Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3264. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ pro1-PM6(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=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=5,98=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66694 1.30707 -0.04398 C 0.66713 1.30699 0.044 H -1.23675 2.2336 -0.08542 H 1.23704 2.23343 0.08567 C -0.70107 -1.19372 0.31213 H -0.6164 -1.21899 1.41565 H -1.24962 -2.1075 0.02141 C -1.4905 0.05436 -0.11447 H -2.39457 0.15839 0.5174 H -1.85823 -0.06992 -1.15487 C 0.70089 -1.19385 -0.31205 H 0.61619 -1.21927 -1.41558 H 1.2493 -2.10767 -0.02123 C 1.49052 0.05415 0.11434 H 2.39449 0.15806 -0.51766 H 1.85836 -0.07011 1.15474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666937 1.307068 -0.043975 2 6 0 0.667129 1.306993 0.043996 3 1 0 -1.236748 2.233596 -0.085418 4 1 0 1.237044 2.233428 0.085674 5 6 0 -0.701074 -1.193722 0.312134 6 1 0 -0.616398 -1.218992 1.415645 7 1 0 -1.249617 -2.107497 0.021413 8 6 0 -1.490498 0.054355 -0.114467 9 1 0 -2.394572 0.158393 0.517403 10 1 0 -1.858227 -0.069918 -1.154869 11 6 0 0.700890 -1.193851 -0.312049 12 1 0 0.616186 -1.219267 -1.415581 13 1 0 1.249303 -2.107669 -0.021230 14 6 0 1.490522 0.054154 0.114341 15 1 0 2.394486 0.158057 -0.517659 16 1 0 1.858357 -0.070110 1.154742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336963 0.000000 3 H 1.088511 2.121341 0.000000 4 H 2.121343 1.088495 2.479701 0.000000 5 C 2.526248 2.863119 3.491633 3.943722 0.000000 6 H 2.917880 3.147930 3.815546 4.138028 1.107043 7 H 3.464541 3.915759 4.342426 5.003123 1.104718 8 C 1.500837 2.499913 2.194157 3.496842 1.537165 9 H 2.149261 3.304150 2.451615 4.204854 2.176760 10 H 2.132920 3.116181 2.614601 4.052783 2.180375 11 C 2.863112 2.526288 3.943754 3.491688 1.534636 12 H 3.148027 2.918039 4.138232 3.815801 2.172746 13 H 3.915727 3.464549 5.003114 4.342430 2.179541 14 C 2.499897 1.500843 3.496838 2.194153 2.529705 15 H 3.304075 2.149249 4.204825 2.451703 3.478269 16 H 3.116192 2.132884 4.052744 2.614426 2.919448 6 7 8 9 10 6 H 0.000000 7 H 1.770393 0.000000 8 C 2.174099 2.179470 0.000000 9 H 2.421968 2.586733 1.107896 0.000000 10 H 3.077345 2.430180 1.110452 1.770956 0.000000 11 C 2.172742 2.179547 2.529672 3.478281 2.919358 12 H 3.087896 2.516967 2.784444 3.833932 2.740747 13 H 2.516982 2.499284 3.491354 4.324695 3.885140 14 C 2.784494 3.491380 2.989788 3.907337 3.583351 15 H 3.833973 4.324676 3.907226 4.899636 4.306225 16 H 2.740878 3.885213 3.583464 4.306486 4.375763 11 12 13 14 15 11 C 0.000000 12 H 1.107070 0.000000 13 H 1.104715 1.770398 0.000000 14 C 1.537154 2.174103 2.179460 0.000000 15 H 2.176740 2.421908 2.586774 1.107868 0.000000 16 H 2.180367 3.077355 2.430124 1.110486 1.770994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666938 1.307067 0.043975 2 6 0 -0.667128 1.306994 -0.043996 3 1 0 1.236750 2.233595 0.085418 4 1 0 -1.237042 2.233429 -0.085674 5 6 0 0.701073 -1.193723 -0.312134 6 1 0 0.616397 -1.218993 -1.415645 7 1 0 1.249615 -2.107498 -0.021413 8 6 0 1.490498 0.054353 0.114467 9 1 0 2.394572 0.158391 -0.517403 10 1 0 1.858227 -0.069920 1.154869 11 6 0 -0.700891 -1.193850 0.312049 12 1 0 -0.616187 -1.219266 1.415581 13 1 0 -1.249305 -2.107668 0.021230 14 6 0 -1.490522 0.054155 -0.114341 15 1 0 -2.394486 0.158059 0.517659 16 1 0 -1.858357 -0.070108 -1.154742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112676 4.5412957 2.5447777 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.260331021211 2.469999159792 0.083100706694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.260688362126 2.469859978743 -0.083140390942 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 H3 Shell 3 S 6 bf 9 - 9 2.337119528623 4.220882245756 0.161416626819 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 H4 Shell 4 S 6 bf 10 - 10 -2.337669861419 4.220569497346 -0.161900396709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.324835825055 -2.255809121275 -0.589847776762 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 H6 Shell 6 S 6 bf 15 - 15 1.164821326755 -2.303562338900 -2.675181351389 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 H7 Shell 7 S 6 bf 16 - 16 2.361430121620 -3.982594666210 -0.040464705683 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 2.816633371930 0.102713093474 0.216311281253 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 4.525085834531 0.299314693873 -0.977749970333 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 3.511540235656 -0.132129544695 2.182386129360 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 -1.324492183355 -2.256050217833 0.589687150041 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 -1.164424869546 -2.304079659033 2.675060408916 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 -2.360844306697 -3.982914925523 0.040118885801 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 -2.816678025106 0.102338953038 -0.216073175760 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 -4.524922220611 0.298688894228 0.978233740223 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 -3.511785674571 -0.132485272479 -2.182146134141 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 146.4418607526 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) = -0.618508160963E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.33878 -0.20494 0.45373 -0.18037 0.25647 2 1PX -0.06329 -0.16369 -0.13817 0.22766 0.18868 3 1PY -0.09562 0.08123 0.05781 -0.17467 0.01229 4 1PZ -0.00420 -0.00984 -0.00670 0.01887 0.04221 5 2 C 1S 0.33877 0.20519 0.45362 -0.18042 -0.25642 6 1PX 0.06330 -0.16360 0.13824 -0.22760 0.18875 7 1PY -0.09561 -0.08122 0.05786 -0.17470 -0.01222 8 1PZ 0.00420 -0.00984 0.00669 -0.01882 0.04222 9 3 H 1S 0.10638 -0.10331 0.19808 -0.09723 0.18344 