Entering Link 1 = C:\G09W\l1.exe PID= 4232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ss2310\3rdyearlab - Module2\Module 3\Diels-Alder reaction\ --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 frequency 1_ss2310 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.29807 -0.69773 -0.65478 C -1.37319 -1.36253 0.10655 C -1.37183 1.36307 0.10771 C -2.29739 0.69985 -0.65417 C 0.38583 -0.68642 -1.14253 H 0.07595 -1.32017 -1.93813 C 0.38611 0.68671 -1.14231 H 0.07641 1.32078 -1.93771 H -1.24156 2.42306 -0.00584 H -1.244 -2.42254 -0.00801 C -0.94084 0.77886 1.4418 H 0.0114 1.17667 1.75676 H -1.66914 1.12352 2.1681 C -0.94165 -0.77997 1.44116 H 0.01013 -1.17907 1.75584 H -1.67038 -1.12449 2.16711 C 1.43754 -1.14475 -0.20528 O 1.96708 -0.00038 0.3927 C 1.43812 1.14428 -0.20497 O 1.81758 2.23873 0.07241 O 1.81632 -2.23949 0.07211 H -2.85278 -1.22356 -1.40807 H -2.85161 1.22689 -1.40698 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 -2.298066 -0.697732 -0.654775 2 6 0 -1.373189 -1.362534 0.106551 3 6 0 -1.371834 1.363071 0.107709 4 6 0 -2.297393 0.699846 -0.654171 5 6 0 0.385825 -0.686424 -1.142526 6 1 0 0.075947 -1.320167 -1.938134 7 6 0 0.386109 0.686706 -1.142305 8 1 0 0.076413 1.320784 -1.937706 9 1 0 -1.241558 2.423061 -0.005835 10 1 0 -1.243999 -2.422541 -0.008012 11 6 0 -0.940836 0.778855 1.441796 12 1 0 0.011396 1.176673 1.756759 13 1 0 -1.669140 1.123519 2.168100 14 6 0 -0.941654 -0.779970 1.441156 15 1 0 0.010125 -1.179071 1.755837 16 1 0 -1.670375 -1.124485 2.167114 17 6 0 1.437536 -1.144750 -0.205276 18 8 0 1.967081 -0.000382 0.392702 19 6 0 1.438123 1.144275 -0.204968 20 8 0 1.817579 2.238727 0.072412 21 8 0 1.816320 -2.239490 0.072110 22 1 0 -2.852780 -1.223557 -1.408066 23 1 0 -2.851605 1.226887 -1.406984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370028 0.000000 3 C 2.384575 2.725606 0.000000 4 C 1.397578 2.384588 1.370032 0.000000 5 C 2.727875 2.260851 2.975379 3.059394 0.000000 6 H 2.769544 2.506497 3.671690 3.370720 1.063319 7 C 3.059273 2.975593 2.260612 2.727569 1.373130 8 H 3.370233 3.671584 2.506577 2.769112 2.181039 9 H 3.358077 3.789550 1.073985 2.122404 3.689084 10 H 2.122340 1.073978 3.789537 3.358044 2.637717 11 C 2.901378 2.560343 1.518834 2.497913 3.253581 12 H 3.829165 3.329840 2.160425 3.372010 3.466581 13 H 3.417766 3.243151 2.095468 2.922228 4.296396 14 C 2.497908 1.518807 2.560422 2.901427 2.906263 15 H 3.372015 2.160408 3.329958 3.829244 2.963842 16 H 2.922186 2.095449 3.243179 3.417745 3.920915 17 C 3.789010 2.836343 3.778847 4.189718 1.481417 18 O 4.446907 3.618666 3.617814 4.446572 2.308235 19 C 4.189800 3.779499 2.835753 3.788586 2.310369 20 O 5.107849 4.811574 3.307624 4.452985 3.475989 21 O 4.453488 3.308052 4.810825 5.107819 2.435913 22 H 1.073148 2.121926 3.343863 2.139227 3.293567 23 H 2.139248 3.343890 2.121924 1.073150 3.769834 6 7 8 9 10 6 H 0.000000 7 C 2.181074 0.000000 8 H 2.640951 1.063311 0.000000 9 H 4.413769 2.637384 2.585380 0.000000 10 H 2.585122 3.689348 4.413580 4.845603 0.000000 11 C 4.106540 2.906347 3.570646 2.211217 3.527434 12 H 4.459889 2.963958 3.697846 2.496020 4.200568 13 H 5.087051 3.920923 4.465816 2.568585 4.182194 14 C 3.570284 3.253977 4.106865 3.527483 2.211230 15 H 3.697251 3.467234 4.460485 4.200661 2.496038 16 H 4.465534 4.296719 5.087254 4.182185 2.568641 17 C 2.210767 2.310358 3.306483 4.466161 2.976960 18 O 3.278874 2.308205 3.278858 4.040702 4.042086 19 C 3.306488 1.481453 2.210835 2.975842 4.467074 20 O 4.443119 2.435860 2.813335 3.065684 5.577378 21 O 2.813385 3.476051 4.443218 5.576385 3.066835 22 H 2.977876 3.769633 3.915911 4.226122 2.446608 23 H 3.916652 3.293120 2.977209 2.446692 4.226091 11 12 13 14 15 11 C 0.000000 12 H 1.078984 0.000000 13 H 1.084775 1.730962 0.000000 14 C 1.558825 2.199173 2.163551 0.000000 15 H 2.199187 2.355745 2.879551 1.078976 0.000000 16 H 2.163566 2.879596 2.248005 1.084776 1.730956 17 C 3.474155 3.357449 4.519889 2.916221 2.425829 18 O 3.188070 2.659100 4.199678 3.188691 2.660286 19 C 2.916301 2.425896 3.909855 3.475023 3.358850 20 O 3.408121 2.688360 4.218152 4.312697 4.216889 21 O 4.311422 4.214969 5.277446 3.407478 2.687334 22 H 3.973273 4.897012 4.438325 3.459370 4.267140 23 H 3.459381 4.267150 3.766979 3.973322 4.897098 16 17 18 19 20 16 H 0.000000 17 C 3.909956 0.000000 18 O 4.200385 1.395555 0.000000 19 C 4.520708 2.289025 1.395437 0.000000 20 O 5.278711 3.416059 2.266836 1.191114 0.000000 21 O 4.217739 1.191166 2.266961 3.416090 4.478217 22 H 3.766936 4.456425 5.288665 5.046377 5.999290 23 H 4.438291 5.046335 5.288175 4.455719 5.001371 21 22 23 21 O 0.000000 22 H 5.002353 0.000000 23 H 5.999418 2.450445 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 2.298066 0.697732 -0.654775 2 6 0 1.373189 1.362534 0.106551 3 6 0 1.371834 -1.363071 0.107709 4 6 0 2.297393 -0.699846 -0.654171 5 6 0 -0.385825 0.686424 -1.142526 6 1 0 -0.075947 1.320167 -1.938134 7 6 0 -0.386109 -0.686706 -1.142305 8 1 0 -0.076413 -1.320784 -1.937706 9 1 0 1.241558 -2.423061 -0.005835 10 1 0 1.243999 2.422541 -0.008012 11 6 0 0.940836 -0.778855 1.441796 12 1 0 -0.011396 -1.176673 1.756759 13 1 0 1.669140 -1.123519 2.168100 14 6 0 0.941654 0.779970 1.441156 15 1 0 -0.010125 1.179071 1.755837 16 1 0 1.670375 1.124485 2.167114 17 6 0 -1.437536 1.144750 -0.205276 18 8 0 -1.967081 0.000382 0.392702 19 6 0 -1.438123 -1.144275 -0.204968 20 8 0 -1.817579 -2.238727 0.072412 21 8 0 -1.816320 2.239490 0.072110 22 1 0 2.852780 1.223557 -1.408066 23 1 0 2.851605 -1.226887 -1.406984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022633 0.9009487 0.6866278 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3002802458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (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) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603591233 A.U. after 16 cycles Convg = 0.8454D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.26D-11 6.44D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.52D-13 2.54D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.20D-14 5.17D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 1.00D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 1.