Entering Link 1 = C:\G09W\l1.exe PID= 2512. 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 10-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Oxy-cope\Anti\an ti2_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; ------------- anti2_Ci_freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55973 -0.21028 -0.49165 H -0.67232 -1.30233 -0.47651 H -0.24211 0.05973 -1.50926 C 0.55973 0.21028 0.49165 H 0.67232 1.30233 0.47651 H 0.24211 -0.05973 1.50926 C 1.87924 -0.44133 0.18033 H 1.89049 -1.53231 0.22327 C -1.87924 0.44133 -0.18033 H -1.89049 1.53231 -0.22327 C 2.99855 0.20373 -0.15024 H 3.03622 1.29005 -0.2081 H 3.92165 -0.32551 -0.37166 C -2.99855 -0.20373 0.15024 H -3.03622 -1.29005 0.2081 H -3.92165 0.32551 0.37166 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 -0.559730 -0.210282 -0.491655 2 1 0 -0.672317 -1.302333 -0.476510 3 1 0 -0.242110 0.059732 -1.509258 4 6 0 0.559730 0.210282 0.491655 5 1 0 0.672317 1.302333 0.476510 6 1 0 0.242110 -0.059732 1.509258 7 6 0 1.879239 -0.441333 0.180326 8 1 0 1.890490 -1.532311 0.223266 9 6 0 -1.879239 0.441333 -0.180326 10 1 0 -1.890490 1.532311 -0.223266 11 6 0 2.998546 0.203730 -0.150235 12 1 0 3.036218 1.290054 -0.208098 13 1 0 3.921650 -0.325507 -0.371659 14 6 0 -2.998546 -0.203730 0.150235 15 1 0 -3.036218 -1.290054 0.208098 16 1 0 -3.921650 0.325507 0.371659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097944 0.000000 3 H 1.099685 1.762631 0.000000 4 C 1.548213 2.177910 2.160849 0.000000 5 H 2.177910 3.082301 2.514659 1.097944 0.000000 6 H 2.160849 2.514659 3.059442 1.099685 1.762631 7 C 2.540377 2.771857 2.757877 1.504205 2.141205 8 H 2.874448 2.666563 3.175567 2.208978 3.095688 9 C 1.504205 2.141205 2.142865 2.540377 2.771857 10 H 2.208978 3.095688 2.557229 2.874448 2.666563 11 C 3.598514 3.981196 3.517035 2.521882 2.647845 12 H 3.906694 4.532742 3.735524 2.790798 2.461070 13 H 4.484467 4.697841 4.333525 3.512105 3.731946 14 C 2.521882 2.647845 3.228199 3.598514 3.981196 15 H 2.790798 2.461070 3.546586 3.906694 4.532742 16 H 3.512105 3.731946 4.140954 4.484467 4.697841 6 7 8 9 10 6 H 0.000000 7 C 2.142865 0.000000 8 H 2.557229 1.091880 0.000000 9 C 2.757877 3.877542 4.274227 0.000000 10 H 3.175567 4.274227 4.887444 1.091880 0.000000 11 C 3.228199 1.333501 2.093114 4.883662 5.066867 12 H 3.546586 2.118296 3.076445 4.988268 4.932683 13 H 4.140954 2.118855 2.436374 5.854482 6.103645 14 C 3.517035 4.883662 5.066867 1.333501 2.093114 15 H 3.735524 4.988268 4.932683 2.118296 3.076445 16 H 4.333525 5.854482 6.103645 2.118855 2.436374 11 12 13 14 15 11 C 0.000000 12 H 1.088517 0.000000 13 H 1.086849 1.849536 0.000000 14 C 6.018424 6.227212 6.940916 0.000000 15 H 6.227212 6.610949 7.048290 1.088517 0.000000 16 H 6.940916 7.048290 7.905295 1.086849 1.849536 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 -0.559730 -0.210282 -0.491655 2 1 0 -0.672317 -1.302333 -0.476510 3 1 0 -0.242110 0.059732 -1.509258 4 6 0 0.559730 0.210282 0.491655 5 1 0 0.672317 1.302333 0.476510 6 1 0 0.242110 -0.059732 1.509258 7 6 0 