10 4 H 1S 0.10638 0.10342 0.19804 -0.09726 -0.18343 11 5 C 1S 0.37251 -0.22653 -0.36339 -0.20713 -0.36620 12 1PX -0.04601 -0.15027 0.06397 0.15557 -0.16482 13 1PY 0.07606 -0.07419 0.06414 0.15983 0.05110 14 1PZ 0.04221 -0.00838 -0.02667 0.00499 0.11793 15 6 H 1S 0.15404 -0.08950 -0.15302 -0.10281 -0.22759 16 7 H 1S 0.13758 -0.11155 -0.18049 -0.12504 -0.22126 17 8 C 1S 0.35176 -0.47038 0.01448 0.37329 0.06231 18 1PX -0.09827 -0.01247 -0.01794 0.14534 0.01418 19 1PY -0.01020 -0.00207 0.18625 0.02907 0.26154 20 1PZ -0.01706 0.01386 0.01430 0.02722 0.08792 21 9 H 1S 0.12827 -0.22265 0.00412 0.22803 0.01974 22 10 H 1S 0.13933 -0.20671 -0.00145 0.20598 0.06216 23 11 C 1S 0.37250 0.22634 -0.36352 -0.20704 0.36624 24 1PX 0.04600 -0.15033 -0.06390 -0.15562 -0.16478 25 1PY 0.07607 0.07421 0.06409 0.15980 -0.05116 26 1PZ -0.04220 -0.00835 0.02668 -0.00493 0.11793 27 12 H 1S 0.15403 0.08942 -0.15307 -0.10275 0.22760 28 13 H 1S 0.13758 0.11145 -0.18055 -0.12500 0.22128 29 14 C 1S 0.35175 0.47039 0.01423 0.37327 -0.06238 30 1PX 0.09827 -0.01246 0.01792 -0.14534 0.01426 31 1PY -0.01018 0.00216 0.18625 0.02900 -0.26156 32 1PZ 0.01705 0.01385 -0.01431 -0.02716 0.08792 33 15 H 1S 0.12828 0.22266 0.00400 0.22803 -0.01979 34 16 H 1S 0.13932 0.20671 -0.00156 0.20595 -0.06221 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.25452 0.01574 0.14196 0.00075 0.00381 2 1PX -0.17415 0.18378 0.06959 0.06673 0.46465 3 1PY -0.09998 0.36181 0.11030 -0.01711 -0.04191 4 1PZ 0.06530 0.01100 0.15676 0.08708 0.01314 5 2 C 1S 0.25454 0.01573 -0.14195 0.00063 0.00380 6 1PX -0.17414 -0.18381 0.06969 -0.06666 -0.46464 7 1PY 0.10002 0.36179 -0.11025 -0.01722 -0.04192 8 1PZ 0.06526 -0.01107 0.15684 -0.08698 -0.01316 9 3 H 1S -0.23656 0.27345 0.17101 0.01772 0.16176 10 4 H 1S 0.23658 0.27344 -0.17104 0.01758 0.16178 11 5 C 1S -0.13324 0.01385 0.12673 -0.00849 0.04562 12 1PX 0.06075 0.12893 0.14907 -0.20582 -0.30956 13 1PY 0.05466 -0.26608 -0.16448 -0.14207 0.02830 14 1PZ 0.29151 -0.03627 0.23886 0.26223 -0.05537 15 6 H 1S -0.25369 0.03050 -0.11167 -0.17187 0.07831 16 7 H 1S -0.02318 0.19012 0.25645 0.05760 -0.11952 17 8 C 1S 0.16409 0.00407 -0.11728 0.00853 -0.02499 18 1PX 0.11779 0.31390 -0.20611 -0.04377 -0.11101 19 1PY -0.16420 -0.00019 -0.06496 0.06019 0.30165 20 1PZ 0.19086 0.01226 0.25305 0.44374 -0.10581 21 9 H 1S 0.05866 0.16966 -0.28152 -0.20108 -0.01255 22 10 H 1S 0.22969 0.08178 0.06680 0.28341 -0.13601 23 11 C 1S 0.13325 0.01386 -0.12673 -0.00858 0.04562 24 1PX 0.06079 -0.12890 0.14894 0.20591 0.30959 25 1PY -0.05473 -0.26611 0.16448 -0.14189 0.02828 26 1PZ 0.29147 0.03622 0.23903 -0.26215 0.05545 27 12 H 1S 0.25367 0.03049 0.11176 -0.17183 0.07837 28 13 H 1S 0.02320 0.19013 -0.25644 0.05744 -0.11952 29 14 C 1S -0.16411 0.00408 0.11727 0.00862 -0.02501 30 1PX 0.11777 -0.31390 -0.20617 0.04359 0.11089 31 1PY 0.16419 -0.00025 0.06490 0.06023 0.30169 32 1PZ 0.19079 -0.01228 0.25335 -0.44361 0.10578 33 15 H 1S -0.05867 0.16963 0.28168 -0.20092 -0.01250 34 16 H 1S -0.22964 0.08182 -0.06696 0.28340 -0.13598 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07102 -0.03485 -0.04213 0.00510 -0.02502 2 1PX 0.04367 -0.03533 -0.00527 0.11821 -0.23175 3 1PY 0.33654 -0.07332 0.28153 -0.00762 0.03078 4 1PZ 0.00829 0.26866 0.01330 0.06572 0.00277 5 2 C 1S -0.07106 0.03480 0.04213 0.00509 -0.02503 6 1PX -0.04367 -0.03540 -0.00531 -0.11820 0.23174 7 1PY 0.33648 0.07365 -0.28154 -0.00754 0.03064 8 1PZ -0.00859 0.26864 0.01335 -0.06575 -0.00283 9 3 H 1S 0.19568 -0.07630 0.16575 0.05348 -0.10151 10 4 H 1S 0.19561 0.07647 -0.16572 0.05356 -0.10164 11 5 C 1S 0.06607 0.01047 -0.04029 -0.03224 -0.00501 12 1PX -0.09562 -0.15592 -0.00813 0.27638 -0.36241 13 1PY 0.39101 -0.03166 -0.28862 0.04193 -0.00615 14 1PZ 0.08593 -0.31737 -0.03399 -0.39005 -0.24465 15 6 H 1S -0.02933 0.24709 0.01010 0.29077 0.23052 16 7 H 1S -0.23247 -0.09844 0.15578 -0.01632 -0.20821 17 8 C 1S 0.01579 0.01635 -0.09652 -0.01737 -0.03027 18 1PX -0.04410 0.01600 0.45967 -0.16614 0.29136 19 1PY -0.32314 0.09580 0.00640 -0.00868 0.07672 20 1PZ 0.03163 0.35521 0.04763 0.24068 0.11468 21 9 H 1S -0.05382 -0.12872 0.21944 -0.23890 0.13752 22 10 H 1S 0.04737 0.25465 0.09841 0.14009 0.15123 23 11 C 1S 0.06606 -0.01041 0.04031 -0.03224 -0.00502 24 1PX 0.09570 -0.15575 -0.00810 -0.27637 0.36244 25 1PY 0.39105 0.03198 0.28864 0.04201 -0.00631 26 1PZ -0.08562 -0.31737 -0.03394 0.39009 0.24467 27 12 H 1S -0.02913 -0.24706 -0.01008 0.29080 0.23054 28 13 H 1S -0.23259 0.09821 -0.15581 -0.01644 -0.20810 29 14 C 1S 0.01581 -0.01634 0.09652 -0.01737 -0.03027 30 1PX 0.04410 0.01604 0.45969 0.16611 -0.29139 31 1PY -0.32307 -0.09601 -0.00628 -0.00880 0.07687 32 1PZ -0.03190 0.35517 0.04762 -0.24068 -0.11471 33 15 H 1S -0.05389 0.12871 -0.21942 -0.23890 0.13750 34 16 H 1S 0.04756 -0.25461 -0.09846 0.14009 0.15126 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S 0.00561 -0.00024 -0.00088 -0.09780 0.01333 2 1PX 0.02663 -0.03994 -0.04916 -0.10116 0.11277 3 1PY -0.33267 -0.00753 0.00020 0.27048 -0.02625 4 1PZ -0.03185 0.62642 0.68991 -0.03733 -0.00040 5 2 C 1S -0.00562 0.00025 -0.00091 -0.09782 -0.01315 6 1PX 0.02675 -0.03995 0.04918 0.10135 0.11258 7 1PY 0.33267 0.00765 0.00008 0.27054 0.02575 8 1PZ -0.03190 0.62642 -0.68991 0.03727 -0.00044 9 3 H 1S -0.24173 -0.00386 -0.00200 -0.15891 -0.07859 10 4 H 1S 0.24164 0.00386 -0.00198 -0.15876 0.07890 11 5 C 1S -0.01654 0.00369 0.02056 0.11110 -0.05672 12 1PX -0.00518 0.04034 0.01801 0.13168 0.54867 13 1PY -0.33764 0.03787 0.03033 0.30839 0.19236 14 1PZ 0.04186 0.04004 0.01118 0.08387 -0.09616 15 6 H 1S -0.03865 -0.04044 -0.00443 0.00865 -0.00176 16 7 H 1S 0.24243 -0.00106 0.00174 0.14602 -0.08010 17 8 C 1S 0.00211 0.00039 -0.00801 -0.01878 -0.11413 18 1PX -0.00707 0.01551 0.00964 0.01703 0.23297 