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.44D-11 9.06D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-13 6.82D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-15 4.51D-09. Inverted reduced A of dimension 474 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19548 Alpha occ. eigenvalues -- -11.19510 -11.19402 -11.19366 -1.50658 -1.44280 Alpha occ. eigenvalues -- -1.39052 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83773 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65795 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46049 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21747 0.22487 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28734 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38316 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41115 0.42105 0.44816 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56541 0.57763 0.64789 Alpha virt. eigenvalues -- 0.67557 0.68333 0.72616 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98047 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07986 1.10521 1.11758 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18563 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29435 1.29753 1.30151 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43182 1.50878 1.54295 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70222 1.76961 1.77254 Alpha virt. eigenvalues -- 1.82425 1.88869 1.90564 1.93181 1.93626 Alpha virt. eigenvalues -- 1.96263 1.96587 2.00682 2.02865 2.09145 Alpha virt. eigenvalues -- 2.14256 2.16493 2.32316 2.43097 2.51575 Alpha virt. eigenvalues -- 2.64004 3.29746 3.57301 3.74207 3.96340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.441564 -0.103389 0.421984 -0.026776 -0.005088 2 C 0.441564 5.466121 -0.041938 -0.103383 0.046083 -0.009588 3 C -0.103389 -0.041938 5.466317 0.441528 -0.019635 0.000603 4 C 0.421984 -0.103383 0.441528 5.267115 -0.030590 -0.000015 5 C -0.026776 0.046083 -0.019635 -0.030590 5.966675 0.395167 6 H -0.005088 -0.009588 0.000603 -0.000015 0.395167 0.378459 7 C -0.030594 -0.019618 0.046098 -0.026798 0.187454 -0.024582 8 H -0.000014 0.000603 -0.009596 -0.005093 -0.024585 -0.000122 9 H 0.003160 0.000028 0.397109 -0.036360 0.000446 -0.000007 10 H -0.036377 0.397130 0.000028 0.003161 -0.009906 0.000216 11 C 0.009933 -0.063640 0.263963 -0.105613 -0.002610 0.000012 12 H -0.000265 0.002905 -0.042825 0.003845 0.000572 -0.000008 13 H 0.000167 0.003719 -0.053580 -0.001971 -0.000019 0.000001 14 C -0.105614 0.263962 -0.063628 0.009936 -0.015578 0.000205 15 H 0.003845 -0.042823 0.002906 -0.000265 -0.004776 0.000034 16 H -0.001971 -0.053590 0.003718 0.000167 0.001202 0.000001 17 C 0.000028 -0.005671 0.001199 0.000286 0.145248 -0.025845 18 O -0.000014 -0.000441 -0.000444 -0.000014 -0.104361 0.001395 19 C 0.000285 0.001197 -0.005705 0.000026 -0.075624 0.002257 20 O 0.000002 0.000001 -0.000239 0.000031 0.003663 -0.000003 21 O 0.000031 -0.000236 0.000001 0.000002 -0.082095 -0.000911 22 H 0.404825 -0.036913 0.002528 -0.034951 0.000893 0.000138 23 H -0.034946 0.002528 -0.036915 0.404823 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.030594 -0.000014 0.003160 -0.036377 0.009933 -0.000265 2 C -0.019618 0.000603 0.000028 0.397130 -0.063640 0.002905 3 C 0.046098 -0.009596 0.397109 0.000028 0.263963 -0.042825 4 C -0.026798 -0.005093 -0.036360 0.003161 -0.105613 0.003845 5 C 0.187454 -0.024585 0.000446 -0.009906 -0.002610 0.000572 6 H -0.024582 -0.000122 -0.000007 0.000216 0.000012 -0.000008 7 C 5.966732 0.395172 -0.009922 0.000445 -0.015582 -0.004770 8 H 0.395172 0.378461 0.000216 -0.000007 0.000206 0.000034 9 H -0.009922 0.000216 0.415083 0.000001 -0.033034 -0.000601 10 H 0.000445 -0.000007 0.000001 0.415110 0.002203 -0.000038 11 C -0.015582 0.000206 -0.033034 0.002203 5.494922 0.380068 12 H -0.004770 0.000034 -0.000601 -0.000038 0.380068 0.457495 13 H 0.001202 0.000001 -0.000870 -0.000021 0.396835 -0.025158 14 C -0.002602 0.000012 0.002203 -0.033032 0.219271 -0.032874 15 H 0.000570 -0.000008 -0.000038 -0.000602 -0.032869 -0.004041 16 H -0.000019 0.000001 -0.000021 -0.000869 -0.043403 0.001859 17 C -0.075636 0.002257 -0.000021 0.000760 0.002128 -0.000185 18 O -0.104372 0.001395 0.000022 0.000022 0.000846 0.000596 19 C 0.145240 -0.025837 0.000763 -0.000021 -0.018061 0.002822 20 O -0.082111 -0.000912 0.001411 0.000000 -0.002742 0.002996 21 O 0.003662 -0.000003 0.000000 0.001404 0.000035 -0.000009 22 H -0.000005 0.000000 -0.000032 -0.002021 -0.000001 0.000001 23 H 0.000893 0.000138 -0.002020 -0.000032 0.001921 -0.000026 13 14 15 16 17 18 1 C 0.000167 -0.105614 0.003845 -0.001971 0.000028 -0.000014 2 C 0.003719 0.263962 -0.042823 -0.053590 -0.005671 -0.000441 3 C -0.053580 -0.063628 0.002906 0.003718 0.001199 -0.000444 4 C -0.001971 0.009936 -0.000265 0.000167 0.000286 -0.000014 5 C -0.000019 -0.015578 -0.004776 0.001202 0.145248 -0.104361 6 H 0.000001 0.000205 0.000034 0.000001 -0.025845 0.001395 7 C 0.001202 -0.002602 0.000570 -0.000019 -0.075636 -0.104372 8 H 0.000001 0.000012 -0.000008 0.000001 0.002257 0.001395 9 H -0.000870 0.002203 -0.000038 -0.000021 -0.000021 0.000022 10 H -0.000021 -0.033032 -0.000602 -0.000869 0.000760 0.000022 11 C 0.396835 0.219271 -0.032869 -0.043403 0.002128 0.000846 12 H -0.025158 -0.032874 -0.004041 0.001859 -0.000185 0.000596 13 H 0.472126 -0.043404 0.001858 -0.006038 0.000004 0.000026 14 C -0.043404 5.494940 0.380052 0.396852 -0.018082 0.000845 15 H 0.001858 0.380052 0.457498 -0.025164 0.002837 0.000580 16 H -0.006038 0.396852 -0.025164 0.472128 0.000034 0.000026 17 C 0.000004 -0.018082 0.002837 0.000034 4.406645 0.185094 18 O 0.000026 0.000845 0.000580 0.000026 0.185094 8.640104 19 C 0.000034 0.002129 -0.000184 0.000004 -0.082149 0.185048 20 O -0.000020 0.000035 -0.000009 0.000000 -0.001273 -0.045023 21 O 0.000000 -0.002751 0.003020 -0.000020 0.565225 -0.045006 22 H -0.000006 0.001921 -0.000026 -0.000026 -0.000020 0.000000 23 H -0.000026 -0.000001 0.000001 -0.000006 0.000002 0.000000 19 20 21 22 23 1 C 0.000285 0.000002 0.000031 0.404825 -0.034946 2 C 0.001197 0.000001 -0.000236 -0.036913 0.002528 3 C -0.005705 -0.000239 0.000001 0.002528 -0.036915 4 C 0.000026 0.000031 0.000002 -0.034951 0.404823 5 C -0.075624 0.003663 -0.082095 0.000893 -0.000005 6 H 0.002257 -0.000003 -0.000911 0.000138 0.000000 7 C 0.145240 -0.082111 0.003662 -0.000005 0.000893 8 H -0.025837 -0.000912 -0.000003 0.000000 0.000138 9 H 0.000763 0.001411 0.000000 -0.000032 -0.002020 10 H -0.000021 0.000000 0.001404 -0.002021 -0.000032 11 C -0.018061 -0.002742 0.000035 -0.000001 0.001921 12 H 0.002822 0.002996 -0.000009 0.000001 -0.000026 13 H 0.000034 -0.000020 0.000000 -0.000006 -0.000026 14 C 0.002129 0.000035 -0.002751 0.001921 -0.000001 15 H -0.000184 -0.000009 0.003020 -0.000026 0.000001 16 H 0.000004 0.000000 -0.000020 -0.000026 -0.000006 17 C -0.082149 -0.001273 0.565225 -0.000020 0.000002 18 O 0.185048 -0.045023 -0.045006 0.000000 0.000000 19 C 4.406549 0.565286 -0.001273 0.000002 -0.000020 20 O 0.565286 8.142121 -0.000001 0.000000 0.000000 21 O -0.001273 -0.000001 8.142156 0.000000 0.000000 22 H 0.000002 0.000000 0.000000 0.422456 -0.001636 23 H -0.000020 0.000000 0.000000 -0.001636 0.422448 Mulliken atomic charges: 1 1 C -0.207892 2 C -0.248001 3 C -0.248101 4 C -0.207848 5 C -0.350842 6 H 0.287680 7 C -0.350855 