Entering Link 1 = C:\G09W\l1.exe PID= 3300. 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 02-Nov-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\Module 3\react_anti2_freq\REACT_ANTI2_FREQ1.chk --------------------------------- # 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; -------------------- 1,5 pentadiene anti2 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5603 0.21215 0.4901 C 0.5603 -0.21215 -0.4901 H -0.2436 -0.05323 1.50924 H -0.67351 1.30408 0.47003 H 0.67351 -1.30408 -0.47003 H 0.2436 0.05323 -1.50924 C -1.87946 -0.44105 0.18057 H -1.89033 -1.53193 0.22554 C 1.87946 0.44105 -0.18057 H 1.89033 1.53193 -0.22554 C -2.99918 0.20317 -0.15033 C 2.99918 -0.20317 0.15033 H -3.9224 -0.32655 -0.3701 H -3.03687 1.28939 -0.20996 H 3.03687 -1.28939 0.20996 H 3.9224 0.32655 0.3701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560300 0.212145 0.490102 2 6 0 0.560300 -0.212145 -0.490102 3 1 0 -0.243598 -0.053228 1.509237 4 1 0 -0.673513 1.304075 0.470028 5 1 0 0.673513 -1.304075 -0.470028 6 1 0 0.243598 0.053228 -1.509237 7 6 0 -1.879457 -0.441046 0.180569 8 1 0 -1.890330 -1.531933 0.225539 9 6 0 1.879457 0.441046 -0.180569 10 1 0 1.890330 1.531933 -0.225539 11 6 0 -2.999176 0.203169 -0.150326 12 6 0 2.999176 -0.203169 0.150326 13 1 0 -3.922396 -0.326548 -0.370099 14 1 0 -3.036872 1.289387 -0.209964 15 1 0 3.036872 -1.289387 0.209964 16 1 0 3.922396 0.326548 0.370099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548085 0.000000 3 H 1.099709 2.160755 0.000000 4 H 1.097967 2.177858 1.762684 0.000000 5 H 2.177858 1.097967 2.514598 3.082309 0.000000 6 H 2.160755 1.099709 3.059392 2.514598 1.762684 7 C 1.504209 2.540592 2.142848 2.140919 2.772319 8 H 2.209249 2.873947 2.558549 3.095700 2.666275 9 C 2.540592 1.504209 2.758100 2.772319 2.140919 10 H 2.873947 2.209249 3.174245 2.666275 3.095700 11 C 2.521576 3.599695 3.226933 2.646798 3.982793 12 C 3.599695 2.521576 3.519191 3.982793 2.646798 13 H 3.511955 4.485761 4.140068 3.730950 4.699779 14 H 2.789973 3.908033 3.544100 2.459283 4.534384 15 H 3.908033 2.789973 3.738674 4.534384 2.459283 16 H 4.485761 3.511955 4.335594 4.699779 3.730950 6 7 8 9 10 6 H 0.000000 7 C 2.758100 0.000000 8 H 3.174245 1.091868 0.000000 9 C 2.142848 3.877878 4.274209 0.000000 10 H 2.558549 4.274209 4.887140 1.091868 0.000000 11 C 3.519191 1.333520 2.093178 4.884523 5.067400 12 C 3.226933 4.884523 5.067400 1.333520 2.093178 13 H 4.335594 2.118949 2.436602 5.855478 6.104313 14 H 3.738674 2.118142 3.076373 4.989072 4.933193 15 H 3.544100 4.989072 4.933193 2.118142 3.076373 16 H 4.140068 5.855478 6.104313 2.118949 2.436602 11 12 13 14 15 11 C 0.000000 12 C 6.019612 0.000000 13 H 1.086847 6.942206 0.000000 14 H 1.088507 6.228275 1.849606 0.000000 15 H 6.228275 1.088507 7.049464 6.611867 0.000000 16 H 6.942206 1.086847 7.906655 7.049464 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560300 0.212145 0.490102 2 6 0 0.560300 -0.212145 -0.490102 3 1 0 -0.243598 -0.053228 1.509237 4 1 0 -0.673513 1.304075 0.470028 5 1 0 0.673513 -1.304075 -0.470028 6 1 0 0.243598 0.053228 -1.509237 7 6 0 -1.879457 -0.441046 0.180569 8 1 0 -1.890330 -1.531933 0.225539 9 6 0 1.879457 0.441046 -0.180569 10 1 0 1.890330 1.531933 -0.225539 11 6 0 -2.999176 0.203169 -0.150326 12 6 0 2.999176 -0.203169 0.150326 13 1 0 -3.922396 -0.326548 -0.370099 14 1 0 -3.036872 1.289387 -0.209964 15 1 0 3.036872 -1.289387 0.209964 16 1 0 3.922396 0.326548 0.370099 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772857 1.3347684 1.3143444 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859044234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690238797 A.U. after 11 cycles Convg = 0.4111D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D+01 2.78D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D+00 2.42D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-01 1.52D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.43D-03 1.22D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.73D-05 1.76D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.40D-07 1.