Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5648. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_exo_product_frequ.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 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=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=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63636 1.21818 0. C -1.24005 1.99712 -1.19265 C -1.24013 0.44018 -1.19324 H 0.48571 1.21805 1.08866 H -1.18511 2.44919 -2.20155 H -1.1848 -0.01112 -2.20246 H 1.68448 1.21806 -0.33316 O 0.00459 0.05834 -0.56967 O 0.00499 2.37836 -0.5694 C -3.68156 0.54796 -1.04565 C -3.68138 1.88998 -1.04482 C -2.46475 2.52081 -0.39259 C -2.38855 1.98956 1.06221 C -2.38898 0.44552 1.06136 C -2.46518 -0.08402 -0.39407 H -4.45461 -0.089 -1.44457 H -4.45425 2.52765 -1.44296 H -2.49003 3.62759 -0.4034 H -1.47604 2.3828 1.54543 H -1.47676 0.05123 1.54428 H -2.49084 -1.19078 -0.40617 H -3.24432 0.05779 1.64081 H -3.24357 2.3771 1.64226 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 0.636364 1.218182 0.000000 2 6 0 -1.240045 1.997120 -1.192651 3 6 0 -1.240125 0.440180 -1.193241 4 1 0 0.485713 1.218054 1.088664 5 1 0 -1.185111 2.449190 -2.201547 6 1 0 -1.184802 -0.011118 -2.202457 7 1 0 1.684480 1.218062 -0.333159 8 8 0 0.004588 0.058339 -0.569666 9 8 0 0.004987 2.378362 -0.569399 10 6 0 -3.681564 0.547961 -1.045646 11 6 0 -3.681382 1.889982 -1.044824 12 6 0 -2.464749 2.520808 -0.392593 13 6 0 -2.388553 1.989556 1.062212 14 6 0 -2.388978 0.445519 1.061359 15 6 0 -2.465179 -0.084023 -0.394066 16 1 0 -4.454610 -0.089004 -1.444574 17 1 0 -4.454252 2.527653 -1.442961 18 1 0 -2.490030 3.627590 -0.403395 19 1 0 -1.476043 2.382804 1.545425 20 1 0 -1.476758 0.051235 1.544283 21 1 0 -2.490842 -1.190782 -0.406168 22 1 0 -3.244316 0.057790 1.640805 23 1 0 -3.243570 2.377101 1.642257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355859 0.000000 3 C 2.355912 1.556940 0.000000 4 H 1.099038 2.964723 2.964911 0.000000 5 H 3.111264 1.106913 2.248517 3.890095 0.000000 6 H 3.111051 2.248506 1.106909 3.890111 2.460308 7 H 1.099792 3.146189 3.146133 1.859737 3.638833 8 O 1.438366 2.386649 1.443592 2.080019 3.129631 9 O 1.438357 1.443570 2.386636 2.080044 2.021202 10 C 4.493003 2.843007 2.448270 4.729746 3.344108 11 C 4.492872 2.448154 2.843183 4.729476 2.807506 12 C 3.386424 1.553783 2.543571 3.549157 2.216961 13 C 3.297489 2.530521 2.967578 2.976125 3.508797 14 C 3.297906 2.967840 2.530437 2.976811 4.013795 15 C 3.386827 2.543589 1.553778 3.549881 3.364926 16 H 5.451013 3.840418 3.267433 5.703726 4.207738 17 H 5.450800 3.267300 3.840640 5.703282 3.356917 18 H 3.967658 2.200868 3.513645 4.109398 2.514914 19 H 2.864777 2.775159 3.365967 2.326749 3.758836 20 H 2.865634 3.366498 2.775124 2.328164 4.457184 21 H 3.968312 3.513654 2.200867 4.110583 4.263533 22 H 4.370175 3.975748 3.492108 3.945147 4.972202 23 H 4.369667 3.492163 3.975614 3.944288 4.360881 6 7 8 9 10 6 H 0.000000 7 H 3.638398 0.000000 8 O 2.021257 2.054977 0.000000 9 O 3.129232 2.054946 2.320023 0.000000 10 C 2.807953 5.454457 3.748867 4.143409 0.000000 11 C 3.344728 5.454394 4.143316 3.748848 1.342021 12 C 3.365193 4.349343 3.491810 2.480151 2.408162 13 C 4.013699 4.373998 3.481343 2.922731 2.862366 14 C 3.508711 4.374307 2.922210 3.482287 2.474014 15 C 2.216971 4.349575 2.480091 3.492249 1.517746 16 H 3.357394 6.374331 4.546605 5.171250 1.078178 17 H 4.208503 6.374223 5.171210 4.546450 2.161964 18 H 4.263853 4.820507 4.357788 2.795217 3.363979 19 H 4.456714 3.856761 3.474049 2.581850 3.865827 20 H 3.758615 3.857421 2.581321 3.475448 3.437388 21 H 2.514757 4.820910 2.795390 4.358279 2.202267 22 H 4.360850 5.434684 3.929575 4.563773 2.765587 23 H 4.972318 5.434272 4.562871 3.929955 3.280612 11 12 13 14 15 11 C 0.000000 12 C 1.517743 0.000000 13 C 2.474050 1.550642 0.000000 14 C 2.862305 2.535063 1.544037 0.000000 15 C 2.408180 2.604831 2.535024 1.550640 0.000000 16 H 2.161959 3.446350 3.856550 3.291238 2.249762 17 H 1.078177 2.249765 3.291284 3.856457 3.446367 18 H 2.202279 1.107123 2.200331 3.504467 3.711708 19 H 3.437409 2.180023 1.104904 2.195642 3.290175 20 H 3.865855 3.290350 2.195644 1.104908 2.180016 21 H 3.363982 3.711707 3.504448 2.200339 1.107123 22 H 3.280329 3.287688 2.190621 1.103492 2.183544 23 H 2.765749 2.183536 1.103493 2.190612 3.287801 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330901 2.479663 0.000000 19 H 4.890991 4.221512 2.524987 0.000000 20 H 4.221438 4.890986 4.196485 2.331569 0.000000 21 H 2.479634 4.330898 4.818373 4.196314 2.524922 22 H 3.317518 4.132043 4.182245 2.922598 1.770204 23 H 4.132411 3.317678 2.513213 1.770187 2.922478 21 22 23 21 H 0.000000 22 H 2.513315 0.000000 23 H 4.182396 2.319312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.311198 -0.000160 0.319395 2 6 0 0.417782 0.778741 -0.846092 3 6 0 0.417683 -0.778199 -0.846615 4 1 0 2.176270 -0.000240 1.410119 5 1 0 0.458157 1.230768 -1.855695 6 1 0 0.458437 -1.229540 -1.856505 7 1 0 3.354398 -0.000301 -0.028851 8 8 0 1.671261 -1.160022 -0.241047 9 8 0 1.671679 1.160001 -0.240884 10 6 0 -2.021371 -0.670394 -0.663815 11 6 0 -2.021169 0.671627 -0.663052 12 6 0 -0.795248 1.302472 -0.028469 13 6 0 -0.698073 0.771281 1.425107 14 6 0 -0.698521 -0.772756 1.424326 15 6 0 -0.795716 -1.302359 -0.029826 16 1 0 -2.800097 -1.307371 -1.051521 17 1 0 -2.799698 1.309286 -1.050024 18 1 0 -0.820675 2.409253 -0.038952 19 1 0 0.221316 1.164543 1.895088 20 1 0 0.220570 -1.167026 1.894055 21 1 0 -0.821558 -2.409119 -0.041509 22 1 0 -1.545412 -1.160455 2.016069 23 1 0 -1.544630 1.158856 2.017412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962792 1.1828711 1.0793836 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0520083440 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113642105346 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.49D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.37D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.08D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 32 RMS=4.04D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.44D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.00D-09 Max=3.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.76 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16177 -1.10550 -1.04697 -0.96999 -0.95951 Alpha occ. eigenvalues -- -0.95033 -0.85908 -0.80714 -0.77380 -0.76140 Alpha occ. eigenvalues -- -0.66534 -0.64784 -0.63559 -0.61509 -0.56527 Alpha occ. eigenvalues -- -0.56336 -0.55805 -0.51788 -0.51755 -0.50263 Alpha occ. eigenvalues -- -0.49242 -0.48750 -0.47109 -0.46915 -0.43622 Alpha occ. eigenvalues -- -0.41410 -0.41341 -0.38109 -0.38039 -0.35596 Alpha virt. eigenvalues -- 0.02845 0.05959 0.08028 0.11063 0.12189 Alpha virt. eigenvalues -- 0.12552 0.13424 0.13943 0.14508 0.14723 Alpha virt. eigenvalues -- 0.15449 0.16602 0.17480 0.18653 0.19272 Alpha virt. eigenvalues -- 0.19568 0.20230 0.20272 0.20507 0.20916 Alpha virt. eigenvalues -- 0.22157 0.22279 0.22346 0.22465 0.23412 Alpha virt. eigenvalues -- 0.23479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.768831 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896698 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896678 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887799 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862948 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869291 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.488499 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.488466 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172669 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172666 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121453 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256307 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256300 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.121440 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853429 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860122 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.858616 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858594 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860127 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866357 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866355 Mulliken charges: 1 1 C 0.231169 2 C 0.103302 3 C 0.103322 4 H 0.112201 5 H 0.137075 6 H 0.137052 7 H 0.130709 8 O -0.488499 9 O -0.488466 10 C -0.172669 11 C -0.172666 12 C -0.121453 13 C -0.256307 14 C -0.256300 15 C -0.121440 16 H 0.146571 17 H 0.146572 18 H 0.139878 19 H 0.141384 20 H 0.141406 21 H 0.139873 22 H 0.133643 23 H 0.133645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.474079 2 C 0.240376 3 C 0.240374 8 O -0.488499 9 O -0.488466 10 C -0.026098 11 C -0.026093 12 C 0.018425 13 C 0.018722 14 C 0.018748 15 C 0.018432 APT charges: 1 1 C 0.480165 2 C 0.264020 3 C 0.263989 4 H 0.043658 5 H 0.091907 6 H 0.091869 7 H 0.100610 8 O -0.648329 9 O -0.648341 10 C -0.194752 11 C -0.194748 12 C -0.124100 13 C -0.254055 14 C -0.254052 15 C -0.124067 16 H 0.168911 17 H 0.168911 18 H 0.124189 19 H 0.132820 20 H 0.132854 21 H 0.124186 22 H 0.127158 23 H 0.127163 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624433 2 C 0.355927 3 C 0.355858 8 O -0.648329 9 O -0.648341 10 C -0.025841 11 C -0.025838 12 C 0.000089 13 C 0.005928 14 C 0.005960 15 C 0.000119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5555 Y= 0.0002 Z= 0.3431 Tot= 1.5929 N-N= 3.890520083440D+02 E-N=-7.016644167175D+02 KE=-3.769607455053D+01 Exact polarizability: 71.177 0.000 75.811 6.302 0.009 53.288 Approx polarizability: 51.192 0.000 61.787 7.433 0.009 38.307 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2170 -0.1238 -0.0030 0.1090 2.9679 4.1417 Low frequencies --- 103.4327 135.4522 223.3137 Diagonal vibrational polarizability: 15.8282226 5.2012638 23.6741578 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 -- 103.4323 135.4522 223.3137 Red. masses -- 5.1302 2.3892 4.3550 Frc consts -- 0.0323 0.0258 0.1280 IR Inten -- 0.1008 16.3371 6.