8 H 0.287679 9 H 0.262484 10 H 0.262445 11 C -0.454787 12 H 0.257607 13 H 0.255140 14 C -0.454797 15 H 0.257604 16 H 0.255134 17 C 0.897135 18 O -0.716324 19 C 0.897231 20 O -0.583212 21 O -0.583230 22 H 0.242872 23 H 0.242879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034980 2 C 0.014445 3 C 0.014383 4 C 0.035031 5 C -0.063163 7 C -0.063177 11 C 0.057961 14 C 0.057942 17 C 0.897135 18 O -0.716324 19 C 0.897231 20 O -0.583212 21 O -0.583230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.094380 2 C -0.059504 3 C -0.059834 4 C -0.094136 5 C -0.090468 6 H 0.039278 7 C -0.090009 8 H 0.039232 9 H 0.038255 10 H 0.038188 11 C 0.049058 12 H 0.028704 13 H 0.008266 14 C 0.049052 15 H 0.028705 16 H 0.008253 17 C 1.222349 18 O -0.869394 19 C 1.222282 20 O -0.765554 21 O -0.765554 22 H 0.058600 23 H 0.058611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035780 2 C -0.021316 3 C -0.021579 4 C -0.035525 5 C -0.051190 6 H 0.000000 7 C -0.050777 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.086028 12 H 0.000000 13 H 0.000000 14 C 0.086011 15 H 0.000000 16 H 0.000000 17 C 1.222349 18 O -0.869394 19 C 1.222282 20 O -0.765554 21 O -0.765554 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5107 Y= -0.0016 Z= -2.2074 Tot= 5.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0063 YY= -84.6379 ZZ= -70.1071 XY= -0.0003 XZ= 2.0896 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7559 YY= -4.3875 ZZ= 10.1433 XY= -0.0003 XZ= 2.0896 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5778 YYY= -0.0219 ZZZ= 1.6721 XYY= 30.7226 XXY= 0.0185 XXZ= -14.3766 XZZ= 0.5396 YZZ= 0.0010 YYZ= -5.9669 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4807 YYYY= -857.6152 ZZZZ= -408.7497 XXXY= -0.0305 XXXZ= -12.9001 YYYX= 0.0173 YYYZ= 0.0049 ZZZX= -7.5773 ZZZY= -0.0031 XXYY= -375.4055 XXZZ= -245.9151 YYZZ= -186.0762 XXYZ= 0.0141 YYXZ= -0.9453 ZZXY= 0.0026 N-N= 8.243002802458D+02 E-N=-3.065722048364D+03 KE= 6.044425392855D+02 Exact polarizability: 102.626 0.002 111.378 -5.201 -0.002 74.906 Approx polarizability: 99.852 0.002 122.583 -7.896 -0.005 70.676 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 --- -647.4502 -2.4387 -1.6902 -1.3610 -0.0008 -0.0008 Low frequencies --- -0.0007 42.4018 131.3915 ****** 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 -- -647.4502 42.4017 131.3915 Red. masses -- 7.8760 4.4553 6.9189 Frc consts -- 1.9452 0.0047 0.0704 IR Inten -- 67.5195 0.5154 0.0051 Raman Activ -- 123.0027 0.4899 3.1638 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 2 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 3 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 4 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 5 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 6 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 7 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 8 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 9 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 10 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 11 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 12 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 13 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 14 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 15 1 -0.02 0.01 -0.10 0.18 0.34 -0.03 -0.03 -0.01 0.07 16 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 17 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 18 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 19 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 20 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 21 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 22 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 23 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 4 5 6 A A A Frequencies -- 155.0153 192.5955 230.1193 Red. masses -- 8.9886 13.6428 5.5491 Frc consts -- 0.1273 0.2982 0.1731 IR Inten -- 6.3347 0.2305 0.8704 Raman Activ -- 1.5730 0.1592 2.2021 Depolar (P) -- 0.4318 0.7497 0.7500 Depolar (U) -- 0.6031 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 3 6 0.17 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 4 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 5 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 6 1 0.05 -0.01 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 7 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 8 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 9 1 0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 -0.23 10 1 0.20 0.01 0.04 -0.08 0.00 0.00 0.25 0.14 0.22 11 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 12 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 13 1 0.24 -0.01 0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 14 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 15 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.12 0.04 16 1 0.24 0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 17 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 18 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 19 6 -0.12 0.01 0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 20 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 21 8 -0.33 -0.02 -0.20 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 22 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 23 1 0.07 0.00 -0.08 -0.06 0.00 0.04 -0.16 0.12 -0.15 7 8 9 A A A Frequencies -- 263.3225 265.2125 403.2761 Red. masses -- 1.9060 3.7394 3.4723 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0141 3.6775 5.7838 Raman Activ -- 0.7870 4.9271 12.2010 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 2 6 0.04 0.00 0.00 0.07 0.00 -0.09 -0.10 -0.02 -0.04 3 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 4 6 -0.05 -0.04 -0.04 0.21 0.00 0.08 0.08 0.00 0.13 5 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 6 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 7 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 8 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 9 1 -0.10 0.01 0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 10 1 0.10 0.01 -0.01 0.10 0.01 -0.11 -0.16 -0.03 -0.08 11 6 0.16 0.03 0.05 -0.14 0.00 -0.16 0.15 -0.01 0.05 12 1 0.30 -0.13 0.29 -0.16 -0.01 -0.28 0.20 0.00 0.25 13 1 0.41 0.23 -0.11 -0.24 0.02 -0.05 0.32 -0.01 -0.13 14 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 0.15 0.01 0.05 15 1 -0.30 -0.13 -0.29 -0.16 0.01 -0.27 0.20 0.00 0.25 16 1 -0.41 0.23 0.11 -0.24 -0.02 -0.05 0.32 0.01 -0.13 17 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 18 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 19 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 20 8 -0.03 0.00 -0.05 -0.05 0.02 0.07 -0.06 0.04 0.07 21 8 0.03 0.00 0.05 -0.05 -0.02 0.07 -0.06 -0.04 0.07 22 1 0.11 -0.04 0.09 0.39 0.00 0.21 0.21 -0.01 0.22 23 1 -0.11 -0.04 -0.08 0.39 0.00 0.21 0.21 0.01 0.22 10 11 12 A A A Frequencies -- 436.1506 483.7843 588.0775 Red. masses -- 8.3108 6.0040 4.1024 Frc consts -- 0.9315 0.8279 0.8359 IR Inten -- 11.0845 0.3518 0.2500 Raman Activ -- 1.5562 10.4184 5.7869 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.10 0.02 -0.02 0.08 0.20 0.14 0.00 2 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 0.02 0.03 -0.15 3 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 -0.02 0.03 0.15 4 6 0.07 -0.01 0.10 -0.02 -0.02 -0.08 -0.20 0.14 0.00 5 6 -0.18 -0.03 0.07 0.24 0.04 0.27 0.02 0.03 0.02 6 1 -0.23 0.01 0.07 0.21 0.19 0.38 -0.04 0.06 0.02 7 6 -0.18 0.03 0.07 -0.24 0.04 -0.27 -0.02 0.03 -0.02 8 1 -0.23 -0.01 0.08 -0.21 0.19 -0.38 0.04 0.06 -0.02 9 1 -0.15 0.02 -0.12 -0.03 0.01 0.03 0.03 0.05 -0.07 10 1 -0.15 -0.02 -0.12 0.03 0.01 -0.03 -0.03 0.05 0.07 11 6 0.07 -0.01 -0.02 0.03 0.11 -0.04 -0.03 -0.15 0.16 12 1 0.11 0.00 0.11 0.06 0.06 -0.03 -0.08 -0.09 0.11 13 1 0.17 0.01 -0.12 0.06 0.12 -0.06 -0.09 -0.09 0.25 14 6 0.07 0.01 -0.02 -0.03 0.11 0.04 0.03 -0.15 -0.16 15 1 0.11 0.00 0.11 -0.06 0.06 0.03 0.08 -0.09 -0.11 16 1 0.17 -0.01 -0.12 -0.06 0.12 0.06 0.09 -0.09 -0.25 17 6 -0.07 0.01 0.08 0.13 -0.07 0.14 0.02 -0.02 0.01 18 8 -0.19 0.00 0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 19 6 -0.07 -0.01 0.08 -0.13 -0.07 -0.14 -0.02 -0.02 -0.01 20 8 0.22 -0.20 -0.24 -0.03 -0.04 0.14 -0.02 -0.02 0.03 21 8 0.22 0.20 -0.24 0.03 -0.04 -0.14 0.02 -0.02 -0.03 22 1 0.20 -0.01 0.18 0.05 0.03 0.13 0.47 0.06 0.14 23 1 0.20 0.01 0.18 -0.05 0.03 -0.13 -0.47 0.06 -0.14 13 14 15 A A A Frequencies -- 619.4057 635.2685 648.8480 Red. masses -- 3.0798 5.8162 4.5371 Frc consts -- 0.6962 1.3829 1.1254 IR Inten -- 0.5133 0.0775 11.1486 Raman Activ -- 3.9466 16.4153 1.2347 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.18 -0.15 0.04 0.18 -0.03 0.06 -0.12 2 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 0.08 0.04 0.00 3 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 -0.08 0.04 0.00 4 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 0.03 0.06 0.12 5 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 0.20 -0.12 -0.01 6 1 0.11 -0.19 -0.13 0.12 0.00 0.10 0.36 -0.28 -0.08 7 6 -0.05 -0.07 0.05 0.06 0.02 0.05 -0.20 -0.12 0.01 8 1 -0.11 -0.19 0.13 0.12 0.00 0.10 -0.36 -0.28 0.08 9 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 0.02 0.03 -0.03 10 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 -0.02 0.03 0.03 11 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 -0.01 -0.05 0.03 12 1 -0.07 0.10 -0.22 0.11 0.02 0.05 0.04 -0.07 0.16 13 1 -0.18 0.04 0.12 0.16 0.12 -0.22 0.12 -0.02 -0.08 14 6 0.00 0.07 0.04 0.07 0.06 -0.20 0.01 -0.05 -0.03 15 1 0.07 0.10 0.22 0.11 -0.02 0.05 -0.04 -0.07 -0.16 16 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 -0.12 -0.02 0.08 17 6 0.01 0.05 -0.06 0.06 -0.05 0.05 0.15 0.09 -0.05 18 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 0.10 0.00 19 6 -0.01 0.05 0.06 0.06 0.05 0.05 -0.15 0.09 0.05 20 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 0.12 -0.05 -0.09 21 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 -0.12 -0.05 0.09 22 1 0.28 0.06 0.39 -0.08 -0.20 0.06 -0.13 -0.01 -0.25 23 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 0.13 -0.01 0.25 16 17 18 A A A Frequencies -- 685.7726 791.5405 810.3865 Red. masses -- 10.5914 8.3406 3.4352 Frc consts -- 2.9347 3.0789 1.3292 IR Inten -- 1.7408 20.7506 3.5335 Raman Activ -- 10.3091 0.4401 5.9531 Depolar (P) -- 0.1274 0.7500 0.3479 Depolar (U) -- 0.2259 0.8571 0.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 2 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 3 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 4 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 5 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 6 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 7 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 8 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 9 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 10 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 11 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 12 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 13 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 14 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 15 1 0.00 0.06 0.04 0.01 0.01 0.09 0.02 0.09 0.07 16 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 17 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 18 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 19 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 20 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 21 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 22 1 -0.03 0.06 -0.04 -0.06 -0.01 0.01 -0.30 0.00 -0.25 23 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 19 20 21 A A A Frequencies -- 819.3779 847.7576 861.3119 Red. masses -- 1.4482 6.5409 3.5397 Frc consts -- 0.5728 2.7697 1.5472 IR Inten -- 131.1627 1.6509 12.2312 Raman Activ -- 7.8903 10.2442 16.5625 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3617 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.05 -0.04 -0.04 0.02 -0.07 -0.01 0.04 2 6 -0.01 -0.04 0.01 -0.02 0.04 -0.01 -0.03 -0.14 0.10 3 6 -0.01 0.04 0.01 0.02 0.04 0.01 -0.03 0.14 0.10 4 6 0.04 -0.02 0.05 0.04 -0.04 -0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 0.03 -0.14 0.02 -0.17 -0.02 -0.01 0.00 6 1 0.29 0.01 0.16 -0.33 0.03 -0.25 0.10 0.03 0.09 7 6 0.02 0.02 0.03 0.14 0.02 0.17 -0.02 0.01 0.00 8 1 0.29 -0.01 0.16 0.33 0.03 0.25 0.10 -0.03 0.09 9 1 -0.37 0.12 -0.21 -0.16 0.07 -0.04 0.07 0.11 0.40 10 1 -0.37 -0.12 -0.21 0.16 0.07 0.04 0.07 -0.11 0.40 11 6 0.02 0.00 -0.04 0.04 -0.01 0.00 0.05 0.21 -0.17 12 1 -0.02 0.05 -0.10 0.00 -0.04 -0.16 0.09 0.21 -0.09 13 1 -0.04 -0.01 0.02 -0.04 -0.01 0.08 0.06 0.17 -0.20 14 6 0.02 0.00 -0.04 -0.04 -0.01 0.00 0.05 -0.21 -0.17 15 1 -0.02 -0.05 -0.10 0.00 -0.04 0.16 0.08 -0.21 -0.09 16 1 -0.04 0.01 0.02 0.04 -0.01 -0.08 0.06 -0.17 -0.19 17 6 -0.07 -0.01 -0.06 0.33 0.03 0.27 0.03 0.00 0.02 18 8 0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 19 6 -0.07 0.01 -0.06 -0.33 0.03 -0.26 0.03 0.00 0.02 20 8 0.01 0.00 0.02 0.07 -0.04 0.07 -0.01 0.00 -0.01 21 8 0.01 0.00 0.02 -0.07 -0.04 -0.07 -0.01 0.00 -0.01 22 1 -0.31 -0.04 -0.25 0.05 -0.01 0.11 0.05 0.11 0.21 23 1 -0.31 0.04 -0.25 -0.05 -0.01 -0.11 0.05 -0.11 0.21 22 23 24 A A A Frequencies -- 897.3185 926.2893 937.8796 Red. masses -- 1.1940 7.1387 1.7699 Frc consts -- 0.5664 3.6088 0.9173 IR Inten -- 4.4205 1.1648 0.9721 Raman Activ -- 10.1649 4.0388 16.0147 Depolar (P) -- 0.4458 0.5377 0.7500 Depolar (U) -- 0.6167 0.6994 