Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3332. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_ts_freq .chk Default route: MaxDisk=10GB ----------------------------- # freq ram1 geom=connectivity ----------------------------- 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=1,25=1,41=700000,71=2,116=1,140=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- JS_endo_ts_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84523 0.69779 1.4362 C 0.84551 -0.69946 1.43549 C 1.30343 -1.3574 0.29617 C 2.4021 -0.76101 -0.51556 C 2.40159 0.76196 -0.51511 C 1.30308 1.35715 0.29773 C -1.46695 -1.13952 -0.24351 C -0.27729 -0.70423 -1.02656 C -0.27722 0.70421 -1.02645 C -1.46663 1.13974 -0.24336 O -2.15471 0.00018 0.21832 O -1.94887 2.21975 0.05794 O -1.94927 -2.21942 0.05808 H 1.15248 2.44412 0.19283 H 1.15361 -2.4444 0.19029 H 2.35258 1.14528 -1.56894 H 3.37606 1.13014 -0.08728 H 2.35413 -1.14376 -1.56961 H 3.37639 -1.12872 -0.08692 H 0.34789 -1.25571 2.24441 H 0.34771 1.25305 2.24586 H 0.14306 1.34919 -1.80222 H 0.14177 -1.34868 -1.80347 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 0.845231 0.697795 1.436200 2 6 0 0.845514 -0.699459 1.435492 3 6 0 1.303432 -1.357400 0.296170 4 6 0 2.402099 -0.761014 -0.515564 5 6 0 2.401594 0.761962 -0.515106 6 6 0 1.303076 1.357148 0.297726 7 6 0 -1.466954 -1.139516 -0.243512 8 6 0 -0.277290 -0.704235 -1.026555 9 6 0 -0.277215 0.704210 -1.026451 10 6 0 -1.466628 1.139738 -0.243357 11 8 0 -2.154711 0.000180 0.218322 12 8 0 -1.948873 2.219755 0.057944 13 8 0 -1.949269 -2.219421 0.058082 14 1 0 1.152478 2.444123 0.192834 15 1 0 1.153611 -2.444396 0.190288 16 1 0 2.352582 1.145278 -1.568937 17 1 0 3.376057 1.130139 -0.087285 18 1 0 2.354134 -1.143760 -1.569607 19 1 0 3.376389 -1.128724 -0.086924 20 1 0 0.347889 -1.255711 2.244411 21 1 0 0.347710 1.253049 2.245863 22 1 0 0.143060 1.349190 -1.802217 23 1 0 0.141769 -1.348679 -1.803472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 2.394460 1.393065 0.000000 4 C 2.891599 2.496671 1.490523 0.000000 5 C 2.496793 2.891707 2.521076 1.522977 0.000000 6 C 1.393016 2.394475 2.714548 2.521092 1.490531 7 C 3.397549 2.891403 2.830859 3.897031 4.319148 8 C 3.048098 2.705991 2.162153 2.728271 3.096406 9 C 2.706395 3.048274 2.915134 3.096226 2.727788 10 C 2.891525 3.398115 3.768291 4.319029 3.896114 11 O 3.312030 3.312453 3.715889 4.677876 4.677407 12 O 3.467415 4.269432 4.840482 5.305173 4.623863 13 O 4.268324 3.466750 3.373400 4.624979 5.305393 14 H 2.165646 3.394192 3.805922 3.512305 2.211590 15 H 3.394225 2.165702 1.102370 2.211498 3.512232 16 H 3.391637 3.834176 3.292831 2.178531 1.122450 17 H 2.985466 3.474181 3.260470 2.169903 1.126128 18 H 3.834448 3.391749 2.151916 1.122409 2.178532 19 H 3.473159 2.984518 2.120426 1.126136 2.169852 20 H 2.171806 1.100634 2.172336 3.475912 3.987937 21 H 1.100631 2.171818 3.395460 3.987786 3.475996 22 H 3.377085 3.895275 3.615981 3.348387 2.665045 23 H 3.895945 3.377519 2.399590 2.667050 3.349852 6 7 8 9 10 6 C 0.000000 7 C 3.768200 0.000000 8 C 2.915575 1.489271 0.000000 9 C 2.162659 2.329763 1.408445 0.000000 10 C 2.830424 2.279254 2.329842 1.489169 0.000000 11 O 3.715368 1.408973 2.360218 2.360107 1.408971 12 O 3.372945 3.407025 3.538368 2.503443 1.220565 13 O 4.840147 1.220566 2.503546 3.538304 3.407016 14 H 1.102359 4.460301 3.666511 2.560855 2.958277 15 H 3.805998 2.959435 2.560536 3.666257 4.460911 16 H 2.151926 4.643909 3.260537 2.721152 4.042717 17 H 2.120617 5.350747 4.194533 3.796031 4.845210 18 H 3.293357 4.044658 2.722587 3.260983 4.644516 19 H 3.259776 4.845885 3.796375 4.194184 5.350253 20 H 3.395438 3.081706 3.375529 3.864011 3.901236 21 H 2.172280 3.900558 3.863975 3.376358 3.082350 22 H 2.399054 3.348934 2.234927 1.092906 2.250558 23 H 3.617343 2.250603 1.092940 2.234651 3.348600 11 12 13 14 15 11 O 0.000000 12 O 2.234861 0.000000 13 O 2.234839 4.439175 0.000000 14 H 4.112300 3.112381 5.602467 0.000000 15 H 4.113603 5.603323 3.113834 4.888520 0.000000 16 H 4.982091 4.722686 5.698624 2.496215 4.173507 17 H 5.653282 5.437209 6.292836 2.597946 4.218248 18 H 4.983470 5.698950 4.725008 4.174096 2.496025 19 H 5.653376 6.292194 5.438132 4.217733 2.597803 20 H 3.456198 4.704744 3.314469 4.306402 2.506308 21 H 3.455823 3.315992 4.703248 2.506239 4.306502 22 H 3.343973 2.931598 4.535806 2.489585 4.402565 23 H 3.343783 4.535347 2.931896 4.403649 2.489879 16 17 18 19 20 16 H 0.000000 17 H 1.800840 0.000000 18 H 2.289038 2.900383 0.000000 19 H 2.900970 2.258863 1.800994 0.000000 20 H 4.932055 4.505429 4.310949 3.824011 0.000000 21 H 4.310896 3.824862 4.932366 4.504179 2.508760 22 H 2.231141 3.666231 3.340323 4.420034 4.816914 23 H 3.341037 4.421591 2.234110 3.668472 4.054193 21 22 23 21 H 0.000000 22 H 4.054389 0.000000 23 H 4.817521 2.697870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.845231 