V 0.239724 -0.207087 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704641542D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.012 60.151 -7.647 -0.010 24.970 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 -0.000031186 -0.000041561 0.000018321 2 1 0.000002034 -0.000002020 0.000002074 3 6 -0.000031956 0.000050830 0.000021483 4 1 0.000004517 0.000002803 0.000004560 5 6 0.000034174 0.000014810 -0.000011064 6 6 0.000043053 -0.000014579 -0.000014385 7 1 0.000022038 -0.000004550 0.000017442 8 1 0.000000530 0.000002570 -0.000006415 9 1 0.000001422 -0.000001390 -0.000001106 10 1 0.000006993 0.000001241 0.000004365 11 6 -0.000007282 0.000048650 -0.000008045 12 1 -0.000009001 -0.000003269 0.000000648 13 1 -0.000018426 0.000003771 -0.000009526 14 6 -0.000003943 -0.000058333 -0.000013302 15 1 -0.000011279 -0.000000300 -0.000001007 16 1 -0.000001689 0.000001328 -0.000004043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058333 RMS 0.000019709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047739 RMS 0.000010994 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10191 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04756 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56155 Eigenvalues --- 0.56697 0.64383 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R2 D42 1 0.59268 0.59256 -0.16019 0.15732 -0.15628 D40 D12 D8 R5 R3 1 0.15618 -0.13979 0.13977 -0.13639 -0.13635 RFO step: Lambda0=2.189515555D-08 Lambda=-9.55397765D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031413 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66658 0.00003 0.00000 0.00002 0.00002 2.66661 R3 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60744 -0.00005 0.00000 -0.00006 -0.00006 2.60738 R6 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R7 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99651 0.00004 0.00000 -0.00025 -0.00025 3.99626 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99609 0.00003 0.00000 0.00017 0.00017 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R14 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A3 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.12528 -0.00001 0.00000 -0.00007 -0.00007 2.12521 A8 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A9 1.74398 -0.00001 0.00000 0.00003 0.00003 1.74401 A10 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A11 1.52479 0.00002 0.00000 0.00058 0.00058 1.52537 A12 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A13 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A14 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A15 1.74417 -0.00001 0.00000 -0.00016 -0.00016 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A18 1.52524 0.00001 0.00000 0.00013 0.00013 1.52537 A19 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A20 1.56357 0.00001 0.00000 0.00044 0.00044 1.56401 A21 1.91790 -0.00001 0.00000 -0.00001 -0.00001 1.91790 A22 1.99337 0.00000 0.00000 -0.00013 -0.00013 1.99325 A23 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A24 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A25 1.91788 0.00001 0.00000 0.00002 0.00002 1.91790 A26 1.57187 0.00000 0.00000 0.00022 0.00022 1.57209 A27 1.56414 0.00000 0.00000 -0.00013 -0.00013 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A30 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.96283 0.00000 0.00000 -0.00022 -0.00022 2.96261 D3 -2.96230 0.00000 0.00000 -0.00031 -0.00031 -2.96261 D4 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D5 2.74007 -0.00001 0.00000 -0.00054 -0.00054 2.73953 D6 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D7 -1.91886 0.00001 0.00000 0.00015 0.00015 -1.91871 D8 -0.58374 -0.00001 0.00000 -0.00051 -0.00051 -0.58425 D9 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D10 1.04051 0.00001 0.00000 0.00018 0.00018 1.04069 D11 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D12 0.58410 0.00000 0.00000 0.00015 0.00015 0.58425 D13 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D14 -0.01240 0.00000 0.00000 0.00021 0.00021 -0.01219 D15 -2.73975 0.00000 0.00000 0.00022 0.00022 -2.73953 D16 1.91855 0.00000 0.00000 0.00016 0.00016 1.91871 D17 1.23503 0.00000 0.00000 0.00046 0.00046 1.23549 D18 -3.05477 0.00000 0.00000 0.00033 0.00033 -3.05445 D19 -0.90924 0.00000 0.00000 0.00042 0.00042 -0.90882 D20 -2.92228 0.00000 0.00000 0.00049 0.00049 -2.92179 D21 -0.92890 0.00000 0.00000 0.00036 0.00036 -0.92854 D22 1.21663 0.00000 0.00000 0.00045 0.00045 1.21708 D23 -0.94415 0.00001 0.00000 0.00061 0.00061 -0.94354 D24 1.04923 0.00000 0.00000 0.00048 0.00048 1.04971 D25 -3.08843 0.00000 0.00000 0.00057 0.00057 -3.08785 D26 0.90834 0.00001 0.00000 0.00049 0.00049 0.90882 D27 -1.23586 0.00000 0.00000 0.00037 0.00037 -1.23549 D28 3.05399 0.00000 0.00000 0.00046 0.00046 3.05444 D29 3.08741 0.00000 0.00000 0.00044 0.00044 3.08785 D30 0.94322 0.00000 0.00000 0.00032 0.00032 0.94354 D31 -1.05012 0.00000 0.00000 0.00041 0.00041 -1.04971 D32 -1.21754 0.00000 0.00000 0.00046 0.00046 -1.21709 D33 2.92145 0.00000 0.00000 0.00034 0.00034 2.92179 D34 0.92811 0.00000 0.00000 0.00043 0.00043 0.92854 D35 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D36 1.78872 0.00000 0.00000 -0.00025 -0.00025 1.78847 D37 -1.78001 0.00000 0.00000 -0.00042 -0.00042 -1.78043 D38 -1.78787 0.00000 0.00000 -0.00060 -0.00060 -1.78847 D39 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D40 2.71475 -0.00001 0.00000 -0.00046 -0.00046 2.71429 D41 1.78047 0.00001 0.00000 -0.00004 -0.00004 1.78043 D42 -2.71455 0.00001 0.00000 0.00026 0.00026 -2.71429 D43 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.682231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1415 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7118 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,3,6) 120.7142 -DE/DX = 0.0 ! ! A6 A(4,3,6) 120.1403 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7694 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9632 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9227 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.366 -DE/DX = 0.0 ! ! A11 A(7,5,11) 87.3643 -DE/DX = 0.0 ! ! A12 A(8,5,11) 102.0758 -DE/DX = 0.0 ! ! A13 A(3,6,9) 120.959 -DE/DX = 0.0 ! ! A14 A(3,6,10) 121.7645 -DE/DX = 0.0 ! ! A15 A(3,6,14) 99.9337 -DE/DX = 0.0 ! ! A16 A(9,6,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(9,6,14) 102.0601 -DE/DX = 0.0 ! ! A18 A(10,6,14) 87.39 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.0724 -DE/DX = 0.0 ! ! A20 A(5,11,13) 89.5857 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8878 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2119 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6486 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9065 -DE/DX = 0.0 ! ! A25 A(6,14,11) 109.8862 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0613 -DE/DX = 0.0 ! ! A27 A(6,14,16) 89.6184 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.649 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9004 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0162 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 169.7577 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7275 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.014 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 156.9947 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 0.7059 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9428 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -33.4456 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) 170.2656 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.6169 -DE/DX = 0.0 ! ! D11 D(1,3,6,9) -170.2679 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 33.4664 -DE/DX = 0.0 ! ! D13 D(1,3,6,14) -59.6327 -DE/DX = 0.0 ! ! D14 D(4,3,6,9) -0.7104 -DE/DX = 0.0 ! ! D15 D(4,3,6,10) -156.9761 -DE/DX = 0.0 ! ! D16 