Entering Link 1 = C:\G09W\l1.exe PID= 3424. 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 05-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\HEXA_ALF_ANTI3_freq.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.01049 0.119 0.20028 H 3.061 1.1359 0.58332 H 3.92829 -0.45945 0.24937 C 1.88012 -0.3862 -0.30744 H 1.875 -1.41224 -0.68022 C 0.56653 0.34681 -0.404 H 0.68874 1.37957 -0.05012 H 0.2481 0.40791 -1.45542 C -0.56653 -0.34681 0.404 H -0.2481 -0.40791 1.45542 H -0.68874 -1.37957 0.05012 C -1.88012 0.3862 0.30744 H -1.875 1.41224 0.68022 C -3.01049 -0.119 -0.20028 H -3.061 -1.1359 -0.58332 H -3.92829 0.45945 -0.24937 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 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087819 0.000000 3 H 1.085988 1.846308 0.000000 4 C 1.338190 2.122431 2.123773 0.000000 5 H 2.099844 3.081585 2.447034 1.091677 0.000000 6 C 2.527845 2.796396 3.518293 1.507363 2.209674 7 H 2.653727 2.467434 3.737162 2.145585 3.098138 8 H 3.233510 3.549475 4.147575 2.147539 2.561381 9 C 3.612968 3.922948 4.498887 2.548289 2.876060 10 H 3.531489 3.754203 4.347351 2.763596 3.174457 11 H 3.994065 4.546691 4.712036 2.777350 2.665935 12 C 4.899073 5.005274 5.869931 3.887679 4.279106 13 H 5.076493 4.944671 6.112854 4.279106 4.887839 14 C 6.038980 6.249139 6.961662 4.899073 5.076493 15 H 6.249139 6.633318 7.071144 5.005274 4.944671 16 H 6.961662 7.071144 7.925841 5.869931 6.112854 6 7 8 9 10 6 C 0.000000 7 H 1.098525 0.000000 8 H 1.100273 1.764405 0.000000 9 C 1.554926 2.182275 2.165793 0.000000 10 H 2.165793 2.517821 3.063450 1.100273 0.000000 11 H 2.182275 3.085509 2.517821 1.098525 1.764405 12 C 2.548289 2.777350 2.763596 1.507363 2.147539 13 H 2.876060 2.665935 3.174457 2.209674 2.561381 14 C 3.612968 3.994065 3.531489 2.527845 3.233510 15 H 3.922948 4.546691 3.754203 2.796396 3.549475 16 H 4.498887 4.712036 4.347351 3.518293 4.147575 11 12 13 14 15 11 H 0.000000 12 C 2.145585 0.000000 13 H 3.098138 1.091677 0.000000 14 C 2.653727 1.338190 2.099844 0.000000 15 H 2.467434 2.122431 3.081585 1.087819 0.000000 16 H 3.737162 2.123773 2.447034 1.085988 1.846308 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 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2368197 1.3269295 1.3065266 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 210.9883897059 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) = -234.559716004 A.U. after 13 cycles Convg = 0.2467D-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= 7.72D+01 5.82D+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= 1.36D+01 9.64D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.94D-01 1.45D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-03 1.03D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.32D-05 6.68D-04. 13 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.10D-08 2.29D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.27D-11 7.41D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.24D-14 2.50D-08. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 62.37 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 -- -10.18546 -10.18544 -10.18323 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77187 -0.71273 -0.63347 Alpha occ. eigenvalues -- -0.55832 -0.54955 -0.47718 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40371 -0.40283 -0.38154 -0.35136 -0.33868 Alpha occ. eigenvalues -- -0.32995 -0.26065 -0.24747 Alpha virt. eigenvalues -- 0.01861 0.02595 0.10949 0.11307 0.12771 Alpha virt. eigenvalues -- 0.14646 0.15075 0.15751 0.18699 0.18721 Alpha virt. eigenvalues -- 0.19156 0.20515 0.24128 0.29705 0.31281 Alpha virt. eigenvalues -- 