0.697795 1.436200 2 6 0 0.845514 -0.699459 1.435492 3 6 0 1.303432 -1.357400 0.296170 4 6 0 2.402099 -0.761014 -0.515564 5 6 0 2.401594 0.761962 -0.515106 6 6 0 1.303076 1.357148 0.297726 7 6 0 -1.466954 -1.139516 -0.243512 8 6 0 -0.277290 -0.704235 -1.026555 9 6 0 -0.277215 0.704210 -1.026451 10 6 0 -1.466628 1.139738 -0.243357 11 8 0 -2.154711 0.000180 0.218322 12 8 0 -1.948873 2.219755 0.057944 13 8 0 -1.949269 -2.219421 0.058082 14 1 0 1.152478 2.444123 0.192834 15 1 0 1.153611 -2.444396 0.190288 16 1 0 2.352582 1.145278 -1.568937 17 1 0 3.376057 1.130139 -0.087285 18 1 0 2.354134 -1.143760 -1.569607 19 1 0 3.376389 -1.128724 -0.086924 20 1 0 0.347889 -1.255711 2.244411 21 1 0 0.347710 1.253049 2.245863 22 1 0 0.143060 1.349190 -1.802217 23 1 0 0.141769 -1.348679 -1.803472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578350 0.8582711 0.6510379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6354569367 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515046472968E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.37D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55278 -1.45884 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140029 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083442 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678890 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206727 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.207064 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678853 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258676 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265294 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265256 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861248 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900632 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909865 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900628 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847272 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847272 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826704 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826743 Mulliken charges: 1 1 C -0.150407 2 C -0.150353 3 C -0.083425 4 C -0.140041 5 C -0.140029 6 C -0.083442 7 C 0.321110 8 C -0.206727 9 C -0.207064 10 C 0.321147 11 O -0.258676 12 O -0.265294 13 O -0.265256 14 H 0.138752 15 H 0.138721 16 H 0.090101 17 H 0.099368 18 H 0.090135 19 H 0.099372 20 H 0.152728 21 H 0.152728 22 H 0.173296 23 H 0.173257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002321 2 C 0.002375 3 C 0.055296 4 C 0.049466 5 C 0.049440 6 C 0.055310 7 C 0.321110 8 C -0.033470 9 C -0.033768 10 C 0.321147 11 O -0.258676 12 O -0.265294 13 O -0.265256 APT charges: 1 1 C -0.189139 2 C -0.189004 3 C -0.066723 4 C -0.041911 5 C -0.041893 6 C -0.066322 7 C 1.114705 8 C -0.150113 9 C -0.151236 10 C 1.115127 11 O -0.809685 12 O -0.711053 13 O -0.710904 14 H 0.098184 15 H 0.098218 16 H 0.036087 17 H 0.050498 18 H 0.036124 19 H 0.050480 20 H 0.147456 21 H 0.147442 22 H 0.116888 23 H 0.116773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041697 2 C -0.041548 3 C 0.031494 4 C 0.044694 5 C 0.044691 6 C 0.031862 7 C 1.114705 8 C -0.033340 9 C -0.034348 10 C 1.115127 11 O -0.809685 12 O -0.711053 13 O -0.710904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8563 Y= -0.0010 Z= -1.9286 Tot= 6.1657 N-N= 4.686354569367D+02 E-N=-8.394739891907D+02 KE=-4.711733784458D+01 Exact polarizability: 98.576 -0.005 121.591 0.835 -0.005 82.625 Approx polarizability: 66.315 -0.008 116.029 0.797 -0.008 72.226 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 --- -806.1569 -2.3457 -2.1748 -0.4015 -0.0104 0.3660 Low frequencies --- 1.5124 62.4505 111.7518 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5150532 23.5784609 8.9841158 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 -- -806.1569 62.4504 111.7518 Red. masses -- 6.7025 4.3335 6.8017 Frc consts -- 2.5664 0.0100 0.0500 IR Inten -- 71.5682 1.5350 3.4357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 8 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 11 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 12 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 13 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 14 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 15 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 16 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 17 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 18 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 19 1 0.05 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 20 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.37 0.00 0.17 21 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.18 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6081 