Entering Link 1 = C:\G09W\l1.exe PID= 440. 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 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_anti2_freq.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99807 0.22526 0.13503 H 3.03126 1.31311 0.11681 H 3.9234 -0.28352 0.39221 C 0.5594 0.17824 -0.50447 H 0.66819 1.2692 -0.56368 H 0.24361 -0.16169 -1.50152 C -0.5594 -0.17824 0.50447 H -0.24361 0.16169 1.50152 H -0.66819 -1.2692 0.56368 C -1.88113 0.44562 0.14892 C -2.99807 -0.22526 -0.13503 H -1.8965 1.53687 0.1157 H -3.9234 0.28352 -0.39221 H -3.03126 -1.31311 -0.11681 C 1.88113 -0.44562 -0.14892 H 1.8965 -1.53687 -0.1157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849593 0.000000 4 C 2.521568 2.789978 3.511950 0.000000 5 H 2.646955 2.459486 3.731098 1.097967 0.000000 6 H 3.227245 3.544713 4.140285 1.099721 1.762742 7 C 3.599291 3.907327 4.485443 1.548143 2.177847 8 H 3.518496 3.737367 4.335062 2.160807 2.514560 9 H 3.982289 4.533642 4.699330 2.177847 3.082264 10 C 4.884194 4.988494 5.855205 2.540584 2.772202 11 C 6.019107 6.227582 6.941773 3.599291 3.982289 12 H 5.067306 4.932838 6.104230 2.874358 2.666620 13 H 6.941773 7.048860 7.906279 4.485443 4.699330 14 H 6.227582 6.611022 7.048860 3.907327 4.533642 15 C 1.333516 2.118140 2.118958 1.504192 2.140994 16 H 2.093183 3.076376 2.436631 2.209212 3.095721 6 7 8 9 10 6 H 0.000000 7 C 2.160807 0.000000 8 H 3.059444 1.099721 0.000000 9 H 2.514560 1.097967 1.762742 0.000000 10 C 2.758125 1.504192 2.142809 2.140994 0.000000 11 C 3.518496 2.521568 3.227245 2.646955 1.333516 12 H 3.174991 2.209212 2.558067 3.095721 1.091866 13 H 4.335062 3.511950 4.140285 3.731098 2.118958 14 H 3.737367 2.789978 3.544713 2.459486 2.118140 15 C 2.142809 2.540584 2.758125 2.772202 3.877831 16 H 2.558067 2.874358 3.174991 2.666620 4.274435 11 12 13 14 15 11 C 0.000000 12 H 2.093183 0.000000 13 H 1.086846 2.436631 0.000000 14 H 1.088507 3.076376 1.849593 0.000000 15 C 4.884194 4.274435 5.855205 4.988494 0.000000 16 H 5.067306 4.887571 6.104230 4.932838 1.091866 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998072 0.225257 0.135031 2 1 0 3.031256 1.313105 0.116808 3 1 0 3.923404 -0.283523 0.392206 4 6 0 0.559398 0.178244 -0.504470 5 1 0 0.668190 1.269202 -0.563680 6 1 0 0.243606 -0.161687 -1.501520 7 6 0 -0.559398 -0.178244 0.504470 8 1 0 -0.243606 0.161687 1.501520 9 1 0 -0.668190 -1.269202 0.563680 10 6 0 -1.881128 0.445619 0.148916 11 6 0 -2.998072 -0.225257 -0.135031 12 1 0 -1.896504 1.536871 0.115699 13 1 0 -3.923404 0.283523 -0.392206 14 1 0 -3.031256 -1.313105 -0.116808 15 6 0 1.881128 -0.445619 -0.148916 16 1 0 1.896504 -1.536871 -0.115699 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705799 1.3349189 1.3145435 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885299466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611702734 A.U. after 13 cycles Convg = 0.2154D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D+01 7.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D-01 9.53D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.36D-03 9.85D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.55D-06 3.13D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.47D-09 1.21D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.14D-12 3.44D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.07D-15 8.81D-09. