Entering Link 1 = C:\G09W\l1.exe PID= 2392. 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\endo_opt3_freq. chk ---------------------------- # 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; -------------- endo_opt3_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84598 0.69827 1.43618 C -0.84588 -0.69891 1.43577 C -1.3035 1.35709 0.29721 C -1.30306 -1.35729 0.29637 C -2.40185 0.76145 -0.51552 C -2.40154 -0.76148 -0.51617 C 0.27711 0.70429 -1.0261 C 0.27731 -0.70429 -1.02612 O 2.15475 0.00022 0.21858 C 1.46675 1.13978 -0.24323 C 1.46698 -1.13951 -0.24315 O 1.94918 2.21978 0.05785 O 1.9496 -2.2194 0.05802 H -0.14256 1.34893 -1.80257 H -0.14197 -1.34909 -1.80279 H -1.15304 -2.44448 0.19097 H -3.37615 -1.12989 -0.0889 H -2.35215 -1.14398 -1.57022 H -3.37637 1.12926 -0.08753 H -2.35302 1.14474 -1.56936 H -1.15345 2.44412 0.1922 H -0.34885 1.25388 2.24584 H -0.34876 -1.25483 2.24523 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 -0.845975 0.698275 1.436181 2 6 0 -0.845880 -0.698909 1.435774 3 6 0 -1.303504 1.357089 0.297215 4 6 0 -1.303057 -1.357289 0.296371 5 6 0 -2.401853 0.761451 -0.515523 6 6 0 -2.401544 -0.761478 -0.516169 7 6 0 0.277115 0.704294 -1.026100 8 6 0 0.277306 -0.704286 -1.026124 9 8 0 2.154754 0.000218 0.218582 10 6 0 1.466750 1.139781 -0.243226 11 6 0 1.466978 -1.139509 -0.243146 12 8 0 1.949184 2.219782 0.057847 13 8 0 1.949602 -2.219398 0.058022 14 1 0 -0.142560 1.348930 -1.802565 15 1 0 -0.141972 -1.349093 -1.802787 16 1 0 -1.153042 -2.444476 0.190972 17 1 0 -3.376150 -1.129890 -0.088903 18 1 0 -2.352148 -1.143979 -1.570217 19 1 0 -3.376373 1.129258 -0.087534 20 1 0 -2.353024 1.144744 -1.569356 21 1 0 -1.153452 2.444124 0.192201 22 1 0 -0.348852 1.253882 2.245845 23 1 0 -0.348758 -1.254829 2.245226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397184 0.000000 3 C 1.393059 2.394340 0.000000 4 C 2.394460 1.393096 2.714379 0.000000 5 C 2.496777 2.891585 1.490536 2.521029 0.000000 6 C 2.891772 2.496815 2.521034 1.490599 1.522929 7 C 2.706326 3.048101 2.162327 2.914790 2.727788 8 C 3.048259 2.706015 2.915382 2.161702 3.096287 9 O 3.312734 3.312723 3.715754 3.715553 4.677719 10 C 2.892064 3.398246 2.830831 3.768071 3.896585 11 C 3.398138 2.891749 3.768363 2.830478 4.319224 12 O 3.468098 4.269639 3.373650 4.840393 4.624609 13 O 4.269355 3.467680 4.840575 3.373401 5.305618 14 H 3.377518 3.895528 2.399361 3.616063 2.665711 15 H 3.895928 3.377351 3.616986 2.398885 3.349404 16 H 3.394365 2.165845 3.806024 1.102537 3.512354 17 H 3.474169 2.985406 3.260370 2.120816 2.169891 18 H 3.834173 3.391594 3.292764 2.151799 2.178420 19 H 2.985023 3.473622 2.120548 3.260205 1.126119 20 H 3.391723 3.834233 2.151899 3.292953 1.122436 21 H 2.165645 3.394072 1.102356 3.805782 2.211508 22 H 1.100630 2.171783 2.172365 3.395464 3.475982 23 H 2.171726 1.100632 3.395350 2.172377 3.987771 6 7 8 9 10 6 C 0.000000 7 C 3.095761 0.000000 8 C 2.727556 1.408580 0.000000 9 O 4.677594 2.360187 2.360175 0.000000 10 C 4.318910 1.489219 2.329869 1.408978 0.000000 11 C 3.896526 2.329893 1.489226 1.408973 2.279290 12 O 5.305303 2.503489 3.538409 2.234851 1.220569 13 O 4.624684 3.538433 2.503500 2.234851 3.407048 14 H 3.348380 1.092969 2.234915 3.343907 2.250592 15 H 2.665773 2.235012 1.093058 3.343878 3.348838 16 H 2.211625 3.666247 2.560366 4.113246 4.460799 17 H 1.126117 4.193914 3.795690 5.653546 5.350598 18 H 1.122392 3.259632 2.720918 4.982082 4.643323 19 H 2.170000 3.795981 4.194306 5.653476 4.845636 20 H 2.178357 2.721535 3.260774 4.982642 4.043429 21 H 3.512180 2.560818 3.666589 4.113101 2.959116 22 H 3.987975 3.376315 3.864230 3.456806 3.083002 23 H 3.476007 3.864124 3.375912 3.456877 3.901617 11 12 13 14 15 11 C 0.000000 12 O 3.407045 0.000000 13 O 1.220569 4.439179 0.000000 14 H 3.348841 2.931708 4.535625 0.000000 15 H 2.250584 4.535611 2.931676 2.698024 0.000000 16 H 2.959037 5.603287 3.113637 4.402862 2.489417 17 H 4.845593 6.292933 5.438037 4.420100 3.666791 18 H 4.043125 5.697976 4.723636 3.339290 2.231824 19 H 5.350660 5.438008 6.292908 3.667033 4.421048 20 H 4.644250 4.723610 5.698982 2.232090 3.341027 21 H 4.460786 3.113636 5.603159 2.490070 4.403586 22 H 3.901363 3.316815 4.704586 4.054777 4.817645 23 H 3.082563 4.705112 3.316130 4.817332 4.054387 16 17 18 19 20 16 H 0.000000 17 H 2.597821 0.000000 18 H 2.496184 1.800852 0.000000 19 H 4.218096 2.259148 2.900860 0.000000 20 H 4.173872 2.900429 2.288723 1.800911 0.000000 21 H 4.888600 4.218172 4.173424 2.597788 2.496086 22 H 4.306631 4.505324 4.932064 3.824404 4.310960 23 H 2.506410 3.824770 4.310853 4.504674 4.932146 21 22 23 21 H 0.000000 22 H 2.506294 0.000000 23 H 4.306355 2.508711 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845975 0.698275 1.436181 2 6 0 -0.845880 -0.698909 1.435774 3 6 0 -1.303504 1.357089 0.297215 4 6 0 -1.303057 -1.357289 0.296371 5 6 0 -2.401853 0.761451 -0.515523 6 6 0 -2.401544 -0.761478 -0.516169 7 6 0 0.277115 0.704294 -1.026100 8 6 0 0.277306 -0.704286 -1.026124 9 8 0 2.154754 0.000218 0.218582 10 6 0 1.466750 1.139781 -0.243226 11 6 0 1.466978 -1.139509 -0.243146 12 8 0 1.949184 2.219782 0.057847 13 8 0 1.949602 -2.219398 0.058022 14 1 0 -0.142560 1.348930 -1.802565 15 1 0 -0.141972 -1.349093 -1.802787 16 1 0 -1.153042 -2.444476 0.190972 17 1 0 -3.376150 -1.129890 -0.088903 18 1 0 -2.352148 -1.143979 -1.570217 19 1 0 -3.376373 1.129258 -0.087534 20 1 0 -2.353024 1.144744 -1.569356 21 1 0 -1.153452 2.444124 0.192201 22 1 0 -0.348852 1.253882 2.245845 23 1 0 -0.348758 -1.254829 2.245226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578272 0.8581908 0.6509995 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 468.6299686157 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) = -0.515047876651E-01 A.U. after 15 cycles Convg = 0.6886D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.52D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45887 -1.44114 -1.36645 -1.22981 Alpha occ. eigenvalues -- -1.19323 -1.18302 -0.96999 -0.89294 -0.87036 Alpha occ. eigenvalues -- -0.83217 -0.81046 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54050 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36841 -0.34508 Alpha virt. eigenvalues -- -0.03567 -0.02014 0.02870 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10661 0.11412 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14625 0.15075 0.15204 0.15540 Alpha virt. eigenvalues -- 0.15824 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207053 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258686 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678865 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678885 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265293 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826740 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900621 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909882 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847265 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847284 Mulliken atomic charges: 1 1 C -0.150410 2 C -0.150342 3 C -0.083268 4 C -0.083368 5 C -0.140058 6 C -0.140040 7 C -0.207053 8 C -0.206842 9 O -0.258686 10 C 0.321135 11 C 0.321115 12 O -0.265293 13 O -0.265278 14 H 0.173260 15 H 0.173264 16 H 0.138728 17 H 0.099375 18 H 0.090097 19 H 0.099379 20 H 0.090118 21 H 0.138720 22 H 0.152735 23 H 0.152716 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002324 2 C 0.002374 3 C 0.055451 4 C 0.055360 5 C 0.049439 6 C 0.049431 7 C -0.033793 8 C -0.033579 9 O -0.258686 10 C 0.321135 11 C 0.321115 12 O -0.265293 13 O -0.265278 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.189210 2 C -0.188865 3 C -0.065731 4 C -0.066307 5 C -0.042016 6 C -0.041901 7 C -0.151363 8 C -0.150702 9 O -0.809823 10 C 1.115180 11 C 1.114961 12 O -0.711103 13 O -0.711028 14 H 0.116813 15 H 0.116790 16 H 0.098141 17 H 0.050498 18 H 0.036068 19 H 0.050509 20 H 0.036108 21 H 0.098082 22 H 0.147460 23 H 0.147439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041750 2 C -0.041426 3 C 0.032351 4 C 0.031834 5 C 0.044601 6 C 0.044665 7 C -0.034550 8 C -0.033913 9 O -0.809823 10 C 1.115180 11 C 1.114961 12 O -0.711103 13 O -0.711028 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8582 Y= -0.0011 Z= -1.9275 Tot= 6.1672 N-N= 4.686299686157D+02 E-N=-8.394635698618D+02 KE=-4.711713157659D+01 Exact polarizability: 98.606 -0.003 121.586 -0.862 0.001 82.624 Approx polarizability: 66.345 -0.004 116.014 -0.835 -0.001 72.224 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 --- -807.0952 -0.7266 -0.2259 -0.0104 1.0794 2.1802 Low frequencies --- 2.8588 62.4833 111.7924 ****** 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 -- -807.0952 62.4832 111.7924 Red. masses -- 6.7046 4.3333 6.7999 Frc consts -- 2.5732 0.0100 0.0501 IR Inten -- 71.1914 1.5321 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 6 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 9 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 10 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 11 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 12 8 -0.01 0.00 0.00 0.02 -0.05 0.19 -0.21 0.01 0.15 13 8 -0.01 0.00 0.00 -0.02 -0.06 -0.19 -0.20 -0.01 0.15 14 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 15 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 16 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 17 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 18 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 19 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 20 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 21 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 22 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 23 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 4 5 6 A A A Frequencies -- 113.7088 166.4117 188.0010 Red. masses -- 7.1781 15.5189 2.2282 Frc