Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7200. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise1\TSPM6withpopfull.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75342 0.98174 0. H -1.3388 1.49996 -0.75905 C 0.12822 1.68506 0.79486 H 0.24351 2.75532 0.68611 H 0.44308 1.31454 1.76544 C -0.75553 -0.42937 -0.00008 H -1.3425 -0.94574 -0.75917 C 0.12399 -1.13544 0.79466 H 0.44011 -0.766 1.76523 H 0.23608 -2.20601 0.68571 C 1.96318 0.96335 0.03097 H 2.49155 1.5188 0.79566 H 1.80034 1.51574 -0.88662 C 1.96125 -0.4184 0.03111 H 1.79693 -0.97053 -0.88637 H 2.48786 -0.97516 0.79606 Add virtual bond connecting atoms C11 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 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) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1412 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.342 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9593 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.763 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9271 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.366 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0546 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.409 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1406 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7666 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9578 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9224 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3673 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3882 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0712 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6126 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0868 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8805 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2012 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9028 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6491 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8947 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0687 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6056 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9027 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2057 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9594 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9233 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2607 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4806 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6368 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0028 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7429 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7468 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -175.0224 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 70.7764 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -52.0867 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 60.1298 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -54.0714 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -176.9344 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -53.2171 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -167.4183 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 69.7187 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.4738 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.257 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.6164 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9644 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6952 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9454 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0558 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8026 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9916 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7493 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.3923 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.1865 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9062 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0478 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.158 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0164 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.4859 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -101.9933 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0253 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5052 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0155 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4664 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0031 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5239 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 -0.753425 0.981735 0.000000 2 1 0 -1.338800 1.499955 -0.759053 3 6 0 0.128217 1.685064 0.794859 4 1 0 0.243506 2.755317 0.686108 5 1 0 0.443084 1.314535 1.765438 6 6 0 -0.755534 -0.429371 -0.000080 7 1 0 -1.342497 -0.945744 -0.759170 8 6 0 0.123991 -1.135444 0.794660 9 1 0 0.440107 -0.766001 1.765228 10 1 0 0.236082 -2.206013 0.685707 11 6 0 1.963175 0.963345 0.030969 12 1 0 2.491547 1.518799 0.795662 13 1 0 1.800342 1.515738 -0.886615 14 6 0 1.961252 -0.418404 0.031112 15 1 0 1.796932 -0.970526 -0.886365 16 1 0 2.487863 -0.975159 0.796055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483569 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811253 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391041 4.278094 3.830249 8 C 2.425653 3.391034 2.820511 3.894109 2.654548 9 H 2.755926 3.830282 2.654545 3.688202 2.080538 10 H 3.407500 4.278058 3.894102 4.961336 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369171 2.568008 2.275608 13 H 2.755535 3.141772 2.377399 2.536484 2.985970 14 C 3.054640 3.898051 2.892733 3.667721 2.883713 15 H 3.331859 3.994033 3.558551 4.332171 3.753194 16 H 3.868990 4.815382 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379752 2.144985 0.000000 9 H 2.158516 3.095573 1.085550 0.000000 10 H 2.147106 2.483517 1.081921 1.811250 0.000000 11 C 3.054832 3.898257 2.893223 2.884099 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355851 13 H 3.331951 3.994067 3.558877 3.753511 4.332498 14 C 2.716987 3.437643 2.114871 2.332780 2.569096 15 H 2.755618 3.142102 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083334 1.818744 0.000000 14 C 1.381750 2.149071 2.146863 0.000000 15 H 2.146857 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493961 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262237 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269663 -2.480414 0.400661 11 6 0 1.457431 0.688943 -0.254077 12 1 0 1.985803 1.244397 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692806 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249561 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991586 3.8661884 2.4556526 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.379484109520 1.336668003674 -0.538658834194 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 -3.485682271037 2.315962189225 -1.973061124539 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 -0.713421811047 2.665766729652 0.963406990066 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 -0.495556610024 4.688251731701 0.757897383388 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 H5 Shell 5 S 6 bf 11 - 11 -0.118409608332 1.965568229170 2.797535490396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.383470286729 -1.329935879684 -0.538810012284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.492669879412 -2.305739122296 -1.973282222496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.721409282375 -2.664220943730 0.963030934565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.124036421156 -1.966075018868 2.797138647908 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 -0.509588555469 -4.687303219250 0.757139603209 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 2.754145893370 1.301914506244 -0.480135905584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.752624562829 2.351570166781 0.964924440151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.446436409532 2.345786079912 -2.214118369502 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 2.750511220717 -1.309212687129 -0.479865674747 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 2.439991131146 -2.352571972341 -2.213645937969 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 3.745661495422 -2.361327438194 0.965667102521 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 144.0469632190 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) = 0.112860186460 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=5.76D-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=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30389 0.28796 -0.26962 0.18319 2 1PX 0.08908 0.01599 0.08340 0.15019 -0.01584 3 1PY -0.06864 0.06950 0.20450 0.20371 0.12113 4 1PZ 0.05900 -0.01159 0.06471 0.17740 0.00874 5 2 H 1S 0.13872 -0.12357 0.13524 -0.18306 0.11908 6 3 C 1S 0.34938 -0.08910 0.47061 0.36868 0.04133 7 1PX -0.04161 0.11788 -0.05606 0.05860 -0.16481 8 1PY -0.09839 0.03964 0.01121 0.08485 -0.02287 9 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 10 4 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00739 11 5 H 1S 0.16154 -0.00768 0.17523 0.23629 -0.03392 12 6 C 1S 0.42077 -0.30414 -0.28772 -0.26962 -0.18319 13 1PX 0.08928 0.01570 -0.08282 0.14959 0.01622 14 1PY 0.06838 -0.06937 0.20482 -0.20419 0.12114 15 1PZ 0.05900 -0.01165 -0.06469 0.17737 -0.00868 16 7 H 1S 0.13872 -0.12368 -0.13514 -0.18306 -0.11912 17 8 C 1S 0.34934 -0.08953 -0.47055 0.36868 -0.04134 18 1PX -0.04133 0.11778 0.05600 0.05836 0.16474 19 1PY 0.09853 -0.03999 0.01104 -0.08504 -0.02328 20 1PZ -0.05784 0.03550 0.05755 0.12102 0.05072 21 9 H 1S 0.16152 -0.00783 -0.17525 0.23629 0.03400 22 10 H 1S 0.12144 -0.01640 -0.22680 0.21651 0.00732 23 11 C 1S 0.27704 0.50624 0.11911 -0.12799 -0.40900 24 1PX -0.04602 0.04464 -0.03274 -0.05727 -0.03735 25 1PY -0.06279 -0.14405 0.08528 0.08323 -0.27839 26 1PZ 0.01257 -0.00508 0.01094 0.06220 0.00323 27 12 H 1S 0.11321 0.21072 0.07923 -0.01903 -0.28971 28 13 H 1S 0.11892 0.19667 0.08197 -0.05942 -0.27196 29 14 C 1S 0.27703 0.50613 -0.11958 -0.12801 0.40900 30 1PX -0.04584 0.04506 0.03290 -0.05749 0.03655 31 1PY 0.06293 0.14399 0.08505 -0.08306 -0.27848 32 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00315 33 15 H 1S 0.11892 0.19660 -0.08217 -0.05941 0.27195 34 16 H 1S 0.11321 0.21065 -0.07943 -0.01904 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.28061 0.00135 0.02508 -0.01992 -0.01970 2 1PX -0.07020 -0.12978 -0.20772 -0.18692 -0.14005 3 1PY 0.16679 0.29743 -0.03769 -0.28583 0.05549 4 1PZ -0.11743 -0.23161 -0.13234 -0.16011 -0.07065 5 2 H 1S 0.25964 0.24389 0.13833 0.04719 0.10212 6 3 C 1S -0.23979 0.06014 -0.00926 -0.00421 0.02882 7 1PX -0.15006 -0.01497 0.08326 0.24094 0.00975 8 1PY -0.11888 0.34628 0.09859 0.04785 0.04845 9 1PZ -0.25308 -0.15529 0.15879 0.30683 0.14801 10 4 H 1S -0.18738 0.26317 0.05770 0.03532 0.03348 11 5 H 1S -0.24396 -0.14802 0.10459 0.23683 0.10552 12 6 C 1S -0.28060 0.00140 0.02503 -0.01987 -0.01986 13 1PX 0.07071 -0.13068 -0.20758 -0.18605 -0.14051 14 1PY 0.16647 -0.29704 0.03835 0.28639 -0.05507 15 1PZ 0.11739 -0.23169 -0.13229 -0.16007 -0.07105 16 7 H 1S -0.25959 0.24395 0.13827 0.04723 0.10235 17 8 C 1S 0.23982 0.06006 -0.00920 -0.00422 0.02873 18 1PX 0.14972 -0.01601 0.08297 0.24083 0.00975 19 1PY -0.11946 -0.34617 -0.09885 -0.04849 -0.04964 20 1PZ 0.25298 -0.15543 0.15885 0.30683 0.14772 21 9 H 1S 0.24391 -0.14809 0.10467 0.23688 0.10507 22 10 H 1S 0.18746 0.26310 0.05771 0.03521 0.03431 23 11 C 1S 0.14379 0.01027 -0.00304 -0.02074 0.02211 24 1PX 0.03196 0.00572 0.20027 -0.10955 -0.11651 25 1PY 0.09364 0.09565 0.04444 0.19095 -0.56121 26 1PZ -0.04981 -0.13625 0.42616 -0.22205 -0.02979 27 12 H 1S 0.07763 -0.02120 0.28216 -0.07454 -0.25517 28 13 H 1S 0.12479 0.11906 -0.24207 0.19875 -0.17008 29 14 C 1S -0.14379 0.01042 -0.00306 -0.02076 0.02204 30 1PX -0.03171 0.00550 0.20010 -0.11009 -0.11493 31 1PY 0.09367 -0.09579 -0.04489 -0.19068 0.56154 32 1PZ 0.04962 -0.13629 0.42621 -0.22203 -0.03001 33 15 H 1S -0.12468 0.11919 -0.24210 0.19874 -0.17005 34 16 H 1S -0.07767 -0.02113 0.28216 -0.07456 -0.25524 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06369 -0.02327 -0.06553 0.04694 -0.02030 2 1PX -0.14290 0.28507 0.25034 -0.04283 0.14719 3 1PY 0.00439 -0.18534 -0.02515 -0.38701 0.00534 4 1PZ -0.20142 -0.27562 0.20742 0.19854 0.13746 5 2 H 1S 0.12707 -0.05523 -0.27240 -0.22262 -0.16178 6 3 C 1S -0.05071 0.00717 0.05266 0.00575 0.01051 7 1PX 0.08822 0.31273 -0.11466 -0.07386 -0.10582 8 1PY 0.48459 0.04589 0.01139 0.33009 0.05690 9 1PZ -0.11746 -0.22710 -0.29410 -0.03752 -0.23673 10 4 H 1S 0.34737 0.08508 0.05350 0.26976 0.06242 11 5 H 1S -0.18660 -0.09183 -0.20019 -0.15865 -0.18443 12 6 C 1S 0.06365 -0.02291 0.06563 0.04699 0.02026 13 1PX 0.14266 0.28419 -0.25202 -0.04191 -0.14713 14 1PY 0.00372 0.18437 -0.02566 0.38711 0.00542 15 1PZ 0.20126 -0.27673 -0.20597 0.19834 -0.13763 16 7 H 1S -0.12683 -0.05372 0.27285 -0.22233 0.16200 17 8 C 1S 0.05076 0.00687 -0.05271 0.00572 -0.01050 18 1PX -0.08677 0.31312 0.11297 -0.07464 0.10609 19 1PY 0.48478 -0.04682 0.01143 -0.32973 0.05688 20 1PZ 0.11778 -0.22543 0.29536 -0.03718 0.23677 21 9 H 1S 0.18677 -0.09070 0.20077 -0.15833 0.18457 22 10 H 1S -0.34733 0.08484 -0.05412 0.26962 -0.06269 23 11 C 1S -0.02233 -0.01003 0.00112 0.00355 0.00033 24 1PX -0.00046 -0.30366 -0.11840 0.16831 0.15847 25 1PY -0.00419 -0.03371 0.00208 -0.10890 0.00079 26 1PZ -0.04547 0.18881 -0.27030 -0.04918 0.37583 27 12 H 1S -0.03526 -0.02559 -0.20536 -0.00877 0.28240 28 13 H 1S 0.02425 -0.09115 0.20002 -0.03139 -0.27946 29 14 C 1S 0.02238 -0.01004 -0.00106 0.00359 -0.00034 30 1PX 0.00009 -0.30284 0.11987 0.16855 -0.15855 31 1PY -0.00287 0.03460 0.00159 0.10841 0.00114 32 1PZ 0.04545 0.19022 0.26931 -0.04937 -0.37579 33 15 H 1S -0.02468 -0.09221 -0.19952 -0.03124 0.27943 34 16 H 1S 0.03467 -0.02442 0.20548 -0.00891 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00055 -0.00637 0.00426 -0.01677 -0.05368 2 1PX -0.20344 0.34363 -0.22916 0.34338 0.30370 3 1PY 0.03538 -0.02265 0.04769 -0.00973 -0.00333 4 1PZ 0.25144 -0.29890 0.20930 -0.29227 -0.29854 5 2 H 1S -0.05368 0.00712 0.03354 0.01102 0.00100 6 3 C 1S -0.05714 0.04499 0.08128 0.01829 -0.04927 7 1PX -0.46739 0.03933 0.47960 -0.02970 -0.34790 8 1PY 0.16040 -0.03971 -0.14538 -0.00653 0.09875 9 1PZ 0.26472 0.04014 -0.28363 0.02119 0.17994 10 4 H 1S 0.04125 -0.00906 -0.00709 0.00187 -0.02130 11 5 H 1S -0.00575 0.09710 -0.01211 0.07274 0.01734 12 6 C 1S 0.00043 -0.00637 0.00424 0.01678 0.05368 13 1PX 0.20971 0.33993 -0.22864 -0.34389 -0.30368 14 1PY 0.03517 0.02103 -0.04701 -0.00884 -0.00244 15 1PZ -0.25680 -0.29434 0.20876 0.29273 0.29852 16 7 H 1S 0.05380 0.00618 0.03356 -0.01094 -0.00101 17 8 C 1S 0.05792 0.04394 0.08130 -0.01813 0.04924 18 1PX 0.46858 0.03112 0.48002 0.03076 0.34805 19 1PY 0.15974 0.03679 0.14402 -0.00631 0.09769 20 1PZ -0.26403 0.04488 -0.28363 -0.02185 -0.17987 21 9 H 1S 0.00749 0.09699 -0.01194 -0.07277 -0.01733 22 10 H 1S -0.04140 -0.00838 -0.00709 -0.00183 0.02127 23 11 C 1S 0.02489 -0.07536 -0.04527 -0.07018 0.05851 24 1PX 0.22222 0.47517 0.21345 0.48727 -0.34844 25 1PY 0.02144 -0.10089 -0.04239 -0.07105 0.05683 26 1PZ -0.11056 -0.18482 -0.09062 -0.19709 0.14650 27 12 H 1S 0.05212 -0.01057 -0.04862 0.04303 0.00079 28 13 H 1S 0.07543 -0.02415 -0.04277 0.03123 -0.00194 29 14 C 1S -0.02622 -0.07489 -0.04545 0.07005 -0.05846 30 1PX -0.21371 0.47943 0.21478 -0.48706 0.34852 31 1PY 0.02395 0.09911 0.04191 -0.06954 0.05581 32 1PZ 0.10728 -0.18669 -0.09106 0.19686 -0.14640 33 15 H 1S -0.07589 -0.02285 -0.04271 -0.03134 0.00197 34 16 H 1S -0.05227 -0.00960 -0.04848 -0.04309 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07219 0.00627 0.02407 -0.24194 2 1PX 0.05803 0.29678 0.00659 0.00119 -0.07250 3 1PY 0.56915 0.06174 -0.03700 0.01727 -0.15055 4 1PZ 0.04744 0.29521 -0.00631 0.00459 -0.06971 5 2 H 1S -0.11073 0.31075 0.01450 -0.02077 0.16606 6 3 C 1S -0.03957 -0.14402 0.02914 -0.01869 0.14533 7 1PX 0.13040 0.22034 -0.00104 0.00926 -0.10996 8 1PY 0.22574 0.08888 0.00200 0.03996 -0.40385 9 1PZ 0.02707 0.31196 0.00548 -0.01829 0.07993 10 4 H 1S -0.24693 0.04562 -0.02661 -0.02822 0.29827 11 5 H 1S 0.07518 -0.20593 -0.01946 0.03863 -0.28609 12 6 C 1S 0.14343 0.07208 -0.00620 0.02410 -0.24203 13 1PX -0.05625 0.29657 -0.00665 0.00115 -0.07209 14 1PY 0.56931 -0.06277 -0.03704 -0.01719 0.15085 15 1PZ -0.04730 0.29517 0.00637 0.00458 -0.06971 16 7 H 1S 0.11079 0.31076 -0.01451 -0.02075 0.16612 17 8 C 1S 0.03953 -0.14398 -0.02927 -0.01864 0.14538 18 1PX -0.12967 0.22006 0.00110 0.00913 -0.10881 19 1PY 0.22608 -0.08964 0.00187 -0.03998 0.40416 20 1PZ -0.02696 0.31186 -0.00554 -0.01831 0.07987 21 9 H 1S -0.07520 -0.20586 0.01962 0.03861 -0.28599 22 10 H 1S 0.24691 0.04552 0.02655 -0.02825 0.29823 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02478 0.01613 24 1PX 0.00028 -0.01143 0.06892 -0.17231 -0.00049 25 1PY 0.02359 0.00185 0.62738 -0.02157 0.01626 26 1PZ -0.00048 -0.00453 -0.02641 -0.39934 -0.04771 27 12 H 1S -0.00909 0.00539 -0.16517 0.41259 0.02800 28 13 H 1S -0.00328 -0.00745 -0.16696 -0.36565 -0.06333 29 14 C 1S 0.01088 0.00309 0.20514 -0.02507 0.01627 30 1PX -0.00020 -0.01141 -0.06741 -0.17199 -0.00049 31 1PY 0.02358 -0.00187 0.62760 0.02103 -0.01613 32 1PZ 0.00050 -0.00454 0.02567 -0.39930 -0.04767 33 15 H 1S 0.00329 -0.00748 0.16640 -0.36582 -0.06333 34 16 H 1S 0.00906 0.00536 0.16577 0.41223 0.02794 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35225 0.34027 -0.00606 0.07370 -0.15118 2 1PX 0.24868 -0.13164 -0.05839 -0.04249 -0.07827 3 1PY 0.03085 -0.05511 -0.03319 0.00474 0.28476 4 1PZ 0.17391 -0.15559 -0.08060 -0.07033 -0.10174 5 2 H 1S -0.04828 -0.39972 -0.05196 -0.11410 -0.11059 6 3 C 1S -0.21337 -0.16703 0.39968 0.00827 -0.18657 7 1PX 0.23204 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00950 3 1PY 0.99317 4 1PZ 1.05072 5 2 H 1S 0.86249 6 3 C 1S 1.12397 7 1PX 0.98515 8 1PY 1.08814 9 1PZ 1.07113 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08811 20 1PZ 1.07118 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02288 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11901 30 1PX 1.02281 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268487 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153949 2 H 0.137507 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016443 3 C 0.015465 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.153949 2 H 0.137507 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016443 3 C 0.015465 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469632190D+02 