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78446 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.368722 0.365378 -0.032351 -0.006777 0.000825 2 H 0.368722 0.574895 -0.043775 -0.012410 0.007090 0.000154 3 H 0.365378 -0.043775 0.568443 0.004904 0.000054 -0.000207 4 C -0.032351 -0.012410 0.004904 5.054573 0.367797 0.363102 5 H -0.006777 0.007090 0.000054 0.367797 0.597700 -0.035492 6 H 0.000825 0.000154 -0.000207 0.363102 -0.035492 0.596267 7 C -0.001603 0.000191 -0.000103 0.351923 -0.038447 -0.043998 8 H 0.001655 0.000066 -0.000051 -0.043998 -0.004591 0.006300 9 H 0.000082 0.000020 0.000005 -0.038447 0.005352 -0.004591 10 C -0.000045 -0.000008 0.000002 -0.041045 -0.002063 0.000499 11 C -0.000001 0.000000 0.000000 -0.001603 0.000082 0.001655 12 H 0.000000 0.000000 0.000000 -0.002103 0.004040 -0.000168 13 H 0.000000 0.000000 0.000000 -0.000103 0.000005 -0.000051 14 H 0.000000 0.000000 0.000000 0.000191 0.000020 0.000066 15 C 0.684998 -0.035273 -0.024702 0.388354 -0.037936 -0.032383 16 H -0.047489 0.006120 -0.008201 -0.056889 0.005400 -0.001959 7 8 9 10 11 12 1 C -0.001603 0.001655 0.000082 -0.000045 -0.000001 0.000000 2 H 0.000191 0.000066 0.000020 -0.000008 0.000000 0.000000 3 H -0.000103 -0.000051 0.000005 0.000002 0.000000 0.000000 4 C 0.351923 -0.043998 -0.038447 -0.041045 -0.001603 -0.002103 5 H -0.038447 -0.004591 0.005352 -0.002063 0.000082 0.004040 6 H -0.043998 0.006300 -0.004591 0.000499 0.001655 -0.000168 7 C 5.054573 0.363102 0.367797 0.388354 -0.032351 -0.056889 8 H 0.363102 0.596267 -0.035492 -0.032383 0.000825 -0.001959 9 H 0.367797 -0.035492 0.597700 -0.037936 -0.006777 0.005400 10 C 0.388354 -0.032383 -0.037936 4.770364 0.684998 0.367102 11 C -0.032351 0.000825 -0.006777 0.684998 5.007037 -0.047489 12 H -0.056889 -0.001959 0.005400 0.367102 -0.047489 0.610139 13 H 0.004904 -0.000207 0.000054 -0.024702 0.365378 -0.008201 14 H -0.012410 0.000154 0.007090 -0.035273 0.368722 0.006120 15 C -0.041045 0.000499 -0.002063 0.003961 -0.000045 0.000030 16 H -0.002103 -0.000168 0.004040 0.000030 0.000000 0.000006 13 14 15 16 1 C 0.000000 0.000000 0.684998 -0.047489 2 H 0.000000 0.000000 -0.035273 0.006120 3 H 0.000000 0.000000 -0.024702 -0.008201 4 C -0.000103 0.000191 0.388354 -0.056889 5 H 0.000005 0.000020 -0.037936 0.005400 6 H -0.000051 0.000066 -0.032383 -0.001959 7 C 0.004904 -0.012410 -0.041045 -0.002103 8 H -0.000207 0.000154 0.000499 -0.000168 9 H 0.000054 0.007090 -0.002063 0.004040 10 C -0.024702 -0.035273 0.003961 0.000030 11 C 0.365378 0.368722 -0.000045 0.000000 12 H -0.008201 0.006120 0.000030 0.000006 13 H 0.568443 -0.043775 0.000002 0.000000 14 H -0.043775 0.574895 -0.000008 0.000000 15 C 0.000002 -0.000008 4.770364 0.367102 16 H 0.000000 0.000000 0.367102 0.610139 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.301896 8 H 0.149982 9 H 0.137767 10 C -0.041853 11 C -0.340432 12 H 0.123974 13 H 0.138252 14 H 0.134207 15 C -0.041853 16 H 0.123974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C -0.014148 7 C -0.014148 10 C 0.082121 11 C -0.067973 15 C 0.082121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106864 2 H 0.017941 3 H 0.013846 4 C 0.103701 5 H -0.041185 6 H -0.043759 7 C 0.103701 8 H -0.043759 9 H -0.041185 10 C 0.069930 11 C -0.106864 12 H -0.013611 13 H 0.013846 14 H 0.017941 15 C 0.069930 16 H -0.013611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075077 2 H 0.000000 3 H 0.000000 4 C 0.018757 5 H 0.000000 6 H 0.000000 7 C 0.018757 8 H 0.000000 9 H 0.000000 10 C 0.056320 11 C -0.075077 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.056320 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1824 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= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2673 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= -8.1721 XXXZ= 27.9318 YYYX= -0.5174 YYYZ= 0.9527 ZZZX= -0.2332 ZZZY= 2.0507 XXYY= -187.2645 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= -1.7506 YYXZ= 0.3394 ZZXY= -0.8867 N-N= 2.114885299466D+02 E-N=-9.649437188150D+02 KE= 2.322230892092D+02 Symmetry AG KE= 1.176805816713D+02 Symmetry AU KE= 1.145425075379D+02 Exact polarizability: 93.120 8.579 58.952 9.518 1.150 37.811 Approx polarizability: 117.150 19.639 87.977 15.899 4.343 53.967 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 --- -18.8142 -11.7181 -0.0006 -0.0002 0.0005 1.7510 Low frequencies --- 72.7146 80.1401 120.0114 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 -- 72.7146 80.1401 120.0071 Red. masses -- 2.7178 2.6710 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0184 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.22 -0.04 0.18 0.01 -0.13 0.02 0.10 2 1 -0.10 0.00 0.45 -0.19 0.18 -0.11 -0.23 0.03 0.27 3 1 -0.07 -0.02 0.26 0.02 0.33 0.10 -0.11 0.07 0.12 4 6 0.04 0.01 -0.13 -0.01 -0.18 -0.05 -0.06 -0.09 -0.10 5 1 0.04 0.01 -0.10 -0.11 -0.18 -0.15 -0.06 -0.10 -0.29 6 1 0.05 0.03 -0.14 0.05 -0.30 -0.03 -0.19 -0.25 0.00 7 6 0.04 0.01 -0.13 -0.01 -0.18 -0.05 0.06 0.09 0.10 8 1 0.05 0.03 -0.14 0.05 -0.30 -0.03 0.19 0.25 0.00 9 1 0.04 0.01 -0.10 -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 -0.05 -0.01 0.22 -0.04 0.18 0.01 0.13 -0.02 -0.10 12 1 0.07 -0.01 -0.32 0.19 0.01 0.17 -0.06 0.04 0.28 13 1 -0.07 -0.02 0.26 0.02 0.33 0.10 0.11 -0.07 -0.12 14 1 -0.10 0.00 0.45 -0.19 0.18 -0.11 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 0.07 -0.01 -0.32 0.19 0.01 0.17 0.06 -0.04 -0.28 4 5 6 AU AG AG Frequencies -- 219.7605 348.8482 394.2865 Red. masses -- 1.7687 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 2 1 -0.17 0.05 0.27 -0.11 -0.01 -0.28 -0.38 0.06 0.01 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 0.13 -0.07 0.08 -0.01 0.06 -0.03 0.08 5 1 -0.03 -0.03 0.21 -0.05 0.09 0.16 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 0.13 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 -0.16 -0.23 0.04 -0.24 10 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 11 6 -0.01 0.04 -0.03 0.16 0.01 0.02 0.08 -0.05 0.04 12 1 0.17 -0.03 -0.41 0.29 -0.01 -0.29 -0.12 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 0.05 0.27 0.11 0.01 0.28 0.38 -0.06 -0.01 15 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 16 1 0.17 -0.03 -0.41 -0.29 0.01 0.29 0.12 -0.15 -0.09 7 8 9 AU AG AU Frequencies -- 461.6775 625.6683 669.4051 Red. masses -- 1.9584 1.5573 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0226 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 0.06 0.01 -0.31 0.14 0.00 -0.28 3 1 0.00 0.26 0.10 -0.05 0.09 0.49 -0.13 -0.02 0.47 4 6 0.10 0.06 0.00 0.03 0.01 -0.04 -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 0.27 -0.05 -0.09 0.18 -0.06 -0.18 0.13 0.04 7 6 0.10 0.06 0.00 -0.03 -0.01 0.04 -0.03 -0.03 0.05 8 1 0.06 0.27 -0.05 0.09 -0.18 0.06 -0.18 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 0.11 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 -0.04 -0.13 0.10 -0.03 0.03 -0.23 -0.01 0.02 0.21 13 1 0.00 0.26 0.10 0.05 -0.09 -0.49 -0.13 -0.02 0.47 14 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 0.14 0.00 -0.28 15 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 16 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 -0.01 0.02 0.21 10 11 12 AU AU AG Frequencies -- 787.7983 938.1904 938.6567 Red. masses -- 1.2182 2.0463 1.3482 Frc consts -- 0.4455 1.0612 0.6999 IR Inten -- 4.0255 8.8495 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 0.02 0.01 0.01 -0.11 2 1 0.10 0.01 0.05 0.32 0.01 -0.13 -0.02 0.02 0.46 3 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 -0.20 -0.08 0.46 4 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 5 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 6 1 0.16 0.39 -0.26 0.16 -0.07 0.04 0.02 0.00 0.01 7 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 -0.01 0.03 -0.02 8 1 0.16 0.39 -0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 9 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 10 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 11 6 0.02 0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 12 1 0.09 0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 13 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 0.20 0.08 -0.46 14 1 0.10 0.01 0.05 0.32 0.01 -0.13 0.02 -0.02 -0.46 15 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 16 1 0.09 0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 13 14 15 AU AG AG Frequencies -- 940.1169 941.7895 1002.0326 Red. masses -- 1.4017 1.4225 1.8519 Frc consts -- 0.7299 0.7434 1.0955 IR Inten -- 64.7746 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 2 1 0.04 -0.02 -0.47 -0.38 -0.03 0.06 0.02 -0.02 -0.24 3 1 0.21 0.09 -0.44 0.21 0.32 0.16 -0.14 -0.07 0.15 4 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 0.15 0.03 0.08 5 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 0.03 0.02 -0.22 6 1 -0.06 0.02 0.00 0.04 -0.11 0.01 0.38 -0.30 0.11 7 6 -0.04 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.03 -0.08 8 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 -0.38 0.30 -0.11 9 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 -0.03 -0.02 0.22 10 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.04 0.06 11 6 0.00 -0.01 0.12 -0.06 0.05 0.02 0.06 0.01 0.00 12 1 -0.02 -0.02 0.01 0.23 0.03 0.07 0.14 -0.04 0.21 13 1 0.21 0.09 -0.44 -0.21 -0.32 -0.16 0.14 0.07 -0.15 14 1 0.04 -0.02 -0.47 0.38 0.03 -0.06 -0.02 0.02 0.24 15 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.04 -0.06 16 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 -0.14 0.04 -0.21 16 17 18 AG AU AG Frequencies -- 1033.7543 1035.9778 1042.7214 Red. masses -- 2.5062 1.0877 1.3181 Frc consts -- 1.5780 0.6878 0.8444 IR Inten -- 0.0000 19.7401 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 2 1 -0.02 -0.02 -0.27 -0.02 0.02 0.34 -0.10 0.00 0.27 3 1 0.03 0.10 0.25 0.03 -0.05 -0.24 0.05 0.00 -0.18 4 6 -0.15 -0.05 0.20 -0.01 0.00 -0.01 0.00 0.00 0.07 5 1 -0.35 -0.04 0.11 0.08 -0.01 -0.03 -0.05 -0.01 -0.06 6 1 -0.15 -0.16 0.24 -0.11 0.05 0.01 0.03 -0.09 0.09 7 6 0.15 0.05 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.07 8 1 0.15 0.16 -0.24 -0.11 0.05 0.01 -0.03 0.09 -0.09 9 1 0.35 0.04 -0.11 0.08 -0.01 -0.03 0.05 0.01 0.06 10 6 -0.02 0.01 0.02 0.02 -0.02 -0.05 -0.02 -0.01 0.09 11 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 12 1 -0.03 0.02 0.22 -0.05 0.00 0.54 0.20 -0.02 -0.55 13 1 -0.03 -0.10 -0.25 0.03 -0.05 -0.24 -0.05 0.00 0.18 14 1 0.02 0.02 0.27 -0.02 0.02 0.34 0.10 0.00 -0.27 15 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.02 0.01 -0.09 16 1 0.03 -0.02 -0.22 -0.05 0.00 0.54 -0.20 0.02 0.55 19 20 21 AU AG AU Frequencies -- 1067.9409 1203.2086 1250.9502 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5813 0.0000 0.