Entering Link 1 = C:\G09W\l1.exe PID= 5324. 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 09-Dec-2010 ****************************************** %mem=250MB ------------------------------------ # 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; ------------------ frequency analysis ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00699 0.22612 0.13485 H 3.04113 1.31321 0.1152 H 3.93266 -0.27965 0.39302 C 0.56252 0.17899 -0.50603 H 0.66982 1.27085 -0.56238 H 0.24482 -0.15969 -1.50354 C -0.56252 -0.17899 0.50603 H -0.24482 0.15969 1.50354 H -0.66982 -1.27085 0.56238 C -1.88586 0.44751 0.14837 C -3.00699 -0.22612 -0.13485 H -1.89699 1.53863 0.11512 H -3.93266 0.27965 -0.39302 H -3.04113 -1.31321 -0.1152 C 1.88586 -0.44751 -0.14837 H 1.89699 -1.53863 -0.11512 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 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087806 0.000000 3 H 1.085964 1.846407 0.000000 4 C 2.527523 2.795693 3.518018 0.000000 5 H 2.653293 2.466585 3.736706 1.098570 0.000000 6 H 3.234622 3.550935 4.148676 1.100303 1.764326 7 C 3.611554 3.919919 4.497730 1.555040 2.182250 8 H 3.528738 3.749081 4.344835 2.165770 2.517797 9 H 3.992825 4.544067 4.711048 2.182250 3.085449 10 C 4.897878 5.002583 5.868884 2.548517 2.777513 11 C 6.036989 6.245950 6.959903 3.611554 3.992825 12 H 5.076623 4.943266 6.112952 2.878134 2.668187 13 H 6.959903 7.068262 7.924260 4.497730 4.711048 14 H 6.245950 6.629116 7.068262 3.919919 4.544067 15 C 1.338252 2.122323 2.123830 1.507196 2.145441 16 H 2.099745 3.081414 2.446871 2.209937 3.098254 6 7 8 9 10 6 H 0.000000 7 C 2.165770 0.000000 8 H 3.063382 1.100303 0.000000 9 H 2.517797 1.098570 1.764326 0.000000 10 C 2.763566 1.507196 2.147640 2.145441 0.000000 11 C 3.528738 2.527523 3.234622 2.653293 1.338252 12 H 3.176740 2.209937 2.561032 3.098254 1.091686 13 H 4.344835 3.518018 4.148676 3.736706 2.123830 14 H 3.749081 2.795693 3.550935 2.466585 2.122323 15 C 2.147640 2.548517 2.763566 2.777513 3.887802 16 H 2.561032 2.878134 3.176740 2.668187 4.280669 11 12 13 14 15 11 C 0.000000 12 H 2.099745 0.000000 13 H 1.085964 2.446871 0.000000 14 H 1.087806 3.081414 1.846407 0.000000 15 C 4.897878 4.280669 5.868884 5.002583 0.000000 16 H 5.076623 4.890481 6.112952 4.943266 1.091686 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 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118746 1.3275047 1.3072421 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 262144 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 210.9998613844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559696619 A.U. after 13 cycles Convg = 0.1911D-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=4654599. 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= 1.17D+01 8.41D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.88D-01 6.79D-02. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.69D-04 4.25D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.33D-06 1.60D-04. 16 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.18D-09 4.08D-06. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.35D-13 9.94D-08. Inverted reduced A of dimension 154 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 -- -10.17255 -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 0.374881 0.365961 -0.038257 -0.005185 0.000868 2 H 0.374881 0.585070 -0.041575 -0.011373 0.006150 0.000182 3 H 0.365961 -0.041575 0.581268 0.004762 0.000114 -0.000208 4 C -0.038257 -0.011373 0.004762 5.139085 0.374505 0.366590 5 H -0.005185 0.006150 0.000114 0.374505 0.608877 -0.036570 6 H 0.000868 0.000182 -0.000208 0.366590 -0.036570 0.606986 7 C -0.001174 0.000190 -0.000107 0.303401 -0.041863 -0.046754 8 H 0.001688 0.000072 -0.000053 -0.046754 -0.004792 0.006209 9 H 0.000086 0.000016 0.000008 -0.041863 0.005280 -0.004792 10 C -0.000072 -0.000004 0.000002 -0.043425 -0.001583 0.000634 11 C 0.000000 0.000000 0.000000 -0.001174 0.000086 0.001688 12 H 0.000001 -0.000001 0.000000 -0.002132 0.003887 -0.000237 13 H 0.000000 0.000000 0.000000 -0.000107 0.000008 -0.000053 14 H 0.000000 0.000000 0.000000 0.000190 0.000016 0.000072 15 C 0.648068 -0.040196 -0.026332 0.346903 -0.044656 -0.036518 16 H -0.045464 0.005558 -0.007375 -0.053836 0.005020 -0.002149 7 8 9 10 11 12 1 C -0.001174 0.001688 0.000086 -0.000072 0.000000 0.000001 2 H 0.000190 0.000072 0.000016 -0.000004 0.000000 -0.000001 3 H -0.000107 -0.000053 0.000008 0.000002 0.000000 0.000000 4 C 0.303401 -0.046754 -0.041863 -0.043425 -0.001174 -0.002132 5 H -0.041863 -0.004792 0.005280 -0.001583 0.000086 0.003887 6 H -0.046754 0.006209 -0.004792 0.000634 0.001688 -0.000237 7 C 5.139085 0.366590 0.374505 0.346903 -0.038257 -0.053836 8 H 0.366590 0.606986 -0.036570 -0.036518 0.000868 -0.002149 9 H 0.374505 -0.036570 0.608877 -0.044656 -0.005185 0.005020 10 C 0.346903 -0.036518 -0.044656 4.860331 0.648068 0.370675 11 C -0.038257 0.000868 -0.005185 0.648068 4.999670 -0.045464 12 H -0.053836 -0.002149 0.005020 0.370675 -0.045464 0.608979 13 H 0.004762 -0.000208 0.000114 -0.026332 0.365961 -0.007375 14 H -0.011373 0.000182 0.006150 -0.040196 0.374881 0.005558 15 C -0.043425 0.000634 -0.001583 0.004861 -0.000072 0.000059 16 H -0.002132 -0.000237 0.003887 0.000059 0.000001 0.000004 13 14 15 16 1 C 0.000000 0.000000 0.648068 -0.045464 2 H 0.000000 0.000000 -0.040196 0.005558 3 H 0.000000 0.000000 -0.026332 -0.007375 4 C -0.000107 0.000190 0.346903 -0.053836 5 H 0.000008 0.000016 -0.044656 0.005020 6 H -0.000053 0.000072 -0.036518 -0.002149 7 C 0.004762 -0.011373 -0.043425 -0.002132 8 H -0.000208 0.000182 0.000634 -0.000237 9 H 0.000114 0.006150 -0.001583 0.003887 10 C -0.026332 -0.040196 0.004861 0.000059 11 C 0.365961 0.374881 -0.000072 0.000001 12 H -0.007375 0.005558 0.000059 0.000004 13 H 0.581268 -0.041575 0.000002 0.000000 14 H -0.041575 0.585070 -0.000004 -0.000001 15 C 0.000002 -0.000004 4.860331 0.370675 16 H 0.000000 -0.000001 0.370675 0.608979 Mulliken atomic charges: 1 1 C -0.301072 2 H 0.121031 3 H 0.123534 4 C -0.296516 5 H 0.130706 6 H 0.144054 7 C -0.296516 8 H 0.144054 9 H 0.130706 10 C -0.038748 11 C -0.301072 12 H 0.117010 13 H 0.123534 14 H 0.121031 15 C -0.038748 16 H 0.117010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056506 4 C -0.021755 7 C -0.021755 10 C 0.078261 11 C -0.056506 15 C 0.078261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121409 2 H 0.025731 3 H 0.019643 4 C 0.085179 5 H -0.032705 6 H -0.034357 7 C 0.085179 8 H -0.034357 9 H -0.032705 10 C 0.064220 11 C -0.121409 12 H -0.006302 13 H 0.019643 14 H 0.025731 15 C 0.064220 16 H -0.006302 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076035 2 H 0.000000 3 H 0.000000 4 C 0.018116 5 H 0.000000 6 H 0.000000 7 C 0.018116 8 H 0.000000 9 H 0.000000 10 C 0.057919 11 C -0.076035 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.057919 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.0761 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= -38.5763 YY= -35.9645 ZZ= -40.7966 XY= -0.1110 XZ= 1.1554 YZ= 0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1305 