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-09 1.41D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D-11 1.17D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-13 1.51D-07. Inverted reduced A of dimension 27 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 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.83D-02 5.01D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.05D-03 1.17D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.16D-05 2.76D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.66D-07 1.28D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.90D-09 9.70D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.56D-11 1.46D-06. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.78D-13 1.04D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.77D-15 5.31D-09. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 59.21 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17815 -11.17795 -11.17249 -11.17227 -11.16451 Alpha occ. eigenvalues -- -11.16451 -1.09650 -1.04904 -0.97259 -0.86454 Alpha occ. eigenvalues -- -0.75864 -0.74913 -0.65316 -0.63455 -0.61037 Alpha occ. eigenvalues -- -0.56329 -0.56226 -0.52749 -0.49478 -0.47791 Alpha occ. eigenvalues -- -0.46616 -0.36866 -0.35087 Alpha virt. eigenvalues -- 0.18001 0.18952 0.28106 0.28152 0.29985 Alpha virt. eigenvalues -- 0.31888 0.32837 0.33612 0.36941 0.37012 Alpha virt. eigenvalues -- 0.37216 0.38895 0.44186 0.51460 0.52518 Alpha virt. eigenvalues -- 0.59915 0.60083 0.86537 0.90417 0.92996 Alpha virt. eigenvalues -- 0.95161 0.98856 1.00250 1.01310 1.01995 Alpha virt. eigenvalues -- 1.09375 1.10352 1.11018 1.11367 1.12536 Alpha virt. eigenvalues -- 1.18550 1.21124 1.26752 1.29545 1.31878 Alpha virt. eigenvalues -- 1.35289 1.35545 1.37878 1.38295 1.41241 Alpha virt. eigenvalues -- 1.41633 1.44692 1.61613 1.65916 1.71083 Alpha virt. eigenvalues -- 1.75441 1.80528 1.97492 2.13806 2.21510 Alpha virt. eigenvalues -- 2.53073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461397 0.231708 0.381538 0.390793 -0.043093 -0.049706 2 C 0.231708 5.461397 -0.049706 -0.043093 0.390793 0.381538 3 H 0.381538 -0.049706 0.506349 -0.023168 -0.001198 0.003370 4 H 0.390793 -0.043093 -0.023168 0.503198 0.002746 -0.001198 5 H -0.043093 0.390793 -0.001198 0.002746 0.503198 -0.023168 6 H -0.049706 0.381538 0.003370 -0.001198 -0.023168 0.506349 7 C 0.270576 -0.078471 -0.046212 -0.049913 -0.000051 0.001034 8 H -0.040466 -0.000193 -0.000446 0.002215 0.001498 0.000205 9 C -0.078471 0.270576 0.001034 -0.000051 -0.049913 -0.046212 10 H -0.000193 -0.040466 0.000205 0.001498 0.002215 -0.000446 11 C -0.076456 0.000907 0.000583 0.001549 0.000148 0.000725 12 C 0.000907 -0.076456 0.000725 0.000148 0.001549 0.000583 13 H 0.002419 -0.000062 -0.000056 0.000059 0.000000 -0.000008 14 H -0.001418 0.000033 0.000053 0.002273 0.000003 0.000044 15 H 0.000033 -0.001418 0.000044 0.000003 0.002273 0.000053 16 H -0.000062 0.002419 -0.000008 0.000000 0.000059 -0.000056 7 8 9 10 11 12 1 C 0.270576 -0.040466 -0.078471 -0.000193 -0.076456 0.000907 2 C -0.078471 -0.000193 0.270576 -0.040466 0.000907 -0.076456 3 H -0.046212 -0.000446 0.001034 0.000205 0.000583 0.000725 4 H -0.049913 0.002215 -0.000051 0.001498 0.001549 0.000148 5 H -0.000051 0.001498 -0.049913 0.002215 0.000148 0.001549 6 H 0.001034 0.000205 -0.046212 -0.000446 0.000725 0.000583 7 C 5.264031 0.395719 0.004095 -0.000029 0.544995 -0.000048 8 H 0.395719 0.463286 -0.000029 0.000000 -0.040193 0.000002 9 C 0.004095 -0.000029 5.264031 0.395719 -0.000048 0.544995 10 H -0.000029 0.000000 0.395719 0.463286 0.000002 -0.040193 11 C 0.544995 -0.040193 -0.000048 0.000002 5.195865 0.000000 12 C -0.000048 0.000002 0.544995 -0.040193 0.000000 5.195865 13 H -0.049245 -0.001905 0.000000 0.000000 0.393484 0.000000 14 H -0.053512 0.002168 0.000000 0.000000 0.396747 0.000000 15 H 0.000000 0.000000 -0.053512 0.002168 0.000000 0.396747 16 H 0.000000 0.000000 -0.049245 -0.001905 0.000000 0.393484 13 14 15 16 1 C 0.002419 -0.001418 0.000033 -0.000062 2 C -0.000062 0.000033 -0.001418 0.002419 3 H -0.000056 0.000053 0.000044 -0.000008 4 H 0.000059 0.002273 0.000003 0.000000 5 H 0.000000 0.000003 0.002273 0.000059 6 H -0.000008 0.000044 0.000053 -0.000056 7 C -0.049245 -0.053512 0.000000 0.000000 8 H -0.001905 0.002168 0.000000 0.000000 9 C 0.000000 0.000000 -0.053512 -0.049245 10 H 0.000000 0.000000 0.002168 -0.001905 11 C 0.393484 0.396747 0.000000 0.000000 12 C 0.000000 0.000000 0.396747 0.393484 13 H 0.466945 -0.021277 0.000000 0.000000 14 H -0.021277 0.471721 0.000000 0.000000 15 H 0.000000 