Entering Link 1 = C:\G09W\l1.exe PID= 3916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt3_freq.c hk ---------------------------- # freq am1 geom=connectivity ---------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 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; ------------- exo_opt3_freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30672 0.6986 -0.66324 H 2.91521 1.25518 -1.39045 C 2.30674 -0.69811 -0.66376 H 2.91536 -1.2541 -1.39131 C 1.37059 1.35537 0.13469 H 1.21152 2.44119 0.03157 C 1.37034 -1.35554 0.13355 H 1.21171 -2.44152 0.0297 C 0.96583 0.76044 1.43914 H -0.04484 1.14526 1.74538 H 1.693 1.12963 2.21578 C 0.96559 -0.76162 1.43853 H 1.69247 -1.13153 2.21509 H -0.04508 -1.14662 1.74427 C -0.29185 0.70518 -1.09968 H 0.06647 1.34719 -1.90793 C -0.29197 -0.70507 -1.0997 H 0.06602 -1.34708 -1.90831 O -2.07723 0.00023 0.27399 C -1.42492 1.14 -0.23834 C -1.42513 -1.13971 -0.2384 O -1.88573 2.21901 0.09803 O -1.88622 -2.2186 0.09791 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 2.306722 0.698603 -0.663238 2 1 0 2.915209 1.255181 -1.390446 3 6 0 2.306743 -0.698107 -0.663764 4 1 0 2.915358 -1.254102 -1.391309 5 6 0 1.370587 1.355369 0.134690 6 1 0 1.211522 2.441192 0.031570 7 6 0 1.370338 -1.355539 0.133550 8 1 0 1.211707 -2.441519 0.029700 9 6 0 0.965828 0.760441 1.439142 10 1 0 -0.044844 1.145263 1.745384 11 1 0 1.693002 1.129628 2.215779 12 6 0 0.965587 -0.761615 1.438529 13 1 0 1.692471 -1.131533 2.215091 14 1 0 -0.045079 -1.146624 1.744269 15 6 0 -0.291854 0.705179 -1.099675 16 1 0 0.066473 1.347186 -1.907935 17 6 0 -0.291969 -0.705075 -1.099697 18 1 0 0.066019 -1.347079 -1.908308 19 8 0 -2.077228 0.000229 0.273988 20 6 0 -1.424925 1.139997 -0.238335 21 6 0 -1.425130 -1.139709 -0.238398 22 8 0 -1.885729 2.219010 0.098026 23 8 0 -1.886218 -2.218597 0.097909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396709 2.171090 0.000000 4 H 2.171079 2.509284 1.099484 0.000000 5 C 1.394410 2.173002 2.393884 3.394751 0.000000 6 H 2.172289 2.516208 3.396792 4.310782 1.102247 7 C 2.393989 3.394857 1.394554 2.173148 2.710908 8 H 3.396996 4.310954 2.172436 2.516277 3.801660 9 C 2.494358 3.471516 2.889226 3.983781 1.489753 10 H 3.395707 4.313633 3.838224 4.935443 2.154512 11 H 2.975092 3.809779 3.465409 4.493041 2.117981 12 C 2.889343 3.983918 2.494468 3.471619 2.519056 13 H 3.465757 4.493483 2.975397 3.810065 3.258275 14 H 3.838217 4.935424 3.395711 4.313651 3.294666 15 C 2.634979 3.266850 2.985287 3.769621 2.170280 16 H 2.643605 2.896819 3.278719 3.892268 2.423448 17 C 2.985632 3.770031 2.635031 3.267019 2.921170 18 H 3.279598 3.893305 2.644031 2.897355 3.630285 19 O 4.537084 5.410146 4.537207 5.410404 3.707187 20 C 3.781607 4.491925 4.181502 5.089117 2.828501 21 C 4.181697 5.089327 3.781907 4.492452 3.765719 22 O 4.524136 5.117961 5.163983 6.109916 3.369097 23 O 5.164314 6.110322 4.524705 5.118902 4.835428 6 7 8 9 10 6 H 0.000000 7 C 3.801420 0.000000 8 H 4.882711 1.102407 0.000000 9 C 2.206025 2.519042 3.507069 0.000000 10 H 2.488985 3.294656 4.169832 1.123979 0.000000 11 H 2.592835 3.258197 4.214698 1.126165 1.800451 12 C 3.506850 1.489812 2.206230 1.522057 2.179751 13 H 4.214670 2.118197 2.592900 2.170179 2.902187 14 H 4.169509 2.154405 2.489178 2.179893 2.291888 15 C 2.560000 2.920666 3.665773 2.833798 2.889472 16 H 2.503930 3.629387 4.406844 3.515115 3.660588 17 C 3.665958 2.169623 2.559651 3.189904 3.402838 18 H 4.407528 2.422912 2.503252 4.056688 4.424198 19 O 4.102797 3.707228 4.103523 3.345997 2.758024 20 C 2.952425 3.765567 4.455438 2.945113 2.416566 21 C 4.455072 2.828350 2.952879 3.484449 3.325910 22 O 3.105921 4.835353 5.596366 3.472375 2.693618 23 O 5.595894 3.369168 3.106684 4.336789 4.173773 11 12 13 14 15 11 H 0.000000 12 C 2.170266 0.000000 13 H 2.261162 1.126165 0.000000 14 H 2.902511 1.123901 1.800272 0.000000 15 C 3.887422 3.189847 4.277702 3.402659 0.000000 16 H 4.438237 4.056386 5.078116 4.423813 1.092636 17 C 4.277689 2.833237 3.886860 2.888608 1.410254 18 H 5.078312 3.514727 4.437817 3.659759 2.234664 19 O 4.388705 3.345935 4.388553 2.758012 2.360395 20 C 3.967903 3.484616 4.571357 3.326158 1.488228 21 C 4.571173 2.944582 3.967255 2.415690 2.330176 22 O 4.298715 4.337174 5.339628 4.174399 2.503320 23 O 5.339176 3.471721 4.297811 2.692475 3.539021 16 17 18 19 20 16 H 0.000000 17 C 2.234615 0.000000 18 H 2.694266 1.092784 0.000000 19 O 3.342235 2.360426 3.342329 0.000000 20 C 2.248279 2.330198 3.346232 1.409626 0.000000 21 C 3.346173 1.488219 2.248360 1.409691 2.279706 22 O 2.931731 3.539051 4.533397 2.233971 1.220553 23 O 4.533345 2.503325 2.931838 2.233982 3.406759 21 22 23 21 C 0.000000 22 O 3.406806 0.000000 23 O 1.220535 4.437607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306722 0.698603 -0.663238 2 1 0 2.915209 