166.3906 187.9935 Red. masses -- 7.1849 15.5207 2.2224 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2327 0.9937 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.02 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 5 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 6 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.03 7 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 8 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 11 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 13 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 14 1 -0.23 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 15 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 16 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 17 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 18 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 19 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 21 1 -0.14 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.6898 241.4929 340.3423 Red. masses -- 4.0722 3.2264 3.0418 Frc consts -- 0.1179 0.1109 0.2076 IR Inten -- 4.6941 0.6139 0.4207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 8 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 10 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 11 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 12 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 13 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 14 1 0.14 0.01 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 15 1 0.13 0.00 -0.12 0.16 -0.08 0.20 -0.21 0.06 -0.15 16 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 17 1 0.15 0.01 0.22 -0.08 -0.13 0.35 -0.03 0.00 0.34 18 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 19 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 20 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.15 21 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.01 0.14 22 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 23 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2655 447.5791 492.3664 Red. masses -- 10.8587 7.7068 2.1129 Frc consts -- 0.9844 0.9096 0.3018 IR Inten -- 18.4966 0.2210 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 2 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 3 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 6 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 7 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 8 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 9 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 10 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 11 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 12 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 14 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 15 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 16 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 17 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 18 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 19 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 20 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 21 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 22 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 23 1 0.20 0.01 -0.11 0.09 -0.19 0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6147 583.1776 600.5774 Red. masses -- 6.4146 5.5381 5.4326 Frc consts -- 1.1417 1.1097 1.1545 IR Inten -- 11.8638 0.8233 0.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 2 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 4 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 5 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 6 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 7 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 8 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 11 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 12 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 13 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 14 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 15 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 16 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 17 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 18 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 19 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 0.16 -0.13 -0.28 20 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 21 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 22 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 23 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8485 698.3273 732.2745 Red. masses -- 7.2704 12.1327 5.8986 Frc consts -- 1.9682 3.4860 1.8636 IR Inten -- 6.6333 1.3941 5.9402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 4 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 