Entering Link 1 = C:\G09W\l1.exe PID= 2524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 19-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\anti15diene2freq.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5603 -0.21214 0.4901 H -0.2436 0.05323 1.50924 H -0.67351 -1.30407 0.47003 C 0.5603 0.21214 -0.4901 H 0.67351 1.30407 -0.47003 H 0.2436 -0.05323 -1.50924 C -1.87946 0.44105 0.18057 C -2.99918 -0.20317 -0.15032 H -1.89033 1.53193 0.22553 H -3.9224 0.32655 -0.3701 H -3.03687 -1.28939 -0.20996 C 1.87946 -0.44105 -0.18057 C 2.99918 0.20317 0.15032 H 1.89033 -1.53193 -0.22553 H 3.9224 -0.32655 0.3701 H 3.03687 1.28939 0.20996 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 -0.560299 -0.212144 0.490101 2 1 0 -0.243598 0.053231 1.509237 3 1 0 -0.673514 -1.304074 0.470030 4 6 0 0.560299 0.212144 -0.490101 5 1 0 0.673514 1.304074 -0.470030 6 1 0 0.243598 -0.053231 -1.509237 7 6 0 -1.879457 0.441046 0.180568 8 6 0 -2.999176 -0.203169 -0.150325 9 1 0 -1.890329 1.531934 0.225535 10 1 0 -3.922396 0.326547 -0.370098 11 1 0 -3.036872 -1.289388 -0.209959 12 6 0 1.879457 -0.441046 -0.180568 13 6 0 2.999176 0.203169 0.150325 14 1 0 1.890329 -1.531934 -0.225535 15 1 0 3.922396 -0.326547 0.370098 16 1 0 3.036872 1.289388 0.209959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.097967 1.762684 0.000000 4 C 1.548082 2.160753 2.177858 0.000000 5 H 2.177858 2.514598 3.082310 1.097967 0.000000 6 H 2.160753 3.059391 2.514598 1.099709 1.762684 7 C 1.504209 2.142847 2.140919 2.540591 2.772319 8 C 2.521576 3.226933 2.646798 3.599694 3.982793 9 H 2.209249 2.558550 3.095700 2.873945 2.666275 10 H 3.511954 4.140067 3.730949 4.485760 4.699779 11 H 2.789973 3.544099 2.459282 3.908033 4.534385 12 C 2.540591 2.758099 2.772319 1.504209 2.140919 13 C 3.599694 3.519191 3.982793 2.521576 2.646798 14 H 2.873945 3.174244 2.666275 2.209249 3.095700 15 H 4.485760 4.335593 4.699779 3.511954 3.730949 16 H 3.908033 3.738675 4.534385 2.789973 2.459282 6 7 8 9 10 6 H 0.000000 7 C 2.758099 0.000000 8 C 3.519191 1.333519 0.000000 9 H 3.174244 1.091868 2.093178 0.000000 10 H 4.335593 2.118948 1.086846 2.436602 0.000000 11 H 3.738675 2.118142 1.088508 3.076373 1.849606 12 C 2.142847 3.877878 4.884522 4.274208 5.855477 13 C 3.226933 4.884522 6.019612 5.067399 6.942205 14 H 2.558550 4.274208 5.067399 4.887139 6.104312 15 H 4.140067 5.855477 6.942205 6.104312 7.906654 16 H 3.544099 4.989072 6.228275 4.933192 7.049464 11 12 13 14 15 11 H 0.000000 12 C 4.989072 0.000000 13 C 6.228275 1.333519 0.000000 14 H 4.933192 1.091868 2.093178 0.000000 15 H 7.049464 2.118948 1.086846 2.436602 0.000000 16 H 6.611867 2.118142 1.088508 3.076373 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 -0.560299 -0.212144 0.490101 2 1 0 -0.243598 0.053231 1.509237 3 1 0 -0.673514 -1.304074 0.470030 4 6 0 0.560299 0.212144 -0.490101 5 1 0 0.673514 1.304074 -0.470030 6 1 0 0.243598 -0.053231 -1.509237 7 6 0 -1.879457 0.441046 0.180568 8 6 0 -2.999176 -0.203169 -0.150325 9 1 0 -1.890329 1.531934 0.225535 10 1 0 -3.922396 0.326547 -0.370098 11 1 0 -3.036872 -1.289388 -0.209959 12 6 0 1.879457 -0.441046 -0.180568 13 6 0 2.999176 0.203169 0.150325 14 1 0 1.890329 -1.531934 -0.225535 15 1 0 3.922396 -0.326547 0.370098 16 1 0 3.036872 1.289388 0.209959 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773149 1.3347688 1.3143446 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859503696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (AG) (AU) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19461596. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.14D-11 9.69D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.73D-14 4.47D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.363104 0.367802 0.351928 -0.038447 -0.044004 2 H 0.363104 0.596271 -0.035495 -0.044004 -0.004591 0.006301 3 H 0.367802 -0.035495 0.597703 -0.038447 0.005350 -0.004591 4 C 0.351928 -0.044004 -0.038447 5.054532 0.367802 0.363104 5 H -0.038447 -0.004591 0.005350 0.367802 0.597703 -0.035495 6 H -0.044004 0.006301 -0.004591 0.363104 -0.035495 0.596271 7 C 0.388361 -0.032391 -0.037947 -0.041030 -0.002065 0.000502 8 C -0.032343 0.000816 -0.006775 -0.001595 0.000082 0.001651 9 H -0.056899 -0.001951 0.005400 -0.002107 0.004042 -0.000168 10 H 0.004904 -0.000207 0.000054 -0.000103 0.000005 -0.000051 11 H -0.012413 0.000154 0.007093 0.000191 0.000020 0.000066 12 C -0.041030 0.000502 -0.002065 0.388361 -0.037947 -0.032391 13 C -0.001595 0.001651 0.000082 -0.032343 -0.006775 0.000816 14 H -0.002107 -0.000168 0.004042 -0.056899 0.005400 -0.001951 15 H -0.000103 -0.000051 0.000005 0.004904 0.000054 -0.000207 16 H 0.000191 0.000066 0.000020 -0.012413 0.007093 0.000154 7 8 9 10 11 12 1 C 0.388361 -0.032343 -0.056899 0.004904 -0.012413 -0.041030 2 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.000502 3 H -0.037947 -0.006775 