Entering Link 1 = C:\G09W\l1.exe PID= 3668. 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 24-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Diels Alder\CHD_MA_E ndo_Freq.chk ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 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 Freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30547 0.69969 -0.66316 C 1.36863 1.35508 0.13526 C 1.37112 -1.35497 0.13279 C 2.30671 -0.69645 -0.66448 H 2.91155 1.25773 -1.39119 H 1.20864 2.44077 0.03211 H 1.21305 -2.44075 0.02753 H 2.91388 -1.252 -1.39351 C -0.29223 -0.70507 -1.10033 C -0.29217 0.70512 -1.10014 O -2.07747 0. 0.27366 H 0.06535 -1.34708 -1.9089 H 0.06512 1.34726 -1.90873 C -1.42492 1.13979 -0.23825 O -1.88441 2.21895 0.09946 C -1.42508 -1.13979 -0.2386 O -1.885 -2.21885 0.09878 C 0.96695 -0.76249 1.43839 H -0.04381 -1.14811 1.74335 H 1.6943 -1.13203 2.21442 C 0.96555 0.75943 1.43974 H 1.69253 1.12898 2.21615 H -0.04576 1.14249 1.74615 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 2.305468 0.699688 -0.663158 2 6 0 1.368633 1.355077 0.135260 3 6 0 1.371118 -1.354971 0.132786 4 6 0 2.306714 -0.696446 -0.664482 5 1 0 2.911554 1.257731 -1.391186 6 1 0 1.208636 2.440772 0.032111 7 1 0 1.213049 -2.440755 0.027528 8 1 0 2.913879 -1.252003 -1.393508 9 6 0 -0.292233 -0.705071 -1.100334 10 6 0 -0.292174 0.705123 -1.100135 11 8 0 -2.077466 -0.000001 0.273663 12 1 0 0.065348 -1.347076 -1.908899 13 1 0 0.065121 1.347264 -1.908730 14 6 0 -1.424925 1.139790 -0.238245 15 8 0 -1.884410 2.218950 0.099464 16 6 0 -1.425075 -1.139793 -0.238596 17 8 0 -1.885003 -2.218855 0.098778 18 6 0 0.966955 -0.762490 1.438387 19 1 0 -0.043815 -1.148110 1.743346 20 1 0 1.694305 -1.132033 2.214421 21 6 0 0.965548 0.759425 1.439745 22 1 0 1.692533 1.128978 2.216155 23 1 0 -0.045758 1.142490 1.746152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394513 0.000000 3 C 2.393358 2.710050 0.000000 4 C 1.396135 2.393392 1.394501 0.000000 5 H 1.099444 2.172583 3.394355 2.170884 0.000000 6 H 2.172053 1.102258 3.800553 3.396049 2.515012 7 H 3.395998 3.800546 1.102266 2.172003 4.310043 8 H 2.170869 3.394375 2.172622 1.099442 2.509737 9 C 2.985385 2.920510 2.170183 2.635255 3.768479 10 C 2.634146 2.169544 2.920723 2.984695 3.264040 11 O 4.536222 3.705535 3.707900 4.537200 5.407765 12 H 3.280129 3.630257 2.423546 2.644922 3.892805 13 H 2.643853 2.424273 3.629806 3.278665 2.894486 14 C 3.780221 2.826627 3.765548 4.180738 4.488678 15 O 4.521596 3.365984 4.834510 5.162235 5.113438 16 C 4.181016 3.764166 2.828944 3.782088 5.087527 17 O 5.163186 4.833267 3.368944 4.524466 6.108486 18 C 2.888957 2.518646 1.489623 2.494268 3.983622 19 H 3.837284 3.293462 2.153771 3.395088 4.934325 20 H 3.465426 3.258019 2.118337 2.975376 4.493670 21 C 2.494224 1.489617 2.518591 2.888954 3.471227 22 H 2.974966 2.118054 3.257873 3.465178 3.809921 23 H 3.395455 2.154221 3.293600 3.837573 4.312988 6 7 8 9 10 6 H 0.000000 7 H 4.881531 0.000000 8 H 4.310085 2.515014 0.000000 9 C 3.664882 2.559403 3.265615 0.000000 10 C 2.558689 3.665224 3.767650 1.410194 0.000000 11 O 4.100510 4.104309 5.409297 2.360519 2.360464 12 H 4.407086 2.502619 2.896342 1.092617 2.234600 13 H 2.504046 4.406350 3.890638 2.234566 1.092625 14 C 2.949794 4.455316 5.087291 2.330171 1.488259 15 O 3.101721 5.595738 6.107378 3.538989 2.503184 16 C 4.453106 2.953477 4.491429 1.488256 2.330113 17 O 5.593493 3.106807 5.117714 2.503264 3.538947 18 C 3.506695 2.206277 3.471277 2.834423 3.191142 19 H 4.168577 2.488909 4.312609 2.888686 3.403166 20 H 4.214651 2.593619 3.810368 3.887959 4.278729 21 C 2.206230 3.506674 3.983611 3.190417 2.834749 22 H 2.593262 4.214616 4.493376 4.278099 3.887994 23 H 2.489373 4.168682 4.934624 3.402457 2.890218 11 12 13 14 15 11 O 0.000000 12 H 3.342131 0.000000 13 H 3.341951 2.694340 0.000000 14 C 1.409604 3.346116 2.248066 0.000000 15 O 2.234135 4.533389 2.931442 1.220558 0.000000 16 C 1.409663 2.248163 3.345965 2.279582 3.406820 17 O 2.234041 2.931661 4.533241 3.406722 4.437805 18 C 3.347607 3.515531 4.058024 3.485808 4.337278 19 H 2.759322 3.659288 4.424524 3.326959 4.174594 20 H 4.390250 4.438638 5.079520 4.572346 5.339413 21 C 3.346103 4.057230 3.516903 2.945282 3.471142 22 H 4.388708 5.078842 4.439684 3.967712 4.296852 23 H 2.757054 4.423763 3.662293 2.416597 2.692766 16 17 18 19 20 16 C 0.000000 17 O 1.220546 0.000000 18 C 2.945579 3.471198 0.000000 19 H 2.415790 2.690924 1.123992 0.000000 20 H 3.968360 4.297508 1.125979 1.800897 0.000000 21 C 3.484097 4.335203 1.521917 2.179376 2.169982 22 H 4.570843 5.337606 2.170032 2.902341 2.261013 23 H 3.324238 4.170768 2.179279 2.290603 2.901819 21 22 23 21 C 0.000000 22 H 1.126006 0.000000 23 H 1.123995 1.800761 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 2.305468 0.699688 -0.663158 2 6 0 1.368633 1.355077 0.135260 3 6 0 1.371118 -1.354971 0.132786 4 6 0 2.306714 -0.696446 -0.664482 5 1 0 2.911554 1.257731 -1.391186 6 1 0 1.208636 2.440772 0.032111 7 1 0 1.213049 -2.440755 0.027528 8 1 0 2.913879 -1.252003 -1.393508 9 6 0 -0.292233 -0.705071 -1.100334 10 6 0 -0.292174 0.705123 -1.100135 11 8 0 -2.077466 0.000000 0.273663 12 1 0 0.065348 -1.347076 -1.908899 13 1 0 0.065121 1.347264 -1.908730 14 6 0 -1.424925 1.139790 -0.238245 15 8 0 -1.884410 2.218950 0.099464 16 6 0 -1.425075 -1.139792 -0.238596 17 8 0 -1.885003 -2.218855 0.098778 18 6 0 0.966955 -0.762490 1.438387 19 1 0 -0.043815 -1.148110 1.743346 20 1 0 1.694305 -1.132033 2.214421 21 6 0 0.965548 0.759425 1.439745 22 1 0 1.692533 1.128978 2.216155 23 1 0 -0.045758 1.142490 1.746152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200178 0.8811675 0.6756769 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 470.5891790220 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) = -0.504185092929E-01 A.U. after 17 cycles Convg = 0.4263D-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=4.13D-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=6.09D-04 Max=5.