19 1PY 0.38143 0.00597 0.01533 0.47181 0.17627 20 1PZ -0.03444 -0.21400 -0.01014 0.06434 0.06423 21 9 H 1S 0.04345 0.13319 0.08199 -0.01088 -0.13892 22 10 H 1S -0.06510 -0.18920 -0.11215 0.00746 -0.03369 23 11 C 1S 0.01655 -0.00367 0.02054 0.11122 0.05650 24 1PX -0.00495 0.04033 -0.01798 -0.13066 0.54896 25 1PY 0.33760 -0.03782 0.03029 0.30800 -0.19289 26 1PZ 0.04187 0.04005 -0.01117 -0.08402 -0.09603 27 12 H 1S 0.03864 0.04045 -0.00443 0.00866 0.00174 28 13 H 1S -0.24252 0.00103 0.00176 0.14617 0.07981 29 14 C 1S -0.00211 -0.00039 -0.00799 -0.01856 0.11418 30 1PX -0.00723 0.01549 -0.00962 -0.01665 0.23305 31 1PY -0.38138 -0.00599 0.01534 0.47146 -0.17715 32 1PZ -0.03441 -0.21402 0.01015 -0.06420 0.06435 33 15 H 1S -0.04329 -0.13321 0.08200 -0.01061 0.13891 34 16 H 1S 0.06510 0.18921 -0.11214 0.00752 0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17026 -0.16452 0.10562 0.05472 -0.03605 2 1PX 0.17944 -0.12864 0.29063 -0.17635 -0.01772 3 1PY -0.22463 0.28736 -0.15673 -0.03100 0.01947 4 1PZ 0.02121 0.02394 0.00930 -0.03865 -0.08696 5 2 C 1S -0.17037 -0.16444 -0.10556 -0.05481 -0.03614 6 1PX 0.17949 0.12860 0.29057 -0.17630 0.01775 7 1PY 0.22485 0.28728 0.15666 0.03086 0.01956 8 1PZ 0.02115 -0.02399 0.00931 -0.03864 0.08696 9 3 H 1S -0.05044 -0.05806 -0.13514 0.07803 0.02218 10 4 H 1S 0.05040 -0.05805 0.13517 -0.07785 0.02222 11 5 C 1S -0.20447 -0.12848 0.19089 -0.10853 -0.02822 12 1PX 0.07811 -0.12111 -0.18680 0.21429 0.07803 13 1PY -0.25413 -0.23916 0.08556 -0.21033 -0.07326 14 1PZ -0.23651 -0.11055 0.29497 0.10257 0.15193 15 6 H 1S -0.11206 -0.03985 0.18306 0.22310 0.18734 16 7 H 1S -0.03366 -0.01096 -0.09410 -0.23159 -0.12311 17 8 C 1S 0.01162 0.25467 -0.14208 0.01919 0.01401 18 1PX 0.04323 -0.40703 0.26209 -0.17432 -0.15924 19 1PY -0.43479 0.04394 -0.12542 -0.05002 -0.01460 20 1PZ -0.08188 -0.14251 0.14926 0.26773 0.38581 21 9 H 1S -0.07347 0.06494 0.00755 0.29032 0.34332 22 10 H 1S 0.00867 0.10245 -0.16306 -0.22865 -0.33447 23 11 C 1S 0.20438 -0.12869 -0.19084 0.10850 -0.02830 24 1PX 0.07814 0.12099 -0.18683 0.21431 -0.07803 25 1PY 0.25401 -0.23934 -0.08552 0.21047 -0.07335 26 1PZ -0.23642 0.11078 0.29494 0.10271 -0.15196 27 12 H 1S 0.11206 -0.03998 -0.18307 -0.22320 0.18741 28 13 H 1S 0.03365 -0.01095 0.09412 0.23177 -0.12314 29 14 C 1S -0.01146 0.25471 0.14197 -0.01933 0.01418 30 1PX 0.04343 0.40709 0.26194 -0.17419 0.15921 31 1PY 0.43483 0.04376 0.12545 0.04999 -0.01454 32 1PZ -0.08176 0.14257 0.14922 0.26768 -0.38580 33 15 H 1S 0.07350 0.06487 -0.00761 -0.29011 0.34321 34 16 H 1S -0.00860 0.10254 0.16309 0.22869 -0.33454 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.14901 0.04733 0.43916 -0.23758 0.07815 2 1PX -0.10279 0.01386 -0.26852 -0.19628 -0.32207 3 1PY -0.15997 -0.02586 0.01149 -0.16104 -0.32295 4 1PZ -0.02449 -0.02537 -0.01023 0.01094 -0.01675 5 2 C 1S -0.14900 -0.04722 -0.43906 -0.23779 -0.07819 6 1PX 0.10292 0.01378 -0.26859 0.19602 -0.32205 7 1PY -0.15990 0.02593 -0.01145 -0.16092 0.32294 8 1PZ 0.02453 -0.02542 -0.01022 -0.01091 -0.01680 9 3 H 1S 0.28717 -0.02386 -0.21006 0.36672 0.32575 10 4 H 1S 0.28719 0.02369 0.20990 0.36667 -0.32572 11 5 C 1S -0.12859 0.01856 0.05140 0.03218 -0.14519 12 1PX -0.14952 -0.07353 0.01638 0.13682 -0.04000 13 1PY 0.21223 0.23736 0.08462 -0.07594 0.14668 14 1PZ -0.18876 -0.25255 0.02686 0.23822 0.06347 15 6 H 1S -0.12431 -0.26836 -0.01039 0.19543 0.14782 16 7 H 1S 0.37440 0.27118 0.00201 -0.19457 0.19172 17 8 C 1S -0.12640 -0.04603 -0.28327 -0.06856 0.03474 18 1PX -0.11446 -0.02570 -0.01729 -0.02587 0.19949 19 1PY -0.02089 -0.04421 -0.01990 0.15816 -0.03648 20 1PZ 0.08088 0.31880 -0.08082 -0.14722 -0.01502 21 9 H 1S 0.21500 0.23375 0.16108 -0.03321 -0.16137 22 10 H 1S 0.03813 -0.25058 0.25764 0.18217 -0.06392 23 11 C 1S -0.12864 -0.01846 -0.05141 0.03203 0.14526 24 1PX 0.14931 -0.07368 0.01648 -0.13682 -0.03995 25 1PY 0.21187 -0.23751 -0.08458 -0.07584 -0.14674 26 1PZ 0.18850 -0.25288 0.02701 -0.23814 0.06360 27 12 H 1S -0.12395 0.26859 0.01024 0.19544 -0.14797 28 13 H 1S 0.37399 -0.27155 -0.00189 -0.19439 -0.19174 29 14 C 1S -0.12633 0.04598 0.28333 -0.06848 -0.03448 30 1PX 0.11454 -0.02574 -0.01735 0.02597 0.19936 31 1PY -0.02085 0.04424 0.01985 0.15813 0.03652 32 1PZ -0.08080 0.31906 -0.08079 0.14705 -0.01516 33 15 H 1S 0.21497 -0.23393 -0.16118 -0.03311 0.16119 34 16 H 1S 0.03820 0.25080 -0.25765 0.18199 0.06364 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.14769 0.06196 0.05007 0.23638 2 1PX -0.14457 0.09673 0.04286 -0.23025 3 1PY -0.02927 0.23130 0.03686 0.20096 4 1PZ -0.02343 0.01039 0.02338 -0.01845 5 2 C 1S -0.14756 -0.06210 0.04978 -0.23644 6 1PX 0.14486 0.09688 -0.04308 -0.23017 7 1PY -0.02937 -0.23138 0.03654 -0.20101 8 1PZ 0.02345 0.01046 -0.02340 -0.01836 9 3 H 1S 0.18915 -0.24401 -0.07399 -0.18782 10 4 H 1S 0.18929 0.24422 -0.07369 0.18790 11 5 C 1S -0.00624 -0.38456 -0.36173 0.11631 12 1PX -0.05952 -0.00722 -0.12252 -0.05373 13 1PY -0.01818 0.10890 0.09229 -0.10921 14 1PZ -0.08650 0.07673 0.25044 -0.03916 15 6 H 1S -0.05741 0.31202 0.41660 -0.10848 16 7 H 1S 0.04491 0.29733 0.25494 -0.10312 17 8 C 1S 0.37871 0.10753 0.07043 0.30943 18 1PX 0.18799 -0.06588 0.03348 0.17654 19 1PY 0.04358 -0.05297 -0.08491 0.02560 20 1PZ 0.09213 -0.01176 -0.09180 0.05266 21 9 H 1S -0.30953 -0.03061 -0.10603 -0.25760 22 10 H 1S -0.34387 -0.04475 -0.00550 -0.25746 23 11 C 1S -0.00631 0.38488 -0.36147 -0.11600 24 1PX 0.05956 -0.00737 0.12247 -0.05382 25 1PY -0.01817 -0.10903 0.09236 0.10915 26 1PZ 0.08639 0.07684 -0.25034 -0.03886 27 12 H 1S -0.05727 -0.31228 0.41634 0.10808 28 13 H 1S 0.04496 -0.29763 0.25480 0.10295 29 14 C 1S 0.37883 -0.10759 0.07006 -0.30937 30 1PX -0.18820 -0.06584 -0.03333 0.17655 31 1PY 0.04358 0.05309 -0.08490 -0.02553 32 1PZ -0.09196 -0.01183 0.09183 