D(4,3,6,14) 109.9248 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 70.7623 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -175.0257 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -52.0958 -DE/DX = 0.0 ! ! D20 D(7,5,11,12) -167.4341 -DE/DX = 0.0 ! ! D21 D(7,5,11,13) -53.2221 -DE/DX = 0.0 ! ! D22 D(7,5,11,14) 69.7079 -DE/DX = 0.0 ! ! D23 D(8,5,11,12) -54.0958 -DE/DX = 0.0 ! ! D24 D(8,5,11,13) 60.1162 -DE/DX = 0.0 ! ! D25 D(8,5,11,14) -176.9539 -DE/DX = 0.0 ! ! D26 D(3,6,14,11) 52.0438 -DE/DX = 0.0 ! ! D27 D(3,6,14,15) -70.8095 -DE/DX = 0.0 ! ! D28 D(3,6,14,16) 174.9806 -DE/DX = 0.0 ! ! D29 D(9,6,14,11) 176.8958 -DE/DX = 0.0 ! ! D30 D(9,6,14,15) 54.0425 -DE/DX = 0.0 ! ! D31 D(9,6,14,16) -60.1673 -DE/DX = 0.0 ! ! D32 D(10,6,14,11) -69.76 -DE/DX = 0.0 ! ! D33 D(10,6,14,15) 167.3867 -DE/DX = 0.0 ! ! D34 D(10,6,14,16) 53.1768 -DE/DX = 0.0 ! ! D35 D(5,11,14,6) 0.0318 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 102.4861 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -101.9872 -DE/DX = 0.0 ! ! D38 D(12,11,14,6) -102.4375 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0168 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 155.5436 -DE/DX = 0.0 ! ! D41 D(13,11,14,6) 102.0135 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -155.5322 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261258 -0.704001 -0.284949 2 1 0 1.848280 -1.220587 -1.043843 3 6 0 1.259312 0.707092 -0.285114 4 1 0 1.844701 1.225092 -1.044305 5 6 0 0.381459 -1.409799 0.509766 6 6 0 0.377769 1.410710 0.509647 7 1 0 0.064824 -1.039946 1.480004 8 1 0 0.269268 -2.480388 0.401173 9 1 0 0.262713 2.480973 0.400768 10 1 0 0.062687 1.040329 1.480202 11 6 0 -1.455544 -0.692669 -0.254294 12 1 0 -1.290817 -1.244371 -1.171944 13 1 0 -1.982091 -1.249830 0.510395 14 6 0 -1.457474 0.689108 -0.253818 15 1 0 -1.294558 1.241910 -1.171139 16 1 0 -1.985684 1.244174 0.511258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.411094 2.153718 0.000000 4 H 2.153701 2.445682 1.089667 0.000000 5 C 1.379771 2.145010 2.425631 3.390998 0.000000 6 C 2.425683 3.391085 1.379798 2.145020 2.820511 7 H 2.158558 3.095666 2.755827 3.830208 1.085546 8 H 2.147174 2.483636 3.407522 4.278081 1.081915 9 H 3.407544 4.278139 2.147160 2.483578 3.894109 10 H 2.755906 3.830259 2.158541 3.095617 2.654522 11 C 2.716999 3.437636 3.054623 3.897889 2.114862 12 H 2.755331 3.141800 3.331341 3.993246 2.377398 13 H 3.383757 4.133794 3.868988 4.815254 2.368957 14 C 3.055033 3.898600 2.717026 3.437515 2.893120 15 H 3.332281 3.994687 2.755598 3.141865 3.558937 16 H 3.869362 4.815876 3.384179 4.134246 3.556254 6 7 8 9 10 6 C 0.000000 7 H 2.654287 0.000000 8 H 3.894122 1.811228 0.000000 9 H 1.081922 3.687924 4.961365 0.000000 10 H 1.085558 2.080276 3.688147 1.811255 0.000000 11 C 2.892896 2.332361 2.569154 3.667904 2.883883 12 H 3.558284 2.985361 2.536986 4.331866 3.753093 13 H 3.556320 2.274655 2.568038 4.355463 3.219700 14 C 2.114641 2.883255 3.668291 2.568717 2.332610 15 H 2.377018 3.752778 4.332807 2.535993 2.985357 16 H 2.369314 3.218735 4.355375 2.568495 2.275133 11 12 13 14 15 11 C 0.000000 12 H 1.083324 0.000000 13 H 1.082788 1.818833 0.000000 14 C 1.381778 2.146875 2.149122 0.000000 15 H 2.146885 2.486284 3.083671 1.083333 0.000000 16 H 2.149065 3.083645 2.494007 1.082795 1.818824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261256 -0.704005 -0.284949 2 1 0 1.848276 -1.220593 -1.043843 3 6 0 1.259314 0.707088 -0.285114 4 1 0 1.844705 1.225086 -1.044305 5 6 0 0.381455 -1.409800 0.509766 6 6 0 0.377773 1.410709 0.509647 7 1 0 0.064821 -1.039946 1.480004 8 1 0 0.269260 -2.480389 0.401173 9 1 0 0.262721 2.480972 0.400768 10 1 0 0.062690 1.040329 1.480202 11 6 0 -1.455546 -0.692665 -0.254294 12 1 0 -1.290821 -1.244367 -1.171944 13 1 0 -1.982095 -1.249824 0.510395 14 6 0 -1.457472 0.689112 -0.253818 15 1 0 -1.294554 1.241914 -1.171139 16 1 0 -1.985680 1.244180 0.511258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992210 3.8660858 2.4555927 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C6H10|FT614|31-Oct-2016|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint pop=full||Title Card Required||0,1|C,1.261258,-0.704001,-0.284949|H,1.84828,-1.220587, -1.043843|C,1.259312,0.707092,-0.285114|H,1.844701,1.225092,-1.044305| C,0.381459,-1.409799,0.509766|C,0.377769,1.41071,0.509647|H,0.064824,- 1.039946,1.480004|H,0.269268,-2.480388,0.401173|H,0.262713,2.480973,0. 400768|H,0.062687,1.040329,1.480202|C,-1.455544,-0.692669,-0.254294|H, -1.290817,-1.244371,-1.171944|H,-1.982091,-1.24983,0.510395|C,-1.45747 4,0.689108,-0.253818|H,-1.294558,1.24191,-1.171139|H,-1.985684,1.24417 4,0.511258||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.180 e-009|RMSF=1.971e-005|Dipole=-0.2091352,-0.0002353,0.058128|Polar=0.,0 .,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:08:22 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=2,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.1\REACTANTS_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.261258,-0.704001,-0.284949 H,0,1.84828,-1.220587,-1.043843 C,0,1.259312,0.707092,-0.285114 H,0,1.844701,1.225092,-1.044305 C,0,0.381459,-1.409799,0.509766 C,0,0.377769,1.41071,0.509647 H,0,0.064824,-1.039946,1.480004 H,0,0.269268,-2.480388,0.401173 H,0,0.262713,2.480973,0.400768 H,0,0.062687,1.040329,1.480202 C,0,-1.455544,-0.692669,-0.254294 H,0,-1.290817,-1.244371,-1.171944 H,0,-1.982091,-1.24983,0.510395 C,0,-1.457474,0.689108,-0.253818 H,0,-1.294558,1.24191,-1.171139 H,0,-1.985684,1.244174,0.511258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3423 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1415 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7118 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 120.7142 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 120.1403 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.7694 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 120.9632 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.9227 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.366 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 87.3643 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 102.0758 calculate D2E/DX2 analytically ! ! A13 A(3,6,9) 120.959 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 121.7645 calculate D2E/DX2 analytically ! ! A15 A(3,6,14) 99.9337 calculate D2E/DX2 analytically ! ! A16 A(9,6,10) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(9,6,14) 102.0601 calculate D2E/DX2 analytically ! ! A18 A(10,6,14) 87.39 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.0724 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 89.5857 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8878 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2119 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6486 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9065 calculate D2E/DX2 analytically ! ! A25 A(6,14,11) 109.8862 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 90.0613 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 89.6184 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.649 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9004 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2097 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0162 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 169.7577 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.7275 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.014 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 156.9947 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 0.7059 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -109.9428 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -33.4456 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) 170.2656 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 