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.17D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.32D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 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 -- -1.55559 -1.45686 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19033 -1.18107 -0.97162 -0.89234 -0.86954 Alpha occ. eigenvalues -- -0.83226 -0.81025 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46971 -0.45532 -0.45529 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36671 -0.34280 Alpha virt. eigenvalues -- -0.04039 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14314 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859958 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861866 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205513 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205156 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829448 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.677355 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263360 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677316 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263316 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151551 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892513 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.896978 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151599 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896993 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892463 Mulliken atomic charges: 1 1 C -0.148790 2 C -0.080567 3 C -0.080450 4 C -0.149044 5 H 0.140042 6 H 0.138134 7 H 0.138075 8 H 0.140049 9 C -0.205513 10 C -0.205156 11 O -0.264475 12 H 0.170589 13 H 0.170552 14 C 0.322645 15 O -0.263360 16 C 0.322684 17 O -0.263316 18 C -0.151551 19 H 0.107487 20 H 0.103022 21 C -0.151599 22 H 0.103007 23 H 0.107537 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008748 2 C 0.057567 3 C 0.057625 4 C -0.008996 9 C -0.034924 10 C -0.034604 11 O -0.264475 14 C 0.322645 15 O -0.263360 16 C 0.322684 17 O -0.263316 18 C 0.058957 21 C 0.058944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.156752 2 C -0.118682 3 C -0.117722 4 C -0.157621 5 H 0.140589 6 H 0.098279 7 H 0.098143 8 H 0.140599 9 C -0.137294 10 C -0.136008 11 O -0.819694 12 H 0.094496 13 H 0.094383 14 C 1.154630 15 O -0.718071 16 C 1.155079 17 O -0.718175 18 C -0.063528 19 H 0.057098 20 H 0.058340 21 C -0.063577 22 H 0.058314 23 H 0.057154 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016163 2 C -0.020403 3 C -0.019579 4 C -0.017021 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.042798 10 C -0.041625 11 O -0.819694 12 H 0.000000 13 H 0.000000 14 C 1.154630 15 O -0.718071 16 C 1.155079 17 O -0.718175 18 C 0.051909 19 H 0.000000 20 H 0.000000 21 C 0.051892 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2689 Y= 0.0005 Z= -1.7821 Tot= 5.5621 N-N= 4.705891790220D+02 E-N=-8.433273180753D+02 KE=-4.715158802619D+01 Exact polarizability: 112.794 0.013 122.690 -7.013 0.017 70.291 Approx polarizability: 87.620 0.020 117.809 -8.035 0.024 51.705 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 --- -813.1006 -8.1142 -4.7800 -2.9133 -0.0049 0.0910 Low frequencies --- 0.4772 60.0049 123.9592 ****** 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 -- -813.1006 59.9859 123.9589 Red. masses -- 7.0480 4.4794 7.1663 Frc consts -- 2.7454 0.0095 0.0649 IR Inten -- 96.0731 0.5562 0.0395 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 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 0.03 0.02 0.05 0.16 0.04 -0.21 -0.30 0.04 -0.05 7 1 0.03 -0.02 0.05 -0.16 0.04 0.21 0.30 0.04 0.05 8 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 9 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 11 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 12 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 13 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 14 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 15 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 18 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 19 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 20 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 21 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 22 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 23 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 4 5 6 A A A Frequencies -- 139.3797 167.6386 