Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 26-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\Reac_app_freq_631g.chk ------------------------------------ # freq b3lyp/6-31g 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=6,11=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; ------------------ Reac_app_freq_631g ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.00699 -0.22592 0.13513 C -1.88585 0.44748 -0.14858 C -0.56255 -0.17929 -0.50589 C 0.56255 0.17929 0.50589 C 1.88585 -0.44748 0.14858 C 3.00699 0.22592 -0.13513 H -3.93263 0.28005 0.39301 H -3.04118 -1.31302 0.11617 H -1.89694 1.53862 -0.11602 H -0.66989 -1.27119 -0.56153 H -0.24488 0.15872 -1.50363 H 0.66989 1.27119 0.56153 H 0.24488 -0.15872 1.50363 H 1.89694 -1.53862 0.11602 H 3.93263 -0.28005 -0.39301 H 3.04118 1.31302 -0.11617 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 -3.006994 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006994 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041181 -1.313024 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271191 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271191 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896936 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041181 1.313024 -0.116173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338251 0.000000 3 C 2.527521 1.507194 0.000000 4 C 3.611556 2.548517 1.555043 0.000000 5 C 4.897877 3.887800 2.548517 1.507194 0.000000 6 C 6.036989 4.897877 3.611556 2.527521 1.338251 7 H 1.085964 2.123830 3.518017 4.497731 5.868883 8 H 1.087805 2.122322 2.795693 3.919923 5.002585 9 H 2.099744 1.091687 2.209936 2.878132 4.280666 10 H 2.653295 2.145442 1.098570 2.182252 2.777512 11 H 3.234623 2.147641 1.100303 2.165769 2.763562 12 H 3.992824 2.777512 2.182252 1.098570 2.145442 13 H 3.528736 2.763562 2.165769 1.100303 2.147641 14 H 5.076621 4.280666 2.878132 2.209936 1.091687 15 H 6.959903 5.868883 4.497731 3.518017 2.123830 16 H 6.245952 5.002585 3.919923 2.795693 2.122322 6 7 8 9 10 6 C 0.000000 7 H 6.959903 0.000000 8 H 6.245952 1.846406 0.000000 9 H 5.076621 2.446870 3.081414 0.000000 10 H 3.992824 3.736707 2.466587 3.098255 0.000000 11 H 3.528736 4.148677 3.550935 2.561034 1.764327 12 H 2.653295 4.711047 4.544069 2.668183 3.085449 13 H 3.234623 4.344833 3.749083 3.176734 2.517795 14 H 2.099744 6.112950 4.943267 4.890477 2.668183 15 H 1.085964 7.924260 7.068263 6.112950 4.711047 16 H 1.087805 7.068263 6.629120 4.943267 4.544069 11 12 13 14 15 11 H 0.000000 12 H 2.517795 0.000000 13 H 3.063379 1.764327 0.000000 14 H 3.176734 3.098255 2.561034 0.000000 15 H 4.344833 3.736707 4.148677 2.446870 0.000000 16 H 3.749083 2.466587 3.550935 3.081414 1.846406 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 -3.006994 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006994 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041181 -1.313024 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271191 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271191 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896936 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041181 1.313024 -0.116173 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118941 1.3275049 1.3072423 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9998904269 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= 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) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (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=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559696666 A.U. after 13 cycles Convg = 0.1916D-08 -V/T = 2.0061 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 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=4656268. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D+01 5.80D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.34D+01 9.56D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.84D-01 1.44D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.67D-03 1.02D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.28D-05 6.63D-04. 12 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.04D-08 2.24D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.30D-11 8.31D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.72D-14 3.28D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 62.38 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) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17254 -0.81137 -0.77188 -0.71270 -0.63349 Alpha occ. eigenvalues -- -0.55827 -0.54958 -0.47723 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40359 -0.40284 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24744 Alpha virt. eigenvalues -- 0.01850 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18696 0.18726 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24125 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51113 0.53614 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56906 0.59158 0.62544 0.62961 Alpha virt. eigenvalues -- 0.66082 0.67255 0.70883 0.71126 0.71901 Alpha virt. eigenvalues -- 0.76220 0.79265 0.81431 0.85456 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90662 0.94140 0.95225 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99068 1.00332 1.03507 1.14084 Alpha virt. eigenvalues -- 1.22048 1.23465 1.36533 1.37208 1.41509 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999670 0.648068 -0.038257 -0.001174 -0.000072 0.000000 2 C 0.648068 4.860331 0.346903 -0.043425 0.004861 -0.000072 3 C -0.038257 0.346903 5.139085 0.303401 -0.043425 -0.001174 4 C -0.001174 -0.043425 0.303401 5.139085 0.346903 -0.038257 5 C -0.000072 0.004861 -0.043425 0.346903 4.860331 0.648068 6 C 0.000000 -0.000072 -0.001174 -0.038257 0.648068 4.999670 7 H 0.365961 -0.026331 0.004762 -0.000107 0.000002 0.000000 8 H 0.374881 -0.040196 -0.011373 0.000190 -0.000004 0.000000 9 H -0.045464 0.370675 -0.053836 -0.002132 0.000059 0.000001 10 H -0.005185 -0.044656 0.374505 -0.041863 -0.001583 0.000086 11 H 0.000868 -0.036518 0.366590 -0.046754 0.000634 0.001688 12 H 0.000086 -0.001583 -0.041863 0.374505 -0.044656 -0.005185 13 H 0.001688 0.000634 -0.046754 0.366590 -0.036518 0.000868 14 H 0.000001 0.000059 -0.002132 -0.053836 0.370675 -0.045464 15 H 0.000000 0.000002 -0.000107 0.004762 -0.026331 0.365961 16 H 0.000000 -0.000004 0.000190 -0.011373 -0.040196 0.374881 7 8 9 10 11 12 1 C 0.365961 0.374881 -0.045464 -0.005185 0.000868 0.000086 2 C -0.026331 -0.040196 0.370675 -0.044656 -0.036518 -0.001583 3 C 0.004762 -0.011373 -0.053836 0.374505 0.366590 -0.041863 4 C -0.000107 0.000190 -0.002132 -0.041863 -0.046754 0.374505 5 C 0.000002 -0.000004 0.000059 -0.001583 0.000634 -0.044656 6 C 0.000000 0.000000 0.000001 0.000086 0.001688 -0.005185 7 H 0.581268 -0.041576 -0.007375 0.000114 -0.000208 0.000008 8 H -0.041576 0.585070 0.005558 0.006150 0.000182 0.000016 9 H -0.007375 0.005558 0.608979 0.005020 -0.002149 0.003887 10 H 0.000114 0.006150 0.005020 0.608877 -0.036570 0.005280 11 H -0.000208 0.000182 -0.002149 -0.036570 0.606986 -0.004792 12 H 0.000008 0.000016 0.003887 0.005280 -0.004792 0.608877 13 H -0.000053 0.000072 -0.000237 -0.004792 0.006209 -0.036570 14 H 0.000000 -0.000001 0.000004 0.003887 -0.000237 0.005020 15 H 0.000000 0.000000 0.000000 0.000008 -0.000053 0.000114 16 H 0.000000 0.000000 -0.000001 0.000016 0.000072 0.006150 13 14 15 16 1 C 0.001688 0.000001 0.000000 0.000000 2 C 0.000634 0.000059 0.000002 -0.000004 3 C -0.046754 -0.002132 -0.000107 0.000190 4 C 0.366590 -0.053836 0.004762 -0.011373 5 C -0.036518 0.370675 -0.026331 -0.040196 6 C 0.000868 -0.045464 0.365961 0.374881 7 H -0.000053 0.000000 0.000000 0.000000 8 H 0.000072 -0.000001 0.000000 0.000000 9 H -0.000237 0.000004 0.000000 -0.000001 10 H -0.004792 0.003887 0.000008 0.000016 11 H 0.006209 -0.000237 -0.000053 0.000072 12 H -0.036570 0.005020 0.000114 0.006150 13 H 0.606986 -0.002149 -0.000208 0.000182 14 H -0.002149 0.608979 -0.007375 0.005558 15 H -0.000208 -0.007375 0.581268 -0.041576 16 H 0.000182 0.005558 -0.041576 0.585070 Mulliken atomic charges: 1 1 C -0.301072 2 C -0.038748 3 C -0.296516 4 C -0.296516 5 C -0.038748 6 C -0.301072 7 H 0.123534 8 H 0.121031 9 H 0.117010 10 H 0.130706 11 H 0.144054 12 H 0.130706 13 H 0.144054 14 H 0.117010 15 H 0.123534 16 H 0.121031 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056506 2 C 0.078262 3 C -0.021755 4 C -0.021755 5 C 0.078262 6 C -0.056506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121409 2 C 0.064221 3 C 0.085178 4 C 0.085178 5 C 0.064221 6 C -0.121408 7 H 0.019643 8 H 0.025731 9 H -0.006302 10 H -0.032705 11 H -0.034357 12 H -0.032705 13 H -0.034357 14 H -0.006302 15 H 0.019643 16 H 0.025731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076035 2 C 0.057919 3 C 0.018115 4 C 0.018115 5 C 0.057919 6 C -0.076034 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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): = 931.0760 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= -38.5764 YY= -35.9646 ZZ= -40.7964 XY= -0.1117 XZ= -1.1554 YZ= -0.0681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1306 YY= 2.4812 ZZ= -2.3506 XY= -0.1117 XZ= -1.1554 YZ= -0.0681 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= -1048.2439 YYYY= -100.6521 ZZZZ= -84.7409 XXXY= -7.4875 XXXZ= -28.4823 YYYX= -0.6620 YYYZ= -1.0194 ZZZX= 0.1605 ZZZY= -1.9783 XXYY= -188.8952 XXZZ= -217.9453 YYZZ= -33.4879 XXYZ= 1.6388 YYXZ= -0.4021 ZZXY= -0.8606 N-N= 2.109998904269D+02 E-N=-9.647393597938D+02 KE= 2.331488784531D+02 Symmetry AG KE= 1.181511699111D+02 Symmetry AU KE= 1.149977085420D+02 Exact polarizability: 92.134 9.206 58.645 -9.915 -1.280 36.349 Approx polarizability: 115.806 21.240 85.859 -16.991 -4.697 48.587 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 --- -17.9208 -11.5990 -0.6602 -0.0003 0.0003 0.0004 Low frequencies --- 70.2163 78.9924 115.3677 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 -- 70.2163 78.9924 115.3643 Red. masses -- 2.7091 2.6441 2.4435 Frc consts -- 0.0079 0.0097 0.0192 IR Inten -- 0.0202 0.1108 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.22 -0.04 0.18 0.00 -0.12 0.02 -0.10 2 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.04 0.13 3 6 -0.03 0.00 -0.13 -0.01 -0.18 0.05 -0.06 -0.09 0.10 4 6 -0.03 0.00 -0.13 -0.01 -0.18 0.05 0.06 0.09 -0.10 5 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.04 -0.13 6 6 0.06 0.00 0.22 -0.04 0.18 0.00 0.12 -0.02 0.10 7 1 0.07 0.00 0.25 0.02 0.33 -0.08 -0.10 0.07 -0.12 8 1 0.12 -0.01 0.45 -0.18 0.18 0.13 -0.23 0.03 -0.27 9 1 -0.08 0.01 -0.32 0.18 0.01 -0.18 0.06 -0.04 0.29 10 1 -0.04 0.00 -0.11 -0.11 -0.18 0.15 -0.06 -0.10 0.29 11 1 -0.05 -0.01 -0.13 0.05 -0.30 0.03 -0.18 -0.25 0.00 12 1 -0.04 0.00 -0.11 -0.11 -0.18 0.15 0.06 0.10 -0.29 13 1 -0.05 -0.01 -0.13 0.05 -0.30 0.03 0.18 0.25 0.00 14 1 -0.08 0.01 -0.32 0.18 0.01 -0.18 -0.06 0.04 -0.29 15 1 0.07 0.00 0.25 0.02 0.33 -0.08 0.10 -0.07 0.12 16 1 0.12 -0.01 0.45 -0.18 0.18 0.13 0.23 -0.03 0.27 4 5 6 AU AG AG Frequencies -- 223.5081 354.9078 402.4305 Red. masses -- 1.7855 2.5512 1.9779 Frc consts -- 0.0526 0.1893 0.1887 IR Inten -- 0.1768 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.17 0.01 -0.02 0.08 -0.05 -0.04 2 6 0.04 -0.02 0.10 0.17 0.00 0.04 -0.03 0.15 0.02 3 6 -0.02 -0.04 -0.14 0.07 -0.08 -0.01 -0.06 0.03 0.08 4 6 -0.02 -0.04 -0.14 -0.07 0.08 0.01 0.06 -0.03 -0.08 5 6 0.04 -0.02 0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.02 6 6 -0.01 0.05 0.03 -0.17 -0.01 0.02 -0.08 0.05 0.04 7 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 8 1 -0.17 0.06 -0.26 0.12 0.01 -0.27 0.38 -0.06 0.02 9 1 0.17 -0.03 0.41 0.29 -0.01 0.28 -0.13 0.15 -0.09 10 1 -0.03 -0.03 -0.21 0.05 -0.09 0.15 -0.23 0.04 0.24 11 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 12 1 -0.03 -0.03 -0.21 -0.05 0.09 -0.15 0.23 -0.04 -0.24 13 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 14 1 0.17 -0.03 0.41 -0.29 0.01 -0.28 0.13 -0.15 0.09 15 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 1 -0.17 0.06 -0.26 -0.12 -0.01 0.27 -0.38 0.06 -0.02 7 8 9 AU AG AU Frequencies -- 470.7858 632.8133 679.9222 Red. masses -- 1.9478 1.5461 1.4708 Frc consts -- 0.2544 0.3648 0.4006 IR Inten -- 2.6625 0.0000 25.0582 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 6 0.00 0.13 0.01 0.08 -0.04 0.10 0.04 0.01 0.12 3 6 -0.10 -0.06 0.00 0.03 0.01 0.05 -0.03 -0.03 -0.05 4 6 -0.10 -0.06 0.00 -0.03 -0.01 -0.05 -0.03 -0.03 -0.05 5 6 0.00 0.13 0.01 -0.08 0.04 -0.10 0.04 0.01 0.12 6 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 7 1 0.01 -0.26 0.10 -0.05 0.09 -0.50 -0.13 -0.02 -0.48 8 1 0.33 -0.03 -0.18 0.05 0.01 0.31 0.14 0.00 0.28 9 1 0.03 0.12 0.10 0.03 -0.03 -0.22 -0.01 0.02 -0.19 10 1 -0.29 -0.05 0.18 0.11 0.01 -0.11 -0.06 -0.02 -0.20 11 1 -0.06 -0.28 -0.05 -0.08 0.18 0.06 -0.17 0.13 -0.04 12 1 -0.29 -0.05 0.18 -0.11 -0.01 0.11 -0.06 -0.02 -0.20 13 1 -0.06 -0.28 -0.05 0.08 -0.18 -0.06 -0.17 0.13 -0.04 14 1 0.03 0.12 0.10 -0.03 0.03 0.22 -0.01 0.02 -0.19 15 1 0.01 -0.26 0.10 0.05 -0.09 0.50 -0.13 -0.02 -0.48 16 1 0.33 -0.03 -0.18 -0.05 -0.01 -0.31 0.14 0.00 0.28 10 11 12 AU AU AG Frequencies -- 806.0038 946.8224 956.4425 Red. masses -- 1.2224 2.3230 1.5510 Frc consts -- 0.4679 1.2270 0.8360 IR Inten -- 4.9982 0.4741 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 -0.05 0.05 0.03 2 6 0.00 -0.01 0.04 -0.07 0.08 0.03 -0.02 0.03 0.03 3 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 0.01 -0.11 -0.07 4 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 -0.01 0.11 0.07 5 6 0.00 -0.01 0.04 -0.07 0.08 0.03 0.02 -0.03 -0.03 6 6 -0.02 -0.01 0.00 -0.11 0.03 0.03 0.05 -0.05 -0.03 7 1 -0.01 0.06 -0.10 -0.33 -0.39 0.07 -0.29 -0.34 -0.08 8 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 0.35 0.03 -0.11 9 1 -0.09 -0.01 0.00 0.04 0.08 0.00 0.22 0.03 -0.06 10 1 0.05 0.02 0.46 0.17 -0.08 -0.06 0.18 -0.11 -0.18 11 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 0.07 -0.02 12 1 0.05 0.02 0.46 0.17 -0.08 -0.06 -0.18 0.11 0.18 13 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 -0.07 0.02 14 1 -0.09 -0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 0.06 15 1 -0.01 0.06 -0.10 -0.33 -0.39 0.07 0.29 0.34 0.08 16 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 -0.35 -0.03 0.11 13 14 15 AG AU AG Frequencies -- 975.4181 977.4508 1016.2440 Red. masses -- 1.3191 1.3376 1.8321 Frc consts -- 0.7395 0.7529 1.1148 IR Inten -- 0.0000 103.5709 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.11 -0.03 0.00 -0.11 0.06 0.01 0.00 2 6 0.01 0.00 0.02 0.01 0.00 0.03 0.03 -0.04 -0.04 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.16 -0.04 0.04 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.16 0.04 -0.04 5 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.03 0.04 0.04 6 6 0.03 -0.01 0.11 -0.03 0.00 -0.11 -0.06 -0.01 0.00 7 1 0.10 -0.05 0.46 0.12 0.00 0.44 0.12 0.04 0.12 8 1 0.18 0.00 0.46 0.13 -0.01 0.51 -0.01 0.02 -0.28 9 1 0.07 0.00 0.01 0.01 0.00 0.04 0.12 -0.04 -0.28 10 1 0.04 -0.02 -0.06 0.00 0.00 0.01 -0.04 -0.03 -0.22 11 1 -0.06 0.06 0.02 -0.02 -0.01 -0.01 -0.36 0.27 0.08 12 1 -0.04 0.02 0.06 0.00 0.00 0.01 0.04 0.03 0.22 13 1 0.06 -0.06 -0.02 -0.02 -0.01 -0.01 0.36 -0.27 -0.08 14 1 -0.07 0.00 -0.01 0.01 0.00 0.04 -0.12 0.04 0.28 15 1 -0.10 0.05 -0.46 0.12 0.00 0.44 -0.12 -0.04 -0.12 16 1 -0.18 0.00 -0.46 0.13 -0.01 0.51 0.01 -0.02 0.28 16 17 18 AG AU AG Frequencies -- 1035.5633 1047.2694 1056.8915 Red. masses -- 2.3630 1.1056 1.4084 Frc consts -- 1.4930 0.7144 0.9269 IR Inten -- 0.0000 19.7392 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.00 0.01 -0.01 0.01 0.01 0.02 2 6 -0.02 0.00 -0.02 0.02 -0.01 0.06 -0.02 -0.01 -0.10 3 6 0.14 0.03 0.20 -0.01 0.00 0.00 -0.02 0.00 0.08 4 6 -0.14 -0.03 -0.20 -0.01 0.00 0.00 0.02 0.00 -0.08 5 6 0.02 0.00 0.02 0.02 -0.01 0.06 0.02 0.01 0.10 6 6 0.03 -0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.02 7 1 -0.05 -0.14 0.25 0.05 -0.04 0.27 -0.06 -0.01 -0.21 8 1 0.06 0.02 -0.30 -0.02 0.02 -0.30 0.10 0.00 0.20 9 1 0.01 0.01 -0.25 -0.08 0.01 -0.55 0.22 -0.03 0.55 10 1 0.32 0.03 0.04 0.06 -0.01 0.03 0.04 0.00 -0.08 11 1 0.08 0.18 0.22 -0.10 0.04 -0.01 -0.07 0.12 0.09 12 1 -0.32 -0.03 -0.04 0.06 -0.01 0.03 -0.04 0.00 0.08 13 1 -0.08 -0.18 -0.22 -0.10 0.04 -0.01 0.07 -0.12 -0.09 14 1 -0.01 -0.01 0.25 -0.08 0.01 -0.55 -0.22 0.03 -0.55 15 1 0.05 0.14 -0.25 0.05 -0.04 0.27 0.06 0.01 0.21 16 1 -0.06 -0.02 0.30 -0.02 0.02 -0.30 -0.10 0.00 -0.20 19 20 21 AU AG AU Frequencies -- 1087.9181 1221.2899 1264.9275 Red. masses -- 1.3317 2.1179 1.4106 Frc consts -- 0.9286 1.8612 1.3298 IR Inten -- 9.9100 0.0000 1.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.05 -0.06 -0.01 0.04 -0.03 -0.01 2 6 -0.02 0.07 0.04 -0.06 0.13 0.02 -0.06 0.08 -0.02 3 6 0.06 -0.03 -0.02 0.02 -0.15 0.01 0.03 -0.07 0.03 4 6 0.06 -0.03 -0.02 -0.02 0.15 -0.01 0.03 -0.07 0.03 5 6 -0.02 0.07 0.04 0.06 -0.13 -0.02 -0.06 0.08 -0.02 6 6 0.01 -0.05 -0.01 -0.05 0.06 0.01 0.04 -0.03 -0.01 7 1 0.14 0.19 0.00 0.19 0.23 -0.04 0.13 0.14 0.00 8 1 -0.30 -0.04 0.03 -0.27 -0.04 0.07 -0.14 -0.02 0.02 9 1 -0.38 0.07 -0.04 -0.28 0.13 0.08 -0.07 0.08 0.07 10 1 -0.29 0.01 -0.12 0.22 -0.15 -0.26 0.39 -0.10 -0.04 11 1 0.29 -0.06 0.04 0.05 0.16 0.12 -0.47 0.12 -0.07 12 1 -0.29 0.01 -0.12 -0.22 0.15 0.26 0.39 -0.10 -0.04 13 1 0.29 -0.06 0.04 -0.05 -0.16 -0.12 -0.47 0.12 -0.07 14 1 -0.38 0.07 -0.04 0.28 -0.13 -0.08 -0.07 0.08 0.07 15 1 0.14 0.19 0.00 -0.19 -0.23 0.04 0.13 0.14 0.00 16 1 -0.30 -0.04 0.03 0.27 0.04 -0.07 -0.14 -0.02 0.02 22 23 24 AU AG AG Frequencies -- 1321.4789 1332.8882 1358.7517 Red. masses -- 1.2776 1.1038 1.2568 Frc consts -- 1.3146 1.1554 1.3671 IR Inten -- 1.3186 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.07 0.00 2 6 0.02 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.06 0.00 3 6 0.08 0.01 0.04 -0.03 -0.03 0.04 0.02 0.03 -0.01 4 6 0.08 0.01 0.04 0.03 0.03 -0.04 -0.02 -0.03 0.01 5 6 0.02 -0.04 -0.04 -0.02 0.00 -0.01 0.01 -0.06 0.00 6 6 -0.01 0.03 0.01 0.02 0.02 0.00 0.02 0.07 0.00 7 1 -0.05 -0.07 0.05 -0.05 -0.06 0.01 0.01 -0.01 0.00 8 1 0.07 0.02 -0.04 -0.08 -0.02 0.02 -0.28 -0.07 0.07 9 1 -0.16 -0.04 0.06 0.16 0.00 -0.07 0.58 0.08 -0.15 10 1 -0.47 0.07 -0.13 -0.38 0.02 -0.17 0.08 0.02 0.08 11 1 -0.43 0.04 -0.11 0.48 0.03 0.22 -0.14 -0.01 -0.08 12 1 -0.47 0.07 -0.13 0.38 -0.02 0.17 -0.08 -0.02 -0.08 13 1 -0.43 0.04 -0.11 -0.48 -0.03 -0.22 0.14 0.01 0.08 14 1 -0.16 -0.04 0.06 -0.16 0.00 0.07 -0.58 -0.08 0.15 15 1 -0.05 -0.07 0.05 0.05 0.06 -0.01 -0.01 0.01 0.00 16 1 0.07 0.02 -0.04 0.08 0.02 -0.02 0.28 0.07 -0.07 25 26 27 AU AG AG Frequencies -- 1361.7681 1389.8579 1493.7890 Red. masses -- 1.2227 1.3256 1.1766 Frc consts -- 1.3360 1.5087 1.5468 IR Inten -- 1.4718 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 0.00 0.00 -0.01 -0.02 0.00 2 6 0.01 0.05 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.02 3 6 0.02 0.02 0.01 -0.11 0.04 -0.02 0.02 0.01 0.01 4 6 0.02 0.02 0.01 0.11 -0.04 0.02 -0.02 -0.01 -0.01 5 6 0.01 0.05 -0.01 0.01 0.00 -0.01 0.08 0.01 -0.02 6 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 7 1 -0.03 -0.05 0.01 0.04 0.07 -0.03 0.23 0.42 -0.05 8 1 -0.29 -0.07 0.07 0.06 0.00 0.01 0.41 -0.02 -0.11 9 1 0.56 0.07 -0.15 0.06 0.00 0.00 0.18 -0.01 -0.06 10 1 -0.20 0.05 -0.01 0.49 -0.03 0.25 -0.07 0.01 -0.13 11 1 -0.07 0.01 -0.03 0.39 0.01 0.14 0.04 -0.13 -0.04 12 1 -0.20 0.05 -0.01 -0.49 0.03 -0.25 0.07 -0.01 0.13 13 1 -0.07 0.01 -0.03 -0.39 -0.01 -0.14 -0.04 0.13 0.04 14 1 0.56 0.07 -0.15 -0.06 0.00 0.00 -0.18 0.01 0.06 15 1 -0.03 -0.05 0.01 -0.04 -0.07 0.03 -0.23 -0.42 0.05 16 1 -0.29 -0.07 0.07 -0.06 0.00 -0.01 -0.41 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1497.5254 1527.6814 1540.7721 Red. masses -- 1.1821 1.1001 1.1013 Frc consts -- 1.5619 1.5127 1.5404 IR Inten -- 2.4432 0.0000 8.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 4 6 0.03 0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 5 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.23 0.43 -0.05 0.05 0.10 -0.01 0.03 0.05 -0.01 8 1 0.41 -0.02 -0.11 0.09 -0.01 -0.02 0.06 0.00 -0.01 9 1 0.20 -0.01 -0.06 0.03 0.00 0.01 0.01 0.00 0.02 10 1 -0.08 0.02 -0.07 -0.20 -0.02 0.45 -0.15 -0.03 0.47 11 1 0.02 -0.08 -0.03 -0.02 0.47 0.13 0.01 0.47 0.14 12 1 -0.08 0.02 -0.07 0.20 0.02 -0.45 -0.15 -0.03 0.47 13 1 0.02 -0.08 -0.03 0.02 -0.47 -0.13 0.01 0.47 0.14 14 1 0.20 -0.01 -0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 15 1 0.23 0.43 -0.05 -0.05 -0.10 0.01 0.03 0.05 -0.01 16 1 0.41 -0.02 -0.11 -0.09 0.01 0.02 0.06 0.00 -0.01 31 32 33 AG AU AG Frequencies -- 1724.5144 1728.0418 3017.2995 Red. masses -- 4.3790 4.4520 1.0600 Frc consts -- 7.6729 7.8328 5.6858 IR Inten -- 0.0000 19.4997 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 6 -0.26 -0.10 0.07 0.27 0.10 -0.07 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 4 6 -0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 5 6 0.26 0.10 -0.07 0.27 0.10 -0.07 0.00 0.00 0.00 6 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 7 1 0.02 -0.33 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 8 1 -0.31 0.17 0.09 0.31 -0.17 -0.09 0.00 -0.01 0.00 9 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 0.01 0.00 10 1 -0.10 0.01 0.02 0.13 -0.02 0.00 0.04 0.33 0.00 11 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.56 12 1 0.10 -0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 0.00 13 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.20 -0.56 14 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 -0.01 0.00 15 1 -0.02 0.33 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.31 -0.17 -0.09 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3027.5208 3057.9179 3080.7071 Red. masses -- 1.0599 1.0965 1.1014 Frc consts -- 5.7238 6.0408 6.1588 IR Inten -- 59.2703 0.0000 36.5665 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 0.01 0.00 3 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 10 1 0.04 0.39 0.00 0.06 0.62 0.03 0.06 0.57 0.03 11 1 -0.17 -0.19 0.53 0.10 0.09 -0.30 0.11 0.11 -0.35 12 1 0.04 0.39 0.00 -0.06 -0.62 -0.03 0.06 0.57 0.03 13 1 -0.17 -0.19 0.53 -0.10 -0.09 0.30 0.11 0.11 -0.35 14 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 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 -- 3138.1799 3139.4548 3158.8640 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2805 6.2850 6.2850 IR Inten -- 0.0000 59.8795 13.7218 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 7 1 0.16 -0.09 -0.04 0.16 -0.09 -0.04 0.34 -0.20 -0.09 8 1 0.00 0.11 0.00 0.00 0.11 0.00 0.01 0.55 0.01 9 1 -0.01 0.67 0.02 -0.01 0.66 0.02 0.00 -0.19 -0.01 10 1 0.00 0.05 0.00 0.01 0.11 0.01 0.00 -0.01 0.00 11 1 0.01 0.01 -0.03 0.02 0.02 -0.06 -0.01 0.00 0.01 12 1 0.00 -0.05 0.00 0.01 0.11 0.01 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 -0.01 0.00 0.01 14 1 0.01 -0.67 -0.02 -0.01 0.66 0.02 0.00 -0.19 -0.01 15 1 -0.16 0.09 0.04 0.16 -0.09 -0.04 0.34 -0.20 -0.09 16 1 0.00 -0.11 0.00 0.00 0.11 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3159.0799 3243.7393 3243.7838 Red. masses -- 1.0691 1.1140 1.1140 Frc consts -- 6.2861 6.9058 6.9061 IR Inten -- 0.0000 0.0000 56.4222 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 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 7 1 -0.33 0.20 0.09 0.47 -0.25 -0.13 0.47 -0.25 -0.13 8 1 -0.01 -0.55 -0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 9 1 0.00 0.19 0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 14 1 0.00 -0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00 15 1 0.33 -0.20 -0.09 -0.47 0.25 0.13 0.47 -0.25 -0.13 16 1 0.01 0.55 0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 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 -- 111.322041359.498721380.57129 X 0.99999 -0.00050 -0.00538 Y 0.00017 0.99812 -0.06122 Z 0.00540 0.06122 0.99811 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77805 0.06371 0.06274 Rotational constants (GHZ): 16.21189 1.32750 1.30724 Zero-point vibrational energy 376613.1 (Joules/Mol) 90.01270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.03 113.65 165.98 321.58 510.63 (Kelvin) 579.01 677.35 910.48 978.26 1159.66 1362.26 1376.11 1403.41 1406.33 1462.15 1489.94 1506.79 1520.63 1565.27 1757.16 1819.95 1901.31 1917.73 1954.94 1959.28 1999.69 2149.23 2154.60 2197.99 2216.82 2481.19 2486.26 4341.22 4355.92 4399.66 4432.44 4515.14 4516.97 4544.90 4545.21 4667.01 4667.08 Zero-point correction= 0.143444 (Hartree/Particle) Thermal correction to Energy= 0.150745 Thermal correction to Enthalpy= 0.151689 Thermal correction to Gibbs Free Energy= 0.111800 Sum of electronic and zero-point Energies= -234.416252 Sum of electronic and thermal Energies= -234.408952 Sum of electronic and thermal Enthalpies= -234.408008 Sum of electronic and thermal Free Energies= -234.447896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.594 25.096 83.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.816 19.135 17.985 Vibration 1 0.598 1.968 4.147 Vibration 2 0.600 1.963 3.916 Vibration 3 0.608 1.937 3.177 Vibration 4 0.649 1.805 1.930 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.954 Vibration 7 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.376245D-51 -51.424529 -118.409353 Total V=0 0.359052D+15 14.555158 33.514489 Vib (Bot) 0.786716D-64 -64.104182 -147.605334 Vib (Bot) 1 0.293717D+01 0.467928 1.077445 Vib (Bot) 2 0.260754D+01 0.416230 0.958406 Vib (Bot) 3 0.177328D+01 0.248777 0.572829 Vib (Bot) 4 0.883686D+00 -0.053702 -0.123654 Vib (Bot) 5 0.518188D+00 -0.285512 -0.657416 Vib (Bot) 6 0.442110D+00 -0.354469 -0.816195 Vib (Bot) 7 0.358045D+00 -0.446062 -1.027096 Vib (V=0) 0.750766D+02 1.875504 4.318509 Vib (V=0) 1 0.347942D+01 0.541507 1.246866 Vib (V=0) 2 0.315504D+01 0.499005 1.149002 Vib (V=0) 3 0.234242D+01 0.369665 0.851185 Vib (V=0) 4 0.151533D+01 0.180508 0.415635 Vib (V=0) 5 0.122008D+01 0.086389 0.198919 Vib (V=0) 6 0.116743D+01 0.067231 0.154804 Vib (V=0) 7 0.111498D+01 0.047266 0.108834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163627D+06 5.213856 12.005347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049053 0.000009025 0.000000534 2 6 -0.000108873 0.000028279 0.000063128 3 6 0.000104466 -0.000070214 -0.000097630 4 6 -0.000104466 0.000070214 0.000097630 5 6 0.000108873 -0.000028279 -0.000063128 6 6 -0.000049053 -0.000009025 -0.000000534 7 1 -0.000019154 -0.000009571 -0.000010182 8 1 -0.000013844 -0.000001907 -0.000004831 9 1 0.000027725 -0.000005985 -0.000023681 10 1 -0.000008956 0.000023138 0.000021346 11 1 -0.000003169 0.000002534 0.000020960 12 1 0.000008956 -0.000023138 -0.000021346 13 1 0.000003169 -0.000002534 -0.000020960 