Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 316. 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 23-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\ ts2-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 -1.26212 -0.70252 -0.28498 C -1.25842 0.70857 -0.28511 H -1.84976 -1.21834 -1.04393 H -1.84316 1.22733 -1.04427 C 1.45478 -0.69428 -0.25432 H 1.98075 -1.25208 0.5103 H 1.28942 -1.24578 -1.17196 C -0.38329 -1.40945 0.50975 H -0.0663 -1.0401 1.48006 H -0.27231 -2.48014 0.401 C 1.45821 0.68748 -0.25375 H 1.29612 1.2405 -1.1711 H 1.98719 1.24188 0.5113 C -0.37595 1.41107 0.50965 H -0.25966 2.48121 0.4008 H -0.06151 1.04034 1.48029 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 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218341 -1.043931 4 1 0 -1.843164 1.227332 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259655 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153715 0.000000 4 H 2.153711 1.089666 2.445682 0.000000 5 C 2.717090 3.054565 3.437745 3.897827 0.000000 6 H 3.383888 3.868978 4.133949 4.815231 1.082778 7 H 2.755399 3.331282 3.141903 3.993200 1.083313 8 C 1.379737 2.425621 2.144983 3.390988 2.115130 9 H 2.158539 2.755861 3.095641 3.830233 2.332662 10 H 2.147145 3.407498 2.483609 4.278055 2.569350 11 C 3.055044 2.716887 3.898611 3.437358 1.381764 12 H 3.332435 2.755640 3.994816 3.141868 2.146865 13 H 3.869472 3.384174 4.815973 4.134200 2.149035 14 C 2.425695 1.379810 3.391090 2.145024 2.892701 15 H 3.407548 2.147144 4.278122 2.483531 3.667723 16 H 2.755943 2.158537 3.830295 3.095587 2.883903 6 7 8 9 10 6 H 0.000000 7 H 1.818781 0.000000 8 C 2.369276 2.377581 0.000000 9 H 2.275035 2.985541 1.085542 0.000000 10 H 2.568335 2.537090 1.081910 1.811225 0.000000 11 C 2.149113 2.146879 2.893297 2.883525 3.668405 12 H 3.083622 2.486284 3.559195 3.753117 4.332964 13 H 2.493969 3.083618 3.556510 3.219122 4.355566 14 C 3.556176 3.558104 2.820525 2.654386 3.894104 15 H 4.355321 4.331700 3.894145 3.688057 4.961366 16 H 3.219765 3.753102 2.654611 2.080441 3.688237 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082810 1.818800 0.000000 14 C 2.114358 2.376936 2.369194 0.000000 15 H 2.568453 2.535872 2.568356 1.081933 0.000000 16 H 2.332583 2.985476 2.275246 1.085567 1.811262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -0.702524 -0.284978 2 6 0 -1.258415 0.708571 -0.285106 3 1 0 -1.849756 -1.218340 -1.043931 4 1 0 -1.843164 1.227333 -1.044268 5 6 0 1.454780 -0.694281 -0.254315 6 1 0 1.980750 -1.252077 0.510295 7 1 0 1.289417 -1.245779 -1.171960 8 6 0 -0.383294 -1.409449 0.509748 9 1 0 -0.066300 -1.040096 1.480055 10 1 0 -0.272305 -2.480142 0.400998 11 6 0 1.458209 0.687479 -0.253748 12 1 0 1.296115 1.240496 -1.171098 13 1 0 1.987191 1.241883 0.511295 14 6 0 -0.375954 1.411066 0.509651 15 1 0 -0.259654 2.481208 0.400799 16 1 0 -0.061509 1.040339 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992010 3.8660996 2.4555918 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.385068828644 -1.327577240356 -0.538529880925 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 -2.378059257493 1.339005855612 -0.538771765870 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 -3.495532586455 -2.302329864790 -1.972743198657 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 -3.483074511876 2.319322313108 -1.973380036364 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 2.749135664067 -1.312001338646 -0.480585208513 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 3.743074690127 -2.366083231708 0.964318289953 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 2.436644656075 -2.354181453872 -2.214682945725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.724321100306 -2.663472246155 0.963284609758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.125289103529 -1.965496359398 2.796899104580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.514582724295 -4.686788833931 0.757776892807 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 2.755616099908 1.299146641328 -0.479513733795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.449303058225 2.344197384430 -2.213054001798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.755247435802 2.346818152030 0.966208016086 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 -0.710449357326 2.666528654540 0.963101306323 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 -0.490675660271 4.688803910289 0.757400837306 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 -0.116234575042 1.965956025913 2.797345079947 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 144.0468443691 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) = 0.112860204401 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.61D-07 Max=2.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.65D-08 Max=7.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 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 -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30430 -0.28760 -0.26954 0.18330 2 1PX 0.08936 0.01558 -0.08261 0.14938 -0.01642 3 1PY 0.06829 -0.06930 0.20491 -0.20437 -0.12106 4 1PZ 0.05898 -0.01166 -0.06469 0.17739 0.00863 5 2 C 1S 0.42076 -0.30378 0.28807 -0.26967 -0.18313 6 1PX 0.08901 0.01611 0.08362 0.15041 0.01562 7 1PY -0.06874 0.06959 0.20439 0.20352 -0.12124 8 1PZ 0.05900 -0.01156 0.06469 0.17735 -0.00879 9 3 H 1S 0.13872 -0.12376 -0.13508 -0.18301 0.11921 10 4 H 1S 0.13872 -0.12352 0.13529 -0.18309 -0.11903 11 5 C 1S 0.27702 0.50606 -0.11984 -0.12819 -0.40897 12 1PX -0.04576 0.04521 0.03295 -0.05757 -0.03618 13 1PY 0.06298 0.14398 0.08494 -0.08293 0.27854 14 1PZ 0.01259 -0.00504 -0.01091 0.06218 0.00327 15 6 H 1S 0.11320 0.21060 -0.07956 -0.01913 -0.28971 16 7 H 1S 0.11892 0.19654 -0.08225 -0.05953 -0.27193 17 8 C 1S 0.34933 -0.08975 -0.47049 0.36874 0.04122 18 1PX -0.04123 0.11775 0.05595 0.05826 -0.16472 19 1PY 0.09857 -0.04012 0.01099 -0.08508 0.02347 20 1PZ -0.05784 0.03555 0.05754 0.12100 -0.05075 21 9 H 1S 0.16154 -0.00788 -0.17523 0.23630 -0.03411 22 10 H 1S 0.12143 -0.01650 -0.22677 0.21655 -0.00739 23 11 C 1S 0.27707 0.50628 0.11888 -0.12788 0.40902 24 1PX -0.04610 0.04446 -0.03269 -0.05720 0.03770 25 1PY -0.06273 -0.14405 0.08540 0.08338 0.27831 26 1PZ 0.01254 -0.00514 0.01095 0.06223 -0.00311 27 12 H 1S 0.11894 0.19671 0.08191 -0.05932 0.27196 28 13 H 1S 0.11322 0.21076 0.07911 -0.01896 0.28969 29 14 C 1S 0.34939 -0.08886 0.47067 0.36862 -0.04146 30 1PX -0.04170 0.11793 -0.05610 0.05871 0.16486 31 1PY -0.09834 0.03952 0.01125 0.08480 0.02268 32 1PZ -0.05783 0.03541 -0.05758 0.12104 0.05064 33 15 H 1S 0.12147 -0.01608 0.22683 0.21649 0.00731 34 16 H 1S 0.16155 -0.00758 0.17526 0.23628 0.03387 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.28057 0.00137 0.02504 -0.01987 -0.01986 2 1PX 0.07090 -0.13102 -0.20756 -0.18570 -0.14072 3 1PY 0.16647 -0.29692 0.03853 0.28658 -0.05490 4 1PZ 0.11734 -0.23160 -0.13236 -0.16013 -0.07120 5 2 C 1S 0.28062 0.00136 0.02507 -0.01992 -0.01969 6 1PX -0.07002 -0.12944 -0.20776 -0.18721 -0.13986 7 1PY 0.16678 0.29756 -0.03745 -0.28565 0.05558 8 1PZ -0.11747 -0.23166 -0.13230 -0.16012 -0.07048 9 3 H 1S -0.25958 0.24391 0.13833 0.04722 0.10249 10 4 H 1S 0.25964 0.24391 0.13831 0.04720 0.10196 11 5 C 1S -0.14382 0.01042 -0.00304 -0.02076 0.02204 12 1PX -0.03154 0.00537 0.20010 -0.11039 -0.11428 13 1PY 0.09380 -0.09569 -0.04535 -0.19048 0.56168 14 1PZ 0.04975 -0.13631 0.42613 -0.22209 -0.02981 15 6 H 1S -0.07767 -0.02112 0.28216 -0.07455 -0.25529 16 7 H 1S -0.12477 0.11916 -0.24208 0.19876 -0.16997 17 8 C 1S 0.23980 0.06011 -0.00926 -0.00421 0.02868 18 1PX 