1.879239 -0.441333 0.180326 8 1 0 1.890490 -1.532311 0.223266 9 6 0 -1.879239 0.441333 -0.180326 10 1 0 -1.890490 1.532311 -0.223266 11 6 0 2.998546 0.203730 -0.150235 12 1 0 3.036218 1.290054 -0.208098 13 1 0 3.921650 -0.325507 -0.371659 14 6 0 -2.998546 -0.203730 0.150235 15 1 0 -3.036218 -1.290054 0.208098 16 1 0 -3.921650 0.325507 0.371659 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2592714 1.3351352 1.3148888 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4918770939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611709822 A.U. after 13 cycles Convg = 0.2434D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461596. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D+01 8.57D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.89D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.74D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.14D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.03D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.95D-14 2.25D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76792 -0.70913 -0.63054 Alpha occ. eigenvalues -- -0.55579 -0.54728 -0.47488 -0.45806 -0.43918 Alpha occ. eigenvalues -- -0.40095 -0.39957 -0.38022 -0.35060 -0.33827 Alpha occ. eigenvalues -- -0.32900 -0.25912 -0.24664 Alpha virt. eigenvalues -- 0.01989 0.02747 0.10991 0.11372 0.12813 Alpha virt. eigenvalues -- 0.14705 0.15086 0.15798 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19127 0.20589 0.24359 0.29683 0.31245 Alpha virt. eigenvalues -- 0.37521 0.37745 0.48799 0.51636 0.53027 Alpha virt. eigenvalues -- 0.53175 0.54844 0.58037 0.60572 0.60746 Alpha virt. eigenvalues -- 0.65076 0.66976 0.67846 0.68783 0.70377 Alpha virt. eigenvalues -- 0.74650 0.76303 0.79364 0.83501 0.84900 Alpha virt. eigenvalues -- 0.86690 0.87556 0.90041 0.90134 0.93153 Alpha virt. eigenvalues -- 0.93346 0.95914 0.96566 0.99382 1.10450 Alpha virt. eigenvalues -- 1.17522 1.18905 1.30485 1.30991 1.33717 Alpha virt. eigenvalues -- 1.37825 1.47354 1.48764 1.60889 1.62145 Alpha virt. eigenvalues -- 1.67736 1.71137 1.75446 1.85515 1.90205 Alpha virt. eigenvalues -- 1.91182 1.94107 1.98941 1.99919 2.01694 Alpha virt. eigenvalues -- 2.08902 2.13623 2.20160 2.23363 2.25355 Alpha virt. eigenvalues -- 2.34914 2.35724 2.41814 2.46381 2.51884 Alpha virt. eigenvalues -- 2.59877 2.61764 2.78420 2.78814 2.85155 Alpha virt. eigenvalues -- 2.93630 4.10563 4.12839 4.18604 4.32191 Alpha virt. eigenvalues -- 4.39399 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054550 0.367792 0.363103 0.351960 -0.038444 -0.043981 2 H 0.367792 0.597688 -0.035514 -0.038444 0.005352 -0.004591 3 H 0.363103 -0.035514 0.596250 -0.043981 -0.004591 0.006299 4 C 0.351960 -0.038444 -0.043981 5.054550 0.367792 0.363103 5 H -0.038444 0.005352 -0.004591 0.367792 0.597688 -0.035514 6 H -0.043981 -0.004591 0.006299 0.363103 -0.035514 0.596250 7 C -0.041088 -0.002059 0.000497 0.388339 -0.037910 -0.032357 8 H -0.002101 0.004040 -0.000169 -0.056894 0.005400 -0.001976 9 C 0.388339 -0.037910 -0.032357 -0.041088 -0.002059 0.000497 10 H -0.056894 0.005400 -0.001976 -0.002101 0.004040 -0.000169 11 C -0.001617 0.000082 0.001664 -0.032375 -0.006771 0.000845 12 H 0.000191 0.000020 0.000066 -0.012387 0.007074 0.000153 13 H -0.000102 0.000005 -0.000051 0.004903 0.000054 -0.000207 14 C -0.032375 -0.006771 0.000845 -0.001617 0.000082 0.001664 15 H -0.012387 0.007074 0.000153 0.000191 0.000020 0.000066 16 H 0.004903 0.000054 -0.000207 -0.000102 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041088 -0.002101 0.388339 -0.056894 -0.001617 0.000191 2 H -0.002059 0.004040 -0.037910 0.005400 0.000082 0.000020 3 H 0.000497 -0.000169 -0.032357 -0.001976 0.001664 0.000066 4 C 0.388339 -0.056894 -0.041088 -0.002101 -0.032375 -0.012387 5 H -0.037910 0.005400 -0.002059 0.004040 -0.006771 0.007074 6 H -0.032357 -0.001976 0.000497 -0.000169 0.000845 0.000153 7 C 4.770419 0.367099 0.003967 0.000029 0.685026 -0.035275 8 H 0.367099 0.610168 0.000029 0.000006 -0.047483 0.006120 9 C 0.003967 0.000029 4.770419 0.367099 -0.000044 -0.000008 10 H 0.000029 0.000006 0.367099 0.610168 0.000000 0.000000 11 C 0.685026 -0.047483 -0.000044 0.000000 5.006968 0.368727 12 H -0.035275 0.006120 -0.000008 0.000000 0.368727 0.574892 13 H -0.024690 -0.008209 0.000002 0.000000 0.365374 -0.043784 14 C -0.000044 0.000000 0.685026 -0.047483 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035275 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024690 -0.008209 0.000000 0.000000 13 14 15 16 1 C -0.000102 -0.032375 -0.012387 0.004903 2 H 0.000005 -0.006771 0.007074 0.000054 3 H -0.000051 0.000845 0.000153 -0.000207 4 C 0.004903 -0.001617 0.000191 -0.000102 5 H 0.000054 0.000082 0.000020 0.000005 6 H -0.000207 0.001664 0.000066 -0.000051 7 C -0.024690 -0.000044 -0.000008 0.000002 8 H -0.008209 0.000000 0.000000 0.000000 9 C 0.000002 0.685026 -0.035275 -0.024690 10 H 0.000000 -0.047483 0.006120 -0.008209 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043784 0.000000 0.000000 0.000000 13 H 0.568453 0.000000 0.000000 0.000000 14 C 0.000000 5.006968 0.368727 0.365374 15 H 0.000000 0.368727 0.574892 -0.043784 16 H 0.000000 0.365374 -0.043784 0.568453 Mulliken atomic charges: 1 1 C -0.301848 2 H 0.137782 3 H 0.149969 4 C -0.301848 5 H 0.137782 6 H 0.149969 7 C -0.041946 8 H 0.123971 9 C -0.041946 10 H 0.123971 11 C -0.340394 12 H 0.134213 13 H 0.138253 14 C -0.340394 15 H 0.134213 16 H 0.138253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014097 4 C -0.014097 7 C 0.082025 9 C 0.082025 11 C -0.067928 14 C -0.067928 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103599 2 H -0.041158 3 H -0.043723 4 C 0.103599 5 H -0.041158 6 H -0.043723 7 C 0.070027 8 H -0.013671 9 C 0.070027 10 H -0.013671 11 C -0.106854 12 H 0.017954 13 H 0.013826 14 C -0.106854 15 H 0.017954 16 H 0.013826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018718 2 H 0.000000 3 H 0.000000 4 C 0.018718 5 H 0.000000 6 H 0.000000 7 C 0.056356 8 H 0.000000 9 C 0.056356 10 H 0.000000 11 C -0.075074 12 H 0.000000 13 H 0.000000 14 C -0.075074 