E-N=-2.461439058326D+02 KE=-2.102707394103D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926218 -0.941261 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505153 12 O -0.462292 -0.453824 13 O -0.461047 -0.480586 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193659 -0.188136 23 V 0.209700 -0.151704 24 V 0.210097 -0.237066 25 V 0.216294 -0.211594 26 V 0.218229 -0.178886 27 V 0.224918 -0.243709 28 V 0.229013 -0.244549 29 V 0.234957 -0.245856 30 V 0.238252 -0.189015 31 V 0.239729 -0.207080 32 V 0.244455 -0.201747 33 V 0.244616 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102707394103D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.012 60.149 7.643 -0.013 24.972 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 -0.000003395 -0.000001561 -0.000002651 2 1 -0.000000299 -0.000000121 0.000000476 3 6 0.000006116 0.000006230 0.000001064 4 1 -0.000004525 0.000000968 0.000001062 5 1 0.000003164 0.000000465 -0.000003924 6 6 -0.000003737 0.000005513 -0.000006674 7 1 0.000000226 0.000000380 -0.000000965 8 6 0.000001800 0.000000428 0.000004112 9 1 -0.000000259 -0.000000006 0.000002894 10 1 0.000004578 0.000001497 -0.000000156 11 6 -0.000006383 0.000004876 0.000007525 12 1 -0.000001875 -0.000002694 0.000002157 13 1 -0.000003534 -0.000000158 0.000000244 14 6 0.000008050 -0.000013155 -0.000007617 15 1 -0.000003032 -0.000002018 0.000002147 16 1 0.000003107 -0.000000645 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013155 RMS 0.000003984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010259 RMS 0.000002896 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56162 Eigenvalues --- 0.56705 0.64386 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D39 1 0.59270 0.59262 -0.16021 0.15735 -0.15621 D43 D20 D5 R2 R8 1 0.15616 -0.13973 0.13973 -0.13640 -0.13638 RFO step: Lambda0=2.189959741D-10 Lambda=-1.37754121D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 3.99599 0.00000 0.00000 0.00027 0.00027 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R9 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99653 0.00000 0.00000 -0.00027 -0.00027 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A6 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78119 0.00001 0.00000 0.00015 0.00015 1.78134 A9 1.52558 0.00000 0.00000 -0.00020 -0.00020 1.52537 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74397 0.00000 0.00000 0.00003 0.00003 1.74401 A16 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.52521 0.00000 0.00000 0.00016 0.00016 1.52537 A18 1.78148 -0.00001 0.00000 -0.00014 -0.00014 1.78134 A19 1.56403 0.00000 0.00000 -0.00003 -0.00003 1.56401 A20 1.57231 -0.00001 0.00000 -0.00022 -0.00022 1.57209 A21 1.91778 0.00001 0.00000 0.00012 0.00012 1.91790 A22 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 1.91802 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A26 1.57199 0.00000 0.00000 0.00009 0.00009 1.57209 A27 1.56391 0.00001 0.00000 0.00009 0.00009 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A30 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 0.01223 0.00000 0.00000 -0.00004 -0.00004 0.01219 D2 2.73946 0.00000 0.00000 0.00007 0.00007 2.73953 D3 -1.91852 0.00000 0.00000 -0.00019 -0.00019 -1.91871 D4 2.97161 0.00000 0.00000 -0.00001 -0.00001 2.97159 D5 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D6 1.04086 0.00000 0.00000 -0.00017 -0.00017 1.04069 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.96257 0.00000 0.00000 0.00004 0.00004 2.96261 D9 -2.96264 0.00000 0.00000 0.00003 0.00003 -2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.05472 0.00000 0.00000 0.00027 0.00027 -3.05445 D12 1.23528 0.00000 0.00000 0.00021 0.00021 1.23549 D13 -0.90908 0.00000 0.00000 0.00026 0.00026 -0.90882 D14 1.04946 0.00000 0.00000 0.00025 0.00025 1.04971 D15 -0.94372 0.00000 0.00000 0.00018 0.00018 -0.94354 D16 -3.08809 0.00000 0.00000 0.00024 0.00024 -3.08785 D17 -0.92881 0.00000 0.00000 0.00027 0.00027 -0.92854 D18 -2.92200 0.00000 0.00000 0.00021 0.00021 -2.92179 D19 1.21682 0.00000 0.00000 0.00026 0.00026 1.21709 D20 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D21 -2.97154 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D22 -1.04050 0.00000 0.00000 -0.00019 -0.00019 -1.04069 D23 -2.73955 0.00000 0.00000 0.00001 0.00001 -2.73953 D24 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D25 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91871 D26 0.90854 0.00000 0.00000 0.00028 0.00028 0.90882 D27 -1.23574 0.00000 0.00000 0.00025 0.00025 -1.23549 D28 3.05418 0.00000 0.00000 0.00027 0.00027 3.05445 D29 -1.21735 0.00000 0.00000 0.00027 0.00027 -1.21709 D30 2.92155 0.00000 0.00000 0.00024 0.00024 2.92179 D31 0.92828 0.00000 0.00000 0.00026 0.00026 0.92854 D32 3.08760 0.00000 0.00000 0.00026 0.00026 3.08785 D33 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D34 -1.04995 0.00000 0.00000 0.00025 0.00025 -1.04971 D35 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D36 1.78872 0.00000 0.00000 -0.00025 -0.00025 1.78847 D37 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D38 1.78068 0.00000 0.00000 -0.00025 -0.00025 1.78043 D39 -2.71408 0.00000 0.00000 -0.00021 -0.00021 -2.71429 D40 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D41 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D42 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D43 2.71440 0.00000 0.00000 -0.00011 -0.00011 2.71429 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-6.778208D-09 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) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9593 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.763 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.366 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0546 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.409 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7666 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9578 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9224 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3882 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0712 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6126 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0868 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8805 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2012 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9028 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8947 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0687 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6056 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9027 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9594 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2607 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4806 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6368 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7429 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7468 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -175.0224 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 70.7764 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -52.0867 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 60.1298 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -54.0714 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -176.9344 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -53.2171 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -167.4183 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 69.7187 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4738 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.257 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6164 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9644 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6952 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9454 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0558 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8026 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9916 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7493 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.3923 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.1865 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9062 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0478 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.158 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0164 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.4859 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -101.9933 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0253 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5052 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0155 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4664 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753425 0.981735 0.000000 2 1 0 -1.338800 1.499955 -0.759053 3 6 0 0.128217 1.685064 0.794859 4 1 0 0.243506 2.755317 0.686108 5 1 0 0.443084 1.314535 1.765438 6 6 0 -0.755534 -0.429371 -0.000080 7 1 0 -1.342497 -0.945744 -0.759170 8 6 0 0.123991 -1.135444 0.794660 9 1 0 0.440107 -0.766001 1.765228 10 1 0 0.236082 -2.206013 0.685707 11 6 0 1.963175 0.963345 0.030969 12 1 0 2.491547 1.518799 0.795662 13 1 0 1.800342 1.515738 -0.886615 14 6 0 1.961252 -0.418404 0.031112 15 1 0 1.796932 -0.970526 -0.886365 16 1 0 