YY= 2.4813 ZZ= -2.3508 XY= -0.1110 XZ= 1.1554 YZ= 0.0651 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= -1048.2381 YYYY= -100.6497 ZZZZ= -84.7460 XXXY= -7.4874 XXXZ= 28.5047 YYYX= -0.6786 YYYZ= 1.0195 ZZZX= -0.1340 ZZZY= 1.9884 XXYY= -188.8978 XXZZ= -217.9456 YYZZ= -33.4868 XXYZ= -1.6561 YYXZ= 0.4081 ZZXY= -0.8678 N-N= 2.109998613844D+02 E-N=-9.647393001940D+02 KE= 2.331488752663D+02 Symmetry AG KE= 1.181511712840D+02 Symmetry AU KE= 1.149977039823D+02 Exact polarizability: 92.134 9.213 58.648 9.906 1.266 36.347 Approx polarizability: 115.806 21.253 85.867 16.974 4.673 48.579 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 --- -18.0849 -11.6038 -0.8052 0.0007 0.0008 0.0010 Low frequencies --- 70.2025 78.9876 115.3562 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 -- 70.2025 78.9876 115.3528 Red. masses -- 2.7085 2.6445 2.4435 Frc consts -- 0.0079 0.0097 0.0192 IR Inten -- 0.0201 0.1109 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 1 -0.12 0.01 0.45 -0.18 0.18 -0.13 -0.23 0.03 0.27 3 1 -0.07 0.00 0.25 0.02 0.33 0.08 -0.10 0.07 0.12 4 6 0.03 0.00 -0.13 -0.01 -0.18 -0.05 -0.06 -0.09 -0.10 5 1 0.04 0.00 -0.11 -0.11 -0.18 -0.15 -0.06 -0.10 -0.29 6 1 0.05 0.01 -0.13 0.05 -0.30 -0.03 -0.18 -0.25 0.00 7 6 0.03 0.00 -0.13 -0.01 -0.18 -0.05 0.06 0.09 0.10 8 1 0.05 0.01 -0.13 0.05 -0.30 -0.03 0.18 0.25 0.00 9 1 0.04 0.00 -0.11 -0.11 -0.18 -0.15 0.06 0.10 0.29 10 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.04 0.13 11 6 -0.06 0.00 0.22 -0.04 0.18 0.00 0.12 -0.02 -0.10 12 1 0.08 -0.01 -0.32 0.18 0.01 0.18 -0.06 0.04 0.29 13 1 -0.07 0.00 0.25 0.02 0.33 0.08 0.10 -0.07 -0.12 14 1 -0.12 0.01 0.45 -0.18 0.18 -0.13 0.23 -0.03 -0.27 15 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.04 -0.13 16 1 0.08 -0.01 -0.32 0.18 0.01 0.18 0.06 -0.04 -0.29 4 5 6 AU AG AG Frequencies -- 223.4970 354.9076 402.4264 Red. masses -- 1.7855 2.5512 1.9779 Frc consts -- 0.0525 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 1 -0.17 0.06 0.26 -0.12 -0.01 -0.27 -0.38 0.06 0.02 3 1 0.08 0.10 -0.27 -0.21 0.01 0.18 0.08 0.29 -0.15 4 6 -0.02 -0.04 0.14 -0.07 0.08 -0.01 0.06 -0.03 0.08 5 1 -0.03 -0.03 0.21 -0.05 0.09 0.15 0.23 -0.04 0.24 6 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 7 6 -0.02 -0.04 0.14 0.07 -0.08 0.01 -0.06 0.03 -0.08 8 1 -0.10 0.05 0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 9 1 -0.03 -0.03 0.21 0.05 -0.09 -0.15 -0.23 0.04 -0.24 10 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 11 6 -0.01 0.05 -0.03 0.17 0.01 0.02 0.08 -0.05 0.04 12 1 0.17 -0.03 -0.41 0.29 -0.01 -0.28 -0.13 0.15 0.09 13 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 14 1 -0.17 0.06 0.26 0.12 0.01 0.27 0.38 -0.06 -0.02 15 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 16 1 0.17 -0.03 -0.41 -0.29 0.01 0.28 0.13 -0.15 -0.09 7 8 9 AU AG AU Frequencies -- 470.7814 632.8114 679.9190 Red. masses -- 1.9478 1.5461 1.4708 Frc consts -- 0.2544 0.3648 0.4006 IR Inten -- 2.6624 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 1 -0.33 0.03 -0.18 0.05 0.01 -0.31 0.14 0.00 -0.28 3 1 -0.01 0.26 0.10 -0.05 0.09 0.50 -0.13 -0.02 0.48 4 6 0.10 0.06 0.00 0.03 0.01 -0.05 -0.03 -0.03 0.05 5 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 6 1 0.06 0.28 -0.05 -0.08 0.18 -0.06 -0.17 0.13 0.04 7 6 0.10 0.06 0.00 -0.03 -0.01 0.05 -0.03 -0.03 0.05 8 1 0.06 0.28 -0.05 0.08 -0.18 0.06 -0.17 0.13 0.04 9 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 10 6 0.00 -0.13 0.01 -0.08 0.04 0.10 0.04 0.01 -0.12 