1.255181 -1.390446 3 6 0 2.306743 -0.698107 -0.663764 4 1 0 2.915358 -1.254102 -1.391309 5 6 0 1.370587 1.355369 0.134690 6 1 0 1.211522 2.441192 0.031570 7 6 0 1.370338 -1.355539 0.133550 8 1 0 1.211707 -2.441519 0.029700 9 6 0 0.965828 0.760441 1.439142 10 1 0 -0.044844 1.145263 1.745384 11 1 0 1.693002 1.129628 2.215779 12 6 0 0.965587 -0.761615 1.438529 13 1 0 1.692471 -1.131533 2.215091 14 1 0 -0.045079 -1.146624 1.744269 15 6 0 -0.291854 0.705179 -1.099675 16 1 0 0.066473 1.347186 -1.907935 17 6 0 -0.291969 -0.705075 -1.099697 18 1 0 0.066019 -1.347079 -1.908308 19 8 0 -2.077228 0.000229 0.273988 20 6 0 -1.424925 1.139997 -0.238335 21 6 0 -1.425130 -1.139709 -0.238398 22 8 0 -1.885729 2.219010 0.098026 23 8 0 -1.886218 -2.218597 0.097909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201155 0.8808965 0.6754187 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5627125511 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198198130E-01 A.U. after 17 cycles Convg = 0.3515D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55552 -1.45666 -1.44455 -1.36909 -1.23230 Alpha occ. eigenvalues -- -1.19015 -1.18106 -0.97162 -0.89234 -0.86950 Alpha occ. eigenvalues -- -0.83225 -0.81024 -0.67966 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64683 -0.63202 -0.59049 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55531 -0.54825 -0.54273 -0.52982 -0.52328 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43243 -0.42542 -0.36667 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02011 0.03383 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09316 0.10607 0.11562 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12752 0.13246 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14671 0.14738 0.15449 0.15533 0.15767 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17565 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148996 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080550 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080646 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151535 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.897122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205342 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264553 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677308 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263311 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263262 Mulliken atomic charges: 1 1 C -0.148996 2 H 0.140089 3 C -0.148972 4 H 0.140088 5 C -0.080550 6 H 0.138123 7 C -0.080646 8 H 0.138111 9 C -0.151535 10 H 0.107519 11 H 0.102900 12 C -0.151512 13 H 0.102878 14 H 0.107497 15 C -0.205342 16 H 0.170618 17 C -0.205157 18 H 0.170616 19 O -0.264553 20 C 0.322692 21 C 0.322704 22 O -0.263311 23 O -0.263262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008906 3 C -0.008884 5 C 0.057572 7 C 0.057465 9 C 0.058883 12 C 0.058864 15 C -0.034724 17 C -0.034541 19 O -0.264553 20 C 0.322692 21 C 0.322704 22 O -0.263311 23 O -0.263262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157223 2 H 0.140656 3 C -0.156999 4 H 0.140659 5 C -0.118554 6 H 0.098271 7 C -0.119126 8 H 0.098309 9 C -0.063321 10 H 0.057132 11 H 0.058157 12 C -0.063176 13 H 0.058126 14 H 0.057107 15 C -0.136826 16 H 0.094474 17 C -0.136146 18 H 0.094444 19 O -0.819717 20 C 1.155228 21 C 1.154961 22 O -0.718269 23 O -0.718186 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016566 2 H 0.000000 3 C -0.016340 4 H 0.000000 5 C -0.020283 6 H 0.000000 7 C -0.020817 8 H 0.000000 9 C 0.051968 10 H 0.000000 11 H 0.000000 12 C 0.052056 13 H 0.000000 14 H 0.000000 15 C -0.042351 16 H 0.000000 17 C -0.041702 18 H 0.000000 19 O -0.819717 20 C 1.155228 21 C 1.154961 22 O -0.718269 23 O -0.718186 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2741 Y= -0.0013 Z= -1.7782 Tot= 5.5658 N-N= 4.705627125511D+02 E-N=-8.432778003314D+02 KE=-4.715028654198D+01 Exact polarizability: 112.840 -0.001 122.731 -7.044 0.012 70.263 Approx polarizability: 87.648 0.000 117.851 -8.075 0.015 51.675 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 --- -813.1030 -0.4254 -0.1310 -0.0047 3.2161 3.5723 Low frequencies --- 5.2729 60.9971 124.0436 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -813.1030 60.9970 124.0436 Red. masses -- 7.0477 4.4892 7.1608 Frc consts -- 2.7453 0.0098 0.0649 IR Inten -- 96.4098 0.5533 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 5 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 6 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 7 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 8 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 11 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.3286 167.5989 218.7750 Red. masses -- 8.3677 14.3878 4.4408 Frc