2.487863 -0.975159 0.796055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483569 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811253 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391041 4.278094 3.830249 8 C 2.425653 3.391034 2.820511 3.894109 2.654548 9 H 2.755926 3.830282 2.654545 3.688202 2.080538 10 H 3.407500 4.278058 3.894102 4.961336 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369171 2.568008 2.275608 13 H 2.755535 3.141772 2.377399 2.536484 2.985970 14 C 3.054640 3.898051 2.892733 3.667721 2.883713 15 H 3.331859 3.994033 3.558551 4.332171 3.753194 16 H 3.868990 4.815382 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379752 2.144985 0.000000 9 H 2.158516 3.095573 1.085550 0.000000 10 H 2.147106 2.483517 1.081921 1.811250 0.000000 11 C 3.054832 3.898257 2.893223 2.884099 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355851 13 H 3.331951 3.994067 3.558877 3.753511 4.332498 14 C 2.716987 3.437643 2.114871 2.332780 2.569096 15 H 2.755618 3.142102 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083334 1.818744 0.000000 14 C 1.381750 2.149071 2.146863 0.000000 15 H 2.146857 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493961 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262237 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269663 -2.480414 0.400661 11 6 0 1.457431 0.688943 -0.254077 12 1 0 1.985803 1.244397 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692806 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249561 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991586 3.8661884 2.4556526 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|MW4015|17-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.75342464,0.98173515,0 .|H,-1.33879964,1.49995515,-0.759053|C,0.12821736,1.68506415,0.794859| H,0.24350636,2.75531715,0.686108|H,0.44308436,1.31453515,1.765438|C,-0 .75553364,-0.42937085,-0.00008|H,-1.34249664,-0.94574385,-0.75917|C,0. 12399136,-1.13544385,0.79466|H,0.44010736,-0.76600085,1.765228|H,0.236 08236,-2.20601285,0.685707|C,1.96317536,0.96334515,0.030969|H,2.491547 36,1.51879915,0.795662|H,1.80034236,1.51573815,-0.886615|C,1.96125236, -0.41840385,0.031112|H,1.79693236,-0.97052585,-0.886365|H,2.48786336,- 0.97515885,0.796055||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|R MSD=2.175e-009|RMSF=3.984e-006|Dipole=0.2091832,-0.0002111,0.0581346|P olar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:37:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise1\TSPM6withpopfull.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.75342464,0.98173515,0. H,0,-1.33879964,1.49995515,-0.759053 C,0,0.12821736,1.68506415,0.794859 H,0,0.24350636,2.75531715,0.686108 H,0,0.44308436,1.31453515,1.765438 C,0,-0.75553364,-0.42937085,-0.00008 H,0,-1.34249664,-0.94574385,-0.75917 C,0,0.12399136,-1.13544385,0.79466 H,0,0.44010736,-0.76600085,1.765228 H,0,0.23608236,-2.20601285,0.685707 C,0,1.96317536,0.96334515,0.030969 H,0,2.49154736,1.51879915,0.795662 H,0,1.80034236,1.51573815,-0.886615 C,0,1.96125236,-0.41840385,0.031112 H,0,1.79693236,-0.97052585,-0.886365 H,0,2.48786336,-0.97515885,0.796055 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) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1412 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.342 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9593 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.763 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9271 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.366 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0546 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.409 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1406 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7666 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9578 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9224 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3673 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3882 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0712 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6126 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0868 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8805 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2012 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9028 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6491 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8947 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0687 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6056 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9027 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2057 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9594 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9233 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2607 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4806 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6368 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0028 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7429 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7468 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -175.0224 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 70.7764 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -52.0867 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 60.1298 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -54.0714 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -176.9344 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -53.2171 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -167.4183 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 69.7187 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.4738 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.257 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.6164 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9644 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6952 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9454 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0558 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8026 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9916 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7493 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.3923 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.1865 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9062 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0478 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.158 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0164 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.4859 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -101.9933 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0253 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5052 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0155 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4664 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0031 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5239 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753425 0.981735 0.000000 2 1 0 -1.338800 1.499955 -0.759053 3 6 0 0.128217 1.685064 0.794859 4 1 0 0.243506 2.755317 0.686108 5 1 0 0.443084 1.314535 1.765438 6 6 0 -0.755534 -0.429371 -0.000080 7 1 0 -1.342497 -0.945744 -0.759170 8 6 0 0.123991 -1.135444 0.794660 9 1 0 0.440107 -0.766001 1.765228 10 1 0 0.236082 -2.206013 0.685707 11 6 0 1.963175 0.963345 0.030969 12 1 0 2.491547 1.518799 0.795662 13 1 0 1.800342 1.515738 -0.886615 14 6 0 1.961252 -0.418404 0.031112 15 1 0 1.796932 -0.970526 -0.886365 16 1 0 2.487863 -0.975159 0.796055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483569 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811253 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391041 4.278094 3.830249 8 C 2.425653 3.391034 2.820511 3.894109 2.654548 9 H 2.755926 3.830282 2.654545 3.688202 2.080538 10 H 3.407500 4.278058 3.894102 4.961336 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369171 2.568008 2.275608 13 H 2.755535 3.141772 2.377399 2.536484 2.985970 14 C 3.054640 3.898051 2.892733 3.667721 2.883713 15 H 3.331859 3.994033 3.558551 4.332171 3.753194 16 H 3.868990 4.815382 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379752 2.144985 0.000000 9 H 2.158516 3.095573 1.085550 0.000000 10 H 2.147106 2.483517 1.081921 1.811250 0.000000 11 C 3.054832 3.898257 2.893223 2.884099 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355851 13 H 3.331951 3.994067 3.558877 3.753511 4.332498 14 C 2.716987 3.437643 2.114871 2.332780 2.569096 15 H 2.755618 3.142102 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083334 1.818744 0.000000 14 C 1.381750 2.149071 2.146863 0.000000 15 H 2.146857 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493961 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262237 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269663 -2.480414 0.400661 11 6 0 1.457431 0.688943 -0.254077 12 1 0 1.985803 1.244397 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692806 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249561 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991586 3.8661884 2.4556526 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.379484109520 