59.6169 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,9) -170.2679 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,10) 33.4664 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,14) -59.6327 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,9) -0.7104 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,10) -156.9761 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,14) 109.9248 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 70.7623 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -175.0257 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -52.0958 calculate D2E/DX2 analytically ! ! D20 D(7,5,11,12) -167.4341 calculate D2E/DX2 analytically ! ! D21 D(7,5,11,13) -53.2221 calculate D2E/DX2 analytically ! ! D22 D(7,5,11,14) 69.7079 calculate D2E/DX2 analytically ! ! D23 D(8,5,11,12) -54.0958 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,13) 60.1162 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,14) -176.9539 calculate D2E/DX2 analytically ! ! D26 D(3,6,14,11) 52.0438 calculate D2E/DX2 analytically ! ! D27 D(3,6,14,15) -70.8095 calculate D2E/DX2 analytically ! ! D28 D(3,6,14,16) 174.9806 calculate D2E/DX2 analytically ! ! D29 D(9,6,14,11) 176.8958 calculate D2E/DX2 analytically ! ! D30 D(9,6,14,15) 54.0425 calculate D2E/DX2 analytically ! ! D31 D(9,6,14,16) -60.1673 calculate D2E/DX2 analytically ! ! D32 D(10,6,14,11) -69.76 calculate D2E/DX2 analytically ! ! D33 D(10,6,14,15) 167.3867 calculate D2E/DX2 analytically ! ! D34 D(10,6,14,16) 53.1768 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,6) 0.0318 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) 102.4861 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -101.9872 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,6) -102.4375 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0168 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 155.5436 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,6) 102.0135 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -155.5322 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.0054 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 1.261258 -0.704001 -0.284949 2 1 0 1.848280 -1.220587 -1.043843 3 6 0 1.259312 0.707092 -0.285114 4 1 0 1.844701 1.225092 -1.044305 5 6 0 0.381459 -1.409799 0.509766 6 6 0 0.377769 1.410710 0.509647 7 1 0 0.064824 -1.039946 1.480004 8 1 0 0.269268 -2.480388 0.401173 9 1 0 0.262713 2.480973 0.400768 10 1 0 0.062687 1.040329 1.480202 11 6 0 -1.455544 -0.692669 -0.254294 12 1 0 -1.290817 -1.244371 -1.171944 13 1 0 -1.982091 -1.249830 0.510395 14 6 0 -1.457474 0.689108 -0.253818 15 1 0 -1.294558 1.241910 -1.171139 16 1 0 -1.985684 1.244174 0.511258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.411094 2.153718 0.000000 4 H 2.153701 2.445682 1.089667 0.000000 5 C 1.379771 2.145010 2.425631 3.390998 0.000000 6 C 2.425683 3.391085 1.379798 2.145020 2.820511 7 H 2.158558 3.095666 2.755827 3.830208 1.085546 8 H 2.147174 2.483636 3.407522 4.278081 1.081915 9 H 3.407544 4.278139 2.147160 2.483578 3.894109 10 H 2.755906 3.830259 2.158541 3.095617 2.654522 11 C 2.716999 3.437636 3.054623 3.897889 2.114862 12 H 2.755331 3.141800 3.331341 3.993246 2.377398 13 H 3.383757 4.133794 3.868988 4.815254 2.368957 14 C 3.055033 3.898600 2.717026 3.437515 2.893120 15 H 3.332281 3.994687 2.755598 3.141865 3.558937 16 H 3.869362 4.815876 3.384179 4.134246 3.556254 6 7 8 9 10 6 C 0.000000 7 H 2.654287 0.000000 8 H 3.894122 1.811228 0.000000 9 H 1.081922 3.687924 4.961365 0.000000 10 H 1.085558 2.080276 3.688147 1.811255 0.000000 11 C 2.892896 2.332361 2.569154 3.667904 2.883883 12 H 3.558284 2.985361 2.536986 4.331866 3.753093 13 H 3.556320 2.274655 2.568038 4.355463 3.219700 14 C 2.114641 2.883255 3.668291 2.568717 2.332610 15 H 2.377018 3.752778 4.332807 2.535993 2.985357 16 H 2.369314 3.218735 4.355375 2.568495 2.275133 11 12 13 14 15 11 C 0.000000 12 H 1.083324 0.000000 13 H 1.082788 1.818833 0.000000 14 C 1.381778 2.146875 2.149122 0.000000 15 H 2.146885 2.486284 3.083671 1.083333 0.000000 16 H 2.149065 3.083645 2.494007 1.082795 1.818824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261256 -0.704005 -0.284949 2 1 0 1.848276 -1.220593 -1.043843 3 6 0 1.259314 0.707088 -0.285114 4 1 0 1.844705 1.225086 -1.044305 5 6 0 0.381455 -1.409800 0.509766 6 6 0 0.377773 1.410709 0.509647 7 1 0 0.064821 -1.039946 1.480004 8 1 0 0.269260 -2.480389 0.401173 9 1 0 0.262721 2.480972 0.400768 10 1 0 0.062690 1.040329 1.480202 11 6 0 -1.455546 -0.692665 -0.254294 12 1 0 -1.290821 -1.244367 -1.171944 13 1 0 -1.982095 -1.249824 0.510395 14 6 0 -1.457472 0.689112 -0.253818 15 1 0 -1.294554 1.241914 -1.171139 16 1 0 -1.985680 1.244180 0.511258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992210 3.8660858 2.4555927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.383428012373 -1.330376456204 -0.538475448597 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 3.492735841831 -2.306585911734 -1.972577272487 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 C3 Shell 3 SP 6 bf 6 - 9 2.379758757744 1.336202873058 -0.538787253409 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 H4 Shell 4 S 6 bf 10 - 10 3.485986641627 2.315077627871 -1.973450325960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.720844772728 -2.664136298400 0.963318255100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 0.713887978460 2.665853288233 0.963093377690 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 19 - 19 0.122493475427 -1.965213589655 2.796802358818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.508828322951 -4.687255661100 0.758107225151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.496469831836 4.688357913106 0.757341886067 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 0.118467149228 1.965936453761 2.797176524593 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 -2.750583659410 -1.308946383659 -0.480545893993 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 -2.439297930114 -2.351513022311 -2.214653079836 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 -3.745616504431 -2.361825043515 0.964506892837 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 -2.754222847790 1.302233734199 -0.479646384354 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.446353031377 2.346877178678 -2.213131850299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.752391881608 2.351159511543 0.966137726490 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 144.0470910526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.1\REACTANTS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860216507 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.34D-08 Max=4.