0.14968 -0.01642 0.08294 0.24089 0.00983 19 1PY -0.11956 -0.34618 -0.09899 -0.04868 -0.04993 20 1PZ 0.25298 -0.15533 0.15872 0.30678 0.14768 21 9 H 1S 0.24391 -0.14806 0.10458 0.23689 0.10497 22 10 H 1S 0.18744 0.26312 0.05776 0.03523 0.03451 23 11 C 1S 0.14382 0.01029 -0.00306 -0.02076 0.02209 24 1PX 0.03213 0.00581 0.20030 -0.10940 -0.11714 25 1PY 0.09355 0.09570 0.04399 0.19122 -0.56107 26 1PZ -0.04969 -0.13630 0.42620 -0.22190 -0.03002 27 12 H 1S 0.12473 0.11914 -0.24208 0.19872 -0.17013 28 13 H 1S 0.07766 -0.02127 0.28216 -0.07455 -0.25514 29 14 C 1S -0.23982 0.06010 -0.00920 -0.00425 0.02888 30 1PX -0.15014 -0.01462 0.08332 0.24106 0.00973 31 1PY -0.11879 0.34626 0.09851 0.04763 0.04816 32 1PZ -0.25303 -0.15540 0.15888 0.30673 0.14810 33 15 H 1S -0.18740 0.26314 0.05771 0.03530 0.03329 34 16 H 1S -0.24393 -0.14807 0.10467 0.23677 0.10565 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 -0.02285 0.06567 0.04693 0.02033 2 1PX 0.14258 0.28422 -0.25229 -0.04110 -0.14724 3 1PY 0.00357 0.18382 -0.02534 0.38726 0.00591 4 1PZ 0.20119 -0.27700 -0.20559 0.19841 -0.13742 5 2 C 1S -0.06371 -0.02335 -0.06548 0.04698 -0.02026 6 1PX -0.14302 0.28513 0.25003 -0.04346 0.14714 7 1PY 0.00455 -0.18558 -0.02547 -0.38700 0.00486 8 1PZ -0.20147 -0.27546 0.20775 0.19831 0.13776 9 3 H 1S -0.12676 -0.05343 0.27275 -0.22263 0.16183 10 4 H 1S 0.12714 -0.05541 -0.27245 -0.22237 -0.16205 11 5 C 1S 0.02238 -0.01007 -0.00107 0.00362 -0.00035 12 1PX 0.00006 -0.30265 0.12030 0.16865 -0.15847 13 1PY -0.00251 0.03486 0.00134 0.10821 0.00154 14 1PZ 0.04553 0.19049 0.26922 -0.04903 -0.37572 15 6 H 1S 0.03454 -0.02424 0.20556 -0.00873 -0.28234 16 7 H 1S -0.02486 -0.09233 -0.19954 -0.03145 0.27939 17 8 C 1S 0.05079 0.00678 -0.05271 0.00576 -0.01050 18 1PX -0.08618 0.31306 0.11280 -0.07503 0.10613 19 1PY 0.48486 -0.04711 0.01127 -0.32972 0.05649 20 1PZ 0.11782 -0.22529 0.29542 -0.03756 0.23672 21 9 H 1S 0.18686 -0.09050 0.20073 -0.15866 0.18442 22 10 H 1S -0.34729 0.08471 -0.05406 0.26972 -0.06242 23 11 C 1S -0.02231 -0.01003 0.00113 0.00354 0.00034 24 1PX -0.00047 -0.30384 -0.11803 0.16804 0.15862 25 1PY -0.00454 -0.03348 0.00235 -0.10904 0.00041 26 1PZ -0.04544 0.18865 -0.27053 -0.04943 0.37574 27 12 H 1S 0.02412 -0.09106 0.20012 -0.03120 -0.27940 28 13 H 1S -0.03539 -0.02574 -0.20536 -0.00895 0.28241 29 14 C 1S -0.05069 0.00725 0.05265 0.00572 0.01051 30 1PX 0.08873 0.31269 -0.11489 -0.07330 -0.10598 31 1PY 0.48453 0.04545 0.01155 0.33012 0.05739 32 1PZ -0.11739 -0.22740 -0.29389 -0.03718 -0.23682 33 15 H 1S 0.34740 0.08504 0.05353 0.26970 0.06275 34 16 H 1S -0.18651 -0.09200 -0.20015 -0.15835 -0.18466 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.00032 -0.00637 0.00422 0.01678 -0.05368 2 1PX 0.21440 0.33695 -0.22805 -0.34429 0.30364 3 1PY 0.03514 0.02011 -0.04670 -0.00850 0.00207 4 1PZ -0.26084 -0.29083 0.20828 0.29317 -0.29854 5 2 C 1S -0.00063 -0.00638 0.00429 -0.01678 0.05368 6 1PX -0.19870 0.34636 -0.22977 0.34288 -0.30374 7 1PY 0.03536 -0.02358 0.04800 -0.01008 0.00374 8 1PZ 0.24731 -0.30228 0.20984 -0.29182 0.29857 9 3 H 1S 0.05386 0.00548 0.03355 -0.01086 0.00103 10 4 H 1S -0.05355 0.00783 0.03352 0.01111 -0.00101 11 5 C 1S -0.02726 -0.07447 -0.04555 0.06989 0.05840 12 1PX -0.20711 0.48242 0.21586 -0.48673 -0.34845 13 1PY 0.02548 0.09829 0.04185 -0.06896 -0.05543 14 1PZ 0.10477 -0.18825 -0.09154 0.19677 0.14644 15 6 H 1S -0.05239 -0.00895 -0.04841 -0.04318 0.00076 16 7 H 1S -0.07614 -0.02179 -0.04260 -0.03137 -0.00195 17 8 C 1S 0.05846 0.04313 0.08129 -0.01797 -0.04915 18 1PX 0.46911 0.02483 0.48011 0.03177 -0.34800 19 1PY 0.15967 0.03461 0.14346 -0.00605 -0.09722 20 1PZ -0.26363 0.04847 -0.28381 -0.02247 0.17994 21 9 H 1S 0.00883 0.09686 -0.01176 -0.07276 0.01730 22 10 H 1S -0.04150 -0.00784 -0.00707 -0.00183 -0.02128 23 11 C 1S 0.02387 -0.07571 -0.04514 -0.07030 -0.05854 24 1PX 0.22861 0.47202 0.21231 0.48764 0.34847 25 1PY 0.01989 -0.10160 -0.04243 -0.07159 -0.05716 26 1PZ -0.11310 -0.18328 -0.09013 -0.19728 -0.14650 27 12 H 1S 0.07517 -0.02521 -0.04289 0.03118 0.00193 28 13 H 1S 0.05192 -0.01123 -0.04868 0.04291 -0.00083 29 14 C 1S -0.05654 0.04580 0.08127 0.01846 0.04933 30 1PX -0.46658 0.04563 0.47944 -0.02871 0.34790 31 1PY 0.16029 -0.04194 -0.14586 -0.00680 -0.09915 32 1PZ 0.26524 0.03655 -0.28361 0.02062 -0.17999 33 15 H 1S 0.04109 -0.00961 -0.00712 0.00188 0.02127 34 16 H 1S -0.00438 0.09719 -0.01225 0.07274 -0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.14346 0.07195 -0.00631 0.02411 -0.24150 2 1PX -0.05554 0.29651 -0.00674 0.00115 -0.07160 3 1PY 0.56934 -0.06324 -0.03693 -0.01748 0.15097 4 1PZ -0.04730 0.29514 0.00629 0.00464 -0.06947 5 2 C 1S -0.14336 0.07234 0.00617 0.02409 -0.24249 6 1PX 0.05877 0.29687 0.00651 0.00120 -0.07301 7 1PY 0.56912 0.06130 -0.03709 0.01699 -0.15044 8 1PZ 0.04741 0.29523 -0.00637 0.00452 -0.06993 9 3 H 1S 0.11087 0.31076 -0.01448 -0.02086 0.16606 10 4 H 1S -0.11068 0.31074 0.01454 -0.02069 0.16615 11 5 C 1S 0.01090 0.00311 0.20539 -0.02378 0.01628 12 1PX -0.00017 -0.01143 -0.06553 -0.17251 -0.00058 13 1PY 0.02358 -0.00178 0.62746 0.02553 -0.01601 14 1PZ 0.00050 -0.00454 0.02858 -0.39900 -0.04769 15 6 H 1S 0.00905 0.00540 0.16299 0.41329 0.02800 16 7 H 1S 0.00326 -0.00747 0.16870 -0.36464 -0.06331 17 8 C 1S 0.03952 -0.14397 -0.02909 -0.01889 0.14513 18 1PX -0.12934 0.22004 0.00102 0.00912 -0.10799 19 1PY 0.22617 -0.08986 0.00203 -0.03997 0.40414 20 1PZ -0.02689 0.31175 -0.00547 -0.01826 0.08022 21 9 H 1S -0.07528 -0.20579 0.01942 0.03869 -0.28624 22 10 H 1S 0.24689 0.04544 0.02660 -0.02803 0.29831 23 11 C 1S -0.01086 0.00309 -0.20494 -0.02610 0.01617 24 1PX 0.00029 -0.01142 0.07074 -0.17183 -0.00040 25 1PY 0.02359 0.00195 0.62750 -0.01710 0.01642 26 1PZ -0.00048 -0.00452 -0.02347 -0.39960 -0.04772 27 12 H 1S -0.00330 -0.00748 -0.16462 -0.36678 -0.06343 28 13 H 1S -0.00909 0.00533 -0.16793 0.41155 0.02792 29 14 C 1S -0.03960 -0.14406 0.02933 -0.01846 0.14568 30 1PX 0.13069 0.22047 -0.00110 0.00926 -0.11067 31 1PY 0.22567 0.08866 0.00183 0.04000 -0.40383 32 1PZ 0.02714 0.31200 0.00561 -0.01835 0.07959 33 15 H 1S -0.24694 0.04570 -0.02656 -0.02844 0.29807 34 16 H 1S 0.07513 -0.20596 -0.01972 0.03857 -0.28593 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35252 -0.34038 -0.00664 -0.07377 -0.15173 2 1PX 0.24876 0.13154 -0.05814 0.04260 -0.07931 3 1PY -0.03198 -0.05556 0.03309 0.00461 -0.28404 4 1PZ 0.17410 0.15575 -0.08036 0.07042 -0.10146 5 2 C 1S -0.35201 0.34008 -0.00586 0.07382 0.15109 6 1PX -0.24854 -0.13174 -0.05845 -0.04253 0.07797 7 1PY -0.03040 -0.05509 -0.03324 0.00489 -0.28489 8 1PZ -0.17372 -0.15560 -0.08066 -0.07040 0.10180 9 3 H 1S -0.04828 0.39997 -0.05147 0.11426 -0.10985 10 4 H 1S 0.04823 -0.39958 -0.05210 -0.11430 0.11069 11 5 C 1S -0.00714 0.08899 0.09906 -0.47066 -0.02689 12 1PX -0.01917 0.03854 0.02228 -0.13196 0.00487 13 1PY -0.00757 0.02372 -0.06812 -0.03078 -0.04023 14 1PZ 0.00289 0.01457 -0.01950 -0.06238 0.02914 15 6 H 1S 0.00302 -0.07167 -0.07824 0.40761 -0.02317 16 7 H 1S 0.00454 -0.03593 -0.10343 0.25289 0.01896 17 8 C 1S -0.21356 0.16662 0.39958 -0.00851 -0.18673 18 1PX 0.23216 0.01966 0.04560 0.01075 -0.05011 19 1PY -0.03983 0.11590 -0.14252 0.01541 0.36994 20 1PZ 0.34131 0.15096 0.14480 -0.01123 0.00749 21 9 H 1S -0.20113 -0.31389 -0.32126 -0.00291 0.02497 22 10 H 1S 0.14814 0.00164 -0.38420 0.00033 0.43437 23 11 C 1S 0.00710 -0.08907 0.09939 0.47089 0.02672 24 1PX 0.01921 -0.03846 0.02270 0.13195 -0.00506 25 1PY -0.00771 0.02388 0.06774 -0.03134 -0.04030 26 1PZ -0.00262 -0.01448 -0.01965 0.06229 -0.02909 27 12 H 1S -0.00425 0.03604 -0.10365 -0.25315 -0.01874 28 13 H 1S -0.00321 0.07171 -0.07823 -0.40783 0.02326 29 14 C 1S 0.21321 -0.16704 0.39971 0.00810 0.18647 30 1PX -0.23191 -0.01916 0.04620 -0.01077 0.05162 31 1PY -0.03765 0.11575 0.14288 0.01533 0.36959 32 1PZ -0.34141 -0.15143 0.14478 0.01111 -0.00807 33 15 H 1S -0.14892 -0.00120 -0.38471 0.00006 -0.43413 34 16 H 1S 0.20166 0.31441 -0.32109 0.00323 -0.02439 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29800 -0.01245 0.01768 -0.06274 2 1PX 0.06872 -0.01089 -0.03828 0.19818 3 1PY 0.24357 -0.02382 -0.01457 0.05156 4 1PZ 0.12818 -0.01438 -0.02827 0.26128 5 2 C 1S -0.29839 0.01282 0.01758 0.06278 6 1PX 0.06742 0.00974 -0.03880 -0.19777 7 1PY -0.24332 -0.02356 0.01545 0.05258 8 1PZ 0.12823 0.01363 -0.02908 -0.26124 9 3 H 1S 0.39635 -0.01157 -0.05098 0.28376 10 4 H 1S 0.39641 0.01031 -0.05182 -0.28373 11 5 C 1S -0.04523 0.10291 -0.36067 0.06500 12 1PX -0.00370 -0.16474 -0.04941 -0.01039 13 1PY 0.03332 0.00943 0.27305 -0.01634 14 1PZ 0.00750 -0.45060 0.05343 0.00105 15 6 H 1S 0.04097 0.27546 0.32800 -0.05615 16 7 H 1S 0.04580 -0.42152 0.37985 -0.05695 17 8 C 1S 0.09256 0.00261 0.10148 -0.31186 18 1PX -0.12705 -0.00398 0.04631 -0.02386 19 1PY -0.14329 0.02449 0.01085 -0.08962 20 1PZ -0.22879 0.01114 0.05671 -0.17366 21 9 H 1S 0.17213 -0.01768 -0.12797 0.38460 22 10 H 1S -0.19960 0.02345 -0.06184 0.10429 23 11 C 1S -0.04508 -0.11225 -0.35765 -0.06457 24 1PX -0.00387 0.16325 -0.05507 0.01037 25 1PY -0.03322 0.00114 -0.27274 -0.01606 26 1PZ 0.00744 0.45165 0.04155 -0.00113 27 12 H 1S 0.04561 0.43104 0.36855 0.05650 28 13 H 1S 0.04084 -0.26664 0.33472 0.05573 29 14 C 1S 0.09227 0.00022 0.10194 0.31148 30 1PX -0.12625 0.00530 0.04616 0.02318 31 1PY 0.14317 0.02423 -0.01177 -0.08964 32 1PZ -0.22860 -0.00971 0.05724 0.17354 33 15 H 1S -0.19877 -0.02524 -0.06140 -0.10409 34 16 H 1S 0.17186 0.01428 -0.12886 -0.38417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05286 1.00966 3 1PY -0.02885 0.02688 0.99294 4 1PZ -0.03461 0.00533 0.02304 1.05064 5 2 C 1S 0.28490 -0.01531 0.48762 0.03086 1.10057 6 1PX -0.01785 0.36974 -0.01628 -0.24247 -0.05271 7 1PY -0.48752 0.01089 -0.64803 -0.01580 0.02913 8 1PZ 0.03093 -0.24235 0.01725 0.31147 -0.03460 9 3 H 1S 0.56720 -0.42658 -0.37900 -0.56404 -0.01954 10 4 H 1S -0.01954 0.00762 -0.01996 -0.01001 0.56720 11 5 C 1S -0.00181 -0.02101 -0.00423 0.02367 -0.00625 12 1PX 0.00221 -0.00764 0.00052 0.01316 0.01329 13 1PY 0.00067 0.02390 0.00592 -0.02099 0.00009 14 1PZ 0.00572 -0.00274 -0.00784 0.00324 -0.00548 15 6 H 1S 0.00800 -0.03163 -0.00785 0.03351 0.00204 16 7 H 1S 0.00072 -0.02820 -0.00421 0.02075 0.00161 17 8 C 1S 0.29855 0.36345 -0.23979 0.25179 -0.00277 18 1PX -0.33338 0.19801 0.30588 -0.62740 0.00238 19 1PY 0.25695 0.34341 -0.06818 0.12932 -0.01312 20 1PZ -0.27033 -0.51627 0.18207 0.07710 -0.00891 21 9 H 1S 0.00167 -0.02990 0.00615 0.00067 -0.01653 22 10 H 1S -0.01343 -0.01602 0.00256 -0.00267 0.04892 23 11 C 1S -0.00624 -0.03934 -0.00569 0.02949 -0.00181 24 1PX 0.01330 0.21600 0.02259 -0.17240 0.00222 25 1PY -0.00015 -0.02984 -0.00575 0.02503 -0.00069 26 1PZ -0.00548 -0.08623 -0.01085 0.06736 0.00571 27 12 H 1S 0.00161 0.00247 -0.00099 -0.00103 0.00072 28 13 H 1S 0.00203 0.00866 0.00209 -0.00719 0.00803 29 14 C 1S -0.00276 0.00707 -0.00750 -0.01580 0.29851 30 1PX 0.00245 0.00223 0.02569 0.02077 -0.33468 31 1PY 0.01310 -0.01871 0.01551 0.00108 -0.25526 32 1PZ -0.00890 0.01477 0.00065 -0.01487 -0.27034 33 15 H 1S 0.04892 -0.00289 0.06705 0.00969 -0.01343 34 16 H 1S -0.01652 0.03877 -0.01718 -0.03439 0.00167 6 7 8 9 10 6 1PX 1.00945 7 1PY -0.02698 0.99323 8 1PZ 0.00514 -0.02304 1.05074 9 3 H 1S 0.00770 0.01993 -0.01000 0.86250 10 4 H 1S -0.42448 0.38113 -0.56418 -0.01510 0.86249 11 5 C 1S -0.03930 0.00589 0.02947 0.00420 0.00346 12 1PX 0.21630 -0.02382 -0.17269 -0.02529 -0.00329 13 1PY 0.02878 -0.00581 -0.02421 -0.00136 -0.00006 14 1PZ -0.08631 0.01133 0.06745 0.00860 0.00160 15 6 H 1S 0.00863 -0.00214 -0.00718 0.00015 0.00247 16 7 H 1S 0.00248 0.00098 -0.00104 0.00670 0.00308 17 8 C 1S 0.00711 0.00746 -0.01580 -0.01270 0.03982 18 1PX 0.00219 -0.02561 0.02080 0.01419 -0.05905 19 1PY 0.01881 0.01554 -0.00120 -0.00705 0.02683 20 1PZ 0.01477 -0.00073 -0.01490 0.02010 -0.01999 21 9 H 1S 0.03885 0.01698 -0.03439 0.07759 0.00759 22 10 H 1S -0.00327 -0.06704 0.00973 -0.01991 -0.01274 23 11 C 1S -0.02102 0.00435 0.02368 0.00346 0.00421 24 1PX -0.00773 -0.00044 0.01327 -0.00329 -0.02530 25 1PY -0.02386 0.00605 0.02093 0.00007 0.00148 26 1PZ -0.00270 0.00785 0.00323 0.00160 0.00860 27 12 H 1S -0.02827 0.00437 0.02083 0.00308 0.00669 28 13 H 1S -0.03158 0.00805 0.03353 0.00247 0.00014 29 14 C 1S 0.36476 0.23789 0.25169 0.03982 -0.01270 30 1PX 0.19471 -0.30736 -0.62794 -0.05917 0.01421 31 1PY -0.34484 -0.06486 -0.12611 -0.02654 0.00698 32 1PZ -0.51703 -0.17941 0.07683 -0.02002 0.02011 33 15 H 1S -0.01606 -0.00247 -0.00265 -0.01274 -0.01991 34 16 H 1S -0.02995 -0.00599 0.00069 0.00759 0.07757 11 12 13 14 15 11 5 C 1S 1.11902 12 1PX 0.01098 1.02281 13 1PY -0.05840 -0.00966 1.02280 14 1PZ -0.00610 0.03905 0.00802 1.11571 15 6 H 1S 0.55475 0.38276 -0.39983 0.59502 0.86255 16 7 H 1S 0.55446 -0.14553 -0.39589 -0.69522 -0.01059 17 8 C 1S 0.01367 -0.13445 -0.01907 0.04799 -0.00043 18 1PX 0.10897 -0.40021 -0.08480 0.17391 0.02491 19 1PY 0.04792 -0.14803 -0.01675 0.05752 0.00033 20 1PZ -0.06667 0.22218 0.04938 -0.09435 -0.01255 21 9 H 1S 0.00532 -0.02227 0.00140 0.01239 0.00612 22 10 H 1S -0.00498 0.00257 -0.00106 -0.00026 0.00682 23 11 C 1S 0.30557 -0.07279 0.49448 0.03051 -0.00972 24 1PX -0.07513 0.66171 0.04856 -0.22471 0.01903 25 1PY -0.49417 -0.05499 -0.64641 0.02032 0.01498 26 1PZ 0.03004 -0.22477 -0.01986 0.19353 -0.01894 27 12 H 1S -0.00745 0.01683 -0.01206 0.00263 0.07691 28 13 H 1S -0.00970 0.01900 -0.01504 -0.01898 -0.02605 29 14 C 1S -0.00427 0.03247 0.00084 -0.01398 0.00897 30 1PX 0.00869 0.00856 -0.02249 -0.00301 0.03436 31 1PY 0.00406 -0.00735 0.01026 0.00282 -0.01426 32 1PZ -0.01253 0.01823 0.01451 -0.00981 -0.02080 33 15 H 1S 0.00904 0.00550 0.01366 -0.00215 -0.00197 34 16 H 1S -0.00851 0.05389 0.00721 -0.01926 0.00584 16 17 18 19 20 16 7 H 1S 0.85614 17 8 C 1S 0.00667 1.12397 18 1PX 0.01389 0.03111 0.98527 19 1PY 0.00268 -0.03057 0.00321 1.08813 20 1PZ -0.01079 0.03544 0.02449 0.04787 1.07117 21 9 H 1S 0.00104 0.55217 0.24788 0.30599 0.70755 22 10 H 1S 0.00619 0.55288 0.07074 -0.80691 -0.10556 23 11 C 1S -0.00744 -0.00428 0.00868 -0.00410 -0.01256 24 1PX 0.01684 0.03244 0.00877 0.00741 0.01812 25 1PY 0.01199 -0.00099 0.02249 0.01009 -0.01460 26 1PZ 0.00267 -0.01398 -0.00307 -0.00282 -0.00978 27 12 H 1S -0.02616 0.00882 0.03347 0.01334 -0.01845 28 13 H 1S 0.07692 0.00896 0.03441 0.01408 -0.02080 29 14 C 1S 0.00881 -0.03375 -0.04148 -0.02936 0.01853 30 1PX 0.03333 -0.04128 -0.22928 -0.07157 0.12793 31 1PY -0.01348 0.02955 0.07289 0.02695 -0.04494 32 1PZ -0.01839 0.01848 0.12801 0.04423 -0.11512 33 15 H 1S -0.00232 0.01343 0.01325 0.00993 -0.00218 34 16 H 1S 0.00253 0.00452 0.00091 0.01640 0.00241 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S -0.00851 0.00903 1.11900 24 1PX 0.05378 0.00537 0.01126 1.02288 25 1PY -0.00747 -0.01366 0.05835 0.00965 1.02271 26 1PZ -0.01922 -0.00214 -0.00604 0.03897 -0.00828 27 12 H 1S 0.00253 -0.00233 0.55444 -0.14321 0.39714 28 13 H 1S 0.00585 -0.00197 0.55472 0.38487 0.39737 29 14 C 1S 0.00452 0.01342 0.01376 -0.13456 0.01977 30 1PX 0.00081 0.01319 0.10897 -0.39924 0.08674 31 1PY -0.01641 -0.00999 -0.04856 0.15005 -0.01791 32 1PZ 0.00243 -0.00218 -0.06673 0.22181 -0.05044 33 15 H 1S 0.00060 0.00219 -0.00498 0.00256 0.00106 34 16 H 1S 0.04884 