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 12 1 -0.03 -0.12 0.10 -0.03 0.03 -0.22 -0.01 0.02 0.19 13 1 -0.01 0.26 0.10 0.05 -0.09 -0.50 -0.13 -0.02 0.48 14 1 -0.33 0.03 -0.18 -0.05 -0.01 0.31 0.14 0.00 -0.28 15 6 0.00 -0.13 0.01 0.08 -0.04 -0.10 0.04 0.01 -0.12 16 1 -0.03 -0.12 0.10 0.03 -0.03 0.22 -0.01 0.02 0.19 10 11 12 AU AU AG Frequencies -- 806.0035 946.8203 956.4451 Red. masses -- 1.2224 2.3231 1.5510 Frc consts -- 0.4679 1.2270 0.8360 IR Inten -- 4.9982 0.4739 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 1 0.10 0.01 0.05 0.29 0.01 0.05 -0.35 -0.03 -0.11 3 1 0.01 -0.06 -0.10 -0.33 -0.39 -0.07 0.29 0.34 -0.08 4 6 -0.04 -0.05 -0.05 0.16 -0.07 0.05 -0.01 0.11 -0.07 5 1 -0.05 -0.02 0.46 0.17 -0.08 0.06 -0.18 0.11 -0.18 6 1 0.16 0.39 -0.26 0.19 -0.07 0.04 0.00 -0.07 -0.02 7 6 -0.04 -0.05 -0.05 0.16 -0.07 0.05 0.01 -0.11 0.07 8 1 0.16 0.39 -0.26 0.19 -0.07 0.04 0.00 0.07 0.02 9 1 -0.05 -0.02 0.46 0.17 -0.08 0.06 0.18 -0.11 0.18 10 6 0.00 0.01 0.04 -0.07 0.08 -0.03 -0.02 0.03 -0.03 11 6 0.02 0.01 0.00 -0.11 0.03 -0.03 -0.05 0.05 -0.03 12 1 0.09 0.01 0.00 0.04 0.08 0.00 0.22 0.03 0.06 13 1 0.01 -0.06 -0.10 -0.33 -0.39 -0.07 -0.29 -0.34 0.08 14 1 0.10 0.01 0.05 0.29 0.01 0.05 0.35 0.03 0.11 15 6 0.00 0.01 0.04 -0.07 0.08 -0.03 0.02 -0.03 0.03 16 1 0.09 0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 -0.06 13 14 15 AG AU AG Frequencies -- 975.4182 977.4501 1016.2447 Red. masses -- 1.3191 1.3376 1.8319 Frc consts -- 0.7395 0.7529 1.1147 IR Inten -- 0.0000 103.5722 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 1 -0.18 0.01 0.46 0.13 -0.01 -0.51 0.01 -0.02 -0.28 3 1 -0.10 0.05 0.46 0.12 -0.01 -0.44 -0.12 -0.04 0.12 4 6 0.01 0.02 0.01 0.00 0.00 0.00 0.16 0.04 0.04 5 1 -0.04 0.02 -0.06 0.00 0.00 -0.01 0.04 0.03 -0.22 6 1 0.06 -0.06 0.02 -0.02 -0.01 0.01 0.36 -0.27 0.08 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.16 -0.04 -0.04 8 1 -0.06 0.06 -0.02 -0.02 -0.01 0.01 -0.36 0.27 -0.08 9 1 0.04 -0.02 0.06 0.00 0.00 -0.01 -0.04 -0.03 0.22 10 6 0.01 0.00 -0.02 0.01 0.00 -0.03 0.03 -0.04 0.04 11 6 -0.03 0.01 0.11 -0.03 0.00 0.11 0.06 0.01 0.00 12 1 0.07 0.00 -0.01 0.01 0.00 -0.04 0.12 -0.04 0.28 13 1 0.10 -0.05 -0.46 0.12 -0.01 -0.44 0.12 0.04 -0.12 14 1 0.18 -0.01 -0.46 0.13 -0.01 -0.51 -0.01 0.02 0.28 15 6 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.03 0.04 -0.04 16 1 -0.07 0.00 0.01 0.01 0.00 -0.04 -0.12 0.04 -0.28 16 17 18 AG AU AG Frequencies -- 1035.5662 1047.2685 1056.8917 Red. masses -- 2.3630 1.1056 1.4085 Frc consts -- 1.4930 0.7144 0.9269 IR Inten -- 0.0000 19.7386 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 1 -0.06 -0.02 -0.30 -0.02 0.02 0.30 -0.10 0.00 0.20 3 1 0.05 0.14 0.25 0.05 -0.04 -0.27 0.06 0.01 -0.21 4 6 -0.14 -0.03 0.20 -0.01 0.00 0.00 0.02 0.00 0.08 5 1 -0.32 -0.03 0.04 0.06 -0.01 -0.03 -0.04 0.00 -0.08 6 1 -0.08 -0.18 0.22 -0.10 0.04 0.01 0.07 -0.12 0.09 7 6 0.14 0.03 -0.20 -0.01 0.00 0.00 -0.02 0.00 -0.08 8 1 0.08 0.18 -0.22 -0.10 0.04 0.01 -0.07 0.12 -0.09 9 1 0.32 0.03 -0.04 0.06 -0.01 -0.03 0.04 0.00 0.08 10 6 -0.02 0.00 0.02 0.02 -0.01 -0.06 -0.02 -0.01 0.10 11 6 -0.03 0.02 -0.02 0.00 0.01 0.01 0.01 0.01 -0.02 12 1 0.01 0.01 0.25 -0.08 0.01 0.55 0.22 -0.03 -0.55 13 1 -0.05 -0.14 -0.25 0.05 -0.04 -0.27 -0.06 -0.01 0.21 14 1 0.06 0.02 0.30 -0.02 0.02 0.30 0.10 0.00 -0.20 15 6 0.02 0.00 -0.02 0.02 -0.01 -0.06 0.02 0.01 -0.10 16 1 -0.01 -0.01 -0.25 -0.08 0.01 0.55 -0.22 0.03 0.55 19 20 21 AU AG AU Frequencies -- 1087.9181 1221.2881 1264.9316 Red. masses -- 1.3317 2.1179 