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.19 0.00 0.21 -0.06 0.00 0.08 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.09 4 1 0.00 0.42 0.00 -0.65 0.00 0.15 0.06 0.00 0.10 5 1 -0.19 -0.09 -0.08 -0.03 0.01 -0.04 0.14 0.02 -0.06 6 1 0.19 -0.09 0.08 -0.03 -0.01 -0.04 0.14 -0.02 -0.06 7 1 0.00 0.03 0.00 -0.05 0.00 0.65 -0.10 0.00 -0.02 8 8 -0.06 0.05 0.29 0.04 0.02 -0.11 -0.11 -0.01 0.17 9 8 0.06 0.05 -0.29 0.04 -0.02 -0.11 -0.11 0.01 0.17 10 6 -0.02 0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 11 6 0.02 0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 12 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 13 6 0.08 -0.14 0.04 0.04 0.00 0.00 0.21 0.00 -0.12 14 6 -0.08 -0.14 -0.04 0.04 0.00 0.00 0.21 0.00 -0.12 15 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 16 1 -0.04 0.14 -0.12 -0.01 0.00 0.06 -0.14 0.00 0.17 17 1 0.04 0.14 0.12 -0.01 0.00 0.06 -0.14 0.00 0.17 18 1 0.12 -0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 19 1 0.13 -0.26 0.03 0.04 0.01 0.00 0.30 0.01 -0.27 20 1 -0.13 -0.26 -0.03 0.04 -0.01 0.00 0.30 -0.01 -0.27 21 1 -0.12 -0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 22 1 -0.14 -0.10 -0.10 0.04 0.00 0.01 0.32 0.00 0.03 23 1 0.14 -0.10 0.10 0.04 0.00 0.01 0.32 0.00 0.03 4 5 6 A A A Frequencies -- 229.7682 331.4368 348.9494 Red. masses -- 1.8306 4.4553 2.8143 Frc consts -- 0.0569 0.2884 0.2019 IR Inten -- 0.1778 0.4377 2.4160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 2 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 3 6 0.00 0.00 -0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 4 1 0.00 0.03 0.00 0.00 0.03 0.00 0.06 0.00 0.02 5 1 -0.02 0.02 0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 6 1 0.02 0.02 -0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 7 1 0.00 -0.06 0.00 0.00 0.31 0.00 0.09 0.00 0.04 8 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 0.08 0.01 0.01 9 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 10 6 -0.01 0.03 0.02 -0.03 0.17 0.01 -0.11 0.00 0.16 11 6 0.01 0.03 -0.02 0.03 0.17 -0.01 -0.11 0.00 0.16 12 6 0.00 0.01 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 13 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 14 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 15 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 16 1 -0.03 0.04 0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 17 1 0.03 0.04 -0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 18 1 0.03 0.01 0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 19 1 -0.37 0.18 0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 20 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 21 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 22 1 0.40 -0.22 0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 23 1 -0.40 -0.22 -0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 7 8 9 A A A Frequencies -- 371.6763 456.3074 534.9339 Red. masses -- 3.3959 4.0918 3.2005 Frc consts -- 0.2764 0.5020 0.5396 IR Inten -- 0.6227 2.0508 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.04 0.00 2 6 0.08 0.06 -0.03 0.00 0.00 0.16 -0.12 0.01 0.05 3 6 -0.08 0.06 0.03 0.00 0.00 0.16 0.12 0.01 -0.05 4 1 0.00 0.01 0.00 0.05 0.00 0.05 0.00 0.00 0.00 5 1 0.14 0.05 -0.03 0.00 -0.03 0.14 -0.21 0.07 0.07 6 1 -0.14 0.05 0.03 0.00 0.03 0.14 0.21 0.07 -0.07 7 1 0.00 -0.03 0.00 0.16 0.00 0.14 0.00 0.09 0.00 8 8 -0.05 0.08 -0.04 0.15 0.03 -0.04 0.08 -0.10 0.05 9 8 0.05 0.08 0.04 0.15 -0.03 -0.04 -0.08 -0.10 -0.05 10 6 -0.12 -0.01 0.20 -0.17 0.00 -0.09 0.02 0.07 0.15 11 6 0.12 -0.01 -0.20 -0.17 0.00 -0.09 -0.02 0.07 -0.15 12 6 0.07 -0.03 -0.06 -0.17 -0.03 -0.01 -0.14 0.06 0.06 13 6 0.02 -0.13 -0.06 0.07 0.00 -0.03 0.00 0.00 0.03 14 6 -0.02 -0.13 0.06 0.07 0.00 -0.03 0.00 0.00 -0.03 15 6 -0.07 -0.03 0.06 -0.17 0.03 -0.01 0.14 0.06 -0.06 16 1 -0.29 0.02 0.49 -0.13 -0.02 -0.13 -0.07 -0.01 0.46 17 1 0.29 0.02 -0.49 -0.13 0.02 -0.13 0.07 -0.01 -0.46 18 1 0.02 -0.03 0.05 -0.25 -0.03 -0.04 -0.14 0.06 0.11 19 1 0.02 -0.14 -0.05 0.21 -0.02 -0.28 0.11 -0.04 -0.13 20 1 -0.02 -0.14 0.05 0.21 0.02 -0.28 -0.11 -0.04 0.13 21 1 -0.02 -0.03 -0.05 -0.25 0.03 -0.04 0.14 0.06 -0.11 22 1 -0.01 -0.09 0.10 0.25 -0.03 0.19 -0.13 -0.01 -0.22 23 1 0.01 -0.09 -0.10 0.25 0.02 0.19 0.13 -0.01 0.22 10 11 12 A A A Frequencies -- 570.2740 622.0799 691.2194 Red. masses -- 4.4346 6.3662 7.5266 Frc consts -- 0.8497 1.4515 2.1188 IR Inten -- 0.1530 2.9930 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.24 0.00 0.20 2 6 0.00 -0.07 0.09 -0.09 0.04 0.19 -0.13 -0.07 -0.12 3 6 0.00 -0.07 -0.09 -0.09 -0.04 0.19 -0.13 0.07 -0.12 4 1 0.00 0.04 0.00 -0.04 0.00 -0.02 0.55 0.00 0.22 5 1 -0.10 -0.02 0.10 -0.09 -0.20 0.07 0.05 0.18 0.00 6 1 0.10 -0.02 -0.10 -0.09 0.20 0.07 0.05 -0.18 0.00 7 1 0.00 0.06 0.00 -0.02 0.00 -0.01 0.20 0.00 -0.01 8 8 0.01 0.03 -0.01 0.00 -0.01 -0.02 -0.05 0.39 -0.01 9 8 -0.01 0.03 0.01 0.00 0.01 -0.02 -0.05 -0.39 -0.01 10 6 -0.18 -0.12 0.02 0.16 -0.01 0.08 0.04 0.00 0.02 11 6 0.18 -0.12 -0.02 0.16 0.01 0.08 0.04 0.00 0.02 12 6 0.09 -0.05 0.15 -0.02 0.35 -0.02 0.00 0.05 0.02 13 6 0.03 0.17 0.18 -0.01 0.04 -0.20 -0.01 0.01 0.00 14 6 -0.03 0.17 -0.18 -0.01 -0.04 -0.20 -0.01 -0.01 0.00 15 6 -0.09 -0.05 -0.15 -0.02 -0.35 -0.02 0.00 -0.05 0.02 16 1 -0.37 0.00 0.21 -0.01 0.17 0.09 0.07 0.03 -0.11 17 1 0.37 0.00 -0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.11 18 1 0.04 -0.05 0.00 -0.08 0.33 -0.06 0.06 0.05 0.03 19 1 -0.01 0.11 0.28 0.03 -0.09 -0.16 -0.02 -0.02 0.02 20 1 0.01 0.11 -0.28 0.03 0.09 -0.16 -0.02 0.02 0.02 21 1 -0.04 -0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.05 0.03 22 1 -0.01 0.14 -0.17 0.03 0.07 -0.07 -0.03 0.01 -0.01 23 1 0.01 0.14 0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 748.1405 793.9521 826.8968 Red. masses -- 5.7617 1.2877 1.5279 Frc consts -- 1.9001 0.4783 0.6155 IR Inten -- 1.0211 19.0624 58.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.04 0.21 -0.20 -0.02 0.00 0.03 0.03 0.02 -0.06 3 6 0.04 0.21 0.20 -0.02 0.00 0.03 0.03 -0.02 -0.06 4 1 0.00 0.03 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 5 1 -0.05 0.18 -0.21 -0.01 -0.03 0.02 0.05 0.08 -0.02 6 1 0.05 0.18 0.21 -0.01 0.03 0.02 0.05 -0.08 -0.02 7 1 0.00 0.27 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 8 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 9 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 10 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 11 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 12 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 13 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 14 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 15 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 16 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 17 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 18 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 19 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 20 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 21 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 22 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 23 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 16 17 18 A A A Frequencies -- 895.2588 907.3281 924.7256 Red. masses -- 3.4727 2.5148 2.9219 Frc consts -- 1.6399 1.2198 1.4721 IR Inten -- 19.6859 19.4510 13.1457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 3 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 4 1 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 5 1 -0.11 0.22 0.29 -0.12 -0.33 0.01 0.05 -0.42 -0.13 6 1 0.11 0.22 -0.29 -0.12 0.33 0.01 -0.05 -0.42 0.13 7 1 0.00 0.30 0.00 -0.05 0.00 -0.07 0.00 -0.23 0.00 8 8 0.02 -0.04 0.03 -0.05 0.03 -0.03 -0.04 0.04 -0.02 9 8 -0.02 -0.04 -0.03 -0.05 -0.03 -0.03 0.04 0.04 0.02 10 6 -0.12 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 11 6 0.12 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 12 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 13 6 0.00 -0.04 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 14 6 0.00 -0.04 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 15 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 16 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.03 -0.20 0.04 17 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.03 -0.20 -0.04 18 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 19 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.02 20 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.02 21 1 -0.01 0.07 0.07 0.33 0.09 -0.18 0.03 0.21 0.06 22 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 23 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 19 20 21 A A A Frequencies -- 955.6078 965.8236 969.3134 Red. masses -- 1.5794 1.8070 2.3830 Frc consts -- 0.8498 0.9931 1.3192 IR Inten -- 0.1079 0.2255 8.