0.37519 0.37799 0.51111 0.53621 0.54644 Alpha virt. eigenvalues -- 0.55113 0.56887 0.59169 0.62522 0.62978 Alpha virt. eigenvalues -- 0.66091 0.67264 0.70886 0.71121 0.71908 Alpha virt. eigenvalues -- 0.76229 0.79247 0.81440 0.85468 0.87027 Alpha virt. eigenvalues -- 0.90296 0.90679 0.94148 0.95226 0.96381 Alpha virt. eigenvalues -- 0.96968 0.99076 1.00348 1.03547 1.14082 Alpha virt. eigenvalues -- 1.22036 1.23439 1.36509 1.37151 1.41491 Alpha virt. eigenvalues -- 1.61978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999716 0.374861 0.365956 0.648083 -0.045457 -0.038226 2 H 0.374861 0.585068 -0.041591 -0.040162 0.005557 -0.011371 3 H 0.365956 -0.041591 0.581283 -0.026316 -0.007379 0.004762 4 C 0.648083 -0.040162 -0.026316 4.860282 0.370671 0.346877 5 H -0.045457 0.005557 -0.007379 0.370671 0.609047 -0.053895 6 C -0.038226 -0.011371 0.004762 0.346877 -0.053895 5.139125 7 H -0.005167 0.006143 0.000114 -0.044647 0.005021 0.374514 8 H 0.000837 0.000182 -0.000208 -0.036574 -0.002128 0.366656 9 C -0.001137 0.000189 -0.000107 -0.043386 -0.002150 0.303309 10 H 0.001670 0.000070 -0.000053 0.000635 -0.000237 -0.046750 11 H 0.000087 0.000015 0.000008 -0.001586 0.003900 -0.041868 12 C -0.000073 -0.000004 0.000002 0.004854 0.000061 -0.043386 13 H 0.000001 -0.000001 0.000000 0.000061 0.000004 -0.002150 14 C 0.000000 0.000000 0.000000 -0.000073 0.000001 -0.001137 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C -0.005167 0.000837 -0.001137 0.001670 0.000087 -0.000073 2 H 0.006143 0.000182 0.000189 0.000070 0.000015 -0.000004 3 H 0.000114 -0.000208 -0.000107 -0.000053 0.000008 0.000002 4 C -0.044647 -0.036574 -0.043386 0.000635 -0.001586 0.004854 5 H 0.005021 -0.002128 -0.002150 -0.000237 0.003900 0.000061 6 C 0.374514 0.366656 0.303309 -0.046750 -0.041868 -0.043386 7 H 0.608803 -0.036540 -0.041868 -0.004787 0.005275 -0.001586 8 H -0.036540 0.606881 -0.046750 0.006205 -0.004787 0.000635 9 C -0.041868 -0.046750 5.139125 0.366656 0.374514 0.346877 10 H -0.004787 0.006205 0.366656 0.606881 -0.036540 -0.036574 11 H 0.005275 -0.004787 0.374514 -0.036540 0.608803 -0.044647 12 C -0.001586 0.000635 0.346877 -0.036574 -0.044647 4.860282 13 H 0.003900 -0.000237 -0.053895 -0.002128 0.005021 0.370671 14 C 0.000087 0.001670 -0.038226 0.000837 -0.005167 0.648083 15 H 0.000015 0.000070 -0.011371 0.000182 0.006143 -0.040162 16 H 0.000008 -0.000053 0.004762 -0.000208 0.000114 -0.026316 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000061 -0.000073 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002150 -0.001137 0.000189 -0.000107 7 H 0.003900 0.000087 0.000015 0.000008 8 H -0.000237 0.001670 0.000070 -0.000053 9 C -0.053895 -0.038226 -0.011371 0.004762 10 H -0.002128 0.000837 0.000182 -0.000208 11 H 0.005021 -0.005167 0.006143 0.000114 12 C 0.370671 0.648083 -0.040162 -0.026316 13 H 0.609047 -0.045457 0.005557 -0.007379 14 C -0.045457 4.999716 0.374861 0.365956 15 H 0.005557 0.374861 0.585068 -0.041591 16 H -0.007379 0.365956 -0.041591 0.581283 Mulliken atomic charges: 1 1 C -0.301151 2 H 0.121042 3 H 0.123529 4 C -0.038718 5 H 0.116984 6 C -0.296541 7 H 0.130715 8 H 0.144141 9 C -0.296541 10 H 0.144141 11 H 0.130715 12 C -0.038718 13 H 0.116984 14 C -0.301151 15 H 0.121042 16 H 0.123529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056581 4 C 0.078266 6 C -0.021685 9 C -0.021685 12 C 0.078266 14 C -0.056581 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121382 2 H 0.025744 3 H 0.019576 4 C 0.064206 5 H -0.006302 6 C 0.085260 7 H -0.032696 8 H -0.034407 9 C 0.085260 10 H -0.034407 11 H -0.032696 12 C 0.064206 13 H -0.006302 14 C -0.121382 15 H 0.025744 16 H 0.019576 