218.4506 Red. masses -- 8.3597 14.3995 4.4277 Frc consts -- 0.0957 0.2384 0.1245 IR Inten -- 4.1651 0.3666 0.2150 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 -0.06 2 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 3 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 5 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 6 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.16 -0.10 -0.16 7 1 -0.18 0.01 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 8 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 9 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 0.01 0.10 0.00 10 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 11 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 12 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 13 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 14 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 15 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 16 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 17 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 18 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.09 19 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 20 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.19 0.11 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 22 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 23 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 7 8 9 A A A Frequencies -- 234.7788 257.0930 359.3742 Red. masses -- 3.8326 1.9142 2.9963 Frc consts -- 0.1245 0.0745 0.2280 IR Inten -- 3.3529 0.1290 2.7765 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 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 7 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 11 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 12 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 13 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 14 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 15 8 -0.06 -0.02 0.07 0.03 -0.02 0.03 -0.03 -0.02 0.03 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.05 17 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 18 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 19 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 20 1 -0.23 0.01 -0.05 0.40 0.21 -0.14 0.33 -0.01 -0.12 21 6 -0.12 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 22 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 23 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6546 446.3721 500.4278 Red. masses -- 11.0793 7.0235 2.1269 Frc consts -- 0.9962 0.8245 0.3138 IR Inten -- 19.6019 0.0332 0.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.07 0.13 0.02 0.13 2 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.07 -0.13 0.02 -0.13 5 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 -0.11 -0.03 -0.10 -0.01 0.01 -0.05 -0.10 -0.03 -0.08 7 1 -0.11 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 8 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 9 6 -0.16 0.02 0.11 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 6 -0.16 -0.02 0.11 0.21 0.02 0.29 0.00 -0.01 -0.04 11 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 12 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 13 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 14 6 -0.13 -0.01 0.12 0.13 -0.07 0.26 -0.01 0.02 -0.04 15 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 16 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 17 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 18 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 19 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 20 1 0.10 0.01 -0.08 0.04 0.13 0.04 -0.17 -0.01 0.16 21 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 22 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 23 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 13 14 15 A A A Frequencies -- 554.9355 581.9564 601.6774 Red. masses -- 6.2294 5.5734 5.5654 Frc consts -- 1.1303 1.1121 1.1871 IR Inten -- 17.4329 0.4662 1.3399 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 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 8 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 9 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 10 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 0.04 -0.01 0.04 11 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 12 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 13 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 14 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 15 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 16 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 17 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 18 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 19 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 20 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 21 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 22 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 23 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 16 17 18 A A A Frequencies -- 674.3177 698.0007 734.2260 Red. masses -- 6.7800 12.1782 6.0570 Frc consts -- 1.8164 3.4958 1.9238 IR Inten -- 