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.07 0.00 0.03 0.00 -0.01 2 6 -0.02 -0.01 0.02 0.00 -0.01 0.04 0.01 -0.06 -0.01 3 6 0.02 -0.01 -0.02 0.00 -0.01 -0.04 0.01 0.06 -0.01 4 1 0.00 -0.03 0.00 0.00 -0.05 0.00 -0.10 0.00 -0.02 5 1 -0.02 0.01 0.03 0.10 0.02 0.04 0.11 -0.29 -0.12 6 1 0.02 0.01 -0.03 -0.10 0.02 -0.04 0.11 0.29 -0.12 7 1 0.00 0.00 0.00 0.00 0.19 0.00 0.05 0.00 0.10 8 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 9 8 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 10 6 0.08 -0.01 -0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 11 6 -0.08 -0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 12 6 0.01 0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 13 6 0.08 -0.01 -0.03 0.10 0.00 0.06 0.01 0.14 0.15 14 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 15 6 -0.01 0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 16 1 -0.20 -0.06 0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.12 17 1 0.20 -0.06 -0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.12 18 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 19 1 -0.07 -0.02 0.22 -0.07 -0.11 0.41 0.00 0.17 0.10 20 1 0.07 -0.02 -0.22 0.07 -0.11 -0.41 0.00 -0.17 0.09 21 1 0.00 0.02 0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 22 1 0.11 0.01 0.27 0.11 -0.03 0.20 0.01 -0.15 0.09 23 1 -0.11 0.01 -0.27 -0.11 -0.03 -0.20 0.01 0.15 0.09 22 23 24 A A A Frequencies -- 990.9265 998.0227 1035.1291 Red. masses -- 1.5650 1.8727 2.0981 Frc consts -- 0.9054 1.0990 1.3246 IR Inten -- 2.6001 43.6046 5.6538 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.12 0.00 0.17 0.00 -0.05 0.00 -0.11 2 6 -0.04 -0.04 -0.02 0.09 0.00 -0.01 0.06 0.04 0.06 3 6 -0.04 0.04 -0.02 -0.09 0.00 0.01 0.06 -0.04 0.06 4 1 -0.60 0.00 -0.15 0.00 -0.16 0.00 -0.28 0.00 -0.11 5 1 -0.06 0.00 0.00 0.36 0.11 0.04 0.13 0.23 0.14 6 1 -0.06 0.00 0.00 -0.36 0.11 -0.04 0.13 -0.23 0.14 7 1 0.33 0.00 0.65 0.00 0.62 0.00 0.01 0.00 0.07 8 8 -0.02 -0.01 0.04 -0.01 -0.08 0.00 -0.03 0.08 0.00 9 8 -0.02 0.01 0.04 0.01 -0.08 0.00 -0.03 -0.08 0.00 10 6 0.00 0.00 -0.01 0.02 0.00 -0.04 0.09 0.03 0.06 11 6 0.00 0.00 -0.01 -0.02 0.00 0.04 0.09 -0.03 0.06 12 6 0.00 0.00 0.02 0.00 0.01 -0.03 -0.04 -0.09 -0.04 13 6 0.00 -0.02 -0.02 -0.05 -0.01 0.05 -0.01 0.04 0.00 14 6 0.00 0.02 -0.02 0.05 -0.01 -0.05 -0.01 -0.04 0.00 15 6 0.00 0.00 0.02 0.00 0.01 0.03 -0.04 0.09 -0.04 16 1 -0.01 -0.01 0.03 -0.06 -0.02 0.16 0.08 0.07 -0.01 17 1 -0.01 0.01 0.03 0.06 -0.02 -0.16 0.08 -0.07 -0.01 18 1 0.10 0.00 0.07 0.02 0.00 -0.09 -0.39 -0.08 -0.26 19 1 0.00 -0.02 0.00 0.05 -0.04 -0.11 -0.02 0.21 -0.16 20 1 0.00 0.02 0.00 -0.05 -0.04 0.11 -0.02 -0.21 -0.16 21 1 0.10 0.00 0.07 -0.02 0.00 0.08 -0.39 0.08 -0.26 22 1 -0.01 0.04 -0.01 -0.08 -0.06 -0.23 -0.02 0.02 0.01 23 1 -0.01 -0.04 -0.01 0.08 -0.06 0.23 -0.02 -0.02 0.01 25 26 27 A A A Frequencies -- 1048.6652 1055.3740 1075.9445 Red. masses -- 2.2888 1.2199 2.4293 Frc consts -- 1.4830 0.8006 1.6570 IR Inten -- 4.9425 0.2505 20.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.13 0.00 0.02 0.00 0.00 0.19 0.00 2 6 -0.02 -0.09 -0.04 0.05 0.00 0.03 -0.09 -0.04 -0.08 3 6 -0.02 0.09 -0.04 -0.05 0.00 -0.03 0.09 -0.04 0.08 4 1 0.21 0.00 0.10 0.00 0.79 0.00 0.00 0.22 0.00 5 1 -0.24 -0.14 -0.08 0.12 0.15 0.08 0.17 -0.03 -0.04 6 1 -0.24 0.14 -0.08 -0.12 0.14 -0.08 -0.17 -0.03 0.04 7 1 0.05 0.00 0.00 0.00 -0.49 0.00 0.00 -0.35 0.00 8 8 -0.01 -0.08 -0.02 0.05 -0.03 -0.01 -0.08 -0.06 -0.07 9 8 -0.01 0.08 -0.02 -0.05 -0.03 0.01 0.08 -0.06 0.07 10 6 0.11 0.01 0.04 0.02 0.00 -0.01 -0.05 0.02 0.00 11 6 0.11 -0.01 0.04 -0.02 0.00 0.01 0.05 0.02 0.00 12 6 -0.09 -0.06 0.01 0.01 0.01 -0.01 -0.06 -0.02 0.03 13 6 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.05 0.01 -0.02 14 6 -0.02 0.01 -0.02 0.01 0.00 -0.01 -0.05 0.01 0.02 15 6 -0.09 0.06 0.01 -0.01 0.01 0.01 0.06 -0.02 -0.03 16 1 -0.04 0.18 0.03 0.02 -0.04 0.05 -0.13 0.20 -0.12 17 1 -0.04 -0.18 0.03 -0.02 -0.04 -0.05 0.13 0.20 0.12 18 1 -0.03 -0.06 -0.09 0.05 0.00 -0.08 -0.41 -0.02 0.18 19 1 -0.04 0.33 -0.26 0.01 -0.05 0.01 -0.05 0.18 0.01 20 1 -0.04 -0.33 -0.26 -0.01 -0.05 -0.01 0.05 0.18 -0.01 21 1 -0.03 0.06 -0.09 -0.05 0.00 0.08 0.41 -0.02 -0.18 22 1 -0.03 0.29 0.15 -0.02 0.00 -0.04 0.06 -0.07 0.09 23 1 -0.03 -0.29 0.15 0.02 0.00 0.04 -0.06 -0.07 -0.09 28 29 30 A A A Frequencies -- 1084.9721 1090.0061 1093.5727 Red. masses -- 1.5495 1.2709 1.6331 Frc consts -- 1.0747 0.8897 1.1507 IR Inten -- 6.8034 1.6320 11.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.08 0.00 2 6 -0.07 0.01 -0.01 0.03 -0.05 0.00 0.09 0.00 0.05 3 6 -0.07 -0.01 -0.01 0.03 0.05 0.00 -0.09 0.00 -0.06 4 1 0.10 0.00 0.04 -0.05 0.00 -0.04 0.00 0.03 0.00 5 1 -0.27 0.43 0.18 0.04 0.28 0.15 0.11 -0.20 -0.05 6 1 -0.27 -0.43 0.18 0.04 -0.28 0.15 -0.11 -0.20 0.05 7 1 0.03 0.00 0.03 -0.08 0.00 -0.10 0.00 0.16 0.00 8 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 9 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 10 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 11 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 12 6 0.02 -0.02 0.03 -0.01 0.03 0.03 -0.05 -0.01 -0.03 13 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 14 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 15 6 0.02 0.02 0.03 -0.01 -0.03 0.03 0.05 -0.01 0.03 16 1 0.09 -0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 -0.06 17 1 0.09 0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 0.06 18 1 0.00 -0.01 -0.30 0.47 0.03 -0.06 -0.49 -0.03 -0.20 19 1 0.01 -0.06 0.08 -0.02 0.18 -0.13 -0.04 0.12 0.07 20 1 0.01 0.06 0.08 -0.02 -0.18 -0.13 0.04 0.12 -0.07 21 1 0.00 0.01 -0.30 0.47 -0.03 -0.06 0.49 -0.03 0.20 22 1 -0.01 -0.19 -0.12 0.01 0.25 0.19 0.05 -0.20 0.00 23 1 -0.01 0.19 -0.12 0.01 -0.25 0.19 -0.05 -0.20 0.00 31 32 33 A A A Frequencies -- 1116.9314 1130.0876 1136.6460 Red. masses -- 1.5827 1.3695 1.1383 Frc consts -- 1.1633 1.0304 0.8665 IR Inten -- 0.8170 26.2935 0.1363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 2 6 0.10 -0.01 0.01 -0.06 -0.03 0.01 -0.01 0.00 -0.01 3 6 -0.10 -0.01 -0.01 -0.06 0.03 0.01 0.01 0.00 0.01 4 1 0.00 0.12 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 5 1 0.10 -0.20 -0.07 0.04 0.19 0.11 -0.04 0.14 0.05 6 1 -0.10 -0.20 0.07 0.04 -0.19 0.11 0.04 0.14 -0.05 7 1 0.00 0.16 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 8 8 0.02 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 10 6 0.02 -0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 11 6 -0.02 -0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 12 6 0.00 0.01 0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 13 6 0.01 0.02 -0.07 0.02 -0.05 0.03 0.07 0.00 0.00 14 6 -0.01 0.02 0.07 0.02 0.05 0.03 -0.07 0.00 0.00 15 6 0.00 0.01 -0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 16 1 0.12 -0.16 0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 17 1 -0.12 -0.16 -0.03 -0.26 -0.46 -0.15 -0.04 -0.07 -0.02 18 1 -0.01 0.01 0.55 0.14 -0.02 0.06 0.24 0.01 -0.05 19 1 -0.04 0.20 -0.09 0.01 -0.10 0.09 -0.04 0.41 -0.14 20 1 0.04 0.20 0.09 0.01 0.10 0.09 0.04 0.41 0.14 21 1 0.01 0.01 -0.55 0.14 0.02 0.06 -0.24 0.01 0.05 22 1 0.00 0.05 0.08 -0.03 -0.22 -0.22 0.04 -0.44 -0.15 23 1 0.00 0.05 -0.08 -0.03 0.22 -0.22 -0.04 -0.44 0.15 34 35 36 A A A Frequencies -- 1145.8745 1163.0339 1194.9394 Red. masses -- 2.5869 2.1385 1.7044 Frc consts -- 2.0012 1.7043 1.4339 IR Inten -- 109.3489 74.6635 5.1681 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.06 0.11 0.00 0.07 -0.04 0.00 -0.03 2 6 0.18 0.00 0.02 0.02 0.11 0.06 0.03 0.02 -0.02 3 6 0.18 0.00 0.02 0.02 -0.11 0.06 0.03 -0.02 -0.02 4 1 -0.10 0.00 0.02 -0.02 0.00 0.04 -0.02 0.00 -0.02 5 1 -0.19 0.13 0.06 -0.03 0.21 0.09 -0.26 -0.23 -0.13 6 1 -0.19 -0.13 0.06 -0.03 -0.21 0.09 -0.26 0.23 -0.13 7 1 0.04 0.00 0.00 0.08 0.00 0.06 -0.02 0.00 -0.02 8 8 -0.12 0.00 -0.06 -0.08 -0.03 -0.05 0.02 0.04 0.03 9 8 -0.12 0.00 -0.06 -0.08 0.03 -0.05 0.02 -0.04 0.03 10 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.01 11 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.00 -0.01 12 6 -0.02 0.03 0.07 0.04 0.01 -0.09 0.00 -0.03 0.07 13 6 0.02 0.01 -0.03 -0.01 0.00 0.05 0.00 0.13 -0.05 14 6 0.02 -0.01 -0.03 -0.01 0.00 0.05 0.00 -0.13 -0.05 15 6 -0.02 -0.03 0.07 0.04 -0.01 -0.09 0.00 0.03 0.07 16 1 -0.27 0.32 -0.07 0.06 -0.07 -0.06 -0.16 0.20 -0.05 17 1 -0.27 -0.32 -0.07 0.06 0.07 -0.06 -0.16 -0.20 -0.05 18 1 0.01 0.01 -0.15 0.25 0.03 0.31 0.04 -0.01 0.32 19 1 -0.01 -0.30 0.27 0.00 0.34 -0.27 0.00 0.23 -0.14 20 1 -0.01 0.30 0.27 0.00 -0.34 -0.27 0.00 -0.23 -0.14 21 1 0.01 -0.01 -0.15 0.25 -0.03 0.31 0.04 0.01 0.32 22 1 0.03 0.04 0.03 -0.01 -0.16 -0.07 -0.02 -0.25 -0.16 23 1 0.03 -0.04 0.03 -0.01 0.16 -0.07 -0.02 0.25 -0.16 37 38 39 A A A Frequencies -- 1210.7469 1213.2695 1218.2056 Red. masses -- 2.1360 1.5296 1.6174 Frc consts -- 1.8449 1.3266 1.4142 IR Inten -- 0.0241 2.1753 9.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.05 0.00 0.02 0.00 0.02 2 6 0.10 -0.06 -0.09 0.01 -0.07 -0.03 0.03 -0.10 0.00 3 6 -0.10 -0.06 0.09 -0.01 -0.07 0.03 0.03 0.10 0.00 4 1 0.00 -0.05 0.00 0.00 -0.31 0.00 -0.06 0.00 0.00 5 1 -0.31 0.30 0.08 0.40 0.39 0.18 0.50 0.06 0.07 6 1 0.31 0.30 -0.08 -0.40 0.39 -0.18 0.50 -0.06 0.07 7 1 0.00 0.05 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.08 8 8 -0.01 0.00 -0.01 0.03 0.05 0.04 -0.03 -0.03 -0.03 9 8 0.01 0.00 0.01 -0.03 0.05 -0.04 -0.03 0.03 -0.03 10 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.01 0.00 11 6 0.01 0.02 -0.02 0.04 0.00 0.01 0.02 0.01 0.00 12 6 -0.03 0.02 0.14 -0.08 0.02 -0.02 -0.09 0.01 0.04 13 6 0.00 0.00 -0.08 0.01 0.00 0.01 0.02 0.05 -0.02 14 6 0.00 0.00 0.08 -0.01 0.00 -0.01 0.02 -0.05 -0.02 15 6 0.03 0.02 -0.14 0.08 0.02 0.02 -0.09 -0.01 0.04 16 1 0.08 -0.09 0.01 -0.04 0.03 -0.03 0.11 -0.18 0.12 17 1 -0.08 -0.09 -0.01 0.04 0.03 0.03 0.11 0.18 0.12 18 1 -0.13 0.00 -0.44 0.08 0.02 0.19 0.01 0.01 0.24 19 1 -0.03 -0.11 0.09 -0.01 -0.06 0.08 -0.01 0.02 0.04 20 1 0.03 -0.11 -0.09 0.01 -0.06 -0.08 -0.01 -0.02 0.04 21 1 0.13 0.00 0.44 -0.08 0.02 -0.19 0.01 -0.01 0.24 22 1 -0.01 -0.02 0.01 0.03 0.07 0.09 -0.03 -0.22 -0.19 23 1 0.01 -0.02 -0.01 -0.03 0.07 -0.09 -0.03 0.22 -0.19 40 41 42 A A A Frequencies -- 1230.7375 1241.4638 1263.6081 Red. masses -- 1.4796 1.7985 1.6148 Frc consts -- 1.3205 1.6332 1.5192 IR Inten -- 0.6974 2.7763 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.01 0.00 2 6 0.00 -0.05 -0.01 -0.08 0.08 0.01 -0.07 0.03 0.02 3 6 0.00 -0.05 0.01 -0.08 -0.08 0.01 0.07 0.03 -0.02 4 1 0.00 -0.16 0.00 0.09 0.00 0.02 0.00 -0.30 0.00 5 1 -0.20 0.24 0.11 0.51 -0.08 -0.03 0.46 -0.12 -0.04 6 1 0.20 0.24 -0.11 0.51 0.08 -0.03 -0.46 -0.12 0.04 7 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 -0.32 0.00 8 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 9 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 10 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 11 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 12 6 0.11 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 13 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.06 14 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 15 6 -0.11 0.01 0.06 0.07 0.06 0.05 -0.08 -0.01 -0.09 16 1 0.12 -0.17 0.09 -0.16 0.24 -0.08 0.10 -0.12 0.05 17 1 -0.12 -0.17 -0.09 -0.16 -0.24 -0.08 -0.10 -0.12 -0.05 18 1 -0.47 0.00 0.22 0.06 -0.04 -0.04 -0.12 -0.01 -0.26 19 1 0.03 0.04 -0.10 0.01 -0.06 0.03 -0.06 0.09 0.00 20 1 -0.03 0.04 0.10 0.01 0.06 0.03 0.06 0.09 0.00 21 1 0.47 0.00 -0.22 0.06 0.04 -0.04 0.12 -0.01 0.26 22 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 23 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 43 44 45 A A A Frequencies -- 1265.9867 1283.8680 1287.5822 Red. masses -- 1.9359 1.1942 1.1481 Frc consts -- 1.8280 1.1597 1.1214 IR Inten -- 3.3679 10.0030 2.