0.005400 0.000054 0.007093 -0.002065 4 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.388361 5 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.037947 6 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032391 7 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.003959 8 C 0.684987 5.007051 -0.047489 0.365379 0.368717 -0.000045 9 H 0.367101 -0.047489 0.610143 -0.008201 0.006120 0.000030 10 H -0.024702 0.365379 -0.008201 0.568439 -0.043773 0.000002 11 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770391 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684987 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001595 -0.002107 -0.000103 0.000191 2 H 0.001651 -0.000168 -0.000051 0.000066 3 H 0.000082 0.004042 0.000005 0.000020 4 C -0.032343 -0.056899 0.004904 -0.012413 5 H -0.006775 0.005400 0.000054 0.007093 6 H 0.000816 -0.001951 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.149994 3 H 0.137768 4 C -0.301883 5 H 0.137768 6 H 0.149994 7 C -0.041879 8 C -0.340435 9 H 0.123972 10 H 0.138254 11 H 0.134209 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 8 C -0.067972 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103726 2 H -0.043794 3 H -0.041179 4 C 0.103726 5 H -0.041179 6 H -0.043794 7 C 0.069917 8 C -0.106842 9 H -0.013614 10 H 0.013840 11 H 0.017947 12 C 0.069917 13 C -0.106842 14 H -0.013614 15 H 0.013840 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 2 H 0.000000 3 H 0.000000 4 C 0.018753 5 H 0.000000 6 H 0.000000 7 C 0.056303 8 C -0.075056 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 C -0.075056 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2722 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 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= -1038.5348 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= -8.2918 XXXZ= 27.3126 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859503696D+02 E-N=-9.649384783258D+02 KE= 2.322230939095D+02 Symmetry AG KE= 1.176806972197D+02 Symmetry AU KE= 1.145423966898D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.329 87.031 17.278 6.650 54.751 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 --- -9.4845 -0.0010 -0.0009 -0.0007 3.7559 13.0269 Low frequencies --- 74.2870 80.9998 121.4182 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 -- 74.2870 80.9998 121.4115 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.13 0.01 0.18 0.06 0.06 0.08 0.11 2 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 0.19 0.25 0.02 3 1 -0.04 -0.01 0.11 0.11 0.17 0.16 0.06 0.08 0.29 4 6 -0.04 -0.01 0.13 0.01 0.18 0.06 -0.06 -0.08 -0.11 5 1 -0.04 -0.01 0.11 0.11 0.17 0.16 -0.06 -0.08 -0.29 6 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 -0.19 -0.25 -0.02 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.03 0.13 8 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 0.13 -0.01 -0.10 9 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 -0.06 0.02 0.29 10 1 0.07 0.03 -0.26 -0.02 -0.32 -0.11 0.11 -0.06 -0.13 11 1 0.11 0.03 -0.44 0.18 -0.19 0.11 0.23 -0.01 -0.27 12 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.03 -0.13 13 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 -0.13 0.01 0.10 14 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 0.06 -0.02 -0.29 15 1 0.07 0.03 -0.26 -0.02 -0.32 -0.11 -0.11 0.06 0.13 16 1 0.11 0.03 -0.44 0.18 -0.19 0.11 -0.23 0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.6686 348.8490 394.4868 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 2 1 -0.10 0.04 0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 3 1 -0.03 -0.04 0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 4 6 -0.02 -0.04 0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 5 1 -0.03 -0.04 0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 6 1 -0.10 0.04 0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 7 6 0.04 -0.01 -0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 8 6 -0.01 0.05 -0.03 0.16 0.00 0.02 0.08 -0.05 0.03 9 1 0.17 0.00 -0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 10 1 0.08 0.12 -0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 11 1 -0.17 0.03 0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 12 6 0.04 -0.01 -0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 6 -0.01 0.05 -0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 14 1 0.17 0.00 -0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 15 1 0.08 0.12 -0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 16 1 -0.17 0.03 0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 462.2723 625.6962 669.5186 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 2 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 3 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 4 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 5 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 6 