Entering Link 1 = C:\G09W\l1.exe PID= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\app2_freq.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 2.99918 0.20317 0.15032 H 3.03687 1.28939 0.20996 H 3.92239 -0.32655 0.37009 C 1.87946 -0.44104 -0.18057 H 1.89033 -1.53193 -0.22554 C -1.87946 0.44104 0.18057 H -1.89033 1.53193 0.22554 C -2.99918 -0.20317 -0.15032 H -3.03687 -1.28939 -0.20996 H -3.92239 0.32655 -0.3701 C 0.5603 0.21215 -0.4901 H 0.67351 1.30408 -0.47003 H 0.2436 -0.05323 -1.50924 C -0.5603 -0.21215 0.4901 H -0.2436 0.05323 1.50924 H -0.67351 -1.30408 0.47003 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 2.999176 0.203168 0.150325 2 1 0 3.036875 1.289387 0.209962 3 1 0 3.922394 -0.326551 0.370094 4 6 0 1.879456 -0.441045 -0.180568 5 1 0 1.890329 -1.531932 -0.225537 6 6 0 -1.879456 0.441045 0.180568 7 1 0 -1.890329 1.531932 0.225538 8 6 0 -2.999176 -0.203168 -0.150325 9 1 0 -3.036875 -1.289387 -0.209963 10 1 0 -3.922394 0.326552 -0.370095 11 6 0 0.560300 0.212146 -0.490099 12 1 0 0.673513 1.304076 -0.470026 13 1 0 0.243600 -0.053226 -1.509236 14 6 0 -0.560300 -0.212146 0.490100 15 1 0 -0.243600 0.053226 1.509236 16 1 0 -0.673513 -1.304077 0.470026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118142 2.118947 0.000000 5 H 2.093177 3.076373 2.436598 1.091868 0.000000 6 C 4.884521 4.989074 5.855475 3.877876 4.274206 7 H 5.067399 4.933194 6.104311 4.274206 4.887137 8 C 6.019612 6.228277 6.942204 4.884521 5.067399 9 H 6.228277 6.611872 7.049464 4.989074 4.933194 10 H 6.942204 7.049464 7.906651 5.855475 6.104311 11 C 2.521575 2.789975 3.511952 1.504208 2.209249 12 H 2.646799 2.459285 3.730949 2.140919 3.095701 13 H 3.226930 3.544099 4.140063 2.142846 2.558549 14 C 3.599694 3.908036 4.485759 2.540590 2.873944 15 H 3.519193 3.738679 4.335595 2.758099 3.174243 16 H 3.982793 4.534387 4.699777 2.772318 2.666273 6 7 8 9 10 6 C 0.000000 7 H 1.091868 0.000000 8 C 1.333519 2.093177 0.000000 9 H 2.118142 3.076373 1.088508 0.000000 10 H 2.118947 2.436598 1.086846 1.849606 0.000000 11 C 2.540590 2.873944 3.599694 3.908035 4.485759 12 H 2.772318 2.666273 3.982793 4.534386 4.699777 13 H 2.758099 3.174243 3.519193 3.738679 4.335595 14 C 1.504208 2.209249 2.521575 2.789975 3.511952 15 H 2.142846 2.558549 3.226931 3.544099 4.140063 16 H 2.140919 3.095701 2.646799 2.459285 3.730949 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.099709 1.762683 0.000000 14 C 1.548081 2.177858 2.160753 0.000000 15 H 2.160753 2.514598 3.059391 1.099709 0.000000 16 H 2.177858 3.082311 2.514598 1.097967 1.762683 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 2.999176 0.203168 0.150325 2 1 0 3.036875 1.289387 0.209962 3 1 0 3.922394 -0.326551 0.370094 4 6 0 1.879456 -0.441045 -0.180568 5 1 0 1.890329 -1.531932 -0.225537 6 6 0 -1.879456 0.441045 0.180568 7 1 0 -1.890329 1.531932 0.225537 8 6 0 -2.999176 -0.203168 -0.150325 9 1 0 -3.036875 -1.289387 -0.209962 10 1 0 -3.922394 0.326551 -0.370094 11 6 0 0.560300 0.212146 -0.490099 12 1 0 0.673513 1.304076 -0.470026 13 1 0 0.243600 -0.053226 -1.509236 14 6 0 -0.560300 -0.212146 0.490099 15 1 0 -0.243600 0.053226 1.509236 16 1 0 -0.673513 -1.304076 0.470026 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773474 1.3347690 1.3143448 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 211.4859970067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) (AU) (AG) (AG) (AU) (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) (AU) (AG) (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 = 0.2480D-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. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.83D-11 1.08D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.76D-14 5.37D-08. Inverted reduced A of dimension 160 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 -0.76794 -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 0.70384 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 5.007050 0.368717 0.365378 0.684987 -0.047489 -0.000045 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.000008 3 H 0.365378 -0.043773 0.568439 -0.024702 -0.008201 0.000002 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.003959 5 H -0.047489 0.006120 -0.008201 0.367101 0.610144 0.000030 6 C -0.000045 -0.000008 0.000002 0.003959 0.000030 4.770391 7 H 0.000000 0.000000 0.000000 0.000030 0.000006 0.367101 8 C -0.000001 0.000000 0.000000 -0.000045 0.000000 0.684987 9 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.035268 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024702 11 C -0.032343 -0.012412 0.004904 0.388361 -0.056899 -0.041030 12 H -0.006775 0.007093 0.000054 -0.037947 0.005400 -0.002065 13 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.000502 14 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.388361 15 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.032391 16 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.037947 7 8 9 10 11 12 1 C 0.000000 -0.000001 0.000000 0.000000 -0.032343 -0.006775 2 H 0.000000 0.000000 0.000000 0.000000 -0.012412 0.007093 3 H 0.000000 0.000000 0.000000 0.000000 0.004904 0.000054 4 C 0.000030 -0.000045 -0.000008 0.000002 0.388361 -0.037947 5 H 0.000006 0.000000 0.000000 0.000000 -0.056899 0.005400 6 C 0.367101 0.684987 -0.035268 -0.024702 -0.041030 -0.002065 7 H 0.610144 -0.047489 0.006120 -0.008201 -0.002107 0.004042 8 C -0.047489 5.007050 0.368717 0.365378 -0.001595 0.000082 9 H 0.006120 0.368717 0.574892 -0.043773 0.000191 0.000020 10 H -0.008201 0.365378 -0.043773 0.568439 -0.000103 0.000005 11 C -0.002107 -0.001595 0.000191 -0.000103 5.054532 0.367802 12 H 0.004042 0.000082 0.000020 0.000005 0.367802 0.597703 13 H -0.000168 0.001651 0.000066 -0.000051 0.363104 -0.035495 14 C -0.056899 -0.032343 -0.012412 0.004904 0.351928 -0.038447 15 H -0.001951 0.000816 0.000154 -0.000207 -0.044004 -0.004591 16 H 0.005400 -0.006775 0.007093 0.000054 -0.038447 0.005350 13 14 15 16 1 C 0.000816 -0.001595 0.001651 0.000082 2 H 0.000154 0.000191 0.000066 0.000020 3 H -0.000207 -0.000103 -0.000051 0.000005 4 C -0.032391 -0.041030 0.000502 -0.002065 5 H -0.001951 -0.002107 -0.000168 0.004042 6 C 0.000502 0.388361 -0.032391 -0.037947 7 H -0.000168 -0.056899 -0.001951 0.005400 8 C 0.001651 -0.032343 0.000816 -0.006775 9 H 0.000066 -0.012412 0.000154 0.007093 10 H -0.000051 0.004904 -0.000207 0.000054 11 C 0.363104 0.351928 -0.044004 -0.038447 12 H -0.035495 -0.038447 -0.004591 0.005350 13 H 0.596271 -0.044004 0.006301 -0.004591 14 C -0.044004 5.054532 0.363104 0.367802 15 H 0.006301 0.363104 0.596271 -0.035495 16 H -0.004591 0.367802 -0.035495 0.597703 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.041879 7 H 0.123972 8 C -0.340435 9 H 0.134209 10 H 0.138254 11 C -0.301883 12 H 0.137768 13 H 0.149994 14 C -0.301883 15 H 0.149994 16 H 0.137768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C 0.082093 8 C -0.067972 11 C -0.014121 14 C -0.014121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106843 2 H 0.017947 3 H 0.013840 4 C 0.069917 5 H -0.013614 6 C 0.069917 7 H -0.013614 8 C -0.106843 9 H 0.017947 10 H 0.013840 11 C 0.103726 12 H -0.041179 13 H -0.043794 14 C 0.103726 15 H -0.043794 16 H -0.041179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 H 0.000000 3 H 0.000000 4 C 0.056303 5 H 0.000000 6 C 0.056303 7 H 0.000000 8 C -0.075056 9 H 0.000000 10 H 0.000000 11 C 0.018753 12 H 0.000000 13 H 0.000000 14 C 0.018753 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2720 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= -1038.5351 YYYY= -100.4546 ZZZZ= -83.7472 XXXY= -8.2920 XXXZ= 27.3123 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3392 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2016 YYXZ= 0.4447 ZZXY= -0.0973 N-N= 2.114859970067D+02 E-N=-9.649385756483D+02 KE= 