0.000000 0.471721 -0.021277 16 H 0.000000 0.000000 -0.021277 0.466945 Mulliken atomic charges: 1 1 C -0.449506 2 C -0.449506 3 H 0.226893 4 H 0.212940 5 H 0.212940 6 H 0.226893 7 C -0.202970 8 H 0.218138 9 C -0.202970 10 H 0.218138 11 C -0.418307 12 C -0.418307 13 H 0.209645 14 H 0.203166 15 H 0.203166 16 H 0.209645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009672 2 C -0.009672 7 C 0.015168 9 C 0.015168 11 C -0.005496 12 C -0.005496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.089149 2 C 0.089149 3 H -0.023876 4 H -0.023250 5 H -0.023250 6 H -0.023876 7 C 0.023558 8 H 0.009328 9 C 0.023558 10 H 0.009328 11 C -0.139952 12 C -0.139952 13 H 0.029288 14 H 0.035756 15 H 0.035756 16 H 0.029288 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042022 2 C 0.042022 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.032886 8 H 0.000000 9 C 0.032886 10 H 0.000000 11 C -0.074908 12 C -0.074908 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 928.3436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8014 YY= -36.3662 ZZ= -42.3364 XY= 0.0222 XZ= 1.5458 YZ= -0.4688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3666 YY= 2.8018 ZZ= -3.1684 XY= 0.0222 XZ= 1.5458 YZ= -0.4688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.6710 YYYY= -94.7332 ZZZZ= -85.0672 XXXY= 6.4313 XXXZ= 35.6019 YYYX= -1.9474 YYYZ= -1.1871 ZZZX= 0.7261 ZZZY= -1.0766 XXYY= -187.6490 XXZZ= -224.5727 YYZZ= -33.7250 XXYZ= -0.4613 YYXZ= 0.8100 ZZXY= -0.2304 N-N= 2.114859044234D+02 E-N=-9.608779594480D+02 KE= 2.309853329762D+02 Symmetry AG KE= 1.170181181454D+02 Symmetry AU KE= 1.139672148309D+02 Exact polarizability: 88.662 -10.351 55.866 11.769 -3.395 33.093 Approx polarizability: 63.407 -9.720 51.482 10.049 -3.869 29.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0004 0.0005 49.4430 63.8389 151.5622 Low frequencies --- 175.5592 182.1833 214.0045 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 AU AU AG Frequencies -- 151.5622 175.5592 195.1630 Red. masses -- 3.0829 3.0086 2.7557 Frc consts -- 0.0417 0.0546 0.0618 IR Inten -- 0.0490 0.0233 0.0000 Raman Activ -- 0.0000 0.0000 12.8132 Depolar (P) -- 0.0000 0.0000 0.7337 Depolar (U) -- 0.0000 0.0000 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.16 -0.05 0.15 0.10 0.07 -0.08 0.12 2 6 -0.02 -0.14 0.16 -0.05 0.15 0.10 -0.07 0.08 -0.12 3 1 -0.09 -0.24 0.16 -0.04 0.21 0.11 0.21 -0.23 0.03 4 1 0.07 -0.13 0.24 -0.13 0.14 0.04 0.07 -0.07 0.29 5 1 0.07 -0.13 0.24 -0.13 0.14 0.04 -0.07 0.07 -0.29 6 1 -0.09 -0.24 0.16 -0.04 0.21 0.11 -0.21 0.23 -0.03 7 6 -0.05 0.01 0.00 0.03 0.00 0.08 0.06 -0.03 0.13 8 1 -0.17 0.01 -0.01 0.12 0.01 0.23 -0.02 -0.02 0.26 9 6 -0.05 0.01 0.00 0.03 0.00 0.08 -0.06 0.03 -0.13 10 1 -0.17 0.01 -0.01 0.12 0.01 0.23 0.02 0.02 -0.26 11 6 0.06 0.13 -0.16 0.02 -0.15 -0.16 0.15 0.01 -0.10 12 6 0.06 0.13 -0.16 0.02 -0.15 -0.16 -0.15 -0.01 0.10 13 1 0.04 0.22 -0.29 0.09 -0.25 -0.20 0.14 0.05 -0.15 14 1 0.18 0.13 -0.16 -0.06 -0.16 -0.32 0.24 0.01 -0.24 15 1 0.18 0.13 -0.16 -0.06 -0.16 -0.32 -0.24 -0.01 0.24 16 1 0.04 0.22 -0.29 0.09 -0.25 -0.20 -0.14 -0.05 0.15 4 5 6 AU AG AG Frequencies -- 326.3138 401.6011 486.9912 Red. masses -- 1.8005 2.7887 2.0940 Frc consts -- 0.1130 0.2650 0.2926 IR Inten -- 0.0368 0.0000 0.0000 Raman Activ -- 0.0000 11.6286 7.0620 Depolar (P) -- 0.0000 0.3918 0.5874 Depolar (U) -- 0.0000 0.5630 0.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 0.06 0.09 -0.03 0.07 0.05 0.08 2 6 0.02 -0.04 -0.11 -0.06 -0.09 0.03 -0.07 -0.05 -0.08 3 1 0.10 0.06 -0.11 0.06 0.24 0.01 0.10 -0.15 0.02 4 1 0.02 -0.04 -0.18 0.04 0.08 -0.21 0.24 0.07 0.22 5 1 0.02 -0.04 -0.18 -0.04 -0.08 0.21 -0.24 -0.07 -0.22 6 1 0.10 0.06 -0.11 -0.06 -0.24 -0.01 -0.10 0.15 -0.02 7 6 -0.05 -0.01 0.13 0.18 0.00 -0.07 0.04 0.16 0.00 8 1 -0.17 0.00 0.45 0.30 -0.01 -0.28 0.16 0.15 -0.12 9 6 -0.05 -0.01 0.13 -0.18 0.00 0.07 -0.04 -0.16 0.00 10 1 -0.17 0.00 0.45 -0.30 0.01 0.28 -0.16 -0.15 0.12 11 6 0.03 0.04 -0.02 0.17 0.00 0.04 -0.07 -0.06 -0.03 12 6 0.03 0.04 -0.02 -0.17 0.00 -0.04 0.07 0.06 0.03 13 1 -0.05 0.09 0.15 0.19 0.01 -0.09 0.09 -0.30 -0.12 14 1 0.17 0.02 -0.33 0.14 0.01 0.27 -0.37 -0.07 0.04 15 1 0.17 0.02 -0.33 -0.14 -0.01 -0.27 0.37 0.07 -0.04 16 1 -0.05 0.09 0.15 -0.19 -0.01 0.09 -0.09 0.30 0.12 7 8 9 AU AG AU Frequencies -- 541.7226 737.3444 793.9589 Red. masses -- 2.1166 