Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 27364. 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 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kgw15\Desktop\EX1\TS-MO.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint --------------------------------------------------------------------- 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 0.38014 -1.41007 0.50969 H 0.26669 -2.4805 0.40082 H 0.06471 -1.04023 1.48035 C 1.26043 -0.70504 -0.28518 H 1.84649 -1.22212 -1.0445 C 1.25991 0.70593 -0.28509 C 0.3791 1.4102 0.50989 H 0.26487 2.48056 0.40117 H 0.06392 1.03996 1.48048 H 1.84555 1.22354 -1.04436 C -1.45655 0.69044 -0.25416 H -1.98427 1.24659 0.51046 H -1.29297 1.24254 -1.17178 C -1.4562 -0.69132 -0.25389 H -1.29264 -1.24371 -1.17134 H -1.98335 -1.24743 0.51115 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 0.380139 -1.410072 0.509694 2 1 0 0.266690 -2.480501 0.400822 3 1 0 0.064711 -1.040226 1.480353 4 6 0 1.260430 -0.705041 -0.285183 5 1 0 1.846490 -1.222120 -1.044498 6 6 0 1.259912 0.705927 -0.285085 7 6 0 0.379096 1.410201 0.509886 8 1 0 0.264871 2.480562 0.401167 9 1 0 0.063924 1.039964 1.480479 10 1 0 1.845552 1.223540 -1.044360 11 6 0 -1.456547 0.690442 -0.254160 12 1 0 -1.984271 1.246587 0.510461 13 1 0 -1.292965 1.242543 -1.171782 14 6 0 -1.456198 -0.691324 -0.253894 15 1 0 -1.292643 -1.243712 -1.171344 16 1 0 -1.983348 -1.247432 0.511154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085569 1.811236 0.000000 4 C 1.379786 2.147180 2.158520 0.000000 5 H 2.145000 2.483594 3.095593 1.089677 0.000000 6 C 2.425516 3.407386 2.755781 1.410968 2.153636 7 C 2.820273 3.893853 2.654286 2.425517 3.390939 8 H 3.893854 4.961063 3.687907 3.407386 4.278004 9 H 2.654259 3.687878 2.080190 2.755763 3.830153 10 H 3.390934 4.277999 3.830171 2.153635 2.445660 11 C 2.892931 3.667891 2.884090 3.054554 3.897766 12 H 3.556441 4.355460 3.220020 3.869107 4.815303 13 H 3.558512 4.332051 3.753417 3.331511 3.993362 14 C 2.114663 2.568687 2.332919 2.716843 3.437230 15 H 2.377344 2.536311 2.985852 2.755654 3.141769 16 H 2.369077 2.568132 2.275264 3.383849 4.133806 6 7 8 9 10 6 C 0.000000 7 C 1.379789 0.000000 8 H 2.147179 1.081915 0.000000 9 H 2.158514 1.085569 1.811247 0.000000 10 H 1.089677 2.144998 2.483587 3.095595 0.000000 11 C 2.716679 2.114570 2.568514 2.333017 3.436927 12 H 3.383775 2.369024 2.567738 2.275682 4.133466 13 H 2.755244 2.377373 2.536476 2.986080 3.141160 14 C 3.054593 2.892762 3.667703 2.883779 3.897832 15 H 3.331979 3.558722 4.332304 3.753347 3.993961 16 H 3.868894 3.555862 4.354828 3.219176 4.815164 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.083330 1.818753 0.000000 14 C 1.381766 2.149093 2.146859 0.000000 15 H 2.146868 3.083570 2.486255 1.083327 0.000000 16 H 2.149088 2.494019 3.083647 1.082793 1.818760 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 0.380135 -1.410073 0.509694 2 1 0 0.266683 -2.480502 0.400822 3 1 0 0.064708 -1.040226 1.480353 4 6 0 1.260428 -0.705045 -0.285183 5 1 0 1.846486 -1.222126 -1.044498 6 6 0 1.259914 0.705923 -0.285085 7 6 0 0.379100 1.410200 0.509886 8 1 0 0.264878 2.480561 0.401167 9 1 0 0.063927 1.039964 1.480479 10 1 0 1.845556 1.223534 -1.044360 11 6 0 -1.456545 0.690446 -0.254160 12 1 0 -1.984267 1.246593 0.510461 13 1 0 -1.292961 1.242547 -1.171782 14 6 0 -1.456200 -0.691320 -0.253894 15 1 0 -1.292647 -1.243708 -1.171344 16 1 0 -1.983352 -1.247426 0.511154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994338 3.8664878 2.4559793 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.718350570706 -2.664652162915 0.963182071575 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.503957027089 -4.687469181318 0.757443808035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.122280110369 -1.965742742477 2.797461749996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.381863432153 -1.332341594893 -0.538917767755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.489353429517 -2.309482580909 -1.973815166347 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 2.380892467518 1.334001510266 -0.538732574594 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 C7 Shell 7 SP 6 bf 16 - 19 0.716395404026 2.664891432883 0.963544898993 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 H8 Shell 8 S 6 bf 20 - 20 0.500547439685 4.687581226834 0.758095763551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.120804562778 1.965246666287 2.797699855488 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 3.487594583041 2.312145038484 -1.973554384140 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 -2.752471180520 1.304754336528 -0.480292793934 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 -3.749721895093 2.355719036470 0.964631491519 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 -2.443342903759 2.348073106756 -2.214347067445 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 -2.751819415821 -1.306404985150 -0.479790126783 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 -2.442748356261 -2.350267941547 -2.213519367399 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 -3.747991665734 -2.357293848899 