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 0.04 -0.03 0.01 2 1 0.29 0.04 -0.01 0.26 0.04 0.07 -0.14 -0.02 -0.02 3 1 -0.13 -0.17 0.01 -0.18 -0.21 -0.04 0.13 0.14 -0.01 4 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 0.03 -0.07 -0.02 5 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 0.42 -0.10 0.04 6 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 -0.45 0.11 0.07 7 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 0.03 -0.07 -0.02 8 1 -0.30 0.06 0.04 0.07 0.14 -0.12 -0.45 0.11 0.07 9 1 0.27 0.00 -0.13 0.24 -0.15 0.27 0.42 -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 -0.05 0.01 0.04 -0.03 0.01 12 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 -0.07 0.08 -0.07 13 1 -0.13 -0.17 0.01 0.18 0.21 0.04 0.13 0.14 -0.01 14 1 0.29 0.04 -0.01 -0.26 -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 0.40 -0.07 -0.08 0.29 -0.12 0.07 -0.07 0.08 -0.07 22 23 24 AU AG AG Frequencies -- 1288.8353 1323.0261 1339.0656 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4706 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 0.03 0.00 -0.01 -0.07 0.00 2 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 3 1 0.06 0.08 0.06 0.04 0.06 0.00 0.03 0.02 0.01 4 6 -0.08 0.00 0.04 0.03 0.02 0.03 0.01 0.04 0.02 5 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 0.22 0.01 -0.14 6 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 -0.18 -0.03 0.11 7 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 8 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 0.18 0.03 -0.11 9 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 -0.22 -0.01 0.14 10 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.02 -0.06 0.00 11 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 12 1 0.18 0.03 0.07 0.26 0.02 0.10 -0.53 -0.08 -0.13 13 1 0.06 0.08 0.06 -0.04 -0.06 0.00 -0.03 -0.02 -0.01 14 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 15 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 -0.02 0.06 0.00 16 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 0.53 0.08 0.13 25 26 27 AU AG AG Frequencies -- 1343.1386 1384.1028 1473.7065 Red. masses -- 1.2400 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 2 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 0.39 -0.02 0.11 3 1 -0.03 -0.06 -0.02 0.07 0.11 0.04 0.22 0.41 0.05 4 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 5 1 -0.21 0.05 0.02 0.45 -0.04 -0.21 -0.09 0.02 0.19 6 1 -0.07 0.01 0.03 0.41 -0.01 -0.14 0.01 -0.17 0.06 7 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 8 1 -0.07 0.01 0.03 -0.41 0.01 0.14 -0.01 0.17 -0.06 9 1 -0.21 0.05 0.02 -0.45 0.04 0.21 0.09 -0.02 -0.19 10 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 11 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 12 1 0.55 0.07 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 13 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.04 -0.22 -0.41 -0.05 14 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 -0.39 0.02 -0.11 15 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 16 1 0.55 0.07 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 28 29 30 AU AG AU Frequencies -- 1476.2193 