0.00059 0.00531 -0.02224 -0.00129 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69499 0.85614 28 13 H 1S 0.59534 -0.01059 0.86255 29 14 C 1S 0.04806 0.00667 -0.00045 1.12398 30 1PX 0.17364 0.01391 0.02488 0.03126 0.98511 31 1PY -0.05838 -0.00275 -0.00046 0.03041 -0.00265 32 1PZ -0.09421 -0.01082 -0.01252 0.03544 0.02427 33 15 H 1S -0.00024 0.00619 0.00680 0.55286 0.07479 34 16 H 1S 0.01235 0.00105 0.00609 0.55216 0.24589 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04799 1.07115 33 15 H 1S 0.80655 -0.10564 0.86535 34 16 H 1S -0.30708 0.70778 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00966 3 1PY 0.00000 0.00000 0.99294 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 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 1.00945 7 1PY 0.00000 0.99323 8 1PZ 0.00000 0.00000 1.05074 9 3 H 1S 0.00000 0.00000 0.00000 0.86250 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 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 1.11902 12 1PX 0.00000 1.02281 13 1PY 0.00000 0.00000 1.02280 14 1PZ 0.00000 0.00000 0.00000 1.11571 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 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 0.85614 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 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 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98511 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86535 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00966 3 1PY 0.99294 4 1PZ 1.05064 5 2 C 1S 1.10057 6 1PX 1.00945 7 1PY 0.99323 8 1PZ 1.05074 9 3 H 1S 0.86250 10 4 H 1S 0.86249 11 5 C 1S 1.11902 12 1PX 1.02281 13 1PY 1.02280 14 1PZ 1.11571 15 6 H 1S 0.86255 16 7 H 1S 0.85614 17 8 C 1S 1.12397 18 1PX 0.98527 19 1PY 1.08813 20 1PZ 1.07117 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11900 24 1PX 1.02288 25 1PY 1.02271 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.12398 30 1PX 0.98511 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86535 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153993 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862502 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280339 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 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 0.856142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856137 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.268363 0.000000 0.000000 15 H 0.000000 0.000000 0.865347 0.000000 16 H 0.000000 0.000000 0.000000 0.850801 Mulliken charges: 1 1 C -0.153805 2 C -0.153993 3 H 0.137498 4 H 0.137509 5 C -0.280339 6 H 0.137453 7 H 0.143858 8 C -0.268542 9 H 0.149218 10 H 0.134670 11 C -0.280330 12 H 0.143863 13 H 0.137448 14 C -0.268363 15 H 0.134653 16 H 0.149199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016484 5 C 0.000973 8 C 0.015347 11 C 0.000982 14 C 0.015489 APT charges: 1 1 C -0.194089 2 C -0.194633 3 H 0.154254 4 H 0.154299 5 C -0.303711 6 H 0.150702 7 H 0.135690 8 C -0.219971 9 H 0.122246 10 H 0.154933 11 C -0.303814 12 H 0.135730 13 H 0.150703 14 C -0.219570 15 H 0.154942 16 H 0.122212 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039835 2 C -0.040334 5 C -0.017318 8 C 0.057208 11 C -0.017381 14 C 0.057584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468443691D+02 E-N=-2.461436309122D+02 KE=-2.102705533979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952670 -0.971433 3 O -0.926215 -0.941259 4 O -0.805965 -0.818325 5 O -0.751848 -0.777570 6 O -0.656492 -0.680201 7 O -0.619264 -0.613090 8 O -0.588263 -0.586493 9 O -0.530479 -0.499584 10 O -0.512343 -0.489804 11 O -0.501747 -0.505151 12 O -0.462277 -0.453810 13 O -0.461052 -0.480593 14 O -0.440229 -0.447717 15 O -0.429251 -0.457703 16 O -0.327550 -0.360856 17 O -0.325333 -0.354731 18 V 0.017317 -0.260070 19 V 0.030665 -0.254563 20 V 0.098259 -0.218326 21 V 0.184946 -0.168040 22 V 0.193655 -0.188134 23 V 0.209694 -0.151708 24 V 0.210098 -0.237060 25 V 0.216291 -0.211601 26 V 0.218225 -0.178895 27 V 0.224917 -0.243700 28 V 0.229011 -0.244548 29 V 0.234953 -0.245861 30 V 0.238251 -0.189013 31 V 0.239727 -0.207084 32 V 0.244455 -0.201749 33 V 0.244615 -0.228601 34 V 0.249276 -0.209643 Total kinetic energy from orbitals=-2.102705533979D+01 Exact polarizability: 62.761 0.014 67.156 6.717 -0.020 33.557 Approx polarizability: 52.478 0.018 60.150 7.645 -0.020 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5789 -3.1435 -1.2221 -0.1379 -0.0060 2.3284 Low frequencies --- 4.7423 145.0796 200.5354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141100 4.9017159 3.6315614 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5789 145.0795 200.5354 Red. masses -- 6.8313 2.0455 4.7253 Frc consts -- 3.6216 0.0254 0.1120 IR Inten -- 15.7331 0.5779 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 2 6 0.03 0.11 0.04 0.01 0.02 0.05 -0.12 0.08 0.06 3 1 0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 4 1 0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 0.04 0.12 5 6 0.31 0.14 -0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 6 1 -0.19 -0.05 0.08 0.02 0.28 0.37 0.09 -0.09 0.12 7 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 8 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 0.24 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 -0.06 0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 11 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 0.01 -0.21 -0.09 12 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 -0.17 -0.30 -0.09 13 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 14 6 -0.33 0.09 0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 15 1 -0.10 0.06 0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 16 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 4 5 6 A A A Frequencies -- 272.3270 355.0680 406.8714 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 3 1 -0.33 0.04 0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 4 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 5 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 6 1 0.03 0.01 0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 1 0.20 0.00 0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 8 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 9 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 10 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 11 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 13 1 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 14 6 0.03 0.07 -0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 15 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 16 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.4877 592.4189 661.9959 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5594 3.2315 5.9906 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 2 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 3 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 4 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 5 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 6 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 7 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 14 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 16 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9456 796.7930 863.1585 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7812 0.0024 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 3 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 4 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 5 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 6 