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076062 2 H 0.000000 3 H 0.000000 4 C 0.057904 5 H 0.000000 6 C 0.018157 7 H 0.000000 8 H 0.000000 9 C 0.018157 10 H 0.000000 11 H 0.000000 12 C 0.057904 13 H 0.000000 14 C -0.076062 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.4192 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= -38.5833 YY= -36.6558 ZZ= -40.0985 XY= -0.4936 XZ= 1.0432 YZ= 1.6931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1374 YY= 1.7901 ZZ= -1.6526 XY= -0.4936 XZ= 1.0432 YZ= 1.6931 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= -1049.2257 YYYY= -102.0565 ZZZZ= -86.0059 XXXY= -10.9274 XXXZ= 25.0411 YYYX= 5.1569 YYYZ= 0.2637 ZZZX= 0.6199 ZZZY= -3.5498 XXYY= -191.3794 XXZZ= -215.3325 YYZZ= -32.1403 XXYZ= 8.5186 YYXZ= 0.6987 ZZXY= 2.1489 N-N= 2.109883897059D+02 E-N=-9.647162282458D+02 KE= 2.331488557270D+02 Symmetry AG KE= 1.181514422004D+02 Symmetry AU KE= 1.149974135265D+02 Exact polarizability: 92.358 4.413 54.602 12.563 8.386 40.165 Approx polarizability: 116.323 12.985 77.184 23.641 15.816 56.703 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 --- -6.0616 -0.0012 -0.0009 -0.0006 6.9022 21.6613 Low frequencies --- 74.2612 82.5927 117.9263 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 -- 74.2612 82.5927 117.8908 Red. masses -- 2.7836 2.5969 2.4541 Frc consts -- 0.0090 0.0104 0.0201 IR Inten -- 0.0304 0.1025 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.21 -0.03 0.17 0.04 0.12 0.02 -0.10 2 1 -0.14 -0.13 0.41 -0.16 0.23 -0.11 0.23 0.07 -0.26 3 1 -0.07 -0.06 0.27 0.03 0.28 0.17 0.10 -0.02 -0.14 4 6 0.03 0.03 -0.09 0.05 -0.02 0.06 0.03 -0.01 0.13 5 1 0.10 0.10 -0.28 0.17 -0.08 0.20 -0.06 -0.06 0.28 6 6 0.03 0.03 -0.13 -0.01 -0.16 -0.10 0.06 0.04 0.13 7 1 0.02 0.03 -0.13 -0.12 -0.11 -0.18 0.06 -0.02 0.30 8 1 0.06 0.02 -0.14 0.04 -0.27 -0.12 0.19 0.23 0.10 9 6 0.03 0.03 -0.13 -0.01 -0.16 -0.10 -0.06 -0.04 -0.13 10 1 0.06 0.02 -0.14 0.04 -0.27 -0.12 -0.19 -0.23 -0.10 11 1 0.02 0.03 -0.13 -0.12 -0.11 -0.18 -0.06 0.02 -0.30 12 6 0.03 0.03 -0.09 0.05 -0.02 0.06 -0.03 0.01 -0.13 13 1 0.10 0.10 -0.28 0.17 -0.08 0.20 0.06 0.06 -0.28 14 6 -0.06 -0.06 0.21 -0.03 0.17 0.04 -0.12 -0.02 0.10 15 1 -0.14 -0.13 0.41 -0.16 0.23 -0.11 -0.23 -0.07 0.26 16 1 -0.07 -0.06 0.27 0.03 0.28 0.17 -0.10 0.02 0.14 4 5 6 AU AG AG Frequencies -- 225.1222 355.4461 402.3479 Red. masses -- 1.7798 2.5522 1.9826 Frc consts -- 0.0531 0.1900 0.1891 IR Inten -- 0.1784 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.17 0.00 0.02 0.08 -0.06 0.02 2 1 0.17 0.04 -0.27 0.12 -0.09 0.26 0.38 -0.06 -0.04 3 1 -0.09 -0.19 0.21 0.21 0.05 -0.17 -0.09 -0.33 0.03 4 6 -0.04 -0.02 0.10 0.17 0.00 -0.04 -0.02 0.15 0.03 5 1 -0.17 -0.12 0.39 0.30 0.09 -0.27 -0.12 0.10 0.14 6 6 0.02 0.08 -0.11 0.07 -0.08 -0.03 -0.06 0.06 -0.06 7 1 0.03 0.10 -0.18 0.06 -0.03 -0.17 -0.23 0.13 -0.20 8 1 0.10 0.00 -0.14 0.10 -0.22 -0.05 -0.09 -0.16 -0.06 9 6 0.02 0.08 -0.11 -0.07 0.08 0.03 0.06 -0.06 0.06 10 1 0.10 0.00 -0.14 -0.10 0.22 0.05 0.09 0.16 0.06 11 1 0.03 0.10 -0.18 -0.06 0.03 0.17 0.23 -0.13 0.20 12 6 -0.04 -0.02 0.10 -0.17 0.00 0.04 0.02 -0.15 -0.03 13 1 -0.17 -0.12 0.39 -0.30 -0.09 0.27 0.12 -0.10 -0.14 14 6 0.01 -0.05 0.01 -0.17 0.00 -0.02 -0.08 0.06 -0.02 15 1 0.17 0.04 -0.27 -0.12 0.09 -0.26 -0.38 0.06 0.04 16 1 -0.09 -0.19 0.21 -0.21 -0.05 0.17 0.09 0.33 -0.03 7 8 9 AU AG AU Frequencies -- 471.9649 633.0702 680.1855 Red. masses -- 1.9514 1.5413 1.4673 Frc consts -- 0.2561 0.3640 0.4000 IR Inten -- 2.6797 0.0000 25.1089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.02 2 1 -0.33 0.10 -0.16 -0.05 -0.12 0.29 0.14 0.10 -0.26 3 1 0.00 0.21 0.19 0.05 0.10 -0.49 -0.13 -0.20 0.44 4 6 0.00 -0.12 -0.04 -0.08 0.00 0.11 0.04 0.06 -0.11 5 1 -0.04 -0.15 0.05 -0.03 0.11 -0.19 -0.01 -0.05 0.19 6 6 0.10 0.06 0.03 -0.03 -0.03 0.04 -0.03 -0.04 0.03 7 1 0.30 -0.02 0.19 -0.11 0.03 -0.11 -0.06 -0.09 0.18 8 1 0.06 0.28 0.05 0.08 -0.19 -0.01 -0.17 0.11 0.09 9 6 0.10 0.06 0.03 0.03 0.03 -0.04 -0.03 -0.04 0.03 10 1 0.06 0.28 0.05 -0.08 0.19 0.01 -0.17 0.11 0.09 11 1 0.30 -0.02 0.19 0.11 -0.03 0.11 -0.06 -0.09 0.18 12 6 0.00 -0.12 -0.04 0.08 0.00 -0.11 0.04 0.06 -0.11 13 1 -0.04 -0.15 0.05 0.03 -0.11 0.19 -0.01 -0.05 0.19 14 6 -0.10 0.03 -0.01 0.03 0.00 0.03 0.01 0.00 0.02 15 1 -0.33 0.10 -0.16 0.05 0.12 -0.29 0.14 0.10 -0.26 16 1 0.00 0.21 0.19 -0.05 -0.10 0.49 -0.13 -0.20 0.44 10 11 12 AU AU AG Frequencies -- 805.9456 946.9968 956.6737 Red. masses -- 1.2230 2.3263 1.5518 Frc consts -- 0.4680 1.2292 0.8368 IR Inten -- 5.0395 0.4246 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.11 0.04 -0.02 0.05 -0.06 0.01 2 1 0.10 -0.01 0.05 0.29 -0.01 0.06 -0.34 0.02 -0.12 3 1 0.01 -0.02 -0.12 -0.34 -0.33 -0.20 0.29 0.34 0.05 4 6 0.00 0.00 0.04 -0.07 0.08 0.00 0.02 -0.04 0.01 5 1 0.08 0.01 0.01 0.04 0.07 0.04 -0.22 -0.01 -0.07 6 6 -0.04 -0.03 -0.07 0.16 -0.09 0.02 -0.01 0.13 -0.03 7 1 -0.05 -0.19 0.42 0.17 -0.10 0.03 -0.18 0.18 -0.13 8 1 0.16 0.46 -0.10 0.19 -0.08 0.01 0.00 -0.06 -0.04 9 6 -0.04 -0.03 -0.07 0.16 -0.09 0.02 0.01 -0.13 0.03 10 1 0.16 0.46 -0.10 0.19 -0.08 0.01 0.00 0.06 0.04 11 1 -0.05 -0.19 0.42 0.17 -0.10 0.03 0.18 -0.18 0.13 12 6 0.00 0.00 0.04 -0.07 0.08 0.00 -0.02 0.04 -0.01 13 1 0.08 0.01 0.01 0.04 0.07 0.04 0.22 0.01 0.07 14 6 0.02 0.01 0.01 -0.11 0.04 -0.02 -0.05 0.06 -0.01 15 1 0.10 -0.01 0.05 0.29 -0.01 0.06 0.34 -0.02 0.12 16 1 0.01 -0.02 -0.12 -0.34 -0.33 -0.20 -0.29 -0.34 -0.05 13 14 15 AG AU AG Frequencies -- 976.3990 978.4306 1016.5944 Red. masses -- 1.3196 1.3386 1.8324 Frc consts -- 0.7412 0.7550 1.1157 IR Inten -- 0.0000 102.9615 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.11 0.03 0.04 -0.11 0.06 0.01 0.00 2 1 0.19 0.16 -0.42 -0.13 -0.17 0.47 -0.01 -0.09 0.27 3 1 0.10 0.12 -0.45 -0.12 -0.16 0.42 0.11 0.08 -0.10 4 6 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 -0.05 0.02 5 1 0.07 0.00 -0.01 -0.01 -0.01 0.03 0.12 -0.14 0.24 6 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.16 -0.02 -0.06 7 1 0.04 -0.04 0.05 0.00 0.00 0.01 -0.04 -0.11 0.19 8 1 -0.06 0.07 0.00 0.02 0.01 -0.01 -0.36 0.29 0.03 9 6 0.01 0.01 0.02 0.00 0.00 0.00 0.16 0.02 0.06 10 1 0.06 -0.07 0.00 0.02 0.01 -0.01 0.36 -0.29 -0.03 11 1 -0.04 0.04 -0.05 0.00 0.00 0.01 0.04 0.11 -0.19 12 6 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.02 0.05 -0.02 13 1 -0.07 0.00 0.01 -0.01 -0.01 0.03 -0.12 0.14 -0.24 14 6 0.03 0.03 -0.11 0.03 0.04 -0.11 -0.06 -0.01 0.00 15 1 -0.19 -0.16 0.42 -0.13 -0.17 0.47 0.01 0.09 -0.27 16 1 -0.10 -0.12 0.45 -0.12 -0.16 0.42 -0.11 -0.08 0.10 16 17 18 AG AU AG Frequencies -- 1036.0707 1047.8708 1057.5425 Red. masses -- 2.3678 1.1046 1.4039 Frc consts -- 1.4976 0.7146 0.9251 IR Inten -- 0.0000 20.0683 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.02 2 1 -0.05 0.09 -0.29 0.02 0.10 -0.29 -0.10 -0.08 0.19 3 1 0.05 0.04 0.28 -0.05 -0.06 0.26 0.06 0.09 -0.19 4 6 0.02 0.00 -0.02 -0.02 -0.01 0.06 0.02 0.05 -0.09 5 1 0.00 0.08 -0.23 0.08 0.20 -0.52 -0.22 -0.17 0.52 6 6 -0.14 -0.10 0.17 0.01 0.00 0.00 0.01 -0.03 0.07 7 1 -0.33 -0.04 0.04 -0.06 0.00 0.03 -0.05 0.03 -0.08 8 1 -0.08 -0.25 0.14 0.10 -0.04 -0.03 0.07 -0.14 0.04 9 6 0.14 0.10 -0.17 0.01 0.00 0.00 -0.01 0.03 -0.07 10 1 0.08 0.25 -0.14 0.10 -0.04 -0.03 -0.07 0.14 -0.04 11 1 0.33 0.04 -0.04 -0.06 0.00 0.03 0.05 -0.03 0.08 12 6 -0.02 0.00 0.02 -0.02 -0.01 