14 1 -0.000027725 0.000005985 0.000023681 15 1 0.000019154 0.000009571 0.000010182 16 1 0.000013844 0.000001907 0.000004831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108873 RMS 0.000044802 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 --- 0.00048 0.00064 0.00121 0.00367 0.01177 Eigenvalues --- 0.01304 0.01499 0.02925 0.03050 0.03585 Eigenvalues --- 0.04772 0.05039 0.06269 0.06387 0.06900 Eigenvalues --- 0.07827 0.08484 0.09134 0.09165 0.12009 Eigenvalues --- 0.13598 0.14658 0.15806 0.17909 0.18006 Eigenvalues --- 0.21112 0.22414 0.24480 0.31149 0.43128 Eigenvalues --- 0.51045 0.57955 0.58248 0.68742 0.74374 Eigenvalues --- 0.81382 0.82300 0.83811 0.95222 0.96607 Eigenvalues --- 1.48416 1.48441 Angle between quadratic step and forces= 69.23 degrees. ClnCor: largest displacement from symmetrization is 2.02D-11 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 0.000000 0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.68239 0.00005 0.00000 -0.00014 -0.00013 -5.68253 Y1 -0.42693 0.00001 0.00000 0.00002 0.00001 -0.42691 Z1 0.25535 0.00000 0.00000 0.00004 0.00011 0.25547 X2 -3.56374 -0.00011 0.00000 -0.00012 -0.00013 -3.56387 Y2 0.84561 0.00003 0.00000 0.00003 0.00002 0.84564 Z2 -0.28077 0.00006 0.00000 0.00037 0.00042 -0.28035 X3 -1.06307 0.00010 0.00000 0.00007 0.00006 -1.06302 Y3 -0.33882 -0.00007 0.00000 -0.00018 -0.00018 -0.33900 Z3 -0.95600 -0.00010 0.00000 0.00000 0.00001 -0.95598 X4 1.06307 -0.00010 0.00000 -0.00007 -0.00006 1.06302 Y4 0.33882 0.00007 0.00000 0.00018 0.00018 0.33900 Z4 0.95600 0.00010 0.00000 0.00000 -0.00001 0.95598 X5 3.56374 0.00011 0.00000 0.00012 0.00013 3.56387 Y5 -0.84561 -0.00003 0.00000 -0.00003 -0.00002 -0.84564 Z5 0.28077 -0.00006 0.00000 -0.00037 -0.00042 0.28035 X6 5.68239 -0.00005 0.00000 0.00014 0.00013 5.68253 Y6 0.42693 -0.00001 0.00000 -0.00002 -0.00001 0.42691 Z6 -0.25535 0.00000 0.00000 -0.00004 -0.00011 -0.25547 X7 -7.43160 -0.00002 0.00000 -0.00042 -0.00041 -7.43200 Y7 0.52922 -0.00001 0.00000 -0.00025 -0.00026 0.52897 Z7 0.74268 -0.00001 0.00000 -0.00029 -0.00019 0.74249 X8 -5.74700 -0.00001 0.00000 -0.00031 -0.00030 -5.74730 Y8 -2.48125 0.00000 0.00000 0.00002 0.00002 -2.48124 Z8 0.21954 0.00000 0.00000 -0.00045 -0.00037 0.21916 X9 -3.58469 0.00003 0.00000 0.00043 0.00043 -3.58426 Y9 2.90758 -0.00001 0.00000 0.00001 0.00001 2.90759 Z9 -0.21925 -0.00002 0.00000 0.00010 0.00014 -0.21911 X10 -1.26591 -0.00001 0.00000 -0.00013 -0.00014 -1.26605 Y10 -2.40220 0.00002 0.00000 -0.00010 -0.00010 -2.40230 Z10 -1.06114 0.00002 0.00000 0.00050 0.00052 -1.06063 X11 -0.46275 0.00000 0.00000 -0.00017 -0.00021 -0.46296 Y11 0.29995 0.00000 0.00000 -0.00015 -0.00015 0.29979 Z11 -2.84146 0.00002 0.00000 0.00003 0.00003 -2.84142 X12 1.26591 0.00001 0.00000 0.00013 0.00014 1.26605 Y12 2.40220 -0.00002 0.00000 0.00010 0.00010 2.40230 Z12 1.06114 -0.00002 0.00000 -0.00050 -0.00052 1.06063 X13 0.46275 0.00000 0.00000 0.00017 0.00021 0.46296 Y13 -0.29995 0.00000 0.00000 0.00015 0.00015 -0.29979 Z13 2.84146 -0.00002 0.00000 -0.00003 -0.00003 2.84142 X14 3.58469 -0.00003 0.00000 -0.00043 -0.00043 3.58426 Y14 -2.90758 0.00001 0.00000 -0.00001 -0.00001 -2.90759 Z14 0.21925 0.00002 0.00000 -0.00010 -0.00014 0.21911 X15 7.43160 0.00002 0.00000 0.00042 0.00041 7.43200 Y15 -0.52922 0.00001 0.00000 0.00025 0.00026 -0.52897 Z15 -0.74268 0.00001 0.00000 0.00029 0.00019 -0.74249 X16 5.74700 0.00001 0.00000 0.00031 0.00030 5.74730 Y16 2.48125 0.00000 0.00000 -0.00002 -0.00002 2.48124 Z16 -0.21954 0.00000 0.00000 0.00045 0.00037 -0.21916 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-8.823773D-08 Optimization completed. -- Stationary point found. 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seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 18:16:06 2012.