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.32D-09 Max=9.62D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30414 -0.28776 -0.26958 0.18327 2 1PX -0.08929 -0.01573 0.08285 -0.14963 0.01622 3 1PY 0.06840 -0.06943 0.20476 -0.20413 -0.12114 4 1PZ 0.05897 -0.01161 -0.06469 0.17738 0.00870 5 2 H 1S 0.13871 -0.12368 -0.13515 -0.18304 0.11917 6 3 C 1S 0.42075 -0.30399 0.28790 -0.26961 -0.18320 7 1PX -0.08909 -0.01597 -0.08338 -0.15016 -0.01583 8 1PY -0.06863 0.06948 0.20454 0.20374 -0.12119 9 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 10 4 H 1S 0.13871 -0.12361 0.13521 -0.18305 -0.11910 11 5 C 1S 0.34937 -0.08941 -0.47054 0.36870 0.04133 12 1PX 0.04133 -0.11781 -0.05600 -0.05840 0.16479 13 1PY 0.09852 -0.03997 0.01105 -0.08500 0.02326 14 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05071 15 6 C 1S 0.34935 -0.08918 0.47062 0.36865 -0.04136 16 1PX 0.04158 -0.11789 0.05603 -0.05859 -0.16483 17 1PY -0.09840 0.03968 0.01119 0.08486 0.02288 18 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05070 19 7 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03404 20 8 H 1S 0.12144 -0.01634 -0.22679 0.21653 -0.00734 21 9 H 1S 0.12145 -0.01622 0.22682 0.21650 0.00735 22 10 H 1S 0.16154 -0.00769 0.17526 0.23628 0.03397 23 11 C 1S 0.27705 0.50613 -0.11949 -0.12812 -0.40897 24 1PX 0.04585 -0.04502 -0.03291 0.05748 0.03651 25 1PY 0.06291 0.14397 0.08510 -0.08308 0.27848 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 27 12 H 1S 0.11893 0.19659 -0.08212 -0.05948 -0.27192 28 13 H 1S 0.11323 0.21065 -0.07942 -0.01906 -0.28970 29 14 C 1S 0.27704 0.50619 0.11925 -0.12803 0.40900 30 1PX 0.04602 -0.04462 0.03274 0.05728 -0.03734 31 1PY -0.06280 -0.14404 0.08525 0.08326 0.27836 32 1PZ 0.01254 -0.00513 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08206 -0.05940 0.27194 34 16 H 1S 0.11321 0.21070 0.07927 -0.01904 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28057 -0.00135 0.02508 -0.01989 -0.01981 2 1PX -0.07070 -0.13063 0.20766 0.18604 0.14054 3 1PY 0.16658 0.29708 0.03823 0.28635 -0.05506 4 1PZ 0.11735 0.23155 -0.13241 -0.16015 -0.07097 5 2 H 1S -0.25959 -0.24387 0.13840 0.04720 0.10235 6 3 C 1S 0.28061 -0.00139 0.02503 -0.01991 -0.01973 7 1PX 0.07022 -0.12981 0.20770 0.18683 0.14008 8 1PY 0.16667 -0.29741 -0.03773 -0.28588 0.05540 9 1PZ -0.11745 0.23166 -0.13232 -0.16015 -0.07065 10 4 H 1S 0.25961 -0.24392 0.13829 0.04722 0.10208 11 5 C 1S 0.23980 -0.06015 -0.00930 -0.00421 0.02874 12 1PX -0.14982 -0.01602 -0.08308 -0.24099 -0.00980 13 1PY -0.11933 0.34623 -0.09888 -0.04838 -0.04945 14 1PZ 0.25299 0.15529 0.15871 0.30672 0.14785 15 6 C 1S -0.23982 -0.06010 -0.00918 -0.00426 0.02883 16 1PX 0.15001 -0.01507 -0.08322 -0.24104 -0.00975 17 1PY -0.11901 -0.34622 0.09866 0.04790 0.04862 18 1PZ -0.25299 0.15543 0.15886 0.30671 0.14799 19 7 H 1S 0.24391 0.14806 0.10455 0.23686 0.10517 20 8 H 1S 0.18743 -0.26314 0.05774 0.03524 0.03421 21 9 H 1S -0.18744 -0.26312 0.05775 0.03528 0.03361 22 10 H 1S -0.24391 0.14810 0.10467 0.23678 0.10547 23 11 C 1S -0.14386 -0.01039 -0.00304 -0.02078 0.02205 24 1PX 0.03165 0.00546 -0.20014 0.11021 0.11486 25 1PY 0.09375 0.09566 -0.04512 -0.19063 0.56155 26 1PZ 0.04983 0.13634 0.42613 -0.22204 -0.02980 27 12 H 1S -0.12483 -0.11915 -0.24207 0.19873 -0.17001 28 13 H 1S -0.07763 0.02117 0.28216 -0.07453 -0.25525 29 14 C 1S 0.14383 -0.01034 -0.00307 -0.02077 0.02207 30 1PX -0.03201 0.00569 -0.20023 0.10966 0.11646 31 1PY 0.09363 -0.09570 0.04425 0.19111 -0.56121 32 1PZ -0.04961 0.13633 0.42617 -0.22194 -0.03008 33 15 H 1S 0.12471 -0.11917 -0.24207 0.19876 -0.17009 34 16 H 1S 0.07771 0.02126 0.28215 -0.07457 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.06363 0.02298 0.06564 0.04694 0.02032 2 1PX -0.14282 0.28439 0.25177 0.04157 0.14726 3 1PY 0.00385 -0.18413 -0.02538 0.38726 0.00573 4 1PZ 0.20115 0.27679 -0.20601 0.19838 -0.13750 5 2 H 1S -0.12687 0.05381 0.27264 -0.22263 0.16188 6 3 C 1S -0.06370 0.02322 -0.06552 0.04697 -0.02028 7 1PX 0.14282 0.28502 -0.25050 0.04289 -0.14717 8 1PY 0.00426 0.18510 -0.02543 -0.38710 0.00503 9 1PZ -0.20150 0.27576 0.20729 0.19826 0.13774 10 4 H 1S 0.12705 0.05496 -0.27251 -0.22239 -0.16207 11 5 C 1S 0.05077 -0.00685 -0.05271 0.00576 -0.01049 12 1PX 0.08665 0.31296 -0.11333 0.07464 -0.10618 13 1PY 0.48481 0.04685 0.01138 -0.32982 0.05667 14 1PZ 0.11757 0.22589 0.29498 -0.03746 0.23676 15 6 C 1S -0.05073 -0.00716 0.05265 0.00573 0.01051 16 1PX -0.08820 0.31273 0.11441 0.07361 0.10604 17 1PY 0.48461 -0.04565 0.01147 0.33003 0.05726 18 1PZ -0.11758 0.22686 -0.29423 -0.03728 -0.23684 19 7 H 1S 0.18674 0.09090 0.20054 -0.15863 0.18449 20 8 H 1S -0.34730 -0.08484 -0.05393 0.26972 -0.06244 21 9 H 1S 0.34738 -0.08483 0.05365 0.26971 0.06275 22 10 H 1S -0.18662 0.09156 -0.20028 -0.15840 -0.18466 23 11 C 1S 0.02234 0.01009 -0.00110 0.00362 -0.00036 24 1PX -0.00007 -0.30294 -0.11979 -0.16851 0.15851 25 1PY -0.00303 -0.03460 0.00152 0.10837 0.00133 26 1PZ 0.04561 -0.19009 0.26957 -0.04904 -0.37568 27 12 H 1S -0.02473 0.09207 -0.19972 -0.03143 0.27936 28 13 H 1S 0.03476 0.02461 0.20555 -0.00872 -0.28233 29 14 C 1S -0.02233 0.01004 0.00112 0.00357 0.00034 30 1PX 0.00045 -0.30358 0.11856 -0.16810 -0.15855 31 1PY -0.00400 0.03386 0.00217 -0.10883 0.00063 32 1PZ -0.04538 -0.18905 -0.27031 -0.04937 0.37569 33 15 H 1S 0.02428 0.09134 0.20005 -0.03123 -0.27936 34 16 H 1S -0.03517 0.02541 -0.20545 -0.00894 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.00041 0.00637 -0.00424 -0.01677 -0.05368 2 1PX 0.20950 0.33993 -0.22863 -0.34379 -0.30365 3 1PY -0.03513 -0.02102 0.04699 0.00883 0.00246 4 1PZ 0.25664 0.29454 -0.20884 -0.29276 -0.29860 5 2 H 1S -0.05373 -0.00625 -0.03351 0.01092 0.00102 6 3 C 1S 0.00052 0.00639 -0.00428 0.01678 0.05367 7 1PX -0.20373 0.34348 -0.22921 0.34334 0.30375 8 1PY -0.03540 0.02264 -0.04769 0.00975 0.00337 9 1PZ -0.25164 0.29868 -0.20931 0.29222 0.29854 10 4 H 1S 0.05366 -0.00707 -0.03353 -0.01104 -0.00104 11 5 C 1S -0.05786 -0.04398 -0.08127 0.01814 -0.04919 12 1PX 0.46842 0.03146 0.47990 0.03078 0.34798 13 1PY -0.15963 -0.03691 -0.14396 0.00632 -0.09763 14 1PZ 0.26435 -0.04472 0.28389 0.02188 0.18004 15 6 C 1S 0.05715 -0.04498 -0.08126 -0.01829 0.04928 16 1PX -0.46744 0.03906 0.47962 -0.02972 -0.34789 17 1PY -0.16032 0.03963 0.14530 0.00653 -0.09869 18 1PZ -0.26478 -0.04029 0.28364 -0.02125 -0.17996 19 7 H 1S -0.00742 -0.09700 0.01190 0.07275 0.01728 20 8 H 1S 0.04136 0.00841 0.00710 0.00184 -0.02126 21 9 H 1S -0.04122 0.00904 0.00710 -0.00187 0.02127 22 10 H 1S 0.00578 -0.09710 0.01209 -0.07274 -0.01731 23 11 C 1S 0.02622 0.07486 0.04541 -0.07000 0.05842 24 1PX -0.21392 0.47930 0.21469 -0.48711 0.34848 25 1PY -0.02386 -0.09914 -0.04193 0.06957 -0.05581 26 1PZ -0.10739 0.18672 0.09108 -0.19695 0.14646 27 12 H 1S 0.07584 0.02286 0.04268 0.03128 -0.00192 28 13 H 1S 0.05227 0.00969 0.04852 0.04307 0.00081 29 14 C 1S -0.02496 0.07532 0.04527 0.07014 -0.05847 30 1PX 0.22186 0.47541 0.21344 0.48733 -0.34844 31 1PY -0.02159 0.10075 0.04233 0.07092 -0.05673 32 1PZ 0.11050 0.18491 0.09057 0.19712 -0.14647 33 15 H 1S -0.07550 0.02413 0.04281 -0.03123 0.00192 34 16 H 1S -0.05204 0.01050 0.04857 -0.04299 -0.00082 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14341 0.07208 -0.00629 0.02417 -0.24188 2 1PX 0.05637 -0.29665 0.00670 -0.00119 0.07203 3 1PY 0.56930 -0.06270 -0.03694 -0.01745 0.15080 4 1PZ -0.04740 0.29513 0.00630 0.00464 -0.06964 5 2 H 1S 0.11080 0.31075 -0.01449 -0.02088 0.16610 6 3 C 1S -0.14340 0.07223 0.00615 0.02410 -0.24210 7 1PX -0.05796 -0.29674 -0.00655 -0.00118 0.07259 8 1PY 0.56917 0.06186 -0.03707 0.01707 -0.15062 9 1PZ 0.04730 0.29523 -0.00637 0.00453 -0.06977 10 4 H 1S -0.11076 0.31071 0.01455 -0.02073 0.16610 11 5 C 1S 0.03958 -0.14401 -0.02915 -0.01890 0.14540 12 1PX 0.12967 -0.22020 -0.00102 -0.00918 0.10863 13 1PY 0.22609 -0.08950 0.00205 -0.04002 0.40410 14 1PZ -0.02700 0.31180 -0.00551 -0.01828 0.07995 15 6 C 1S -0.03957 -0.14404 0.02929 -0.01852 0.14554 16 1PX -0.13033 -0.22038 0.00110 -0.00922 0.10994 17 1PY 0.22576 0.08899 0.00180 0.04004 -0.40384 18 1PZ 0.02704 0.31192 0.00559 -0.01837 0.07987 19 7 H 1S -0.07525 -0.20584 0.01948 0.03874 -0.28618 20 8 H 1S 0.24690 0.04555 0.02666 -0.02810 0.29815 21 9 H 1S -0.24691 0.04560 -0.02651 -0.02843 0.29808 22 10 H 1S 0.07519 -0.20590 -0.01970 0.03863 -0.28610 23 11 C 1S 0.01090 0.00311 0.20531 -0.02408 0.01631 24 1PX 0.00018 0.01144 0.06643 0.17248 0.00054 25 1PY 0.02358 -0.00179 0.62747 0.02450 -0.01612 26 1PZ 0.00049 -0.00454 0.02802 -0.39913 -0.04777 27 12 H 1S 0.00326 -0.00747 0.16827 -0.36490 -0.06344 28 13 H 1S 0.00905 0.00541 0.16358 0.41317 0.02800 29 14 C 1S -0.01087 0.00309 -0.20504 -0.02581 0.01620 30 1PX -0.00026 0.01141 -0.06976 0.17187 0.00049 31 1PY 0.02359 0.00195 0.62752 -0.01815 0.01635 32 1PZ -0.00048 -0.00453 -0.02402 -0.39947 -0.04776 33 15 H 1S -0.00330 -0.00750 -0.16505 -0.36650 -0.06346 34 16 H 1S -0.00907 0.00533 -0.16731 0.41167 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35240 -0.34022 -0.00632 0.07385 -0.15144 2 1PX -0.24865 -0.13164 0.05823 0.04259 0.07904 3 1PY -0.03154 -0.05546 0.03313 -0.00471 -0.28436 4 1PZ 0.17394 0.15574 -0.08043 -0.07042 -0.10158 5 2 H 1S -0.04833 0.39984 -0.05171 -0.11434 -0.11023 6 3 C 1S -0.35225 0.34010 -0.00609 -0.07383 0.15140 7 1PX 0.24860 0.13173 0.05834 -0.04259 -0.07825 8 1PY -0.03081 -0.05522 -0.03315 -0.00480 -0.28457 9 1PZ -0.17385 -0.15568 -0.08055 0.07045 0.10169 10 4 H 1S 0.04832 -0.39967 -0.05190 0.11435 0.11029 11 5 C 1S -0.21348 0.16672 0.39959 0.00831 -0.18667 12 1PX -0.23213 -0.01964 -0.04580 0.01076 0.05040 13 1PY -0.03912 0.11581 -0.14272 -0.01541 0.36988 14 1PZ 0.34128 0.15111 0.14479 0.01118 0.00768 15 6 C 1S 0.21338 -0.16685 0.39965 -0.00827 0.18653 16 1PX 0.23199 0.01932 -0.04608 -0.01076 -0.05133 17 1PY -0.03835 0.11581 0.14281 -0.01536 0.36966 18 1PZ -0.34133 -0.15137 0.14476 -0.01114 -0.00784 19 7 H 1S -0.20128 -0.31405 -0.32113 0.00309 0.02474 20 8 H 1S 0.14846 0.00148 -0.38443 -0.00019 0.43434 21 9 H 1S -0.14862 -0.00140 -0.38459 0.00009 -0.43416 22 10 H 1S 0.20137 0.31430 -0.32109 -0.00311 -0.02461 23 11 C 1S -0.00715 0.08912 0.09919 0.47080 -0.02678 24 1PX 0.01917 -0.03854 -0.02238 -0.13190 -0.00491 25 1PY -0.00762 0.02375 -0.06798 0.03079 -0.04029 26 1PZ 0.00284 0.01454 -0.01952 0.06229 0.02909 27 12 H 1S 0.00449 -0.03604 -0.10348 -0.25312 0.01884 28 13 H 1S 0.00305 -0.07175 -0.07827 -0.40770 -0.02323 29 14 C 1S 0.00713 -0.08909 0.09928 -0.47073 0.02680 30 1PX -0.01922 0.03848 -0.02257 0.13189 0.00500 31 1PY -0.00768 0.02389 0.06789 0.03128 -0.04024 32 1PZ -0.00265 -0.01453 -0.01964 -0.06234 -0.02908 33 15 H 1S -0.00430 0.03600 -0.10364 0.25299 -0.01881 34 16 H 1S -0.00320 0.07174 -0.07820 0.40770 0.02317 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.29811 -0.01262 0.01764 -0.06276 2 1PX -0.06841 0.01048 0.03847 -0.19809 3 1PY 0.24339 -0.02367 -0.01490 0.05185 4 1PZ 0.12813 -0.01410 -0.02854 0.26123 5 2 H 1S 0.39630 -0.01106 -0.05127 0.28375 6 3 C 1S -0.29826 0.01265 0.01769 0.06276 7 1PX -0.06775 -0.01014 0.03864 0.19785 8 1PY -0.24349 -0.02367 0.01517 0.05232 9 1PZ 0.12829 0.01390 -0.02885 -0.26125 10 4 H 1S 0.39646 0.01079 -0.05163 -0.28371 11 5 C 1S 0.09240 0.00164 0.10160 -0.31174 12 1PX 0.12690 0.00445 -0.04628 0.02376 13 1PY -0.14314 0.02435 0.01121 -0.08966 14 1PZ -0.22865 0.01059 0.05690 -0.17362 15 6 C 1S 0.09243 -0.00077 0.10184 0.31158 16 1PX 0.12641 -0.00483 -0.04624 -0.02336 17 1PY 0.14335 0.02434 -0.01147 -0.08963 18 1PZ -0.22868 -0.01024 0.05713 0.17358 19 7 H 1S 0.17203 -0.01644 -0.12830 0.38451 20 8 H 1S -0.19921 0.02400 -0.06161 0.10422 21 9 H 1S -0.19917 -0.02464 -0.06160 -0.10415 22 10 H 1S 0.17191 0.01551 -0.12865 -0.38431 23 11 C 1S -0.04524 0.10631 -0.35948 0.06492 24 1PX 0.00372 0.16424 0.05120 0.01038 25 1PY 0.03332 0.00663 0.27300 -0.01630 26 1PZ 0.00754 -0.45102 0.04916 0.00107 27 12 H 1S 0.04583 -0.42503 0.37568 -0.05686 28 13 H 1S 0.04093 0.27229 0.33038 -0.05608 29 14 C 1S -0.04517 -0.10881 -0.35888 -0.06467 30 1PX 0.00386 -0.16382 0.05322 -0.01037 31 1PY -0.03328 0.00395 -0.27284 -0.01612 32 1PZ 0.00739 0.45131 0.04581 -0.00112 33 15 H 1S 0.04567 0.42757 0.37276 0.05660 34 16 H 1S 0.04097 -0.26992 0.33238 0.05583 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05283 1.00961 3 1PY -0.02892 -0.02691 0.99301 4 1PZ -0.03460 -0.00529 0.02304 1.05066 5 2 H 1S 0.56721 0.42614 -0.37956 -0.56399 0.86250 6 3 C 1S 0.28491 0.01591 0.48760 0.03083 -0.01954 7 1PX 0.01724 0.36971 0.01501 0.24245 -0.00768 8 1PY -0.48754 -0.01215 -0.64804 -0.01607 0.01994 9 1PZ 0.03094 0.24233 0.01697 0.31146 -0.01000 10 4 H 1S -0.01954 -0.00764 -0.01996 -0.01001 -0.01510 11 5 C 1S 0.29854 -0.36379 -0.23932 0.25176 -0.01270 12 1PX 0.33372 0.19710 -0.30620 0.62759 -0.01420 13 1PY 0.25652 -0.34368 -0.06737 0.12856 -0.00703 14 1PZ -0.27031 0.51654 0.18141 0.07717 0.02010 15 6 C 1S -0.00276 -0.00708 -0.00750 -0.01581 0.03982 16 1PX -0.00243 0.00223 -0.02567 -0.02077 0.05912 17 1PY 0.01311 0.01873 0.01552 0.00111 -0.02661 18 1PZ -0.00891 -0.01477 0.00067 -0.01488 -0.02003 19 7 H 1S 0.00167 0.02991 0.00611 0.00067 0.07759 20 8 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01991 21 9 H 1S 0.04892 0.00298 0.06705 0.00970 -0.01274 22 10 H 1S -0.01653 -0.03878 -0.01714 -0.03439 0.00759 23 11 C 1S -0.00181 0.02102 -0.00426 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1.12398 12 1PX -0.03114 0.98524 13 1PY -0.03053 -0.00308 1.08814 14 1PZ 0.03544 -0.02445 0.04790 1.07116 15 6 C 1S -0.03375 0.04141 -0.02940 0.01852 1.12398 16 1PX 0.04133 -0.22927 0.07186 -0.12802 -0.03122 17 1PY 0.02951 -0.07256 0.02694 -0.04478 0.03045 18 1PZ 0.01849 -0.12796 0.04437 -0.11516 0.03544 19 7 H 1S 0.55216 -0.24755 0.30637 0.70751 0.00452 20 8 H 1S 0.55288 -0.07167 -0.80684 -0.10545 0.01343 21 9 H 1S 0.01343 -0.01323 0.00994 -0.00218 0.55287 22 10 H 1S 0.00452 -0.00088 0.01640 0.00242 0.55216 23 11 C 1S 0.01368 -0.10894 0.04806 -0.06671 -0.00427 24 1PX 0.13448 -0.39992 0.14846 -0.22216 -0.03246 25 1PY -0.01923 0.08522 -0.01700 0.04964 0.00088 26 1PZ 0.04800 -0.17382 0.05771 -0.09436 -0.01398 27 12 H 1S 0.00668 -0.01390 0.00270 -0.01079 0.00881 28 13 H 1S -0.00043 -0.02494 0.00035 -0.01256 0.00897 29 14 C 1S -0.00427 -0.00868 -0.00410 -0.01256 0.01372 30 1PX -0.03245 0.00872 -0.00740 -0.01816 0.13450 31 1PY -0.00096 -0.02249 0.01013 -0.01458 0.01959 32 1PZ -0.01399 0.00306 -0.00283 -0.00979 0.04803 33 15 H 1S 0.00882 -0.03343 0.01337 -0.01844 0.00668 34 16 H 1S 0.00896 -0.03438 0.01411 -0.02080 -0.00044 16 17 18 19 20 16 1PX 0.98514 17 1PY 0.00279 1.08813 18 1PZ -0.02432 -0.04796 1.07116 19 7 H 1S -0.00083 -0.01641 0.00243 0.85078 20 8 H 1S -0.01321 -0.00997 -0.00218 -0.00634 0.86533 21 9 H 1S -0.07383 0.80663 -0.10566 0.00060 0.00219 22 10 H 1S -0.24638 -0.30681 0.70773 0.04885 0.00059 23 11 C 1S -0.00869 0.00407 -0.01254 0.00532 -0.00498 24 1PX 0.00862 0.00736 -0.01821 0.02229 -0.00257 25 1PY 0.02250 0.01022 0.01453 0.00138 -0.00106 26 1PZ 0.00302 0.00282 -0.00980 0.01240 -0.00026 27 12 H 1S -0.03336 -0.01344 -0.01840 0.00104 0.00619 28 13 H 1S -0.03438 -0.01422 -0.02080 0.00612 0.00682 29 14 C 1S -0.10893 -0.04839 -0.06668 -0.00850 0.00903 30 1PX -0.39945 -0.14955 -0.22186 -0.05382 -0.00540 31 1PY -0.08626 -0.01763 -0.05017 -0.00741 -0.01367 32 1PZ -0.17368 -0.05816 -0.09423 -0.01923 -0.00214 33 15 H 1S -0.01392 -0.00274 -0.01082 0.00253 -0.00233 34 16 H 1S -0.02489 -0.00043 -0.01252 0.00586 -0.00197 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S 0.00903 -0.00850 1.11902 24 1PX -0.00547 -0.05386 -0.01106 1.02282 25 1PY 0.01366 0.00727 -0.05839 0.00967 1.02278 26 1PZ -0.00214 -0.01925 -0.00611 -0.03904 0.00808 27 12 H 1S -0.00232 0.00253 0.55446 0.14505 -0.39608 28 13 H 1S -0.00197 0.00584 0.55475 -0.38320 -0.39937 29 14 C 1S -0.00498 0.00532 0.30556 0.07327 0.49441 30 1PX -0.00256 0.02225 0.07460 0.66177 -0.04999 31 1PY 0.00106 -0.00132 -0.49424 0.05353 -0.64642 32 1PZ -0.00024 0.01236 0.03008 0.22478 -0.02005 33 15 H 1S 0.00619 0.00104 -0.00745 -0.01683 -0.01205 34 16 H 1S 0.00680 0.00610 -0.00971 -0.01899 -0.01503 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S -0.69522 0.85614 28 13 H 1S 0.59505 -0.01060 0.86254 29 14 C 1S 0.03045 -0.00744 -0.00971 1.11901 30 1PX 0.22473 -0.01683 -0.01901 -0.01120 1.02288 31 1PY 0.02010 0.01201 0.01500 0.05837 -0.00964 32 1PZ 0.19353 0.00266 -0.01895 -0.00605 -0.03897 33 15 H 1S 0.00263 -0.02616 0.07691 0.55445 0.14376 34 16 H 1S -0.01897 0.07692 -0.02605 0.55474 -0.38433 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00824 1.11574 33 15 H 1S 0.39696 -0.69498 0.85613 34 16 H 1S 0.39785 0.59535 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00961 3 1PY 0.00000 0.00000 0.99301 4 1PZ 0.00000 0.00000 0.00000 1.05066 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.10057 7 1PX 0.00000 1.00951 8 1PY 0.00000 0.00000 0.99316 9 1PZ 0.00000 0.00000 0.00000 1.05072 