consts -- 0.0547 0.2532 0.0464 IR Inten -- 0.2344 0.9922 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 5 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 6 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 9 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 10 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 11 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 12 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 13 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 14 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 15 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 16 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 17 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 18 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 19 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 20 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 21 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 22 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 23 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 7 8 9 A A A Frequencies -- 221.9018 241.3234 340.3901 Red. masses -- 4.0742 3.2176 3.0427 Frc consts -- 0.1182 0.1104 0.2077 IR Inten -- 4.6991 0.6180 0.4163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 5 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 6 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 9 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 11 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 12 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 13 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 14 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 15 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 16 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 17 1 0.15 0.01 -0.22 -0.08 -0.13 -0.35 -0.03 0.00 -0.34 18 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 19 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 -0.03 0.00 -0.33 20 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 21 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 22 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.15 23 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.01 -0.14 10 11 12 A A A Frequencies -- 392.2960 447.4997 492.3557 Red. masses -- 10.8442 7.7043 2.1140 Frc consts -- 0.9833 0.9090 0.3019 IR Inten -- 18.4901 0.2181 0.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 5 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 6 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 7 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 9 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 10 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 -0.01 -0.01 0.02 11 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.01 -0.01 -0.02 12 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 13 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 14 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 15 1 0.20 -0.01 0.11 0.08 0.18 -0.37 0.03 0.05 -0.07 16 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 17 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 18 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 19 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 20 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 21 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 22 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26 23 1 -0.07 0.00 -0.01 0.11 0.06 -0.02 -0.53 -0.06 0.26 13 14 15 A A A Frequencies -- 549.6935 583.2625 600.6014 Red. masses -- 6.4141 5.5395 5.4349 Frc consts -- 1.1419 1.1103 1.1551 IR Inten -- 11.8741 0.8281 0.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 3 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 4 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 5 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 6 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 9 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 10 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 11 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 12 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 13 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 14 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 15 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 16 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 17 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 18 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 19 1 0.08 -0.10 0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 20 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 21 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 22 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 23 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 16 17 18 A A A Frequencies -- 677.9067 698.3469 732.2806 Red. masses -- 7.2781 12.1378 5.9068 Frc consts -- 1.9706 3.4876 1.8662 IR Inten -- 6.6456 1.4028 5.