1.336668003674 -0.538658834194 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 -3.485682271037 2.315962189225 -1.973061124539 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 -0.713421811047 2.665766729652 0.963406990066 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 -0.495556610024 4.688251731701 0.757897383388 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 H5 Shell 5 S 6 bf 11 - 11 -0.118409608332 1.965568229170 2.797535490396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.383470286729 -1.329935879684 -0.538810012284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.492669879412 -2.305739122296 -1.973282222496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.721409282375 -2.664220943730 0.963030934565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.124036421156 -1.966075018868 2.797138647908 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 -0.509588555469 -4.687303219250 0.757139603209 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 2.754145893370 1.301914506244 -0.480135905584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.752624562829 2.351570166781 0.964924440151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.446436409532 2.345786079912 -2.214118369502 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 2.750511220717 -1.309212687129 -0.479865674747 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 2.439991131146 -2.352571972341 -2.213645937969 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 3.745661495422 -2.361327438194 0.965667102521 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 144.0469632190 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: "H:\y3com\exercise1\TSPM6withpopfull.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) = 0.112860186460 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=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.21D-08 Max=3.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.67D-09 Max=1.07D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30389 0.28796 -0.26962 0.18319 2 1PX 0.08908 0.01599 0.08340 0.15019 -0.01584 3 1PY -0.06864 0.06950 0.20450 0.20371 0.12113 4 1PZ 0.05900 -0.01159 0.06471 0.17740 0.00874 5 2 H 1S 0.13872 -0.12357 0.13524 -0.18306 0.11908 6 3 C 1S 0.34938 -0.08910 0.47061 0.36868 0.04133 7 1PX -0.04161 0.11788 -0.05606 0.05860 -0.16481 8 1PY -0.09839 0.03964 0.01121 0.08485 -0.02287 9 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 10 4 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00739 11 5 H 1S 0.16154 -0.00768 0.17523 0.23629 -0.03392 12 6 C 1S 0.42077 -0.30414 -0.28772 -0.26962 -0.18319 13 1PX 0.08928 0.01570 -0.08282 0.14959 0.01622 14 1PY 0.06838 -0.06937 0.20482 -0.20419 0.12114 15 1PZ 0.05900 -0.01165 -0.06469 0.17737 -0.00868 16 7 H 1S 0.13872 -0.12368 -0.13514 -0.18306 -0.11912 17 8 C 1S 0.34934 -0.08953 -0.47055 0.36868 -0.04134 18 1PX -0.04133 0.11778 0.05600 0.05836 0.16474 19 1PY 0.09853 -0.03999 0.01104 -0.08504 -0.02328 20 1PZ -0.05784 0.03550 0.05755 0.12102 0.05072 21 9 H 1S 0.16152 -0.00783 -0.17525 0.23629 0.03400 22 10 H 1S 0.12144 -0.01640 -0.22680 0.21651 0.00732 23 11 C 1S 0.27704 0.50624 0.11911 -0.12799 -0.40900 24 1PX -0.04602 0.04464 -0.03274 -0.05727 -0.03735 25 1PY -0.06279 -0.14405 0.08528 0.08323 -0.27839 26 1PZ 0.01257 -0.00508 0.01094 0.06220 0.00323 27 12 H 1S 0.11321 0.21072 0.07923 -0.01903 -0.28971 28 13 H 1S 0.11892 0.19667 0.08197 -0.05942 -0.27196 29 14 C 1S 0.27703 0.50613 -0.11958 -0.12801 0.40900 30 1PX -0.04584 0.04506 0.03290 -0.05749 0.03655 31 1PY 0.06293 0.14399 0.08505 -0.08306 -0.27848 32 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00315 33 15 H 1S 0.11892 0.19660 -0.08217 -0.05941 0.27195 34 16 H 1S 0.11321 0.21065 -0.07943 -0.01904 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.28061 0.00135 0.02508 -0.01992 -0.01970 2 1PX -0.07020 -0.12978 -0.20772 -0.18692 -0.14005 3 1PY 0.16679 0.29743 -0.03769 -0.28583 0.05549 4 1PZ -0.11743 -0.23161 -0.13234 -0.16011 -0.07065 5 2 H 1S 0.25964 0.24389 0.13833 0.04719 0.10212 6 3 C 1S -0.23979 0.06014 -0.00926 -0.00421 0.02882 7 1PX -0.15006 -0.01497 0.08326 0.24094 0.00975 8 1PY -0.11888 0.34628 0.09859 0.04785 0.04845 9 1PZ -0.25308 -0.15529 0.15879 0.30683 0.14801 10 4 H 1S -0.18738 0.26317 0.05770 0.03532 0.03348 11 5 H 1S -0.24396 -0.14802 0.10459 0.23683 0.10552 12 6 C 1S -0.28060 0.00140 0.02503 -0.01987 -0.01986 13 1PX 0.07071 -0.13068 -0.20758 -0.18605 -0.14051 14 1PY 0.16647 -0.29704 0.03835 0.28639 -0.05507 15 1PZ 0.11739 -0.23169 -0.13229 -0.16007 -0.07105 16 7 H 1S -0.25959 0.24395 0.13827 0.04723 0.10235 17 8 C 1S 0.23982 0.06006 -0.00920 -0.00422 0.02873 18 1PX 0.14972 -0.01601 0.08297 0.24083 0.00975 19 1PY -0.11946 -0.34617 -0.09885 -0.04849 -0.04964 20 1PZ 0.25298 -0.15543 0.15885 0.30683 0.14772 21 9 H 1S 0.24391 -0.14809 0.10467 0.23688 0.10507 22 10 H 1S 0.18746 0.26310 0.05771 0.03521 0.03431 23 11 C 1S 0.14379 0.01027 -0.00304 -0.02074 0.02211 24 1PX 0.03196 0.00572 0.20027 -0.10955 -0.11651 25 1PY 0.09364 0.09565 0.04444 0.19095 -0.56121 26 1PZ -0.04981 -0.13625 0.42616 -0.22205 -0.02979 27 12 H 1S 0.07763 -0.02120 0.28216 -0.07454 -0.25517 28 13 H 1S 0.12479 0.11906 -0.24207 0.19875 -0.17008 29 14 C 1S -0.14379 0.01042 -0.00306 -0.02076 0.02204 30 1PX -0.03171 0.00550 0.20010 -0.11009 -0.11493 31 1PY 0.09367 -0.09579 -0.04489 -0.19068 0.56154 32 1PZ 0.04962 -0.13629 0.42621 -0.22203 -0.03001 33 15 H 1S -0.12468 0.11919 -0.24210 0.19874 -0.17005 34 16 H 1S -0.07767 -0.02113 0.28216 -0.07456 -0.25524 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06369 -0.02327 -0.06553 0.04694 -0.02030 2 1PX -0.14290 0.28507 0.25034 -0.04283 0.14719 3 1PY 0.00439 -0.18534 -0.02515 -0.38701 0.00534 4 1PZ -0.20142 -0.27562 0.20742 0.19854 0.13746 5 2 H 1S 0.12707 -0.05523 -0.27240 -0.22262 -0.16178 6 3 C 1S -0.05071 0.00717 0.05266 0.00575 0.01051 7 1PX 0.08822 0.31273 -0.11466 -0.07386 -0.10582 8 1PY 0.48459 0.04589 0.01139 0.33009 0.05690 9 1PZ -0.11746 -0.22710 -0.29410 -0.03752 -0.23673 10 4 H 1S 0.34737 0.08508 0.05350 0.26976 0.06242 11 5 H 1S -0.18660 -0.09183 -0.20019 -0.15865 -0.18443 12 6 C 1S 0.06365 -0.02291 0.06563 0.04699 0.02026 13 1PX 0.14266 0.28419 -0.25202 -0.04191 -0.14713 14 1PY 0.00372 0.18437 -0.02566 0.38711 0.00542 15 1PZ 0.20126 -0.27673 -0.20597 0.19834 -0.13763 16 7 H 1S -0.12683 -0.05372 0.27285 -0.22233 0.16200 17 8 C 1S 0.05076 0.00687 -0.05271 0.00572 -0.01050 18 1PX -0.08677 0.31312 0.11297 -0.07464 0.10609 19 1PY 0.48478 -0.04682 0.01143 -0.32973 0.05688 20 1PZ 0.11778 -0.22543 0.29536 -0.03718 0.23677 21 9 H 1S 0.18677 -0.09070 0.20077 -0.15833 0.18457 22 10 H 1S -0.34733 0.08484 -0.05412 0.26962 -0.06269 23 11 C 1S -0.02233 -0.01003 0.00112 0.00355 0.00033 24 1PX -0.00046 -0.30366 -0.11840 0.16831 0.15847 25 1PY -0.00419 -0.03371 0.00208 -0.10890 0.00079 26 1PZ -0.04547 0.18881 -0.27030 -0.04918 0.37583 27 12 H 1S -0.03526 -0.02559 -0.20536 -0.00877 0.28240 28 13 H 1S 0.02425 -0.09115 0.20002 -0.03139 -0.27946 29 14 C 1S 0.02238 -0.01004 -0.00106 0.00359 -0.00034 30 1PX 0.00009 -0.30284 0.11987 0.16855 -0.15855 31 1PY -0.00287 0.03460 0.00159 0.10841 0.00114 32 1PZ 0.04545 0.19022 0.26931 -0.04937 -0.37579 33 15 H 1S -0.02468 -0.09221 -0.19952 -0.03124 0.27943 34 16 H 1S 0.03467 -0.02442 0.20548 -0.00891 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00055 -0.00637 0.00426 -0.01677 -0.05368 2 1PX -0.20344 0.34363 -0.22916 0.34338 0.30370 3 1PY 0.03538 -0.02265 0.04769 -0.00973 -0.00333 4 1PZ 0.25144 -0.29890 0.20930 -0.29227 -0.29854 5 2 H 1S -0.05368 0.00712 0.03354 0.01102 0.00100 6 3 C 1S -0.05714 0.04499 0.08128 0.01829 -0.04927 7 1PX -0.46739 0.03933 0.47960 -0.02970 -0.34790 8 1PY 0.16040 -0.03971 -0.14538 -0.00653 0.09875 9 1PZ 0.26472 0.04014 -0.28363 0.02119 0.17994 10 4 H 1S 0.04125 -0.00906 -0.00709 0.00187 -0.02130 11 5 H 1S -0.00575 0.09710 -0.01211 0.07274 0.01734 12 6 C 1S 0.00043 -0.00637 0.00424 0.01678 0.05368 13 1PX 0.20971 0.33993 -0.22864 -0.34389 -0.30368 14 1PY 0.03517 0.02103 -0.04701 -0.00884 -0.00244 15 1PZ -0.25680 -0.29434 0.20876 0.29273 0.29852 16 7 H 1S 0.05380 0.00618 0.03356 -0.01094 -0.00101 17 8 C 1S 0.05792 0.04394 0.08130 -0.01813 0.04924 18 1PX 0.46858 0.03112 0.48002 0.03076 0.34805 19 1PY 0.15974 0.03679 0.14402 -0.00631 0.09769 20 1PZ -0.26403 0.04488 -0.28363 -0.02185 -0.17987 21 9 H 1S 0.00749 0.09699 -0.01194 -0.07277 -0.01733 22 10 H 1S -0.04140 -0.00838 -0.00709 -0.00183 0.02127 23 11 C 1S 0.02489 -0.07536 -0.04527 -0.07018 0.05851 24 1PX 0.22222 0.47517 0.21345 0.48727 -0.34844 25 1PY 0.02144 -0.10089 -0.04239 -0.07105 0.05683 26 1PZ -0.11056 -0.18482 -0.09062 -0.19709 0.14650 27 12 H 1S 0.05212 -0.01057 -0.04862 0.04303 0.00079 28 13 H 1S 0.07543 -0.02415 -0.04277 0.03123 -0.00194 29 14 C 1S -0.02622 -0.07489 -0.04545 0.07005 -0.05846 30 1PX -0.21371 0.47943 0.21478 -0.48706 0.34852 31 1PY 0.02395 0.09911 0.04191 -0.06954 0.05581 32 1PZ 0.10728 -0.18669 -0.09106 0.19686 -0.14640 33 15 H 1S -0.07589 -0.02285 -0.04271 -0.03134 0.00197 34 16 H 1S -0.05227 -0.00960 -0.04848 -0.04309 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07219 0.00627 0.02407 -0.24194 2 1PX 0.05803 0.29678 0.00659 0.00119 -0.07250 3 1PY 0.56915 0.06174 -0.03700 0.01727 -0.15055 4 1PZ 0.04744 0.29521 -0.00631 0.00459 -0.06971 5 2 H 1S -0.11073 0.31075 0.01450 -0.02077 0.16606 6 3 C 1S -0.03957 -0.14402 0.02914 -0.01869 