1.4382 1.3269 Frc consts -- 0.3660 0.4607 0.4928 IR Inten -- 3.1350 0.0000 30.2349 Raman Activ -- 0.0000 27.2745 0.0000 Depolar (P) -- 0.0000 0.6039 0.0000 Depolar (U) -- 0.0000 0.7530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.01 0.02 -0.03 -0.05 -0.03 0.02 0.03 2 6 0.12 -0.06 0.01 -0.02 0.03 0.05 -0.03 0.02 0.03 3 1 0.08 -0.25 -0.03 -0.09 -0.20 -0.06 -0.15 -0.15 0.02 4 1 0.30 -0.03 0.17 0.09 -0.02 0.11 -0.05 0.02 0.20 5 1 0.30 -0.03 0.17 -0.09 0.02 -0.11 -0.05 0.02 0.20 6 1 0.08 -0.25 -0.03 0.09 0.20 0.06 -0.15 -0.15 0.02 7 6 0.00 0.14 0.01 0.07 0.04 -0.09 0.03 -0.01 -0.10 8 1 -0.02 0.14 0.10 0.00 0.05 0.23 -0.02 0.00 0.21 9 6 0.00 0.14 0.01 -0.07 -0.04 0.09 0.03 -0.01 -0.10 10 1 -0.02 0.14 0.10 0.00 -0.05 -0.23 -0.02 0.00 0.21 11 6 -0.11 -0.04 -0.03 0.02 -0.01 0.02 0.01 0.00 0.02 12 6 -0.11 -0.04 -0.03 -0.02 0.01 -0.02 0.01 0.00 0.02 13 1 -0.01 -0.26 0.09 -0.06 -0.05 0.49 -0.12 0.04 0.48 14 1 -0.34 -0.06 -0.18 0.04 -0.03 -0.32 0.13 -0.02 -0.30 15 1 -0.34 -0.06 -0.18 -0.04 0.03 0.32 0.13 -0.02 -0.30 16 1 -0.01 -0.26 0.09 0.06 0.05 -0.49 -0.12 0.04 0.48 10 11 12 AU AU AG Frequencies -- 900.7211 991.7072 1049.6618 Red. masses -- 1.2494 2.7332 1.9735 Frc consts -- 0.5972 1.5837 1.2811 IR Inten -- 5.5766 0.1501 0.0000 Raman Activ -- 0.0000 0.0000 11.5433 Depolar (P) -- 0.0000 0.0000 0.2420 Depolar (U) -- 0.0000 0.0000 0.3896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.06 0.17 0.11 0.04 -0.08 -0.12 -0.10 2 6 -0.05 0.04 -0.06 0.17 0.11 0.04 0.08 0.12 0.10 3 1 0.14 -0.41 -0.23 0.26 0.01 -0.01 -0.13 -0.03 -0.05 4 1 -0.04 0.04 0.45 0.10 0.10 0.19 -0.19 -0.13 -0.12 5 1 -0.04 0.04 0.45 0.10 0.10 0.19 0.19 0.13 0.12 6 1 0.14 -0.41 -0.23 0.26 0.01 -0.01 0.13 0.03 0.05 7 6 0.00 0.00 0.05 -0.09 -0.12 -0.02 0.03 0.07 0.06 8 1 0.09 0.00 -0.01 -0.04 -0.13 -0.01 -0.14 0.07 -0.02 9 6 0.00 0.00 0.05 -0.09 -0.12 -0.02 -0.03 -0.07 -0.06 10 1 0.09 0.00 -0.01 -0.04 -0.13 -0.01 0.14 -0.07 0.02 11 6 0.03 -0.01 0.00 -0.10 -0.01 -0.03 0.06 0.04 0.02 12 6 0.03 -0.01 0.00 -0.10 -0.01 -0.03 -0.06 -0.04 -0.02 13 1 0.04 0.02 -0.13 -0.30 0.35 -0.07 0.32 -0.34 -0.13 14 1 0.06 -0.01 0.08 0.25 0.01 0.04 -0.33 0.02 0.01 15 1 0.06 -0.01 0.08 0.25 0.01 0.04 0.33 -0.02 -0.01 16 1 0.04 0.02 -0.13 -0.30 0.35 -0.07 -0.32 0.34 0.13 13 14 15 AG AG AG Frequencies -- 1063.8328 1122.3775 1150.0849 Red. masses -- 2.9604 1.5667 1.2468 Frc consts -- 1.9740 1.1628 0.9717 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 15.9839 7.7227 2.8474 Depolar (P) -- 0.5575 0.2832 0.7258 Depolar (U) -- 0.7159 0.4414 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.10 -0.11 -0.01 -0.02 0.14 0.00 0.00 0.02 2 6 -0.25 0.10 0.11 0.01 0.02 -0.14 0.00 0.00 -0.02 3 1 0.39 0.16 -0.09 0.12 0.31 0.18 0.01 0.04 0.03 4 1 0.17 -0.11 -0.32 -0.24 -0.05 -0.17 -0.03 0.00 -0.01 5 1 -0.17 0.11 0.32 0.24 0.05 0.17 0.03 0.00 0.01 6 1 -0.39 -0.16 0.09 -0.12 -0.31 -0.18 -0.01 -0.04 -0.03 7 6 -0.03 -0.04 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.02 8 1 -0.20 -0.05 -0.10 -0.17 -0.01 -0.13 0.03 -0.01 -0.22 9 6 0.03 0.04 0.01 -0.01 0.01 0.04 0.00 0.00 0.02 10 1 0.20 0.05 0.10 0.17 0.01 0.13 -0.03 0.01 0.22 11 6 -0.05 0.02 -0.02 0.02 0.03 -0.02 -0.03 0.01 0.10 12 6 0.05 -0.02 0.02 -0.02 -0.03 0.02 0.03 -0.01 -0.10 13 1 -0.03 -0.02 -0.03 0.02 -0.14 0.35 0.09 -0.03 -0.29 14 1 -0.13 0.02 -0.01 -0.21 0.02 -0.10 0.13 -0.02 -0.57 15 1 0.13 -0.02 0.01 0.21 -0.02 0.10 -0.13 0.02 0.57 16 1 0.03 0.02 0.03 -0.02 0.14 -0.35 -0.09 0.03 0.29 16 17 18 AU AU AG Frequencies -- 1150.3641 1190.9688 1204.2166 Red. masses -- 1.2478 1.1592 1.3190 Frc consts -- 0.9729 0.9687 1.1270 IR Inten -- 151.8391 2.9763 0.0000 Raman Activ -- 0.0000 0.0000 16.2160 Depolar (P) -- 0.0000 0.0000 0.6569 Depolar (U) -- 0.0000 0.0000 0.