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 3 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 5 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 6 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 7 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 9 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 10 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 11 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 12 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 13 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 14 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 15 1 0.31 -0.09 -0.14 -0.01 0.25 -0.13 -0.41 -0.19 0.20 16 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 17 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 18 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 19 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 20 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 21 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 22 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 23 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 773.3803 800.3582 802.0452 Red. masses -- 6.3622 1.2582 1.1395 Frc consts -- 2.2420 0.4749 0.4319 IR Inten -- 2.2930 0.6790 62.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.06 -0.01 0.01 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 9 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.19 0.26 -0.34 0.23 -0.03 -0.18 -0.08 -0.01 0.06 15 1 -0.19 0.26 0.34 0.23 0.03 -0.18 -0.08 0.01 0.06 16 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 17 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11 18 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.07 -0.01 19 1 0.04 -0.01 0.06 -0.12 0.24 -0.34 -0.03 0.07 -0.11 20 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.07 -0.01 21 1 -0.13 0.05 0.13 -0.06 0.05 0.03 0.39 -0.08 -0.27 22 1 -0.04 -0.03 0.01 -0.11 -0.02 0.06 0.41 -0.06 -0.22 23 1 0.04 -0.03 0.00 -0.11 0.02 0.06 0.41 0.06 -0.22 22 23 24 A A A Frequencies -- 879.9297 896.0396 974.1380 Red. masses -- 1.5273 1.1395 1.6005 Frc consts -- 0.6967 0.5390 0.8949 IR Inten -- 1.6696 15.6587 0.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 0.01 0.05 -0.09 -0.05 0.01 0.03 -0.10 0.04 -0.03 3 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 4 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 5 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 6 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 7 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 10 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 11 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.29 -0.15 -0.31 15 1 -0.02 0.05 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 16 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 17 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 18 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 19 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 20 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 21 1 0.45 -0.18 -0.37 -0.20 0.06 0.19 -0.32 -0.01 0.14 22 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 23 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 25 26 27 A A A Frequencies -- 980.9935 982.9896 995.2974 Red. masses -- 1.3118 1.4230 1.8953 Frc consts -- 0.7438 0.8101 1.1062 IR Inten -- 1.7791 6.1465 0.0701 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 2 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 5 6 -0.01 0.03 -0.03 -0.01 -0.01 0.01 0.00 -0.04 0.08 6 6 -0.01 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.04 -0.08 7 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 8 6 -0.01 0.00 0.02 -0.03 0.00 0.02 0.06 0.01 -0.04 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 11 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.25 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 15 1 0.24 0.18 -0.26 0.22 0.11 -0.22 -0.34 -0.15 0.32 16 1 0.38 0.05 -0.23 -0.20 -0.03 0.15 -0.27 0.06 0.14 17 1 -0.07 0.16 0.01 0.04 -0.02 0.06 0.12 -0.13 0.14 18 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 19 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 20 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.25 -0.06 0.08 21 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 22 1 -0.19 0.00 0.15 -0.48 0.03 0.26 -0.09 -0.08 -0.02 23 1 -0.18 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 28 29 30 A A A Frequencies -- 1058.8282 1060.4419 1071.4622 Red. masses -- 2.1787 1.6512 1.9843 Frc consts -- 1.4391 1.0940 1.3422 IR Inten -- 1.7611 2.3096 7.1808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.05 0.01 -0.04 0.02 0.00 0.00 2 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 6 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.02 0.00 0.04 7 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 8 6 -0.03 -0.02 -0.05 -0.04 -0.02 0.01 -0.06 -0.03 -0.09 9 