1508.5610 1523.2114 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 0.41 -0.02 0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 3 1 0.23 0.43 0.05 -0.06 -0.13 -0.02 0.04 0.08 0.01 4 6 0.03 0.01 -0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 5 1 -0.08 0.02 0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 6 1 0.01 -0.11 0.04 0.02 -0.46 0.13 0.00 0.47 -0.13 7 6 0.03 0.01 -0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 8 1 0.01 -0.11 0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 9 1 -0.08 0.02 0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 10 6 -0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 11 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 -0.02 13 1 0.23 0.43 0.05 0.06 0.13 0.02 0.04 0.08 0.01 14 1 0.41 -0.02 0.11 0.12 -0.01 0.02 0.08 -0.01 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 -0.05 0.00 0.00 0.02 0.00 -0.02 31 32 33 AG AU AG Frequencies -- 1730.9530 1734.2456 3021.6931 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1429 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 -0.30 0.17 -0.08 0.00 0.01 0.00 3 1 0.02 -0.32 0.02 0.03 -0.32 0.02 0.00 0.00 0.00 4 6 0.04 0.01 0.01 0.05 0.01 0.01 -0.01 0.01 -0.05 5 1 -0.11 0.01 -0.02 -0.13 0.02 -0.02 -0.04 -0.32 0.00 6 1 0.10 -0.03 0.00 0.07 -0.03 0.01 0.18 0.21 0.57 7 6 -0.04 -0.01 -0.01 0.05 0.01 0.01 0.01 -0.01 0.05 8 1 -0.10 0.03 0.00 0.07 -0.03 0.01 -0.18 -0.21 -0.57 9 1 0.11 -0.01 0.02 -0.13 0.02 -0.02 0.04 0.32 0.00 10 6 0.26 0.11 0.07 -0.27 -0.11 -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 -0.25 0.13 -0.07 0.26 -0.12 0.07 0.00 0.02 0.00 13 1 -0.02 0.32 -0.02 0.03 -0.32 0.02 0.00 0.00 0.00 14 1 0.31 -0.17 0.09 -0.30 0.17 -0.08 0.00 -0.01 0.00 15 6 -0.26 -0.11 -0.07 -0.27 -0.11 -0.07 0.00 0.00 0.00 16 1 0.25 -0.13 0.07 0.26 -0.12 0.07 0.00 -0.02 0.00 34 35 36 AU AG AU Frequencies -- 3031.3283 3060.2977 3080.3238 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0599 6.1635 IR Inten -- 53.6393 0.0000 35.8432 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 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 5 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 6 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 7 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 8 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 9 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -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 -0.05 0.00 0.00 -0.12 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 0.05 0.00 0.00 -0.12 0.00 37 38 39 AG AU AU Frequencies -- 3135.9236 3136.9817 3155.4715 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0523 14.7165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.01 2 1 0.00 -0.10 0.00 0.00 -0.09 0.00 0.01 0.55 -0.01 3 1 -0.14 0.08 -0.04 -0.14 0.08 -0.04 0.34 -0.20 0.10 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 -0.01 -0.10 0.01 0.00 -0.01 0.00 6 1 -0.01 -0.01 -0.03 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 9 1 0.00 0.04 0.00 -0.01 -0.10 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 -0.67 0.02 0.00 -0.16 0.00 13 1 0.14 -0.08 0.04 -0.14 0.08 -0.04 0.34 -0.20 0.10 14 1 0.00 0.10 0.00 0.00 -0.09 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 -0.67 0.02 0.00 -0.16 0.00 40 41 42 AG AG AU Frequencies -- 3155.7305 3233.8884 3233.9153 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -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 