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 2 6 -0.01 -0.13 0.01 -0.01 0.01 0.00 0.03 -0.02 0.01 3 6 -0.01 0.13 0.01 0.01 0.01 0.00 0.03 0.02 0.01 4 1 -0.13 0.00 -0.01 0.00 0.03 0.00 0.65 0.00 0.04 5 1 -0.03 0.21 0.13 0.08 -0.05 -0.02 -0.01 0.04 0.03 6 1 -0.03 -0.21 0.13 -0.08 -0.05 0.02 -0.01 -0.04 0.03 7 1 -0.05 0.00 -0.15 0.00 0.02 0.00 0.16 0.00 0.62 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 -0.05 0.01 -0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 11 6 -0.05 -0.01 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 12 6 0.14 0.04 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 13 6 -0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 14 6 -0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 15 6 0.14 -0.04 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 16 1 -0.10 0.12 -0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 17 1 -0.10 -0.12 -0.10 -0.14 -0.23 -0.07 0.00 0.01 0.00 18 1 -0.47 0.01 0.27 -0.02 -0.02 -0.11 -0.04 0.00 0.08 19 1 -0.01 0.10 -0.08 0.25 -0.09 -0.35 0.10 -0.10 -0.09 20 1 -0.01 -0.10 -0.08 -0.25 -0.09 0.35 0.10 0.11 -0.09 21 1 -0.47 -0.01 0.27 0.02 -0.02 0.11 -0.04 0.00 0.08 22 1 0.05 0.08 0.15 0.29 -0.06 0.34 -0.12 0.11 -0.08 23 1 0.05 -0.08 0.15 -0.29 -0.06 -0.34 -0.12 -0.11 -0.08 46 47 48 A A A Frequencies -- 1290.5180 1295.9828 1300.0760 Red. masses -- 1.5019 1.1660 1.5699 Frc consts -- 1.4737 1.1539 1.5633 IR Inten -- 4.2801 14.9293 11.6588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 -0.14 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 4 1 0.00 -0.15 0.00 0.27 0.00 0.02 0.00 0.59 0.00 5 1 0.02 0.01 0.00 0.05 0.00 0.00 0.23 0.12 0.06 6 1 -0.02 0.01 0.00 0.05 0.00 0.00 -0.23 0.12 -0.06 7 1 0.00 -0.14 0.00 0.07 0.00 0.26 0.00 0.64 0.00 8 8 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.03 -0.01 9 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.03 0.01 10 6 0.09 -0.06 0.05 -0.01 0.00 0.00 0.02 -0.01 0.01 11 6 -0.09 -0.06 -0.05 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 6 0.04 0.02 0.03 0.01 0.01 0.03 0.04 0.01 0.03 13 6 -0.01 0.06 -0.02 -0.01 -0.06 -0.04 -0.01 0.02 -0.02 14 6 0.01 0.06 0.02 -0.01 0.06 -0.04 0.01 0.02 0.02 15 6 -0.04 0.02 -0.03 0.01 -0.01 0.03 -0.04 0.01 -0.03 16 1 -0.19 0.34 -0.10 -0.02 0.02 0.00 0.00 0.02 -0.01 17 1 0.19 0.34 0.10 -0.02 -0.02 0.00 0.00 0.02 0.01 18 1 0.01 0.01 0.08 -0.03 0.01 -0.10 -0.10 0.01 -0.01 19 1 0.21 -0.29 -0.13 -0.26 0.33 0.18 0.02 -0.06 0.00 20 1 -0.21 -0.28 0.13 -0.26 -0.33 0.18 -0.02 -0.06 0.00 21 1 -0.01 0.01 -0.08 -0.03 -0.01 -0.10 0.10 0.00 0.01 22 1 0.20 -0.33 0.04 0.28 -0.30 0.17 0.00 -0.08 -0.05 23 1 -0.20 -0.33 -0.04 0.28 0.30 0.17 0.00 -0.08 0.05 49 50 51 A A A Frequencies -- 1300.3549 1327.8763 1740.7347 Red. masses -- 1.5123 1.6340 8.4051 Frc consts -- 1.5067 1.6975 15.0057 IR Inten -- 24.2773 14.6890 0.0892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 4 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.14 -0.02 -0.01 0.00 -0.07 -0.03 0.00 0.01 0.00 6 1 0.14 0.02 -0.01 0.00 -0.07 0.03 0.00 -0.01 0.00 7 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 11 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 12 6 0.05 0.03 0.11 -0.03 -0.06 -0.03 0.00 0.04 0.00 13 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 14 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 15 6 0.05 -0.03 0.11 0.03 -0.06 0.03 0.00 -0.04 0.00 16 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 17 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 18 1 -0.08 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 19 1 0.14 0.13 -0.39 0.03 -0.37 0.25 0.00 0.01 -0.01 20 1 0.14 -0.13 -0.39 -0.03 -0.37 -0.25 0.00 -0.01 -0.01 21 1 -0.08 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 22 1 -0.17 -0.10 -0.32 0.00 -0.36 -0.22 0.00 -0.01 -0.01 23 1 -0.17 0.10 -0.32 0.00 -0.36 0.22 0.00 0.01 -0.01 52 53 54 A A A Frequencies -- 2656.5119 2666.1173 2688.1431 Red. masses -- 1.0914 1.0812 1.0921 Frc consts -- 4.5380 4.5283 4.6496 IR Inten -- 21.3136 0.1527 82.8614 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.07 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 1 -0.06 0.00 0.82 0.00 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 7 1 -0.54 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 14 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.42 0.19 0.24 -0.42 -0.20 -0.24 20 1 0.01 0.00 0.01 -0.42 0.19 -0.24 -0.42 0.20 -0.24 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.35 -0.18 0.27 -0.34 -0.18 0.27 23 1 0.00 0.00 0.00 0.35 -0.18 -0.27 -0.34 0.18 0.27 55 56 57 A A A Frequencies -- 2692.4419 2698.7580 2701.0773 Red. masses -- 1.0671 1.0555 1.0530 Frc consts -- 4.5575 4.5293 4.5263 IR Inten -- 17.2382 53.0353 35.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 2 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 3 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 4 1 0.00 0.00 0.00 -0.05 0.00 0.37 -0.06 0.00 0.43 5 1 -0.02 -0.28 0.64 -0.01 -0.22 0.49 0.01 0.18 -0.40 6 1 0.02 -0.28 -0.64 -0.01 0.22 0.49 0.01 -0.18 -0.40 7 1 0.00 0.00 0.00 0.50 0.00 -0.16 0.61 0.00 -0.19 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 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 0.00 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 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 21 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 58 59 60 A A A Frequencies -- 2717.2133 2718.6378 2745.8721 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6725 IR Inten -- 94.7692 2.7218 28.2482 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 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 -0.02 0.04 0.00 0.04 -0.09 0.00 0.00 0.00 6 1 0.00 -0.02 -0.04 0.00 -0.04 -0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 14 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.03 15 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 16 1 0.03 0.02 0.01 0.05 0.04 0.02 0.00 0.00 0.00 17 1 -0.03 0.02 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 18 1 0.02 -0.70 0.01 -0.02 0.69 -0.01 0.00 0.05 0.00 19 1 0.03 0.01 0.01 -0.04 -0.02 -0.02 0.40 0.16 0.20 20 1 -0.03 0.01 -0.01 -0.04 0.02 -0.02 -0.40 0.16 -0.20 21 1 -0.02 -0.70 -0.01 -0.02 -0.69 -0.01 0.00 0.05 0.00 22 1 0.03 0.01 -0.02 0.04 0.02 -0.03 0.40 0.18 -0.27 23 1 -0.03 0.01 0.02 0.04 -0.02 -0.03 -0.40 0.18 0.28 61 62 63 A A A Frequencies -- 2746.2593 2764.8596 2777.5180 Red. masses -- 1.0450 1.0716 1.0845 Frc consts -- 4.6436 4.8267 4.9294 IR Inten -- 42.3967 96.0786 89.2102 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 11 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.03 0.02 0.01 0.50 0.42 0.25 0.50 0.42 0.25 17 1 0.03 -0.02 0.01 -0.50 0.42 -0.25 0.50 -0.42 0.25 18 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 19 1 0.40 0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 1 0.40 -0.16 0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 21 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 22 1 -0.40 -0.18 0.28 0.00 0.00 0.00 0.02 0.01 -0.01 23 1 -0.40 0.18 0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.052521525.729361672.01100 X 0.99997 0.00000 0.00807 Y 0.00000 1.00000 -0.00002 Z -0.00807 0.00002 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09581 0.05677 0.05180 Rotational constants (GHZ): 1.99628 1.18287 1.07938 Zero-point vibrational energy 484550.0 (Joules/Mol) 115.81023 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.82 194.89 321.30 330.58 476.86 (Kelvin) 502.06 534.76 656.52 769.65 820.50 895.03 994.51 1076.41 1142.32 1189.72 1288.08 1305.44 1330.47 1374.90 1389.60 1394.62 1425.72 1435.93 1489.32 1508.79 1518.45 1548.04 1561.03 1568.27 1573.41 1607.01 1625.94 1635.38 1648.66 1673.34 1719.25 1741.99 1745.62 1752.72 1770.75 1786.19 1818.05 1821.47 1847.20 1852.54 1856.77 1864.63 1870.52 1870.92 1910.52 2504.53 3822.12 3835.94 3867.63 3873.82 3882.91 3886.24 3909.46 3911.51 3950.69 3951.25 3978.01 3996.22 Zero-point correction= 0.184555 (Hartree/Particle) Thermal correction to Energy= 0.192918 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151494 Sum of electronic and zero-point Energies= 0.070913 Sum of electronic and thermal Energies= 0.079276 Sum of electronic and thermal Enthalpies= 0.080221 Sum of electronic and thermal Free Energies= 0.037852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.067 89.