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 7 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 8 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 13 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 14 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 16 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0011 924.2181 927.0471 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8814 26.7904 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 2 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 3 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 4 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 5 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 6 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 7 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.02 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 14 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 16 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6928 973.5429 1035.6151 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4548 2.0756 0.7630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 2 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 3 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 4 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 5 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 6 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 7 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 8 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 14 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 15 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8407 1092.2764 1092.7021 Red. masses -- 1.4826 1.2192 1.3244 Frc consts -- 0.9591 0.8570 0.9317 IR Inten -- 10.1514 105.5419 7.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 2 6 0.01 -0.06 0.07 -0.01 0.02 -0.02 0.01 -0.01 -0.01 3 1 -0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 4 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.06 -0.03 5 6 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.07 0.01 -0.01 6 1 0.13 0.01 -0.08 0.36 0.09 -0.18 -0.18 -0.07 0.09 7 1 0.20 0.04 -0.05 0.43 0.08 -0.12 -0.25 0.01 0.04 8 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.02 9 1 0.15 -0.31 0.10 0.39 0.08 -0.14 -0.23 -0.12 0.12 10 1 -0.39 0.05 -0.28 0.32 0.04 -0.17 -0.25 -0.02 0.06 11 6 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.10 0.01 0.02 12 1 -0.20 0.04 0.05 0.28 -0.08 -0.09 0.42 -0.03 -0.09 13 1 -0.13 0.02 0.08 0.24 -0.05 -0.12 0.33 -0.11 -0.17 14 6 0.01 0.10 -0.04 -0.04 0.01 0.04 -0.07 0.04 0.05 15 1 0.39 0.05 0.28 0.18 -0.03 -0.13 0.37 -0.04 -0.13 16 1 -0.15 -0.31 -0.10 0.25 -0.02 -0.08 0.39 -0.15 -0.17 22 23 24 A A A Frequencies -- 1132.4227 1176.4506 1247.8503 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 3 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 4 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 5 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 7 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 8 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 11 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 13 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 14 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 15 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 16 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0784 1306.1330 1324.1632 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3231 23.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 4 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 5 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 6 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 7 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 8 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 13 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 14 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2329 1388.7068 1443.9779 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1470 2.4655 4.7921 IR Inten -- 9.6776 15.5378 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 2 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 3 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 4 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 5 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 6 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 7 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 8 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 12 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 14 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 15 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.8839 1609.6961 2704.6816 Red. masses -- 8.9508 7.0483 1.0872 Frc consts -- 13.6000 10.7603 4.6859 IR Inten -- 1.6012 0.1675 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 2 6 -0.15 -0.35 -0.13 0.25 0.20 0.23 0.00 0.00 0.00 3 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 4 1 0.01 -0.02 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 5 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 6 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 0.24 -0.27 0.33 7 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 8 6 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 9 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 12 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 13 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 14 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 16 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7055 2711.7456 2735.8074 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4389 10.0205 86.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 4 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 6 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 7 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 16 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0785 2758.4333 2762.5906 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8938 90.7464 28.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 3 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 0.01 0.01 0.01 4 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 6 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 7 1 0.01 0.02 0.04 0.07 0.21 0.35 0.04 0.13 0.21 8 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 9 1 0.04 0.03 0.11 0.02 0.03 0.07 0.10 0.13 0.32 10 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 0.06 -0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 12 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 13 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.11 0.16 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 15 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 16 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7507 2771.6695 2774.1352 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0730 24.7917 140.9115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.29 0.42 0.04 0.03 0.05 0.04 0.03 0.05 4 1 0.33 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 5 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 6 1 -0.07 0.08 -0.11 -0.12 0.12 -0.18 0.21 -0.22 0.31 7 1 0.03 0.10 0.17 0.04 0.11 0.19 -0.07 -0.22 -0.37 8 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 0.03 -0.26 -0.03 11 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 15 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.25 0.03 16 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.18 ------------------- - 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 -- 410.24295 466.81187 734.95164 X 0.99964 0.00106 