consts -- 0.0957 0.2381 0.1252 IR Inten -- 4.1596 0.3633 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 4 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.16 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 10 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 11 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.09 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.9036 257.7310 359.5262 Red. masses -- 3.8330 1.9104 3.0027 Frc consts -- 0.1246 0.0748 0.2287 IR Inten -- 3.3442 0.1306 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 2 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.00 0.24 3 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 4 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 5 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 6 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 7 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 8 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 10 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 11 1 -0.23 -0.01 -0.05 0.40 -0.21 -0.14 0.33 0.01 -0.12 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 13 1 -0.23 0.01 -0.06 -0.41 -0.20 0.14 0.33 -0.01 -0.12 14 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 0.20 0.00 0.24 15 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.14 16 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 20 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 21 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6475 446.5742 500.8849 Red. masses -- 11.0306 7.0383 2.1253 Frc consts -- 0.9918 0.8270 0.3142 IR Inten -- 19.5674 0.0308 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 1 -0.15 0.00 -0.14 0.14 0.04 0.18 0.42 0.06 0.40 3 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 4 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 5 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 6 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 7 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 8 1 0.12 -0.03 0.10 0.01 0.01 0.05 0.10 -0.03 0.08 9 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 10 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 11 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 12 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 13 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 14 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 16 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 17 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 18 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 19 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 21 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 22 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 555.0166 581.9853 601.5197 Red. masses -- 6.2295 5.5747 5.5637 Frc consts -- 1.1306 1.1125 1.1861 IR Inten -- 17.4759 0.4700 1.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 2 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 3 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 4 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 5 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 6 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 7 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 8 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 9 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 10 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 11 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 12 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 13 1 0.05 0.05 -0.08 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 15 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 16 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 17 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 18 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 20 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.3268 698.0952 734.4997 Red. masses -- 6.7872 12.1855 6.0755 Frc consts -- 1.8184 3.4988 1.9311 IR Inten -- 9.2794 0.8783 4.8316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 1 0.06 -0.07 0.07 0.02 0.01 0.01 0.03 0.00 0.03 3 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 0.06 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 5 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 6 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 7 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 8 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 9 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 12 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 16 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 17 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 18 1 0.29 0.08 0.11 0.01 0.25 -0.13 0.41 -0.22 0.16 19 