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.04 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.04 3 1 0.00 0.01 0.01 0.18 0.05 -0.04 -0.01 -0.05 -0.05 4 1 -0.01 0.00 0.00 -0.16 -0.01 0.06 0.01 0.00 0.06 5 1 -0.01 0.00 0.00 -0.16 -0.01 0.06 -0.01 0.00 -0.06 6 1 0.00 0.01 0.01 0.18 0.05 -0.04 0.01 0.05 0.05 7 6 0.00 0.00 -0.01 -0.02 -0.03 0.05 -0.02 0.01 0.10 8 1 0.04 -0.01 -0.19 -0.07 -0.05 -0.48 0.18 -0.02 -0.55 9 6 0.00 0.00 -0.01 -0.02 -0.03 0.05 0.02 -0.01 -0.10 10 1 0.04 -0.01 -0.19 -0.07 -0.05 -0.48 -0.18 0.02 0.55 11 6 -0.03 0.01 0.10 0.03 0.03 -0.03 0.01 -0.01 -0.05 12 6 -0.03 0.01 0.10 0.03 0.03 -0.03 -0.01 0.01 0.05 13 1 0.10 -0.03 -0.34 0.02 -0.13 0.35 -0.09 0.03 0.33 14 1 0.13 -0.02 -0.55 -0.15 0.01 -0.17 0.06 -0.01 -0.11 15 1 0.13 -0.02 -0.55 -0.15 0.01 -0.17 -0.06 0.01 0.11 16 1 0.10 -0.03 -0.34 0.02 -0.13 0.35 0.09 -0.03 -0.33 19 20 21 AU AG AU Frequencies -- 1208.5292 1318.8940 1395.6131 Red. masses -- 1.2501 1.8730 1.2921 Frc consts -- 1.0757 1.9196 1.4827 IR Inten -- 11.0304 0.0000 1.1951 Raman Activ -- 0.0000 5.5594 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.13 -0.03 -0.02 -0.05 0.03 2 6 -0.03 -0.02 -0.01 -0.01 -0.13 0.03 -0.02 -0.05 0.03 3 1 -0.14 -0.01 0.03 0.03 -0.16 -0.11 0.46 0.11 -0.08 4 1 0.22 0.00 -0.09 0.15 0.15 0.25 -0.43 -0.10 -0.01 5 1 0.22 0.00 -0.09 -0.15 -0.15 -0.25 -0.43 -0.10 -0.01 6 1 -0.14 -0.01 0.03 -0.03 0.16 0.11 0.46 0.11 -0.08 7 6 0.01 0.05 0.05 -0.06 -0.11 -0.01 0.06 0.05 -0.02 8 1 0.37 0.04 -0.27 -0.30 -0.11 -0.07 0.09 0.06 0.08 9 6 0.01 0.05 0.05 0.06 0.11 0.01 0.06 0.05 -0.02 10 1 0.37 0.04 -0.27 0.30 0.11 0.07 0.09 0.06 0.08 11 6 -0.02 -0.05 -0.03 0.06 0.05 0.01 -0.04 -0.02 -0.01 12 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.01 -0.04 -0.02 -0.01 13 1 -0.21 0.22 0.14 0.22 -0.26 0.06 -0.14 0.15 -0.02 14 1 0.30 -0.03 -0.02 -0.28 0.03 -0.07 0.08 0.00 0.01 15 1 0.30 -0.03 -0.02 0.28 -0.03 0.07 0.08 0.00 0.01 16 1 -0.21 0.22 0.14 -0.22 0.26 -0.06 -0.14 0.15 -0.02 22 23 24 AG AU AU Frequencies -- 1451.7714 1457.0859 1468.5741 Red. masses -- 1.2321 1.2890 1.3054 Frc consts -- 1.5300 1.6124 1.6587 IR Inten -- 0.0000 1.2514 0.2196 Raman Activ -- 106.8095 0.0000 0.0000 Depolar (P) -- 0.5025 0.0000 0.0000 Depolar (U) -- 0.6689 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.07 0.00 0.04 0.04 -0.01 -0.02 2 6 0.01 -0.01 0.02 -0.07 0.00 0.04 0.04 -0.01 -0.02 3 1 0.30 -0.02 -0.13 0.39 0.01 -0.10 -0.26 -0.04 0.07 4 1 -0.30 -0.01 0.13 0.40 0.05 -0.13 -0.26 -0.05 0.06 5 1 0.30 0.01 -0.13 0.40 0.05 -0.13 -0.26 -0.05 0.06 6 1 -0.30 0.02 0.13 0.39 0.01 -0.10 -0.26 -0.04 0.07 7 6 0.04 -0.05 0.00 -0.01 -0.05 -0.03 0.03 -0.06 0.03 8 1 0.42 -0.05 0.14 0.30 -0.05 0.11 0.47 -0.06 0.11 9 6 -0.04 0.05 0.00 -0.01 -0.05 -0.03 0.03 -0.06 0.03 10 1 -0.42 0.05 -0.14 0.30 -0.05 0.11 0.47 -0.06 0.11 11 6 -0.04 0.06 -0.01 0.00 0.05 0.00 -0.04 0.07 -0.02 12 6 0.04 -0.06 0.01 0.00 0.05 0.00 -0.04 0.07 -0.02 13 1 -0.05 0.06 -0.02 0.04 -0.06 0.04 -0.04 0.06 -0.03 14 1 -0.26 0.06 -0.07 -0.16 0.04 -0.07 -0.30 0.07 -0.07 15 1 0.26 -0.06 0.07 -0.16 0.04 -0.07 -0.30 0.07 -0.07 16 1 0.05 -0.06 0.02 0.04 -0.06 0.04 -0.04 0.06 -0.03 25 26 27 AG AG AG Frequencies -- 1483.6041 1527.7383 1619.0539 Red. masses -- 1.1914 1.3068 1.2311 Frc consts -- 1.5451 1.7970 1.9014 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 6.3071 10.3606 42.9290 Depolar (P) -- 0.4043 0.5697 0.4236 Depolar (U) -- 0.5758 0.7259 0.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.11 -0.03 0.02 0.03 -0.01 -0.01 2 6 0.02 -0.03 0.03 0.11 0.03 -0.02 -0.03 0.01 0.01 3 1 0.39 -0.02 -0.17 0.44 -0.02 -0.15 0.04 0.13 0.03 4 1 -0.33 0.01 0.16 0.45 0.02 -0.21 -0.12 -0.01 0.13 5 1 0.33 -0.01 -0.16 -0.45 -0.02 0.21 0.12 0.01 -0.13 6 1 -0.39 0.02 0.17 -0.44 0.02 0.15 -0.04 -0.13 -0.03 7 6 0.01 0.06 -0.01 -0.02 0.00 -0.02 -0.09 0.02 -0.03 8 1 -0.35 0.06 -0.07 0.07 0.00 0.01 0.26 0.02 0.07 9 6 -0.01 -0.06 0.01 0.02 0.00 0.02 0.09 -0.02 0.03 10 1 0.35 -0.06 0.07 -0.07 0.00 -0.01 -0.26 -0.02 -0.07 11 6 0.00 -0.05 0.00 0.01 0.01 0.00 0.00 0.02 0.00 12 6 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.04 0.04 -0.01 0.05 -0.07 0.04 0.23 -0.40 0.08 14 1 0.18 -0.04 0.05 0.05 0.00 -0.01 0.37 0.03 0.10 15 1 -0.18 0.04 -0.05 -0.05 0.00 0.01 -0.37 -0.03 -0.10 16 1 0.04 -0.04 0.01 -0.05 0.07 -0.04 -0.23 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1623.4977 1660.0180 1669.4443 Red. masses -- 1.2230 1.0905 1.0983 Frc consts -- 1.8992 1.7704 1.8034 IR Inten -- 1.6191 0.0000 12.5632 Raman Activ -- 0.0000 24.7716 0.0000 Depolar (P) -- 0.0000 0.7412 0.0000 Depolar (U) -- 0.0000 0.8514 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 6 -0.03 0.01 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 3 1 -0.02 -0.09 -0.03 0.02 0.48 0.10 0.00 0.48 0.10 4 1 0.12 0.02 -0.08 0.20 0.01 0.45 0.16 0.01 0.46 5 1 0.12 0.02 -0.08 -0.20 -0.01 -0.45 0.16 0.01 0.46 6 1 -0.02 -0.09 -0.03 -0.02 -0.48 -0.10 0.00 0.48 0.10 7 6 0.09 