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 7 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 10 1 0.00 0.26 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 11 1 -0.33 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 12 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 15 1 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 16 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.3942 938.1562 938.4377 Red. masses -- 1.2171 1.9922 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7622 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 2 1 0.16 0.40 -0.23 0.15 -0.07 0.04 0.02 0.00 0.01 3 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 0.05 -0.03 0.03 4 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 5 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.03 6 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.03 8 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 9 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 11 1 0.10 0.01 0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.03 13 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 14 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 16 1 0.10 0.01 0.05 0.32 0.02 -0.17 0.03 0.01 -0.46 13 14 15 AU AG AG Frequencies -- 939.9579 941.3950 1002.2014 Red. masses -- 1.4282 1.4210 1.8521 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8994 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 0.02 0.08 2 1 -0.07 0.02 -0.01 0.04 -0.11 0.00 0.38 -0.31 0.09 3 1 -0.06 0.03 -0.02 -0.19 0.12 -0.18 0.03 0.04 -0.22 4 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.02 -0.08 5 1 -0.06 0.03 -0.02 0.19 -0.12 0.18 -0.03 -0.04 0.22 6 1 -0.07 0.02 -0.01 -0.04 0.11 0.00 -0.38 0.31 -0.09 7 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.05 -0.06 8 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 9 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 -0.14 0.05 -0.21 10 1 0.23 0.14 -0.42 0.21 0.31 0.18 -0.14 -0.08 0.15 11 1 0.02 0.02 -0.47 -0.38 -0.03 0.06 0.02 0.00 -0.24 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.05 0.06 13 6 0.01 -0.02 0.12 -0.06 0.05 0.02 0.06 0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.02 0.07 0.14 -0.05 0.21 15 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 0.14 0.08 -0.15 16 1 0.02 0.02 -0.47 0.38 0.03 -0.06 -0.02 0.00 0.24 16 17 18 AG AU AG Frequencies -- 1033.8645 1035.8376 1042.5855 Red. masses -- 2.5000 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7095 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 2 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 3 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 4 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 5 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 6 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 7 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 8 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 9 1 0.04 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 10 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 11 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 14 1 -0.04 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 15 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1499 1203.2403 1250.6556 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 2 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 3 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 4 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 5 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 6 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 7 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 8 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 9 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 10 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 11 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 12 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 13 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 15 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.2022 1323.3436 1338.6745 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 2 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.10 3 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 4 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 5 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 6 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.10 7 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.01 9 1 0.18 0.03 0.07 0.26 0.01 0.10 -0.53 -0.07 -0.13 10 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 11 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 12 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 14 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 0.53 0.07 0.13 15 1 0.06 0.08 0.07 0.04 0.06 0.01 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1342.6152 