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.00000 0.98524 13 1PY 0.00000 0.00000 1.08814 14 1PZ 0.00000 0.00000 0.00000 1.07116 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 0.98514 17 1PY 0.00000 1.08813 18 1PZ 0.00000 0.00000 1.07116 19 7 H 1S 0.00000 0.00000 0.00000 0.85078 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11902 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 1.11570 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 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 1.02273 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00961 3 1PY 0.99301 4 1PZ 1.05066 5 2 H 1S 0.86250 6 3 C 1S 1.10057 7 1PX 1.00951 8 1PY 0.99316 9 1PZ 1.05072 10 4 H 1S 0.86249 11 5 C 1S 1.12398 12 1PX 0.98524 13 1PY 1.08814 14 1PZ 1.07116 15 6 C 1S 1.12398 16 1PX 0.98514 17 1PY 1.08813 18 1PZ 1.07116 19 7 H 1S 0.85078 20 8 H 1S 0.86533 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11570 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02273 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153949 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268414 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 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 4.280363 0.000000 0.000000 15 H 0.000000 0.000000 0.856131 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.153843 2 H 0.137501 3 C -0.153949 4 H 0.137508 5 C -0.268512 6 C -0.268414 7 H 0.149218 8 H 0.134669 9 H 0.134660 10 H 0.149203 11 C -0.280318 12 H 0.143863 13 H 0.137457 14 C -0.280363 15 H 0.143869 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016342 3 C -0.016441 5 C 0.015375 6 C 0.015449 11 C 0.001002 14 C 0.000957 APT charges: 1 1 C -0.194215 2 H 0.154275 3 C -0.194505 4 H 0.154284 5 C -0.219894 6 C -0.219673 7 H 0.122233 8 H 0.154953 9 H 0.154944 10 H 0.122220 11 C -0.303715 12 H 0.135701 13 H 0.150709 14 C -0.303839 15 H 0.135739 16 H 0.150709 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039940 3 C -0.040221 5 C 0.057291 6 C 0.057491 11 C -0.017305 14 C -0.017391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0006 Z= 0.1477 Tot= 0.5517 N-N= 1.440470910526D+02 E-N=-2.461440835756D+02 KE=-2.102704641566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941256 4 O -0.805969 -0.818328 5 O -0.751850 -0.777570 6 O -0.656493 -0.680200 7 O -0.619267 -0.613092 8 O -0.588270 -0.586498 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462268 -0.453801 13 O -0.461056 -0.480601 14 O -0.440239 -0.447724 15 O -0.429254 -0.457699 16 O -0.327549 -0.360854 17 O -0.325337 -0.354729 18 V 0.017312 -0.260071 19 V 0.030665 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188132 23 V 0.209690 -0.151709 24 V 0.210101 -0.237057 25 V 0.216288 -0.211607 26 V 0.218221 -0.178904 27 V 0.224916 -0.243692 28 V 0.229008 -0.244547 29 V 0.234948 -0.245869 30 V 0.238250 -0.189012 31 V 0.239724 -0.207087 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704641566D+01 Exact polarizability: 62.759 -0.009 67.157 -6.718 -0.010 33.556 Approx polarizability: 52.476 -0.012 60.151 -7.647 -0.010 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4581 -3.5604 -1.5019 -0.1226 -0.0061 1.9491 Low frequencies --- 5.4719 145.1262 200.5483 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5151372 4.9010291 3.6316543 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4581 145.1261 200.5483 Red. masses -- 6.8314 2.0456 4.7241 Frc consts -- 3.6207 0.0254 0.1119 IR Inten -- 15.7418 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 2 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 3 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 4 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 5 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 6 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 7 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 8 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 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 -0.20 0.21 0.30 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3491 355.0777 406.8807 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 1 0.33 0.04 0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 3 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 4 1 0.33 -0.04 0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 5 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 6 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 7 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 8 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 9 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 -0.20 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 -0.20 0.00 0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.5438 592.4239 662.0125 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5611 3.2304 5.9860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 3 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 4 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 5 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 6 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 7 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 8 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -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 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9463 796.7995 863.1655 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7884 0.0022 9.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 2 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 3 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 4 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 5 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 6 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 7 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 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 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0342 924.2210 927.0781 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8624 26.8053 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 3 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 4 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 5 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -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 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.6878 973.5470 1035.6160 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4529 2.0744 0.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 2 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 3 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 4 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 5 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 6 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 9 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 10 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 -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 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8369 1092.3077 1092.6853 Red. masses -- 1.4826 1.2136 1.3311 Frc consts -- 0.9591 0.8532 0.9364 IR Inten -- 10.1544 111.2317 2.