9.2786 0.8557 4.8175 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 6 -0.02 -0.13 -0.02 0.01 -0.01 0.00 0.04 0.00 0.02 3 6 -0.02 0.13 -0.02 0.01 0.01 0.00 -0.04 0.00 -0.02 4 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.06 0.07 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 6 1 -0.23 -0.17 -0.13 0.01 -0.01 -0.01 -0.12 -0.04 -0.10 7 1 -0.23 0.17 -0.13 0.01 0.01 -0.01 0.12 -0.04 0.10 8 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 9 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 11 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 12 1 -0.29 -0.08 -0.12 0.02 0.25 -0.13 0.42 -0.22 0.16 13 1 -0.29 0.08 -0.12 0.02 -0.25 -0.13 -0.42 -0.22 -0.16 14 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 15 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 16 6 0.27 0.03 0.32 0.05 -0.39 0.04 -0.09 0.06 -0.30 17 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 18 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 19 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 20 1 0.05 0.02 -0.04 -0.01 -0.01 0.01 0.04 0.00 -0.04 21 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 22 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 23 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 771.6453 802.5356 819.6234 Red. masses -- 5.8268 1.1466 1.2143 Frc consts -- 2.0442 0.4351 0.4806 IR Inten -- 7.5870 72.0815 0.3578 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 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 6 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 8 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 10 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 11 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.15 13 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.15 14 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 15 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 19 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 20 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 21 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 22 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 23 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 22 23 24 A A A Frequencies -- 877.7886 891.8633 971.1341 Red. masses -- 1.5104 1.1528 1.4855 Frc consts -- 0.6857 0.5402 0.8254 IR Inten -- 1.2849 13.5107 1.0513 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 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 3 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 4 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 5 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 6 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 7 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.17 -0.01 -0.15 8 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 9 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 10 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 11 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.02 -0.07 0.02 0.39 -0.09 0.28 0.41 -0.16 0.32 13 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.40 -0.16 -0.32 14 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 15 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 17 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 19 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 20 1 -0.14 -0.03 0.19 -0.06 -0.08 0.02 0.11 0.00 -0.19 21 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 22 1 0.14 -0.03 -0.19 -0.06 0.08 0.02 -0.11 0.00 0.18 23 1 0.03 -0.03 0.11 -0.03 -0.08 -0.07 -0.02 0.02 -0.05 25 26 27 A A A Frequencies -- 976.8291 984.7376 996.9705 Red. masses -- 1.3211 1.4574 2.0552 Frc consts -- 0.7427 0.8327 1.2036 IR Inten -- 0.0528 2.7399 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 0.00 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 0.37 0.06 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.29 7 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 8 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.01 -0.11 -0.11 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 11 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 13 1 0.26 0.17 0.23 0.25 0.13 0.22 -0.29 -0.11 -0.22 14 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 15 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 19 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 20 1 -0.03 -0.15 -0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 21 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 22 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 23 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 28 29 30 A A A Frequencies -- 1059.0378 1064.2921 1068.9313 Red. masses -- 1.6386 2.0710 2.1201 Frc consts -- 1.0828 1.3822 1.4273 IR Inten -- 0.0563 1.8977 19.0883 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 6 -0.06 -0.03 -0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 0.06 -0.03 0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 -0.13 0.15 0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 0.17 0.03 0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 7 1 -0.17 0.03 -0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 8 1 0.13 0.15 -0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 