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.0411 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= -38.3838 YY= -35.7994 ZZ= -40.5348 XY= -0.1546 XZ= -1.1483 YZ= -0.4302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1445 YY= 2.4400 ZZ= -2.2955 XY= -0.1546 XZ= -1.1483 YZ= -0.4302 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= -1038.1981 YYYY= -100.4131 ZZZZ= -83.9029 XXXY= -8.2278 XXXZ= -27.3991 YYYX= 1.2040 YYYZ= -0.9187 ZZZX= 0.3296 ZZZY= -0.9119 XXYY= -187.0362 XXZZ= -215.8359 YYZZ= -33.4173 XXYZ= -0.1431 YYXZ= -0.4414 ZZXY= -0.0998 N-N= 2.114918770939D+02 E-N=-9.649503193293D+02 KE= 2.322230446415D+02 Symmetry AG KE= 1.176803209998D+02 Symmetry AU KE= 1.145427236417D+02 Exact polarizability: 93.180 7.762 58.629 -10.110 -2.574 38.083 Approx polarizability: 117.294 18.367 87.063 -17.272 -6.608 54.748 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.5086 0.0009 0.0013 0.0013 2.3687 13.0407 Low frequencies --- 74.2922 80.9258 121.3095 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 -- 74.2922 80.9258 121.3035 Red. masses -- 2.7346 2.6629 2.4737 Frc consts -- 0.0089 0.0103 0.0214 IR Inten -- 0.0193 0.1173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.13 0.01 0.18 -0.06 -0.06 -0.08 0.11 2 1 0.04 0.02 0.11 0.11 0.17 -0.16 -0.06 -0.08 0.29 3 1 0.05 0.03 0.14 -0.05 0.30 -0.05 -0.19 -0.25 0.02 4 6 0.04 0.02 0.13 0.01 0.18 -0.06 0.06 0.08 -0.11 5 1 0.04 0.02 0.11 0.11 0.17 -0.16 0.06 0.08 -0.29 6 1 0.05 0.03 0.14 -0.05 0.30 -0.05 0.19 0.25 -0.02 7 6 0.02 0.00 0.10 -0.05 0.00 0.05 0.03 0.03 -0.13 8 1 0.07 0.01 0.31 -0.19 0.01 0.17 -0.06 0.02 -0.29 9 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.03 0.13 10 1 0.07 0.01 0.31 -0.19 0.01 0.17 0.06 -0.02 0.29 11 6 -0.06 -0.02 -0.22 0.04 -0.18 0.02 0.13 -0.01 0.10 12 1 -0.11 -0.03 -0.44 0.19 -0.19 -0.11 0.23 -0.01 0.27 13 1 -0.07 -0.03 -0.26 -0.02 -0.32 0.11 0.11 -0.06 0.13 14 6 -0.06 -0.02 -0.22 0.04 -0.18 0.02 -0.13 0.01 -0.10 15 1 -0.11 -0.03 -0.44 0.19 -0.19 -0.11 -0.23 0.01 -0.27 16 1 -0.07 -0.03 -0.26 -0.02 -0.32 0.11 -0.11 0.06 -0.13 4 5 6 AU AG AG Frequencies -- 220.7979 348.6694 394.4680 Red. masses -- 1.7634 2.4911 1.9799 Frc consts -- 0.0507 0.1784 0.1815 IR Inten -- 0.1584 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.13 -0.07 0.09 0.00 0.06 -0.04 -0.07 2 1 0.03 0.04 0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 3 1 0.10 -0.04 0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 4 6 0.02 0.04 0.13 0.07 -0.09 0.00 -0.06 0.04 0.07 5 1 0.03 0.04 0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 6 1 0.10 -0.04 0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 7 6 -0.04 0.01 -0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 8 1 -0.17 0.00 -0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 9 6 -0.04 0.01 -0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 10 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 11 6 0.01 -0.05 -0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 12 1 0.17 -0.03 0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 13 1 -0.08 -0.12 -0.26 0.21 0.00 0.18 -0.08 -0.30 -0.13 14 6 0.01 -0.05 -0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 0.17 -0.03 0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 -0.08 -0.12 -0.26 -0.21 0.00 -0.18 0.08 0.30 0.13 7 8 9 AU AG AU Frequencies -- 461.8239 625.8394 669.6862 Red. masses -- 1.9600 1.5575 1.4857 Frc consts -- 0.2463 0.3594 0.3926 IR Inten -- 2.8891 0.0000 20.