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 10 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 11 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 12 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 13 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 14 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 15 1 -0.05 -0.19 0.11 0.06 0.19 -0.23 -0.56 0.30 -0.08 16 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 17 1 -0.07 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 18 1 -0.09 -0.17 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 19 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 20 1 -0.07 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 21 1 0.25 0.09 0.45 -0.22 0.01 0.07 0.04 -0.03 -0.04 22 1 0.08 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 23 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 31 32 33 A A A Frequencies -- 1094.2078 1099.5800 1099.7058 Red. masses -- 1.6238 2.2711 1.7863 Frc consts -- 1.1454 1.6179 1.2728 IR Inten -- 5.1896 7.8623 13.9350 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 -0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 -0.03 4 6 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03 5 6 0.03 -0.03 0.02 0.03 -0.01 0.01 -0.10 -0.01 -0.01 6 6 0.03 0.03 0.02 0.00 0.02 0.00 0.11 -0.01 0.02 7 6 -0.11 0.03 -0.07 -0.12 -0.01 -0.09 0.03 -0.02 -0.02 8 6 -0.11 -0.03 -0.07 -0.11 0.01 -0.09 -0.05 -0.02 0.00 9 8 0.03 0.00 0.03 0.16 -0.01 0.10 0.02 0.06 0.01 10 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 11 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 12 8 0.02 0.06 0.02 0.04 0.06 0.02 0.00 -0.01 0.00 13 8 0.02 -0.06 0.02 0.04 -0.06 0.02 0.01 -0.02 0.00 14 1 0.27 0.55 0.16 -0.42 -0.44 -0.30 -0.06 0.08 0.11 15 1 0.27 -0.55 0.16 -0.42 0.41 -0.26 -0.03 0.16 -0.17 16 1 0.03 0.03 -0.16 -0.04 -0.01 -0.03 0.04 0.11 -0.16 17 1 -0.06 0.19 -0.01 -0.04 0.05 -0.06 0.23 -0.18 0.22 18 1 0.06 -0.05 0.05 -0.02 0.07 -0.02 0.08 -0.25 0.10 19 1 -0.05 -0.19 -0.01 0.02 0.00 0.00 -0.23 -0.18 -0.23 20 1 0.06 0.05 0.05 0.00 0.00 0.01 -0.08 -0.25 -0.10 21 1 0.03 -0.03 -0.16 -0.03 -0.02 -0.07 -0.05 0.11 0.15 22 1 -0.02 0.03 -0.01 -0.01 0.06 -0.03 0.14 -0.34 0.19 23 1 -0.02 -0.03 -0.01 0.02 0.03 0.02 -0.14 -0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4638 1170.7218 1182.0653 Red. masses -- 1.2124 1.1504 1.2218 Frc consts -- 0.9702 0.9290 1.0059 IR Inten -- 1.6723 1.5612 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 4 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 5 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 6 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 15 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 16 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.33 17 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 18 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 19 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 20 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 21 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 22 1 -0.03 -0.01 -0.05 0.01 -0.06 0.02 -0.13 0.39 -0.25 23 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 37 38 39 A A A Frequencies -- 1201.5772 1204.1710 1208.9232 Red. masses -- 1.4150 1.1540 3.0349 Frc consts -- 1.2037 0.9859 2.6133 IR Inten -- 1.1267 34.4028 232.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 0.07 0.01 -0.01 0.00 0.00 -0.01 0.00 3 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 5 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 6 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 7 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 8 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 9 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 10 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 11 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 14 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.32 -0.33 -0.16 15 1 -0.07 0.00 0.04 -0.04 0.08 -0.06 0.32 -0.33 0.16 16 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.32 17 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.00 18 1 -0.02 -0.07 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 19 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 20 1 -0.02 0.08 0.01 0.06 0.20 0.06 0.02 0.13 0.04 21 1 -0.14 0.09 -0.16 -0.32 0.01 -0.46 -0.19 0.00 -0.31 22 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.15 0.08 23 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.15 -0.08 40 41 42 A A A Frequencies -- 1240.4341 1306.6485 1335.7110 Red. masses -- 1.1162 2.8435 1.3216 Frc consts -- 1.0119 2.8604 1.3892 IR Inten -- 2.6850 10.9433 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 14 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 15 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 16 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 17 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 18 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 19 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 20 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 21 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 22 1 0.02 -0.04 0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 23 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 43 44 45 A A A Frequencies -- 1391.4471 1391.4495 1403.8535 Red. masses -- 1.2069 5.1544 1.4334 Frc consts -- 1.3767 5.8798 1.6644 IR Inten -- 21.1380 189.1761 10.