0.42 -0.01 -0.02 -0.43 0.01 3 1 0.34 -0.20 0.09 -0.47 0.26 -0.13 0.47 -0.26 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 0.00 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 0.00 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 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 12 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 13 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 14 1 -0.01 -0.55 0.01 -0.02 -0.42 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 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 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 -- 110.920521351.948251372.90342 X 0.99999 -0.00038 0.00537 Y 0.00006 0.99827 0.05882 Z -0.00539 -0.05882 0.99825 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27058 1.33492 1.31454 Zero-point vibrational energy 374109.7 (Joules/Mol) 89.41437 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.62 115.30 172.66 316.19 501.91 (Kelvin) 567.29 664.25 900.20 963.12 1133.46 1349.85 1350.52 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.84 1854.34 1903.54 1926.61 1932.47 1991.41 2120.33 2123.95 2170.48 2191.56 2490.45 2495.19 4347.54 4361.40 4403.08 4431.89 4511.89 4513.41 4540.01 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.045 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.996147D-51 -51.001676 -117.435700 Total V=0 0.346287D+15 14.539436 33.478289 Vib (Bot) 0.209833D-63 -63.678126 -146.624304 Vib (Bot) 1 0.283527D+01 0.452595 1.042137 Vib (Bot) 2 0.256974D+01 0.409889 0.943804 Vib (Bot) 3 0.170288D+01 0.231183 0.532319 Vib (Bot) 4 0.900178D+00 -0.045671 -0.105162 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636243 Vib (Bot) 6 0.453930D+00 -0.343011 -0.789812 Vib (Bot) 7 0.367902D+00 -0.434268 -0.999940 Vib (V=0) 0.729435D+02 1.862986 4.289685 Vib (V=0) 1 0.337902D+01 0.528791 1.217586 Vib (V=0) 2 0.311793D+01 0.493866 1.137169 Vib (V=0) 3 0.227476D+01 0.356936 0.821876 Vib (V=0) 4 0.152972D+01 0.184612 0.425084 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117532D+01 0.070155 0.161538 Vib (V=0) 7 0.112077D+01 0.049515 0.114013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013880 -0.000014276 0.000006019 2 1 0.000002725 0.000005099 -0.000005326 3 1 0.000009109 0.000006589 -0.000009596 4 6 -0.000012830 0.000015030 -0.000036155 5 1 0.000001155 -0.000003979 0.000008709 6 1 -0.000008703 0.000003661 0.000002419 7 6 0.000012830 -0.000015030 0.000036155 8 1 0.000008703 -0.000003661 -0.000002419 9 1 -0.000001155 0.000003979 -0.000008709 10 6 -0.000018694 -0.000006661 -0.000027096 11 6 0.000013880 0.000014276 -0.000006019 12 1 0.000007902 0.000002293 0.000016131 13 1 -0.000009109 -0.000006589 0.000009596 14 1 -0.000002725 -0.000005099 0.000005326 15 6 0.000018694 0.000006661 0.000027096 16 1 -0.000007902 -0.000002293 -0.000016131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036155 RMS 0.000012998 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58568 0.69747 0.74482 Eigenvalues --- 0.81594 0.82359 0.84113 0.95197 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 59.93 degrees. ClnCor: largest displacement from symmetrization is 1.31D-11 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 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66545 Y1 0.42567 -0.00001 0.00000 -0.00003 -0.00005 0.42562 Z1 0.25517 0.00001 0.00000 0.00014 0.00019 0.25536 X2 5.72824 0.00000 0.00000 -0.00017 -0.00017 