6 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 7 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 8 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 9 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 10 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 11 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 13 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 14 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 15 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 16 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 17 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 18 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 21 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 22 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 23 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3633 800.3260 801.8118 Red. masses -- 6.3597 1.2579 1.1392 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2986 0.8416 62.6678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 5 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 7 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 9 6 0.01 0.27 -0.23 -0.01 0.02 -0.02 0.01 -0.01 0.03 10 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 15 1 -0.13 0.05 -0.13 0.06 -0.05 0.03 -0.39 0.08 -0.27 16 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 17 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.11 18 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 19 1 0.04 -0.01 -0.06 0.12 -0.24 -0.34 0.03 -0.07 -0.11 20 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 -0.40 0.06 -0.22 21 1 0.04 -0.03 0.00 0.12 -0.02 0.06 -0.40 -0.06 -0.22 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 22 23 24 A A A Frequencies -- 879.6744 895.7854 973.9799 Red. masses -- 1.5254 1.1395 1.5946 Frc consts -- 0.6955 0.5387 0.8913 IR Inten -- 1.6655 15.7559 0.1941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 2 6 -0.01 0.05 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 3 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 4 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 5 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 6 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 7 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 8 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 9 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 10 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 15 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.31 0.01 0.14 16 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 17 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 18 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 19 1 -0.15 0.02 0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 20 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 21 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.21 -0.05 -0.21 22 1 -0.02 0.06 -0.01 -0.35 -0.09 -0.31 0.30 0.15 0.31 23 1 0.01 0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7347 982.8728 995.1436 Red. masses -- 1.3123 1.4259 1.9011 Frc consts -- 0.7437 0.8116 1.1093 IR Inten -- 1.7853 6.1677 0.0627 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.11 -0.02 -0.06 -0.04 0.06 0.08 2 6 0.05 0.00 0.00 0.11 -0.02 0.06 0.04 0.06 -0.08 3 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 -0.12 0.00 4 6 -0.01 0.03 0.03 -0.02 0.00 0.00 0.00 0.04 0.08 5 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 0.04 -0.08 6 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 -0.12 0.00 7 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 8 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 -0.01 0.04 9 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 10 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.38 0.05 0.23 -0.19 -0.03 -0.14 0.26 -0.06 0.14 15 1 0.38 -0.05 0.23 0.20 -0.03 0.15 -0.26 -0.06 -0.14 16 1 -0.05 -0.18 -0.03 -0.02 -0.03 -0.01 0.24 0.06 -0.08 17 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 -0.11 0.13 0.14 18 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 -0.24 0.06 0.08 19 1 -0.07 -0.16 -0.01 -0.04 -0.02 0.06 0.11 0.13 -0.14 20 1 -0.18 0.00 -0.14 -0.49 0.03 -0.26 0.10 0.08 -0.02 21 1 -0.20 -0.01 -0.15 0.49 0.03 0.26 -0.10 0.08 0.02 22 1 0.24 0.18 0.26 0.22 0.12 0.22 0.33 0.15 0.31 23 1 0.25 -0.18 0.27 -0.21 0.11 -0.21 -0.33 0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7215 1060.3851 1071.3038 Red. masses -- 2.1775 1.6514 1.9859 Frc consts -- 1.4381 1.0941 1.3429 IR Inten -- 1.7717 2.3095 7.