0.05242 33 15 H 1S -0.30983 0.03071 -0.10576 0.25768 34 16 H 1S -0.34385 0.04477 -0.00522 0.25726 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04116 0.99957 3 1PY 0.04519 0.03500 1.02898 4 1PZ 0.00066 0.00120 0.00287 1.01836 5 2 C 1S 0.32665 -0.50995 -0.02055 -0.03228 1.10973 6 1PX 0.50996 -0.59495 -0.00846 -0.10647 -0.04116 7 1PY -0.02049 0.00836 0.13179 0.00159 0.04519 8 1PZ 0.03231 -0.10645 -0.00144 0.96761 -0.00066 9 3 H 1S 0.56867 0.41783 0.68304 0.03006 -0.01954 10 4 H 1S -0.01954 0.01719 0.00672 0.00170 0.56868 11 5 C 1S -0.00004 0.00431 0.00578 -0.00311 -0.02270 12 1PX 0.00662 0.01039 0.01065 0.00757 0.00672 13 1PY -0.00628 -0.01222 0.01735 -0.00775 -0.01596 14 1PZ 0.00628 0.00396 0.00014 -0.00845 -0.01130 15 6 H 1S -0.00162 -0.00380 0.00191 0.00794 0.00057 16 7 H 1S 0.03628 0.02946 -0.04841 -0.00416 0.00967 17 8 C 1S 0.23081 0.21613 -0.37394 0.01541 0.00064 18 1PX -0.28237 -0.15610 0.38493 -0.02512 0.00968 19 1PY 0.39317 0.34604 -0.46652 0.02617 -0.00126 20 1PZ -0.03089 -0.03046 0.04559 0.14616 -0.00112 21 9 H 1S -0.00584 0.00458 0.00487 -0.02945 0.02909 22 10 H 1S -0.00016 -0.00176 0.00216 0.04105 0.01569 23 11 C 1S -0.02270 0.00740 0.01465 -0.01527 -0.00004 24 1PX -0.00671 -0.02200 0.01604 0.01366 -0.00662 25 1PY -0.01596 0.01601 0.00095 -0.01870 -0.00628 26 1PZ 0.01129 -0.00227 -0.01015 0.00682 -0.00628 27 12 H 1S 0.00057 -0.00332 -0.00145 0.00953 -0.00161 28 13 H 1S 0.00967 -0.00075 -0.00545 0.00490 0.03627 29 14 C 1S 0.00064 0.00822 0.00950 0.00393 0.23080 30 1PX -0.00968 0.02025 -0.00431 0.01092 0.28232 31 1PY -0.00127 0.02485 0.01302 -0.00428 0.39321 32 1PZ 0.00111 0.00461 0.00014 -0.07086 0.03086 33 15 H 1S 0.02908 -0.03368 0.00073 -0.08186 -0.00584 34 16 H 1S 0.01570 -0.02783 0.00026 0.10741 -0.00015 6 7 8 9 10 6 1PX 0.99958 7 1PY -0.03500 1.02897 8 1PZ 0.00120 -0.00288 1.01836 9 3 H 1S -0.01719 0.00672 -0.00172 0.86797 10 4 H 1S -0.41790 0.68297 -0.03021 -0.01712 0.86797 11 5 C 1S -0.00740 0.01465 0.01529 0.03288 0.00915 12 1PX -0.02200 -0.01605 0.01367 0.03021 -0.00195 13 1PY -0.01602 0.00095 0.01874 0.05194 0.00383 14 1PZ -0.00228 0.01016 0.00683 0.01596 0.00498 15 6 H 1S 0.00332 -0.00145 -0.00953 0.00235 -0.00045 16 7 H 1S 0.00075 -0.00545 -0.00491 -0.01101 0.00894 17 8 C 1S -0.00822 0.00950 -0.00393 -0.02031 0.04600 18 1PX 0.02025 0.00431 0.01092 0.01854 -0.05110 19 1PY -0.02485 0.01302 0.00427 -0.02248 0.06769 20 1PZ 0.00461 -0.00016 -0.07085 0.00531 -0.00575 21 9 H 1S 0.03369 0.00075 0.08185 -0.00880 -0.00801 22 10 H 1S 0.02783 0.00024 -0.10741 0.00899 -0.00384 23 11 C 1S -0.00431 0.00578 0.00311 0.00915 0.03288 24 1PX 0.01039 -0.01065 0.00757 0.00195 -0.03022 25 1PY 0.01221 0.01735 0.00774 0.00383 0.05194 26 1PZ 0.00396 -0.00013 -0.00845 -0.00498 -0.01596 27 12 H 1S 0.00379 0.00190 -0.00794 -0.00045 0.00235 28 13 H 1S -0.02945 -0.04841 0.00417 0.00894 -0.01101 29 14 C 1S -0.21608 -0.37397 -0.01536 0.04600 -0.02031 30 1PX -0.15601 -0.38491 -0.02506 0.05109 -0.01853 31 1PY -0.34601 -0.46662 -0.02608 0.06769 -0.02248 32 1PZ -0.03043 -0.04553 0.14617 0.00575 -0.00531 33 15 H 1S -0.00459 0.00487 0.02945 -0.00800 -0.00879 34 16 H 1S 0.00176 0.00214 -0.04106 -0.00384 0.00898 11 12 13 14 15 11 5 C 1S 1.08549 12 1PX 0.01503 1.00757 13 1PY -0.03553 -0.03968 1.03963 14 1PZ -0.02750 0.02913 -0.03518 1.11257 15 6 H 1S 0.50641 -0.07864 0.00717 -0.84298 0.86755 16 7 H 1S 0.51240 0.41668 -0.68754 0.25509 0.01557 17 8 C 1S 0.20018 0.21024 0.36592 0.12929 0.00030 18 1PX -0.24383 -0.13414 -0.36011 -0.12685 0.00097 19 1PY -0.34582 -0.33474 -0.45910 -0.19251 0.00636 20 1PZ -0.11795 -0.12122 -0.18554 0.00714 0.00801 21 9 H 1S -0.00941 0.00299 -0.00844 -0.00448 -0.01283 22 10 H 1S 0.00228 -0.00767 -0.00111 -0.00845 0.06111 23 11 C 1S 0.20059 -0.40139 0.01655 0.18188 0.00274 24 1PX 0.40138 -0.60097 0.00793 0.31597 -0.00587 25 1PY 0.01663 -0.00806 0.08800 0.00257 0.00614 26 1PZ -0.18188 0.31598 -0.00250 -0.06749 0.00808 27 12 H 1S 0.00274 0.00587 0.00615 -0.00808 0.06391 28 13 H 1S -0.00980 0.00538 -0.00663 -0.00639 -0.00650 29 14 C 1S -0.00373 0.00562 -0.00608 0.01209 -0.00902 30 1PX -0.00568 0.01581 0.00741 -0.00723 -0.00387 31 1PY 0.00299 -0.01826 0.01372 -0.00462 0.01296 32 1PZ 0.00952 -0.00456 -0.01157 0.00092 -0.00689 33 15 H 1S 0.03355 -0.05798 -0.00133 0.01730 0.00579 34 16 H 1S -0.00162 0.00449 0.00536 0.00143 0.01039 16 17 18 19 20 16 7 H 1S 0.87796 17 8 C 1S -0.01011 1.08176 18 1PX 0.01047 0.04522 1.05374 19 1PY 0.00311 -0.00929 0.00680 0.98994 20 1PZ 0.00170 0.01069 -0.02103 -0.01998 1.13076 21 9 H 1S 0.00501 0.50838 0.66920 0.08181 -0.50367 22 10 H 1S -0.01438 0.50236 0.25384 -0.10183 0.79628 23 11 C 1S -0.00980 -0.00373 0.00568 0.00299 -0.00952 24 1PX -0.00538 -0.00562 0.01581 0.01826 -0.00456 25 1PY -0.00663 -0.00607 -0.00741 0.01372 0.01157 26 1PZ 0.00639 -0.01209 -0.00723 0.00462 0.00092 27 12 H 1S -0.00651 -0.00902 0.00387 0.01296 0.00689 28 13 H 1S -0.00375 0.03533 -0.03327 -0.05110 -0.01383 29 14 C 1S 0.03533 -0.01992 0.02067 -0.00822 0.00414 30 1PX 0.03328 -0.02067 0.02056 -0.00836 0.00450 31 1PY -0.05110 -0.00822 0.00836 -0.02739 -0.00057 32 1PZ 0.01382 -0.00413 0.00450 0.00057 0.00468 33 15 H 1S -0.01137 0.00648 -0.00512 -0.00095 0.00317 34 16 H 1S 0.00232 0.00073 -0.00044 0.00324 -0.00864 21 22 23 24 25 21 9 H 1S 0.86746 22 10 H 1S 0.02183 0.86094 23 11 C 1S 0.03356 -0.00163 1.08549 24 1PX 0.05798 -0.00450 -0.01503 1.00756 25 1PY -0.00131 0.00535 -0.03554 0.03967 1.03963 26 1PZ -0.01730 -0.00142 0.02750 0.02913 0.03517 27 12 H 1S 0.00579 0.01039 0.50639 0.07866 0.00706 28 13 H 1S -0.01137 0.00233 0.51240 -0.41658 -0.68757 29 14 C 1S 0.00648 0.00073 0.20018 -0.21030 0.36591 30 1PX 0.00512 0.00044 0.24390 -0.13425 0.36020 31 1PY -0.00095 0.00324 -0.34580 0.33480 -0.45904 32 1PZ -0.00317 0.00864 0.11790 -0.12120 