1.4106 Frc consts -- 0.9286 1.8612 1.3298 IR Inten -- 9.9096 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 1 0.30 0.04 0.03 0.27 0.04 0.07 0.14 0.02 0.02 3 1 -0.14 -0.19 0.00 -0.19 -0.23 -0.04 -0.13 -0.14 0.00 4 6 -0.06 0.03 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.03 5 1 0.29 -0.01 -0.12 -0.22 0.15 -0.26 -0.39 0.10 -0.04 6 1 -0.29 0.06 0.04 -0.05 -0.16 0.12 0.47 -0.12 -0.07 7 6 -0.06 0.03 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.03 8 1 -0.29 0.06 0.04 0.05 0.16 -0.12 0.47 -0.12 -0.07 9 1 0.29 -0.01 -0.12 0.22 -0.15 0.26 -0.39 0.10 -0.04 10 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 11 6 -0.01 0.05 -0.01 0.05 -0.06 0.01 -0.04 0.03 -0.01 12 1 0.38 -0.07 -0.04 -0.28 0.13 -0.08 0.07 -0.08 0.07 13 1 -0.14 -0.19 0.00 0.19 0.23 0.04 -0.13 -0.14 0.00 14 1 0.30 0.04 0.03 -0.27 -0.04 -0.07 0.14 0.02 0.02 15 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 16 1 0.38 -0.07 -0.04 0.28 -0.13 0.08 0.07 -0.08 0.07 22 23 24 AU AG AG Frequencies -- 1321.4758 1332.8914 1358.7546 Red. masses -- 1.2776 1.1038 1.2568 Frc consts -- 1.3146 1.1554 1.3671 IR Inten -- 1.3189 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 1 -0.07 -0.02 -0.04 0.08 0.02 0.02 -0.28 -0.07 -0.07 3 1 0.05 0.07 0.05 0.05 0.06 0.01 0.01 -0.01 0.00 4 6 -0.08 -0.01 0.04 0.03 0.03 0.04 0.02 0.03 0.01 5 1 0.47 -0.07 -0.13 0.38 -0.02 -0.17 0.08 0.02 -0.08 6 1 0.43 -0.04 -0.11 -0.48 -0.03 0.22 -0.14 -0.01 0.08 7 6 -0.08 -0.01 0.04 -0.03 -0.03 -0.04 -0.02 -0.03 -0.01 8 1 0.43 -0.04 -0.11 0.48 0.03 -0.22 0.14 0.01 -0.08 9 1 0.47 -0.07 -0.13 -0.38 0.02 0.17 -0.08 -0.02 0.08 10 6 -0.02 0.04 -0.04 0.02 0.00 -0.01 0.01 -0.06 0.00 11 6 0.01 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.07 0.00 12 1 0.16 0.04 0.06 0.16 0.00 0.07 -0.58 -0.08 -0.15 13 1 0.05 0.07 0.05 -0.05 -0.06 -0.01 -0.01 0.01 0.00 14 1 -0.07 -0.02 -0.04 -0.08 -0.02 -0.02 0.28 0.07 0.07 15 6 -0.02 0.04 -0.04 -0.02 0.00 0.01 -0.01 0.06 0.00 16 1 0.16 0.04 0.06 -0.16 0.00 -0.07 0.58 0.08 0.15 25 26 27 AU AG AG Frequencies -- 1361.7721 1389.8540 1493.7885 Red. masses -- 1.2227 1.3256 1.1766 Frc consts -- 1.3360 1.5087 1.5468 IR Inten -- 1.4717 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 1 -0.29 -0.07 -0.07 -0.06 0.00 0.01 0.41 -0.02 0.11 3 1 -0.03 -0.05 -0.01 -0.04 -0.07 -0.03 0.23 0.42 0.05 4 6 0.02 0.02 -0.01 0.11 -0.04 -0.02 0.02 0.01 -0.01 5 1 -0.20 0.05 0.01 -0.49 0.03 0.25 -0.07 0.01 0.13 6 1 -0.07 0.01 0.03 -0.39 -0.01 0.14 0.04 -0.13 0.04 7 6 0.02 0.02 -0.01 -0.11 0.04 0.02 -0.02 -0.01 0.01 8 1 -0.07 0.01 0.03 0.39 0.01 -0.14 -0.04 0.13 -0.04 9 1 -0.20 0.05 0.01 0.49 -0.03 -0.25 0.07 -0.01 -0.13 10 6 0.01 0.05 0.01 -0.01 0.00 -0.01 0.08 0.01 0.02 11 6 -0.03 -0.07 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 12 1 0.56 0.07 0.15 0.06 0.00 0.00 -0.18 0.01 -0.06 13 1 -0.03 -0.05 -0.01 0.04 0.07 0.03 -0.23 -0.42 -0.05 14 1 -0.29 -0.07 -0.07 0.06 0.00 -0.01 -0.41 0.02 -0.11 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.08 -0.01 -0.02 16 1 0.56 0.07 0.15 -0.06 0.00 0.00 0.18 -0.01 0.06 28 29 30 AU AG AU Frequencies -- 1497.5253 1527.6740 1540.7650 Red. masses -- 1.1821 1.1001 1.1013 Frc consts -- 1.5619 1.5126 1.5404 IR Inten -- 2.4432 0.0000 8.5265 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 1 0.41 -0.02 0.11 -0.09 0.01 -0.02 0.06 0.00 0.01 3 1 0.23 0.43 0.05 -0.05 -0.10 -0.01 0.03 0.05 0.01 4 6 0.03 0.01 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.05 5 1 -0.08 0.02 0.07 0.20 0.02 0.45 -0.15 -0.03 -0.47 6 1 0.02 -0.08 0.03 0.02 -0.47 