2.322230994937D+02 Symmetry AG KE= 1.176807011035D+02 Symmetry AU KE= 1.145423983901D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.328 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 --- -9.4899 -0.0012 -0.0006 0.0004 3.7461 13.0191 Low frequencies --- 74.2855 80.9980 121.4173 Diagonal vibrational polarizability: 1.5823603 0.9492037 3.7883750 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 -- 74.2855 80.9980 121.4106 Red. masses -- 2.7380 2.6590 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 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 2 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 3 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.17 0.06 -0.02 -0.29 6 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 7 1 0.07 0.01 -0.31 0.19 -0.01 0.17 -0.06 0.02 0.29 8 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 9 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 10 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 11 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 12 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 13 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 14 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 15 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 16 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 4 5 6 AU AG AG Frequencies -- 220.6678 348.8493 394.4858 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 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 3 1 -0.08 -0.12 0.26 0.21 0.01 -0.18 -0.08 -0.30 0.12 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 7 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 8 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 9 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 10 1 -0.08 -0.12 0.26 -0.21 -0.01 0.18 0.08 0.30 -0.12 11 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 12 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 13 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 14 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 15 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 16 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 7 8 9 AU AG AU Frequencies -- 462.2719 625.6959 669.5181 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 -0.03 0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 2 1 0.33 -0.04 0.18 -0.06 -0.03 0.31 -0.14 -0.02 0.28 3 1 0.00 -0.26 -0.11 0.05 -0.05 -0.49 0.13 0.05 -0.47 4 6 0.00 0.13 0.00 -0.08 0.03 0.11 -0.04 -0.02 0.12 5 1 0.04 0.13 -0.09 -0.03 0.05 -0.23 0.01 0.00 -0.21 6 6 0.00 0.13 0.00 0.08 -0.03 -0.11 -0.04 -0.02 0.12 7 1 0.04 0.13 -0.09 0.03 -0.05 0.23 0.01 0.00 -0.21 8 6 0.10 -0.03 0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 9 1 0.33 -0.04 0.18 0.06 0.03 -0.31 -0.14 -0.02 0.28 10 1 0.00 -0.26 -0.11 -0.05 0.05 0.49 0.13 0.05 -0.47 11 6 -0.10 -0.06 -0.01 -0.03 -0.01 0.04 0.03 0.03 -0.05 12 1 -0.30 -0.04 -0.19 -0.11 0.00 -0.11 0.06 0.03 -0.19 13 1 -0.06 -0.28 0.03 0.09 -0.19 0.05 0.18 -0.13 -0.05 14 6 -0.10 -0.06 -0.01 0.03 0.01 -0.04 0.03 0.03 -0.05 15 1 -0.06 -0.28 0.03 -0.09 0.19 -0.05 0.18 -0.13 -0.05 16 1 -0.30 -0.04 -0.19 0.11 0.00 0.11 0.06 0.03 -0.19 10 11 12 AU AU AG Frequencies -- 788.3945 938.1571 938.4368 Red. masses -- 1.2171 1.9919 1.3476 Frc consts -- 0.4457 1.0329 0.6993 IR Inten -- 4.0246 12.7856 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.11 -0.03 -0.03 0.01 0.02 -0.11 2 1 0.10 0.01 0.05 -0.32 -0.02 0.17 -0.03 -0.01 0.46 3 1 0.00 -0.06 -0.10 0.24 0.32 0.30 -0.20 -0.11 0.46 4 6 -0.01 0.01 0.04 0.06 -0.06 0.04 -0.02 0.01 0.03 5 1 0.09 0.01 0.00 -0.04 -0.06 -0.02 0.05 0.01 0.00 6 6 -0.01 0.01 0.04 0.06 -0.06 0.04 0.02 -0.01 -0.03 7 1 0.09 0.01 0.00 -0.04 -0.06 -0.02 -0.05 -0.01 0.00 8 6 0.02 0.01 0.00 0.11 -0.03 -0.03 -0.01 -0.02 0.11 9 1 0.10 0.01 0.05 -0.32 -0.02 0.17 0.03 0.01 -0.46 10 1 0.00 -0.06 -0.10 0.24 0.32 0.30 0.20 0.11 -0.46 