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.27 -0.02 -0.07 -0.04 0.00 0.00 -0.02 0.00 0.01 9 6 0.09 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.27 -0.02 -0.07 0.04 0.00 0.00 -0.02 0.00 0.01 11 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.23 0.41 -0.08 -0.04 0.08 -0.02 -0.03 0.05 -0.01 14 1 -0.38 -0.03 -0.10 -0.07 -0.01 -0.01 -0.06 0.00 -0.01 15 1 -0.38 -0.03 -0.10 0.07 0.01 0.01 -0.06 0.00 -0.01 16 1 -0.23 0.41 -0.08 0.04 -0.08 0.02 -0.03 0.05 -0.01 31 32 33 AG AU AG Frequencies -- 1803.5902 1806.9566 3070.1449 Red. masses -- 2.9849 3.0384 1.0642 Frc consts -- 5.7209 5.8450 5.9099 IR Inten -- 0.0000 17.3339 0.0000 Raman Activ -- 46.0220 0.0000 171.6461 Depolar (P) -- 0.1430 0.0000 0.2221 Depolar (U) -- 0.2503 0.0000 0.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.01 -0.05 2 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.01 0.05 3 1 0.10 0.03 -0.01 -0.06 -0.04 -0.01 0.19 -0.17 0.61 4 1 -0.10 -0.02 -0.01 0.13 0.02 0.00 -0.03 0.24 -0.02 5 1 0.10 0.02 0.01 0.13 0.02 0.00 0.03 -0.24 0.02 6 1 -0.10 -0.03 0.01 -0.06 -0.04 -0.01 -0.19 0.17 -0.61 7 6 -0.20 0.07 -0.06 0.20 -0.07 0.06 0.00 0.00 0.00 8 1 0.26 0.10 0.07 -0.28 -0.10 -0.07 0.00 0.03 0.00 9 6 0.20 -0.07 0.06 0.20 -0.07 0.06 0.00 0.00 0.00 10 1 -0.26 -0.10 -0.07 -0.28 -0.10 -0.07 0.00 -0.03 0.00 11 6 0.18 -0.09 0.05 -0.18 0.09 -0.05 0.00 0.00 0.00 12 6 -0.18 0.09 -0.05 -0.18 0.09 -0.05 0.00 0.00 0.00 13 1 -0.04 0.36 -0.02 0.03 -0.35 0.02 0.00 0.00 0.00 14 1 -0.37 -0.14 -0.09 0.37 0.14 0.09 0.00 -0.01 0.00 15 1 0.37 0.14 0.09 0.37 0.14 0.09 0.00 0.01 0.00 16 1 0.04 -0.36 0.02 0.03 -0.35 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3079.9774 3094.3311 3117.4837 Red. masses -- 1.0604 1.0936 1.1008 Frc consts -- 5.9265 6.1693 6.3032 IR Inten -- 52.2570 0.0000 23.0434 Raman Activ -- 0.0000 108.6968 0.0000 Depolar (P) -- 0.0000 0.6014 0.0000 Depolar (U) -- 0.0000 0.7511 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.05 0.03 2 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.05 0.03 3 1 0.17 -0.16 0.55 -0.07 0.04 -0.21 -0.10 0.08 -0.34 4 1 -0.04 0.38 -0.02 -0.07 0.66 -0.02 -0.06 0.57 -0.01 5 1 -0.04 0.38 -0.02 0.07 -0.66 0.02 -0.06 0.57 -0.01 6 1 0.17 -0.16 0.55 0.07 -0.04 0.21 -0.10 0.08 -0.34 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.18 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 -0.18 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.01 14 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 16 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3162.0589 3164.2787 3181.2350 Red. masses -- 1.0832 1.0835 1.0696 Frc consts -- 6.3811 6.3918 6.3775 IR Inten -- 0.0000 47.8457 13.1720 Raman Activ -- 74.5597 0.0000 0.0000 Depolar (P) -- 0.5724 0.0000 0.0000 Depolar (U) -- 0.7280 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.02 0.01 -0.05 -0.03 0.02 -0.08 0.01 0.00 0.02 4 1 0.00 0.06 0.00 -0.02 0.16 0.00 0.00 -0.01 0.00 5 1 0.00 -0.06 0.00 -0.02 0.16 0.00 0.00 -0.01 0.00 6 1 0.02 -0.01 0.05 -0.03 0.02 -0.08 0.01 0.00 0.02 7 6 0.00 -0.06 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 8 1 0.00 0.66 -0.03 0.01 0.64 -0.03 0.00 -0.19 0.01 9 6 0.00 0.06 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 10 1 0.00 -0.66 0.03 0.01 0.64 -0.03 0.00 -0.19 0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 13 1 -0.17 -0.10 -0.04 -0.17 -0.10 -0.04 -0.32 -0.19 -0.08 14 1 0.00 0.10 0.00 0.00 0.10 0.00 -0.01 0.56 -0.03 15 1 0.00 -0.10 0.00 0.00 0.10 0.00 -0.01 0.56 -0.03 16 1 0.17 0.10 0.04 -0.17 -0.10 -0.04 -0.32 -0.19 -0.08 40 41 42 AG AG AU Frequencies -- 3181.4921 3252.3710 3252.4148 Red. masses -- 1.0696 1.1141 1.1141 Frc consts -- 6.3786 6.9431 6.9436 IR Inten -- 0.0000 0.0000 44.5369 Raman Activ -- 238.6772 169.0793 0.0000 Depolar (P) -- 0.1198 0.5908 0.0000 Depolar (U) -- 0.2139 0.7427 0.0000 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 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.19 -0.01 0.00 0.11 -0.01 0.00 -0.11 0.01 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.19 0.01 0.00 -0.11 0.01 0.00 -0.11 0.01 11 6 -0.03 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 12 6 0.03 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 13 1 0.32 0.19 0.08 0.48 0.27 0.11 -0.48 -0.27 -0.11 14 1 0.01 -0.56 0.03 -0.02 0.41 -0.02 0.02 -0.41 0.02 15 1 -0.01 0.56 -0.03 0.02 -0.41 0.02 0.02 -0.41 0.02 16 1 -0.32 -0.19 -0.08 -0.48 -0.27 -0.11 -0.48 -0.27 -0.11 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874831352.100681373.11136 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01145 Z -0.00550 -0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27729 1.33477 1.31434 Zero-point vibrational energy 398860.7 (Joules/Mol) 95.33001 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.06 252.59 280.80 469.49 577.81 (Kelvin) 700.67 779.42 1060.87 1142.33 1295.94 1426.84 1510.23 1530.62 1614.85 1654.71 1655.12 1713.54 1732.60 1738.80 1897.59 2007.97 2088.77 2096.42 2112.95 2134.57 2198.07 2329.45 2335.85 2388.39 2401.95 2594.96 2599.80 4417.25 4431.39 4452.05 4485.36 4549.49 4552.69 4577.08 4577.45 4679.43 4679.49 Zero-point correction= 0.151918 (Hartree/Particle) Thermal correction to Energy= 0.158187 Thermal correction to Enthalpy= 0.159131 Thermal correction to Gibbs Free Energy= 0.122103 Sum of electronic and zero-point Energies= -231.538321 Sum of electronic and thermal Energies= -231.532052 Sum of electronic and thermal Enthalpies= -231.531108 Sum of electronic and thermal Free Energies= -231.568135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.264 22.289 77.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 97.486 16.328 11.978 Vibration 1 0.619 1.901 2.653 Vibration 2 0.628 1.872 2.375 Vibration 3 0.636 1.847 2.178 Vibration 4 0.710 1.623 1.278 Vibration 5 0.767 1.467 0.957 Vibration 6 0.843 1.279 0.691 Vibration 7 0.897 1.158 0.562 Q Log10(Q) Ln(Q) Total Bot 0.686201D-56 -56.163548 -129.321349 Total V=0 0.517306D+14 13.713747 31.577070 Vib (Bot) 0.144555D-68 -68.839966 -158.509880 Vib (Bot) 1 0.133725D+01 0.126214 0.290618 Vib (Bot) 2 0.114580D+01 0.059107 0.136100 Vib (Bot) 3 0.102355D+01 0.010111 0.023282 Vib (Bot) 4 0.573889D+00 -0.241172 -0.555318 Vib (Bot) 5 0.443294D+00 -0.353308 -0.813523 Vib (Bot) 6 0.341363D+00 -0.466784 -1.074809 Vib (Bot) 7 0.291988D+00 -0.534634 -1.231041 Vib (V=0) 0.108976D+02 1.037330 2.388540 Vib (V=0) 1 0.192767D+01 0.285033 0.656313 Vib (V=0) 2 0.175014D+01 0.243073 0.559696 Vib (V=0) 3 0.163915D+01 0.214619 0.494178 Vib (V=0) 4 0.126115D+01 0.100767 0.232024 Vib (V=0) 5 0.116821D+01 0.067522 0.155476 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.107901D+01 0.033027 0.076048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003560604 0.010541470 0.012781612 2 6 -0.003560604 -0.010541470 -0.012781612 3 1 -0.002786561 0.001218204 -0.008227282 4 1 0.001150459 -0.008413165 -0.000829890 5 1 -0.001150459 0.008413165 0.000829890 6 1 0.002786561 -0.001218204 0.008227282 7 6 -0.019909698 -0.002470021 -0.007320231 8 1 0.000355735 0.010406902 -0.000116526 9 6 0.019909698 0.002470021 0.007320231 10 1 -0.000355735 -0.010406902 0.000116526 11 6 0.011182634 -0.004567920 0.003303167 12 6 -0.011182634 0.004567920 -0.003303167 13 1 0.008828792 0.004688146 0.002175326 14 1 0.000362257 -0.010126157 0.000460955 15 1 -0.000362257 0.010126157 -0.000460955 16 1 -0.008828792 -0.004688146 -0.002175326 ------------------------------------------------------------------- Cartesian Forces: Max 0.019909698 RMS 0.007543752 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 --- 0.00258 0.00340 0.00372 0.00721 0.01584 Eigenvalues --- 0.01900 0.02073 0.03717 0.03782 0.04492 Eigenvalues --- 0.05978 0.06331 0.07587 0.07624 0.08077 Eigenvalues --- 0.09237 0.09940 0.11363 0.11728 0.13963 Eigenvalues --- 0.16281 0.16823 0.18038 0.20661 0.21310 Eigenvalues --- 0.24320 0.27167 0.29066 0.34440 0.46112 Eigenvalues --- 0.54182 0.60132 0.61414 0.73640 0.77115 Eigenvalues --- 0.84680 0.85378 0.87387 1.00648 1.02911 Eigenvalues --- 1.55287 1.55358 Angle between quadratic step and forces= 64.81 degrees. ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.732012 0.000328 -0.731744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05881 0.00356 0.00000 0.01738 0.01750 -1.04131 Y1 0.40090 0.01054 0.00000 0.00355 0.00348 0.40438 Z1 0.92616 0.01278 0.00000 0.02417 0.02434 0.95050 X2 1.05881 -0.00356 0.00000 -0.01738 -0.01750 1.04131 Y2 -0.40090 -0.01054 0.00000 -0.00355 -0.00348 -0.40438 Z2 -0.92616 -0.01278 0.00000 -0.02417 -0.02434 -0.95050 X3 -0.46033 -0.00279 0.00000 0.02491 0.02564 -0.43470 Y3 -0.10059 0.00122 0.00000 -0.02219 -0.02169 -0.12227 Z3 2.85204 -0.00823 0.00000 -0.01460 -0.01446 2.83758 X4 -1.27276 0.00115 0.00000 0.02550 0.02507 -1.24769 Y4 2.46434 -0.00841 0.00000 -0.02160 -0.02174 2.44260 Z4 0.88822 -0.00083 0.00000 0.02135 0.02111 0.90934 X5 1.27276 -0.00115 0.00000 -0.02550 -0.02507 1.24769 Y5 -2.46434 0.00841 0.00000 0.02160 0.02174 -2.44260 Z5 -0.88822 0.00083 0.00000 -0.02135 -0.02111 -0.90934 X6 0.46033 0.00279 0.00000 -0.02491 -0.02564 0.43470 Y6 0.10059 -0.00122 0.00000 0.02219 0.02169 0.12227 Z6 -2.85204 0.00823 0.00000 0.01460 0.01446 -2.83758 X7 -3.55166 -0.01991 0.00000 0.01402 0.01433 -3.53732 Y7 -0.83346 -0.00247 0.00000 -0.00284 -0.00371 -0.83717 Z7 0.34123 -0.00732 0.00000 0.00943 0.01047 0.35170 X8 -3.57221 0.00036 0.00000 0.02069 0.02157 -3.55063 Y8 -2.89493 0.01041 0.00000 0.02720 0.02635 -2.86859 Z8 0.42621 -0.00012 0.00000 0.02709 0.02858 0.45479 X9 3.55166 0.01991 0.00000 -0.01402 -0.01433 3.53732 Y9 0.83346 0.00247 0.00000 0.00284 0.00371 0.83717 Z9 -0.34123 0.00732 0.00000 -0.00943 -0.01047 -0.35170 X10 3.57221 -0.00036 0.00000 -0.02069 -0.02157 3.55063 Y10 2.89493 -0.01041 0.00000 -0.02720 -0.02635 2.86859 Z10 -0.42621 0.00012 0.00000 -0.02709 -0.02858 -0.45479 X11 -5.66762 0.01118 0.00000 0.05719 0.05702 -5.61060 Y11 0.38393 -0.00457 0.00000 -0.00750 -0.00907 0.37487 Z11 -0.28407 0.00330 0.00000 -0.00661 -0.00533 -0.28940 X12 5.66762 -0.01118 0.00000 -0.05719 -0.05702 5.61060 Y12 -0.38393 0.00457 0.00000 0.00750 0.00907 -0.37487 Z12 0.28407 -0.00330 0.00000 0.00661 0.00533 0.28940 X13 -7.41225 0.00883 0.00000 0.07781 0.07780 -7.33445 Y13 -0.61709 0.00469 0.00000 0.01431 0.01219 -0.60490 Z13 -0.69939 0.00218 0.00000 -0.01497 -0.01305 -0.71244 X14 -5.73886 0.00036 0.00000 0.06591 0.06516 -5.67369 Y14 2.43659 -0.01013 0.00000 -0.03505 -0.03666 2.39993 Z14 -0.39677 0.00046 0.00000 -0.01611 -0.01525 -0.41203 X15 5.73886 -0.00036 0.00000 -0.06591 -0.06516 5.67369 Y15 -2.43659 0.01013 0.00000 0.03505 0.03666 -2.39993 Z15 0.39677 -0.00046 0.00000 0.01611 0.01525 0.41203 X16 7.41225 -0.00883 0.00000 -0.07781 -0.07780 7.33445 Y16 0.61709 -0.00469 0.00000 -0.01431 -0.01219 0.60490 Z16 0.69939 -0.00218 0.00000 0.01497 0.01305 0.71244 Item Value Threshold Converged? Maximum Force 0.019910 0.000450 NO RMS Force 0.007544 0.000300 NO Maximum Displacement 0.077801 0.001800 NO RMS Displacement 0.030039 0.001200 NO Predicted change in Energy=-2.316644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RHF|3-21G|C6H10|KEN10|02-Nov-2012|0||# freq hf/ 3-21g geom=connectivity||1,5 pentadiene anti2||0,1|C,-0.5603,0.212145, 0.490102|C,0.5603,-0.212145,-0.490102|H,-0.243598,-0.053228,1.509237|H ,-0.673513,1.304075,0.470028|H,0.673513,-1.304075,-0.470028|H,0.243598 ,0.053228,-1.509237|C,-1.879457,-0.441046,0.180569|H,-1.89033,-1.53193 3,0.225539|C,1.879457,0.441046,-0.180569|H,1.89033,1.531933,-0.225539| C,-2.999176,0.203169,-0.150326|C,2.999176,-0.203169,0.150326|H,-3.9223 96,-0.326548,-0.370099|H,-3.036872,1.289387,-0.209964|H,3.036872,-1.28 9387,0.209964|H,3.922396,0.326548,0.370099||Version=EM64W-G09RevC.01|S tate=1-AG|HF=-231.6902388|RMSD=4.111e-009|RMSF=7.544e-003|ZeroPoint=0. 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34,-0.00137537,-0.00126897,-0.00347666,0.00180742,0.01459398,0.0000436 3,-0.00009234,-0.00016257,-0.00001086,0.00010650,-0.00001459,0.0001517 0,-0.00000746,-0.00006400,0.00231338,0.00081215,0.00006919,-0.00036974 ,0.00060101,0.00060670,-0.00000359,-0.00005340,0.00000106,-0.00900889, -0.00549880,0.00436361,0.00261793,-0.00032838,-0.00883975,-0.00020860, -0.00018322,-0.00012177,-0.05065739,-0.02498664,-0.06219187,-0.0000443 8,0.00002151,-0.00010997,-0.00000853,0.00001673,0.00006791,0.00119507, 0.00133940,0.00450442,0.05991326,0.02782089,0.04856661||-0.00356060,-0 .01054147,-0.01278161,0.00356060,0.01054147,0.01278161,0.00278656,-0.0 0121820,0.00822728,-0.00115046,0.00841317,0.00082989,0.00115046,-0.008 41317,-0.00082989,-0.00278656,0.00121820,-0.00822728,0.01990970,0.0024 7002,0.00732023,-0.00035574,-0.01040690,0.00011653,-0.01990970,-0.0024 7002,-0.00732023,0.00035574,0.01040690,-0.00011653,-0.01118263,0.00456 792,-0.00330317,0.01118263,-0.00456792,0.00330317,-0.00882879,-0.00468 815,-0.00217533,-0.00036226,0.01012616,-0.00046095,0.00036226,-0.01012 616,0.00046095,0.00882879,0.00468815,0.00217533|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 12:48:39 2012.