0.965941071729 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 144.0500139144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860206673 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95267 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.34933 -0.08931 0.47058 0.36869 -0.04143 2 1PX 0.04143 -0.11783 0.05599 -0.05842 -0.16477 3 1PY 0.09849 -0.03986 -0.01113 -0.08495 -0.02311 4 1PZ -0.05785 0.03548 -0.05757 0.12103 0.05069 5 2 H 1S 0.12143 -0.01628 0.22681 0.21651 0.00731 6 3 H 1S 0.16152 -0.00775 0.17524 0.23631 0.03391 7 4 C 1S 0.42080 -0.30405 0.28778 -0.26958 -0.18317 8 1PX -0.08921 -0.01583 -0.08304 -0.14978 -0.01603 9 1PY 0.06853 -0.06945 -0.20470 -0.20400 0.12120 10 1PZ 0.05900 -0.01161 0.06468 0.17740 -0.00872 11 5 H 1S 0.13872 -0.12363 0.13517 -0.18303 -0.11909 12 6 C 1S 0.42082 -0.30397 -0.28784 -0.26956 0.18323 13 1PX -0.08917 -0.01590 0.08318 -0.14992 0.01598 14 1PY -0.06859 0.06950 -0.20462 0.20388 0.12113 15 1PZ 0.05899 -0.01158 -0.06470 0.17744 0.00872 16 7 C 1S 0.34936 -0.08917 -0.47057 0.36871 0.04136 17 1PX 0.04150 -0.11785 -0.05601 -0.05846 0.16479 18 1PY -0.09845 0.03977 -0.01117 0.08489 -0.02304 19 1PZ -0.05787 0.03546 0.05758 0.12104 -0.05066 20 8 H 1S 0.12145 -0.01621 -0.22681 0.21652 -0.00738 21 9 H 1S 0.16153 -0.00771 -0.17522 0.23631 -0.03390 22 10 H 1S 0.13873 -0.12359 -0.13520 -0.18302 0.11912 23 11 C 1S 0.27700 0.50621 -0.11931 -0.12808 -0.40899 24 1PX 0.04596 -0.04481 -0.03282 0.05736 0.03703 25 1PY -0.06282 -0.14401 -0.08523 0.08316 -0.27843 26 1PZ 0.01258 -0.00507 -0.01093 0.06221 0.00325 27 12 H 1S 0.11319 0.21070 -0.07933 -0.01907 -0.28971 28 13 H 1S 0.11891 0.19665 -0.08206 -0.05947 -0.27194 29 14 C 1S 0.27699 0.50618 0.11947 -0.12801 0.40900 30 1PX 0.04592 -0.04488 0.03284 0.05741 -0.03689 31 1PY 0.06286 0.14401 -0.08516 -0.08316 -0.27844 32 1PZ 0.01255 -0.00512 0.01093 0.06222 -0.00313 33 15 H 1S 0.11889 0.19664 0.08213 -0.05942 0.27195 34 16 H 1S 0.11319 0.21068 0.07939 -0.01901 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61928 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.23982 0.06009 -0.00921 -0.00424 0.02877 2 1PX 0.14982 0.01555 -0.08310 -0.24081 -0.00973 3 1PY 0.11928 -0.34618 -0.09875 -0.04825 -0.04931 4 1PZ -0.25301 -0.15542 0.15888 0.30687 0.14776 5 2 H 1S -0.18747 0.26311 0.05771 0.03526 0.03408 6 3 H 1S -0.24390 -0.14807 0.10468 0.23686 0.10518 7 4 C 1S 0.28061 0.00143 0.02505 -0.01990 -0.01982 8 1PX 0.07048 0.13026 0.20761 0.18638 0.14033 9 1PY -0.16658 -0.29717 0.03816 0.28618 -0.05531 10 1PZ -0.11741 -0.23175 -0.13235 -0.16008 -0.07099 11 5 H 1S 0.25960 0.24397 0.13826 0.04718 0.10230 12 6 C 1S -0.28059 0.00137 0.02509 -0.01992 -0.01972 13 1PX -0.07034 0.13003 0.20766 0.18656 0.14018 14 1PY -0.16673 0.29726 -0.03796 -0.28604 0.05543 15 1PZ 0.11743 -0.23167 -0.13241 -0.16009 -0.07082 16 7 C 1S 0.23980 0.06016 -0.00927 -0.00421 0.02880 17 1PX -0.14992 0.01529 -0.08320 -0.24083 -0.00970 18 1PY 0.11906 0.34625 0.09868 0.04804 0.04875 19 1PZ 0.25310 -0.15530 0.15880 0.30689 0.14793 20 8 H 1S 0.18740 0.26316 0.05771 0.03527 0.03369 21 9 H 1S 0.24395 -0.14801 0.10459 0.23687 0.10541 22 10 H 1S -0.25963 0.24390 0.13832 0.04714 0.10224 23 11 C 1S -0.14377 0.01027 -0.00302 -0.02073 0.02210 24 1PX 0.03182 -0.00558 -0.20023 0.10975 0.11582 25 1PY -0.09366 0.09572 0.04473 0.19074 -0.56136 26 1PZ 0.04983 -0.13624 0.42614 -0.22213 -0.02977 27 12 H 1S -0.07760 -0.02116 0.28217 -0.07459 -0.25519 28 13 H 1S -0.12478 0.11908 -0.24205 0.19877 -0.17005 29 14 C 1S 0.14377 0.01036 -0.00306 -0.02076 0.02206 30 1PX -0.03183 -0.00556 -0.20012 0.10983 0.11553 31 1PY -0.09362 -0.09583 -0.04464 -0.19075 0.56142 32 1PZ -0.04964 -0.13626 0.42620 -0.22207 -0.03002 33 15 H 1S 0.12468 0.11918 -0.24208 0.19874 -0.17008 34 16 H 1S 0.07764 -0.02115 0.28215 -0.07461 -0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46231 -0.46104 -0.44024 -0.42925 1 1 C 1S 0.05077 -0.00677 -0.05274 0.00571 -0.01051 2 1PX 0.08737 0.31347 -0.11229 0.07410 -0.10613 3 1PY 0.48468 0.04629 0.01167 -0.32986 0.05714 4 1PZ 0.11774 0.22482 0.29574 -0.03715 0.23687 5 2 H 1S -0.34733 -0.08463 -0.05428 0.26964 -0.06279 6 3 H 1S 0.18676 0.09030 0.20088 -0.15829 0.18471 7 4 C 1S 0.06365 0.02284 0.06566 0.04699 0.02024 8 1PX -0.14267 0.28357 0.25246 0.04246 0.14707 9 1PY 0.00396 -0.18457 -0.02638 0.38706 0.00514 10 1PZ 0.20132 0.27710 -0.20548 0.19821 -0.13790 11 5 H 1S -0.12690 0.05316 0.27294 -0.22225 0.16215 12 6 C 1S -0.06367 0.02346 -0.06548 0.04691 -0.02033 13 1PX 0.14278 0.28578 -0.24969 0.04230 -0.14734 14 1PY 0.00415 0.18500 -0.02447 -0.38706 0.00559 15 1PZ -0.20141 0.27521 0.20799 0.19858 0.13737 16 7 C 1S -0.05075 -0.00726 0.05265 0.00577 0.01053 17 1PX -0.08774 0.31250 0.11527 0.07417 0.10574 18 1PY 0.48467 -0.04613 0.01113 0.33005 0.05664 19 1PZ -0.11754 0.22752 -0.29355 -0.03775 -0.23690 20 8 H 1S 0.34735 -0.08508 0.05327 0.26981 0.06233 21 9 H 1S -0.18666 0.09211 -0.19991 -0.15880 -0.18444 22 10 H 1S 0.12700 0.05568 -0.27223 -0.22275 -0.16178 23 11 C 1S -0.02237 0.01006 0.00114 0.00358 0.00031 24 1PX 0.00039 -0.30397 0.11789 -0.16833 -0.15828 25 1PY -0.00384 0.03401 0.00201 -0.10876 