11 6 -0.04 -0.05 -0.06 -0.13 0.06 -0.04 0.01 -0.03 0.02 12 1 -0.05 -0.06 0.45 -0.17 0.07 -0.04 0.05 -0.03 0.03 13 1 0.16 0.40 -0.23 -0.15 0.07 -0.04 0.02 0.00 0.01 14 6 -0.04 -0.05 -0.06 -0.13 0.06 -0.04 -0.01 0.03 -0.02 15 1 0.16 0.40 -0.23 -0.15 0.07 -0.04 -0.02 0.00 -0.01 16 1 -0.05 -0.06 0.45 -0.17 0.07 -0.04 -0.05 0.03 -0.03 13 14 15 AU AG AG Frequencies -- 939.9573 941.3953 1002.2025 Red. masses -- 1.4284 1.4210 1.8521 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8760 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 2 1 0.02 0.02 -0.47 -0.38 -0.03 0.06 0.02 0.00 -0.24 3 1 0.23 0.14 -0.42 0.21 0.31 0.18 -0.14 -0.08 0.15 4 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.05 -0.06 5 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 -0.14 0.05 -0.21 6 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.05 0.06 7 1 -0.02 -0.02 0.01 0.23 0.02 0.07 0.14 -0.05 0.21 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 -0.47 0.38 0.03 -0.06 -0.02 0.00 0.24 10 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 0.14 0.08 -0.15 11 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 0.02 0.08 12 1 -0.06 0.03 -0.02 -0.19 0.12 -0.18 0.03 0.04 -0.22 13 1 -0.07 0.02 -0.01 0.04 -0.11 0.00 0.38 -0.31 0.09 14 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.02 -0.08 15 1 -0.07 0.02 -0.01 -0.04 0.11 0.00 -0.38 0.31 -0.09 16 1 -0.06 0.03 -0.02 0.19 -0.12 0.18 -0.03 -0.04 0.22 16 17 18 AG AU AG Frequencies -- 1033.8660 1035.8377 1042.5857 Red. masses -- 2.5000 1.0877 1.3195 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 -0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 2 1 0.02 0.00 0.27 -0.02 -0.01 0.34 0.10 0.02 -0.27 3 1 -0.03 -0.09 -0.26 0.03 -0.03 -0.24 -0.05 -0.02 0.18 4 6 -0.02 0.01 0.02 0.02 -0.01 -0.05 -0.02 -0.01 0.09 5 1 -0.04 0.00 0.22 -0.05 -0.04 0.54 0.20 0.02 -0.55 6 6 0.02 -0.01 -0.02 0.02 -0.01 -0.05 0.02 0.01 -0.09 7 1 0.04 0.00 -0.22 -0.05 -0.04 0.54 -0.20 -0.02 0.55 8 6 0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 9 1 -0.02 0.00 -0.27 -0.02 -0.01 0.34 -0.10 -0.02 0.27 10 1 0.03 0.09 0.26 0.03 -0.03 -0.24 0.05 0.02 -0.18 11 6 0.15 0.07 -0.20 -0.01 0.00 -0.01 0.00 0.01 -0.07 12 1 0.35 0.04 -0.11 0.08 -0.01 -0.03 0.05 0.00 0.06 13 1 0.15 0.17 -0.23 -0.11 0.05 0.01 -0.03 0.09 -0.08 14 6 -0.15 -0.07 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.07 15 1 -0.15 -0.17 0.23 -0.11 0.05 0.01 0.03 -0.09 0.08 16 1 -0.35 -0.04 0.11 0.08 -0.01 -0.03 -0.05 0.00 -0.06 19 20 21 AU AG AU Frequencies -- 1068.1508 1203.2410 1250.6561 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 -0.01 0.05 0.00 -0.05 0.06 -0.01 0.04 -0.03 0.01 2 1 0.29 0.04 -0.01 0.26 0.03 0.07 -0.14 -0.02 -0.02 3 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 0.13 0.14 0.00 4 6 0.02 -0.07 0.04 0.06 -0.13 0.01 -0.06 0.08 0.02 5 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 -0.07 0.08 -0.06 6 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 -0.06 0.08 0.02 7 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 -0.07 0.08 -0.06 8 6 -0.01 0.05 0.00 0.05 -0.06 0.01 0.04 -0.03 0.01 9 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 -0.14 -0.02 -0.02 10 1 -0.13 -0.17 0.00 0.18 0.21 0.06 0.13 0.14 0.00 11 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 0.03 -0.07 -0.03 12 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 0.42 -0.11 0.03 13 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 -0.45 0.11 0.08 14 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 0.03 -0.07 -0.03 15 1 -0.30 0.06 0.05 0.07 0.15 -0.11 -0.45 0.11 0.08 16 1 0.27 0.01 -0.13 0.24 -0.17 0.25 0.42 -0.11 0.03 22 23 24 AU AG AG Frequencies -- 1289.2028 1323.3440 1338.6749 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 0.01 -0.03 0.00 0.02 0.03 0.01 0.01 0.07 0.01 2 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 0.25 0.06 0.07 3 1 0.06 0.08 0.07 0.04 0.06 