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 20 6 -0.27 0.03 -0.33 0.05 0.39 0.05 0.09 0.06 0.30 21 6 -0.27 -0.03 -0.33 0.05 -0.39 0.05 -0.09 0.06 -0.30 22 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5830 802.6537 819.7597 Red. masses -- 5.8312 1.1461 1.2146 Frc consts -- 2.0454 0.4350 0.4809 IR Inten -- 7.5701 72.1232 0.4003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.05 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 4 1 0.00 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.05 5 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 6 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 7 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 10 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 11 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.15 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.8723 892.2330 971.3423 Red. masses -- 1.5114 1.1529 1.4904 Frc consts -- 0.6863 0.5408 0.8285 IR Inten -- 1.2913 13.5026 1.0494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 1 0.04 -0.01 0.14 0.29 0.06 0.28 -0.26 -0.03 -0.14 3 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 4 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 5 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 6 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.17 0.01 -0.15 7 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 8 1 -0.51 0.18 -0.28 -0.25 0.06 -0.09 0.18 0.01 0.15 9 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 10 1 0.03 -0.03 0.11 -0.03 -0.08 -0.06 0.02 -0.02 0.05 11 1 0.14 -0.03 -0.19 -0.06 0.08 0.02 0.11 0.00 -0.19 12 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 13 1 -0.14 -0.03 0.19 -0.06 -0.08 0.02 -0.11 0.00 0.18 14 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 -0.02 -0.07 -0.02 0.39 0.09 0.28 0.41 0.16 0.32 17 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 0.02 -0.07 0.01 0.38 -0.09 0.28 -0.40 0.16 -0.32 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 21 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 977.0396 984.9666 997.0443 Red. masses -- 1.3219 1.4566 2.0464 Frc consts -- 0.7435 0.8326 1.1986 IR Inten -- 0.0557 2.7035 0.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 1 -0.20 0.00 -0.13 -0.41 -0.04 -0.39 0.01 -0.11 0.10 3 6 0.02 0.01 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 4 1 -0.21 0.00 -0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 5 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.00 6 1 0.37 0.05 0.28 0.16 0.03 0.07 -0.33 0.05 -0.28 7 6 -0.06 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 8 1 0.36 -0.06 0.27 -0.16 0.03 -0.07 0.34 0.05 0.29 9 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 10 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 11 1 -0.03 0.15 -0.06 0.03 0.00 -0.04 -0.09 -0.13 0.13 12 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 -0.03 -0.15 -0.07 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.10 0.18 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.25 -0.13 0.23 0.29 -0.12 0.23 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1400 1063.9695 1069.0731 Red. masses -- 1.6368 2.0732 2.1209 Frc consts -- 1.0818 1.3828 1.4282 IR Inten -- 0.0606 1.9075 19.1160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 2 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 3 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 4 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 5 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 7 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 -0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 9 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 10 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.13 11 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 13 1 0.21 0.04 -0.24 -0.04 -0.19 0.08 0.03 0.04 -0.02 14 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 15 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 16 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 17 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 18 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 20 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 21 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.2425 1099.4974 1101.8740 Red. masses -- 1.1832 4.9504 1.6998 Frc consts -- 0.8378 3.5260 1.2159 IR Inten -- 3.1222 2.9464 9.