0.02686 Y -0.00106 1.00000 -0.00007 Z -0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39920 3.86610 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.53 391.82 510.86 585.40 (Kelvin) 672.61 852.36 952.46 1025.77 1146.41 1241.89 1292.02 1329.74 1333.81 1373.59 1400.71 1490.02 1507.61 1571.54 1572.15 1629.30 1692.65 1795.38 1867.64 1879.23 1905.17 1911.03 1998.04 2077.56 2310.51 2315.99 3891.43 3897.22 3901.59 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 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 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129031D-45 -45.889305 -105.664030 Total V=0 0.356992D+14 13.552658 31.206149 Vib (Bot) 0.328723D-58 -58.483170 -134.662475 Vib (Bot) 1 0.139959D+01 0.146002 0.336182 Vib (Bot) 2 0.994111D+00 -0.002565 -0.005906 Vib (Bot) 3 0.708823D+00 -0.149462 -0.344150 Vib (Bot) 4 0.517900D+00 -0.285754 -0.657973 Vib (Bot) 5 0.435851D+00 -0.360662 -0.830454 Vib (Bot) 6 0.361573D+00 -0.441804 -1.017292 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370365 Vib (V=0) 0.909481D+01 0.958794 2.207704 Vib (V=0) 1 0.198622D+01 0.298028 0.686236 Vib (V=0) 2 0.161277D+01 0.207572 0.477953 Vib (V=0) 3 0.136743D+01 0.135904 0.312931 Vib (V=0) 4 0.121988D+01 0.086315 0.198749 Vib (V=0) 5 0.116330D+01 0.065692 0.151260 Vib (V=0) 6 0.111704D+01 0.048068 0.110680 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011469 -0.000013590 -0.000001181 2 6 0.000024344 0.000034575 0.000016972 3 1 -0.000001359 -0.000000991 0.000001329 4 1 -0.000003521 0.000001531 0.000003367 5 6 -0.000002181 0.000019707 -0.000000614 6 1 0.000008634 0.000001988 -0.000001540 7 1 0.000002627 -0.000003570 -0.000001786 8 6 0.000000902 0.000003141 -0.000000432 9 1 -0.000012832 -0.000002123 0.000010992 10 1 -0.000000927 0.000000136 -0.000003685 11 6 0.000011602 -0.000028342 -0.000013982 12 1 0.000004594 -0.000000853 0.000000370 13 1 -0.000002029 0.000000845 -0.000002428 14 6 -0.000038454 -0.000010017 -0.000007736 15 1 0.000000721 -0.000002819 -0.000000307 16 1 -0.000003594 0.000000382 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038454 RMS 0.000011240 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 --- -0.36049 0.00161 0.00663 0.00705 0.01164 Eigenvalues --- 0.01176 0.02167 0.02176 0.02593 0.03065 Eigenvalues --- 0.03210 0.03336 0.03558 0.03803 0.05322 Eigenvalues --- 0.06014 0.06346 0.06538 0.08203 0.08959 Eigenvalues --- 0.10262 0.10924 0.12733 0.13480 0.14702 Eigenvalues --- 0.15198 0.18641 0.24282 0.25060 0.27769 Eigenvalues --- 0.35456 0.44659 0.46440 0.53905 0.56075 Eigenvalues --- 0.61754 0.63667 0.65413 0.92234 0.96554 Eigenvalues --- 1.22105 1.22457 Eigenvalue 1 is -3.60D-01 should be greater than 0.000000 Eigenvector: X8 X14 X5 X11 Y11 1 0.43480 0.43469 -0.43055 -0.43008 0.17676 Y5 Z11 Z5 Y1 Y2 1 -0.17459 0.16954 0.16941 0.13889 -0.13874 Angle between quadratic step and forces= 75.62 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000014 0.000000 -0.000003 0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.38507 0.00001 0.00000 0.00028 0.00028 -2.38479 Y1 -1.32758 -0.00001 0.00000 0.00023 0.00026 -1.32732 Z1 -0.53853 0.00000 0.00000 -0.00023 -0.00022 -0.53875 X2 -2.37806 0.00002 0.00000 -0.00011 -0.00010 -2.37816 Y2 1.33901 0.00003 0.00000 0.00029 0.00032 1.33933 Z2 -0.53877 0.00002 0.00000 0.00023 0.00024 -0.53853 X3 -3.49553 0.00000 0.00000 0.00057 0.00056 -3.49498 Y3 -2.30233 0.00000 0.00000 0.00033 0.00036 -2.30197 Z3 -1.97274 0.00000 0.00000 -0.00051 -0.00050 -1.97325 X4 -3.48308 0.00000 0.00000 -0.00041 -0.00040 -3.48347 Y4 2.31932 0.00000 0.00000 0.00037 0.00040 2.31972 Z4 -1.97338 0.00000 0.00000 0.00050 0.00051 -1.97287 X5 2.74914 0.00000 0.00000 0.00002 0.00001 2.74915 Y5 -1.31200 0.00002 0.00000 -0.00031 -0.00031 -1.31231 Z5 -0.48059 0.00000 0.00000 0.00034 0.00033 -0.48025 X6 3.74308 0.00001 0.00000 0.00030 0.00029 3.74337 Y6 -2.36608 0.00000 0.00000 0.00030 0.00029 -2.36579 Z6 0.96432 0.00000 0.00000 0.00063 0.00062 0.96494 X7 2.43665 0.00000 0.00000 0.00051 0.00050 2.43714 Y7 -2.35418 0.00000 0.00000 -0.00089 -0.00090 -2.35508 Z7 -2.21468 0.00000 0.00000 0.00056 0.00056 -2.21413 X8 -0.72432 0.00000 0.00000 0.00025 0.00024 -0.72408 Y8 -2.66347 0.00000 0.00000 0.00018 0.00020 -2.66327 Z8 0.96328 0.00000 0.00000 -0.00023 -0.00022 0.96306 X9 -0.12529 -0.00001 0.00000 -0.00066 -0.00066 -0.12595 Y9 -1.96550 0.00000 0.00000 -0.00021 -0.00020 -1.96569 Z9 2.79690 0.00001 0.00000 0.00026 0.00026 2.79716 X10 -0.51458 0.00000 0.00000 0.00039 0.00036 -0.51422 Y10 -4.68679 0.00000 0.00000 0.00022 0.00024 -4.68655 Z10 0.75778 0.00000 0.00000 -0.00059 -0.00059 0.75719 X11 2.75562 0.00001 0.00000 0.00002 0.00003 2.75565 Y11 1.29915 -0.00003 0.00000 -0.00039 -0.00039 1.29876 Z11 -0.47951 -0.00001 0.00000 -0.00052 -0.00052 -0.48004 X12 2.44930 0.00000 0.00000 -0.00048 -0.00047 2.44884 Y12 2.34420 0.00000 0.00000 -0.00085 -0.00085 2.34335 Z12 -2.21305 0.00000 0.00000 -0.00068 -0.00068 -2.21374 X13 3.75525 0.00000 0.00000 -0.00017 -0.00015 3.75510 Y13 2.34682 0.00000 0.00000 0.00023 0.00022 2.34704 Z13 0.96621 0.00000 0.00000 -0.00087 -0.00087 0.96533 X14 -0.71045 -0.00004 0.00000 -0.00039 -0.00037 -0.71082 Y14 2.66653 -0.00001 0.00000 0.00020 0.00022 2.66675 Z14 0.96310 -0.00001 0.00000 0.00040 0.00040 0.96350 X15 -0.49068 0.00000 0.00000 -0.00024 -0.00021 -0.49088 Y15 4.68880 0.00000 0.00000 0.00017 0.00019 4.68900 Z15 0.75740 0.00000 0.00000 0.00056 0.00056 0.75796 X16 -0.11624 0.00000 0.00000 0.00005 0.00007 -0.11616 Y16 1.96596 0.00000 0.00000 -0.00007 -0.00006 1.96590 Z16 2.79734 0.00000 0.00000 0.00013 0.00013 2.79748 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000896 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.144623D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H10|DY815|23-Feb-2018|0 ||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=ful l||Title Card Required||0,1|C,-1.262124,-0.702524,-0.284978|C,-1.25841 5,0.708571,-0.285106|H,-1.849756,-1.218341,-1.043931|H,-1.843164,1.227 332,-1.044268|C,1.45478,-0.694281,-0.254315|H,1.98075,-1.252077,0.5102 95|H,1.289417,-1.245779,-1.17196|C,-0.383294,-1.409449,0.509748|H,-0.0 663,-1.040096,1.480055|H,-0.272305,-2.480142,0.400998|C,1.458209,0.687 479,-0.253748|H,1.296115,1.240496,-1.171098|H,1.987191,1.241883,0.5112 95|C,-0.375954,1.411066,0.509651|H,-0.259655,2.481208,0.400799|H,-0.06 1509,1.040339,1.480291||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=2.255e-009|RMSF=1.124e-005|ZeroPoint=0.1292309|Thermal=0.135649 |Dipole=0.2091839,-0.0003402,0.0581058|DipoleDeriv=-0.2885621,-0.13934 23,0.0575213,0.0829072,-0.1163014,-0.0739855,-0.0757934,0.0398281,-0.1 774028,-0.2893888,0.1402201,0.0581759,-0.0818741,-0.1169602,0.0736203, -0.0762579,-0.0394836,-0.1775501,0.1844632,0.059008,0.0167142,0.073252 8,0.1117155,0.040594,0.0593586,0.0468063,0.1665825,0.1838583,-0.059404 4,0.0164558,-0.0736814,0.1124254,-0.040653,0.0592172,-0.0471012,0.1666 145,-0.3822844,0.1842225,-0.0487538,0.013195,-0.2248055,-0.0140208,0.0 699325,-0.0045475,-0.3040436,0.1903765,-0.022944,-0.0030279,-0.0559803 ,0.1312656,-0.0210578,0.0756748,-0.063335,0.1304645,0.1072082,0.006682 5,0.009519,-0.0301513,0.1317048,0.0397231,-0.0916715,0.0753672,0.16815 84,-0.017193,-0.0293514,-0.0366421,0.0144394,-0.3495758,-0.0159895,-0. 