0.14533 7 1PX 0.13040 0.22034 -0.00104 0.00926 -0.10996 8 1PY 0.22574 0.08888 0.00200 0.03996 -0.40385 9 1PZ 0.02707 0.31196 0.00548 -0.01829 0.07993 10 4 H 1S -0.24693 0.04562 -0.02661 -0.02822 0.29827 11 5 H 1S 0.07518 -0.20593 -0.01946 0.03863 -0.28609 12 6 C 1S 0.14343 0.07208 -0.00620 0.02410 -0.24203 13 1PX -0.05625 0.29657 -0.00665 0.00115 -0.07209 14 1PY 0.56931 -0.06277 -0.03704 -0.01719 0.15085 15 1PZ -0.04730 0.29517 0.00637 0.00458 -0.06971 16 7 H 1S 0.11079 0.31076 -0.01451 -0.02075 0.16612 17 8 C 1S 0.03953 -0.14398 -0.02927 -0.01864 0.14538 18 1PX -0.12967 0.22006 0.00110 0.00913 -0.10881 19 1PY 0.22608 -0.08964 0.00187 -0.03998 0.40416 20 1PZ -0.02696 0.31186 -0.00554 -0.01831 0.07987 21 9 H 1S -0.07520 -0.20586 0.01962 0.03861 -0.28599 22 10 H 1S 0.24691 0.04552 0.02655 -0.02825 0.29823 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02478 0.01613 24 1PX 0.00028 -0.01143 0.06892 -0.17231 -0.00049 25 1PY 0.02359 0.00185 0.62738 -0.02157 0.01626 26 1PZ -0.00048 -0.00453 -0.02641 -0.39934 -0.04771 27 12 H 1S -0.00909 0.00539 -0.16517 0.41259 0.02800 28 13 H 1S -0.00328 -0.00745 -0.16696 -0.36565 -0.06333 29 14 C 1S 0.01088 0.00309 0.20514 -0.02507 0.01627 30 1PX -0.00020 -0.01141 -0.06741 -0.17199 -0.00049 31 1PY 0.02358 -0.00187 0.62760 0.02103 -0.01613 32 1PZ 0.00050 -0.00454 0.02567 -0.39930 -0.04767 33 15 H 1S 0.00329 -0.00748 0.16640 -0.36582 -0.06333 34 16 H 1S 0.00906 0.00536 0.16577 0.41223 0.02794 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35225 0.34027 -0.00606 0.07370 -0.15118 2 1PX 0.24868 -0.13164 -0.05839 -0.04249 -0.07827 3 1PY 0.03085 -0.05511 -0.03319 0.00474 0.28476 4 1PZ 0.17391 -0.15559 -0.08060 -0.07033 -0.10174 5 2 H 1S -0.04828 -0.39972 -0.05196 -0.11410 -0.11059 6 3 C 1S -0.21337 -0.16703 0.39968 0.00827 -0.18657 7 1PX 0.23204 -0.01916 0.04608 -0.01078 -0.05132 8 1PY 0.03838 0.11584 0.14271 0.01539 -0.36973 9 1PZ 0.34141 -0.15124 0.14482 0.01114 0.00795 10 4 H 1S 0.14851 -0.00128 -0.38452 -0.00010 0.43427 11 5 H 1S -0.20141 0.31429 -0.32117 0.00310 0.02449 12 6 C 1S -0.35215 -0.34034 -0.00650 -0.07386 0.15162 13 1PX -0.24864 0.13155 -0.05823 0.04256 0.07898 14 1PY 0.03154 -0.05549 0.03318 0.00472 0.28417 15 1PZ -0.17397 0.15568 -0.08047 0.07040 0.10154 16 7 H 1S 0.04810 0.39986 -0.05161 0.11433 0.10996 17 8 C 1S 0.21329 0.16673 0.39967 -0.00837 0.18666 18 1PX -0.23194 0.01947 0.04563 0.01071 0.05043 19 1PY 0.03907 0.11582 -0.14258 0.01539 -0.36978 20 1PZ -0.34147 0.15106 0.14481 -0.01125 -0.00763 21 9 H 1S 0.20156 -0.31396 -0.32128 -0.00297 -0.02489 22 10 H 1S -0.14852 0.00152 -0.38429 0.00020 -0.43423 23 11 C 1S -0.00716 -0.08898 0.09920 0.47083 -0.02673 24 1PX -0.01919 -0.03848 0.02263 0.13197 0.00504 25 1PY 0.00768 0.02382 0.06791 -0.03123 0.04029 26 1PZ 0.00277 -0.01452 -0.01959 0.06231 0.02913 27 12 H 1S 0.00312 0.07167 -0.07826 -0.40775 -0.02329 28 13 H 1S 0.00443 0.03596 -0.10352 -0.25307 0.01881 29 14 C 1S 0.00712 0.08894 0.09920 -0.47074 0.02681 30 1PX 0.01920 0.03852 0.02237 -0.13203 -0.00492 31 1PY 0.00766 0.02374 -0.06792 -0.03095 0.04024 32 1PZ -0.00275 0.01454 -0.01957 -0.06239 -0.02915 33 15 H 1S -0.00437 -0.03592 -0.10351 0.25292 -0.01888 34 16 H 1S -0.00310 -0.07164 -0.07818 0.40772 0.02322 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29834 -0.01259 0.01765 0.06276 2 1PX 0.06769 -0.01037 -0.03858 -0.19788 3 1PY -0.24335 0.02377 0.01495 0.05239 4 1PZ 0.12817 -0.01406 -0.02874 -0.26128 5 2 H 1S 0.39638 -0.01107 -0.05144 -0.28375 6 3 C 1S 0.09227 0.00147 0.10186 0.31157 7 1PX -0.12642 -0.00454 0.04619 0.02329 8 1PY 0.14315 -0.02439 -0.01127 -0.08967 9 1PZ -0.22867 0.01059 0.05692 0.17354 10 4 H 1S -0.19885 0.02418 -0.06182 -0.10413 11 5 H 1S 0.17197 -0.01633 -0.12844 -0.38425 12 6 C 1S -0.29807 0.01271 0.01746 -0.06274 13 1PX 0.06845 0.01022 -0.03846 0.19809 14 1PY 0.24356 0.02364 -0.01495 0.05175 15 1PZ 0.12825 0.01389 -0.02855 0.26132 16 7 H 1S 0.39640 0.01075 -0.05116 0.28376 17 8 C 1S 0.09253 -0.00084 0.10157 -0.31177 18 1PX -0.12684 0.00475 0.04619 -0.02363 19 1PY -0.14329 -0.02436 0.01126 -0.08960 20 1PZ -0.22880 -0.01024 0.05688 -0.17364 21 9 H 1S 0.17206 0.01555 -0.12824 0.38448 22 10 H 1S -0.19949 -0.02458 -0.06151 0.10424 23 11 C 1S -0.04514 0.10658 -0.35948 -0.06462 24 1PX -0.00384 -0.16413 -0.05216 0.01036 25 1PY -0.03316 -0.00590 -0.27283 -0.01609 26 1PZ 0.00747 -0.45097 0.04886 -0.00116 27 12 H 1S 0.04087 0.27196 0.33057 0.05581 28 13 H 1S 0.04565 -0.42520 0.37545 0.05652 29 14 C 1S -0.04495 -0.10867 -0.35895 0.06492 30 1PX -0.00370 0.16381 -0.05240 -0.01035 31 1PY 0.03321 -0.00468 0.27305 -0.01628 32 1PZ 0.00745 0.45137 0.04612 0.00113 33 15 H 1S 0.04554 0.42747 0.37302 -0.05681 34 16 H 1S 0.04074 -0.27013 0.33227 -0.05610 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05274 1.00950 3 1PY 0.02907 -0.02695 0.99317 4 1PZ -0.03461 0.00518 -0.02305 1.05072 5 2 H 1S 0.56720 -0.42492 0.38073 -0.56412 0.86249 6 3 C 1S 0.29853 0.36446 0.23827 0.25177 -0.01270 7 1PX -0.33439 0.19544 -0.30697 -0.62784 0.01420 8 1PY -0.25558 -0.34449 -0.06551 -0.12679 0.00699 9 1PZ -0.27039 -0.51686 -0.18001 0.07677 0.02011 10 4 H 1S -0.01343 -0.01604 -0.00249 -0.00266 -0.01991 11 5 H 1S 0.00167 -0.02994 -0.00602 0.00069 0.07758 12 6 C 1S 0.28490 -0.01731 -0.48754 0.03086 -0.01954 13 1PX -0.01586 0.36980 0.01208 -0.24241 0.00763 14 1PY 0.48759 -0.01510 -0.64804 0.01683 -0.01996 15 1PZ 0.03092 -0.24247 -0.01622 0.31147 -0.01001 16 7 H 1S -0.01954 0.00769 0.01994 -0.01000 -0.01510 17 8 C 1S -0.00276 0.00710 0.00747 -0.01580 0.03982 18 1PX 0.00239 0.00219 -0.02564 0.02080 -0.05908 19 1PY -0.01312 0.01878 0.01554 -0.00117 0.02677 20 1PZ -0.00891 0.01478 -0.00071 -0.01489 -0.02000 21 9 H 1S -0.01653 0.03885 0.01702 -0.03440 0.00759 22 10 H 1S 0.04892 -0.00319 -0.06704 0.00972 -0.01274 23 11 C 1S -0.00181 -0.02101 0.00432 0.02367 0.00421 24 1PX 0.00221 -0.00773 -0.00046 0.01326 -0.02530 25 1PY -0.00068 -0.02386 0.00602 0.02094 0.00146 26 1PZ 0.00571 -0.00273 0.00785 0.00325 0.00861 27 12 H 1S 0.00802 -0.03162 0.00800 0.03354 0.00015 28 13 H 1S 0.00072 -0.02822 0.00433 0.02077 0.00670 29 14 C 1S -0.00625 -0.03933 0.00585 0.02949 0.00346 30 1PX 0.01330 0.21625 -0.02354 -0.17263 -0.00330 31 1PY 0.00010 0.02899 -0.00579 -0.02437 -0.00006 32 1PZ -0.00548 -0.08626 0.01122 0.06740 0.00160 33 15 H 1S 0.00161 0.00248 0.00098 -0.00104 0.00308 34 16 H 1S 0.00203 0.00865 -0.00213 -0.00719 0.00247 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX 0.03123 0.98515 8 1PY 0.03044 -0.00278 1.08814 9 1PZ 0.03545 0.02433 -0.04797 1.07113 10 4 H 1S 0.55286 0.07399 0.80663 -0.10555 0.86534 11 5 H 1S 0.55216 0.24626 -0.30693 0.70773 -0.00635 12 6 C 1S -0.00276 0.00243 0.01311 -0.00890 0.04892 13 1PX 0.00708 0.00222 -0.01873 0.01476 -0.00297 14 1PY -0.00749 0.02567 0.01551 0.00067 0.06705 15 1PZ -0.01580 0.02079 0.00110 -0.01487 0.00971 16 7 H 1S 0.03982 -0.05915 -0.02659 -0.02001 -0.01274 17 8 C 1S -0.03375 -0.04133 0.02952 0.01850 0.01343 18 1PX -0.04144 -0.22930 0.07262 0.12800 0.01324 19 1PY -0.02940 -0.07188 0.02696 0.04440 0.00994 20 1PZ 0.01851 0.12788 -0.04477 -0.11507 -0.00218 21 9 H 1S 0.00452 0.00084 -0.01640 0.00241 0.00060 22 10 H 1S 0.01343 0.01320 -0.00998 -0.00218 0.00219 23 11 C 1S 0.01375 0.10897 -0.04842 -0.06671 -0.00498 24 1PX -0.13453 -0.39946 0.14961 0.22192 0.00255 25 1PY 0.01963 0.08636 -0.01767 -0.05024 0.00106 26 1PZ 0.04806 0.17376 -0.05823 -0.09426 -0.00025 27 12 H 1S -0.00043 0.02491 -0.00044 -0.01253 0.00681 28 13 H 1S 0.00666 0.01387 -0.00273 -0.01078 0.00618 29 14 C 1S -0.00427 0.00869 0.00407 -0.01255 0.00903 30 1PX 0.03245 0.00860 -0.00735 0.01819 0.00548 31 1PY 0.00087 -0.02249 0.01022 0.01452 0.01366 32 1PZ -0.01398 -0.00302 0.00281 -0.00978 -0.00215 33 15 H 1S 0.00882 0.03340 -0.01346 -0.01841 -0.00233 34 16 H 1S 0.00896 0.03436 -0.01422 -0.02079 -0.00197 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S -0.01653 1.10056 13 1PX 0.03879 -0.05282 1.00962 14 1PY -0.01714 -0.02891 0.02690 0.99300 15 1PZ -0.03439 -0.03461 0.00529 0.02303 1.05068 16 7 H 1S 0.00759 0.56720 -0.42608 -0.37939 -0.56415 17 8 C 1S 0.00452 0.29854 0.36373 -0.23940 0.25175 18 1PX 0.00089 -0.33362 0.19740 0.30626 -0.62745 19 1PY 0.01641 0.25663 0.34378 -0.06751 0.12865 20 1PZ 0.00242 -0.27035 -0.51631 0.18153 0.07689 21 9 H 1S 0.04883 0.00167 -0.02992 0.00611 0.00069 22 10 H 1S 0.00059 -0.01343 -0.01603 0.00254 -0.00266 23 11 C 1S 0.00531 -0.00625 -0.03934 -0.00573 0.02948 24 1PX -0.02222 0.01330 0.21612 0.02288 -0.17247 25 1PY -0.00133 -0.00014 -0.02965 -0.00577 0.02488 26 1PZ 0.01234 -0.00548 -0.08627 -0.01097 0.06738 27 12 H 1S 0.00607 0.00203 0.00865 0.00210 -0.00719 28 13 H 1S 0.00107 0.00161 0.00247 -0.00099 -0.00104 29 14 C 1S -0.00851 -0.00181 -0.02102 -0.00426 0.02367 30 1PX 0.05384 0.00221 -0.00766 0.00051 0.01318 31 1PY 0.00726 0.00068 0.02390 0.00595 -0.02097 32 1PZ -0.01923 0.00571 -0.00273 -0.00784 0.00324 33 15 H 1S 0.00253 0.00072 -0.02824 -0.00425 0.02079 34 16 H 1S 0.00585 0.00801 -0.03161 -0.00790 0.03351 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01418 0.03115 0.98523 19 1PY -0.00704 -0.03054 0.00308 1.08811 20 1PZ 0.02011 0.03544 0.02444 0.04789 1.07118 21 9 H 1S 0.07759 0.55217 0.24725 0.30608 0.70774 22 10 H 1S -0.01991 0.55287 0.07161 -0.80682 -0.10570 23 11 C 1S 0.00346 -0.00427 0.00868 -0.00409 -0.01254 24 1PX -0.00329 0.03245 0.00873 0.00740 0.01814 25 1PY 0.00007 -0.00097 0.02250 0.01013 -0.01458 