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 2 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 3 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 4 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 5 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 6 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 -0.06 -0.03 -0.04 7 1 0.15 0.31 -0.10 0.35 -0.06 0.12 -0.31 0.13 -0.14 8 1 -0.39 -0.05 0.28 0.27 -0.04 0.15 -0.31 0.03 -0.09 9 1 0.39 -0.05 -0.28 0.24 0.04 0.15 0.33 0.03 0.10 10 1 -0.15 0.31 0.10 0.31 0.04 0.10 0.34 0.14 0.15 11 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 12 1 0.20 -0.04 0.05 0.38 -0.08 0.11 -0.32 0.01 -0.06 13 1 0.13 -0.02 0.08 0.32 -0.08 0.16 -0.25 0.09 -0.12 14 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 -0.20 -0.04 -0.05 0.35 0.08 0.10 0.36 0.02 0.08 16 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 0.28 0.10 0.14 22 23 24 A A A Frequencies -- 1132.4302 1176.4501 1247.8453 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 3 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 4 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 5 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 6 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 7 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 8 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 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 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0749 1306.1306 1324.1654 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1915 0.3223 23.8701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 3 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 5 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 8 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -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 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2316 1388.6994 1443.9529 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6793 15.5377 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 2 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 3 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 4 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 5 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 6 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 7 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 8 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.02 -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 -0.26 0.03 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8405 1609.6466 2704.6887 Red. masses -- 8.9514 7.0473 1.0872 Frc consts -- 13.6002 10.7580 4.6859 IR Inten -- 1.6023 0.1674 0.7451 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 2 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 3 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 4 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 5 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 6 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 7 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 11 6 -0.01 0.39 0.00 -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 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7044 2711.7492 2735.8139 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4362 10.0256 86.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 3 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 5 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 7 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 8 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 0.01 0.06 0.00 9 1 -0.05 0.36 -0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 10 1 0.18 0.16 -0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 0.02 0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 13 1 -0.03 -0.03 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 0.00 -0.02 0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0831 2758.4266 2762.5898 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9013 90.6798 28.0975 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 3 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 4 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 5 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 6 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 7 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 8 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 13 1 0.01 0.01 -0.02 -0.19 -0.20 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 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7523 2771.6684 2774.1275 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1606 24.7774 141.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 3 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 5 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 6 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 7 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 8 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 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 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.24109 466.81354 734.95135 X 0.99964 -0.00057 -0.02686 Y 0.00057 1.00000 -0.00004 Z 0.02686 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): 4.39922 3.86609 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09383 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.54 391.85 510.88 585.41 (Kelvin) 672.69 852.36 952.49 1025.77 1146.42 1241.90 1292.07 1329.75 1333.86 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.52 2310.44 2315.92 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128939D-45 -45.889616 -105.664745 Total V=0 0.356864D+14 13.552503 31.205790 Vib (Bot) 0.328488D-58 -58.483480 -134.663190 Vib (Bot) 1 0.139913D+01 0.145857 0.335849 Vib (Bot) 2 0.994042D+00 -0.002595 -0.005976 Vib (Bot) 3 0.708757D+00 -0.149503 -0.344243 Vib (Bot) 4 0.517883D+00 -0.285769 -0.658006 Vib (Bot) 5 0.435838D+00 -0.360675 -0.830484 Vib (Bot) 6 0.361512D+00 -0.441877 -1.017459 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370379 Vib (V=0) 0.909156D+01 0.958638 2.207346 Vib (V=0) 1 0.198578D+01 0.297932 0.686014 Vib (V=0) 2 0.161271D+01 0.207556 0.477915 Vib (V=0) 3 0.136737D+01 0.135887 0.312892 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111700D+01 0.048054 0.110648 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031187 -0.000041562 0.000018321 2 1 0.000002034 -0.000002020 0.000002074 3 6 -0.000031956 0.000050830 0.000021483 4 1 0.000004517 0.000002803 0.000004560 5 6 0.000034175 0.000014810 -0.000011064 6 6 0.000043053 -0.000014579 -0.000014385 7 1 0.000022038 -0.000004550 0.000017442 8 1 0.000000530 0.000002570 -0.000006415 9 1 0.000001422 -0.000001390 -0.000001106 10 1 0.000006993 0.000001241 0.000004365 11 6 -0.000007282 0.000048650 -0.000008045 12 1 -0.000009001 -0.000003269 0.000000648 13 1 -0.000018426 0.000003771 -0.000009526 14 6 -0.000003943 -0.000058333 -0.000013302 15 1 -0.000011279 -0.000000299 -0.000001007 16 1 -0.000001689 0.000001328 -0.000004043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058333 RMS 0.000019709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047739 RMS 0.000010994 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 --- -0.10191 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04756 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56155 Eigenvalues --- 0.56697 0.64383 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R2 D42 1 -0.59268 -0.59256 0.16019 -0.15732 0.15628 D40 D12 D8 R5 R3 1 -0.15618 0.13979 -0.13977 0.13639 0.13635 Angle between quadratic step and forces= 74.