0.00102 26 1PZ -0.04549 -0.18816 -0.27078 -0.04896 0.37579 27 12 H 1S -0.03513 0.02611 -0.20540 -0.00870 0.28229 28 13 H 1S 0.02437 0.09065 0.20030 -0.03153 -0.27942 29 14 C 1S 0.02239 0.01005 -0.00104 0.00359 -0.00034 30 1PX -0.00018 -0.30273 -0.12049 -0.16821 0.15859 31 1PY -0.00325 -0.03424 0.00166 0.10865 0.00091 32 1PZ 0.04543 -0.19085 0.26907 -0.04941 -0.37568 33 15 H 1S -0.02453 0.09270 -0.19940 -0.03119 0.27937 34 16 H 1S 0.03484 0.02396 0.20564 -0.00904 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09827 1 1 C 1S -0.05766 -0.04429 -0.08132 0.01821 -0.04924 2 1PX 0.46819 0.03392 0.47990 0.03031 0.34802 3 1PY -0.16009 -0.03775 -0.14461 0.00642 -0.09813 4 1PZ 0.26421 -0.04324 0.28355 0.02154 0.17982 5 2 H 1S 0.04136 0.00857 0.00708 0.00186 -0.02130 6 3 H 1S -0.00685 -0.09700 0.01199 0.07275 0.01733 7 4 C 1S -0.00044 0.00638 -0.00426 -0.01681 -0.05372 8 1PX 0.20747 0.34140 -0.22878 -0.34382 -0.30375 9 1PY -0.03529 -0.02172 0.04730 0.00923 0.00285 10 1PZ 0.25479 0.29593 -0.20882 -0.29253 -0.29846 11 5 H 1S -0.05376 -0.00649 -0.03355 0.01100 0.00105 12 6 C 1S 0.00048 0.00639 -0.00428 0.01681 0.05373 13 1PX -0.20567 0.34247 -0.22894 0.34369 0.30375 14 1PY -0.03531 0.02212 -0.04745 0.00942 0.00304 15 1PZ -0.25324 0.29723 -0.20898 0.29239 0.29846 16 7 C 1S 0.05743 -0.04460 -0.08130 -0.01826 0.04924 17 1PX -0.46785 0.03628 0.47979 -0.03000 -0.34798 18 1PY -0.16018 0.03859 0.14490 0.00649 -0.09836 19 1PZ -0.26444 -0.04186 0.28359 -0.02133 -0.17987 20 8 H 1S -0.04132 0.00877 0.00708 -0.00188 0.02131 21 9 H 1S 0.00636 -0.09702 0.01203 -0.07273 -0.01733 22 10 H 1S 0.05372 -0.00676 -0.03353 -0.01103 -0.00106 23 11 C 1S -0.02535 0.07518 0.04535 0.07014 -0.05848 24 1PX 0.21930 0.47665 0.21402 0.48715 -0.34846 25 1PY -0.02236 0.10020 0.04221 0.07047 -0.05644 26 1PZ 0.10941 0.18553 0.09086 0.19702 -0.14651 27 12 H 1S -0.05224 0.01025 0.04861 -0.04307 -0.00079 28 13 H 1S -0.07557 0.02364 0.04273 -0.03122 0.00193 29 14 C 1S 0.02573 0.07504 0.04541 -0.07009 0.05847 30 1PX -0.21689 0.47793 0.21442 -0.48711 0.34851 31 1PY -0.02304 -0.09977 -0.04211 0.07011 -0.05621 32 1PZ -0.10844 0.18591 0.09092 -0.19685 0.14638 33 15 H 1S 0.07574 0.02334 0.04275 0.03131 -0.00198 34 16 H 1S 0.05224 0.00989 0.04854 0.04303 0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20969 0.21009 0.21629 1 1 C 1S 0.03966 -0.14403 -0.02933 -0.01859 0.14545 2 1PX 0.13006 -0.22015 -0.00117 -0.00919 0.10920 3 1PY 0.22606 -0.08936 0.00172 -0.04002 0.40397 4 1PZ -0.02712 0.31192 -0.00550 -0.01833 0.08008 5 2 H 1S 0.24691 0.04556 0.02647 -0.02836 0.29815 6 3 H 1S -0.07520 -0.20585 0.01966 0.03862 -0.28624 7 4 C 1S 0.14317 0.07215 -0.00607 0.02415 -0.24189 8 1PX 0.05705 -0.29658 0.00655 -0.00119 0.07220 9 1PY 0.56919 -0.06242 -0.03712 -0.01707 0.15073 10 1PZ -0.04735 0.29524 0.00641 0.00456 -0.06968 11 5 H 1S 0.11090 0.31072 -0.01458 -0.02073 0.16607 12 6 C 1S -0.14315 0.07219 0.00628 0.02409 -0.24202 13 1PX -0.05749 -0.29663 -0.00658 -0.00119 0.07242 14 1PY 0.56915 0.06213 -0.03697 0.01743 -0.15065 15 1PZ 0.04745 0.29528 -0.00633 0.00463 -0.06977 16 7 C 1S -0.03967 -0.14405 0.02912 -0.01883 0.14551 17 1PX -0.13024 -0.22024 0.00106 -0.00924 0.10957 18 1PY 0.22599 0.08915 0.00208 0.03999 -0.40392 19 1PZ 0.02717 0.31196 0.00536 -0.01830 0.07988 20 8 H 1S -0.24692 0.04559 -0.02669 -0.02813 0.29810 21 9 H 1S 0.07519 -0.20588 -0.01931 0.03872 -0.28614 22 10 H 1S -0.11089 0.31073 0.01446 -0.02084 0.16606 23 11 C 1S -0.01088 0.00308 -0.20532 -0.02405 0.01617 24 1PX -0.00023 0.01145 -0.06758 0.17253 0.00052 25 1PY 0.02362 0.00181 0.62738 -0.02395 0.01621 26 1PZ -0.00048 -0.00453 -0.02785 -0.39917 -0.04777 27 12 H 1S -0.00909 0.00540 -0.16369 0.41308 0.02804 28 13 H 1S -0.00328 -0.00743 -0.16817 -0.36506 -0.06338 29 14 C 1S 0.01089 0.00307 0.20512 -0.02578 0.01624 30 1PX 0.00021 0.01142 0.06870 0.17174 0.00048 31 1PY 0.02362 -0.00189 0.62760 0.01866 -0.01619 32 1PZ 0.00049 -0.00453 0.02426 -0.39947 -0.04773 33 15 H 1S 0.00330 -0.00746 0.16511 -0.36642 -0.06338 34 16 H 1S 0.00907 0.00536 0.16713 0.41171 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21327 -0.16713 0.39959 -0.00823 -0.18644 2 1PX -0.23189 0.01920 -0.04583 -0.01071 0.05088 3 1PY -0.03855 -0.11559 -0.14276 0.01542 0.36979 4 1PZ 0.34158 -0.15088 0.14481 -0.01124 0.00770 5 2 H 1S 0.14872 -0.00099 -0.38445 0.00011 0.43414 6 3 H 1S -0.20172 0.31394 -0.32112 -0.00308 0.02466 7 4 C 1S 0.35194 0.34054 -0.00621 -0.07398 -0.15181 8 1PX -0.24875 0.13134 0.05827 -0.04250 0.07872 9 1PY -0.03122 0.05536 0.03309 0.00471 -0.28448 10 1PZ 0.17408 -0.15560 -0.08053 0.07041 -0.10166 11 5 H 1S -0.04783 -0.39981 -0.05185 0.11437 -0.11002 12 6 C 1S -0.35185 -0.34057 -0.00612 0.07386 0.15165 13 1PX 0.24872 -0.13136 0.05826 0.04246 -0.07855 14 1PY -0.03097 0.05522 -0.03312 0.00466 -0.28467 15 1PZ -0.17403 0.15561 -0.08051 -0.07038 0.10170 16 7 C 1S 0.21324 0.16717 0.39963 0.00829 0.18640 17 1PX 0.23186 -0.01911 -0.04598 0.01075 -0.05107 18 1PY -0.03815 -0.11565 0.14279 0.01544 0.36978 19 1PZ -0.34157 0.15087 0.14486 0.01122 -0.00779 20 8 H 1S -0.14887 0.00098 -0.38455 -0.00016 -0.43414 21 9 H 1S 0.20179 -0.31398 -0.32116 