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 1 0.01 0.01 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 4 1 0.01 0.00 0.01 0.02 -0.02 0.01 0.15 0.36 -0.20 5 6 0.01 0.01 0.02 0.01 0.01 0.02 0.06 -0.08 0.08 6 1 -0.13 -0.01 0.04 -0.15 0.00 0.08 -0.15 -0.11 0.02 7 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 8 1 -0.13 0.01 0.04 -0.15 0.00 0.08 0.15 -0.11 -0.02 9 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 10 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.11 11 1 -0.01 -0.11 0.05 0.00 -0.09 0.03 0.12 0.17 -0.27 12 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 13 1 -0.01 0.11 0.05 0.00 0.10 0.04 -0.12 0.17 0.27 14 1 0.02 -0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 0.12 15 6 0.05 0.03 -0.04 0.22 0.01 -0.19 0.03 0.02 0.01 16 1 -0.31 0.56 0.22 0.37 -0.24 -0.34 -0.12 -0.09 -0.14 17 6 0.05 -0.03 -0.04 0.22 -0.01 -0.19 -0.04 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.37 0.24 -0.33 0.11 -0.09 0.15 19 8 0.01 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 21 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 22 8 -0.01 0.03 0.01 -0.06 0.12 0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 0.01 -0.06 -0.12 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5511 1167.4297 1182.3983 Red. masses -- 1.1602 1.1567 1.2244 Frc consts -- 0.9207 0.9288 1.0085 IR Inten -- 1.3353 3.2440 0.6725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 3 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 4 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 5 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 6 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.39 7 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 8 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 9 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 10 1 0.09 0.35 -0.29 -0.07 -0.42 0.08 -0.02 -0.09 -0.01 11 1 -0.09 -0.38 0.29 0.02 0.51 -0.18 0.05 0.10 -0.12 12 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 13 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 14 1 0.09 -0.36 -0.30 0.07 -0.41 -0.07 -0.02 0.08 -0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 0.01 -0.03 0.00 -0.01 -0.08 0.03 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7009 1203.1003 1208.2567 Red. masses -- 1.4859 1.5027 2.0114 Frc consts -- 1.2579 1.2815 1.7301 IR Inten -- 93.3091 0.8686 161.5099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 3 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 4 1 -0.12 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 5 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 6 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 7 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 8 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.02 0.42 9 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 11 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 12 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 13 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 14 1 -0.03 0.18 0.05 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 16 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 17 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7166 1304.0837 1335.9015 Red. masses -- 1.1069 2.6290 1.3207 Frc consts -- 1.0071 2.6342 1.3887 IR Inten -- 3.1998 0.0512 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 2 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 3 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 4 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 6 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 8 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 10 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 11 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 13 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4315 1401.5093 1409.4042 Red. masses -- 8.1517 1.1167 3.5031 Frc consts -- 9.2987 1.2923 4.0999 IR Inten -- 220.5512 5.3856 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 2 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 4 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 5 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 6 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 7 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 8 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 9 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 10 1 0.06 0.04 0.13 0.23 0.24 0.40 -0.05 -0.27 0.27 11 1 -0.10 0.08 0.05 -0.35 0.26 0.19 -0.07 -0.19 0.18 12 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 13 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 14 1 0.06 -0.04 0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 15 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 17 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 19 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1638 1442.3204 1470.3683 Red. masses -- 1.1212 2.2878 6.0438 Frc consts -- 1.3230 2.8041 7.6986 IR Inten -- 3.2293 2.8760 95.3533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 2 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 3 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 4 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 