0.18545 33 15 H 1S -0.00072 0.01107 -0.00941 -0.00299 -0.00844 34 16 H 1S 0.01106 -0.01257 0.00228 0.00767 -0.00111 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.84298 0.86755 28 13 H 1S -0.25517 0.01557 0.87796 29 14 C 1S -0.12923 0.00030 -0.01011 1.08176 30 1PX -0.12683 -0.00098 -0.01047 -0.04522 1.05374 31 1PY 0.19241 0.00636 0.00311 -0.00929 -0.00678 32 1PZ 0.00720 -0.00802 -0.00170 -0.01068 -0.02101 33 15 H 1S 0.00448 -0.01283 0.00501 0.50839 -0.66913 34 16 H 1S 0.00845 0.06111 -0.01439 0.50234 -0.25394 31 32 33 34 31 1PY 0.98993 32 1PZ 0.01997 1.13076 33 15 H 1S 0.08170 0.50376 0.86746 34 16 H 1S -0.10182 -0.79626 0.02183 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99957 3 1PY 0.00000 0.00000 1.02898 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 0.99958 7 1PY 0.00000 1.02897 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.08549 12 1PX 0.00000 1.00757 13 1PY 0.00000 0.00000 1.03963 14 1PZ 0.00000 0.00000 0.00000 1.11257 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 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 0.87796 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 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 0.86746 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11258 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 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 0.98993 32 1PZ 0.00000 1.13076 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99957 3 1PY 1.02898 4 1PZ 1.01836 5 2 C 1S 1.10973 6 1PX 0.99958 7 1PY 1.02897 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08549 12 1PX 1.00757 13 1PY 1.03963 14 1PZ 1.11257 15 6 H 1S 0.86755 16 7 H 1S 0.87796 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98994 20 1PZ 1.13076 21 9 H 1S 0.86746 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00756 25 1PY 1.03963 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08176 30 1PX 1.05374 31 1PY 0.98993 32 1PZ 1.13076 33 15 H 1S 0.86746 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156645 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867975 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245269 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.256196 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860940 Mulliken charges: 1 1 C -0.156642 2 C -0.156645 3 H 0.132025 4 H 0.132026 5 C -0.245266 6 H 0.132447 7 H 0.122038 8 C -0.256196 9 H 0.132536 10 H 0.139060 11 C -0.245269 12 H 0.132447 13 H 0.122038 14 C -0.256196 15 H 0.132538 16 H 0.139060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024619 5 C 0.009219 8 C 0.015399 11 C 0.009216 14 C 0.015402 APT charges: 1 1 C -0.129116 2 C -0.129116 3 H 0.139656 4 H 0.139660 5 C -0.217292 6 H 0.117543 7 H 0.113937 8 C -0.292143 9 H 0.134518 10 H 0.132884 11 C -0.217290 12 H 0.117542 13 H 0.113936 14 C -0.292151 15 H 0.134526 16 H 0.132876 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010540 2 C 0.010544 5 C 0.014188 8 C -0.024740 11 C 0.014189 14 C -0.024748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3717 Z= -0.0001 Tot= 0.3717 N-N= 1.464418607526D+02 E-N=-2.509585936361D+02 KE=-2.116775005026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102628 2 O -0.949928 -0.977659 3 O -0.943722 -0.961581 4 O -0.789550 -0.800004 5 O -0.765559 -0.783392 6 O -0.643676 -0.666765 7 O -0.613941 -0.609341 8 O -0.552654 -0.577857 9 O -0.528773 -0.535133 10 O -0.508131 -0.473784 11 O -0.486565 -0.479527 12 O -0.478256 -0.493953 13 O -0.472668 -0.473763 14 O -0.418428 -0.440377 15 O -0.411938 -0.427106 16 O -0.401298 -0.410097 17 O -0.345599 -0.370909 18 V 0.055737 -0.251853 19 V 0.151705 -0.185179 20 V 0.153763 -0.180237 21 V 0.169448 -0.180541 22 V 0.173648 -0.189193 23 V 0.182562 -0.194464 24 V 0.209049 -0.223869 25 V 0.213399 -0.229220 26 V 0.218697 -0.234944 27 V 0.224119 -0.217973 28 V 0.228368 -0.225501 29 V 0.233953 -0.211884 30 V 0.237615 -0.187452 31 V 0.239423 -0.235692 32 V 0.241700 -0.235148 33 V 0.244134 -0.229702 34 V 0.246818 -0.202488 Total kinetic energy from orbitals=-2.116775005026D+01 Exact polarizability: 59.568 0.001 39.688 2.193 -0.001 28.853 Approx polarizability: 42.263 0.001 26.398 1.783 0.000 20.191 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 --- -2.5082 -2.2036 -1.7744 0.0128 0.0268 0.1778 Low frequencies --- 119.3148 243.6309 343.3183 Diagonal vibrational polarizability: 3.6273200 1.9678821 6.5535873 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 -- 119.3148 243.6309 343.3183 Red. masses -- 1.7421 1.7373 1.8423 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8573 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 3 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 4 1 -0.03 0.00 0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 5 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.01 0.01 0.02 6 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 7 1 -0.01 0.00 0.19 0.04 0.03 0.44 -0.01 0.01 0.05 8 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 9 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 10 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.16 11 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 12 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 13 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 14 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 15 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 0.13 0.12 0.29 16 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4648 480.1001 672.2096 Red. masses -- 2.7738 4.2418 1.7010 Frc consts -- 0.3602 0.5761 0.4529 IR Inten -- 7.2748 0.2505 43.