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.08 0.05 0.02 2 6 -0.01 0.02 0.00 0.01 -0.01 0.03 0.03 -0.12 0.05 3 6 -0.01 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.12 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.08 0.05 -0.02 5 6 0.01 0.02 -0.02 0.27 0.03 -0.28 -0.05 0.02 -0.01 6 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 0.09 0.09 0.10 7 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 0.05 0.02 0.01 8 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 -0.09 0.09 -0.10 9 1 -0.04 -0.02 0.00 0.08 -0.01 0.07 0.50 -0.21 0.20 10 1 -0.04 0.02 0.00 0.09 0.01 0.07 -0.50 -0.21 -0.20 11 6 0.07 0.02 0.00 -0.03 0.01 -0.02 -0.04 0.04 0.01 12 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 -0.01 0.09 0.17 13 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 0.06 0.09 -0.07 14 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 0.04 0.04 -0.01 15 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 0.01 0.09 -0.17 16 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 -0.06 0.09 0.07 17 6 0.01 0.00 0.01 -0.01 0.06 0.06 0.05 0.01 0.00 18 8 -0.02 0.00 0.00 -0.28 0.00 0.27 0.00 0.01 0.00 19 6 0.01 0.00 0.01 -0.01 -0.06 0.06 -0.05 0.01 0.00 20 8 0.00 0.00 0.00 -0.05 -0.09 0.03 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 -0.01 0.00 22 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 -0.16 0.06 -0.14 23 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 0.16 0.06 0.14 25 26 27 A A A Frequencies -- 952.8203 973.8975 1009.9534 Red. masses -- 2.3855 1.2460 7.6746 Frc consts -- 1.2760 0.6963 4.6122 IR Inten -- 3.4058 21.5629 101.6703 Raman Activ -- 1.4827 23.2907 0.1508 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 2 6 0.00 -0.07 0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 3 6 0.00 -0.07 -0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 4 6 0.10 0.01 -0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 5 6 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 6 1 0.07 0.02 0.06 0.46 0.09 0.26 -0.27 0.25 0.33 7 6 0.01 -0.01 -0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 8 1 -0.07 0.02 -0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 9 1 -0.22 -0.02 -0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 10 1 0.22 -0.02 0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 11 6 -0.03 0.02 0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 12 1 -0.11 0.21 0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 13 1 -0.08 0.12 0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 14 6 0.03 0.02 -0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 15 1 0.11 0.21 -0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 16 1 0.08 0.12 -0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 17 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 18 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 19 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 22 1 -0.12 0.20 0.16 0.27 0.07 0.21 0.09 -0.03 0.05 23 1 0.12 0.20 -0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 28 29 30 A A A Frequencies -- 1066.1070 1067.3742 1097.1618 Red. masses -- 2.6866 1.7611 2.2152 Frc consts -- 1.7991 1.1821 1.5711 IR Inten -- 7.2064 4.7134 22.3385 Raman Activ -- 10.1434 14.9235 2.8593 Depolar (P) -- 0.2236 0.7500 0.7500 Depolar (U) -- 0.3654 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.08 -0.02 -0.04 0.04 0.02 -0.05 0.15 2 6 -0.01 0.14 0.01 0.00 0.07 -0.02 0.01 0.11 0.02 3 6 -0.01 -0.14 0.01 0.00 0.07 0.02 -0.01 0.11 -0.02 4 6 0.08 -0.12 -0.08 0.02 -0.03 -0.04 -0.02 -0.05 -0.15 5 6 0.02 -0.01 0.01 -0.09 -0.03 0.03 0.05 0.01 -0.01 6 1 -0.09 -0.09 -0.10 0.41 0.18 0.41 -0.14 -0.10 -0.18 7 6 0.02 0.01 0.01 0.09 -0.03 -0.03 -0.05 0.01 0.01 8 1 -0.10 0.09 -0.10 -0.41 0.18 -0.41 0.14 -0.10 0.18 9 1 -0.43 -0.10 0.13 0.04 0.06 0.13 0.18 0.06 0.19 10 1 -0.43 0.10 0.13 -0.03 0.05 -0.13 -0.18 0.06 -0.19 11 6 -0.04 0.16 0.05 0.04 -0.03 0.03 -0.02 -0.04 0.08 12 1 0.00 0.20 0.22 -0.01 -0.05 -0.17 -0.03 -0.05 0.03 13 1 0.02 0.25 0.02 -0.09 -0.07 0.14 0.00 -0.07 0.05 14 6 -0.04 -0.16 0.05 -0.04 -0.02 -0.03 0.02 -0.04 -0.08 15 1 0.00 -0.20 0.22 0.01 -0.05 0.17 0.03 -0.05 -0.03 16 1 0.03 -0.25 0.02 0.09 -0.07 -0.14 0.00 -0.07 -0.05 17 6 -0.01 0.00 -0.02 0.06 0.05 -0.07 -0.04 -0.03 0.04 18 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.04 0.00 19 6 -0.01 0.00 -0.01 -0.06 0.05 0.07 0.04 -0.03 -0.03 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.11 0.13 -0.07 -0.07 -0.07 -0.03 -0.46 -0.12 -0.26 23 1 0.11 -0.13 -0.07 0.07 -0.07 0.03 0.46 -0.12 0.26 31 32 33 A A A Frequencies -- 1116.5106 1149.1126 1161.0468 Red. masses -- 1.4135 1.5521 2.1294 Frc consts -- 1.0382 1.2075 1.6913 IR Inten -- 2.4860 0.1738 27.6001 Raman Activ -- 2.0275 0.2572 0.7489 Depolar (P) -- 0.6961 0.7500 0.7494 Depolar (U) -- 0.8208 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 0.03 0.02 -0.03 2 6 -0.04 0.03 -0.07 0.01 0.06 0.00 0.02 -0.02 0.02 3 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 -0.02 -0.02 -0.02 4 6 0.05 0.01 0.04 0.09 -0.04 0.00 -0.03 0.02 0.03 5 6 -0.02 0.02 -0.01 0.01 0.02 -0.04 0.03 0.04 -0.10 6 1 0.14 0.22 0.21 0.23 0.00 0.03 0.56 -0.07 0.03 7 6 -0.03 -0.02 -0.01 -0.01 0.02 0.04 -0.03 0.04 0.10 8 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 -0.57 -0.07 -0.03 9 1 0.39 -0.11 0.15 0.28 0.00 0.20 0.00 -0.02 -0.04 10 1 0.39 0.11 0.15 -0.28 0.00 -0.20 -0.01 -0.02 0.04 11 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 0.09 0.01 0.00 12 1 -0.03 0.15 0.11 0.00 -0.07 0.21 -0.02 0.09 -0.23 13 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 -0.13 -0.05 0.18 14 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 -0.09 0.01 0.00 15 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 0.02 0.09 0.22 16 1 0.01 0.01 -0.03 -0.12 0.01 0.16 0.13 -0.05 -0.18 17 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 -0.08 -0.08 0.10 18 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.07 0.00 19 6 0.00 0.01 0.02 0.02 -0.02 -0.03 0.08 -0.08 -0.10 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 -0.02 -0.03 -0.11 23 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 0.02 -0.03 0.11 34 35 36 A A A Frequencies -- 1166.1621 1182.1449 1189.1099 Red. masses -- 1.5244 1.5742 1.6791 Frc consts -- 1.2215 1.2961 1.3988 IR Inten -- 27.6672 15.4017 2.5784 Raman Activ -- 29.1486 1.6046 8.9105 Depolar (P) -- 0.2225 0.7500 0.4795 Depolar (U) -- 0.3641 0.8571 0.