0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 -0.53 -0.07 -0.13 6 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 -0.02 0.06 0.00 7 1 0.18 0.03 0.07 0.26 0.01 0.10 0.53 0.07 0.13 8 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 -0.01 -0.07 -0.01 9 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 10 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 0.03 0.02 0.01 11 6 -0.08 -0.01 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 12 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 -0.23 -0.02 0.14 13 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 0.18 0.04 -0.10 14 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 15 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 -0.18 -0.04 0.10 16 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 0.23 0.02 -0.14 25 26 27 AU AG AG Frequencies -- 1342.6156 1384.5553 1473.7683 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 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 2 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 3 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.08 4 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 5 1 0.55 0.06 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 6 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 7 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 8 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 9 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 10 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 11 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 12 1 -0.21 0.05 0.03 -0.45 0.02 0.21 0.09 -0.01 -0.19 13 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 14 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 15 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 16 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 28 29 30 AU AG AU Frequencies -- 1476.1865 1509.2490 1523.6880 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 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 2 1 0.41 -0.03 0.11 -0.12 0.01 -0.02 -0.08 0.01 -0.01 3 1 0.23 0.42 0.08 -0.07 -0.12 -0.03 -0.04 -0.08 -0.02 4 6 -0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 7 1 0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 0.02 8 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 9 1 0.41 -0.03 0.11 0.12 -0.01 0.02 -0.08 0.01 -0.01 10 1 0.23 0.42 0.08 0.07 0.12 0.03 -0.04 -0.08 -0.02 11 6 0.03 0.01 -0.01 -0.03 0.04 -0.04 -0.02 0.04 -0.05 12 1 -0.08 0.02 0.11 0.20 -0.01 0.44 0.16 0.00 0.46 13 1 0.01 -0.11 0.04 0.02 -0.47 0.09 0.00 -0.48 0.10 14 6 0.03 0.01 -0.01 0.03 -0.04 0.04 -0.02 0.04 -0.05 15 1 0.01 -0.11 0.04 -0.02 0.47 -0.09 0.00 -0.48 0.10 16 1 -0.08 0.02 0.11 -0.20 0.01 -0.44 0.16 0.00 0.46 31 32 33 AG AU AG Frequencies -- 1731.0701 1734.3117 3021.8639 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7129 IR Inten -- 0.0000 18.1307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 3 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 5 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 6 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 7 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 8 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 9 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 0.01 0.00 10 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 11 6 0.04 0.01 0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 12 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 0.04 0.32 0.02 13 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 14 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 15 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 16 1 0.11 -0.02 0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 34 35 36 AU AG AU Frequencies -- 3031.4684 3060.2598 3080.2201 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5906 0.0000 35.8012 