5 6 0.00 -0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 6 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 7 6 0.00 0.01 0.00 -0.02 0.07 0.08 -0.02 -0.06 0.18 8 1 0.00 0.01 -0.01 0.05 0.07 -0.03 -0.13 -0.01 -0.11 9 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 0.23 0.23 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 11 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 12 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 -0.35 -0.26 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 14 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 21 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1341 1665.5104 1691.4838 Red. masses -- 4.5777 9.5849 8.3881 Frc consts -- 6.4308 15.6651 14.1401 IR Inten -- 1.9044 14.3371 17.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.11 0.25 -0.19 -0.23 2 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 3 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.18 0.23 4 1 0.26 0.15 -0.23 0.08 -0.01 0.00 0.02 0.31 0.03 5 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 6 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 7 6 -0.17 -0.01 0.22 0.11 0.13 -0.17 0.26 0.13 -0.30 8 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 9 6 0.03 0.03 -0.08 0.00 0.02 0.02 0.03 0.01 -0.08 10 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 11 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 12 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 13 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 -0.01 -0.01 16 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 18 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5835 2175.9433 2980.9559 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1386 35.9055 5.6906 IR Inten -- 632.2563 202.5642 0.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 10 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 21 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.6177 3072.2566 3073.5320 Red. masses -- 1.0939 1.0480 1.0516 Frc consts -- 5.8144 5.8280 5.8531 IR Inten -- 17.1019 11.5795 4.8391 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.04 0.01 -0.02 -0.03 10 1 0.38 -0.16 -0.13 0.57 -0.20 -0.15 -0.42 0.15 0.11 11 1 0.34 0.19 0.39 -0.34 -0.15 -0.33 0.26 0.12 0.26 12 6 -0.06 0.00 -0.02 -0.01 -0.02 0.03 -0.02 -0.03 0.04 13 1 0.35 -0.19 0.39 -0.25 0.11 -0.25 -0.34 0.16 -0.34 14 1 0.38 0.16 -0.13 0.43 0.15 -0.12 0.56 0.20 -0.15 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4630 3166.0643 3186.6513 Red. masses -- 1.0788 1.0782 1.0773 Frc consts -- 6.3649 6.3676 6.4457 IR Inten -- 50.9847 11.5562 32.2538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 2 1 -0.03 -0.02 0.03 -0.10 -0.09 0.12 0.39 0.35 -0.46 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.03 -0.04 4 1 0.08 -0.08 -0.10 -0.05 0.05 0.06 -0.39 0.35 0.46 5 6 0.01 -0.03 0.00 0.01 -0.07 0.01 0.00 -0.01 0.00 6 1 -0.06 0.39 -0.04 -0.13 0.88 -0.09 -0.02 0.11 -0.01 7 6 -0.01 -0.07 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 8 1 0.13 0.89 0.09 -0.06 -0.38 -0.04 0.02 0.10 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 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 0.00 0.00 16 1 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8447 3223.5075 3229.6887 Red. masses -- 1.0863 1.0806 1.0870 Frc consts -- 6.5408 6.6159 6.6806 IR Inten -- 59.2757 46.5593 82.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.05 16 1 0.01 0.02 -0.02 0.22 0.38 -0.47 -0.25 -0.45 0.56 17 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.03 -0.04 18 1 0.01 -0.02 -0.02 -0.26 0.45 0.56 -0.21 0.38 0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.156072048.755112672.03334 X 1.00000 0.00000 -0.00248 Y 0.00000 1.00000 -0.00005 Z 0.00248 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03241 Rotational constants (GHZ): 1.22012 0.88090 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.2 (Joules/Mol) 116.27753 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 178.47 200.46 241.14 314.77 (Kelvin) 337.97 370.82 517.28 562.05 642.52 720.66 798.54 837.35 865.45 970.20 1004.40 1056.78 1110.13 1154.84 1179.45 1263.06 1283.72 1397.54 1405.74 1417.15 1434.52 1523.86 1530.81 1538.16 1577.25 1581.93 1585.35 1669.77 1679.67 1701.21 1724.66 1730.99 1738.41 1787.99 1876.28 1922.06 2001.96 2016.46 2027.82 2036.10 2075.17 2115.53 2221.66 2396.30 2433.66 3019.39 3130.69 4288.93 4321.53 4420.29 4422.12 4552.95 4555.25 4584.87 4599.54 4637.90 4646.80 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195299 Thermal correction to Enthalpy= 0.196243 Thermal correction to Gibbs Free Energy= 0.149541 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144879 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.238 98.