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 2 6 -0.02 0.01 0.05 0.07 0.01 0.07 -0.07 0.00 0.02 3 6 -0.02 -0.01 0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 4 6 0.02 -0.04 -0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 5 6 0.02 0.08 -0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 6 1 -0.20 0.54 0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 7 6 0.02 -0.08 -0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 8 1 -0.20 -0.54 0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 9 1 -0.16 -0.01 0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 10 1 -0.16 0.01 0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 11 6 0.01 -0.05 -0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 12 1 0.01 -0.10 -0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 13 1 -0.02 -0.02 0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 14 6 0.01 0.05 -0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 15 1 0.01 0.10 -0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 16 1 -0.02 0.02 0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 17 6 -0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 18 8 0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 19 6 -0.04 0.02 0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 20 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.14 0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 23 1 0.01 -0.14 0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 37 38 39 A A A Frequencies -- 1294.3569 1303.3290 1317.4972 Red. masses -- 1.2204 2.0933 1.5876 Frc consts -- 1.2046 2.0950 1.6236 IR Inten -- 1.1528 221.1456 114.9392 Raman Activ -- 9.8164 61.2071 10.8713 Depolar (P) -- 0.7500 0.2228 0.2188 Depolar (U) -- 0.8571 0.3645 0.3591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 0.02 0.00 2 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 0.02 0.00 0.01 3 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 0.02 0.00 0.01 4 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.07 -0.05 -0.02 -0.02 0.03 0.03 6 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 -0.15 0.21 0.11 7 6 0.00 0.00 0.00 0.07 0.05 -0.02 -0.02 -0.03 0.03 8 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 -0.15 -0.21 0.11 9 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 0.16 0.03 -0.34 10 1 0.29 -0.06 -0.47 0.19 -0.03 -0.31 0.16 -0.03 -0.34 11 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 -0.05 0.25 0.17 13 1 -0.01 -0.09 -0.02 0.02 -0.06 -0.05 0.04 0.04 -0.04 14 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 15 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 -0.05 -0.25 0.17 16 1 0.01 -0.09 0.02 0.02 0.05 -0.05 0.04 -0.04 -0.04 17 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 0.08 0.05 -0.09 18 8 0.00 0.01 0.00 0.08 0.00 -0.07 -0.05 0.00 0.05 19 6 0.01 0.00 0.00 -0.12 0.06 0.10 0.08 -0.05 -0.09 20 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 22 1 -0.17 0.35 0.14 -0.17 0.41 0.17 -0.15 0.34 0.13 23 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 -0.15 -0.34 0.13 40 41 42 A A A Frequencies -- 1380.0555 1407.6596 1419.9629 Red. masses -- 1.1121 1.8133 1.0864 Frc consts -- 1.2479 2.1170 1.2907 IR Inten -- 4.9945 21.8741 1.5969 Raman Activ -- 8.5914 31.5864 3.9260 Depolar (P) -- 0.5577 0.2893 0.7500 Depolar (U) -- 0.7160 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 2 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 3 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 4 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 6 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 7 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 8 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 9 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 10 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.01 11 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 12 1 0.07 -0.23 -0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 13 1 -0.13 0.42 0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 14 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 15 1 0.07 0.23 -0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 16 1 -0.13 -0.42 0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 17 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 23 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.00 43 44 45 A A A Frequencies -- 1465.3650 1515.0433 1529.0335 Red. masses -- 1.5289 1.3793 1.4033 Frc consts -- 1.9343 1.8654 1.9330 IR Inten -- 4.8876 7.4953 1.1152 Raman Activ -- 1.6441 0.3274 0.3156 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 -0.02 0.09 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.06 -0.02 -0.09 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.06 0.00 5 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 7 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 9 1 0.01 0.00 0.02 -0.05 0.02 0.11 -0.27 -0.03 0.38 10 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 0.27 -0.03 -0.38 11 6 0.00 0.00 0.00 0.01 -0.09 -0.08 -0.02 0.00 0.04 12 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 -0.01 -0.06 -0.02 13 1 -0.01 0.02 0.02 -0.06 0.46 0.24 0.03 -0.04 -0.03 14 6 0.00 0.00 0.00 -0.01 -0.09 0.08 0.02 0.00 -0.04 15 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 0.01 -0.06 0.02 16 1 0.01 0.02 -0.02 0.06 0.46 -0.24 -0.03 -0.04 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 0.23 -0.42 -0.16 23 1 0.02 0.03 0.00 -0.02 -0.08 0.02 -0.23 -0.42 0.16 46 47 48 A A A Frequencies -- 1545.5476 1600.9382 1655.5561 Red. masses -- 2.3412 1.7032 3.6743 Frc consts -- 3.2949 2.5720 5.9336 IR Inten -- 31.3015 4.0371 7.2549 Raman Activ -- 92.8426 5.2840 5.9741 Depolar (P) -- 0.2791 0.4932 0.7427 Depolar (U) -- 0.4364 0.6606 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.02 0.02 0.09 -0.03 -0.07 0.22 0.05 2 6 0.00 0.06 0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 3 6 0.00 -0.06 0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 4 6 0.03 0.08 -0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 5 6 -0.05 0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 6 1 0.30 -0.16 -0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 7 6 -0.05 -0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 8 1 0.30 0.16 -0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 9 1 -0.02 -0.03 -0.22 0.31 0.00 -0.42 0.07 0.09 0.00 10 1 -0.02 0.03 -0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 11 6 -0.01 0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 12 1 0.07 -0.21 -0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 13 1 0.02 -0.31 -0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 14 6 -0.01 -0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 15 1 0.07 0.21 -0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 16 1 0.02 0.31 -0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 17 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 20 8 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 21 8 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 22 1 -0.11 0.19 0.06 0.20 -0.26 -0.16 0.19 -0.28 -0.12 23 1 -0.11 -0.19 