0.13 0.01 0.47 -0.14 7 6 0.03 0.01 0.00 0.03 -0.04 0.04 0.02 -0.04 0.05 8 1 0.02 -0.08 0.03 -0.02 0.47 -0.13 0.01 0.47 -0.14 9 1 -0.08 0.02 0.07 -0.20 -0.02 -0.45 -0.15 -0.03 -0.47 10 6 -0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 11 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.20 -0.01 0.06 0.03 0.00 -0.01 0.01 0.00 -0.02 13 1 0.23 0.43 0.05 0.05 0.10 0.01 0.03 0.05 0.01 14 1 0.41 -0.02 0.11 0.09 -0.01 0.02 0.06 0.00 0.01 15 6 -0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 16 1 0.20 -0.01 0.06 -0.03 0.00 0.01 0.01 0.00 -0.02 31 32 33 AG AU AG Frequencies -- 1724.5116 1728.0392 3017.2952 Red. masses -- 4.3790 4.4520 1.0600 Frc consts -- 7.6728 7.8327 5.6858 IR Inten -- 0.0000 19.4995 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 1 -0.31 0.17 -0.09 -0.31 0.17 -0.09 0.00 0.01 0.00 3 1 0.02 -0.33 0.02 0.03 -0.32 0.02 0.00 0.00 0.00 4 6 0.03 0.01 0.01 0.05 0.01 0.01 -0.01 0.01 -0.05 5 1 -0.10 0.01 -0.02 -0.13 0.02 0.00 -0.04 -0.33 0.00 6 1 0.11 -0.04 -0.01 0.08 -0.04 0.01 0.18 0.21 0.56 7 6 -0.03 -0.01 -0.01 0.05 0.01 0.01 0.01 -0.01 0.05 8 1 -0.11 0.04 0.01 0.08 -0.04 0.01 -0.18 -0.21 -0.56 9 1 0.10 -0.01 0.02 -0.13 0.02 0.00 0.04 0.33 0.00 10 6 0.26 0.10 0.07 -0.27 -0.10 -0.07 0.00 0.00 0.00 11 6 -0.22 -0.12 -0.06 0.22 0.12 0.06 0.00 0.00 0.00 12 1 -0.24 0.13 -0.07 0.25 -0.13 0.07 0.00 0.01 0.00 13 1 -0.02 0.33 -0.02 0.03 -0.32 0.02 0.00 0.00 0.00 14 1 0.31 -0.17 0.09 -0.31 0.17 -0.09 0.00 -0.01 0.00 15 6 -0.26 -0.10 -0.07 -0.27 -0.10 -0.07 0.00 0.00 0.00 16 1 0.24 -0.13 0.07 0.25 -0.13 0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3027.5166 3057.9169 3080.7072 Red. masses -- 1.0599 1.0965 1.1014 Frc consts -- 5.7238 6.0408 6.1588 IR Inten -- 59.2709 0.0000 36.5682 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 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 5 1 -0.04 -0.39 0.00 -0.06 -0.62 0.03 0.06 0.57 -0.03 6 1 0.17 0.19 0.53 -0.10 -0.09 -0.30 0.11 0.11 0.35 7 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 8 1 0.17 0.19 0.53 0.10 0.09 0.30 0.11 0.11 0.35 9 1 -0.04 -0.39 0.00 0.06 0.62 -0.03 0.06 0.57 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 37 38 39 AG AU AU Frequencies -- 3138.1853 3139.4599 3158.8626 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2805 6.2850 6.2850 IR Inten -- 0.0000 59.8784 13.7201 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 -0.11 0.00 0.00 -0.11 0.00 0.01 0.55 -0.01 3 1 -0.16 0.09 -0.04 -0.16 0.09 -0.04 0.34 -0.20 0.09 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.00 -0.01 -0.11 0.01 0.00 -0.01 0.00 6 1 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 -0.02 -0.02 -0.06 -0.01 0.00 -0.01 9 1 0.00 0.05 0.00 -0.01 -0.11 0.01 0.00 -0.01 0.00 10 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.01 0.02 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.01 12 1 -0.01 0.67 -0.02 0.01 -0.66 0.02 0.00 -0.19 0.01 13 1 0.16 -0.09 0.04 -0.16 0.09 -0.04 0.34 -0.20 0.09 14 1 0.00 0.11 0.00 0.00 -0.11 0.00 0.01 0.55 -0.01 15 6 0.00 0.06 0.00 0.00 0.06 0.00 0.01 0.02 0.00 16 1 0.01 -0.67 0.02 0.01 -0.66 0.02 0.00 -0.19 0.01 40 41 42 AG AG AU Frequencies -- 3159.0785 3243.7401 3243.7846 Red. masses -- 1.0691 1.1140 1.1140 Frc consts -- 6.2861 6.9058 6.9061 IR Inten -- 0.0000 0.0000 56.4226 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 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 3 1 0.33 -0.20 0.09 -0.47 0.25 -0.13 0.47 -0.25 0.13 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 