5.72808 Y2 2.48141 0.00001 0.00000 -0.00001 -0.00003 2.48138 Z2 0.22073 -0.00001 0.00000 -0.00004 0.00001 0.22074 X3 7.41416 0.00001 0.00000 0.00011 0.00011 7.41426 Y3 -0.53578 0.00001 0.00000 0.00020 0.00017 -0.53561 Z3 0.74116 -0.00001 0.00000 -0.00011 -0.00004 0.74112 X4 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y4 0.33683 0.00002 0.00000 -0.00002 -0.00003 0.33680 Z4 -0.95331 -0.00004 0.00000 -0.00008 -0.00007 -0.95338 X5 1.26270 0.00000 0.00000 0.00002 0.00004 1.26273 Y5 2.39844 0.00000 0.00000 -0.00005 -0.00005 2.39839 Z5 -1.06520 0.00001 0.00000 -0.00001 0.00000 -1.06520 X6 0.46035 -0.00001 0.00000 -0.00017 -0.00014 0.46021 Y6 -0.30554 0.00000 0.00000 -0.00008 -0.00009 -0.30563 Z6 -2.83746 0.00000 0.00000 0.00000 0.00000 -2.83746 X7 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y7 -0.33683 -0.00002 0.00000 0.00002 0.00003 -0.33680 Z7 0.95331 0.00004 0.00000 0.00008 0.00007 0.95338 X8 -0.46035 0.00001 0.00000 0.00017 0.00014 -0.46021 Y8 0.30554 0.00000 0.00000 0.00008 0.00009 0.30563 Z8 2.83746 0.00000 0.00000 0.00000 0.00000 2.83746 X9 -1.26270 0.00000 0.00000 -0.00002 -0.00004 -1.26273 Y9 -2.39844 0.00000 0.00000 0.00005 0.00005 -2.39839 Z9 1.06520 -0.00001 0.00000 0.00001 0.00000 1.06520 X10 -3.55482 -0.00002 0.00000 0.00004 0.00004 -3.55478 Y10 0.84210 -0.00001 0.00000 0.00006 0.00007 0.84217 Z10 0.28141 -0.00003 0.00000 -0.00010 -0.00014 0.28127 X11 -5.66554 0.00001 0.00000 0.00009 0.00009 -5.66545 Y11 -0.42567 0.00001 0.00000 0.00003 0.00005 -0.42562 Z11 -0.25517 -0.00001 0.00000 -0.00014 -0.00019 -0.25536 X12 -3.58387 0.00001 0.00000 0.00014 0.00014 -3.58373 Y12 2.90427 0.00000 0.00000 0.00008 0.00009 2.90436 Z12 0.21864 0.00002 0.00000 0.00026 0.00022 0.21886 X13 -7.41416 -0.00001 0.00000 -0.00011 -0.00011 -7.41426 Y13 0.53578 -0.00001 0.00000 -0.00020 -0.00017 0.53561 Z13 -0.74116 0.00001 0.00000 0.00011 0.00004 -0.74112 X14 -5.72824 0.00000 0.00000 0.00017 0.00017 -5.72808 Y14 -2.48141 -0.00001 0.00000 0.00001 0.00003 -2.48138 Z14 -0.22073 0.00001 0.00000 0.00004 -0.00001 -0.22074 X15 3.55482 0.00002 0.00000 -0.00004 -0.00004 3.55478 Y15 -0.84210 0.00001 0.00000 -0.00006 -0.00007 -0.84217 Z15 -0.28141 0.00003 0.00000 0.00010 0.00014 -0.28127 X16 3.58387 -0.00001 0.00000 -0.00014 -0.00014 3.58373 Y16 -2.90427 0.00000 0.00000 -0.00008 -0.00009 -2.90436 Z16 -0.21864 -0.00002 0.00000 -0.00026 -0.00022 -0.21886 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.485415D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|CWJ10|04-Mar-2013|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.9980 7247,0.22525678,0.13503148|H,3.03125596,1.31310546,0.1168076|H,3.92340 412,-0.28352306,0.39220642|C,0.55939796,0.17824395,-0.50447004|H,0.668 19017,1.26920198,-0.56368026|H,0.24360589,-0.16168729,-1.50152011|C,-0 .55939796,-0.17824395,0.50447004|H,-0.24360589,0.16168729,1.50152011|H ,-0.66819017,-1.26920198,0.56368026|C,-1.88112769,0.44561896,0.1489162 9|C,-2.99807247,-0.22525678,-0.13503148|H,-1.8965043,1.53687142,0.1156 9888|H,-3.92340412,0.28352306,-0.39220642|H,-3.03125596,-1.31310546,-0 .1168076|C,1.88112769,-0.44561896,-0.14891629|H,1.8965043,-1.53687142, -0.11569888||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117027|RMSD= 2.154e-009|RMSF=1.300e-005|ZeroPoint=0.1424909|Thermal=0.1498469|Dipol e=0.,0.,0.|DipoleDeriv=-0.1427787,-0.0568652,0.0688291,-0.0193075,0.10 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:22:10 2013.