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 -0.01 0.04 -0.02 0.00 0.00 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 4 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.02 0.00 0.04 5 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 6 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 7 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 8 6 -0.03 0.02 0.05 -0.04 0.02 -0.01 0.06 -0.03 -0.09 9 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 10 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 11 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 12 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 13 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 14 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.07 -0.04 -0.03 -0.04 15 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 16 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 17 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 18 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 19 1 -0.07 0.17 0.08 0.11 -0.08 -0.20 0.09 0.01 -0.15 20 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 -0.03 0.02 -0.02 21 1 0.08 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 22 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 23 1 -0.05 0.19 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0749 1099.5301 1099.6982 Red. masses -- 1.5948 2.3382 1.7816 Frc consts -- 1.1248 1.6655 1.2694 IR Inten -- 5.1945 7.8089 13.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.08 -0.03 4 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 0.10 0.01 -0.01 5 6 -0.03 -0.03 0.02 0.01 0.02 0.00 -0.11 0.01 0.02 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 7 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 8 6 0.10 -0.02 -0.06 -0.13 -0.01 0.10 -0.03 0.02 -0.01 9 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.05 0.02 0.00 10 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.02 0.00 11 8 -0.03 0.00 0.02 0.16 0.00 -0.10 -0.01 -0.06 0.01 12 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 13 8 -0.02 -0.05 0.02 0.04 0.07 -0.02 0.00 0.01 0.00 14 1 -0.03 -0.03 -0.16 -0.04 -0.01 0.04 -0.04 -0.11 -0.16 15 1 -0.03 0.03 -0.16 -0.03 -0.01 0.07 0.05 -0.11 0.16 16 1 -0.06 0.05 0.05 -0.01 0.05 0.01 -0.08 0.25 0.10 17 1 0.05 -0.19 -0.01 -0.03 0.04 0.05 -0.23 0.18 0.22 18 1 -0.06 -0.05 0.05 0.00 -0.01 0.00 0.08 0.25 -0.10 19 1 0.05 0.19 -0.01 0.01 -0.02 0.02 0.23 0.18 -0.23 20 1 0.02 -0.03 -0.01 -0.01 0.04 0.02 -0.14 0.34 0.19 21 1 0.02 0.03 -0.01 0.01 0.01 -0.01 0.14 0.34 -0.19 22 1 -0.27 0.55 0.16 -0.43 0.41 0.27 0.01 -0.14 -0.16 23 1 -0.27 -0.55 0.16 -0.42 -0.43 0.29 0.04 -0.10 0.13 34 35 36 A A A Frequencies -- 1165.4411 1170.7373 1182.0115 Red. masses -- 1.2129 1.1503 1.2222 Frc consts -- 0.9706 0.9290 1.0061 IR Inten -- 1.6781 1.5721 0.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.00 0.01 0.00 -0.01 0.02 0.04 2 6 -0.02 -0.03 0.04 0.00 0.01 0.00 -0.01 -0.02 0.04 3 6 0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 -0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 0.02 -0.02 5 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 -0.02 -0.02 6 6 0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 0.04 -0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.03 -0.19 -0.09 0.00 0.12 0.28 0.05 -0.34 15 1 0.05 -0.03 -0.19 0.09 0.00 -0.12 0.28 -0.05 -0.34 16 1 0.26 -0.35 -0.19 -0.05 0.41 0.09 0.00 0.11 0.03 17 1 -0.22 0.36 0.16 0.16 -0.51 -0.07 0.12 -0.14 -0.11 18 1 0.26 0.35 -0.18 0.05 0.41 -0.09 0.00 -0.11 0.03 19 1 -0.22 -0.36 0.16 -0.16 -0.51 0.07 0.12 0.14 -0.11 20 1 -0.03 -0.01 0.05 -0.01 0.05 0.02 -0.13 0.38 0.25 21 1 -0.03 0.01 0.05 0.01 0.05 -0.02 -0.13 -0.38 0.25 22 1 -0.12 0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 23 1 -0.12 -0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5368 1204.0859 1208.8690 Red. masses -- 1.4136 1.1516 3.0525 Frc consts -- 1.2024 0.9837 2.6282 IR Inten -- 1.1198 33.6996 233.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 5 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 6 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 8 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 10 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 11 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 15 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 16 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 17 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 18 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 19 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 20 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 21 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 22 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 23 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4098 1306.5681 1335.6707 Red. masses -- 1.1165 2.8470 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6974 10.9524 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 2 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 6 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 7 