0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 49 50 51 A A A Frequencies -- 1669.4489 1702.8860 1725.2701 Red. masses -- 1.1682 1.1369 2.6369 Frc consts -- 1.9183 1.9424 4.6245 IR Inten -- 17.4881 6.2541 14.1926 Raman Activ -- 14.0471 19.3684 12.3444 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 2 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 3 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 4 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 5 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 9 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 10 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 11 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 12 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 13 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 14 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 15 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 16 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 23 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 52 53 54 A A A Frequencies -- 1980.8347 2064.6573 3206.8078 Red. masses -- 12.7060 12.3340 1.0742 Frc consts -- 29.3736 30.9779 6.5086 IR Inten -- 637.9867 229.9100 9.0424 Raman Activ -- 34.3159 96.4136 54.1716 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.02 -0.06 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 6 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 7 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 8 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 9 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 10 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 12 1 0.01 0.03 0.04 0.01 -0.04 -0.02 0.10 0.03 -0.01 13 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.48 0.21 -0.46 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 15 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 -0.10 0.03 0.01 16 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 0.21 0.46 17 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 19 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 20 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0207 3290.0445 3304.6671 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5741 6.9401 7.0225 IR Inten -- 20.7262 3.3014 7.8828 Raman Activ -- 182.1615 18.4179 38.7065 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7293 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 0.00 0.00 0.00 6 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 10 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 11 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 12 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 13 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 14 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 15 1 -0.15 0.05 0.03 -0.62 0.25 0.19 0.62 -0.25 -0.19 16 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3823 3350.3758 3362.7359 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2864 IR Inten -- 1.1627 4.0845 10.0638 Raman Activ -- 48.9113 88.7657 19.7441 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 2 6 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 9 1 0.04 0.32 0.04 0.07 0.54 0.06 0.08 0.61 0.07 10 1 -0.04 0.32 -0.04 0.07 -0.54 0.06 -0.08 0.61 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.33 -0.30 0.44 0.23 0.22 -0.31 0.17 0.16 -0.23 23 1 0.33 -0.31 -0.44 0.23 -0.22 -0.31 -0.17 0.16 0.23 61 62 63 A A A Frequencies -- 3372.9887 3469.9672 3487.5770 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7392 7.8858 IR Inten -- 13.0727 0.1231 1.2544 Raman Activ -- 212.3916 42.8370 73.3621 Depolar (P) -- 0.1480 0.7500 0.1018 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.22 -0.42 0.52 -0.22 -0.42 0.52 7 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.22 -0.42 -0.52 -0.22 0.42 0.52 9 1 0.06 0.43 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.06 -0.44 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 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 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 0.27 0.38 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1501.119782003.156422628.41250 X 1.00000 0.00002 -0.00152 Y -0.00002 1.00000 0.00002 Z 0.00152 -0.00002 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) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90095 0.68663 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.6 (Joules/Mol) 122.64856 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.01 189.04 223.03 277.10 331.09 (Kelvin) 378.86 381.58 580.22 627.52 696.06 846.11 891.19 914.01 933.55 986.67 1138.85 1165.96 1178.90 1219.73 1239.23 1291.04 1332.72 1349.40 1370.89 1401.22 1453.10 1533.89 1535.71 1578.57 1606.41 1653.31 1670.49 1677.85 1700.84 1710.86 1862.29 1875.20 1895.58 1985.59 2025.31 2043.01 2108.33 2179.81 2199.94 2223.70 2303.39 2381.97 2401.96 2450.07 2482.28 2849.98 2970.58 4613.88 4644.40 4733.63 4754.67 4804.62 4820.44 4838.22 4852.97 4992.50 5017.84 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.808 31.092 24.836 Vibration 1 0.595 1.980 5.144 Vibration 2 0.612 1.922 2.926 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282070D-73 -73.549643 -169.354311 Total V=0 0.225043D+17 16.352266 37.652483 Vib (Bot) 0.300112D-87 -87.522717 -201.528503 Vib (Bot) 1 0.487867D+01 0.688302 1.584873 Vib (Bot) 2 0.155104D+01 0.190624 0.438928 Vib (Bot) 3 0.130614D+01 0.115988 0.267073 Vib (Bot) 4 0.103819D+01 0.016276 0.037477 Vib (Bot) 5 0.855852D+00 -0.067601 -0.155657 Vib (Bot) 6 0.736408D+00 -0.132882 -0.305972 Vib (Bot) 7 0.730470D+00 -0.136398 -0.314067 Vib (Bot) 8 0.440909D+00 -0.355651 -0.818917 Vib (Bot) 9 0.397568D+00 -0.400589 -0.922389 Vib (Bot) 10 0.344581D+00 -0.462709 -1.065426 Vib (Bot) 11 0.257020D+00 -0.590033 -1.358601 Vib (Bot) 12 0.236247D+00 -0.626635 -1.442879 Vib (V=0) 0.239437D+03 2.379192 5.478291 Vib (V=0) 1 0.540423D+01 0.732733 1.687181 Vib (V=0) 2 0.212964D+01 0.328307 0.755954 Vib (V=0) 3 0.189857D+01 0.278426 0.641099 Vib (V=0) 4 0.165232D+01 0.218093 0.502178 Vib (V=0) 5 0.149120D+01 0.173537 0.399583 Vib (V=0) 6 0.139011D+01 0.143049 0.329383 Vib (V=0) 7 0.138520D+01 0.141514 0.325847 Vib (V=0) 8 0.116663D+01 0.066935 0.154122 Vib (V=0) 9 0.113880D+01 0.056446 0.129972 Vib (V=0) 10 0.110724D+01 0.044240 0.101867 Vib (V=0) 11 0.106219D+01 0.026203 0.060334 Vib (V=0) 12 0.105300D+01 0.022430 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100637D+07 6.002758 13.821862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007228 -0.000005437 -0.000002347 2 6 0.000005976 -0.000007044 -0.000005424 3 6 0.000010527 0.000006649 0.000003365 4 6 -0.000009600 0.000007881 0.000000178 5 6 -0.000002938 -0.000014685 -0.000024768 6 1 -0.000003456 0.000007411 0.000002261 