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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.12 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.12 0.01 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 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 0.01 0.06 0.03 12 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 -0.06 -0.58 -0.01 13 1 0.17 0.15 0.55 0.09 0.07 0.29 -0.11 -0.08 -0.35 14 6 -0.01 0.02 -0.04 0.01 0.06 0.02 0.01 0.06 0.03 15 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 -0.11 -0.08 -0.35 16 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 -0.06 -0.58 -0.01 37 38 39 AG AU AU Frequencies -- 3135.8322 3136.9227 3155.4697 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1507 14.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 2 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 3 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 4 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 6 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 7 1 -0.01 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 9 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 10 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 16 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 40 41 42 AG AG AU Frequencies -- 3155.7273 3233.8763 3233.9036 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 1 0.01 0.55 0.03 0.02 0.42 0.02 -0.02 -0.43 -0.02 3 1 0.34 -0.21 0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 8 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 9 1 -0.01 -0.55 -0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 10 1 -0.34 0.21 -0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874411352.099981373.11092 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): 16.27735 1.33477 1.31434 Zero-point vibrational energy 374151.7 (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 4431.74 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 0.942871D-51 -51.025548 -117.490666 Total V=0 0.333357D+15 14.522910 33.440236 Vib (Bot) 0.198626D-63 -63.701964 -146.679194 Vib (Bot) 1 0.277469D+01 0.443215 1.020540 Vib (Bot) 2 0.254218D+01 0.405206 0.933022 Vib (Bot) 3 0.168264D+01 0.225991 0.520364 Vib (Bot) 4 0.896136D+00 -0.047626 -0.109663 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636247 Vib (Bot) 6 0.453636D+00 -0.343293 -0.790461 Vib (Bot) 7 0.367247D+00 -0.435041 -1.001720 Vib (V=0) 0.702252D+02 1.846493 4.251708 Vib (V=0) 1 0.331938D+01 0.521057 1.199779 Vib (V=0) 2 0.309088D+01 0.490083 1.128457 Vib (V=0) 3 0.225536D+01 0.353215 0.813308 Vib (V=0) 4 0.152619D+01 0.183608 0.422773 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 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 0.162412D+06 5.210619 11.997894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014992 -0.000014007 0.000004804 2 1 0.000002452 0.000006056 -0.000004944 3 1 0.000009856 0.000008292 -0.000009518 4 6 0.000022831 0.000004418 0.000028448 5 1 -0.000008844 -0.000000077 -0.000017447 6 6 -0.000022831 -0.000004418 -0.000028448 7 1 0.000008844 0.000000077 0.000017447 8 6 0.000014992 0.000014007 -0.000004804 9 1 -0.000002452 -0.000006056 0.000004944 10 1 -0.000009856 -0.000008292 0.000009518 11 6 -0.000015026 0.000019382 -0.000036080 12 1 0.000000762 -0.000004739 0.000008897 13 1 -0.000008765 0.000003628 0.000002590 14 6 0.000015026 -0.000019382 0.000036080 15 1 0.000008765 -0.000003628 -0.000002590 16 1 -0.000000762 0.000004739 -0.000008897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036080 RMS 0.000013848 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. 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 0.58604 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95202 0.96786 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.80 degrees. ClnCor: largest displacement from symmetrization is 8.57D-12 for atom 9. 