26 1PZ 0.00161 -0.01397 -0.00304 -0.00282 -0.00979 27 12 H 1S 0.00247 0.00897 0.03444 0.01413 -0.02080 28 13 H 1S 0.00308 0.00881 0.03341 0.01336 -0.01841 29 14 C 1S 0.00421 0.01372 0.10904 0.04809 -0.06668 30 1PX -0.02531 -0.13453 -0.40014 -0.14855 0.22203 31 1PY -0.00139 -0.01923 -0.08524 -0.01701 0.04959 32 1PZ 0.00860 0.04801 0.17382 0.05770 -0.09423 33 15 H 1S 0.00669 0.00667 0.01390 0.00269 -0.01080 34 16 H 1S 0.00015 -0.00044 0.02489 0.00036 -0.01252 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11900 24 1PX 0.05382 0.00540 0.01119 1.02288 25 1PY -0.00742 -0.01367 0.05836 0.00965 1.02273 26 1PZ -0.01924 -0.00213 -0.00608 0.03901 -0.00819 27 12 H 1S 0.00585 -0.00197 0.55472 0.38443 0.39812 28 13 H 1S 0.00253 -0.00233 0.55444 -0.14375 0.39664 29 14 C 1S 0.00531 -0.00498 0.30558 -0.07465 -0.49422 30 1PX -0.02225 0.00258 -0.07331 0.66169 -0.05364 31 1PY 0.00138 -0.00106 0.49443 0.04994 -0.64641 32 1PZ 0.01236 -0.00025 0.03023 -0.22462 0.02049 33 15 H 1S 0.00104 0.00619 -0.00745 0.01686 0.01200 34 16 H 1S 0.00610 0.00681 -0.00971 0.01902 0.01498 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59511 0.86255 28 13 H 1S -0.69518 -0.01058 0.85615 29 14 C 1S 0.03032 -0.00971 -0.00745 1.11901 30 1PX -0.22473 0.01902 0.01683 0.01103 1.02281 31 1PY -0.01969 -0.01503 -0.01205 -0.05839 -0.00965 32 1PZ 0.19349 -0.01897 0.00265 -0.00606 0.03902 33 15 H 1S 0.00264 0.07692 -0.02617 0.55445 -0.14482 34 16 H 1S -0.01896 -0.02606 0.07692 0.55473 0.38320 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39639 -0.69509 0.85614 34 16 H 1S -0.39907 0.59527 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00950 3 1PY 0.00000 0.00000 0.99317 4 1PZ 0.00000 0.00000 0.00000 1.05072 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX 0.00000 0.98515 8 1PY 0.00000 0.00000 1.08814 9 1PZ 0.00000 0.00000 0.00000 1.07113 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00962 14 1PY 0.00000 0.00000 0.00000 0.99300 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 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 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00950 3 1PY 0.99317 4 1PZ 1.05072 5 2 H 1S 0.86249 6 3 C 1S 1.12397 7 1PX 0.98515 8 1PY 1.08814 9 1PZ 1.07113 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05068 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08811 20 1PZ 1.07118 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02288 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11901 30 1PX 1.02281 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268487 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153949 2 H 0.137507 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016443 3 C 0.015465 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.194512 2 H 0.154286 3 C -0.219626 4 H 0.154922 5 H 0.122217 6 C -0.194229 7 H 0.154261 8 C -0.219847 9 H 0.122239 10 H 0.154928 11 C -0.303770 12 H 0.150709 13 H 0.135702 14 C -0.303739 15 H 0.135702 16 H 0.150681 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040226 3 C 0.057513 6 C -0.039968 8 C 0.057320 11 C -0.017359 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469632190D+02 E-N=-2.461439058318D+02 KE=-2.102707394118D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926218 -0.941261 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505153 12 O -0.462292 -0.453824 13 O -0.461047 -0.480586 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193659 -0.188136 23 V 0.209700 -0.151704 24 V 0.210097 -0.237066 25 V 0.216294 -0.211594 26 V 0.218229 -0.178886 27 V 0.224918 -0.243709 28 V 0.229013 -0.244549 29 V 0.234957 -0.245856 30 V 0.238252 -0.189015 31 V 0.239729 -0.207080 32 V 0.244455 -0.201747 33 V 0.244616 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102707394119D+01 Exact polarizability: 62.761 0.009 67.156 6.714 -0.011 33.559 Approx polarizability: 52.478 0.012 60.149 7.643 -0.013 24.972 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 --- -948.7199 -2.3660 -1.1632 -0.1779 -0.0063 2.4123 Low frequencies --- 3.7880 145.0457 200.5290 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132904 4.9022768 3.6312520 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 -- -948.7199 145.0457 200.5290 Red. masses -- 6.8315 2.0453 4.7274 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7312 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 3 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 4 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 5 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 -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 -- 272.3066 355.0656 406.8598 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4118 0.6348 1.2565 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 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 4 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 5 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4322 592.4181 661.9980 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5574 3.2335 5.9969 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 -0.05 0.08 0.03 0.00 -0.01 3 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9477 796.7883 863.1612 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 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 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 3 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 4 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9659 924.2088 927.0248 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9077 26.7708 0.8797 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 -0.33 0.02 0.27 0.00 -0.02 -0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6992 973.5337 1035.6164 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4569 2.0770 0.7640 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 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 4 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 5 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 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 -- 1047.8475 1092.2860 1092.6752 Red. masses -- 1.4826 1.2145 1.3302 Frc consts -- 0.9591 0.8537 0.9357 IR Inten -- 10.1480 110.3189 3.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 2 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 3 6 0.01 0.10 -0.04 -0.05 0.01 0.04 0.07 -0.04 -0.04 4 1 0.39 0.05 0.28 0.22 -0.04 -0.14 -0.35 0.03 0.11 5 1 -0.15 -0.31 -0.10 0.30 -0.04 -0.10 -0.36 0.14 0.16 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.05 -0.03 0.03 9 1 0.15 -0.31 0.10 0.36 0.06 -0.13 0.29 0.13 -0.14 10 1 -0.39 0.05 -0.28 0.28 0.04 -0.16 0.29 0.03 -0.08 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.28 -0.07 -0.14 -0.29 0.10 0.15 13 1 -0.20 0.04 0.05 0.33 -0.08 -0.10 -0.38 0.02 0.08 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 0.20 0.04 -0.05 0.40 0.08 -0.11 0.30 0.00 -0.06 16 1 0.13 0.01 -0.08 0.33 0.08 -0.17 0.23 0.08 -0.12 22 23 24 A A A Frequencies -- 1132.4187 1176.4497 1247.8541 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 4 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0839 1306.1365 1324.1638 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3237 23.8860 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 -0.19 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2366 1388.7171 1443.9998 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7924 IR Inten -- 9.6724 15.5376 1.3758 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 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 4 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9285 1609.7530 2704.6708 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6017 10.7615 4.6858 IR Inten -- 1.6007 0.1671 0.7418 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 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 3 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 4 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 5 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7069 2711.7438 2735.7969 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4438 10.0139 86.9584 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 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 5 1 0.18 -0.16 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0770 2758.4362 2762.5901 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8884 90.7917 28.1987 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 0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 4 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 5 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7497 2771.6694 2774.1372 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0606 24.7730 140.8723 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 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 4 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24691 466.80116 734.93344 X 0.99964 0.00062 0.02685 Y -0.00062 1.00000 -0.00005 Z -0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09350 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.38 (Kelvin) 672.53 852.36 952.47 1025.77 1146.40 1241.89 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.62 1571.55 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129088D-45 -45.889114 -105.663589 Total V=0 0.357079D+14 13.552764 31.206393 Vib (Bot) 0.328874D-58 -58.482970 -134.662015 Vib (Bot) 1 0.139993D+01 0.146108 0.336425 Vib (Bot) 2 