0.00305 -0.02450 22 10 H 1S 0.04781 0.39983 -0.05186 -0.11422 0.11023 23 11 C 1S 0.00719 0.08905 0.09913 0.47077 0.02669 24 1PX -0.01918 -0.03856 -0.02253 -0.13198 0.00503 25 1PY -0.00777 -0.02378 0.06791 -0.03100 -0.04025 26 1PZ -0.00278 0.01457 -0.01959 0.06232 -0.02920 27 12 H 1S -0.00308 -0.07178 -0.07820 -0.40776 0.02336 28 13 H 1S -0.00441 -0.03596 -0.10346 -0.25305 -0.01885 29 14 C 1S -0.00716 -0.08906 0.09923 -0.47072 -0.02675 30 1PX 0.01919 0.03856 -0.02248 0.13197 -0.00499 31 1PY -0.00778 -0.02376 -0.06789 -0.03100 -0.04020 32 1PZ 0.00275 -0.01454 -0.01959 -0.06236 0.02921 33 15 H 1S 0.00435 0.03600 -0.10354 0.25299 0.01890 34 16 H 1S 0.00308 0.07175 -0.07820 0.40771 -0.02329 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09244 -0.00067 0.10167 -0.31171 2 1PX 0.12663 -0.00484 -0.04613 0.02347 3 1PY -0.14325 -0.02439 0.01125 -0.08955 4 1PZ -0.22875 -0.01018 0.05682 -0.17363 5 2 H 1S -0.19926 -0.02473 -0.06164 0.10427 6 3 H 1S 0.17200 0.01539 -0.12823 0.38441 7 4 C 1S -0.29818 0.01277 0.01739 -0.06279 8 1PX -0.06813 -0.01013 0.03848 -0.19792 9 1PY 0.24352 0.02368 -0.01494 0.05195 10 1PZ 0.12830 0.01384 -0.02859 0.26135 11 5 H 1S 0.39646 0.01067 -0.05114 0.28377 12 6 C 1S -0.29826 -0.01265 0.01752 0.06279 13 1PX -0.06792 0.01042 0.03850 0.19786 14 1PY -0.24344 0.02379 0.01480 0.05214 15 1PZ 0.12824 -0.01407 -0.02861 -0.26133 16 7 C 1S 0.09234 0.00157 0.10180 0.31164 17 1PX 0.12654 0.00447 -0.04615 -0.02339 18 1PY 0.14319 -0.02443 -0.01114 -0.08960 19 1PZ -0.22873 0.01063 0.05677 0.17359 20 8 H 1S -0.19904 0.02413 -0.06188 -0.10421 21 9 H 1S 0.17201 -0.01645 -0.12823 -0.38434 22 10 H 1S 0.39642 -0.01106 -0.05121 -0.28375 23 11 C 1S -0.04498 0.10615 -0.35966 -0.06469 24 1PX 0.00376 0.16422 0.05165 -0.01036 25 1PY -0.03307 -0.00646 -0.27290 -0.01613 26 1PZ 0.00747 -0.45095 0.04941 -0.00120 27 12 H 1S 0.04072 0.27239 0.33031 0.05590 28 13 H 1S 0.04550 -0.42479 0.37599 0.05656 29 14 C 1S -0.04482 -0.10910 -0.35881 0.06483 30 1PX 0.00373 -0.16369 0.05290 0.01034 31 1PY 0.03308 -0.00412 0.27301 -0.01623 32 1PZ 0.00740 0.45140 0.04555 0.00120 33 15 H 1S 0.04536 0.42788 0.37250 -0.05669 34 16 H 1S 0.04064 -0.26969 0.33259 -0.05606 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98517 3 1PY -0.03050 -0.00295 1.08812 4 1PZ 0.03544 -0.02438 0.04792 1.07118 5 2 H 1S 0.55287 -0.07260 -0.80674 -0.10565 0.86534 6 3 H 1S 0.55215 -0.24668 0.30639 0.70782 -0.00634 7 4 C 1S 0.29851 0.33392 0.25619 -0.27036 -0.01343 8 1PX -0.36397 0.19665 -0.34404 0.51640 0.01603 9 1PY -0.23897 -0.30659 -0.06674 0.18096 0.00253 10 1PZ 0.25181 0.62744 0.12797 0.07658 -0.00267 11 5 H 1S -0.01269 -0.01420 -0.00702 0.02010 -0.01991 12 6 C 1S -0.00276 -0.00241 -0.01310 -0.00891 0.04892 13 1PX -0.00709 0.00218 -0.01877 -0.01478 0.00311 14 1PY 0.00747 0.02565 0.01551 -0.00070 -0.06703 15 1PZ -0.01580 -0.02082 -0.00113 -0.01488 0.00971 16 7 C 1S -0.03377 0.04141 -0.02946 0.01850 0.01343 17 1PX 0.04139 -0.22935 0.07220 -0.12791 -0.01322 18 1PY 0.02949 -0.07237 0.02698 -0.04462 -0.00997 19 1PZ 0.01850 -0.12796 0.04456 -0.11507 -0.00218 20 8 H 1S 0.01343 -0.01323 0.00996 -0.00217 0.00219 21 9 H 1S 0.00452 -0.00087 0.01641 0.00242 0.00060 22 10 H 1S 0.03983 0.05912 0.02670 -0.02002 -0.01274 23 11 C 1S -0.00427 -0.00869 -0.00408 -0.01254 0.00903 24 1PX -0.03244 0.00867 -0.00737 -0.01815 -0.00544 25 1PY -0.00093 -0.02251 0.01017 -0.01456 -0.01367 26 1PZ -0.01397 0.00301 -0.00281 -0.00979 -0.00214 27 12 H 1S 0.00898 -0.03445 0.01419 -0.02082 -0.00197 28 13 H 1S 0.00881 -0.03340 0.01340 -0.01840 -0.00233 29 14 C 1S 0.01375 -0.10907 0.04825 -0.06671 -0.00498 30 1PX 0.13461 -0.40011 0.14907 -0.22206 -0.00257 31 1PY -0.01939 0.08570 -0.01728 0.04984 -0.00106 32 1PZ 0.04804 -0.17383 0.05793 -0.09424 -0.00025 33 15 H 1S 0.00666 -0.01388 0.00271 -0.01079 0.00619 34 16 H 1S -0.00043 -0.02491 0.00039 -0.01252 0.00681 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10054 8 1PX 0.02993 0.05279 1.00958 9 1PY 0.00607 -0.02899 -0.02693 0.99308 10 1PZ 0.00068 -0.03461 -0.00523 0.02303 1.05070 11 5 H 1S 0.07758 0.56719 0.42547 -0.37992 -0.56427 12 6 C 1S -0.01653 0.28495 0.01645 0.48760 0.03094 13 1PX -0.03884 0.01680 0.37009 0.01394 0.24256 14 1PY 0.01706 -0.48759 -0.01322 -0.64799 -0.01646 15 1PZ -0.03439 0.03087 0.24253 0.01651 0.31148 16 7 C 1S 0.00452 -0.00276 -0.00709 -0.00748 -0.01580 17 1PX -0.00085 -0.00242 0.00218 -0.02566 -0.02082 18 1PY -0.01641 0.01310 0.01875 0.01550 0.00112 19 1PZ 0.00241 -0.00891 -0.01476 0.00069 -0.01487 20 8 H 1S 0.00060 0.04892 0.00305 0.06703 0.00971 21 9 H 1S 0.04885 -0.01653 -0.03882 -0.01708 -0.03439 22 10 H 1S 0.00759 -0.01953 -0.00767 -0.01993 -0.01001 23 11 C 1S -0.00851 -0.00625 0.03936 -0.00578 0.02948 24 1PX -0.05381 -0.01329 0.21623 -0.02316 0.17250 25 1PY -0.00736 -0.00012 0.02940 -0.00579 0.02468 26 1PZ -0.01924 -0.00548 0.08631 -0.01108 0.06739 27 12 H 1S 0.00584 0.00203 -0.00866 0.00212 -0.00719 28 13 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00103 29 14 C 1S 0.00530 -0.00181 0.02101 -0.00429 0.02366 30 1PX 0.02223 -0.00221 -0.00769 -0.00050 -0.01322 31 1PY 0.00136 0.00068 -0.02388 0.00598 -0.02095 32 1PZ 