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.224 Vibrational 119.281 29.105 18.981 Vibration 1 0.605 1.946 3.389 Vibration 2 0.613 1.918 2.867 Vibration 3 0.649 1.806 1.932 Vibration 4 0.652 1.796 1.881 Vibration 5 0.714 1.613 1.253 Vibration 6 0.726 1.577 1.171 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.347 0.777 Vibration 9 0.890 1.173 0.576 Vibration 10 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.207872D-69 -69.682203 -160.449203 Total V=0 0.161133D+16 15.207185 35.015837 Vib (Bot) 0.518699D-83 -83.285084 -191.770994 Vib (Bot) 1 0.198284D+01 0.297287 0.684528 Vib (Bot) 2 0.150298D+01 0.176952 0.407447 Vib (Bot) 3 0.884528D+00 -0.053288 -0.122701 Vib (Bot) 4 0.857292D+00 -0.066871 -0.153977 Vib (Bot) 5 0.563248D+00 -0.249301 -0.574036 Vib (Bot) 6 0.529089D+00 -0.276471 -0.636599 Vib (Bot) 7 0.489271D+00 -0.310450 -0.714838 Vib (Bot) 8 0.373885D+00 -0.427262 -0.983807 Vib (Bot) 9 0.297594D+00 -0.526376 -1.212026 Vib (Bot) 10 0.269807D+00 -0.568947 -1.310049 Vib (V=0) 0.402072D+02 1.604304 3.694046 Vib (V=0) 1 0.254491D+01 0.405672 0.934093 Vib (V=0) 2 0.208396D+01 0.318890 0.734271 Vib (V=0) 3 0.151607D+01 0.180718 0.416119 Vib (V=0) 4 0.149245D+01 0.173899 0.400416 Vib (V=0) 5 0.125316D+01 0.098006 0.225667 Vib (V=0) 6 0.122797D+01 0.089186 0.205359 Vib (V=0) 7 0.119956D+01 0.079023 0.181956 Vib (V=0) 8 0.112433D+01 0.050894 0.117189 Vib (V=0) 9 0.108186D+01 0.034171 0.078683 Vib (V=0) 10 0.106815D+01 0.028633 0.065929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.543628D+06 5.735302 13.206020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294167 -0.000002208 0.000342636 2 6 0.000020353 0.000003404 -0.000073301 3 6 0.000019773 -0.000001968 -0.000075744 4 1 -0.000088346 -0.000000465 0.000017295 5 1 -0.000000644 0.000001352 -0.000005687 6 1 -0.000001071 -0.000000995 -0.000005656 7 1 -0.000008986 -0.000000157 0.000090324 8 8 0.000122561 0.000054465 -0.000233222 9 8 0.000121094 -0.000056694 -0.000224100 10 6 -0.000023620 -0.000001522 0.000114113 11 6 -0.000023954 -0.000000520 0.000112172 12 6 0.000050061 -0.000000741 -0.000026055 13 6 0.000028595 0.000003460 -0.000020475 14 6 0.000033035 0.000000002 -0.000019633 15 6 0.000051283 0.000002285 -0.000023173 16 1 -0.000007345 -0.000000143 0.000020804 17 1 -0.000007554 -0.000000073 0.000020355 18 1 0.000005185 -0.000000242 -0.000003187 19 1 -0.000000939 0.000002204 0.000002509 20 1 -0.000000519 -0.000001381 0.000002281 21 1 0.000005411 -0.000000118 -0.000002855 22 1 0.000000305 0.000000793 -0.000004542 23 1 -0.000000511 -0.000000739 -0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342636 RMS 0.000077054 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 --- 0.00179 0.00201 0.00404 0.00864 0.01055 Eigenvalues --- 0.01285 0.01959 0.03452 0.03671 0.03782 Eigenvalues --- 0.04179 0.04318 0.04664 0.04753 0.04849 Eigenvalues --- 0.04877 0.04897 0.05175 0.05641 0.05779 Eigenvalues --- 0.05786 0.06628 0.06683 0.08016 0.08407 Eigenvalues --- 0.09498 0.11006 0.11195 0.12012 0.12494 Eigenvalues --- 0.13824 0.14205 0.15711 0.17901 0.18180 Eigenvalues --- 0.19211 0.21818 0.23999 0.28304 0.34599 Eigenvalues --- 0.37700 0.37717 0.41025 0.48972 0.49028 Eigenvalues --- 0.52993 0.56258 0.58232 0.59522 0.59963 Eigenvalues --- 0.61969 0.62436 0.63051 0.63221 0.64926 Eigenvalues --- 0.65795 0.66235 0.67734 0.68721 0.71958 Eigenvalues --- 0.73724 0.75294 1.44109 Angle between quadratic step and forces= 57.01 degrees. Linear search not attempted -- first point. TrRot= 0.002255 -0.000025 -0.006925 -0.013374 0.000999 0.013371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.20255 -0.00029 0.00000 -0.03332 -0.03103 1.17153 Y1 2.30203 0.00000 0.00000 -0.00050 -0.00053 2.30150 Z1 0.00000 0.00034 0.00000 0.02778 0.01972 0.01972 X2 -2.34335 0.00002 0.00000 -0.00034 -0.00034 -2.34368 Y2 3.77401 0.00000 0.00000 0.00072 0.00073 3.77474 Z2 -2.25378 -0.00007 0.00000 -0.01374 -0.01827 -2.27205 X3 -2.34350 0.00002 0.00000 -0.00050 -0.00051 -2.34401 Y3 0.83182 0.00000 0.00000 -0.00047 -0.00046 0.83136 Z3 -2.25490 -0.00008 0.00000 -0.01411 -0.01868 -2.27358 X4 0.91786 -0.00009 0.00000 -0.12076 -0.11643 0.80143 Y4 2.30179 0.00000 0.00000 -0.00126 -0.00131 2.30048 Z4 2.05728 0.00002 0.00000 0.01574 0.00804 2.06532 X5 -2.23954 0.00000 0.00000 -0.00841 -0.01031 -2.24984 Y5 4.62830 0.00000 0.00000 0.00213 0.00217 4.63046 Z5 -4.16032 -0.00001 0.00000 -0.01333 -0.01794 -4.17826 X6 -2.23895 0.00000 0.00000 -0.00950 -0.01142 -2.25037 Y6 -0.02101 0.00000 0.00000 -0.00144 -0.00140 -0.02241 Z6 -4.16204 -0.00001 0.00000 -0.01396 -0.01864 -4.18068 X7 3.18321 -0.00001 0.00000 -0.00768 -0.00594 3.17727 Y7 2.30180 0.00000 0.00000 -0.00018 -0.00021 2.30160 Z7 -0.62958 0.00009 0.00000 0.11099 0.10092 -0.52866 X8 0.00867 0.00012 0.00000 0.01069 0.01184 0.02050 Y8 0.11024 0.00005 0.00000 0.00457 0.00456 0.11481 Z8 -1.07651 -0.00023 0.00000 -0.03245 -0.03940 -1.11591 X9 0.00942 0.00012 0.00000 0.01038 0.01154 0.02096 Y9 4.49445 -0.00006 0.00000 -0.00488 -0.00489 4.48956 Z9 -1.07601 -0.00022 0.00000 -0.03072 -0.03761 -1.11361 X10 -6.95715 -0.00002 0.00000 0.00013 0.00043 -6.95672 Y10 1.03550 0.00000 0.00000 -0.00018 -0.00015 1.03534 Z10 -1.97598 0.00011 0.00000 0.01105 0.01109 -1.96489 X11 -6.95680 -0.00002 0.00000 0.00005 0.00036 -6.95644 Y11 3.57155 0.00000 0.00000 -0.00013 -0.00011 3.57144 Z11 -1.97443 0.00011 0.00000 0.01076 0.01084 -1.96359 X12 -4.65770 0.00005 0.00000 0.00697 0.00849 -4.64921 Y12 4.76364 0.00000 0.00000 -0.00001 -0.00001 4.76362 Z12 -0.74189 -0.00003 0.00000 -0.00217 -0.00438 -0.74628 X13 -4.51371 0.00003 0.00000 0.01547 0.01974 -4.49397 Y13 3.75972 0.00000 0.00000 0.00042 0.00038 3.76010 Z13 2.00729 -0.00002 0.00000 -0.00234 -0.00472 2.00257 X14 -4.51451 0.00003 0.00000 0.01597 0.02024 -4.49428 Y14 0.84191 0.00000 0.00000 0.00019 0.00015 0.84206 Z14 2.00568 -0.00002 0.00000 -0.00220 -0.00462 2.00106 X15 -4.65851 0.00005 0.00000 0.00726 0.00877 -4.64974 Y15 -0.15878 0.00000 0.00000 0.00019 0.00018 -0.15860 Z15 -0.74468 -0.00002 0.00000 -0.00186 -0.00414 -0.74881 X16 -8.41799 -0.00001 0.00000 -0.00442 -0.00487 -8.42287 Y16 -0.16819 0.00000 0.00000 -0.00030 -0.00027 -0.16846 Z16 -2.72985 0.00002 0.00000 0.02012 0.02161 -2.70824 X17 -8.41732 -0.00001 0.00000 -0.00458 -0.00501 -8.42233 Y17 4.77657 0.00000 0.00000 -0.00028 -0.00025 4.77632 Z17 -2.72680 0.00002 0.00000 0.01954 0.02110 -2.70570 X18 -4.70548 0.00001 0.00000 0.00698 0.00849 -4.69699 Y18 6.85515 0.00000 0.00000 0.00002 0.00002 6.85517 Z18 -0.76231 0.00000 0.00000 -0.00223 -0.00437 -0.76668 X19 -2.78932 0.00000 0.00000 0.01521 0.02039 -2.76892 Y19 4.50285 0.00000 0.00000 0.00297 0.00292 4.50576 Z19 2.92043 0.00000 0.00000 -0.00458 -0.00867 2.91176 X20 -2.79067 0.00000 0.00000 0.01612 0.02129 -2.76938 Y20 0.09682 0.00000 0.00000 -0.00167 -0.00173 0.09509 Z20 2.91827 0.00000 0.00000 -0.00465 -0.00880 2.90947 X21 -4.70701 0.00001 0.00000 0.00755 0.00904 -4.69797 Y21 -2.25025 0.00000 0.00000 0.00014 0.00014 -2.25011 Z21 -0.76755 0.00000 0.00000 -0.00156 -0.00382 -0.77136 X22 -6.13087 0.00000 0.00000 0.01774 0.02310 -6.10777 Y22 0.10921 0.00000 0.00000 0.00101 0.00096 0.11017 Z22 3.10067 0.00000 0.00000 0.00143 0.00061 3.10129 X23 -6.12946 0.00000 0.00000 0.01677 0.02214 -6.10732 Y23 4.49207 0.00000 0.00000 -0.00083 -0.00088 4.49119 Z23 3.10342 0.00000 0.00000 0.00087 0.00011 3.10353 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.116430 0.001800 NO RMS Displacement 0.022378 0.001200 NO Predicted change in Energy=-3.270035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C9H12O2|VRT114|22-Nov-201 6|0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.63636363,1.2181818,0.|C,-1.24004537,1.9971198,-1.192 651|C,-1.24012537,0.4401798,-1.193241|H,0.48571263,1.2180538,1.088664| H,-1.18511137,2.4491898,-2.201547|H,-1.18480237,-0.0111182,-2.202457|H ,1.68447963,1.2180618,-0.333159|O,0.00458763,0.0583388,-0.569666|O,0.0 0498663,2.3783618,-0.569399|C,-3.68156437,0.5479608,-1.045646|C,-3.681 38237,1.8899818,-1.044824|C,-2.46474937,2.5208078,-0.392593|C,-2.38855 337,1.9895558,1.062212|C,-2.38897837,0.4455188,1.061359|C,-2.46517937, -0.0840232,-0.394066|H,-4.45461037,-0.0890042,-1.444574|H,-4.45425237, 2.5276528,-1.442961|H,-2.49003037,3.6275898,-0.403395|H,-1.47604337,2. 3828038,1.545425|H,-1.47675837,0.0512348,1.544283|H,-2.49084237,-1.190 7822,-0.406168|H,-3.24431637,0.0577898,1.640805|H,-3.24357037,2.377100 8,1.642257||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136421|RMSD=2.85 8e-009|RMSF=7.705e-005|ZeroPoint=0.1845554|Thermal=0.1929185|Dipole=-0 .6138778,0.0000583,0.1261413|DipoleDeriv=0.2952262,0.0000458,0.1926025 ,0.0000879,0.812947,0.0000936,0.2962912,0.0001074,0.3323217,0.6902009, 0.0510621,0.1033061,0.0919978,0.0399005,0.1390234,0.1744144,0.1462705, 0.0619579,0.6898919,-0.0511428,0.1035337,-0.0921372,0.0400529,-0.13902 42,0.1746666,-0.1461481,0.0620216,0.0316696,-0.0000085,-0.0176042,-0.0 000254,-0.0238,-0.0000241,0.0167052,-0.0000253,0.1231042,0.0034743,0.0 164931,-0.0160152,0.0153881,0.1022757,-0.0721173,-0.0099171,-0.0695553 ,0.1699719,0.0034509,-0.0164812,-0.0160731,-0.0153831,0.102134,0.07204 64,-0.0099879,0.0694956,0.1700235,0.2035,-0.0000233,-0.0210067,-0.0000 083,0.0504386,0.0000089,-0.0779263,0.0000137,0.0478921,-0.8848329,-0.1 157802,-0.1591046,-0.0849868,-0.5729046,-0.0591566,-0.2999337,-0.03961 32,-0.4872492,-0.8848756,0.1158568,-0.1588743,0.0850761,-0.5730684,0.0 591571,-0.2998194,0.0394759,-0.4870797,-0.1854505,-0.0922052,0.0229751 ,-0.1741135,-0.1971407,-0.0843116,0.051438,-0.1278907,-0.2016655,-0.18 53629,0.0921681,0.0230888,0.1740536,-0.1974566,0.0843044,0.0516942,0.1 278755,-0.2014257,-0.1218126,0.0447831,-0.0481009,0.0172389,-0.2179087 ,0.010212,-0.0429823,0.0246254,-0.0325786,-0.3236152,-0.0446515,0.0178 844,-0.0110205,-0.1790028,-0.1136758,0.0198779,-0.1194906,-0.2595479,- 0.3236051,0.0447191,0.017919,0.0110837,-0.1792802,0.1137643,0.0199042, 0.1195843,-0.2592711,-0.1217479,-0.0448239,-0.0481863,-0.0172414,-0.21 77879,-0.0104335,-0.0430351,-0.0248436,-0.0326651,0.1829882,0.1144532, 0.010017,0.0839371,0.1609558,0.0415852,0.0075671,0.0602096,0.1627885,0 .1829345,-0.1144729,0.0098692,-0.0839554,0.1611342,-0.0415861,0.007445 8,-0.0602112,0.1626636,0.0715323,0.0207662,0.0024958,-0.0220999,0.2254 83,-0.0054245,0.0020839,0.0147536,0.0755516,0.1541541,0.0222631,0.0190 641,0.0245781,0.1150445,0.0414803,-0.0072145,0.020663,0.1292622,0.1541 75,-0.0223336,0.0190649,-0.0246081,0.1151656,-0.041511,-0.0072505,-0.0 206862,0.1292225,0.0715234,-0.0207054,0.0024689,0.0221418,0.2254891,0. 