9 6 0.00 0.00 0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 10 6 0.00 0.00 -0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 11 8 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 12 1 -0.22 -0.03 -0.04 -0.12 0.18 -0.15 0.46 0.38 -0.23 13 1 0.22 -0.03 0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 14 6 0.00 0.00 0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 15 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 16 6 0.00 0.00 -0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 18 6 -0.13 0.00 0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 19 1 -0.01 0.11 0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 20 1 0.21 0.05 -0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 21 6 0.13 0.00 -0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 22 1 -0.21 0.04 0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 23 1 0.01 0.11 -0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 31 32 33 A A A Frequencies -- 1096.0866 1099.4738 1101.8919 Red. masses -- 1.1759 5.0831 1.6981 Frc consts -- 0.8323 3.6204 1.2147 IR Inten -- 3.2105 2.8722 9.4630 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 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.15 0.36 0.20 6 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 7 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 8 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 9 6 -0.05 0.03 0.03 0.23 -0.01 -0.19 -0.04 0.02 -0.01 10 6 -0.05 -0.03 0.03 0.23 0.01 -0.19 0.04 0.02 0.01 11 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 12 1 0.32 0.56 -0.22 0.36 0.23 -0.33 0.12 -0.09 0.14 13 1 0.32 -0.56 -0.22 0.36 -0.23 -0.33 -0.11 -0.10 -0.14 14 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 15 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 16 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 17 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 18 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 19 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 20 1 0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 0.17 0.27 21 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 22 1 0.00 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 23 1 -0.02 -0.03 0.03 0.01 0.00 0.00 0.07 0.26 -0.12 34 35 36 A A A Frequencies -- 1160.7172 1167.4031 1182.4355 Red. masses -- 1.1582 1.1565 1.2207 Frc consts -- 0.9194 0.9286 1.0056 IR Inten -- 1.3302 3.2222 0.6592 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 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 0.01 0.00 0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 -0.01 0.03 0.01 -0.21 0.41 0.22 6 1 0.12 -0.02 -0.08 0.06 0.00 -0.12 0.20 -0.05 -0.38 7 1 0.12 0.02 -0.08 -0.06 0.00 0.12 0.20 0.05 -0.38 8 1 -0.03 0.01 0.04 0.01 0.03 -0.01 -0.21 -0.41 0.22 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 1 0.09 0.03 0.01 -0.02 0.00 -0.01 -0.08 -0.03 -0.02 13 1 0.09 -0.03 0.01 0.02 0.00 0.01 -0.08 0.03 -0.02 14 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 -0.02 -0.05 19 1 0.09 -0.35 -0.29 -0.07 0.41 0.08 -0.02 0.08 -0.01 20 1 -0.09 0.39 0.29 0.02 -0.51 -0.17 0.05 -0.10 -0.11 21 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 0.02 -0.05 22 1 -0.09 -0.39 0.29 -0.01 -0.51 0.17 0.05 0.10 -0.11 23 1 0.09 0.35 -0.29 0.07 0.41 -0.08 -0.02 -0.08 -0.01 37 38 39 A A A Frequencies -- 1198.6995 1203.3356 1208.2821 Red. masses -- 1.4804 1.5111 2.0213 Frc consts -- 1.2533 1.2892 1.7387 IR Inten -- 92.5375 0.8853 162.3861 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 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 6 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 7 1 0.31 0.01 -0.47 -0.11 -0.11 0.22 -0.25 -0.02 0.42 8 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 9 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 11 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 12 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 13 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 14 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 15 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 18 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 19 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 20 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 21 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 22 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 23 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 40 41 42 A A A Frequencies -- 1242.7902 1303.9474 1335.8380 Red. masses -- 1.1065 2.6319 1.3206 Frc consts -- 1.0070 2.6366 1.3885 IR Inten -- 3.1816 0.0585 0.0012 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 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 6 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 7 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 8 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 9 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 13 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 14 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 18 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 19 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 20 