0.01233 0.00571 0.00274 -0.00785 0.00325 33 15 H 1S 0.00106 0.00072 0.02825 -0.00429 0.02078 34 16 H 1S 0.00610 0.00802 0.03161 -0.00794 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10054 13 1PX -0.00768 0.05278 1.00955 14 1PY 0.01993 0.02903 0.02694 0.99313 15 1PZ -0.01001 -0.03460 -0.00520 -0.02305 1.05070 16 7 C 1S 0.03983 0.29851 -0.36414 0.23867 0.25185 17 1PX 0.05914 0.33412 0.19616 0.30670 0.62756 18 1PY -0.02665 -0.25590 0.34415 -0.06622 -0.12754 19 1PZ -0.02002 -0.27039 0.51658 -0.18060 0.07653 20 8 H 1S -0.01274 -0.01343 0.01604 -0.00252 -0.00267 21 9 H 1S 0.00759 0.00167 0.02993 -0.00605 0.00068 22 10 H 1S -0.01511 0.56719 0.42518 0.38030 -0.56423 23 11 C 1S 0.00346 -0.00181 0.02101 0.00430 0.02366 24 1PX 0.00329 -0.00221 -0.00773 0.00048 -0.01325 25 1PY 0.00007 -0.00068 0.02387 0.00600 0.02094 26 1PZ 0.00161 0.00572 0.00274 0.00785 0.00326 27 12 H 1S 0.00248 0.00802 0.03164 0.00797 0.03354 28 13 H 1S 0.00308 0.00072 0.02820 0.00430 0.02074 29 14 C 1S 0.00421 -0.00624 0.03935 0.00581 0.02949 30 1PX 0.02532 -0.01329 0.21629 0.02331 0.17255 31 1PY -0.00141 0.00012 -0.02925 -0.00579 -0.02456 32 1PZ 0.00860 -0.00547 0.08627 0.01113 0.06736 33 15 H 1S 0.00669 0.00161 -0.00247 0.00098 -0.00103 34 16 H 1S 0.00015 0.00203 -0.00866 -0.00212 -0.00719 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03118 0.98515 18 1PY 0.03047 0.00288 1.08814 19 1PZ 0.03545 -0.02436 -0.04794 1.07115 20 8 H 1S 0.55287 -0.07317 0.80671 -0.10553 0.86534 21 9 H 1S 0.55215 -0.24647 -0.30668 0.70777 -0.00635 22 10 H 1S -0.01269 -0.01421 0.00700 0.02010 -0.01991 23 11 C 1S 0.01376 -0.10905 -0.04833 -0.06672 -0.00498 24 1PX 0.13459 -0.39989 -0.14928 -0.22207 -0.00255 25 1PY 0.01949 -0.08595 -0.01742 -0.05000 0.00106 26 1PZ 0.04809 -0.17393 -0.05810 -0.09432 -0.00025 27 12 H 1S -0.00043 -0.02493 -0.00041 -0.01253 0.00681 28 13 H 1S 0.00666 -0.01386 -0.00272 -0.01077 0.00618 29 14 C 1S -0.00427 -0.00870 0.00408 -0.01255 0.00903 30 1PX -0.03244 0.00863 0.00736 -0.01815 -0.00546 31 1PY 0.00091 0.02250 0.01020 0.01454 0.01367 32 1PZ -0.01397 0.00302 0.00280 -0.00978 -0.00215 33 15 H 1S 0.00883 -0.03343 -0.01344 -0.01843 -0.00233 34 16 H 1S 0.00897 -0.03439 -0.01419 -0.02079 -0.00197 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.07758 0.86249 23 11 C 1S 0.00530 0.00421 1.11900 24 1PX 0.02221 0.02531 -0.01115 1.02286 25 1PY -0.00135 0.00143 0.05836 -0.00967 1.02274 26 1PZ 0.01232 0.00861 -0.00609 -0.03902 -0.00815 27 12 H 1S 0.00607 0.00015 0.55473 -0.38401 0.39863 28 13 H 1S 0.00108 0.00670 0.55443 0.14423 0.39640 29 14 C 1S -0.00851 0.00346 0.30557 0.07407 -0.49430 30 1PX -0.05381 0.00329 0.07384 0.66153 0.05215 31 1PY 0.00732 -0.00007 0.49435 -0.05141 -0.64642 32 1PZ -0.01921 0.00160 0.03017 0.22451 0.02029 33 15 H 1S 0.00253 0.00308 -0.00745 -0.01685 0.01202 34 16 H 1S 0.00585 0.00247 -0.00971 -0.01900 0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59504 0.86254 28 13 H 1S -0.69523 -0.01058 0.85615 29 14 C 1S 0.03037 -0.00972 -0.00744 1.11900 30 1PX 0.22465 -0.01903 -0.01682 -0.01112 1.02285 31 1PY -0.01986 -0.01501 -0.01203 -0.05837 0.00966 32 1PZ 0.19343 -0.01896 0.00266 -0.00607 -0.03901 33 15 H 1S 0.00264 0.07691 -0.02617 0.55445 0.14425 34 16 H 1S -0.01896 -0.02606 0.07692 0.55472 -0.38364 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39661 -0.69509 0.85615 34 16 H 1S -0.39858 0.59532 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10054 8 1PX 0.00000 0.00000 1.00958 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00955 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98515 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07115 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.85081 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 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 0.86254 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08812 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10054 8 1PX 1.00958 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86249 12 6 C 1S 1.10054 13 1PX 1.00955 14 1PY 0.99313 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98515 18 1PY 1.08814 19 1PZ 1.07115 20 8 H 1S 0.86534 21 9 H 1S 0.85081 22 10 H 1S 0.86249 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268437 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865343 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153910 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153934 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865345 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268437 2 H 0.134657 3 H 0.149197 4 C -0.153910 5 H 0.137507 6 C -0.153934 7 C -0.268405 8 H 0.134655 9 H 0.149195 10 H 0.137509 11 C -0.280314 12 H 0.137456 13 H 0.143849 14 C -0.280327 15 H 0.143853 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015417 4 C -0.016402 6 C -0.016425 7 C 0.015445 11 C 0.000991 14 C 0.000975 APT charges: 1 1 C -0.219713 2 H 0.154905 3 H 0.122214 4 C -0.194333 5 H 0.154266 6 C -0.194424 7 C -0.219651 8 H 0.154904 9 H 0.122209 10 H 0.154273 11 C -0.303731 12 H 0.150699 13 H 0.135680 14 C -0.303749 15 H 0.135702 16 H 0.150673 