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.02 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 3 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 0.04 0.00 4 6 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.04 0.00 5 6 0.03 -0.05 0.02 -0.04 0.03 -0.02 -0.08 -0.08 -0.05 6 6 -0.03 -0.05 -0.02 0.00 0.04 0.01 -0.08 0.08 -0.06 7 6 0.01 0.00 0.01 0.09 0.02 0.06 0.00 0.00 -0.01 8 6 0.02 -0.01 0.01 0.09 -0.02 0.06 0.00 0.00 -0.01 9 8 0.03 0.00 0.02 0.21 0.00 0.14 -0.01 0.00 -0.01 10 6 -0.04 0.03 -0.03 -0.26 0.17 -0.18 0.02 -0.01 0.01 11 6 -0.04 -0.02 -0.03 -0.26 -0.17 -0.18 0.02 0.01 0.01 12 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 14 1 0.06 0.05 0.02 0.15 0.18 0.14 -0.04 -0.02 0.00 15 1 0.00 -0.01 0.02 0.19 -0.20 0.14 -0.04 0.02 0.00 16 1 -0.02 0.01 -0.01 0.03 -0.02 0.02 0.10 -0.04 0.10 17 1 0.07 0.26 0.42 -0.03 -0.10 -0.16 0.11 0.17 0.42 18 1 0.45 0.24 -0.09 -0.16 -0.11 0.04 0.48 0.12 -0.03 19 1 -0.06 0.24 -0.39 0.06 -0.23 0.37 0.11 -0.17 0.41 20 1 -0.42 0.23 0.08 0.40 -0.20 -0.07 0.48 -0.12 -0.03 21 1 0.02 0.02 0.01 0.01 0.00 0.01 0.10 0.04 0.10 22 1 -0.01 0.04 -0.02 0.00 -0.02 0.02 0.01 0.04 0.00 23 1 0.01 0.04 0.03 -0.01 -0.04 -0.01 0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 1408.2763 1441.3375 1479.8604 Red. masses -- 2.1021 2.3161 5.6540 Frc consts -- 2.4563 2.8349 7.2954 IR Inten -- 1.5196 3.1150 97.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.07 2 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 3 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 4 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 5 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 6 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 15 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 16 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 17 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 18 1 0.21 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 19 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 20 1 0.21 -0.37 -0.16 -0.26 -0.36 -0.10 0.08 0.10 0.05 21 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 22 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 23 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 49 50 51 A A A Frequencies -- 1545.0160 1672.5034 1695.3409 Red. masses -- 4.5378 9.5405 8.4325 Frc consts -- 6.3821 15.7238 14.2797 IR Inten -- 2.8017 13.5803 18.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 4 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 5 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 6 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 7 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 8 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 15 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 16 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 17 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 18 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 19 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 20 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 21 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 22 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 23 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3483 2175.7647 2985.5819 Red. masses -- 13.1577 12.8776 1.0862 Frc consts -- 34.1665 35.9177 5.7043 IR Inten -- 616.7148 199.9608 0.5090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 7 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 11 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 12 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 13 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 14 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 21 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0965 3078.4630 3079.3724 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8574 5.8773 IR Inten -- 11.2980 6.2822 2.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.05 0.03 -0.02 0.03 0.02 -0.02 0.02 6 6 -0.04 0.00 0.05 0.02 0.02 0.03 -0.03 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.51 0.20 -0.21 -0.29 -0.10 0.15 0.40 0.14 -0.19 18 1 0.00 -0.14 -0.36 0.03 -0.17 -0.49 -0.04 0.20 0.59 19 1 0.51 -0.20 -0.21 -0.38 0.13 0.19 -0.32 0.11 0.16 20 1 0.00 0.14 -0.36 0.04 0.21 -0.61 0.03 0.16 -0.47 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3163.6551 3165.1889 3179.4950 Red. masses -- 1.0784 1.0777 1.0779 Frc consts -- 6.3595 6.3612 6.4199 IR Inten -- 43.3206 17.2655 45.