0056063,0.0021005,-0.0145878,0.0755442,0.1482867,0.0135853,-0.0296776, 0.0208379,0.1036581,-0.0347317,-0.0130486,-0.0380956,0.1295295,0.14826 69,-0.0135673,-0.0296804,-0.0208417,0.1035979,0.0347146,-0.0130601,0.0 380732,0.1296253|Polar=70.9913647,-0.0000667,75.8107612,6.5575123,0.01 01746,53.4736707|HyperPolar=-48.668513,-0.0018942,-12.3618274,0.008586 ,-6.5761205,-0.0017192,-6.2992338,-5.3160739,0.0021047,-10.9336568|PG= C01 [X(C9H12O2)]|NImag=0||0.47927627,-0.00002917,0.36972543,0.04244162 ,-0.00003066,0.43103327,-0.03473504,0.03695245,-0.02192108,0.45365794, 0.02809725,0.01434712,0.01118224,-0.02268753,0.44849952,-0.02282872,0. 01140432,-0.01923156,0.00537546,-0.04227638,0.43968769,-0.03474679,-0. 03692523,-0.02193240,-0.04142503,0.00061343,0.00407146,0.45363164,-0.0 2806707,0.01438238,-0.01117633,-0.00062105,-0.15726112,0.00145372,0.02 269488,0.44844530,-0.02283113,-0.01139989,-0.01924652,0.00407107,-0.00 154066,-0.05552001,0.00536786,0.04226702,0.43975251,-0.04138664,-0.000 00160,0.03312614,0.00061953,0.00102605,-0.00100098,0.00062061,-0.00102 786,-0.00100175,0.04430354,-0.00000036,-0.02831562,0.00001864,-0.00298 356,-0.00209003,0.00287269,0.00298419,-0.00209228,-0.00287214,0.000005 74,0.04742183,0.02756522,0.00002061,-0.20017964,-0.00043190,0.00045600 ,-0.00106030,-0.00043027,-0.00045683,-0.00106218,-0.02134997,-0.000026 29,0.25444217,-0.00189827,-0.00388570,-0.00358043,-0.02883821,-0.00634 016,0.01294922,0.00401010,-0.00062481,0.00067570,-0.00036708,0.0008236 3,-0.00005564,0.05141482,-0.00079491,-0.00272481,-0.00077959,-0.003634 49,-0.06370793,0.06612695,-0.00161841,-0.02250828,0.02213884,-0.000077 05,0.00032573,0.00002985,0.00269038,0.07939392,-0.00094357,-0.00136493 ,-0.00219351,0.01042835,0.06523352,-0.17576899,0.00017421,0.00977016,- 0.00216232,-0.00011497,0.00038770,-0.00019502,-0.00639702,-0.07996992, 0.22652178,-0.00189207,0.00388665,-0.00357883,0.00401006,0.00062620,0. 00067608,-0.02884764,0.00635346,0.01301107,-0.00036733,-0.00082351,-0. 00005599,0.00029787,-0.00009011,-0.00009040,0.05141659,0.00079243,-0.0 0272672,0.00078150,0.00162600,-0.02248699,-0.02215525,0.00365017,-0.06 360778,-0.06604059,0.00007739,0.00032655,-0.00002945,0.00009060,-0.000 54906,-0.00017114,-0.00271795,0.07927362,-0.00094101,0.00136485,-0.002 19528,0.00017645,-0.00978543,-0.00218622,0.01048918,-0.06514663,-0.175 86037,-0.00011522,-0.00038782,-0.00019528,-0.00009023,0.00017000,0.000 76272,-0.00646691,0.07985537,0.22663681,-0.18749386,0.00001670,0.05342 026,-0.00116595,0.00144409,0.00076076,-0.00116676,-0.00144460,0.000760 59,-0.00518805,0.00000087,0.00759358,0.00013509,0.00004571,-0.00010768 ,0.00013529,-0.00004575,-0.00010747,0.24437993,0.00001533,-0.03508224, -0.00000503,0.00068073,-0.00458849,-0.00185262,-0.00068315,-0.00458614 ,0.00185368,-0.00000123,0.00671395,0.00000125,0.00015560,0.00008053,-0 .00000439,-0.00015469,0.00007997,0.00000486,-0.00002489,0.04637152,0.0 5956562,-0.00000755,-0.05501262,-0.00036751,0.00169251,0.00029866,-0.0 0036827,-0.00169270,0.00029941,0.02072833,-0.00000118,-0.00990207,-0.0 0015949,-0.00009936,0.00007610,-0.00015924,0.00009918,0.00007631,-0.05 530348,0.00000726,0.05716395,-0.08360505,-0.04163439,-0.04257779,-0.02 186256,0.02857768,-0.01283604,-0.15671549,0.05279713,-0.07054096,0.001 23612,-0.01045254,-0.00638234,0.00033945,0.00155909,0.00087459,-0.0155 2473,0.00104595,-0.02029410,-0.02459857,-0.02818940,-0.01172607,0.3348 1387,-0.04706377,-0.16243466,-0.06398147,0.02099870,-0.03285701,0.0129 8992,0.05046006,-0.07681696,0.01547349,-0.00686228,-0.01104033,-0.0166 6682,-0.00115241,-0.00145717,-0.00118366,-0.00984960,0.00774636,-0.005 52253,-0.01567758,-0.00482761,-0.00242820,0.00338513,0.35366111,-0.040 33414,-0.05784656,-0.06651392,-0.01384754,0.01365963,-0.00245196,-0.06 372754,0.01864324,-0.06411344,-0.01541993,-0.02626941,-0.02113159,0.00 036294,0.00046354,0.00054825,-0.02859371,0.00161747,-0.02439738,-0.003 40086,-0.00409643,0.00369876,0.15654263,0.06032213,0.15710154,-0.08358 368,0.04161777,-0.04254149,-0.15682642,-0.05276844,-0.07052584,-0.0218 7662,-0.02857449,-0.01285282,0.00124381,0.01044693,-0.00637181,-0.0155 3945,-0.00102416,-0.02029698,0.00033954,-0.00155866,0.00087377,-0.0245 8751,0.02820212,-0.01171926,0.01301964,0.01053930,0.00688380,0.3349107 7,0.04704672,-0.16249770,0.06399313,-0.05043263,-0.07676522,-0.0154300 9,-0.02099957,-0.03283457,-0.01299226,0.00686221,-0.01106058,0.0166707 3,0.00988039,0.00774256,0.00554777,0.00115022,-0.00145485,0.00118200,0 .01568518,-0.00484046,0.00242978,-0.01057050,-0.07692920,-0.00654315,- 0.00340124,0.35369333,-0.04029280,0.05786032,-0.06649281,-0.06372360,- 0.01860413,-0.06408274,-0.01386427,-0.01366447,-0.00246501,-0.01540821 ,0.02627799,-0.02112015,-0.02859238,-0.00159142,-0.02437772,0.00036375 ,-0.00046338,0.00054847,-0.00339613,0.00409156,0.00370047,0.00688025,0 .00651718,0.00964489,0.15647685,-0.06037115,0.15702401,-0.00045982,0.0 0041291,0.00024836,-0.00479696,-0.00337348,-0.00053334,-0.04398592,0.0 0389030,-0.00031677,-0.00000839,0.00007177,0.00009954,0.00001795,0.000 03600,-0.00019458,-0.00068983,0.00054475,0.00024286,-0.00003141,-0.000 14779,-0.00014122,-0.00311725,-0.00157115,0.00080453,-0.00037701,0.000 25818,0.00011555,0.42654020,-0.00006738,0.00003976,0.00047356,-0.00206 225,-0.00279139,0.00002256,0.00351291,0.00680489,-0.00222104,0.0000195 4,0.00003550,0.00004239,-0.00007144,0.00021008,0.00018052,-0.00001434, -0.00045487,0.00007448,0.00007549,-0.00006366,0.00000047,-0.00175088,0 .00003163,-0.00062925,-0.00037532,0.00008215,-0.00029627,0.03276532,0. 84422719,0.00029736,-0.00134634,-0.00046368,0.00054503,-0.00014233,0.0 0070599,0.00064091,-0.00402153,0.00600666,0.00005972,0.00001821,-0.000 08487,-0.00003951,0.00001154,-0.00007663,0.00064631,0.00019955,-0.0005 0378,0.00000369,0.00018227,0.00005355,0.00295226,0.00120383,0.00123137 ,-0.00067347,0.00044489,-0.00004064,0.14107296,0.01680079,0.23080167,- 0.00045952,-0.00041241,0.00024841,-0.04399641,-0.00387238,-0.00030991, -0.00479216,0.00337283,-0.00053053,-0.00000842,-0.00007186,0.00009956, -0.00069253,-0.00054608,0.00024348,0.00001835,-0.00003593,-0.00019460, -0.00003141,0.00014776,-0.00014116,-0.00037703,-0.00025793,0.00011519, -0.00311646,0.00157003,0.00080718,-0.06339749,0.01155236,-0.00278713,0 .42654755,0.00006679,0.00003837,-0.00047319,-0.00349971,0.00680053,0.0 0222338,0.00206047,-0.00279224,-0.00002713,-0.00001959,0.00003559,-0.0 0004230,0.00001292,-0.00045394,-0.00007375,0.00007174,0.00021038,-0.00 018025,-0.00007549,-0.00006348,-0.00000053,0.00037585,0.00008222,0.000 29642,0.00174933,0.00003256,0.00062709,-0.01168875,-0.57999485,-0.0067 0928,-0.03281732,0.84428102,0.00029746,0.00134702,-0.00046386,0.000642 58,0.00402181,0.00601606,0.00054696,0.00013816,0.00070589,0.00005970,- 0.00001815,-0.00008494,0.00064767,-0.00019870,-0.00050427,-0.00003943, -0.00001147,-0.00007669,0.00000354,-0.00018243,0.00005356,-0.00067322, -0.00044503,-0.00004100,0.00295634,-0.00120503,0.00123020,-0.00279981, 0.00607194,-0.05918148,0.14101764,-0.01610066,0.23074690,-0.00303456,- 0.00147587,0.00225695,-0.10829315,0.02672253,0.04749950,-0.00362103,0. 01757786,0.00440229,0.00016930,-0.00035555,0.00011271,-0.00683704,0.00 241564,0.01502733,-0.00002433,-0.00013617,0.00020515,-0.00022333,0.000 62276,-0.00021821,0.00030023,-0.00059576,0.00036916,-0.04308250,0.0042 0463,-0.00119240,-0.00573790,-0.03125688,-0.00638293,-0.15503027,-0.03 892239,-0.05044118,0.43791745,-0.00075134,-0.00196404,0.00055904,0.036 00471,-0.06954675,-0.02266541,0.02091039,-0.02324485,-0.01591538,-0.00 002896,-0.00012368,-0.00004443,-0.00233298,0.00542290,0.00297234,-0.00 007564,-0.00201302,0.00044808,-0.00013025,0.00032910,-0.00005919,0.001 44345,-0.00147870,0.00061941,-0.00177908,0.00600084,0.00007777,-0.0305 0979,-0.03632082,-0.01592014,-0.05879241,-0.08273231,-0.03129645,0.019 97086,0.51392992,-0.00167970,-0.00055981,0.00076244,0.04941255,-0.0217 3037,-0.08795442,0.00583844,-0.00969161,0.00137052,0.00000598,-0.00022 578,0.00012769,0.02205983,-0.00475081,-0.02177604,0.00016033,0.0001694 4,-0.00001890,-0.00010888,0.00047532,-0.00025171,-0.00027651,-0.000409 44,-0.00024723,-0.00201074,0.00467615,0.00706400,-0.00617758,-0.017943 88,0.00309432,-0.05122406,-0.02072642,-0.08337887,0.01496580,0.0117506 8,0.43341007,-0.00101401,-0.00073316,-0.00020539,-0.00375881,-0.003328 14,0.02264431,-0.00101247,0.00049583,0.00131473,-0.00044274,0.00028587 ,-0.00001915,-0.00189999,0.00095679,0.00107917,0.00004221,0.00000082,- 0.00011104,0.00016419,-0.00007480,0.00014698,0.00077271,0.00081447,0.0 0086737,-0.00125871,-0.00020504,0.00237384,-0.00110763,-0.00200484,-0. 00341864,-0.00716365,0.00101806,-0.02556802,-0.05339327,0.00318932,-0. 00671995,0.42852718,0.00015394,-0.00017088,-0.00026569,-0.00191832,0.0 0451860,-0.00314714,0.00077702,-0.00049095,-0.00132544,0.00006828,0.00 001551,-0.00003338,0.00083773,-0.00023785,-0.00040328,-0.00008645,0.00 001511,0.00011837,-0.00004686,-0.00000019,-0.00000393,0.00058649,0.000 03124,-0.00001683,-0.00004300,0.00067745,0.00099128,-0.00074677,-0.003 56547,-0.00259275,0.00217042,0.00812463,-0.00416906,0.00035779,-0.0695 4076,0.03223104,0.00247459,0.44616092,0.00004418,-0.00027261,-0.000122 25,0.01562560,0.00134242,-0.03128283,0.00052587,-0.00140464,-0.0018455 2,-0.00004025,-0.00000559,-0.00007478,0.00134705,-0.00077470,-0.000595 95,-0.00002376,0.00013393,0.00011634,-0.00007399,0.00004258,0.00000798 ,0.00075342,0.00000761,0.00023177,0.00080730,0.00040455,-0.00044340,-0 .00339167,-0.00106157,-0.00294080,-0.02188256,-0.00341710,-0.03027251, -0.00275989,0.04087593,-0.15619566,0.00037219,0.01730852,0.44524584,-0 .00101015,0.00073501,-0.00020518,-0.00101326,-0.00049627,0.00131468,-0 .00376444,0.00330341,0.02265450,-0.00043981,-0.00028471,-0.00001991,0. 00004213,-0.00000077,-0.00011109,-0.00190103,-0.00095737,0.00107763,0. 