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057406 4 C -0.040066 6 C -0.040151 7 C 0.057462 11 C -0.017352 14 C -0.017374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5321 Y= -0.0001 Z= 0.1476 Tot= 0.5522 N-N= 1.440500139144D+02 E-N=-2.461497000219D+02 KE=-2.102721295051D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057700 -1.075241 2 O -0.952675 -0.971439 3 O -0.926207 -0.941254 4 O -0.805984 -0.818342 5 O -0.751845 -0.777567 6 O -0.656489 -0.680197 7 O -0.619276 -0.613102 8 O -0.588259 -0.586486 9 O -0.530473 -0.499588 10 O -0.512347 -0.489808 11 O -0.501732 -0.505141 12 O -0.462311 -0.453837 13 O -0.461036 -0.480583 14 O -0.440235 -0.447727 15 O -0.429246 -0.457697 16 O -0.327547 -0.360865 17 O -0.325334 -0.354733 18 V 0.017324 -0.260065 19 V 0.030668 -0.254556 20 V 0.098268 -0.218322 21 V 0.184965 -0.168019 22 V 0.193646 -0.188136 23 V 0.209693 -0.151703 24 V 0.210095 -0.237064 25 V 0.216291 -0.211609 26 V 0.218228 -0.178891 27 V 0.224924 -0.243744 28 V 0.229009 -0.244545 29 V 0.234953 -0.245865 30 V 0.238258 -0.188970 31 V 0.239727 -0.207083 32 V 0.244451 -0.201748 33 V 0.244614 -0.228611 34 V 0.249275 -0.209644 Total kinetic energy from orbitals=-2.102721295051D+01 Exact polarizability: 62.766 -0.002 67.150 -6.705 -0.003 33.564 Approx polarizability: 52.485 -0.002 60.146 -7.633 -0.004 24.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.1296 -3.9120 -3.7706 -0.9044 -0.0065 0.1910 Low frequencies --- 3.2449 145.0091 200.5050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5117020 4.9034783 3.6302230 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -949.1296 145.0091 200.5049 Red. masses -- 6.8321 2.0450 4.7300 Frc consts -- 3.6262 0.0253 0.1120 IR Inten -- 15.7231 0.5775 2.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 8 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -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 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 12 1 0.19 0.05 0.08 -0.02 -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 -- 272.3515 355.1463 406.8734 Red. masses -- 2.6565 2.7479 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6345 1.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 8 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 9 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 10 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 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 -- 467.4345 592.4302 662.1044 Red. masses -- 3.6336 2.3568 1.0870 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5561 3.2364 6.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 8 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 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 0.08 -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 -- 713.0365 796.8226 863.1832 Red. masses -- 1.1620 1.2233 1.0313 Frc consts -- 0.3481 0.4576 0.4528 IR Inten -- 23.7579 0.0021 9.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 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 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 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 -0.22 -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 -- 897.9925 924.2074 927.0169 Red. masses -- 1.2697 1.1335 1.0663 Frc consts -- 0.6033 0.5704 0.5399 IR Inten -- 8.9473 26.7489 0.8822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 10 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 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 -0.09 -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 -- 954.6946 973.5273 1035.6202 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4540 2.0835 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 8 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 10 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 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 -- 1047.8639 1092.3000 1092.6843 Red. masses -- 1.4823 1.2135 1.3313 Frc consts -- 0.9589 0.8530 0.9365 IR Inten -- 10.1422 111.2357 2.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 2 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 0.31 -0.03 0.09 3 1 0.15 0.31 -0.10 0.34 -0.06 0.12 0.31 -0.13 0.14 4 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 7 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 8 1 0.39 -0.05 -0.28 0.24 0.04 0.15 -0.33 -0.03 -0.10 9 1 -0.15 0.31 0.10 0.32 0.05 0.11 -0.34 -0.14 -0.15 10 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 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 0.30 0.07 0.15 -0.28 -0.09 -0.14 13 1 -0.20 -0.04 -0.05 0.35 0.08 0.11 -0.36 -0.01 -0.07 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 0.38 -0.08 0.11 0.33 -0.01 0.07 16 1 0.13 -0.02 0.08 0.31 -0.08 0.16 0.25 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4121 1176.5379 1247.8583 Red. masses -- 1.4926 1.2986 1.1551 Frc consts -- 1.1277 1.0591 1.0597 IR Inten -- 0.3244 3.2371 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 8 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 9 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 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 -- 1298.1138 1306.1196 1324.1559 Red. masses -- 1.1633 1.0427 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1991 0.3254 23.9028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 3 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 4 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 9 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 10 1 0.18 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 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 0.29 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 -0.28 28 29 30 A A A Frequencies -- 1328.2480 1388.7953 1444.0570 Red. masses -- 1.1035 2.1721 3.9011 Frc consts -- 1.1471 2.4683 4.7930 IR Inten -- 9.6634 15.5123 1.