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 21 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 22 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 23 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 43 44 45 A A A Frequencies -- 1391.5090 1401.2745 1409.7383 Red. masses -- 8.1419 1.1166 3.5079 Frc consts -- 9.2885 1.2918 4.1075 IR Inten -- 220.8241 5.3848 1.5116 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 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 7 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 9 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 13 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 14 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 19 1 0.06 -0.04 0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 20 1 -0.10 -0.08 0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 21 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 22 1 -0.11 0.08 0.05 0.35 -0.25 -0.19 0.07 0.18 -0.19 23 1 0.07 0.05 0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 46 47 48 A A A Frequencies -- 1415.0065 1442.5214 1470.7682 Red. masses -- 1.1217 2.2913 6.0564 Frc consts -- 1.3233 2.8092 7.7189 IR Inten -- 3.2036 2.8913 95.2908 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 6 0.00 0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.19 3 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 4 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 5 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.00 0.06 0.06 6 1 0.00 0.01 0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 7 1 0.00 -0.01 0.01 -0.05 -0.07 0.03 0.13 0.01 0.11 8 1 0.01 0.00 -0.01 -0.11 -0.24 0.07 0.00 -0.06 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.38 0.03 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 13 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 18 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 0.00 0.06 19 1 -0.23 0.24 -0.40 -0.02 -0.33 -0.32 -0.03 0.11 0.08 20 1 0.35 0.26 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.16 21 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.00 0.06 22 1 0.35 -0.25 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.16 23 1 -0.23 -0.23 -0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 49 50 51 A A A Frequencies -- 1545.0121 1666.5271 1691.5293 Red. masses -- 4.5946 9.5881 8.3972 Frc consts -- 6.4620 15.6895 14.1561 IR Inten -- 1.8373 14.4242 17.1240 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 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.11 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 -0.01 0.02 -0.31 0.03 6 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.26 0.15 -0.23 0.08 -0.02 -0.01 -0.02 -0.31 -0.03 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 13 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 -0.01 -0.08 19 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 20 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 21 6 0.03 0.03 -0.08 0.00 0.02 0.02 -0.03 -0.01 0.08 22 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 23 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 52 53 54 A A A Frequencies -- 2098.5112 2175.9064 2981.6360 Red. masses -- 13.1566 12.8712 1.0870 Frc consts -- 34.1363 35.9046 5.6937 IR Inten -- 632.2672 202.2788 0.0406 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 10 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 13 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 14 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 15 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 17 8 -0.15 -0.34 0.11 -0.13 -0.31 0.10 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 19 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 20 1 0.00 0.00 0.01 0.00 0.01 0.00 0.33 -0.18 0.38 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 23 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 55 56 57 A A A Frequencies -- 3004.3573 3072.3946 3073.6334 Red. masses -- 1.0940 1.0478 1.0516 Frc consts -- 5.8182 5.8273 5.8533 IR Inten -- 17.2049 11.7423 4.7296 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 1 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.02 0.02 0.02 -0.03 -0.01 -0.03 0.03 19 1 -0.39 -0.16 0.14 -0.49 -0.18 0.13 0.50 0.18 -0.13 20 1 -0.34 0.19 -0.39 0.30 -0.13 0.29 -0.31 0.14 -0.31 21 6 0.06 0.00 0.02 0.02 -0.02 -0.03 0.01 -0.03 -0.03 22 1 -0.34 -0.19 -0.39 0.31 0.14 0.30 0.30 0.14 0.30 23 1 -0.38 0.16 0.14 -0.51 0.18 0.14 -0.48 0.17 0.13 58 59 60 A A A Frequencies -- 3165.1464 3166.3231 3187.0248 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3682 6.3681 6.4471 IR Inten -- 57.8199 4.6155 32.3400 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 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 5 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 6 1 -0.10 0.66 -0.06 -0.11 0.70 -0.07 0.02 -0.10 0.01 7 1 0.11 0.71 0.07 -0.10 -0.66 -0.07 -0.02 -0.10 -0.01 8 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.2334 3224.2067 3230.3013 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5426 6.6184 6.6835 IR Inten -- 59.1202 46.2577 82.8716 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 8 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 -0.23 0.42 0.52 13 1 0.01 0.02 -0.02 0.24 0.42 -0.52 -0.23 -0.41 0.52 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 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 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 1479.274522048.125042671.01199 X 1.00000 -0.00004 -0.00240 Y 0.00004 1.00000 -0.00006 Z 0.00240 0.00006 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) 0.05855 0.04229 0.03243 Rotational constants (GHZ): 1.22002 0.88117 0.67568 1 imaginary frequencies ignored. Zero-point vibrational energy 486521.7 (Joules/Mol) 116.28148 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.31 178.35 200.54 241.19 314.30 (Kelvin) 337.79 369.90 517.06 562.06 642.23 720.00 798.43 837.30 865.68 970.19 1004.27 1056.39 1110.22 1154.67 1179.25 1262.94 1283.19 1397.24 1405.44 1416.82 1434.42 1523.72 1531.28 1537.95 1577.02 1581.90 1585.37 1670.01 1679.63 1701.26 1724.66 1731.33 1738.45 1788.10 1876.09 1921.97 2002.07 2016.12 2028.30 2035.88 2075.46 2116.10 2222.92 2397.76 2433.73 3019.29 3130.64 4289.90 4322.59 4420.49 4422.27 4553.93 4555.63 4585.41 4600.10 4638.91 4647.68 Zero-point correction= 0.185306 (Hartree/Particle) Thermal correction to Energy= 0.195310 Thermal correction to Enthalpy= 0.196254 Thermal correction to Gibbs Free Energy= 0.149531 Sum of electronic and zero-point Energies= 0.134888 Sum of electronic and thermal Energies= 0.144892 Sum of electronic and thermal Enthalpies= 0.145836 Sum of electronic and thermal Free Energies= 0.099112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.559 39.244 98.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.782 33.282 26.429 Vibration 1 0.597 1.973 4.458 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.812 Vibration 4 0.624 1.882 2.462 Vibration 5 0.646 1.813 1.972 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.751 1.681 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.166248D-68 -68.779244 -158.370062 Total V=0 0.285476D+17 16.455570 37.890351 Vib (Bot) 0.174805D-82 -82.757447 -190.556064 Vib (Bot) 1 0.344253D+01 0.536878 1.236206 Vib (Bot) 2 0.164706D+01 0.216708 0.498990 Vib (Bot) 3 0.145911D+01 0.164087 0.377824 Vib (Bot) 4 0.120307D+01 0.080289 0.184873 Vib (Bot) 5 0.906071D+00 -0.042838 -0.098637 Vib (Bot) 6 0.837141D+00 -0.077201 -0.177762 Vib (Bot) 7 0.756567D+00 -0.121152 -0.278964 Vib (Bot) 8 0.510240D+00 -0.292226 -0.672875 Vib (Bot) 9 0.459349D+00 -0.337857 -0.777944 Vib (Bot) 10 0.385309D+00 -0.414191 -0.953710 Vib (Bot) 11 0.328301D+00 -0.483728 -1.113826 Vib (Bot) 12 0.281453D+00 -0.550594 -1.267791 Vib (Bot) 13 0.261331D+00 -0.582808 -1.341966 Vib (Bot) 14 0.247744D+00 -0.605997 -1.395359 Vib (V=0) 0.300170D+03 2.477368 5.704349 Vib (V=0) 1 0.397865D+01 0.599736 1.380943 Vib (V=0) 2 0.222128D+01 0.346603 0.798082 Vib (V=0) 3 0.204240D+01 0.310140 0.714124 Vib (V=0) 4 0.180283D+01 0.255955 0.589358 Vib (V=0) 5 0.153487D+01 0.186073 0.428449 Vib (V=0) 6 0.147509D+01 0.168819 0.388721 Vib (V=0) 7 0.140686D+01 0.148251 0.341360 Vib (V=0) 8 0.121438D+01 0.084356 0.194237 Vib (V=0) 9 0.117897D+01 0.071503 0.164642 Vib (V=0) 10 0.113124D+01 0.053554 0.123314 Vib (V=0) 11 0.109815D+01 0.040661 0.093625 Vib (V=0) 12 0.107377D+01 0.030913 0.071179 Vib (V=0) 13 0.106418D+01 0.027013 0.062200 Vib (V=0) 14 0.105801D+01 0.024491 0.056392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101833D+07 6.007887 13.833671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005944 0.000420445 -0.000167885 2 6 -0.000121522 0.000183074 -0.000135357 3 6 -0.000087360 -0.000183863 -0.000114364 4 6 -0.000017024 -0.000427928 -0.000149362 5 1 0.000118847 -0.000000939 0.000009237 6 1 -0.000005503 0.000019535 0.000053799 7 1 -0.000012013 -0.000003890 0.000054382 8 1 0.000109652 -0.000000967 0.000007132 9 6 0.000096537 -0.000169574 0.000144458 10 6 0.000042443 0.000172308 0.000149643 11 8 0.000036176 0.000000249 -0.000013351 12 1 -0.000015459 0.000040064 0.000002257 13 1 0.000015114 -0.000038706 0.000012880 14 6 0.000034850 0.000028709 -0.000005764 15 8 -0.000041965 -0.000053609 -0.000020552 16 6 0.000060687 -0.000007145 -0.000007390 17 8 -0.000032555 0.000028931 -0.000023461 18 6 -0.000142950 -0.000058301 -0.000065981 19 1 0.000002218 -0.000058236 0.000109983 20 1 0.000030615 -0.000071368 0.000049376 21 6 -0.000106522 0.000052339 -0.000000073 22 1 0.000029429 0.000055565 0.000061712 23 1 0.000000363 0.000073306 0.000048681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427928 RMS 0.000106166 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 --- -0.26710 0.00077 0.00388 0.00626 0.00645 Eigenvalues --- 0.00879 0.00977 0.01220 0.01642 0.01719 Eigenvalues --- 0.02928 0.02954 0.03819 0.03898 0.04341 Eigenvalues --- 0.04632 0.04810 0.05290 0.05534 0.05552 Eigenvalues --- 0.05616 0.06244 0.06639 0.07581 0.08466 Eigenvalues --- 0.09079 0.10023 0.11245 0.11663 0.13012 Eigenvalues --- 0.15508 0.16246 0.17442 0.19884 0.21677 Eigenvalues --- 0.22603 0.23136 0.25841 0.26331 0.26858 Eigenvalues --- 0.29250 0.33935 0.43711 0.44674 0.56180 Eigenvalues --- 0.63900 0.64290 0.70794 0.76680 0.76863 Eigenvalues --- 0.77112 0.82345 0.86457 0.93706 0.94773 Eigenvalues --- 0.95458 0.95802 1.09620 