7 6 -0.000003952 -0.000006460 0.000006227 8 1 -0.000000604 0.000002638 0.000001432 9 1 -0.000005561 -0.000004056 -0.000000993 10 1 0.000003078 -0.000000039 0.000003166 11 6 0.000004477 0.000006460 0.000004133 12 1 -0.000003554 -0.000005374 -0.000000977 13 1 0.000001828 0.000002592 -0.000002292 14 6 -0.000006492 0.000004419 0.000001684 15 1 0.000000521 -0.000001528 -0.000002655 16 1 0.000001362 0.000000551 0.000000552 17 6 -0.000028866 0.000019000 0.000023428 18 8 0.000040714 -0.000051596 0.000023480 19 6 -0.000047831 -0.000066702 -0.000056648 20 8 0.000033006 0.000099075 0.000032834 21 8 0.000013191 0.000009258 -0.000003826 22 1 0.000003169 -0.000002123 -0.000001438 23 1 0.000002231 -0.000000891 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099075 RMS 0.000021080 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 --- -0.17006 0.00037 0.00410 0.00715 0.00847 Eigenvalues --- 0.01046 0.01160 0.01663 0.02061 0.02735 Eigenvalues --- 0.03232 0.03337 0.04370 0.05128 0.05227 Eigenvalues --- 0.05533 0.05590 0.06150 0.06311 0.06515 Eigenvalues --- 0.07038 0.07265 0.07654 0.08924 0.10016 Eigenvalues --- 0.11481 0.12610 0.13532 0.14614 0.15781 Eigenvalues --- 0.18444 0.18990 0.19515 0.21575 0.22364 Eigenvalues --- 0.27115 0.28179 0.28696 0.31165 0.31751 Eigenvalues --- 0.34106 0.35162 0.41470 0.41658 0.52481 Eigenvalues --- 0.57845 0.61891 0.67054 0.69237 0.79224 Eigenvalues --- 0.83382 0.84680 0.87456 0.88964 0.99215 Eigenvalues --- 1.06713 1.12032 1.17607 1.19609 1.40188 Eigenvalues --- 1.41778 1.99268 2.14051 Eigenvalue 1 is -1.70D-01 should be greater than 0.000000 Eigenvector: X2 X3 X5 X7 Z7 1 0.38731 0.38722 -0.38419 -0.38409 0.30949 Z5 Z3 Z2 Y7 Y5 1 0.30932 -0.19028 -0.19007 0.13950 -0.13938 Angle between quadratic step and forces= 86.47 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -0.000129 0.000000 -0.000019 0.000001 -0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.34272 -0.00001 0.00000 0.00018 0.00014 -4.34258 Y1 -1.31852 -0.00001 0.00000 -0.00033 -0.00030 -1.31882 Z1 -1.23735 0.00000 0.00000 0.00013 0.00013 -1.23721 X2 -2.59495 0.00001 0.00000 0.00046 0.00037 -2.59458 Y2 -2.57482 -0.00001 0.00000 0.00016 0.00013 -2.57469 Z2 0.20135 -0.00001 0.00000 0.00026 0.00026 0.20161 X3 -2.59239 0.00001 0.00000 -0.00051 -0.00040 -2.59279 Y3 2.57583 0.00001 0.00000 0.00017 0.00014 2.57597 Z3 0.20354 0.00000 0.00000 -0.00027 -0.00027 0.20327 X4 -4.34144 -0.00001 0.00000 -0.00027 -0.00021 -4.34166 Y4 1.32252 0.00001 0.00000 -0.00032 -0.00028 1.32224 Z4 -1.23620 0.00000 0.00000 -0.00016 -0.00016 -1.23636 X5 0.72910 0.00000 0.00000 -0.00018 -0.00022 0.72888 Y5 -1.29715 -0.00001 0.00000 0.00013 -0.00002 -1.29718 Z5 -2.15906 -0.00002 0.00000 -0.00016 -0.00016 -2.15922 X6 0.14352 0.00000 0.00000 -0.00042 -0.00051 0.14301 Y6 -2.49475 0.00001 0.00000 0.00049 0.00036 -2.49440 Z6 -3.66254 0.00000 0.00000 -0.00033 -0.00033 -3.66288 X7 0.72964 0.00000 0.00000 0.00009 0.00015 0.72979 Y7 1.29769 -0.00001 0.00000 0.00014 -0.00002 1.29767 Z7 -2.15864 0.00001 0.00000 0.00026 0.00026 -2.15839 X8 0.14440 0.00000 0.00000 0.00024 0.00034 0.14474 Y8 2.49592 0.00000 0.00000 0.00048 0.00035 2.49627 Z8 -3.66173 0.00000 0.00000 0.00047 0.00047 -3.66127 X9 -2.34620 -0.00001 0.00000 -0.00093 -0.00075 -2.34696 Y9 4.57892 0.00000 0.00000 0.00018 0.00014 4.57906 Z9 -0.01103 0.00000 0.00000 -0.00057 -0.00057 -0.01159 X10 -2.35082 0.00000 0.00000 0.00085 0.00068 -2.35014 Y10 -4.57794 0.00000 0.00000 0.00017 0.00013 -4.57781 Z10 -0.01514 0.00000 0.00000 0.00060 0.00060 -0.01454 X11 -1.77792 0.00000 0.00000 -0.00037 -0.00030 -1.77822 Y11 1.47182 0.00001 0.00000 0.00066 0.00060 1.47242 Z11 2.72460 0.00000 0.00000 -0.00013 -0.00013 2.72447 X12 0.02154 0.00000 0.00000 -0.00054 -0.00044 0.02109 Y12 2.22359 -0.00001 0.00000 0.00109 0.00096 2.22455 Z12 3.31979 0.00000 0.00000 -0.00019 -0.00019 3.31960 X13 -3.15422 0.00000 0.00000 -0.00052 -0.00042 -3.15464 Y13 2.12314 0.00000 0.00000 0.00054 0.00053 2.12368 Z13 4.09712 0.00000 0.00000 -0.00023 -0.00022 4.09689 X14 -1.77947 -0.00001 0.00000 0.00027 0.00022 -1.77924 Y14 -1.47393 0.00000 0.00000 0.00066 0.00060 -1.47333 Z14 2.72339 0.00000 0.00000 0.00013 0.00014 2.72353 X15 0.01913 0.00000 0.00000 0.00049 0.00042 0.01955 Y15 -2.22812 0.00000 0.00000 0.00116 0.00103 -2.22709 Z15 3.31805 0.00000 0.00000 0.00011 0.00011 3.31816 X16 -3.15655 0.00000 0.00000 0.00050 0.00044 -3.15612 Y16 -2.12497 0.00000 0.00000 0.00046 0.00046 -2.12451 Z16 4.09525 0.00000 0.00000 0.00027 0.00027 4.09552 X17 2.71655 -0.00003 0.00000 -0.00010 -0.00017 2.71637 Y17 -2.16326 0.00002 0.00000 -0.00033 -0.00056 -2.16383 Z17 -0.38792 0.00002 0.00000 -0.00041 -0.00041 -0.38833 X18 3.71724 0.00004 0.00000 0.00027 0.00028 3.71753 Y18 -0.00072 -0.00005 0.00000 -0.00074 -0.00101 -0.00173 Z18 0.74210 0.00002 0.00000 -0.00012 -0.00012 0.74198 X19 2.71766 -0.00005 0.00000 0.00013 0.00022 2.71788 Y19 2.16237 -0.00007 0.00000 -0.00034 -0.00057 2.16179 Z19 -0.38733 -0.00006 0.00000 0.00041 0.00040 -0.38693 X20 3.43473 0.00003 0.00000 0.00015 0.00032 3.43505 Y20 4.23058 0.00010 0.00000 -0.00042 -0.00068 4.22990 Z20 0.13684 0.00003 0.00000 0.00112 0.00112 0.13796 X21 3.43235 0.00001 0.00000 -0.00009 -0.00024 3.43211 Y21 -4.23202 0.00001 0.00000 -0.00049 -0.00075 -4.23277 Z21 0.13627 0.00000 0.00000 -0.00104 -0.00104 0.13522 X22 -5.39097 0.00000 0.00000 0.00044 0.00036 -5.39062 Y22 -2.31219 0.00000 0.00000 -0.00071 -0.00063 -2.31282 Z22 -2.66086 0.00000 0.00000 0.00020 0.00020 -2.66066 X23 -5.38875 0.00000 0.00000 -0.00035 -0.00025 -5.38901 Y23 2.31848 0.00000 0.00000 -0.00068 -0.00060 2.31788 Z23 -2.65881 0.00000 0.00000 -0.00036 -0.00035 -2.65917 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-2.122280D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP61|Freq|RHF|3-21G|C10H10O3|SS2310|01-Nov-2012|0||# fr eq hf/3-21g geom=connectivity||Endo frequency 1_ss2310||0,1|C,-2.29806 6,-0.697732,-0.654775|C,-1.373189,-1.362534,0.106551|C,-1.371834,1.363 071,0.107709|C,-2.297393,0.699846,-0.654171|C,0.385825,-0.686424,-1.14 2526|H,0.075947,-1.320167,-1.938134|C,0.386109,0.686706,-1.142305|H,0. 076413,1.320784,-1.937706|H,-1.241558,2.423061,-0.005835|H,-1.243999,- 2.422541,-0.008012|C,-0.940836,0.778855,1.441796|H,0.011396,1.176673,1 .756759|H,-1.66914,1.123519,2.1681|C,-0.941654,-0.77997,1.441156|H,0.0 10125,-1.179071,1.755837|H,-1.670375,-1.124485,2.167114|C,1.437536,-1. 14475,-0.205276|O,1.967081,-0.000382,0.392702|C,1.438123,1.144275,-0.2 04968|O,1.817579,2.238727,0.072412|O,1.81632,-2.23949,0.07211|H,-2.852 78,-1.223557,-1.408066|H,-2.851605,1.226887,-1.406984||Version=EM64W-G 09RevC.01|State=1-A|HF=-605.6035912|RMSD=8.454e-009|RMSF=2.108e-005|Ze 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 15:58:18 2012.