0.994146D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708883D+00 -0.149425 -0.344065 Vib (Bot) 4 0.517904D+00 -0.285750 -0.657965 Vib (Bot) 5 0.435867D+00 -0.360646 -0.830417 Vib (Bot) 6 0.361632D+00 -0.441733 -1.017127 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370363 Vib (V=0) 0.909720D+01 0.958908 2.207967 Vib (V=0) 1 0.198654D+01 0.298098 0.686397 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136748D+01 0.135920 0.312967 Vib (V=0) 4 0.121988D+01 0.086317 0.198751 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003395 -0.000001561 -0.000002651 2 1 -0.000000299 -0.000000121 0.000000476 3 6 0.000006116 0.000006230 0.000001064 4 1 -0.000004525 0.000000968 0.000001062 5 1 0.000003164 0.000000465 -0.000003924 6 6 -0.000003737 0.000005513 -0.000006674 7 1 0.000000226 0.000000380 -0.000000965 8 6 0.000001800 0.000000428 0.000004112 9 1 -0.000000259 -0.000000006 0.000002894 10 1 0.000004578 0.000001497 -0.000000156 11 6 -0.000006383 0.000004876 0.000007525 12 1 -0.000001875 -0.000002694 0.000002157 13 1 -0.000003534 -0.000000158 0.000000244 14 6 0.000008050 -0.000013155 -0.000007617 15 1 -0.000003032 -0.000002018 0.000002147 16 1 0.000003107 -0.000000645 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013155 RMS 0.000003984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010259 RMS 0.000002896 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56162 Eigenvalues --- 0.56705 0.64386 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D39 1 0.59270 0.59262 -0.16021 0.15735 -0.15621 D43 D20 D5 R2 R8 1 0.15616 -0.13973 0.13973 -0.13640 -0.13638 Angle between quadratic step and forces= 69.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 3.99599 0.00000 0.00000 0.00027 0.00027 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R9 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99653 0.00000 0.00000 -0.00027 -0.00027 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A6 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78119 0.00001 0.00000 0.00015 0.00015 1.78134 A9 1.52558 0.00000 0.00000 -0.00020 -0.00020 1.52537 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74397 0.00000 0.00000 0.00003 0.00003 1.74401 A16 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.52521 0.00000 0.00000 0.00016 0.00016 1.52537 A18 1.78148 -0.00001 0.00000 -0.00014 -0.00014 1.78134 A19 1.56403 0.00000 0.00000 -0.00003 -0.00003 1.56401 A20 1.57231 -0.00001 0.00000 -0.00022 -0.00022 1.57209 A21 1.91778 0.00001 0.00000 0.00012 0.00012 1.91790 A22 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 1.91802 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A26 1.57199 0.00000 0.00000 0.00009 0.00009 1.57209 A27 1.56391 0.00001 0.00000 0.00009 0.00009 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A30 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 0.01223 0.00000 0.00000 -0.00004 -0.00004 0.01219 D2 2.73946 0.00000 0.00000 0.00007 0.00007 2.73953 D3 -1.91852 0.00000 0.00000 -0.00019 -0.00019 -1.91871 D4 2.97161 0.00000 0.00000 -0.00001 -0.00001 2.97159 D5 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D6 1.04086 0.00000 0.00000 -0.00017 -0.00017 1.04069 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.96257 0.00000 0.00000 0.00004 0.00004 2.96261 D9 -2.96264 0.00000 0.00000 0.00003 0.00003 -2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.05472 0.00000 0.00000 0.00027 0.00027 -3.05445 D12 1.23528 0.00000 0.00000 0.00021 0.00021 1.23549 D13 -0.90908 0.00000 0.00000 0.00026 0.00026 -0.90882 D14 1.04946 0.00000 0.00000 0.00025 0.00025 1.04971 D15 -0.94372 0.00000 0.00000 0.00018 0.00018 -0.94354 D16 -3.08809 0.00000 0.00000 0.00024 0.00024 -3.08785 D17 -0.92881 0.00000 0.00000 0.00027 0.00027 -0.92854 D18 -2.92200 0.00000 0.00000 0.00021 0.00021 -2.92179 D19 1.21682 0.00000 0.00000 0.00026 0.00026 1.21709 D20 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D21 -2.97154 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D22 -1.04050 0.00000 0.00000 -0.00019 -0.00019 -1.04069 D23 -2.73955 0.00000 0.00000 0.00001 0.00001 -2.73953 D24 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D25 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91871 D26 0.90854 0.00000 0.00000 0.00028 0.00028 0.90882 D27 -1.23574 0.00000 0.00000 0.00025 0.00025 -1.23549 D28 3.05418 0.00000 0.00000 0.00027 0.00027 3.05445 D29 -1.21735 0.00000 0.00000 0.00027 0.00027 -1.21709 D30 2.92155 0.00000 0.00000 0.00024 0.00024 2.92179 D31 0.92828 0.00000 0.00000 0.00026 0.00026 0.92854 D32 3.08760 0.00000 0.00000 0.00026 0.00026 3.08785 D33 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D34 -1.04995 0.00000 0.00000 0.00025 0.00025 -1.04971 D35 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D36 1.78872 0.00000 0.00000 -0.00025 -0.00025 1.78847 D37 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D38 1.78068 0.00000 0.00000 -0.00025 -0.00025 1.78043 D39 -2.71408 0.00000 0.00000 -0.00021 -0.00021 -2.71429 D40 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D41 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D42 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D43 2.71440 0.00000 0.00000 -0.00011 -0.00011 2.71429 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-6.778186D-09 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) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9593 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.763 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.366 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0546 -DE/DX = 0.0 ! ! A9 A(5,3,11) 87.409 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7666 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9578 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9224 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3882 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0712 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6126 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0868 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8805 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2012 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9028 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8947 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0687 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6056 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9027 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9594 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2607 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4806 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6368 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7429 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7468 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -175.0224 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 70.7764 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -52.0867 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 60.1298 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -54.0714 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -176.9344 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -53.2171 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -167.4183 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 69.7187 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4738 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.257 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6164 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9644 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6952 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9454 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0558 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8026 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9916 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7493 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.3923 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.1865 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9062 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0478 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.158 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0164 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.4859 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -101.9933 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0253 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5052 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0155 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4664 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H10|MW4015|17-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.75342464,0.98173515,0.|H,-1.33879964,1.49995 515,-0.759053|C,0.12821736,1.68506415,0.794859|H,0.24350636,2.75531715 ,0.686108|H,0.44308436,1.31453515,1.765438|C,-0.75553364,-0.42937085,- 0.00008|H,-1.34249664,-0.94574385,-0.75917|C,0.12399136,-1.13544385,0. 79466|H,0.44010736,-0.76600085,1.765228|H,0.23608236,-2.20601285,0.685 707|C,1.96317536,0.96334515,0.030969|H,2.49154736,1.51879915,0.795662| H,1.80034236,1.51573815,-0.886615|C,1.96125236,-0.41840385,0.031112|H, 1.79693236,-0.97052585,-0.886365|H,2.48786336,-0.97515885,0.796055||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.584e-010|RMSF=3.9 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:37:47 2017.