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.276 26.385 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.036 Vibration 3 0.615 1.914 2.813 Vibration 4 0.624 1.882 2.462 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.787 1.841 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164511D-68 -68.783805 -158.380565 Total V=0 0.280618D+17 16.448116 37.873187 Vib (Bot) 0.172926D-82 -82.762140 -190.566871 Vib (Bot) 1 0.338506D+01 0.529567 1.219372 Vib (Bot) 2 0.164590D+01 0.216403 0.498286 Vib (Bot) 3 0.145966D+01 0.164252 0.378204 Vib (Bot) 4 0.120337D+01 0.080398 0.185123 Vib (Bot) 5 0.904606D+00 -0.043541 -0.100256 Vib (Bot) 6 0.836650D+00 -0.077456 -0.178349 Vib (Bot) 7 0.754460D+00 -0.122364 -0.281753 Vib (Bot) 8 0.509972D+00 -0.292453 -0.673399 Vib (Bot) 9 0.459360D+00 -0.337847 -0.777921 Vib (Bot) 10 0.385072D+00 -0.414458 -0.954325 Vib (Bot) 11 0.327868D+00 -0.484301 -1.115145 Vib (Bot) 12 0.281390D+00 -0.550692 -1.268015 Vib (Bot) 13 0.261311D+00 -0.582843 -1.342045 Vib (Bot) 14 0.247849D+00 -0.605812 -1.394934 Vib (V=0) 0.294972D+03 2.469781 5.686881 Vib (V=0) 1 0.392179D+01 0.593484 1.366548 Vib (V=0) 2 0.222017D+01 0.346386 0.797583 Vib (V=0) 3 0.204292D+01 0.310252 0.714381 Vib (V=0) 4 0.180311D+01 0.256022 0.589512 Vib (V=0) 5 0.153359D+01 0.185710 0.427612 Vib (V=0) 6 0.147467D+01 0.168695 0.388435 Vib (V=0) 7 0.140510D+01 0.147708 0.340110 Vib (V=0) 8 0.121419D+01 0.084288 0.194080 Vib (V=0) 9 0.117898D+01 0.071506 0.164648 Vib (V=0) 10 0.113109D+01 0.053499 0.123186 Vib (V=0) 11 0.109791D+01 0.040567 0.093409 Vib (V=0) 12 0.107374D+01 0.030900 0.071150 Vib (V=0) 13 0.106417D+01 0.027009 0.062191 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008019 13.833976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045564 -0.000100347 -0.000032439 2 1 0.000004085 0.000005969 0.000007119 3 6 -0.000037313 0.000034050 0.000029838 4 1 -0.000003809 -0.000010172 0.000012346 5 6 -0.000154256 0.000003444 -0.000042603 6 1 0.000013908 0.000005610 0.000000902 7 6 -0.000042421 -0.000032850 -0.000068214 8 1 0.000019093 0.000103197 0.000015219 9 6 0.000022627 0.000002506 0.000010770 10 1 -0.000020430 0.000019825 -0.000002126 11 1 -0.000002879 -0.000005243 0.000012701 12 6 0.000101203 -0.000018739 -0.000028528 13 1 0.000010996 -0.000003747 -0.000003274 14 1 -0.000067223 -0.000012188 0.000019695 15 6 0.000057870 0.000042213 0.000081053 16 1 -0.000032673 -0.000042565 0.000015147 17 6 0.000113767 -0.000075858 -0.000021274 18 1 -0.000070610 0.000093405 0.000076712 19 8 0.000032753 -0.000033452 -0.000016067 20 6 0.000010615 -0.000012205 -0.000039342 21 6 -0.000024717 0.000058989 -0.000025323 22 8 0.000016129 -0.000029004 -0.000003231 23 8 0.000007720 0.000007161 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154256 RMS 0.000045629 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 --- -0.26709 0.00078 0.00390 0.00627 0.00645 Eigenvalues --- 0.00879 0.00978 0.01221 0.01641 0.01720 Eigenvalues --- 0.02929 0.02958 0.03821 0.03901 0.04342 Eigenvalues --- 0.04633 0.04811 0.05291 0.05535 0.05554 Eigenvalues --- 0.05617 0.06244 0.06640 0.07582 0.08467 Eigenvalues --- 0.09074 0.10035 0.11252 0.11659 0.13012 Eigenvalues --- 0.15512 0.16252 0.17435 0.19881 0.21678 Eigenvalues --- 0.22597 0.23140 0.25828 0.26352 0.26861 Eigenvalues --- 0.29259 0.33925 0.43699 0.44663 0.56169 Eigenvalues --- 0.63884 0.64255 0.70760 0.76665 0.76866 Eigenvalues --- 0.77079 0.82311 0.86453 0.93659 0.94745 Eigenvalues --- 0.95436 0.95729 1.09534 1.23928 1.34336 Eigenvalues --- 1.35604 2.24288 2.38326 Eigenvalue 1 is -2.67D-01 should be greater than 0.000000 Eigenvector: X7 X5 X17 X15 Z17 1 0.40394 0.40350 -0.35029 -0.34992 -0.32548 Z15 Z7 Z5 Y17 Y15 1 -0.32535 0.19241 0.19229 0.16109 -0.16088 Angle between quadratic step and forces= 70.82 degrees. Linear search not attempted -- first point. TrRot= 0.000012 -0.000069 -0.000024 0.000008 -0.000008 0.000008 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.35907 0.00005 0.00000 0.00000 0.00000 4.35907 Y1 1.32017 -0.00010 0.00000 -0.00063 -0.00063 1.31954 Z1 -1.25334 -0.00003 0.00000 -0.00027 -0.00026 -1.25359 X2 5.50895 0.00000 0.00000 -0.00009 -0.00009 5.50885 Y2 2.37195 0.00001 0.00000 -0.00068 -0.00066 2.37129 Z2 -2.62756 0.00001 0.00000 -0.00036 -0.00034 -2.62790 X3 4.35911 -0.00004 0.00000 -0.00020 -0.00016 4.35896 Y3 -1.31923 0.00003 0.00000 -0.00033 -0.00033 -1.31956 Z3 -1.25433 0.00003 0.00000 0.00009 0.00010 -1.25423 X4 5.50923 0.00000 0.00000 -0.00065 -0.00058 5.50865 Y4 -2.36991 -0.00001 0.00000 -0.00086 -0.00083 -2.37074 Z4 -2.62919 0.00001 0.00000 0.00013 0.00014 -2.62905 X5 2.59003 -0.00015 0.00000 -0.00044 -0.00047 2.58957 Y5 2.56128 0.00000 0.00000 -0.00019 -0.00021 2.56106 Z5 0.25453 -0.00004 0.00000 -0.00053 -0.00053 0.25400 X6 2.28945 0.00001 0.00000 0.00078 0.00072 2.29016 