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.07 0.05 0.22 -0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.22 -0.04 7 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 8 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 10 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 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 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1606.0074 1609.6664 2704.6831 Red. masses -- 8.9535 7.0473 1.0872 Frc consts -- 13.6062 10.7583 4.6858 IR Inten -- 1.5995 0.1677 0.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.09 0.00 3 1 0.11 -0.14 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 4 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.05 -0.09 -0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 9 1 0.11 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 10 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 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 -0.02 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 -- 2708.6888 2711.7364 2735.8091 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4658 9.9918 86.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 2 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 -0.01 0.01 0.03 4 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 9 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 10 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 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 0.01 -0.07 -0.10 -0.06 0.27 0.39 16 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0809 2758.4449 2762.5955 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8728 90.7829 28.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 8 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 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 -- 2763.7562 2771.6754 2774.1501 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7523 4.7722 IR Inten -- 118.1129 24.6984 140.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 3 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 4 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 8 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 9 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 10 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 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 0.12 -0.13 -0.18 0.21 -0.22 -0.31 13 1 0.03 0.10 -0.17 -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 -0.16 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22125 466.76500 734.83567 X 0.99964 -0.00014 -0.02685 Y 0.00014 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18556 0.11787 Rotational constants (GHZ): 4.39943 3.86649 2.45598 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.2 (Joules/Mol) 81.09445 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.64 288.48 391.85 510.98 585.40 (Kelvin) 672.53 852.37 952.62 1025.90 1146.45 1241.93 1292.01 1329.73 1333.77 1373.59 1400.69 1490.02 1507.64 1571.57 1572.13 1629.29 1692.77 1795.39 1867.69 1879.21 1905.16 1911.05 1998.16 2077.67 2310.68 2315.95 3891.43 3897.19 3901.58 3936.21 3959.63 3968.78 3974.75 3976.42 3987.82 3991.38 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248511 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.934 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.128866D-45 -45.889863 -105.665314 Total V=0 0.357037D+14 13.552713 31.206276 Vib (Bot) 0.328352D-58 -58.483660 -134.663603 Vib (Bot) 1 0.140030D+01 0.146222 0.336688 Vib (Bot) 2 0.994274D+00 -0.002494 -0.005743 Vib (Bot) 3 0.708750D+00 -0.149507 -0.344253 Vib (Bot) 4 0.517759D+00 -0.285872 -0.658245 Vib (Bot) 5 0.435848D+00 -0.360664 -0.830461 Vib (Bot) 6 0.361630D+00 -0.441736 -1.017134 Vib (Bot) 7 0.254006D+00 -0.595155 -1.370396 Vib (V=0) 0.909738D+01 0.958916 2.207986 Vib (V=0) 1 0.198689D+01 0.298174 0.686571 Vib (V=0) 2 0.161292D+01 0.207612 0.478043 Vib (V=0) 3 0.136737D+01 0.135885 0.312887 Vib (V=0) 4 0.121977D+01 0.086279 0.198666 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 Vib (V=0) 7 0.106082D+01 0.025642 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134276D+06 5.128000 11.807656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049649 -0.000006734 0.000003283 2 1 0.000007048 -0.000002044 -0.000001434 3 1 0.000004018 -0.000003324 -0.000000157 4 6 0.000006119 -0.000082130 -0.000025896 5 1 0.000009779 -0.000003582 0.000007505 6 6 0.000009095 0.000080763 -0.000028553 7 6 -0.000054659 0.000008338 -0.000001320 8 1 0.000009795 0.000004334 0.000001054 9 1 0.000002150 0.000004458 0.000000065 10 1 0.000012359 0.000003615 0.000009300 11 6 0.000041215 0.000041620 0.000023775 12 1 -0.000009398 -0.000002641 0.000002130 13 1 -0.000008349 0.000000705 -0.000004845 14 6 0.000036217 -0.000046381 0.000021392 15 1 0.000001271 -0.000001186 -0.000002057 16 1 -0.000017011 0.000004189 -0.000004242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082130 RMS 0.000024806 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 --- -0.36094 0.00161 0.00663 0.00705 0.01164 Eigenvalues --- 0.01176 0.02168 0.02177 0.02593 0.03065 Eigenvalues --- 0.03210 0.03336 0.03558 0.03804 0.05322 Eigenvalues --- 0.06014 0.06346 0.06538 0.08204 0.08955 Eigenvalues --- 0.10262 0.10924 0.12732 0.13481 0.14700 Eigenvalues --- 0.15197 0.18636 0.24283 0.25056 0.27771 Eigenvalues --- 0.35457 0.44659 0.46442 0.53904 0.56075 Eigenvalues --- 0.61757 0.63666 0.65412 0.92266 0.96558 Eigenvalues --- 1.22100 1.22468 Eigenvalue 1 is -3.61D-01 should be greater than 0.000000 Eigenvector: X1 X7 X14 X11 Y11 1 0.43482 0.43478 -0.43031 -0.43022 -0.17589 Y14 Z11 Z14 Y4 Y6 1 0.17562 -0.16956 -0.16945 -0.13883 0.13880 Angle between quadratic step and forces= 77.09 degrees. Linear search not attempted -- first point. TrRot= -0.000012 -0.000003 -0.000013 0.000000 0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.71836 -0.00005 0.00000 -0.00024 -0.00024 0.71812 Y1 -2.66465 -0.00001 0.00000 -0.00007 -0.00007 -2.66472 Z1 0.96318 0.00000 0.00000 -0.00008 -0.00010 0.96308 X2 0.50397 0.00001 0.00000 0.00018 0.00017 0.50414 Y2 -4.68747 0.00000 0.00000 -0.00015 -0.00015 -4.68762 Z2 0.75744 0.00000 0.00000 0.00004 0.00002 0.75746 X3 0.12229 0.00000 0.00000 -0.00033 -0.00030 0.12198 Y3 -1.96574 0.00000 0.00000 -0.00005 -0.00005 -1.96580 Z3 2.79746 0.00000 0.00000 -0.00015 -0.00016 2.79730 X4 2.38187 0.00001 0.00000 0.00002 0.00000 2.38187 Y4 -1.33233 -0.00008 0.00000 -0.00012 -0.00012 -1.33245 Z4 -0.53892 -0.00003 0.00000 0.00001 -0.00003 -0.53895 X5 3.48936 0.00001 0.00000 0.00048 0.00044 3.48980 Y5 -2.30947 0.00000 0.00000 -0.00022 -0.00023 -2.30970 Z5 -1.97382 0.00001 0.00000 0.00046 0.00040 -1.97341 X6 2.38089 0.00001 0.00000 0.00011 0.00010 2.38098 Y6 1.33401 0.00008 0.00000 0.00002 0.00001 1.33402 Z6 -0.53873 -0.00003 0.00000 -0.00015 -0.00020 -0.53893 X7 0.71639 -0.00005 0.00000 -0.00003 -0.00003 0.71636 Y7 2.66489 0.00001 0.00000 0.00028 0.00027 2.66517 Z7 0.96354 0.00000 0.00000 -0.00040 -0.00042 0.96312 X8 0.50053 0.00001 0.00000 0.00051 0.00051 0.50104 Y8 4.68758 0.00000 0.00000 0.00035 0.00034 4.68793 Z8 0.75810 0.00000 0.00000 -0.00054 -0.00056 0.75753 X9 0.12080 0.00000 0.00000 -0.00014 -0.00012 0.12068 Y9 1.96525 0.00000 0.00000 0.00058 0.00058 1.96582 Z9 2.79770 0.00000 0.00000 -0.00035 -0.00037 2.79733 X10 3.48759 0.00001 0.00000 0.00072 0.00068 3.48827 Y10 2.31216 0.00000 0.00000 -0.00013 -0.00013 2.31202 Z10 -1.97355 0.00001 0.00000 0.00023 0.00018 -1.97338 X11 -2.75247 0.00004 0.00000 -0.00013 -0.00015 -2.75262 Y11 1.30475 0.00004 0.00000 0.00000 -0.00001 1.30474 Z11 -0.48029 0.00002 0.00000 0.00049 0.00051 -0.47978 X12 -3.74973 -0.00001 0.00000 -0.00026 -0.00025 -3.74998 Y12 2.35571 0.00000 0.00000 -0.00055 -0.00055 2.35516 Z12 0.96463 0.00000 0.00000 0.00081 0.00085 0.96548 X13 -2.44335 -0.00001 0.00000 -0.00065 -0.00069 -2.44404 Y13 2.34807 0.00000 0.00000 0.00035 0.00035 2.34841 Z13 -2.21435 0.00000 0.00000 0.00061 0.00063 -2.21372 X14 -2.75182 0.00004 0.00000 0.00008 0.00006 -2.75176 Y14 -1.30641 -0.00005 0.00000 -0.00015 -0.00015 -1.30657 Z14 -0.47979 0.00002 0.00000 -0.00003 -0.00001 -0.47980 X15 -2.44274 0.00000 0.00000 0.00030 0.00026 -2.44248 Y15 -2.35028 0.00000 0.00000 0.00027 0.00027 -2.35001 Z15 -2.21352 0.00000 0.00000 -0.00025 -0.00023 -2.21375 X16 -3.74798 -0.00002 0.00000 -0.00044 -0.00044 -3.74842 Y16 -2.35730 0.00000 0.00000 -0.00036 -0.00036 -2.35767 Z16 0.96594 0.00000 0.00000 -0.00053 -0.00050 0.96544 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.572313D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C6H10|KGW15|21-Nov-2017|0 ||# freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprin t||Title Card Required||0,1|C,0.380139,-1.410072,0.509694|H,0.26669,-2 .480501,0.400822|H,0.064711,-1.040226,1.480353|C,1.26043,-0.705041,-0. 285183|H,1.84649,-1.22212,-1.044498|C,1.259912,0.705927,-0.285085|C,0. 379096,1.410201,0.509886|H,0.264871,2.480562,0.401167|H,0.063924,1.039 964,1.480479|H,1.845552,1.22354,-1.04436|C,-1.456547,0.690442,-0.25416 |H,-1.984271,1.246587,0.510461|H,-1.292965,1.242543,-1.171782|C,-1.456 198,-0.691324,-0.253894|H,-1.292643,-1.243712,-1.171344|H,-1.983348,-1 .247432,0.511154||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD =7.900e-009|RMSF=2.481e-005|ZeroPoint=0.1292322|Thermal=0.1356503|Dipo le=-0.2093621,-0.0000287,0.0580897|DipoleDeriv=-0.0168088,0.0285382,0. 0366482,-0.0153051,-0.3493509,-0.0161908,0.0229724,0.0226202,-0.292978 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0000424|||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:41:58 2017.