0228196,0.0227927,-0.2931453,0.1051125,-0.0222032,0.0131092,-0.0007272 ,0.0626725,0.029898,-0.0074629,-0.0754304,0.1989545,0.1011578,-0.02650 12,-0.0085501,0.0113247,0.2532723,-0.0263304,-0.0071288,0.0253215,0.11 03679,-0.3830842,-0.1832816,-0.048783,-0.0118185,-0.2242377,0.0141318, 0.0701509,0.0041716,-0.3041187,0.1074272,-0.0066349,0.0092448,0.030236 3,0.131713,-0.039748,-0.0918908,-0.0749142,0.1680502,0.1907336,0.02261 12,-0.0028747,0.0554827,0.1307979,0.0211048,0.0758468,0.0629913,0.1305 77,-0.0164895,0.0276691,-0.0365571,-0.016571,-0.3493179,0.0163543,-0.0 230617,-0.0225918,-0.2929019,0.1013502,0.027274,-0.0084467,-0.0104328, 0.253107,0.0262957,-0.0074025,-0.0253047,0.110368,0.1052104,0.0219717, 0.0129199,0.0004333,0.062548,-0.0299271,-0.006938,0.0754301,0.198878|P olar=62.7608184,0.0136737,67.156293,6.7165482,-0.0198921,33.5568487|Hy perPolar=-61.4530724,0.1075816,-7.5152084,-0.0018077,20.5967256,0.0333 188,12.0129591,-6.2913277,0.0011208,-1.6935424|PG=C01 [X(C6H10)]|NImag =1||0.39263313,-0.05004694,0.62468110,0.24422797,-0.02679010,0.3994338 7,-0.07192387,0.04592324,-0.01390692,0.39302969,-0.04707464,-0.2866760 7,-0.04695203,0.05124465,0.62413470,-0.01365703,0.04706758,-0.08020565 ,0.24426771,0.02541344,0.39942745,-0.09385484,-0.04224549,-0.06723776, 0.00091866,-0.01116561,-0.00464985,0.10215793,-0.04634085,-0.07457434, -0.06162853,-0.01643972,-0.03125689,-0.02174203,0.05430154,0.10338062, -0.06364026,-0.06540104,-0.12431844,-0.00444026,-0.00713937,0.00031228 ,0.09796542,0.07289506,0.14493095,0.00106249,0.01099993,-0.00453871,-0 .09336185,0.04231334,-0.06691984,-0.00018482,-0.00012625,0.00095788,0. 10154605,0.01626594,-0.03139761,0.02177544,0.04641608,-0.07501626,0.06 198531,0.00012336,-0.00072893,0.00022321,-0.05425978,0.10392698,-0.004 40476,0.00716529,0.00030642,-0.06329949,0.06574417,-0.12436496,0.00095 642,-0.00022805,-0.00000263,0.09758400,-0.07341551,0.14499268,-0.05097 961,0.07339157,-0.03101493,-0.03116973,-0.06248922,-0.02375899,-0.0023 2167,-0.00001757,0.00226569,-0.00165069,-0.00000860,0.00203356,0.12487 016,-0.03923813,0.08391324,-0.03553932,-0.02960230,-0.08192093,-0.0311 2389,-0.00280268,-0.00033662,0.00293361,-0.00296770,0.00054736,0.00218 907,-0.12747748,0.62131838,0.01382262,-0.02768724,0.01370819,0.0083813 0,0.02613094,0.01017576,0.00091399,-0.00002391,-0.00126954,0.00090608, -0.00012508,-0.00079751,0.12382780,0.04798418,0.37951479,0.00344085,-0 .00833329,0.00369375,0.00295407,0.00822238,0.00300057,0.00027870,-0.00 002899,-0.00042273,0.00024628,-0.00001715,-0.00029010,-0.06804828,0.06 241698,-0.07138721,0.08605866,0.00055346,-0.00088189,0.00044965,-0.000 11193,0.00100354,0.00019461,0.00004511,0.00001631,-0.00003032,0.000120 59,-0.00006892,0.00004471,0.04795935,-0.08088708,0.06536381,-0.0582095 6,0.11060937,-0.00149284,0.00271538,-0.00146135,-0.00028803,-0.0031749 8,-0.00090227,-0.00014937,-0.00000542,0.00014679,-0.00024977,0.0001065 1,-0.00004070,-0.06885252,0.06256145,-0.13000996,0.08102071,-0.0835265 3,0.14803670,0.00136013,-0.00735279,0.00450626,0.00283230,0.00741466,0 .00267672,0.00008926,0.00001401,-0.00014381,0.00020635,-0.00003456,-0. 00012897,-0.02860861,0.00051285,-0.02918708,0.00122085,-0.00307438,-0. 01248129,0.03666208,0.00075190,-0.00071091,0.00040001,-0.00008538,0.00 090432,0.00028021,0.00001766,0.00007191,0.00002751,0.00012642,-0.00005 912,0.00002976,-0.01159220,-0.07976422,-0.07964506,0.00196580,0.006027 93,0.00667686,0.01702549,0.10966734,-0.00068887,0.00390656,-0.00182365 ,-0.00206823,-0.00350266,-0.00165045,-0.00010944,0.00007003,0.00026622 ,0.00001483,-0.00007642,0.00029265,-0.03192886,-0.08787276,-0.17135451 ,-0.00821114,-0.00588125,-0.01959194,0.03030183,0.09970124,0.20014099, -0.17008163,0.01286871,-0.10893396,0.03726505,0.12856854,0.03290956,-0 .01129552,0.00688953,-0.02732454,0.00550318,-0.00055904,-0.00446238,0. 10500735,0.12175025,-0.04179313,-0.02633226,-0.00135451,0.00451327,-0. 01845195,-0.00145573,0.01319055,0.19085250,0.14047890,-0.16630393,0.12 116846,0.02002150,-0.04822700,0.02047013,-0.00338780,0.00645850,-0.001 48203,-0.00043922,-0.00303752,0.00013555,0.01117216,-0.00478688,-0.004 15036,-0.00124336,0.00058188,0.00034248,-0.00121523,0.00061387,0.00076 231,-0.15978000,0.51242427,-0.15782379,0.10582600,-0.20246362,-0.00133 841,0.02942984,0.00715049,-0.02487251,0.00889899,-0.02072778,-0.001551 27,-0.00036670,0.00154743,-0.00334574,-0.00254150,-0.00898435,-0.00064 339,0.00023594,0.00111881,0.00855059,-0.00010536,-0.00641041,0.2252618 2,-0.06237489,0.45627719,-0.01571878,0.01218392,-0.02997764,-0.0056716 3,-0.01010101,-0.00273464,0.00189373,0.00131273,-0.00403255,-0.0004095 2,-0.00011515,0.00037480,-0.01579157,-0.01174226,0.01168221,-0.0006479 6,0.00003179,0.00075292,0.00052357,0.00003600,-0.00035084,-0.02943089, -0.01843975,-0.04431244,0.05581973,0.00383157,0.01158411,0.00997910,-0 .00147105,-0.00383848,-0.00019927,0.00208753,-0.00070191,-0.00032165,0 .00009963,0.00003962,-0.00005740,-0.00401596,-0.00206692,0.00263316,0. 00033618,0.00037960,0.00000584,0.00010363,-0.00001213,-0.00018333,-0.0 1345810,-0.05726832,-0.05594217,0.01717867,0.06412859,-0.01411010,-0.0 0772656,-0.02166377,0.00249624,0.00681617,0.00081706,-0.00271496,0.000 56761,0.00060745,0.00001646,-0.00006641,-0.00011785,0.01505873,0.00922 201,-0.01102777,0.00036844,-0.00025136,0.00050080,-0.00036431,-0.00019 560,-0.00011550,-0.06185656,-0.05851440,-0.18544162,0.06643054,0.06238 025,0.22279310,-0.00311986,0.02514658,-0.00343393,0.00128898,0.0002189 3,-0.00553643,-0.00158298,0.00028419,0.00116113,-0.00000935,0.00054716 ,0.00014029,-0.00394727,-0.00730303,0.00098660,-0.00071796,-0.00074034 ,0.00015156,-0.00024286,-0.00058720,0.00030401,-0.03605050,0.01696546, 0.00254097,0.00538297,-0.00558015,-0.00339411,0.03925059,0.01248619,-0 .02701610,0.00670389,0.00218960,-0.00088315,-0.00008237,-0.00003524,0. 00045874,0.00072761,-0.00004217,-0.00019074,0.00010766,-0.00380960,-0. 00477073,0.00109971,-0.00060196,0.00003459,-0.00020119,-0.00026017,0.0 0003407,0.00055111,0.01993835,-0.22054367,-0.01978010,-0.00012870,-0.0 1310539,-0.00812592,-0.02945260,0.26553373,-0.00654128,0.01785764,0.00 120541,-0.00260260,0.00118837,0.00167096,0.00070623,0.00082846,-0.0006 9827,0.00005423,0.00016421,-0.00013255,0.00177794,0.00358389,-0.000059 60,-0.00004094,0.00008034,0.00003717,0.00054389,0.00058212,-0.00011565 ,0.00177586,-0.02173872,-0.03787857,-0.00161004,-0.02072080,-0.0039020 1,0.00604191,0.01873388,0.04035204,-0.03070466,0.06229139,-0.02362718, -0.05121899,-0.07277923,-0.03087208,-0.00163340,0.00002030,0.00202005, -0.00231477,0.00002901,0.00225690,-0.10991772,-0.08015989,0.01520827,0 .00873705,0.01552376,-0.00608807,0.01151408,-0.00524972,-0.00408387,0. 07074323,-0.00623237,0.00326217,-0.00729028,-0.00267630,0.00456680,-0. 00168667,-0.00029690,0.00089249,0.12602229,0.02932653,-0.08236448,0.03 123750,0.03993044,0.08408197,0.03570086,0.00297369,0.00053041,-0.00219 632,0.00281816,-0.00035272,-0.00295030,0.07872330,-0.37926163,-0.03120 339,-0.00420282,-0.03288505,0.01450089,-0.01321956,-0.03286933,-0.0075 9081,-0.11023618,-0.00826890,0.00202393,0.00888188,0.00234314,-0.00563 082,0.00150769,0.00028191,-0.00109271,0.13000704,0.62002521,0.00826582 ,-0.02622062,0.01019483,0.01398962,0.02767108,0.01373559,0.00090756,0. 00012030,-0.00079815,0.00091790,0.00001856,-0.00127399,0.01539837,0.03 086309,-0.07616843,-0.00660434,0.02323306,0.00098592,-0.00300076,-0.02 724861,-0.00109159,-0.02796157,0.00305380,-0.00079510,0.00338343,0.001 35033,-0.00230364,0.00076560,0.00010012,-0.00051916,0.12364196,-0.0484 1747,0.37947553,0.00279905,-0.00743450,0.00268094,0.00139929,0.0073520 2,0.00450839,0.00020576,0.00003313,-0.00012951,0.00009020,-0.00001446, -0.00014475,0.01160453,0.01301324,-0.00285711,0.00392626,0.00043783,-0 .00198896,-0.00262868,-0.00048479,0.00133242,-0.00943987,-0.00019346,- 0.00001552,0.00085080,0.00017851,-0.00047190,0.00018325,-0.00000941,-0 .00012320,-0.02849728,-0.00082139,-0.02871431,0.03647887,0.00007544,0. 