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.03 0.04 2 6 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 0.03 -0.04 3 6 0.00 -0.03 0.00 -0.01 -0.07 0.01 0.00 0.01 0.00 4 6 0.01 -0.07 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 16 1 -0.13 0.90 0.09 0.05 -0.32 -0.03 0.02 -0.15 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.05 0.33 -0.03 0.13 0.89 -0.09 -0.02 -0.16 0.02 22 1 -0.03 -0.03 -0.05 -0.11 -0.12 -0.18 -0.30 -0.34 -0.51 23 1 0.09 -0.11 0.16 -0.04 0.05 -0.07 0.31 -0.35 0.51 61 62 63 A A A Frequencies -- 3189.8584 3219.5614 3226.3998 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5152 6.5994 6.6694 IR Inten -- 74.2463 52.8375 86.0923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.02 -0.04 0.04 8 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.03 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 0.02 0.26 -0.40 0.47 -0.29 0.43 -0.52 15 1 0.01 0.02 0.02 -0.29 -0.43 -0.52 -0.26 -0.40 -0.47 16 1 0.02 -0.17 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.30 0.35 0.50 0.00 0.00 0.01 0.01 0.01 0.02 23 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.808532102.960252772.26202 X 0.99985 -0.00001 0.01756 Y 0.00001 1.00000 -0.00004 Z -0.01756 0.00004 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04119 0.03124 Rotational constants (GHZ): 1.25783 0.85819 0.65100 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.2 (Joules/Mol) 116.08872 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.84 163.60 239.43 270.49 (Kelvin) 319.27 347.21 489.74 564.43 643.85 708.39 790.89 839.18 864.13 975.36 1004.76 1053.59 1112.72 1151.54 1153.96 1266.02 1289.20 1401.57 1411.43 1414.30 1432.01 1523.42 1525.74 1541.59 1574.32 1582.05 1582.23 1676.84 1684.41 1700.73 1728.80 1732.53 1739.37 1784.71 1879.97 1921.79 2001.98 2001.98 2019.83 2026.19 2073.76 2129.19 2222.93 2406.36 2439.21 3020.49 3130.44 4295.58 4327.97 4429.22 4430.52 4551.79 4554.00 4574.58 4589.49 4632.22 4642.06 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.443 99.497 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.481 27.556 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339293D-68 -68.469424 -157.656676 Total V=0 0.420817D+17 16.624093 38.278390 Vib (Bot) 0.350900D-82 -82.454816 -189.859231 Vib (Bot) 1 0.330396D+01 0.519035 1.195122 Vib (Bot) 2 0.183137D+01 0.262776 0.605064 Vib (Bot) 3 0.179975D+01 0.255213 0.587649 Vib (Bot) 4 0.121241D+01 0.083650 0.192612 Vib (Bot) 5 0.106534D+01 0.027489 0.063295 Vib (Bot) 6 0.890689D+00 -0.050274 -0.115760 Vib (Bot) 7 0.812032D+00 -0.090427 -0.208215 Vib (Bot) 8 0.545372D+00 -0.263307 -0.606287 Vib (Bot) 9 0.456889D+00 -0.340190 -0.783316 Vib (Bot) 10 0.383989D+00 -0.415682 -0.957142 Vib (Bot) 11 0.336068D+00 -0.473573 -1.090443 Vib (Bot) 12 0.285575D+00 -0.544280 -1.253251 Vib (Bot) 13 0.260404D+00 -0.584352 -1.345521 Vib (Bot) 14 0.248463D+00 -0.604738 -1.392460 Vib (V=0) 0.435213D+03 2.638702 6.075835 Vib (V=0) 1 0.384158D+01 0.584510 1.345883 Vib (V=0) 2 0.239840D+01 0.379921 0.874801 Vib (V=0) 3 0.236792D+01 0.374366 0.862010 Vib (V=0) 4 0.181147D+01 0.258030 0.594137 Vib (V=0) 5 0.167684D+01 0.224492 0.516911 Vib (V=0) 6 0.152143D+01 0.182253 0.419653 Vib (V=0) 7 0.145362D+01 0.162452 0.374059 Vib (V=0) 8 0.123989D+01 0.093382 0.215019 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113043D+01 0.053245 0.122602 Vib (V=0) 11 0.110245D+01 0.042357 0.097532 Vib (V=0) 12 0.107581D+01 0.031734 0.073071 Vib (V=0) 13 0.106375D+01 0.026838 0.061797 Vib (V=0) 14 0.105833D+01 0.024622 0.056694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103532D+07 6.015076 13.850224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008311 -0.000060347 0.000044304 2 6 0.000022835 0.000028588 0.000060742 3 6 0.000045904 0.000021114 -0.000110635 4 6 -0.000006415 -0.000103486 -0.000091792 5 6 -0.000005546 0.000027737 -0.000001256 6 6 0.000012997 -0.000026414 0.000043779 7 6 -0.000055138 0.000041225 0.000030750 8 6 -0.000098086 -0.000071259 -0.000005735 9 8 -0.000003881 -0.000003960 -0.000000514 10 6 -0.000004893 -0.000023994 -0.000016941 11 6 0.000023341 0.000032201 -0.000013438 12 8 0.000001461 -0.000000944 0.000003574 13 8 -0.000001674 0.000002219 0.000002574 14 1 0.000024665 -0.000022055 0.000011597 15 1 0.000047747 0.000060178 0.000036760 16 1 -0.000014716 0.000107452 0.000016396 17 1 0.000014408 -0.000007591 0.000013617 18 1 0.000000925 -0.000001221 -0.000027336 19 1 -0.000002947 -0.000007343 0.000000831 20 1 0.000006626 0.000004198 0.000004023 21 1 -0.000003437 0.000010179 -0.000003423 22 1 -0.000006960 0.000003437 0.000001699 23 1 -0.000005525 -0.000009913 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110635 RMS 0.000036822 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 --- -0.25839 0.00076 0.00298 0.00341 0.00467 Eigenvalues --- 0.00932 0.00994 0.01146 0.01651 0.01706 Eigenvalues --- 0.02938 0.03027 