1.24095 1.34439 Eigenvalues --- 1.35584 2.24273 2.38318 Eigenvalue 1 is -2.67D-01 should be greater than 0.000000 Eigenvector: X3 X2 X9 X10 Z10 1 0.40373 0.40367 -0.35021 -0.35013 -0.32576 Z9 Z2 Z3 Y10 Y9 1 -0.32528 0.19267 0.19205 -0.16101 0.16084 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- first point. TrRot= -0.000284 -0.000327 -0.000080 -1.123807 0.000087 1.123929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.35670 0.00001 0.00000 0.00125 0.00076 4.35746 Y1 1.32222 0.00042 0.00000 -0.00079 -0.00049 1.32173 Z1 -1.25319 -0.00017 0.00000 -0.00131 -0.00145 -1.25463 X2 2.58634 -0.00012 0.00000 0.00214 0.00156 2.58790 Y2 2.56072 0.00018 0.00000 0.00101 0.00098 2.56170 Z2 0.25560 -0.00014 0.00000 -0.00143 -0.00141 0.25420 X3 2.59104 -0.00009 0.00000 -0.00110 -0.00106 2.58998 Y3 -2.56052 -0.00018 0.00000 -0.00044 -0.00047 -2.56100 Z3 0.25093 -0.00011 0.00000 -0.00016 -0.00053 0.25040 X4 4.35906 -0.00002 0.00000 -0.00035 -0.00052 4.35854 Y4 -1.31609 -0.00043 0.00000 -0.00156 -0.00126 -1.31735 Z4 -1.25569 -0.00015 0.00000 -0.00055 -0.00090 -1.25659 X5 5.50204 0.00012 0.00000 0.00492 0.00425 5.50629 Y5 2.37677 0.00000 0.00000 -0.00262 -0.00207 2.37470 Z5 -2.62896 0.00001 0.00000 0.00024 0.00014 -2.62882 X6 2.28399 -0.00001 0.00000 0.00438 0.00354 2.28753 Y6 4.61239 0.00002 0.00000 0.00146 0.00140 4.61379 Z6 0.06068 0.00005 0.00000 -0.00026 -0.00006 0.06062 X7 2.29233 -0.00001 0.00000 -0.00133 -0.00105 2.29128 Y7 -4.61236 0.00000 0.00000 -0.00063 -0.00068 -4.61304 Z7 0.05202 0.00005 0.00000 0.00229 0.00176 0.05378 X8 5.50643 0.00011 0.00000 0.00188 0.00178 5.50821 Y8 -2.36594 0.00000 0.00000 -0.00195 -0.00140 -2.36735 Z8 -2.63335 0.00001 0.00000 0.00149 0.00102 -2.63233 X9 -0.55224 0.00010 0.00000 0.00042 0.00022 -0.55202 Y9 -1.33239 -0.00017 0.00000 0.00078 0.00054 -1.33185 Z9 -2.07933 0.00014 0.00000 0.00068 0.00051 -2.07881 X10 -0.55213 0.00004 0.00000 -0.00047 -0.00099 -0.55312 Y10 1.33249 0.00017 0.00000 0.00119 0.00096 1.33344 Z10 -2.07895 0.00015 0.00000 0.00209 0.00214 -2.07682 X11 -3.92584 0.00004 0.00000 0.00035 0.00008 -3.92576 Y11 0.00000 0.00000 0.00000 -0.00169 -0.00253 -0.00253 Z11 0.51715 -0.00001 0.00000 0.00156 0.00162 0.51877 X12 0.12349 -0.00002 0.00000 0.00075 0.00064 0.12413 Y12 -2.54560 0.00004 0.00000 0.00253 0.00250 -2.54310 Z12 -3.60730 0.00000 0.00000 -0.00052 -0.00080 -3.60810 X13 0.12306 0.00002 0.00000 -0.00031 -0.00103 0.12203 Y13 2.54596 -0.00004 0.00000 0.00161 0.00158 2.54754 Z13 -3.60698 0.00001 0.00000 0.00257 0.00269 -3.60429 X14 -2.69272 0.00003 0.00000 -0.00127 -0.00184 -2.69455 Y14 2.15389 0.00003 0.00000 -0.00063 -0.00125 2.15264 Z14 -0.45022 -0.00001 0.00000 0.00173 0.00192 -0.44830 X15 -3.56102 -0.00004 0.00000 -0.00430 -0.00509 -3.56611 Y15 4.19321 -0.00005 0.00000 -0.00170 -0.00247 4.19074 Z15 0.18796 -0.00002 0.00000 0.00092 0.00130 0.18926 X16 -2.69300 0.00006 0.00000 0.00025 0.00022 -2.69279 Y16 -2.15390 -0.00001 0.00000 -0.00073 -0.00135 -2.15525 Z16 -0.45088 -0.00001 0.00000 -0.00051 -0.00065 -0.45153 X17 -3.56214 -0.00003 0.00000 -0.00076 -0.00053 -3.56267 Y17 -4.19303 0.00003 0.00000 -0.00121 -0.00198 -4.19501 Z17 0.18666 -0.00002 0.00000 -0.00343 -0.00370 0.18296 X18 1.82728 -0.00014 0.00000 -0.00117 -0.00118 1.82610 Y18 -1.44090 -0.00006 0.00000 0.00127 0.00095 -1.43994 Z18 2.71816 -0.00007 0.00000 -0.00060 -0.00086 2.71730 X19 -0.08280 0.00000 0.00000 -0.00082 -0.00072 -0.08352 Y19 -2.16961 -0.00006 0.00000 0.00171 0.00112 -2.16850 Z19 3.29445 0.00011 0.00000 0.00132 0.00107 3.29551 X20 3.20177 0.00003 0.00000 -0.00125 -0.00112 3.20065 Y20 -2.13923 -0.00007 0.00000 0.00065 0.00039 -2.13884 Z20 4.18465 0.00005 0.00000 -0.00033 -0.00070 4.18395 X21 1.82462 -0.00011 0.00000 0.00068 0.00033 1.82495 Y21 1.43511 0.00005 0.00000 0.00159 0.00127 1.43637 Z21 2.72072 0.00000 0.00000 -0.00125 -0.00129 2.71944 X22 3.19842 0.00003 0.00000 0.00092 0.00054 3.19896 Y22 2.13346 0.00006 0.00000 0.00100 0.00073 2.13419 Z22 4.18793 0.00006 0.00000 -0.00078 -0.00082 4.18711 X23 -0.08647 0.00000 0.00000 0.00164 0.00122 -0.08525 Y23 2.15899 0.00007 0.00000 0.00414 0.00354 2.16254 Z23 3.29975 0.00005 0.00000 -0.00109 -0.00100 3.29875 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.005090 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-1.757492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP29|Freq|RAM1|ZDO|C10H10O3|MC608|24-Mar-2011|0||# freq ram1 geom=connectivity||Endo Freq||0,1|C,2.30546826,0.69968771,-0.663 15772|C,1.36863324,1.35507661,0.13526014|C,1.37111836,-1.3549713,0.132 78637|C,2.30671418,-0.69644561,-0.66448173|H,2.91155363,1.25773146,-1. 39118574|H,1.20863556,2.44077176,0.03211067|H,1.2130494,-2.44075483,0. 0275282|H,2.91387922,-1.25200327,-1.3935079|C,-0.29223278,-0.70507112, -1.10033372|C,-0.29217372,0.70512265,-1.10013522|O,-2.07746585,-0.0000 000001,0.27366314|H,0.06534817,-1.34707571,-1.90889851|H,0.06512097,1. 34726397,-1.90872984|C,-1.42492483,1.13978973,-0.23824545|O,-1.8844099 7,2.21895012,0.0994638|C,-1.42507513,-1.1397925,-0.23859624|O,-1.88500 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71,-0.00000036,-0.00007331,-0.00004868|||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 11:50:02 2011.