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 3 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 4 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 5 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 6 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 7 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 8 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 9 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 10 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 14 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 763.9701 806.1725 918.5267 Red. masses -- 1.3112 1.3467 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3013 6.5400 18.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 2 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 3 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 4 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 5 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 6 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 7 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 8 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 9 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 10 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 11 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 12 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 13 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 15 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 16 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 10 11 12 A A A Frequencies -- 929.1841 942.4615 960.7181 Red. masses -- 1.6650 1.5034 1.9413 Frc consts -- 0.8469 0.7868 1.0557 IR Inten -- 5.9388 4.4398 0.6179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 3 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 4 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 5 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 6 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 7 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 8 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 9 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 10 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 11 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 12 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 13 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 14 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 15 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 16 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0500 1027.9163 1071.6933 Red. masses -- 1.9161 2.1215 2.0041 Frc consts -- 1.1178 1.3207 1.3561 IR Inten -- 15.7964 9.1566 0.9076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 3 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 4 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 5 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 6 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 7 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 8 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 9 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 10 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 11 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 12 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 13 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 14 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 15 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 16 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 16 17 18 A A A Frequencies -- 1108.9093 1122.2547 1156.1677 Red. masses -- 1.1195 1.2311 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2285 1.7873 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 2 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 3 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 4 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 5 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 6 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 7 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 8 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 9 1 -0.03 0.35 0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 10 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 11 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 12 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 13 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 14 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 15 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 16 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 19 20 21 A A A Frequencies -- 1168.7581 1184.4695 1193.3120 Red. masses -- 1.2397 1.4379 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1105 1.4563 0.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 2 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 3 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 4 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 5 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 6 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 7 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 8 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 9 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 10 1 0.02 -0.26 -0.05 0.07 0.49 0.04 -0.04 -0.46 -0.08 11 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 12 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 13 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 14 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 15 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 16 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0191 1268.1764 1269.7380 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9949 58.6920 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 4 1 0.23 0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 5 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.43 0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 7 1 0.18 0.10 -0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 8 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 9 1 0.01 -0.31 -0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 10 1 0.03 -0.23 -0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 13 1 -0.18 0.10 0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 14 6 0.02 0.00 0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 16 1 -0.03 -0.23 0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.5228 1289.0091 1293.2682 Red. masses -- 2.0723 1.1007 1.2394 Frc consts -- 2.0115 1.0775 1.2214 IR Inten -- 0.0403 19.3815 8.