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 8 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 14 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 15 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 16 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 17 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 18 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 19 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 20 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 21 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 22 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 23 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4178 1391.4607 1403.8379 Red. masses -- 1.1131 8.0542 1.4337 Frc consts -- 1.2697 9.1879 1.6647 IR Inten -- 2.6329 207.5876 10.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 5 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 6 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 7 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 8 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 11 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 15 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 16 1 0.43 0.24 0.08 -0.16 -0.06 -0.02 0.48 0.12 0.03 17 1 0.07 0.25 -0.41 -0.02 -0.09 0.14 0.11 0.17 -0.42 18 1 -0.44 0.24 -0.09 -0.15 0.05 -0.01 0.48 -0.11 0.03 19 1 -0.07 0.25 0.41 -0.02 0.08 0.13 0.11 -0.17 -0.41 20 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 21 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 22 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2206 1441.4103 1480.1497 Red. masses -- 2.1005 2.3168 5.6618 Frc consts -- 2.4542 2.8361 7.3083 IR Inten -- 1.5198 3.1203 98.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 3 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 4 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 5 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 6 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 15 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 16 1 0.21 0.38 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 17 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 18 1 0.21 -0.37 0.16 -0.26 -0.36 0.10 0.08 0.10 -0.05 19 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 21 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 23 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 49 50 51 A A A Frequencies -- 1544.9431 1672.5441 1695.4106 Red. masses -- 4.5389 9.5419 8.4351 Frc consts -- 6.3831 15.7268 14.2853 IR Inten -- 2.7992 13.5383 18.2302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 3 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 4 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 5 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 6 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.14 -0.34 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 0.00 0.00 9 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 15 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 16 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 17 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 18 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 19 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 20 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 21 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 22 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 23 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3700 2175.7956 2985.4819 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1673 35.9184 5.7039 IR Inten -- 616.7787 199.7195 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 8 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9978 3078.3625 3079.2607 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8245 5.8569 5.8770 IR Inten -- 11.2942 6.3126 2.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.14 0.36 0.04 -0.21 0.59 -0.03 0.17 -0.49 17 1 0.51 0.20 0.21 -0.37 -0.13 -0.18 0.33 0.12 0.16 18 1 0.00 0.14 0.36 0.03 0.18 0.51 0.04 0.20 0.58 19 1 0.51 -0.20 0.21 -0.31 0.11 -0.15 -0.38 0.13 -0.19 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4721 3165.4411 3179.5109 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6479 10.5524 46.0494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 2 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 3 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.66 -0.07 -0.10 0.69 -0.07 0.02 -0.16 0.02 15 1 0.10 0.70 0.07 -0.09 -0.65 -0.07 -0.02 -0.16 -0.02 16 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 -0.08 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 21 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.34 -0.51 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8812 3220.2326 3227.0487 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6020 