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 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y1 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z1 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X2 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y2 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z2 0.39677 0.00000 0.00000 -0.00001 0.00005 0.39682 X3 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y3 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61690 Z3 0.69938 -0.00001 0.00000 -0.00009 -0.00002 0.69935 X4 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y4 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z4 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X5 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y5 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z5 -0.42620 -0.00002 0.00000 -0.00032 -0.00029 -0.42649 X6 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y6 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z6 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X7 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y7 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z7 0.42620 0.00002 0.00000 0.00032 0.00029 0.42649 X8 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y8 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z8 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X9 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y9 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z9 -0.39677 0.00000 0.00000 0.00001 -0.00005 -0.39682 X10 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y10 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61690 Z10 -0.69938 0.00001 0.00000 0.00009 0.00002 -0.69935 X11 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y11 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z11 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92623 X12 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y12 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z12 -0.88822 0.00001 0.00000 -0.00005 -0.00004 -0.88826 X13 0.46034 -0.00001 0.00000 -0.00018 -0.00016 0.46018 Y13 -0.10058 0.00000 0.00000 -0.00013 -0.00013 -0.10071 Z13 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X14 -1.05881 0.00002 0.00000 0.00005 0.00004 -1.05878 Y14 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z14 0.92615 0.00004 0.00000 0.00009 0.00008 0.92623 X15 -0.46034 0.00001 0.00000 0.00018 0.00016 -0.46018 Y15 0.10058 0.00000 0.00000 0.00013 0.00013 0.10071 Z15 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X16 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y16 -2.46435 0.00000 0.00000 0.00006 0.00006 -2.46428 Z16 0.88822 -0.00001 0.00000 0.00005 0.00004 0.88826 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.629928D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-10|Freq|RB3LYP|6-31G(d)|C6H10|CSY07|15-Feb-2010|0|| # freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2. 99917609,0.2031682,0.15032469|H,3.03687498,1.28938677,0.2099624|H,3.92 239447,-0.32655134,0.37009438|C,1.87945584,-0.44104476,-0.18056791|H,1 .89032875,-1.53193246,-0.22553709|C,-1.8794558417,0.4410447591,0.18056 79083|H,-1.8903287517,1.5319324591,0.2255370883|C,-2.9991760917,-0.203 1682009,-0.1503246917|H,-3.0368749817,-1.2893867709,-0.2099624017|H,-3 .9223944717,0.3265513391,-0.3700943817|C,0.56029954,0.21214572,-0.4900 9942|H,0.67351259,1.30407633,-0.47002647|H,0.24360004,-0.05322608,-1.5 0923627|C,-0.5602995417,-0.2121457209,0.4900994183|H,-0.2436000417,0.0 532260791,1.5092362683|H,-0.6735125917,-1.3040763309,0.4700264683||Ver sion=IA32W-G09RevA.02|State=1-AG|HF=-234.6117104|RMSD=2.480e-009|RMSF= 1.385e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.,0.,0.|Dipol 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MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 8 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 13:00:17 2010.