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 4 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 5 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 6 1 0.33 0.24 -0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 7 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 8 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 9 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 10 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 12 1 -0.33 0.24 0.05 0.27 0.41 0.01 0.17 0.48 0.02 13 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 14 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 15 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 16 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1691 1323.8285 1344.8342 Red. masses -- 1.8245 1.2996 1.7430 Frc consts -- 1.8396 1.3420 1.8573 IR Inten -- 11.6411 4.0069 25.1766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 3 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 4 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 5 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 6 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 7 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 8 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 9 1 -0.01 0.21 0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 10 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 11 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 12 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 13 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 14 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 15 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 16 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3479 1801.1077 2663.7036 Red. masses -- 2.0045 9.2582 1.0776 Frc consts -- 2.1663 17.6951 4.5049 IR Inten -- 1.0866 0.6450 1.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 3 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 4 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 5 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 6 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 7 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 8 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 9 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 10 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 13 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 16 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.38 34 35 36 A A A Frequencies -- 2665.6265 2678.0468 2686.5904 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6342 IR Inten -- 26.5155 10.3546 77.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.03 0.04 6 1 0.01 0.01 0.24 0.02 0.03 0.39 -0.02 -0.03 -0.39 7 1 0.10 -0.17 0.04 0.18 -0.30 0.08 -0.25 0.42 -0.11 8 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 9 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 0.21 0.02 -0.13 10 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 -0.08 0.02 -0.17 11 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.02 0.03 0.04 12 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 -0.02 0.03 -0.39 13 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 15 1 0.35 -0.03 -0.21 0.28 -0.03 -0.18 0.20 -0.02 -0.13 16 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.17 37 38 39 A A A Frequencies -- 2738.6599 2740.0990 2743.7372 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.6238 2.5192 25.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 4 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 6 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.45 7 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.26 0.44 -0.15 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 10 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 13 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.44 -0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2745.8082 2747.7394 2759.5731 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5726 25.4372 48.9066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 4 1 0.36 -0.57 0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 5 6 -0.01 0.01 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 6 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 7 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 9 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 10 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 11 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 383.06913 397.40667 709.19404 X 1.00000 0.00005 0.00247 Y -0.00005 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71127 4.54130 2.54478 Zero-point vibrational energy 356542.2 (Joules/Mol) 85.21564 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.67 350.53 493.96 675.45 690.76 (Kelvin) 967.16 1099.18 1159.90 1321.55 1336.89 1355.99 1382.26 1431.65 1478.94 1541.93 1595.47 1614.67 1663.47 1681.58 1704.19 1716.91 1763.97 1824.62 1826.87 1846.70 1854.59 1860.72 1882.16 1904.69 1934.91 1948.60 2591.39 3832.47 3835.24 3853.11 3865.40 3940.32 3942.39 3947.62 3950.60 3953.38 3970.41 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725153D-49 -49.139570 -113.148042 Total V=0 0.210791D+14 13.323853 30.679305 Vib (Bot) 0.210934D-61 -61.675853 -142.013899 Vib (Bot) 1 0.171303D+01 0.233765 0.538264 Vib (Bot) 2 0.803487D+00 -0.095021 -0.218794 Vib (Bot) 3 0.539716D+00 -0.267835 -0.616712 Vib (Bot) 4 0.359452D+00 -0.444359 -1.023173 Vib (Bot) 5 0.348328D+00 -0.458012 -1.054611 Vib (V=0) 0.613155D+01 0.787570 1.813448 Vib (V=0) 1 0.228451D+01 0.358793 0.826151 Vib (V=0) 2 0.144636D+01 0.160276 0.369048 Vib (V=0) 3 0.123573D+01 0.091922 0.211659 Vib (V=0) 4 0.111580D+01 0.047585 0.109569 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070485 11.675223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000361 0.000007319 -0.000004944 2 6 -0.000006774 -0.000007900 0.000007743 3 1 0.000000854 -0.000000734 0.000000050 4 1 0.000002449 0.000005039 -0.000004512 5 6 0.000014023 0.000011799 -0.000009314 6 1 -0.000003232 -0.000004206 0.000002018 7 1 -0.000003782 -0.000005103 0.000000908 8 6 -0.000003060 -0.000002153 0.000025511 9 1 0.000004291 -0.000001051 -0.000005531 10 1 -0.000000965 -0.000000192 -0.000011585 11 6 -0.000016558 0.000006316 -0.000007959 12 1 0.000004024 -0.000003576 0.000009264 13 1 0.000005098 -0.000006255 -0.000000007 14 6 -0.000003893 0.000001827 0.000000271 15 1 0.000006256 -0.000000410 0.000000250 16 1 0.000001629 -0.000000719 -0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025511 RMS 0.000006875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00094 0.00373 0.00830 0.01727 0.02698 Eigenvalues --- 0.03141 0.04221 0.04287 0.04821 0.05167 Eigenvalues --- 0.05198 0.05328 0.05578 0.05662 0.05788 Eigenvalues --- 0.06723 0.07451 0.08002 0.08561 0.11345 Eigenvalues --- 0.11823 0.14119 0.15017 0.16466 0.20932 Eigenvalues --- 0.22115 0.23321 0.35056 0.35579 0.47231 Eigenvalues --- 0.48331 0.53054 0.53850 0.58088 0.62807 Eigenvalues --- 0.64044 0.66459 0.66723 0.69343 0.72545 Eigenvalues --- 0.77012 1.50281 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000007 0.000004 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26033 0.00000 0.00000 -0.00001 -0.00001 -1.26034 Y1 2.47000 0.00001 0.00000 0.00005 0.00006 2.47006 Z1 -0.08310 0.00000 0.00000 0.00001 0.00001 -0.08309 X2 1.26069 -0.00001 0.00000 -0.00001 -0.00001 1.26068 Y2 2.46986 -0.00001 0.00000 0.00002 0.00003 2.46988 Z2 0.08314 0.00001 0.00000 -0.00009 -0.00009 0.08305 X3 -2.33712 0.00000 0.00000 0.00001 0.00000 -2.33711 Y3 4.22088 0.00000 0.00000 0.00005 0.00006 4.22094 Z3 -0.16142 0.00000 0.00000 -0.00009 -0.00008 -0.16150 X4 2.33767 0.00000 0.00000 0.00003 0.00003 2.33770 Y4 4.22057 0.00001 0.00000 0.00004 0.00005 4.22061 Z4 0.16190 0.00000 0.00000 -0.00047 -0.00047 0.16143 X5 -1.32484 0.00001 0.00000 0.00001 0.00001 -1.32483 Y5 -2.25581 0.00001 0.00000 -0.00003 -0.00002 -2.25583 Z5 0.58985 -0.00001 0.00000 -0.00010 -0.00009 0.58976 X6 -1.16482 0.00000 0.00000 -0.00012 -0.00011 -1.16493 Y6 -2.30356 0.00000 0.00000 -0.00039 -0.00038 -2.30394 Z6 2.67518 0.00000 0.00000 -0.00009 -0.00008 2.67510 X7 -2.36143 0.00000 0.00000 -0.00004 -0.00004 -2.36147 Y7 -3.98259 -0.00001 0.00000 0.00002 0.00003 -3.98256 Z7 0.04046 0.00000 0.00000 -0.00031 -0.00030 0.04017 X8 -2.81663 0.00000 0.00000 -0.00001 -0.00001 -2.81665 Y8 0.10272 0.00000 0.00000 0.00004 0.00004 0.10276 Z8 -0.21631 0.00003 0.00000 0.00019 0.00020 -0.21611 X9 -4.52509 0.00000 0.00000 0.00007 0.00008 -4.52501 Y9 0.29932 0.00000 0.00000 0.00000 0.00000 0.29932 Z9 0.97775 -0.00001 0.00000 0.00026 0.00027 0.97802 X10 -3.51154 0.00000 0.00000 -0.00012 -0.00013 -3.51167 Y10 -0.13213 0.00000 0.00000 0.00012 0.00013 -0.13200 Z10 -2.18239 -0.00001 0.00000 0.00016 0.00017 -2.18222 X11 1.32449 -0.00002 0.00000 0.00001 0.00001 1.32450 Y11 -2.25605 0.00001 0.00000 0.00001 0.00002 -2.25603 Z11 -0.58969 -0.00001 0.00000 0.00000 0.00000 -0.58969 X12 1.16442 0.00000 0.00000 0.00018 0.00018 1.16460 Y12 -2.30408 0.00000 0.00000 -0.00009 -0.00008 -2.30417 Z12 -2.67506 0.00001 0.00000 0.00003 0.00003 -2.67503 X13 2.36084 0.00001 0.00000 0.00006 0.00006 2.36090 Y13 -3.98292 -0.00001 0.00000 0.00001 0.00002 -3.98290 Z13 -0.04012 0.00000 0.00000 0.00006 0.00006 -0.04006 X14 2.81668 0.00000 0.00000 -0.00002 -0.00003 2.81665 Y14 0.10234 0.00000 0.00000 0.00002 0.00003 0.10237 Z14 0.21607 0.00000 0.00000 0.00006 0.00005 0.21613 X15 4.52492 0.00001 0.00000 0.00013 0.00012 4.52504 Y15 0.29868 0.00000 0.00000 -0.00003 -0.00002 0.29866 Z15 -0.97823 0.00000 0.00000 0.00023 0.00022 -0.97801 X16 3.51179 0.00000 0.00000 -0.00015 -0.00014 3.51164 Y16 -0.13249 0.00000 0.00000 0.00003 0.00004 -0.13245 Z16 2.18215 0.00000 0.00000 0.00010 0.00009 2.18224 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-4.124797D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RPM6|ZDO|C6H10|DY815|24-Feb-2018|0 ||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=ful l||Title Card Required||0,1|C,-0.666937,1.307068,-0.043975|C,0.667129, 1.306993,0.043996|H,-1.236748,2.233596,-0.085418|H,1.237044,2.233428,0 .085674|C,-0.701074,-1.193722,0.312134|H,-0.616398,-1.218992,1.415645| H,-1.249617,-2.107497,0.021413|C,-1.490498,0.054355,-0.114467|H,-2.394 572,0.158393,0.517403|H,-1.858227,-0.069918,-1.154869|C,0.70089,-1.193 851,-0.312049|H,0.616186,-1.219267,-1.415581|H,1.249303,-2.107669,-0.0 2123|C,1.490522,0.054154,0.114341|H,2.394486,0.158057,-0.517659|H,1.85 8357,-0.07011,1.154742||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00618 51|RMSD=2.366e-009|RMSF=6.875e-006|ZeroPoint=0.1357998|Thermal=0.14149 57|Dipole=-0.0000189,-0.1462225,0.0000434|DipoleDeriv=-0.0863136,0.179 1725,0.0054911,0.2786294,-0.1320269,0.0409296,0.0201126,0.0208196,-0.1 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00000163,0.00000072,0.00000216|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 21:14:33 2018.