0.06 -0.02 -0.05 0.09 13 1 0.00 -0.08 0.23 0.08 0.20 -0.52 0.22 0.17 -0.52 14 6 -0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.02 15 1 0.05 -0.09 0.29 0.02 0.10 -0.29 0.10 0.08 -0.19 16 1 -0.05 -0.04 -0.28 -0.05 -0.06 0.26 -0.06 -0.09 0.19 19 20 21 AU AG AU Frequencies -- 1087.7719 1221.1523 1264.4791 Red. masses -- 1.3288 2.1156 1.4107 Frc consts -- 0.9264 1.8588 1.3290 IR Inten -- 10.1015 0.0000 1.2648 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 0.00 2 1 0.30 0.02 0.04 -0.27 -0.01 -0.07 0.14 0.01 0.02 3 1 -0.14 -0.18 -0.07 0.19 0.19 0.12 -0.13 -0.13 -0.05 4 6 0.02 -0.08 0.01 -0.06 0.13 0.03 0.05 -0.07 -0.05 5 1 0.38 -0.05 -0.07 -0.27 0.15 -0.02 0.07 -0.10 0.04 6 6 -0.05 0.04 -0.01 0.02 -0.13 -0.07 -0.03 0.05 0.05 7 1 0.29 0.04 -0.12 0.22 -0.24 0.19 -0.40 0.11 0.01 8 1 -0.29 0.04 0.06 0.05 0.19 -0.05 0.46 -0.09 -0.11 9 6 -0.05 0.04 -0.01 -0.02 0.13 0.07 -0.03 0.05 0.05 10 1 -0.29 0.04 0.06 -0.05 -0.19 0.05 0.46 -0.09 -0.11 11 1 0.29 0.04 -0.12 -0.22 0.24 -0.19 -0.40 0.11 0.01 12 6 0.02 -0.08 0.01 0.06 -0.13 -0.03 0.05 -0.07 -0.05 13 1 0.38 -0.05 -0.07 0.27 -0.15 0.02 0.07 -0.10 0.04 14 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.00 15 1 0.30 0.02 0.04 0.27 0.01 0.07 0.14 0.01 0.02 16 1 -0.14 -0.18 -0.07 -0.19 -0.19 -0.12 -0.13 -0.13 -0.05 22 23 24 AU AG AG Frequencies -- 1321.5246 1332.8626 1359.8755 Red. masses -- 1.2770 1.1035 1.2559 Frc consts -- 1.3140 1.1551 1.3684 IR Inten -- 1.3019 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 0.02 0.01 0.02 0.07 0.03 2 1 -0.07 0.00 -0.05 0.08 0.01 0.03 0.28 0.03 0.09 3 1 0.05 0.05 0.07 0.05 0.05 0.03 0.00 0.01 0.00 4 6 -0.02 0.05 -0.02 -0.02 0.00 0.01 0.01 -0.06 -0.02 5 1 0.16 0.01 0.07 -0.15 0.03 -0.06 -0.58 -0.01 -0.16 6 6 -0.08 -0.02 0.04 0.03 0.01 0.04 -0.02 -0.02 -0.02 7 1 0.46 -0.02 -0.14 0.39 0.05 -0.17 -0.08 -0.04 0.07 8 1 0.44 0.00 -0.12 -0.47 -0.10 0.19 0.14 0.04 -0.07 9 6 -0.08 -0.02 0.04 -0.03 -0.01 -0.04 0.02 0.02 0.02 10 1 0.44 0.00 -0.12 0.47 0.10 -0.19 -0.14 -0.04 0.07 11 1 0.46 -0.02 -0.14 -0.39 -0.05 0.17 0.08 0.04 -0.07 12 6 -0.02 0.05 -0.02 0.02 0.00 -0.01 -0.01 0.06 0.02 13 1 0.16 0.01 0.07 0.15 -0.03 0.06 0.58 0.01 0.16 14 6 0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.02 -0.07 -0.03 15 1 -0.07 0.00 -0.05 -0.08 -0.01 -0.03 -0.28 -0.03 -0.09 16 1 0.05 0.05 0.07 -0.05 -0.05 -0.03 0.00 -0.01 0.00 25 26 27 AU AG AG Frequencies -- 1362.6841 1389.1161 1494.3831 Red. masses -- 1.2242 1.3284 1.1762 Frc consts -- 1.3393 1.5102 1.5476 IR Inten -- 1.4853 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.03 0.01 0.00 0.00 -0.01 -0.02 -0.01 2 1 -0.29 -0.04 -0.09 0.06 0.00 -0.01 0.41 -0.06 0.10 3 1 -0.03 -0.04 -0.03 0.04 0.05 0.06 0.23 0.37 0.20 4 6 0.01 0.05 0.03 -0.01 0.00 -0.01 -0.08 0.00 -0.03 5 1 0.57 0.00 0.16 0.05 0.00 0.00 0.18 -0.04 0.05 6 6 0.02 0.02 0.00 -0.11 0.03 0.03 0.02 0.01 0.00 7 1 -0.19 0.04 0.03 0.48 0.05 -0.24 -0.06 -0.04 0.13 8 1 -0.07 0.00 0.03 0.40 0.06 -0.13 0.04 -0.14 -0.01 9 6 0.02 0.02 0.00 0.11 -0.03 -0.03 -0.02 -0.01 0.00 10 1 -0.07 0.00 0.03 -0.40 -0.06 0.13 -0.04 0.14 0.01 11 1 -0.19 0.04 0.03 -0.48 -0.05 0.24 0.06 0.04 -0.13 12 6 0.01 0.05 0.03 0.01 0.00 0.01 0.08 0.00 0.03 13 1 0.57 0.00 0.16 -0.05 0.00 0.00 -0.18 0.04 -0.05 14 6 -0.03 -0.06 -0.03 -0.01 0.00 0.00 0.01 0.02 0.01 15 1 -0.29 -0.04 -0.09 -0.06 0.00 0.01 -0.41 0.06 -0.10 16 1 -0.03 -0.04 -0.03 -0.04 -0.05 -0.06 -0.23 -0.37 -0.20 28 29 30 AU AG AU Frequencies -- 1498.1699 1527.9012 1540.7490 Red. masses -- 1.1822 1.1007 1.1014 Frc consts -- 1.5634 1.5139 1.5406 IR Inten -- 2.4120 0.0000 8.5268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.41 0.07 -0.09 -0.10 0.01 -0.01 -0.06 0.01 0.00 3 1 -0.24 -0.38 -0.20 -0.05 -0.08 -0.05 -0.03 -0.05 -0.03 4 6 0.07 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 0.03 -0.05 -0.03 0.00 0.01 -0.01 0.00 0.02 6 6 -0.03 -0.01 0.00 -0.03 0.05 -0.02 -0.02 0.05 -0.03 7 1 0.08 0.01 -0.08 0.20 -0.15 0.42 0.15 -0.15 0.45 8 1 -0.02 0.09 0.00 0.02 -0.48 -0.05 -0.01 -0.49 -0.05 9 6 -0.03 -0.01 0.00 0.03 -0.05 0.02 -0.02 0.05 -0.03 10 1 -0.02 0.09 0.00 -0.02 0.48 0.05 -0.01 -0.49 -0.05 11 1 0.08 0.01 -0.08 -0.20 0.15 -0.42 0.15 -0.15 0.45 12 6 0.07 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 0.03 -0.05 0.03 0.00 -0.01 -0.01 0.00 0.02 14 6 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.41 0.07 -0.09 0.10 -0.01 0.01 -0.06 0.01 0.00 16 1 -0.24 -0.38 -0.20 0.05 0.08 0.05 -0.03 -0.05 -0.03 31 32 33 AG AU AG Frequencies -- 1725.0503 1728.5291 3017.5919 Red. masses -- 4.3691 4.4430 1.0600 Frc consts -- 7.6603 7.8213 5.6868 IR Inten -- 0.0000 19.5041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.09 0.10 -0.22 -0.09 -0.10 0.00 0.00 0.00 2 1 -0.31 0.20 -0.02 0.30 -0.19 0.02 0.00 0.01 0.00 3 1 0.02 -0.31 -0.10 -0.02 0.30 0.10 0.00 0.00 0.00 4 6 -0.26 -0.07 -0.10 0.27 0.07 0.10 0.00 0.00 0.00 5 1 0.24 -0.15 0.02 -0.25 0.15 -0.02 0.00 -0.01 0.00 6 6 0.03 0.00 0.01 -0.05 0.00 -0.01 -0.01 0.03 -0.04 7 1 -0.10 0.02 -0.01 0.13 -0.02 0.00 -0.04 -0.31 -0.12 8 1 0.11 -0.03 -0.02 -0.07 0.04 0.00 0.18 -0.02 0.59 9 6 -0.03 0.00 -0.01 -0.05 0.00 -0.01 0.01 -0.03 0.04 10 1 -0.11 0.03 0.02 -0.07 0.04 0.00 -0.18 0.02 -0.59 11 1 0.10 -0.02 0.01 0.13 -0.02 0.00 0.04 0.31 0.12 12 6 0.26 0.07 0.10 0.27 0.07 0.10 0.00 0.00 0.00 13 1 -0.24 0.15 -0.02 -0.25 0.15 -0.02 0.00 0.01 0.00 14 6 -0.22 -0.09 -0.10 -0.22 -0.09 -0.10 0.00 0.00 0.00 15 1 0.31 -0.20 0.02 0.30 -0.19 0.02 0.00 -0.01 0.00 16 1 -0.02 0.31 0.10 -0.02 0.30 0.10 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3027.7373 3058.2557 3081.0627 Red. masses -- 1.0599 1.0965 1.1014 Frc consts -- 5.7245 6.0424 6.1605 IR Inten -- 59.1011 0.0000 36.6200 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 0.06 0.02 0.00 -0.12 -0.04 6 6 -0.01 0.03 -0.03 0.01 0.05 0.04 -0.01 -0.04 -0.05 7 1 -0.05 -0.36 -0.14 -0.07 -0.58 -0.20 0.07 0.54 0.18 8 1 0.17 -0.02 0.56 -0.10 0.03 -0.31 0.11 -0.03 0.37 9 6 -0.01 0.03 -0.03 -0.01 -0.05 -0.04 -0.01 -0.04 -0.05 10 1 0.17 -0.02 0.56 0.10 -0.03 0.31 0.11 -0.03 0.37 11 1 -0.05 -0.36 -0.14 0.07 0.58 0.20 0.07 0.54 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 -0.12 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3138.4239 3139.7040 3158.8445 Red. masses -- 1.0822 1.0820 1.0693 Frc consts -- 6.2800 6.2845 6.2866 IR Inten -- 0.0000 59.8610 13.6545 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 0.02 2 1 0.00 0.10 0.04 0.00 0.10 0.04 -0.02 -0.51 -0.19 3 1 0.16 -0.10 0.01 0.16 -0.11 0.01 -0.33 0.22 -0.01 4 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 -0.01 -0.02 -0.01 5 1 0.00 0.63 0.23 0.00 0.62 0.22 0.00 0.18 0.07 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.04 0.02 0.01 0.10 0.03 0.00 0.01 0.00 8 1 0.01 0.00 0.04 0.02 -0.01 0.06 0.01 0.00 0.02 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 -0.04 0.02 -0.01 0.06 0.01 0.00 0.02 11 1 0.00 -0.04 -0.02 0.01 0.10 0.03 0.00 0.01 0.00 12 6 0.00 0.05 0.02 0.00 -0.05 -0.02 -0.01 -0.02 -0.01 13 1 0.00 -0.63 -0.23 0.00 0.62 0.22 0.00 0.18 0.07 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.02 15 1 0.00 -0.10 -0.04 0.00 0.10 0.04 -0.02 -0.51 -0.19 16 1 -0.16 0.10 -0.01 0.16 -0.11 0.01 -0.33 0.22 -0.01 40 41 42 AG AG AU Frequencies -- 3159.0598 3243.3764 3243.4221 Red. masses -- 1.0694 1.1139 1.1140 Frc consts -- 6.2876 6.9042 6.9045 IR