Y6 4.61318 0.00001 0.00000 0.00003 0.00000 4.61318 Z6 0.05966 0.00000 0.00000 -0.00038 -0.00038 0.05928 X7 2.58956 -0.00004 0.00000 -0.00027 -0.00022 2.58935 Y7 -2.56160 -0.00003 0.00000 -0.00003 -0.00006 -2.56166 Z7 0.25237 -0.00007 0.00000 0.00039 0.00039 0.25276 X8 2.28979 0.00002 0.00000 -0.00012 -0.00003 2.28976 Y8 -4.61380 0.00010 0.00000 0.00018 0.00015 -4.61366 Z8 0.05612 0.00002 0.00000 0.00093 0.00092 0.05705 X9 1.82515 0.00002 0.00000 0.00008 0.00005 1.82520 Y9 1.43703 0.00000 0.00000 0.00031 0.00027 1.43730 Z9 2.71958 0.00001 0.00000 -0.00007 -0.00007 2.71951 X10 -0.08474 -0.00002 0.00000 -0.00010 -0.00014 -0.08489 Y10 2.16423 0.00002 0.00000 0.00044 0.00037 2.16460 Z10 3.29830 0.00000 0.00000 -0.00050 -0.00052 3.29777 X11 3.19931 0.00000 0.00000 -0.00027 -0.00032 3.19899 Y11 2.13469 -0.00001 0.00000 0.00058 0.00056 2.13525 Z11 4.18722 0.00001 0.00000 0.00011 0.00011 4.18733 X12 1.82469 0.00010 0.00000 0.00036 0.00038 1.82507 Y12 -1.43924 -0.00002 0.00000 0.00026 0.00023 -1.43902 Z12 2.71843 -0.00003 0.00000 0.00040 0.00039 2.71881 X13 3.19831 0.00001 0.00000 0.00048 0.00050 3.19881 Y13 -2.13829 0.00000 0.00000 0.00051 0.00050 -2.13779 Z13 4.18591 0.00000 0.00000 0.00038 0.00038 4.18630 X14 -0.08519 -0.00007 0.00000 0.00009 0.00012 -0.08507 Y14 -2.16681 -0.00001 0.00000 0.00044 0.00037 -2.16644 Z14 3.29619 0.00002 0.00000 0.00056 0.00054 3.29673 X15 -0.55152 0.00006 0.00000 0.00028 0.00029 -0.55124 Y15 1.33260 0.00004 0.00000 0.00052 0.00044 1.33303 Z15 -2.07809 0.00008 0.00000 0.00055 0.00052 -2.07756 X16 0.12562 -0.00003 0.00000 -0.00057 -0.00057 0.12505 Y16 2.54581 -0.00004 0.00000 0.00032 0.00025 2.54606 Z16 -3.60547 0.00002 0.00000 0.00012 0.00010 -3.60538 X17 -0.55174 0.00011 0.00000 0.00034 0.00039 -0.55136 Y17 -1.33240 -0.00008 0.00000 0.00025 0.00017 -1.33223 Z17 -2.07813 -0.00002 0.00000 -0.00005 -0.00007 -2.07820 X18 0.12476 -0.00007 0.00000 -0.00003 0.00006 0.12481 Y18 -2.54561 0.00009 0.00000 0.00109 0.00102 -2.54459 Z18 -3.60618 0.00008 0.00000 -0.00039 -0.00041 -3.60659 X19 -3.92539 0.00003 0.00000 0.00001 0.00001 -3.92538 Y19 0.00043 -0.00003 0.00000 -0.00036 -0.00050 -0.00006 Z19 0.51776 -0.00002 0.00000 -0.00016 -0.00022 0.51755 X20 -2.69272 0.00001 0.00000 -0.00011 -0.00013 -2.69285 Y20 2.15428 -0.00001 0.00000 -0.00011 -0.00023 2.15405 Z20 -0.45039 -0.00004 0.00000 0.00023 0.00019 -0.45020 X21 -2.69310 -0.00002 0.00000 0.00001 0.00006 -2.69304 Y21 -2.15374 0.00006 0.00000 0.00002 -0.00009 -2.15383 Z21 -0.45051 -0.00003 0.00000 -0.00067 -0.00072 -0.45123 X22 -3.56351 0.00002 0.00000 -0.00013 -0.00019 -3.56370 Y22 4.19332 -0.00003 0.00000 -0.00032 -0.00045 4.19287 Z22 0.18524 0.00000 0.00000 0.00081 0.00076 0.18600 X23 -3.56444 0.00001 0.00000 0.00027 0.00035 -3.56408 Y23 -4.19254 0.00001 0.00000 -0.00021 -0.00033 -4.19287 Z23 0.18502 0.00000 0.00000 -0.00097 -0.00102 0.18400 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-4.072782D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# freq am1 geom=connectivity||exo_opt3_freq||0,1|C,2.3067216,0.69860253,-0.66 323766|H,2.91520945,1.25518114,-1.39044621|C,2.30674289,-0.69810686,-0 .66376362|H,2.91535817,-1.25410239,-1.39130917|C,1.37058731,1.35536886 ,0.1346903|H,1.2115223,2.4411922,0.03157015|C,1.37033775,-1.35553918,0 .13355022|H,1.21170714,-2.44151872,0.02969964|C,0.96582764,0.7604414,1 .43914172|H,-0.04484388,1.14526307,1.74538389|H,1.69300193,1.12962836, 2.21577947|C,0.96558664,-0.76161541,1.43852918|H,1.69247109,-1.1315332 8,2.21509053|H,-0.04507853,-1.14662417,1.74426854|C,-0.29185408,0.7051 7912,-1.09967549|H,0.06647284,1.34718624,-1.90793483|C,-0.29196881,-0. 70507475,-1.0996966|H,0.06601879,-1.34707924,-1.90830789|O,-2.07722786 ,0.00022907,0.27398783|C,-1.4249247,1.13999704,-0.23833536|C,-1.425129 61,-1.13970857,-0.23839829|O,-1.8857291,2.21901033,0.09802571|O,-1.886 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86||-0.00004556,0.00010035,0.00003244,-0.00000409,-0.00000597,-0.00000 712,0.00003731,-0.00003405,-0.00002984,0.00000381,0.00001017,-0.000012 35,0.00015426,-0.00000344,0.00004260,-0.00001391,-0.00000561,-0.000000 90,0.00004242,0.00003285,0.00006821,-0.00001909,-0.00010320,-0.0000152 2,-0.00002263,-0.00000251,-0.00001077,0.00002043,-0.00001982,0.0000021 3,0.00000288,0.00000524,-0.00001270,-0.00010120,0.00001874,0.00002853, -0.00001100,0.00000375,0.00000327,0.00006722,0.00001219,-0.00001970,-0 .00005787,-0.00004221,-0.00008105,0.00003267,0.00004257,-0.00001515,-0 .00011377,0.00007586,0.00002127,0.00007061,-0.00009340,-0.00007671,-0. 00003275,0.00003345,0.00001607,-0.00001061,0.00001220,0.00003934,0.000 02472,-0.00005899,0.00002532,-0.00001613,0.00002900,0.00000323,-0.0000 0772,-0.00000716,-0.00000092|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 15:10:21 2011.