00016410,0.00007468,0.00014651,-0.00126355,0.00020346,0.00237757,0.000 77355,-0.00081479,0.00086545,-0.00716052,-0.00098218,-0.02556601,-0.00 110673,0.00200850,-0.00341611,0.00318177,0.00125008,-0.00111138,-0.058 84923,-0.00026439,0.00010245,0.42852851,-0.00015322,-0.00017160,0.0002 6543,-0.00077647,-0.00049272,0.00132437,0.00190336,0.00451591,0.003180 75,-0.00006832,0.00001528,0.00003371,0.00008642,0.00001530,-0.00011851 ,-0.00083876,-0.00023862,0.00040298,0.00004692,-0.00000011,0.00000381, 0.00004331,0.00067969,-0.00099109,-0.00058671,0.00003192,0.00001580,-0 .00214068,0.00811697,0.00422239,0.00075023,-0.00357120,0.00259423,0.00 244632,-0.02428891,0.01993042,0.00019319,-0.18259354,-0.00399588,-0.00 246426,0.44619441,0.00004304,0.00027245,-0.00012160,0.00052407,0.00140 454,-0.00184105,0.01563653,-0.00130586,-0.03127821,-0.00003989,0.00000 594,-0.00007498,-0.00002364,-0.00013397,0.00011606,0.00134625,0.000774 54,-0.00059406,-0.00007397,-0.00004267,0.00000799,0.00080948,-0.000404 23,-0.00044618,0.00075203,-0.00000822,0.00023203,-0.02188348,0.0034694 5,-0.03027056,-0.00339061,0.00106253,-0.00293750,0.00031365,0.02759974 ,-0.00594317,0.00010396,0.00385812,-0.05792097,0.00035642,-0.01730751, 0.44521333,-0.00303547,0.00147645,0.00225663,-0.00362774,-0.01758656,0 .00438576,-0.10834516,-0.02676539,0.04748269,0.00016924,0.00035542,0.0 0011302,-0.00002398,0.00013584,0.00020522,-0.00685202,-0.00242963,0.01 503163,-0.00022368,-0.00062311,-0.00021843,-0.04307915,-0.00420250,-0. 00121792,0.00029982,0.00059693,0.00036977,-0.15498897,0.03900195,-0.05 038986,-0.00571919,0.03125307,-0.00634087,-0.00200688,-0.00018291,0.00 010000,0.00318045,-0.00245708,0.00029749,-0.05338987,-0.00035751,-0.00 276224,0.43792604,0.00075399,-0.00196638,-0.00055988,-0.02092178,-0.02 325676,0.01588583,-0.03605190,-0.06957826,0.02266319,0.00002913,-0.000 12376,0.00004419,0.00007536,-0.00201082,-0.00044932,0.00231804,0.00542 175,-0.00295215,0.00013047,0.00032953,0.00005955,0.00178382,0.00600641 ,-0.00007679,-0.00144532,-0.00148085,-0.00062126,0.05886987,-0.0828249 8,0.03131835,0.03050691,-0.03637866,0.01587545,0.00017916,-0.01299499, 0.00030530,-0.00125805,-0.02423533,-0.02762195,-0.00318175,-0.06945410 ,-0.04077782,-0.01995293,0.51396897,-0.00168162,0.00055953,0.00076099, 0.00582147,0.00966472,0.00139531,0.04937224,0.02173063,-0.08788350,0.0 0000616,0.00022549,0.00012776,0.00016035,-0.00017118,-0.00001970,0.022 06830,0.00476877,-0.02175926,-0.00010893,-0.00047532,-0.00025186,-0.00 202722,-0.00468190,0.00706120,-0.00027781,0.00040959,-0.00024753,-0.05 114578,0.02074603,-0.08332278,-0.00613579,0.01790017,0.00313327,0.0000 9915,-0.00031622,-0.00331746,-0.00112032,-0.01995180,-0.00599771,-0.00 671999,-0.03212952,-0.15628631,0.01493393,-0.01164888,0.43336632,-0.00 004325,0.00031012,-0.00012944,-0.00031422,0.00024906,0.00009542,-0.001 03461,0.00050222,-0.00061846,0.00000574,-0.00000161,-0.00002750,-0.000 02648,-0.00008359,0.00001775,-0.00005375,0.00002092,0.00000556,-0.0000 3354,-0.00003250,0.00001980,-0.00008324,-0.00021166,0.00020657,0.00063 081,-0.00019369,0.00027183,-0.13362152,-0.08144142,-0.04752013,0.00044 005,-0.00959930,-0.00301635,0.00180790,0.00016285,-0.00306820,-0.00016 300,-0.00005552,0.00010607,-0.00133819,0.00078053,-0.00024649,-0.02393 303,-0.00640237,-0.01651397,0.15747434,0.00002828,-0.00012704,-0.00010 848,-0.00006425,-0.00003957,-0.00005220,0.00006376,-0.00052233,0.00050 963,-0.00000908,-0.00000424,-0.00002385,-0.00001938,-0.00002314,0.0000 2130,0.00002241,0.00010838,0.00010321,-0.00002713,0.00002233,0.0000216 8,0.00059186,0.00015775,0.00007610,0.00018966,0.00000451,0.00007809,-0 .08064528,-0.10026945,-0.04128508,-0.02296777,-0.03255379,-0.01211035, -0.00007574,-0.00272594,0.00012825,0.00019537,0.00011705,0.00014027,0. 00061146,-0.00045468,0.00049681,0.00560708,0.00572848,0.00232760,0.096 13356,0.13069821,-0.00007998,0.00025751,0.00010602,-0.00049826,-0.0001 7533,-0.00034635,-0.00006647,0.00084315,-0.00086128,-0.00002460,-0.000 00941,0.00002145,0.00005392,-0.00000246,0.00005115,0.00009371,-0.00000 795,0.00007949,-0.00000417,-0.00002193,-0.00000269,-0.00045379,-0.0002 8847,-0.00019699,0.00000989,-0.00001193,-0.00003896,-0.04774397,-0.041 98121,-0.06574535,-0.00255337,-0.00505047,0.00415058,-0.00346074,0.000 09239,0.00627116,0.00091200,0.00053072,0.00026077,0.00027202,-0.000341 85,-0.00054478,-0.01705347,-0.00323242,-0.00075002,0.06983516,0.049501 15,0.05866157,-0.00004328,-0.00030996,-0.00012956,-0.00103507,-0.00050 139,-0.00061879,-0.00031397,-0.00024927,0.00009484,0.00000577,0.000001 62,-0.00002750,-0.00005384,-0.00002094,0.00000551,-0.00002641,0.000083 62,0.00001776,-0.00003352,0.00003249,0.00001982,0.00063053,0.00019347, 0.00027208,-0.00008321,0.00021143,0.00020688,0.00044884,0.00959340,-0. 00300116,-0.13357685,0.08151007,-0.04740843,-0.02393430,0.00643110,-0. 01650613,-0.00133886,-0.00077993,-0.00024734,-0.00016296,0.00005544,0. 00010609,0.00180796,-0.00016041,-0.00306784,0.00030338,0.00015568,0.00 113162,0.15742328,-0.00002815,-0.00012658,0.00010833,-0.00006332,-0.00 052035,-0.00050890,0.00006483,-0.00003974,0.00005269,0.00000913,-0.000 00428,0.00002383,-0.00002250,0.00010847,-0.00010326,0.00001928,-0.0000 2317,-0.00002136,0.00002716,0.00002229,-0.00002166,-0.00018978,0.00000 450,-0.00007811,-0.00059135,0.00015726,-0.00007567,0.02296154,-0.03258 346,0.01206642,0.08071394,-0.10041741,0.04125477,-0.00557764,0.0057272 8,-0.00231512,-0.00061171,-0.00045410,-0.00049656,-0.00019642,0.000117 94,-0.00014051,0.00007874,-0.00272561,-0.00013850,-0.00015728,-0.00055 884,-0.00006787,-0.09622749,0.13087333,-0.00008004,-0.00025781,0.00010 601,-0.00006696,-0.00084277,-0.00086309,-0.00049823,0.00017594,-0.0003 4615,-0.00002458,0.00000940,0.00002148,0.00009381,0.00000785,0.0000793 0,0.00005391,0.00000240,0.00005112,-0.00000413,0.00002198,-0.00000272, 0.00000971,0.00001206,-0.00003902,-0.00045452,0.00028892,-0.00019662,- 0.00252318,0.00500642,0.00417170,-0.04763293,0.04195077,-0.06564250,-0 .01705773,0.00324558,-0.00074688,0.00027130,0.00034183,-0.00054517,0.0 0091153,-0.00053129,0.00026019,-0.00346143,-0.00010227,0.00627063,0.00 113148,0.00006841,-0.00129024,0.06970145,-0.04943164,0.05853744,0.0000 5887,0.00060311,0.00006317,-0.00659434,0.02380848,0.00650675,-0.001601 95,0.00064003,0.00162890,0.00002242,-0.00002899,0.00001163,0.00001193, 0.00032908,0.00022058,0.00003013,0.00028262,-0.00007944,0.00001338,-0. 00003493,0.00001534,-0.00044960,0.00010194,-0.00031825,0.00056675,-0.0 0083629,-0.00015501,-0.00219719,-0.00100602,-0.00129208,-0.00526697,-0 .02453580,-0.00499692,-0.03473507,0.00539280,-0.00021746,0.00323474,0. 00183554,-0.00093337,0.00022281,0.00004302,-0.00020274,-0.00000561,-0. 00011281,-0.00001450,0.00000935,-0.00044143,0.00007694,-0.00009262,-0. 00064285,-0.00020152,0.04658677,0.00001881,-0.00025459,0.00023158,0.01 368154,-0.01733486,-0.00727665,0.00066326,-0.00034244,-0.00030877,0.00 002442,-0.00000597,0.00003887,-0.00002239,0.00034854,-0.00037826,0.000 00158,-0.00008834,-0.00007386,0.00004916,0.00004199,-0.00002766,-0.000 22932,-0.00000135,-0.00009564,-0.00103985,-0.00003709,-0.00049725,-0.0 0071451,-0.00024610,-0.00031662,-0.01147890,-0.02022507,-0.00616879,0. 00354789,-0.21024828,0.00118258,0.00115705,-0.01775918,0.01412838,0.00 000109,-0.00013328,0.00070441,0.00004239,0.00021472,0.00003421,-0.0001 1277,-0.00018813,-0.00007639,-0.00018037,0.00051116,-0.00009835,-0.005 46659,0.26575323,-0.00008565,-0.00004724,-0.00006554,0.00676877,-0.014 43949,-0.00029505,0.00125068,-0.00053704,-0.00082881,-0.00000384,0.000 00961,-0.00001269,0.00045664,-0.00059774,-0.00029781,-0.00003750,-0.00 019783,0.00007187,-0.00001064,0.00001927,0.00001067,0.00004606,-0.0002 1191,0.00009209,-0.00019616,0.00013785,-0.00029271,-0.00138911,-0.0005 2997,-0.00021911,-0.00457985,-0.01295547,0.00056963,-0.00048924,0.0023 9768,-0.03364156,-0.00129723,0.02657222,-0.01030287,-0.00020066,0.0011 9111,-0.00274101,0.00006299,-0.00006162,-0.00004157,0.00002695,-0.0002 3786,-0.00003464,-0.00020991,-0.00034212,0.00016003,-0.00008735,-0.001 94314,0.04850839,-0.00044980,0.00104849,0.00135362,0.00124475,0.000107 45,0.00089410,0.00053343,-0.00013576,0.00014820,-0.00007160,0.00000539 ,-0.00025080,-0.00013533,0.00005370,0.00001829,-0.00006036,-0.00001316 ,0.00000478,-0.00009552,0.00005214,-0.00008000,-0.00076181,-0.00040309 ,-0.00051313,-0.00041136,-0.00028786,-0.00129033,-0.00000100,0.0001329 6,0.00008493,-0.00009480,-0.00005952,-0.00008437,-0.00356278,0.0003803 4,-0.01211030,-0.15730935,-0.05284230,-0.06520804,-0.00186307,-0.00990 514,-0.00266741,-0.00000946,0.00026813,0.00006116,-0.00003449,-0.00001 965,-0.00004539,0.00000163,0.00001937,-0.00006245,0.00004447,0.0003776 6,-0.00022200,0.18745453,0.00030194,0.00017433,-0.00051748,0.00035517, 0.00014998,-0.00046702,0.00009230,-0.00002599,-0.00001749,0.00035891,- 0.00001644,0.00006417,-0.00000453,0.00002755,-0.00005257,-0.00000598,- 0.00001157,-0.00001560,0.00005187,0.00000678,0.00005534,-0.00016110,-0 .00007595,0.00009014,0.00004725,-0.00042948,-0.00027571,0.00000928,0.0 0015663,0.00012877,-0.00006400,-0.00030251,0.00107727,0.00446755,0.004 46540,0.00370054,-0.05150123,-0.05483023,-0.02710976,-0.02243757,-0.02 546599,-0.01108607,-0.00006010,-0.00162922,0.00014181,-0.00000201,-0.0 0003713,-0.00010523,0.00007840,0.00010470,-0.00005793,0.00036624,0.000 11576,0.00061988,0.06478783,0.07553677,0.00080335,-0.00079301,-0.00025 547,0.00004870,-0.00056509,-0.00150937,-0.00001684,-0.00014179,-0.0000 0892,0.00025635,-0.00009233,0.00019920,-0.00018838,0.00008953,0.000038 28,-0.00001210,0.00000779,-0.00005166,0.00006662,-0.00000049,-0.000013 58,0.00001170,0.00021712,0.00004887,-0.00033851,0.00033043,0.00008141, 0.00011475,-0.00023781,-0.00004683,-0.00001455,0.00100650,-0.00270506, -0.02391439,-0.00210238,-0.02743301,-0.06363213,-0.02767094,-0.0661515 5,-0.00343887,-0.00509623,0.00195735,-0.00009690,0.00014481,-0.0004523 8,-0.00005488,0.00001721,0.00018719,-0.00029784,-0.00011013,0.00006167 ,-0.00039272,0.00041789,-0.00033825,0.08365743,0.03302683,0.08984984,- 0.00044823,-0.00104903,0.00134847,0.00053334,0.00013556,0.00014762,0.0 0124438,-0.00010850,0.00089531,-0.00007550,-0.00000774,-0.00024799,-0. 