0.03836 0.03914 0.04344 Eigenvalues --- 0.04621 0.04769 0.05302 0.05524 0.05533 Eigenvalues --- 0.05632 0.06251 0.06624 0.07484 0.08463 Eigenvalues --- 0.09157 0.10030 0.11305 0.11865 0.12964 Eigenvalues --- 0.15000 0.16142 0.17487 0.19884 0.21557 Eigenvalues --- 0.22724 0.23167 0.25783 0.25995 0.26865 Eigenvalues --- 0.29102 0.33846 0.43761 0.44603 0.56156 Eigenvalues --- 0.63970 0.63976 0.70188 0.76443 0.77024 Eigenvalues --- 0.77334 0.82133 0.86381 0.94001 0.94869 Eigenvalues --- 0.95516 0.95797 1.09901 1.23571 1.35522 Eigenvalues --- 1.35967 2.24402 2.38259 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z8 Z7 X8 X7 Z4 1 0.34084 0.34064 -0.33306 -0.33275 -0.32553 Z3 X4 X3 Y8 Y7 1 -0.32534 0.30859 0.30823 -0.15814 0.15797 Angle between quadratic step and forces= 75.50 degrees. Linear search not attempted -- first point. TrRot= 0.000026 -0.000017 -0.000033 -0.000001 0.000011 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59866 0.00001 0.00000 -0.00027 -0.00021 -1.59887 Y1 1.31955 -0.00006 0.00000 -0.00004 -0.00005 1.31950 Z1 2.71399 0.00004 0.00000 0.00000 -0.00001 2.71398 X2 -1.59848 0.00002 0.00000 -0.00022 -0.00017 -1.59865 Y2 -1.32075 0.00003 0.00000 0.00016 0.00014 -1.32060 Z2 2.71322 0.00006 0.00000 0.00040 0.00038 2.71360 X3 -2.46327 0.00005 0.00000 0.00027 0.00031 -2.46296 Y3 2.56453 0.00002 0.00000 -0.00011 -0.00012 2.56440 Z3 0.56165 -0.00011 0.00000 -0.00062 -0.00063 0.56102 X4 -2.46242 -0.00001 0.00000 -0.00014 -0.00011 -2.46253 Y4 -2.56491 -0.00010 0.00000 -0.00012 -0.00013 -2.56504 Z4 0.56006 -0.00009 0.00000 0.00024 0.00023 0.56029 X5 -4.53884 -0.00001 0.00000 0.00012 0.00014 -4.53871 Y5 1.43893 0.00003 0.00000 -0.00020 -0.00021 1.43872 Z5 -0.97420 0.00000 0.00000 -0.00040 -0.00038 -0.97457 X6 -4.53826 0.00001 0.00000 -0.00022 -0.00021 -4.53847 Y6 -1.43899 -0.00003 0.00000 -0.00028 -0.00028 -1.43927 Z6 -0.97542 0.00004 0.00000 0.00041 0.00043 -0.97499 X7 0.52367 -0.00006 0.00000 -0.00014 -0.00013 0.52354 Y7 1.33092 0.00004 0.00000 0.00042 0.00040 1.33133 Z7 -1.93905 0.00003 0.00000 0.00048 0.00044 -1.93861 X8 0.52403 -0.00010 0.00000 -0.00027 -0.00027 0.52377 Y8 -1.33091 -0.00007 0.00000 0.00018 0.00016 -1.33075 Z8 -1.93909 -0.00001 0.00000 0.00014 0.00010 -1.93899 X9 4.07189 0.00000 0.00000 0.00028 0.00031 4.07220 Y9 0.00041 0.00000 0.00000 -0.00013 -0.00016 0.00025 Z9 0.41306 0.00000 0.00000 -0.00025 -0.00033 0.41273 X10 2.77176 0.00000 0.00000 0.00023 0.00026 2.77202 Y10 2.15387 -0.00002 0.00000 -0.00002 -0.00004 2.15383 Z10 -0.45963 -0.00002 0.00000 0.00022 0.00016 -0.45947 X11 2.77219 0.00002 0.00000 0.00018 0.00019 2.77238 Y11 -2.15336 0.00003 0.00000 0.00009 0.00007 -2.15329 Z11 -0.45948 -0.00001 0.00000 -0.00055 -0.00061 -0.46009 X12 3.68342 0.00000 0.00000 0.00024 0.00028 3.68370 Y12 4.19478 0.00000 0.00000 -0.00012 -0.00015 4.19463 Z12 0.10932 0.00000 0.00000 0.00062 0.00054 0.10986 X13 3.68421 0.00000 0.00000 0.00018 0.00020 3.68441 Y13 -4.19405 0.00000 0.00000 -0.00002 -0.00005 -4.19410 Z13 0.10965 0.00000 0.00000 -0.00091 -0.00098 0.10866 X14 -0.26940 0.00002 0.00000 0.00054 0.00053 -0.26887 Y14 2.54911 -0.00002 0.00000 0.00042 0.00041 2.54952 Z14 -3.40635 0.00001 0.00000 0.00019 0.00016 -3.40619 X15 -0.26829 0.00005 0.00000 -0.00013 -0.00015 -0.26844 Y15 -2.54942 0.00006 0.00000 0.00078 0.00077 -2.54865 Z15 -3.40677 0.00004 0.00000 -0.00012 -0.00015 -3.40692 X16 -2.17893 -0.00001 0.00000 -0.00021 -0.00020 -2.17913 Y16 -4.61939 0.00011 0.00000 0.00014 0.00013 -4.61926 Z16 0.36088 0.00002 0.00000 0.00066 0.00065 0.36153 X17 -6.38000 0.00001 0.00000 -0.00008 -0.00006 -6.38006 Y17 -2.13518 -0.00001 0.00000 0.00006 0.00006 -2.13512 Z17 -0.16800 0.00001 0.00000 0.00099 0.00103 -0.16697 X18 -4.44492 0.00000 0.00000 -0.00055 -0.00056 -4.44548 Y18 -2.16181 0.00000 0.00000 -0.00069 -0.00069 -2.16250 Z18 -2.96728 -0.00003 0.00000 0.00047 0.00048 -2.96679 X19 -6.38042 0.00000 0.00000 -0.00002 0.00001 -6.38041 Y19 2.13399 -0.00001 0.00000 0.00005 0.00005 2.13404 Z19 -0.16541 0.00000 0.00000 -0.00099 -0.00095 -0.16636 X20 -4.44657 0.00001 0.00000 0.00073 0.00073 -4.44584 Y20 2.16325 0.00000 0.00000 -0.00071 -0.00071 2.16254 Z20 -2.96565 0.00000 0.00000 -0.00054 -0.00052 -2.96618 X21 -2.17971 0.00000 0.00000 -0.00023 -0.00019 -2.17990 Y21 4.61873 0.00001 0.00000 0.00002 0.00001 4.61873 Z21 0.36321 0.00000 0.00000 -0.00035 -0.00036 0.36285 X22 -0.65923 -0.00001 0.00000 -0.00054 -0.00046 -0.65969 Y22 2.36949 0.00000 0.00000 0.00030 0.00029 2.36978 Z22 4.24403 0.00000 0.00000 -0.00007 -0.00010 4.24393 X23 -0.65906 -0.00001 0.00000 -0.00031 -0.00024 -0.65930 Y23 -2.37128 -0.00001 0.00000 0.00013 0.00012 -2.37117 Z23 4.24286 0.00000 0.00000 0.00042 0.00040 4.24326 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.346804D-07 Optimization completed. -- Stationary point found. 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B. White 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 15:09:08 2011.