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 12 1 0.00 0.19 -0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 13 1 -0.33 0.20 -0.09 0.47 -0.25 0.13 0.47 -0.25 0.13 14 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 15 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 -0.19 0.01 0.00 0.08 0.00 0.00 -0.09 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 111.322181359.498911380.57146 X 0.99999 -0.00054 0.00542 Y 0.00020 0.99809 0.06185 Z -0.00544 -0.06185 0.99807 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77805 0.06371 0.06274 Rotational constants (GHZ): 16.21187 1.32750 1.30724 Zero-point vibrational energy 376612.7 (Joules/Mol) 90.01260 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.01 113.65 165.97 321.56 510.63 (Kelvin) 579.00 677.35 910.47 978.25 1159.66 1362.26 1376.11 1403.41 1406.33 1462.15 1489.95 1506.78 1520.63 1565.27 1757.16 1819.95 1901.31 1917.73 1954.94 1959.28 1999.69 2149.23 2154.60 2197.98 2216.81 2481.18 2486.26 4341.21 4355.92 4399.65 4432.44 4515.14 4516.98 4544.89 4545.20 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= -234.447897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.594 25.096 83.953 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 17.986 Vibration 1 0.598 1.968 4.148 Vibration 2 0.600 1.963 3.916 Vibration 3 0.608 1.937 3.177 Vibration 4 0.649 1.805 1.931 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 0.376429D-51 -51.424317 -118.408866 Total V=0 0.359169D+15 14.555298 33.514813 Vib (Bot) 0.787099D-64 -64.103971 -147.604847 Vib (Bot) 1 0.293775D+01 0.468014 1.077643 Vib (Bot) 2 0.260770D+01 0.416257 0.958468 Vib (Bot) 3 0.177346D+01 0.248821 0.572931 Vib (Bot) 4 0.883734D+00 -0.053679 -0.123599 Vib (Bot) 5 0.518189D+00 -0.285512 -0.657415 Vib (Bot) 6 0.442116D+00 -0.354464 -0.816182 Vib (Bot) 7 0.358050D+00 -0.446057 -1.027083 Vib (V=0) 0.751009D+02 1.875645 4.318832 Vib (V=0) 1 0.347999D+01 0.541578 1.247030 Vib (V=0) 2 0.315520D+01 0.499027 1.149052 Vib (V=0) 3 0.234259D+01 0.369697 0.851259 Vib (V=0) 4 0.151537D+01 0.180520 0.415663 Vib (V=0) 5 0.122008D+01 0.086389 0.198919 Vib (V=0) 6 0.116743D+01 0.067232 0.154807 Vib (V=0) 7 0.111498D+01 0.047267 0.108836 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 -0.000049838 -0.000009205 0.000000462 2 1 0.000013890 0.000001678 -0.000004867 3 1 0.000019383 0.000009523 -0.000010211 4 6 -0.000102639 0.000069945 -0.000098505 5 1 0.000008745 -0.000022882 0.000021353 6 1 0.000002901 -0.000002544 0.000021280 7 6 0.000102639 -0.000069945 0.000098505 8 1 -0.000002901 0.000002544 -0.000021280 9 1 -0.000008745 0.000022882 -0.000021353 10 6 -0.000108703 0.000027179 -0.000063404 11 6 0.000049838 0.000009205 -0.000000462 12 1 0.000027697 -0.000005606 0.000023674 13 1 -0.000019383 -0.000009523 0.000010211 14 1 -0.000013890 -0.000001678 0.000004867 15 6 0.000108703 -0.000027179 0.000063404 16 1 -0.000027697 0.000005606 -0.000023674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108703 RMS 0.000044697 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 0.31148 0.43128 Eigenvalues --- 0.51045 0.57955 0.58248 0.68742 0.74374 Eigenvalues --- 0.81381 0.82300 0.83811 0.95222 0.96607 Eigenvalues --- 1.48415 1.48440 Angle between quadratic step and forces= 69.00 degrees. ClnCor: largest displacement from symmetrization is 9.64D-12 for atom 14. 