00006032,0.00001321,0.00000483,-0.00013540,-0.00005368,0.00001811,-0.0 0009535,-0.00005208,-0.00007981,-0.00041077,0.00028958,-0.00129073,-0. 00076167,0.00040352,-0.00051238,-0.00009492,0.00005970,-0.00008432,-0. 00000102,-0.00013307,0.00008468,-0.00000949,-0.00026919,0.00006109,-0. 00184454,0.00989410,-0.00265114,-0.15723265,0.05296616,-0.06514901,-0. 00355836,-0.00036270,-0.01210922,0.00000163,-0.00001928,-0.00006249,-0 .00003448,0.00001973,-0.00004537,0.00001512,0.00004679,0.00007604,0.00 096825,-0.00035793,0.00011013,0.18735671,-0.00030129,0.00017300,0.0005 1608,-0.00009265,-0.00002614,0.00001709,-0.00035583,0.00014862,0.00046 909,-0.00036046,-0.00001767,-0.00006337,0.00000601,-0.00001160,0.00001 564,0.00000484,0.00002765,0.00005254,-0.00005190,0.00000674,-0.0000553 1,-0.00004665,-0.00042958,0.00027531,0.00016109,-0.00007585,-0.0000896 8,0.00006406,-0.00030018,-0.00107450,-0.00000936,0.00015668,-0.0001286 9,0.00005938,-0.00162966,-0.00014309,0.02242586,-0.02550143,0.01106130 ,0.05162213,-0.05494820,0.02716594,-0.00443540,0.00446977,-0.00365898, -0.00007805,0.00010456,0.00005804,0.00000208,-0.00003726,0.00010503,-0 .00000135,-0.00010372,0.00025100,0.00035677,-0.00058194,0.00020582,-0. 06493447,0.07568326,0.00080127,0.00079267,-0.00025263,-0.00001687,0.00 014167,-0.00000822,0.00004886,0.00056698,-0.00150924,0.00025545,0.0000 9207,0.00019886,-0.00001211,-0.00000774,-0.00005164,-0.00018841,-0.000 08948,0.00003817,0.00006649,0.00000043,-0.00001371,-0.00033790,-0.0003 3099,0.00008012,0.00001192,-0.00021734,0.00004835,-0.00001443,-0.00100 350,-0.00270747,0.00011485,0.00023812,-0.00004678,-0.00009707,-0.00014 617,-0.00045280,-0.00341128,0.00506928,0.00197438,-0.06357466,0.027726 88,-0.06611172,-0.02391395,0.00215129,-0.02744146,-0.00029786,0.000110 22,0.00006187,-0.00005490,-0.00001747,0.00018730,0.00000542,0.00003453 ,0.00002989,0.00011033,-0.00020694,0.00065603,0.08358501,-0.03309952,0 .08980581,0.00005866,-0.00060324,0.00006289,-0.00160265,-0.00064089,0. 00162760,-0.00661013,-0.02382211,0.00648008,0.00002248,0.00002901,0.00 001163,0.00003014,-0.00028235,-0.00007962,0.00001180,-0.00032950,0.000 22050,0.00001340,0.00003494,0.00001536,0.00056674,0.00083595,-0.000153 10,-0.00044985,-0.00010215,-0.00031839,-0.00525479,0.02453519,-0.00496 694,-0.00219640,0.00100801,-0.00129067,-0.00000568,0.00011286,-0.00001 438,0.00022291,-0.00004280,-0.00020261,0.00323377,-0.00183795,-0.00093 910,-0.03473689,-0.00545213,-0.00022413,-0.00009238,0.00064335,-0.0002 0088,0.00000946,0.00044122,0.00007761,-0.00002483,0.00001572,0.0000066 2,0.00001509,0.00000135,0.00000542,0.00004439,-0.00036575,-0.00039337, 0.04659330,-0.00001874,-0.00025456,-0.00023165,-0.00066452,-0.00034292 ,0.00030876,-0.01369382,-0.01734804,0.00725128,-0.00002439,-0.00000593 ,-0.00003886,-0.00000155,-0.00008851,0.00007374,0.00002186,0.00034788, 0.00037871,-0.00004914,0.00004199,0.00002767,0.00103917,-0.00003733,0. 00049784,0.00022931,-0.00000166,0.00009560,0.01147948,-0.02026025,0.00 614699,0.00071682,-0.00024768,0.00031708,-0.00004232,0.00021471,-0.000 03395,-0.00000085,-0.00013112,-0.00070133,-0.00116110,-0.01771017,-0.0 1413627,-0.00360783,-0.21024120,-0.00138962,0.00018078,0.00051035,0.00 009891,0.00011268,-0.00018869,0.00007616,-0.00001575,-0.00004491,-0.00 001535,-0.00004691,-0.00010331,-0.00003467,-0.00037737,0.00011739,-0.0 0041728,0.00554165,0.26574487,-0.00008552,0.00004715,-0.00006612,0.001 24987,0.00053681,-0.00082733,0.00675748,0.01441344,-0.00026703,-0.0000 0382,-0.00000961,-0.00001277,-0.00003747,0.00019748,0.00007210,0.00045 704,0.00059834,-0.00029650,-0.00001067,-0.00001915,0.00001075,-0.00019 480,-0.00013714,-0.00029238,0.00004660,0.00021201,0.00009243,-0.004562 89,0.01293562,0.00059145,-0.00138836,0.00053051,-0.00021833,0.00006294 ,0.00006192,-0.00004145,-0.00020070,-0.00118814,-0.00274337,-0.0013061 1,-0.02658078,-0.01034975,-0.00049480,-0.00260549,-0.03364678,-0.00020 958,0.00034266,0.00016054,0.00002713,0.00023773,-0.00003422,0.00000660 ,0.00001536,-0.00004433,0.00007584,-0.00025104,0.00002956,-0.00022266, -0.00061942,-0.00033942,-0.00008058,0.00219952,0.04851109,-0.00002692, -0.00014292,-0.00001269,-0.00001210,-0.00001590,-0.00004814,-0.0001673 0,-0.00020358,-0.00024631,-0.00003155,-0.00000868,0.00003182,0.0000042 7,-0.00000791,0.00002537,0.00006869,0.00005470,0.00001112,-0.00001842, 0.00000818,0.00001221,0.00015234,0.00010231,0.00005220,0.00001685,0.00 007581,-0.00003733,0.00012393,-0.00014063,-0.00015011,-0.00010222,0.00 007596,-0.00003127,0.00000731,0.00027918,-0.00005914,-0.00129980,-0.00 934363,0.00306349,-0.14436955,-0.04951186,0.07431955,0.00014554,0.0006 6705,0.00868309,0.00006708,0.00004934,-0.00009860,0.00003091,0.0000027 0,-0.00003796,0.00001010,-0.00003956,-0.00005406,-0.00009073,-0.000133 50,-0.00000208,-0.02531044,-0.00380148,0.00731515,0.00014093,0.0003429 7,0.00016846,0.16971855,-0.00000309,-0.00003009,-0.00001256,-0.0000629 5,-0.00007363,-0.00009619,-0.00018626,-0.00013040,-0.00129539,-0.00002 251,0.00000541,-0.00000144,0.00000998,-0.00001120,0.00001932,0.0001906 8,0.00010829,-0.00005029,-0.00002304,0.00000256,-0.00000434,0.00005783 ,-0.00004603,0.00011427,0.00006211,0.00002923,0.00003258,0.00023531,-0 .00013354,0.00059226,0.00006080,0.00010378,-0.00007201,-0.00015523,-0. 00165421,-0.00013690,-0.02128459,-0.02574272,0.01354915,-0.04783248,-0 .05442715,0.03211369,0.00395930,0.00441714,-0.00408040,0.00005115,0.00 006843,0.00002682,0.00001923,-0.00001585,0.00003574,0.00002151,-0.0000 9747,0.00024795,-0.00015318,-0.00196495,-0.00007152,0.00374422,0.00473 973,-0.00145717,0.00030114,0.00012600,-0.00066959,0.06135129,0.0752727 0,0.00000235,-0.00006574,0.00005386,0.00013776,-0.00016719,0.00008943, 0.00004515,-0.00092990,-0.00296636,0.00002507,0.00001657,0.00002637,-0 .00002157,0.00001438,-0.00000181,0.00039115,0.00017263,-0.00024434,0.0 0001778,0.00000049,-0.00000365,-0.00034733,-0.00001655,0.00018880,-0.0 0021177,0.00003487,-0.00005590,-0.00003685,0.00021245,-0.00112875,0.00 015626,0.00013256,0.00007646,-0.00015035,-0.00005675,-0.00027314,0.003 78291,0.00644802,0.00136227,0.07178757,0.03268388,-0.08166360,0.020860 64,0.00220651,-0.03042454,0.00005351,-0.00007517,-0.00011114,-0.000066 89,0.00004972,-0.00008978,0.00000660,0.00005714,0.00005210,0.00001284, 0.00012152,0.00005873,-0.00388912,-0.00113653,0.00579569,0.00034948,-0 .00041591,-0.00033981,-0.09277642,-0.03903486,0.10887623,-0.00002706,0 .00014302,-0.00001250,-0.00016696,0.00020401,-0.00024587,-0.00001196,0 .00001590,-0.00004803,-0.00003160,0.00000869,0.00003190,0.00006865,-0. 00005470,0.00001108,0.00000425,0.00000786,0.00002537,-0.00001843,-0.00 000817,0.00001223,0.00001673,-0.00007577,-0.00003747,0.00015244,-0.000 10236,0.00005162,-0.00010222,-0.00007577,-0.00003125,0.00012371,0.0001 4069,-0.00015027,0.00014849,-0.00067517,0.00867955,-0.14428872,0.04947 116,0.07436923,-0.00128201,0.00932598,0.00306728,0.00000730,-0.0002799 7,-0.00005956,0.00003087,-0.00000267,-0.00003798,0.00006705,-0.0000492 4,-0.00009868,0.00014089,-0.00034311,0.00016833,-0.02531063,0.00380976 ,0.00732572,-0.00009061,0.00013249,-0.00000196,0.00001011,0.00003956,- 0.00005413,0.00094255,-0.00034138,-0.00012878,0.16961717,0.00000301,-0 .00003002,0.00001248,0.00018657,-0.00013306,0.00129876,0.00006276,-0.0 0007391,0.00009606,0.00002253,0.00000543,0.00000139,-0.00019113,0.0001 0852,0.00005078,-0.00000996,-0.00001117,-0.00001933,0.00002303,0.00000 257,0.00000437,-0.00006190,0.00002928,-0.00003237,-0.00005755,-0.00004 599,-0.00011474,-0.00006088,0.00010402,0.00007217,-0.00023545,-0.00013 282,-0.00059077,-0.00397961,0.00441730,0.00411601,0.04779528,-0.054406 78,-0.03213282,0.02126417,-0.02573720,-0.01358518,0.00015456,-0.001655 34,0.00013524,-0.00001917,-0.00001576,-0.00003563,-0.00005119,0.000068 40,-0.00002658,-0.00030155,0.00012513,0.00067032,-0.00372336,0.0047367 5,0.00145267,0.00015219,-0.00196427,0.00006926,-0.00002154,-0.00009718 ,-0.00024827,0.00034045,-0.00054607,-0.00025236,-0.06129109,0.07525211 ,0.00000229,0.00006573,0.00005394,0.00004522,0.00093314,-0.00296370,0. 00013766,0.00016705,0.00008982,0.00002516,-0.00001662,0.00002636,0.000 39081,-0.00017237,-0.00024464,-0.00002160,-0.00001437,-0.00000185,0.00 001781,-0.00000050,-0.00000361,-0.00021179,-0.00003473,-0.00005595,-0. 00034710,0.00001623,0.00018857,0.00015622,-0.00013258,0.00007650,-0.00 003704,-0.00021108,-0.00112828,0.02084934,-0.00217800,-0.03042824,0.07 183512,-0.03270141,-0.08176376,0.00380365,-0.00648270,0.00133876,-0.00 015010,0.00005534,-0.00027298,-0.00006692,-0.00004960,-0.00008985,0.00 005345,0.00007536,-0.00011101,0.00034938,0.00041636,-0.00033860,-0.003 88720,0.00113669,0.00579799,0.00001307,-0.00012386,0.00005866,0.000006 55,-0.00005732,0.00005177,-0.00012823,0.00025074,0.00072284,-0.0928357 2,0.03905870,0.10899722||0.00029417,0.00000221,-0.00034264,-0.00002035 ,-0.00000340,0.00007330,-0.00001977,0.00000197,0.00007574,0.00008835,0 .00000046,-0.00001730,0.00000064,-0.00000135,0.00000569,0.00000107,0.0 0000100,0.00000566,0.00000899,0.00000016,-0.00009032,-0.00012256,-0.00 005447,0.00023322,-0.00012109,0.00005669,0.00022410,0.00002362,0.00000 152,-0.00011411,0.00002395,0.00000052,-0.00011217,-0.00005006,0.000000 74,0.00002605,-0.00002859,-0.00000346,0.00002048,-0.00003304,0.,0.0000 1963,-0.00005128,-0.00000228,0.00002317,0.00000735,0.00000014,-0.00002 080,0.00000755,0.00000007,-0.00002035,-0.00000518,0.00000024,0.0000031 9,0.00000094,-0.00000220,-0.00000251,0.00000052,0.00000138,-0.00000228 ,-0.00000541,0.00000012,0.00000286,-0.00000031,-0.00000079,0.00000454, 0.00000051,0.00000074,0.00000486|||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:39:18 2016.