1384.5541 1473.7681 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 2 1 -0.07 0.00 0.03 -0.41 0.00 0.14 0.01 -0.17 0.05 3 1 -0.21 0.05 0.03 -0.45 0.02 0.21 -0.09 0.01 0.19 4 6 0.03 0.02 -0.01 -0.12 0.03 0.02 -0.03 -0.01 0.01 5 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 0.09 -0.01 -0.19 6 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.05 7 6 0.01 0.06 0.01 0.01 0.02 0.02 -0.07 -0.01 -0.02 8 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 9 1 0.55 0.06 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 10 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 0.22 0.40 0.08 11 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 0.39 -0.03 0.11 12 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 14 1 0.55 0.06 0.15 0.00 -0.02 -0.01 -0.17 0.01 -0.06 15 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 -0.22 -0.40 -0.08 16 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 -0.39 0.03 -0.11 28 29 30 AU AG AU Frequencies -- 1476.1865 1509.2487 1523.6877 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 2 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 3 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 4 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 5 1 0.08 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 6 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 7 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 10 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 11 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 12 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 15 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 16 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1731.0693 1734.3109 3021.8644 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1306 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 2 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 3 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 4 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 5 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 6 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 7 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 8 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 9 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 10 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 11 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 14 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.4691 3060.2619 3080.2221 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5906 0.0000 35.8006 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 -0.06 -0.03 2 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 3 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 4 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 5 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 6 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8326 3136.9231 3155.4683 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1512 14.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 3 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 9 1 -0.01 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 10 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 15 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 AG AG AU Frequencies -- 3155.7259 3233.8742 3233.9015 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 9 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 0.21 -0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 11 1 -0.01 -0.55 -0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 16 1 0.01 0.55 0.03 0.02 0.42 0.02 -0.02 -0.43 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.874631352.100251373.11108 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01144 Z -0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27731 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.92 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.80 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.78 4361.60 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942841D-51 -51.025561 -117.490697 Total V=0 0.333343D+15 14.522892 33.440194 Vib (Bot) 0.198619D-63 -63.701978 -146.679226 Vib (Bot) 1 0.277464D+01 0.443206 1.020520 Vib (Bot) 2 0.254212D+01 0.405197 0.933000 Vib (Bot) 3 0.168263D+01 0.225988 0.520357 Vib (Bot) 4 0.896132D+00 -0.047628 -0.109667 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636246 Vib (Bot) 6 0.453634D+00 -0.343294 -0.790464 Vib (Bot) 7 0.367247D+00 -0.435042 -1.001721 Vib (V=0) 0.702222D+02 1.846475 4.251665 Vib (V=0) 1 0.331933D+01 0.521050 1.199763 Vib (V=0) 2 0.309083D+01 0.490075 1.128439 Vib (V=0) 3 0.225535D+01 0.353213 0.813303 Vib (V=0) 4 0.152618D+01 0.183607 0.422770 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117512D+01 0.070081 0.161368 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014937 -0.000019058 0.000035695 2 1 0.000008642 -0.000003641 -0.000002607 3 1 -0.000000709 0.000004585 -0.000008813 4 6 -0.000014937 0.000019058 -0.000035695 5 1 0.000000709 -0.000004585 0.000008813 6 1 -0.000008642 0.000003641 0.000002607 7 6 -0.000022434 -0.000004585 -0.000028383 8 6 0.000014993 0.000013917 -0.000004808 9 1 0.000008748 0.000000093 0.000017415 10 1 -0.000009629 -0.000008237 0.000009627 11 1 -0.000002469 -0.000005990 0.000004917 12 6 0.000022434 0.000004585 0.000028383 13 6 -0.000014993 -0.000013917 0.000004808 14 1 -0.000008748 -0.000000093 -0.000017415 15 1 0.000009629 0.000008237 -0.000009627 16 1 0.000002469 0.000005990 -0.000004917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035695 RMS 0.000013731 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.58 degrees. ClnCor: largest displacement from symmetrization is 8.57D-12 for atom 15. 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 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05881 0.00001 0.00000 0.00005 0.00004 -1.05878 Y1 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z1 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X2 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y2 0.10059 0.00000 0.00000 0.00013 0.00013 0.10072 Z2 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X3 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y3 -2.46434 0.00000 0.00000 0.00006 0.00006 -2.46428 Z3 0.88823 -0.00001 0.00000 0.00005 0.00004 0.88827 X4 1.05881 -0.00001 0.00000 -0.00005 -0.00004 1.05878 Y4 0.40089 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z4 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X5 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y5 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z5 -0.88823 0.00001 0.00000 -0.00005 -0.00004 -0.88827 X6 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y6 -0.10059 0.00000 0.00000 -0.00013 -0.00013 -0.10072 Z6 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X7 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y7 0.83346 0.00000 0.00000 0.00008 0.00010 0.83355 Z7 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X8 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y8 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38387 Z8 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X9 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y9 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z9 0.42620 0.00002 0.00000 0.00031 0.00028 0.42648 X10 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y10 0.61709 -0.00001 0.00000 -0.00022 -0.00018 0.61690 Z10 -0.69938 0.00001 0.00000 0.00010 0.00003 -0.69936 X11 -5.73886 0.00000 0.00000 0.00020 0.00020 -5.73866 Y11 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z11 -0.39677 0.00000 0.00000 0.00001 -0.00005 -0.39681 X12 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y12 -0.83346 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z12 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X13 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y13 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z13 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X14 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y14 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z14 -0.42620 -0.00002 0.00000 -0.00031 -0.00028 -0.42648 X15 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y15 -0.61709 0.00001 0.00000 0.00022 0.00018 -0.61690 Z15 0.69938 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X16 5.73886 0.00000 0.00000 -0.00020 -0.00020 5.73866 Y16 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z16 0.39677 0.00000 0.00000 -0.00001 0.00005 0.39681 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.605861D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RB3LYP|6-31G(d)|C6H10|JC808|19-Mar-2011|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.5 6029943,-0.21214396,0.49010102|H,-0.24359789,0.05323063,1.50923651|H,- 0.6735136,-1.30407424,0.47003044|C,0.5602994274,0.2121439604,-0.490101 0226|H,0.6735135974,1.3040742404,-0.4700304426|H,0.2435978874,-0.05323 06296,-1.5092365126|C,-1.87945662,0.44104613,0.18056784|C,-2.99917589, -0.20316881,-0.15032467|H,-1.89032918,1.53193388,0.22553476|H,-3.92239 564,0.32654742,-0.37009787|H,-3.03687239,-1.28938777,-0.20995917|C,1.8 794566174,-0.4410461296,-0.1805678426|C,2.9991758874,0.2031688104,0.15 03246674|H,1.8903291774,-1.5319338796,-0.2255347626|H,3.9223956374,-0. 3265474196,0.3700978674|H,3.0368723874,1.2893877704,0.2099591674||Vers ion=IA32W-G09RevB.01|State=1-AG|HF=-234.6117104|RMSD=2.419e-009|RMSF=1 .373e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.,0.,0.|Dipole 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A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 8 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 14:10:17 2011.