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 0.00013 0.00013 5.68252 Y1 0.42731 -0.00001 0.00000 -0.00002 -0.00002 0.42729 Z1 0.25483 0.00000 0.00000 0.00004 0.00011 0.25495 X2 5.74691 0.00001 0.00000 0.00031 0.00030 5.74721 Y2 2.48161 0.00000 0.00000 -0.00002 -0.00002 2.48159 Z2 0.21769 0.00000 0.00000 -0.00044 -0.00036 0.21733 X3 7.43165 0.00002 0.00000 0.00041 0.00040 7.43205 Y3 -0.52846 0.00001 0.00000 0.00025 0.00025 -0.52821 Z3 0.74270 -0.00001 0.00000 -0.00029 -0.00019 0.74251 X4 1.06302 -0.00010 0.00000 -0.00007 -0.00006 1.06296 Y4 0.33824 0.00007 0.00000 0.00018 0.00018 0.33842 Z4 -0.95626 -0.00010 0.00000 0.00000 0.00001 -0.95625 X5 1.26578 0.00001 0.00000 0.00012 0.00013 1.26591 Y5 2.40156 -0.00002 0.00000 0.00010 0.00010 2.40166 Z5 -1.06275 0.00002 0.00000 0.00049 0.00051 -1.06224 X6 0.46264 0.00000 0.00000 0.00017 0.00020 0.46284 Y6 -0.30176 0.00000 0.00000 0.00014 0.00014 -0.30162 Z6 -2.84128 0.00002 0.00000 0.00003 0.00003 -2.84125 X7 -1.06302 0.00010 0.00000 0.00007 0.00006 -1.06296 Y7 -0.33824 -0.00007 0.00000 -0.00018 -0.00018 -0.33842 Z7 0.95626 0.00010 0.00000 0.00000 -0.00001 0.95625 X8 -0.46264 0.00000 0.00000 -0.00017 -0.00020 -0.46284 Y8 0.30176 0.00000 0.00000 -0.00014 -0.00014 0.30162 Z8 2.84128 -0.00002 0.00000 -0.00003 -0.00003 2.84125 X9 -1.26578 -0.00001 0.00000 -0.00012 -0.00013 -1.26591 Y9 -2.40156 0.00002 0.00000 -0.00010 -0.00010 -2.40166 Z9 1.06275 -0.00002 0.00000 -0.00049 -0.00051 1.06224 X10 -3.56376 -0.00011 0.00000 -0.00012 -0.00013 -3.56389 Y10 0.84566 0.00003 0.00000 0.00002 0.00002 0.84568 Z10 0.28038 -0.00006 0.00000 -0.00037 -0.00041 0.27997 X11 -5.68239 0.00005 0.00000 -0.00013 -0.00013 -5.68252 Y11 -0.42731 0.00001 0.00000 0.00002 0.00002 -0.42729 Z11 -0.25483 0.00000 0.00000 -0.00004 -0.00011 -0.25495 X12 -3.58479 0.00003 0.00000 0.00043 0.00043 -3.58436 Y12 2.90759 -0.00001 0.00000 0.00001 0.00001 2.90760 Z12 0.21754 0.00002 0.00000 -0.00009 -0.00014 0.21740 X13 -7.43165 -0.00002 0.00000 -0.00041 -0.00040 -7.43205 Y13 0.52846 -0.00001 0.00000 -0.00025 -0.00025 0.52821 Z13 -0.74270 0.00001 0.00000 0.00029 0.00019 -0.74251 X14 -5.74691 -0.00001 0.00000 -0.00031 -0.00030 -5.74721 Y14 -2.48161 0.00000 0.00000 0.00002 0.00002 -2.48159 Z14 -0.21769 0.00000 0.00000 0.00044 0.00036 -0.21733 X15 3.56376 0.00011 0.00000 0.00012 0.00013 3.56389 Y15 -0.84566 -0.00003 0.00000 -0.00002 -0.00002 -0.84568 Z15 -0.28038 0.00006 0.00000 0.00037 0.00041 -0.27997 X16 3.58479 -0.00003 0.00000 -0.00043 -0.00043 3.58436 Y16 -2.90759 0.00001 0.00000 -0.00001 -0.00001 -2.90760 Z16 -0.21754 -0.00002 0.00000 0.00009 0.00014 -0.21740 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.794073D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP11|Freq|RB3LYP|6-31G|C6H10|CBL08|09-Dec-2010|0||# fre q b3lyp/6-31g geom=connectivity||frequency analysis||0,1|C,3.006991,0. 226121,0.134851|H,3.041134,1.313213,0.115198|H,3.932659,-0.279651,0.39 3019|C,0.562524,0.178988,-0.506031|H,0.66982,1.270852,-0.562383|H,0.24 4818,-0.159686,-1.503543|C,-0.562524,-0.178988,0.506031|H,-0.244818,0. 159686,1.503543|H,-0.66982,-1.270852,0.562383|C,-1.885862,0.447506,0.1 4837|C,-3.006991,-0.226121,-0.134851|H,-1.89699,1.538629,0.115117|H,-3 .932659,0.279651,-0.393019|H,-3.041134,-1.313213,-0.115198|C,1.885862, -0.447506,-0.14837|H,1.89699,-1.538629,-0.115117||Version=IA32W-G09Rev B.01|State=1-AG|HF=-234.5596966|RMSD=1.911e-009|RMSF=4.470e-005|ZeroPo int=0.1434442|Thermal=0.1507446|Dipole=0.,0.,0.|DipoleDeriv=-0.1476658 ,-0.0619561,0.0780359,-0.0356673,0.1037,-0.0366844,0.0559364,-0.025391 7,-0.3202604,0.0590902,0.0290771,-0.0265728,-0.0090419,-0.1215246,0.00 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 16:04:29 2010.