6.6722 IR Inten -- 73.8629 52.8409 86.2702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 21 1 0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 0.02 22 1 0.01 0.02 -0.02 -0.27 -0.41 0.49 0.28 0.42 -0.51 23 1 0.01 -0.02 -0.02 0.28 -0.42 -0.51 0.27 -0.41 -0.49 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.799692102.763612772.09860 X 0.99984 0.00002 -0.01764 Y -0.00002 1.00000 0.00000 Z 0.01764 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04119 0.03124 Rotational constants (GHZ): 1.25783 0.85827 0.65104 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.2 (Joules/Mol) 116.08800 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.79 163.46 239.40 270.48 (Kelvin) 318.96 347.45 489.68 564.38 643.97 708.40 790.77 839.06 864.10 975.27 1004.74 1053.58 1112.70 1151.49 1153.63 1265.65 1288.83 1401.34 1411.06 1414.13 1431.79 1523.26 1525.66 1541.37 1574.13 1581.98 1582.22 1676.81 1684.43 1700.65 1728.74 1732.41 1739.29 1784.67 1879.86 1921.73 2001.94 2002.00 2019.81 2026.11 2073.87 2129.60 2222.83 2406.41 2439.31 3020.52 3130.48 4295.44 4327.83 4429.07 4430.36 4552.96 4554.36 4574.60 4589.52 4633.19 4643.00 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.561 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340315D-68 -68.468119 -157.653671 Total V=0 0.421572D+17 16.624872 38.280183 Vib (Bot) 0.351984D-82 -82.453477 -189.856146 Vib (Bot) 1 0.330571D+01 0.519264 1.195650 Vib (Bot) 2 0.183205D+01 0.262938 0.605436 Vib (Bot) 3 0.180139D+01 0.255607 0.588557 Vib (Bot) 4 0.121257D+01 0.083708 0.192746 Vib (Bot) 5 0.106539D+01 0.027507 0.063337 Vib (Bot) 6 0.891621D+00 -0.049820 -0.114714 Vib (Bot) 7 0.811399D+00 -0.090765 -0.208995 Vib (Bot) 8 0.545465D+00 -0.263233 -0.606116 Vib (Bot) 9 0.456934D+00 -0.340146 -0.783216 Vib (Bot) 10 0.383896D+00 -0.415787 -0.957384 Vib (Bot) 11 0.336057D+00 -0.473587 -1.090474 Vib (Bot) 12 0.285637D+00 -0.544185 -1.253032 Vib (Bot) 13 0.260464D+00 -0.584252 -1.345290 Vib (Bot) 14 0.248479D+00 -0.604710 -1.392396 Vib (V=0) 0.436029D+03 2.639515 6.077708 Vib (V=0) 1 0.384331D+01 0.584705 1.346333 Vib (V=0) 2 0.239906D+01 0.380040 0.875075 Vib (V=0) 3 0.236949D+01 0.374655 0.862675 Vib (V=0) 4 0.181162D+01 0.258066 0.594219 Vib (V=0) 5 0.167688D+01 0.224502 0.516935 Vib (V=0) 6 0.152225D+01 0.182485 0.420187 Vib (V=0) 7 0.145308D+01 0.162291 0.373688 Vib (V=0) 8 0.123995D+01 0.093406 0.215074 Vib (V=0) 9 0.117734D+01 0.070902 0.163257 Vib (V=0) 10 0.113038D+01 0.053224 0.122552 Vib (V=0) 11 0.110244D+01 0.042355 0.097526 Vib (V=0) 12 0.107584D+01 0.031747 0.073099 Vib (V=0) 13 0.106377D+01 0.026850 0.061823 Vib (V=0) 14 0.105834D+01 0.024625 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103524D+07 6.015042 13.850145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035371 0.000008330 0.000021346 2 6 -0.000024543 -0.000008584 -0.000017676 3 6 0.000002592 -0.000009632 0.000024077 4 6 0.000001491 0.000010481 0.000017498 5 6 0.000015603 0.000013994 -0.000001950 6 6 0.000011135 -0.000015444 -0.000009683 7 6 0.000021755 0.000007749 0.000039187 8 6 -0.000035541 0.000005285 -0.000064035 9 6 0.000023064 0.000032056 0.000020315 10 6 -0.000023170 -0.000017615 -0.000017364 11 8 -0.000002972 -0.000011800 -0.000004099 12 8 -0.000009629 0.000011629 0.000007476 13 8 -0.000010548 0.000002025 -0.000021872 14 1 0.000017690 0.000005068 0.000002724 15 1 0.000000249 0.000001469 0.000001007 16 1 -0.000011749 -0.000013543 0.000010575 17 1 -0.000005555 0.000002780 0.000007627 18 1 -0.000015770 0.000010000 -0.000001942 19 1 0.000002955 -0.000008201 -0.000016778 20 1 0.000010781 -0.000000974 0.000005037 21 1 -0.000006804 -0.000000978 0.000000088 22 1 -0.000022748 -0.000009592 -0.000029846 23 1 0.000026344 -0.000014502 0.000028286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064035 RMS 0.000017598 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 --- -0.25774 0.00075 0.00297 0.00340 0.00466 Eigenvalues --- 0.00930 0.00995 0.01145 0.01650 0.01706 Eigenvalues --- 0.02935 0.03024 0.03834 0.03913 0.04343 Eigenvalues --- 0.04619 0.04768 0.05302 0.05522 0.05532 Eigenvalues --- 0.05631 0.06251 0.06625 0.07485 0.08462 Eigenvalues --- 0.09156 0.10035 0.11305 0.11864 0.12964 Eigenvalues --- 0.15001 0.16145 0.17488 0.19885 0.21554 Eigenvalues --- 0.22725 0.23167 0.25782 0.25999 0.26865 Eigenvalues --- 0.29099 0.33851 0.43759 0.44608 0.56158 Eigenvalues --- 0.63968 0.63980 0.70185 0.76455 0.77022 Eigenvalues --- 0.77328 0.82118 0.86386 0.94026 0.94874 Eigenvalues --- 0.95530 0.95820 1.09940 1.23555 1.35557 Eigenvalues --- 1.35981 2.24407 2.38265 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z8 Z9 X8 X9 Z3 1 0.34090 0.34087 0.33320 0.33268 -0.32556 Z6 X3 X6 Y8 Y9 1 -0.32529 -0.30853 -0.30801 -0.15801 0.15772 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- first point. TrRot= -0.000084 -0.000085 -0.000132 0.000020 -0.000053 0.000021 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.59726 0.00004 0.00000 0.00101 0.00073 1.59798 Y1 1.31864 0.00001 0.00000 0.00080 0.00078 1.31942 Z1 2.71402 0.00002 0.00000 0.00036 0.00031 2.71434 X2 1.59779 -0.00002 0.00000 0.00057 0.00040 1.59819 Y2 -1.32179 -0.00001 0.00000 0.00077 0.00075 -1.32103 Z2 2.71269 -0.00002 0.00000 0.00090 0.00085 2.71354 X3 2.46313 0.00000 0.00000 0.00006 0.00005 2.46318 Y3 -2.56511 -0.00001 0.00000 0.00014 0.00015 -2.56496 Z3 0.55968 0.00002 0.00000 0.00115 0.00115 0.56083 X4 4.53931 0.00000 0.00000 -0.00052 -0.00050 4.53881 Y4 -1.43811 0.00001 0.00000 -0.00045 -0.00035 -1.43846 Z4 -0.97427 0.00002 0.00000 -0.00009 0.00002 -0.97425 X5 4.53835 0.00002 0.00000 0.00033 0.00024 4.53859 Y5 1.43990 0.00001 0.00000 -0.00048 -0.00037 1.43953 Z5 -0.97341 0.00000 0.00000 -0.00008 0.00003 -0.97338 X6 2.46246 0.00001 0.00000 0.00054 0.00032 2.46277 Y6 2.56464 -0.00002 0.00000 0.00012 0.00014 2.56478 Z6 0.56262 -0.00001 0.00000 -0.00025 -0.00025 0.56237 X7 -2.77214 0.00002 0.00000 0.00004 0.00007 -2.77207 Y7 -2.15337 0.00001 0.00000 -0.00019 -0.00038 -2.15376 Z7 -0.46017 0.00004 0.00000 -0.00077 -0.00105 -0.46122 X8 -0.52400 -0.00004 0.00000 0.00024 0.00031 -0.52369 Y8 -1.33081 0.00001 0.00000 0.00055 0.00044 -1.33037 Z8 -1.93991 -0.00006 0.00000 0.00009 -0.00007 -1.93998 X9 -0.52386 0.00002 0.00000 0.00000 -0.00004 -0.52390 Y9 1.33076 0.00003 0.00000 0.00057 0.00046 1.33122 Z9 -1.93971 0.00002 0.00000 0.00069 0.00053 -1.93918 X10 -2.77153 -0.00002 0.00000 -0.00073 -0.00088 -2.77241 Y10 2.15379 -0.00002 0.00000 -0.00023 -0.00043 2.15337 Z10 -0.45988 -0.00002 0.00000 0.00024 -0.00004 -0.45992 X11 -4.07181 0.00000 0.00000 -0.00052 -0.00063 -4.07244 Y11 0.00034 -0.00001 0.00000 -0.00065 -0.00090 -0.00056 Z11 0.41257 0.00000 0.00000 -0.00053 -0.00088 0.41169 X12 -3.68284 -0.00001 0.00000 -0.00140 -0.00166 -3.68450 Y12 4.19473 0.00001 0.00000 -0.00055 -0.00078 4.19394 Z12 0.10950 0.00001 0.00000 0.00033 0.00001 0.10951 X13 -3.68359 -0.00001 0.00000 -0.00034 -0.00026 -3.68384 Y13 -4.19410 0.00000 0.00000 -0.00049 -0.00072 -4.19482 Z13 0.10976 -0.00002 0.00000 -0.00245 -0.00278 0.10698 X14 2.17787 0.00002 0.00000 0.00141 0.00112 2.17899 Y14 4.61872 0.00001 0.00000 0.00024 0.00024 4.61896 Z14 0.36440 0.00000 0.00000 -0.00041 -0.00043 0.36397 X15 2.18001 0.00000 0.00000 -0.00039 -0.00030 2.17971 Y15 -4.61924 0.00000 0.00000 0.00016 0.00017 -4.61907 Z15 0.35959 0.00000 0.00000 0.00162 0.00160 0.36119 X16 4.44574 -0.00001 0.00000 0.00035 0.00033 4.44607 Y16 2.16426 -0.00001 0.00000 -0.00071 -0.00061 2.16365 Z16 -2.96486 0.00001 0.00000 -0.00013 -0.00002 -2.96489 X17 6.37982 -0.00001 0.00000 0.00037 0.00021 6.38003 Y17 2.13565 0.00000 0.00000 -0.00083 -0.00066 2.13500 Z17 -0.16494 0.00001 0.00000 0.00008 0.00029 -0.16465 X18 4.44867 -0.00002 0.00000 -0.00243 -0.00227 4.44640 Y18 -2.16139 0.00001 0.00000 -0.00010 -0.00001 -2.16140 Z18 -2.96613 0.00000 0.00000 -0.00017 -0.00006 -2.96619 X19 6.38045 0.00000 0.00000 -0.00010 -0.00009 6.38036 Y19 -2.13298 -0.00001 0.00000 -0.00133 -0.00115 -2.13413 Z19 -0.16426 -0.00002 0.00000 -0.00189 -0.00168 -0.16595 X20 0.65741 0.00001 0.00000 0.00129 0.00108 0.65850 Y20 -2.37295 0.00000 0.00000 0.00122 0.00116 -2.37179 Z20 4.24132 0.00001 0.00000 0.00165 0.00155 4.24287 X21 0.65708 -0.00001 0.00000 0.00145 0.00105 0.65812 Y21 2.36792 0.00000 0.00000 0.00125 0.00119 2.36911 Z21 4.24407 0.00000 0.00000 0.00033 0.00023 4.24430 X22 0.27034 -0.00002 0.00000 -0.00106 -0.00106 0.26928 Y22 2.54960 -0.00001 0.00000 0.00054 0.00046 2.55006 Z22 -3.40570 -0.00003 0.00000 0.00004 -0.00007 -3.40577 X23 0.26790 0.00003 0.00000 0.00158 0.00178 0.26968 Y23 -2.54863 -0.00001 0.00000 0.00050 0.00043 -2.54820 Z23 -3.40807 0.00003 0.00000 0.00088 0.00076 -3.40730 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002778 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-1.606114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RAM1|ZDO|C10H10O3|JS4211|04-Dec-20 13|0||# freq ram1 geom=connectivity||JS_endo_ts_freq||0,1|C,0.84523095 ,0.69779499,1.43619985|C,0.84551362,-0.69945924,1.43549242|C,1.3034315 1,-1.35739955,0.2961699|C,2.40209937,-0.76101423,-0.5155636|C,2.401593 56,0.76196242,-0.51510566|C,1.3030759,1.35714839,0.29772573|C,-1.46695 375,-1.13951574,-0.24351183|C,-0.27728983,-0.70423499,-1.02655541|C,-0 .27721516,0.70420999,-1.02645082|C,-1.46662841,1.13973836,-0.24335716| O,-2.1547108,0.00017957,0.2183215|O,-1.94887315,2.21975463,0.05794439| O,-1.9492693,-2.21942054,0.05808241|H,1.15247828,2.44412297,0.19283417 |H,1.15361114,-2.4443961,0.1902877|H,2.3525823,1.14527776,-1.56893732| 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.00001450,-0.00002829|||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 11:59:07 2013.