00094190,-0.00029407,-0.00076298,-0.00074537,-0.00042240,-0.00012769,- 0.00005860,-0.00002905,-0.00001786,0.00007217,-0.00002682,0.00501611,- 0.03299350,0.02724209,-0.00053565,-0.00299681,0.00032372,0.00049509,-0 .00041802,0.00002781,0.00120713,-0.00040716,-0.00004088,-0.00007632,-0 .00004691,0.00007822,-0.00012035,-0.00003852,0.00011452,0.01130623,-0. 07993255,0.07985749,-0.01662533,0.10997875,-0.00204881,0.00351554,-0.0 0165054,-0.00071469,-0.00390548,-0.00182461,0.00001512,0.00007617,0.00 029201,-0.00011013,-0.00006943,0.00026649,-0.00403560,0.00758607,-0.00 106469,-0.00125858,-0.00011538,0.00049901,0.00133147,-0.00003573,0.000 57503,0.00392719,0.00005742,0.00023180,-0.00040035,-0.00008131,0.00019 147,0.00002848,0.00003629,-0.00004405,-0.03141942,0.08810693,-0.171244 85,0.02969115,-0.09992087,0.20001791,0.00290991,-0.00822594,0.00299675 ,0.00348017,0.00830814,0.00369154,0.00024537,0.00001548,-0.00028977,0. 00027908,0.00002747,-0.00042319,0.00866485,0.00398769,-0.00671566,-0.0 0249624,-0.00028835,0.00151488,0.00392843,0.00050168,-0.00125957,-0.00 956075,-0.00000398,-0.00017298,0.00080252,0.00014994,-0.00047765,0.000 15580,-0.00003897,-0.00009197,-0.06863053,-0.06241927,-0.07177304,0.00 122669,-0.00193204,-0.00817405,0.08669238,0.00010126,0.00104272,-0.000 20965,-0.00057363,-0.00092063,-0.00046804,-0.00012189,-0.00006818,-0.0 0004297,-0.00004649,0.00001639,0.00003255,-0.01573255,-0.03280064,-0.0 2322803,0.00029840,-0.00038964,-0.00033730,-0.00047125,-0.00299749,0.0 0011898,0.00121150,-0.00042926,-0.00003925,-0.00014476,-0.00009434,0.0 0005462,-0.00013536,-0.00002385,0.00011421,-0.04796936,-0.08020090,-0. 06493705,0.00310807,0.00602194,0.00594282,0.05826676,0.10986424,-0.000 27254,0.00317491,-0.00090238,-0.00150572,-0.00270777,-0.00146095,-0.00 025004,-0.00010502,-0.00004044,-0.00014959,0.00000630,0.00014708,-0.00 617011,-0.01449939,0.00095339,0.00151714,0.00032879,0.00046626,-0.0019 9191,-0.00031654,0.00049986,0.00402939,-0.00001802,-0.00026673,-0.0002 2444,0.00000622,0.00030830,-0.00017106,-0.00001855,0.00017278,-0.06921 557,-0.06214912,-0.13010205,-0.01251022,-0.00659181,-0.01959493,0.0815 0161,0.08306208,0.14815984,0.03651146,-0.12904415,0.03283528,-0.170718 48,-0.01271776,-0.10943312,0.00550460,0.00051278,-0.00446154,-0.011293 87,-0.00680028,-0.02732110,0.07129971,0.10995567,-0.02792325,-0.009581 16,-0.00116815,0.00403384,-0.00943813,-0.00116116,0.00392782,-0.110211 46,0.00204776,-0.00618875,0.01037188,0.00366080,-0.00636104,0.00113662 ,0.00031537,-0.00074826,0.10452405,-0.12240745,-0.04189246,-0.01848308 ,0.00154748,0.01321439,-0.02633707,0.00149269,0.00450902,0.19212501,-0 .02045333,-0.04746375,-0.02062713,-0.14038841,-0.16548423,-0.12056085, 0.00039369,-0.00304236,-0.00011080,0.00347672,0.00647384,0.00161988,0. 00584647,-0.00886245,-0.00291957,0.00005050,-0.00042461,-0.00000209,0. 00023698,-0.00040249,-0.00007823,-0.00153804,-0.00862678,-0.00305405,0 .00053391,-0.00249026,0.00053693,-0.00085117,0.00029140,0.00029669,-0. 01172811,-0.00413651,0.00436292,0.00130523,0.00060433,-0.00082496,0.00 137780,0.00057076,-0.00036361,0.16137025,0.51073994,-0.00148573,-0.029 40682,0.00715378,-0.15828044,-0.10497353,-0.20241084,-0.00154991,0.000 37518,0.00154812,-0.02491794,-0.00877424,-0.02073049,0.00325756,-0.002 04535,-0.00079853,-0.00017242,0.00003992,-0.00026639,-0.00001633,0.000 04040,0.00023135,-0.00617159,0.00308407,-0.00291864,0.00042371,0.00198 159,-0.00045119,0.00023620,0.00018438,0.00001341,-0.00333432,0.0025543 6,-0.00899784,0.00856535,0.00006836,-0.00641911,-0.00065447,-0.0002324 5,0.00112099,0.22539882,0.06117736,0.45633412,0.00127347,-0.00022293,- 0.00553730,-0.00331840,-0.02527451,-0.00347038,-0.00001238,-0.00054786 ,0.00013994,-0.00158449,-0.00027316,0.00115701,-0.00169989,-0.00150830 ,0.00076624,0.00015768,0.00013490,-0.00017150,0.00018501,0.00011929,0. 00002816,0.00114810,0.00084626,0.00023548,0.00003872,0.00008305,0.0001 5722,-0.00007832,-0.00018313,0.00002130,-0.00391712,0.00732757,0.00099 133,-0.00023856,0.00058993,0.00030269,-0.00071058,0.00074374,0.0001516 5,-0.03621392,-0.01787907,0.00263666,0.03956141,-0.00219923,-0.0008748 7,0.00011218,-0.01260279,-0.02682091,-0.00668265,0.00004114,-0.0001883 2,-0.00010849,0.00004610,0.00045959,-0.00073384,0.00030930,0.00029173, -0.00010511,0.00003754,-0.00002480,0.00001949,0.00000826,-0.00003909,- 0.00003625,-0.00032357,0.00028879,-0.00018555,0.00007123,0.00012553,0. 00023360,0.00018246,-0.00018918,-0.00019770,0.00382280,-0.00484144,-0. 00111059,0.00026287,0.00002981,-0.00055308,0.00060494,0.00002758,0.000 20060,-0.02086216,-0.22034141,0.01978527,0.03056921,0.26522296,-0.0026 0578,-0.00117948,0.00166970,-0.00662478,-0.01781741,0.00120980,0.00005 340,-0.00016477,-0.00013223,0.00070127,-0.00083267,-0.00069711,0.00090 141,0.00109369,-0.00051916,-0.00009304,-0.00011406,0.00017304,-0.00012 445,-0.00011392,-0.00004403,-0.00075435,-0.00029200,0.00001302,-0.0000 5680,-0.00020455,-0.00015299,0.00002227,0.00019763,0.00005143,0.001772 34,-0.00360453,-0.00006225,0.00054160,-0.00058548,-0.00011617,-0.00004 227,-0.00007923,0.00003745,0.00187192,0.02174432,-0.03788452,0.0059363 9,-0.01877974,0.04036525,-0.00561267,0.01011428,-0.00273655,-0.0157907 4,-0.01205418,-0.03002605,-0.00040895,0.00011742,0.00037466,0.00187518 ,-0.00132671,-0.00402845,-0.00731904,-0.00884310,0.00337232,0.00080354 ,0.00014019,-0.00022480,0.00084984,0.00007182,-0.00040007,0.01034919,- 0.00059784,0.00041459,-0.00072641,-0.00050867,0.00065740,0.00003861,-0 .00007039,-0.00005620,-0.01573673,0.01181861,0.01168888,0.00052447,-0. 00003906,-0.00035013,-0.00064996,-0.00002691,0.00075242,-0.02918237,0. 01824747,-0.04393433,0.00541033,0.00003163,-0.00149976,0.05557257,0.00 148094,-0.00390014,0.00021398,-0.00368566,0.01166508,-0.00983029,-0.00 009738,0.00003963,0.00005578,-0.00210120,-0.00068398,0.00034260,0.0027 2522,0.00238080,-0.00136607,-0.00015511,-0.00009426,-0.00000479,-0.000 18339,-0.00004648,0.00008334,-0.00372766,-0.00246687,-0.00198263,0.000 51762,0.00102449,0.00062100,-0.00008242,0.00012638,0.00020485,0.004092 28,-0.00215022,-0.00269682,-0.00010730,-0.00001124,0.00018526,-0.00033 140,0.00038162,-0.00000932,0.01325549,-0.05740446,0.05614057,0.0054750 9,-0.01312653,0.02073295,-0.01707438,0.06426648,0.00245828,-0.00682390 ,0.00081836,-0.01406234,0.00778608,-0.02167849,0.00001629,0.00006634,- 0.00011758,-0.00271481,-0.00055350,0.00060380,0.00458720,0.00560706,-0 .00229844,-0.00047813,-0.00005225,0.00030799,-0.00047076,-0.00007563,0 .00019130,-0.00635485,-0.00050419,-0.00045125,0.00065392,-0.00062471,- 0.00004232,0.00015532,-0.00023477,-0.00015263,0.01502100,-0.00929092,- 0.01103517,-0.00036330,0.00019749,-0.00011510,0.00036844,0.00024907,0. 00050143,-0.06146687,0.05880359,-0.18552357,-0.00334606,0.00814247,-0. 00391050,0.06599787,-0.06269171,0.22290165||-0.00001147,0.00001359,0.0 0000118,-0.00002434,-0.00003458,-0.00001697,0.00000136,0.00000099,-0.0 0000133,0.00000352,-0.00000153,-0.00000337,0.00000218,-0.00001971,0.00 000061,-0.00000863,-0.00000199,0.00000154,-0.00000263,0.00000357,0.000 00179,-0.00000090,-0.00000314,0.00000043,0.00001283,0.00000212,-0.0000 1099,0.00000093,-0.00000014,0.00000368,-0.00001160,0.00002834,0.000013 98,-0.00000459,0.00000085,-0.00000037,0.00000203,-0.00000085,0.0000024 3,0.00003845,0.00001002,0.00000774,-0.00000072,0.00000282,0.00000031,0 .00000359,-0.00000038,-0.00000066|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON 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 Fri Feb 23 12:52:18 2018.