Inten -- 0.0000 0.0000 56.5408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.02 0.51 0.19 0.03 0.40 0.15 -0.03 -0.40 -0.15 3 1 0.33 -0.22 0.01 -0.47 0.29 -0.03 0.47 -0.29 0.03 4 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.18 -0.07 0.00 0.08 0.03 0.00 -0.08 -0.03 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 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.18 0.07 0.00 -0.08 -0.03 0.00 -0.08 -0.03 14 6 0.04 0.03 0.02 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.02 -0.51 -0.19 -0.03 -0.40 -0.15 -0.03 -0.40 -0.15 16 1 -0.33 0.22 -0.01 0.47 -0.29 0.03 0.47 -0.29 0.03 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 111.151151360.088271381.32758 X 0.99991 0.01314 0.00379 Y -0.01134 0.95191 -0.30618 Z -0.00763 0.30611 0.95197 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77924 0.06368 0.06270 Rotational constants (GHZ): 16.23682 1.32693 1.30653 Zero-point vibrational energy 376746.7 (Joules/Mol) 90.04463 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.85 118.83 169.62 323.90 511.41 (Kelvin) 578.89 679.05 910.85 978.63 1159.57 1362.52 1376.44 1404.82 1407.74 1462.65 1490.67 1507.65 1521.57 1565.06 1756.96 1819.30 1901.38 1917.69 1956.56 1960.60 1998.63 2150.08 2155.53 2198.31 2216.79 2481.96 2486.96 4341.64 4356.23 4400.14 4432.96 4515.49 4517.33 4544.87 4545.18 4666.49 4666.56 Zero-point correction= 0.143495 (Hartree/Particle) Thermal correction to Energy= 0.150771 Thermal correction to Enthalpy= 0.151715 Thermal correction to Gibbs Free Energy= 0.111951 Sum of electronic and zero-point Energies= -234.416221 Sum of electronic and thermal Energies= -234.408945 Sum of electronic and thermal Enthalpies= -234.408001 Sum of electronic and thermal Free Energies= -234.447765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.610 25.077 83.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.837 Vibrational 92.833 19.116 17.725 Vibration 1 0.599 1.966 4.037 Vibration 2 0.600 1.961 3.828 Vibration 3 0.608 1.934 3.135 Vibration 4 0.650 1.803 1.918 Vibration 5 0.731 1.564 1.142 Vibration 6 0.768 1.465 0.954 Vibration 7 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.320937D-51 -51.493580 -118.568349 Total V=0 0.323230D+15 14.509511 33.409384 Vib (Bot) 0.671255D-64 -64.173112 -147.764052 Vib (Bot) 1 0.277561D+01 0.443358 1.020870 Vib (Bot) 2 0.249247D+01 0.396629 0.913273 Vib (Bot) 3 0.173429D+01 0.239121 0.550596 Vib (Bot) 4 0.876745D+00 -0.057127 -0.131539 Vib (Bot) 5 0.517221D+00 -0.286324 -0.659286 Vib (Bot) 6 0.442228D+00 -0.354354 -0.815929 Vib (Bot) 7 0.356795D+00 -0.447581 -1.030593 Vib (V=0) 0.676050D+02 1.829979 4.213681 Vib (V=0) 1 0.332029D+01 0.521175 1.200051 Vib (V=0) 2 0.304212D+01 0.483177 1.112556 Vib (V=0) 3 0.230492D+01 0.362657 0.835048 Vib (V=0) 4 0.150930D+01 0.178775 0.411645 Vib (V=0) 5 0.121939D+01 0.086141 0.198348 Vib (V=0) 6 0.116751D+01 0.067260 0.154871 Vib (V=0) 7 0.111425D+01 0.046983 0.108181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163582D+06 5.213735 12.005069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016554 -0.000003431 -0.000005036 2 1 0.000003751 0.000003327 0.000003117 3 1 -0.000002299 0.000002088 0.000006816 4 6 -0.000015080 -0.000000601 -0.000005988 5 1 0.000000987 -0.000004906 0.000006005 6 6 0.000043264 0.000001333 -0.000036206 7 1 -0.000016184 -0.000006724 0.000003611 8 1 0.000001043 0.000006828 -0.000002023 9 6 -0.000043264 -0.000001333 0.000036206 10 1 -0.000001043 -0.000006828 0.000002023 11 1 0.000016184 0.000006724 -0.000003611 12 6 0.000015080 0.000000601 0.000005988 13 1 -0.000000987 0.000004906 -0.000006005 14 6 -0.000016554 0.000003431 0.000005036 15 