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031414 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66658 0.00003 0.00000 0.00002 0.00002 2.66661 R3 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60744 -0.00005 0.00000 -0.00006 -0.00006 2.60738 R6 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R7 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99651 0.00004 0.00000 -0.00025 -0.00025 3.99626 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99609 0.00003 0.00000 0.00017 0.00017 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R14 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A3 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.12528 -0.00001 0.00000 -0.00007 -0.00007 2.12521 A8 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A9 1.74398 -0.00001 0.00000 0.00003 0.00003 1.74401 A10 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A11 1.52479 0.00002 0.00000 0.00058 0.00058 1.52537 A12 1.78156 0.00000 0.00000 -0.00022 -0.00022 1.78134 A13 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A14 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A15 1.74417 -0.00001 0.00000 -0.00016 -0.00016 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A18 1.52524 0.00001 0.00000 0.00013 0.00013 1.52537 A19 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A20 1.56357 0.00001 0.00000 0.00044 0.00044 1.56401 A21 1.91790 -0.00001 0.00000 -0.00001 -0.00001 1.91790 A22 1.99337 0.00000 0.00000 -0.00013 -0.00013 1.99325 A23 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A24 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A25 1.91788 0.00001 0.00000 0.00002 0.00002 1.91790 A26 1.57187 0.00000 0.00000 0.00022 0.00022 1.57209 A27 1.56414 0.00000 0.00000 -0.00013 -0.00013 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A30 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.96283 0.00000 0.00000 -0.00022 -0.00022 2.96261 D3 -2.96230 0.00000 0.00000 -0.00031 -0.00031 -2.96261 D4 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D5 2.74007 -0.00001 0.00000 -0.00054 -0.00054 2.73953 D6 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D7 -1.91886 0.00001 0.00000 0.00015 0.00015 -1.91871 D8 -0.58374 -0.00001 0.00000 -0.00051 -0.00051 -0.58425 D9 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D10 1.04051 0.00001 0.00000 0.00018 0.00018 1.04069 D11 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D12 0.58410 0.00000 0.00000 0.00015 0.00015 0.58425 D13 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D14 -0.01240 0.00000 0.00000 0.00021 0.00021 -0.01219 D15 -2.73975 0.00000 0.00000 0.00022 0.00022 -2.73953 D16 1.91855 0.00000 0.00000 0.00016 0.00016 1.91871 D17 1.23503 0.00000 0.00000 0.00046 0.00046 1.23549 D18 -3.05477 0.00000 0.00000 0.00033 0.00033 -3.05445 D19 -0.90924 0.00000 0.00000 0.00042 0.00042 -0.90882 D20 -2.92228 0.00000 0.00000 0.00049 0.00049 -2.92179 D21 -0.92890 0.00000 0.00000 0.00036 0.00036 -0.92854 D22 1.21663 0.00000 0.00000 0.00045 0.00045 1.21708 D23 -0.94415 0.00001 0.00000 0.00061 0.00061 -0.94354 D24 1.04923 0.00000 0.00000 0.00048 0.00048 1.04971 D25 -3.08843 0.00000 0.00000 0.00057 0.00057 -3.08785 D26 0.90834 0.00001 0.00000 0.00049 0.00049 0.90882 D27 -1.23586 0.00000 0.00000 0.00037 0.00037 -1.23549 D28 3.05399 0.00000 0.00000 0.00046 0.00046 3.05444 D29 3.08741 0.00000 0.00000 0.00044 0.00044 3.08785 D30 0.94322 0.00000 0.00000 0.00032 0.00032 0.94354 D31 -1.05012 0.00000 0.00000 0.00041 0.00041 -1.04971 D32 -1.21754 0.00000 0.00000 0.00046 0.00046 -1.21709 D33 2.92145 0.00000 0.00000 0.00034 0.00034 2.92179 D34 0.92811 0.00000 0.00000 0.00043 0.00043 0.92854 D35 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D36 1.78872 0.00000 0.00000 -0.00025 -0.00025 1.78847 D37 -1.78001 0.00000 0.00000 -0.00042 -0.00042 -1.78043 D38 -1.78787 0.00000 0.00000 -0.00060 -0.00060 -1.78847 D39 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D40 2.71475 -0.00001 0.00000 -0.00046 -0.00046 2.71429 D41 1.78047 0.00001 0.00000 -0.00004 -0.00004 1.78043 D42 -2.71455 0.00001 0.00000 0.00026 0.00026 -2.71429 D43 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.682211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1415 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7118 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,3,6) 120.7142 -DE/DX = 0.0 ! ! A6 A(4,3,6) 120.1403 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7694 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9632 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9227 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.366 -DE/DX = 0.0 ! ! A11 A(7,5,11) 87.3643 -DE/DX = 0.0 ! ! A12 A(8,5,11) 102.0758 -DE/DX = 0.0 ! ! A13 A(3,6,9) 120.959 -DE/DX = 0.0 ! ! A14 A(3,6,10) 121.7645 -DE/DX = 0.0 ! ! A15 A(3,6,14) 99.9337 -DE/DX = 0.0 ! ! A16 A(9,6,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(9,6,14) 102.0601 -DE/DX = 0.0 ! ! A18 A(10,6,14) 87.39 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.0724 -DE/DX = 0.0 ! ! A20 A(5,11,13) 89.5857 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8878 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2119 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6486 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9065 -DE/DX = 0.0 ! ! A25 A(6,14,11) 109.8862 -DE/DX = 0.0 ! ! A26 A(6,14,15) 90.0613 -DE/DX = 0.0 ! ! A27 A(6,14,16) 89.6184 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.649 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9004 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0162 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 169.7577 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7275 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.014 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 156.9947 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 0.7059 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9428 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -33.4456 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) 170.2656 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.6169 -DE/DX = 0.0 ! ! D11 D(1,3,6,9) -170.2679 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 33.4664 -DE/DX = 0.0 ! ! D13 D(1,3,6,14) -59.6327 -DE/DX = 0.0 ! ! D14 D(4,3,6,9) -0.7104 -DE/DX = 0.0 ! ! D15 D(4,3,6,10) -156.9761 -DE/DX = 0.0 ! ! D16 D(4,3,6,14) 109.9248 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 70.7623 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -175.0257 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -52.0958 -DE/DX = 0.0 ! ! D20 D(7,5,11,12) -167.4341 -DE/DX = 0.0 ! ! D21 D(7,5,11,13) -53.2221 -DE/DX = 0.0 ! ! D22 D(7,5,11,14) 69.7079 -DE/DX = 0.0 ! ! D23 D(8,5,11,12) -54.0958 -DE/DX = 0.0 ! ! D24 D(8,5,11,13) 60.1162 -DE/DX = 0.0 ! ! D25 D(8,5,11,14) -176.9539 -DE/DX = 0.0 ! ! D26 D(3,6,14,11) 52.0438 -DE/DX = 0.0 ! ! D27 D(3,6,14,15) -70.8095 -DE/DX = 0.0 ! ! D28 D(3,6,14,16) 174.9806 -DE/DX = 0.0 ! ! D29 D(9,6,14,11) 176.8958 -DE/DX = 0.0 ! ! D30 D(9,6,14,15) 54.0425 -DE/DX = 0.0 ! ! D31 D(9,6,14,16) -60.1673 -DE/DX = 0.0 ! ! D32 D(10,6,14,11) -69.76 -DE/DX = 0.0 ! ! D33 D(10,6,14,15) 167.3867 -DE/DX = 0.0 ! ! D34 D(10,6,14,16) 53.1768 -DE/DX = 0.0 ! ! D35 D(5,11,14,6) 0.0318 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) 102.4861 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -101.9872 -DE/DX = 0.0 ! ! D38 D(12,11,14,6) -102.4375 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0168 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 155.5436 -DE/DX = 0.0 ! ! D41 D(13,11,14,6) 102.0135 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -155.5322 -DE/DX = 0.0 ! ! 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559,0.11001205,0.00027553,0.00317320,-0.00090169,0.00024988,-0.0001053 9,-0.00004062,0.00150194,-0.00270797,-0.00146017,0.00014947,0.00000610 ,0.00014694,-0.00402818,-0.00001337,-0.00026734,-0.00450620,-0.0003583 6,0.00112036,0.00022413,0.00000612,0.00030822,0.00017114,-0.00001872,0 .00017290,-0.00015157,0.00020084,0.00003726,-0.00075235,-0.00000868,0. 00050143,0.00615231,-0.01450183,0.00095529,0.00199147,-0.00031841,0.00 049976,-0.00151661,0.00033046,0.00046636,0.06913354,-0.06224556,-0.130 11717,0.01250215,-0.00660817,-0.01959379,-0.08139667,0.08316949,0.1481 7213||0.00003119,0.00004156,-0.00001832,-0.00000203,0.00000202,-0.0000 0207,0.00003196,-0.00005083,-0.00002148,-0.00000452,-0.00000280,-0.000 00456,-0.00003417,-0.00001481,0.00001106,-0.00004305,0.00001458,0.0000 1439,-0.00002204,0.00000455,-0.00001744,-0.00000053,-0.00000257,0.0000 0642,-0.00000142,0.00000139,0.00000111,-0.00000699,-0.00000124,-0.0000 0437,0.00000728,-0.00004865,0.00000804,0.00000900,0.00000327,-0.000000 65,0.00001843,-0.00000377,0.00000953,0.00000394,0.00005833,0.00001330, 0.00001128,0.00000030,0.00000101,0.00000169,-0.00000133,0.00000404|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:08:25 2016.