1 -0.000003751 -0.000003327 -0.000003117 16 1 0.000002299 -0.000002088 -0.000006816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043264 RMS 0.000013359 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 --- 0.00055 0.00069 0.00127 0.00371 0.01181 Eigenvalues --- 0.01303 0.01507 0.02925 0.03049 0.03584 Eigenvalues --- 0.04776 0.05041 0.06271 0.06389 0.06891 Eigenvalues --- 0.07834 0.08483 0.09142 0.09183 0.12024 Eigenvalues --- 0.13592 0.14661 0.15802 0.17918 0.18013 Eigenvalues --- 0.21127 0.22427 0.24486 0.31161 0.43148 Eigenvalues --- 0.51084 0.57987 0.58251 0.68777 0.74359 Eigenvalues --- 0.81374 0.82319 0.83814 0.95205 0.96613 Eigenvalues --- 1.48485 1.48508 Angle between quadratic step and forces= 82.26 degrees. ClnCor: largest displacement from symmetrization is 1.04D-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 0.000004 -0.000001 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.68900 0.00002 0.00000 0.00045 0.00045 5.68945 Y1 0.22488 0.00000 0.00000 0.00011 0.00015 0.22503 Z1 0.37848 -0.00001 0.00000 -0.00031 -0.00031 0.37817 X2 5.78444 0.00000 0.00000 0.00092 0.00090 5.78534 Y2 2.14654 0.00000 0.00000 0.00033 0.00038 2.14692 Z2 1.10232 0.00000 0.00000 -0.00094 -0.00093 1.10138 X3 7.42339 0.00000 0.00000 0.00026 0.00027 7.42366 Y3 -0.86823 0.00000 0.00000 -0.00016 -0.00010 -0.86833 Z3 0.47124 0.00001 0.00000 -0.00010 -0.00009 0.47115 X4 3.55291 -0.00002 0.00000 0.00011 0.00012 3.55302 Y4 -0.72980 0.00000 0.00000 0.00007 0.00010 -0.72971 Z4 -0.58098 -0.00001 0.00000 0.00042 0.00042 -0.58056 X5 3.54323 0.00000 0.00000 -0.00023 -0.00021 3.54302 Y5 -2.66875 0.00000 0.00000 -0.00023 -0.00020 -2.66895 Z5 -1.28544 0.00001 0.00000 0.00120 0.00121 -1.28423 X6 1.07058 0.00004 0.00000 0.00023 0.00022 1.07081 Y6 0.65538 0.00000 0.00000 0.00022 0.00022 0.65560 Z6 -0.76345 -0.00004 0.00000 0.00033 0.00033 -0.76312 X7 1.30153 -0.00002 0.00000 -0.00008 -0.00010 1.30143 Y7 2.60701 -0.00001 0.00000 -0.00003 -0.00002 2.60699 Z7 -0.09472 0.00000 0.00000 0.00110 0.00110 -0.09362 X8 0.46885 0.00000 0.00000 0.00055 0.00054 0.46939 Y8 0.77085 0.00001 0.00000 0.00096 0.00096 0.77181 Z8 -2.75034 0.00000 0.00000 0.00027 0.00027 -2.75007 X9 -1.07058 -0.00004 0.00000 -0.00023 -0.00022 -1.07081 Y9 -0.65538 0.00000 0.00000 -0.00022 -0.00022 -0.65560 Z9 0.76345 0.00004 0.00000 -0.00033 -0.00033 0.76312 X10 -0.46885 0.00000 0.00000 -0.00055 -0.00054 -0.46939 Y10 -0.77085 -0.00001 0.00000 -0.00096 -0.00096 -0.77181 Z10 2.75034 0.00000 0.00000 -0.00027 -0.00027 2.75007 X11 -1.30153 0.00002 0.00000 0.00008 0.00010 -1.30143 Y11 -2.60701 0.00001 0.00000 0.00003 0.00002 -2.60699 Z11 0.09472 0.00000 0.00000 -0.00110 -0.00110 0.09362 X12 -3.55291 0.00002 0.00000 -0.00011 -0.00012 -3.55302 Y12 0.72980 0.00000 0.00000 -0.00007 -0.00010 0.72971 Z12 0.58098 0.00001 0.00000 -0.00042 -0.00042 0.58056 X13 -3.54323 0.00000 0.00000 0.00023 0.00021 -3.54302 Y13 2.66875 0.00000 0.00000 0.00023 0.00020 2.66895 Z13 1.28544 -0.00001 0.00000 -0.00120 -0.00121 1.28423 X14 -5.68900 -0.00002 0.00000 -0.00045 -0.00045 -5.68945 Y14 -0.22488 0.00000 0.00000 -0.00011 -0.00015 -0.22503 Z14 -0.37848 0.00001 0.00000 0.00031 0.00031 -0.37817 X15 -5.78444 0.00000 0.00000 -0.00092 -0.00090 -5.78534 Y15 -2.14654 0.00000 0.00000 -0.00033 -0.00038 -2.14692 Z15 -1.10232 0.00000 0.00000 0.00094 0.00093 -1.10138 X16 -7.42339 0.00000 0.00000 -0.00026 -0.00027 -7.42366 Y16 0.86823 0.00000 0.00000 0.00016 0.00010 0.86833 Z16 -0.47124 -0.00001 0.00000 0.00010 0.00009 -0.47115 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-2.260934D-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 Tue Mar 05 13:31:39 2013.