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.01 0.03 0.01 0.04 -0.03 -0.03 -0.05 2 1 0.30 0.04 -0.19 0.11 0.00 -0.11 -0.06 -0.03 -0.19 3 1 0.06 0.28 0.03 -0.09 0.19 0.05 -0.18 0.13 -0.05 4 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 5 1 0.30 0.04 -0.19 -0.11 0.00 0.11 -0.06 -0.03 -0.19 6 1 0.06 0.28 0.03 0.09 -0.19 -0.05 -0.18 0.13 -0.05 7 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 0.04 0.02 0.12 8 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 -0.01 0.00 -0.21 9 6 0.00 -0.13 0.00 0.08 -0.03 0.11 0.04 0.02 0.12 10 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 -0.01 0.00 -0.21 11 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 12 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 0.14 0.02 0.28 13 1 0.00 0.26 -0.11 0.05 -0.05 0.49 -0.13 -0.05 -0.47 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 0.01 0.01 -0.02 15 1 -0.33 0.04 0.18 0.06 0.03 0.31 0.14 0.02 0.28 16 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 -0.13 -0.05 -0.47 10 11 12 AU AU AG Frequencies -- 788.3074 938.1057 938.4804 Red. masses -- 1.2168 2.0096 1.3482 Frc consts -- 0.4455 1.0420 0.6996 IR Inten -- 3.9873 11.5264 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 -0.13 0.06 0.04 -0.01 0.03 0.02 2 1 0.04 0.05 0.46 -0.17 0.07 0.04 -0.05 0.03 0.04 3 1 -0.16 -0.40 -0.24 -0.15 0.08 0.04 -0.02 0.00 0.01 4 6 0.04 0.05 -0.06 -0.13 0.06 0.04 0.01 -0.03 -0.02 5 1 0.04 0.05 0.46 -0.17 0.07 0.04 0.05 -0.03 -0.04 6 1 -0.16 -0.40 -0.24 -0.15 0.08 0.04 0.02 0.00 -0.01 7 6 0.01 -0.01 0.04 0.06 -0.06 -0.04 -0.02 0.01 -0.02 8 1 -0.09 -0.01 0.00 -0.04 -0.06 0.02 0.06 0.01 0.00 9 6 0.01 -0.01 0.04 0.06 -0.06 -0.04 0.02 -0.01 0.02 10 1 -0.09 -0.01 0.00 -0.04 -0.06 0.02 -0.06 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.11 -0.03 0.03 0.01 0.02 0.11 12 1 -0.10 -0.01 0.05 -0.32 -0.02 -0.16 -0.02 -0.01 -0.46 13 1 0.00 0.06 -0.10 0.24 0.33 -0.29 -0.20 -0.12 -0.46 14 6 -0.02 -0.01 0.00 0.11 -0.03 0.03 -0.01 -0.02 -0.11 15 1 -0.10 -0.01 0.05 -0.32 -0.02 -0.16 0.02 0.01 0.46 16 1 0.00 0.06 -0.10 0.24 0.33 -0.29 0.20 0.12 0.46 13 14 15 AU AG AG Frequencies -- 939.9941 941.3993 1002.0669 Red. masses -- 1.4197 1.4197 1.8576 Frc consts -- 0.7391 0.7413 1.0990 IR Inten -- 62.1207 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 0.10 0.04 0.15 0.02 -0.08 2 1 -0.06 0.02 0.02 -0.19 0.12 0.18 0.03 0.04 0.22 3 1 -0.07 0.02 0.00 0.04 -0.11 0.00 0.38 -0.30 -0.09 4 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 -0.02 0.08 5 1 -0.06 0.02 0.02 0.19 -0.12 -0.18 -0.03 -0.04 -0.22 6 1 -0.07 0.02 0.00 -0.04 0.11 0.00 -0.38 0.30 0.09 7 6 0.03 -0.02 0.03 -0.02 0.02 0.03 0.02 -0.05 -0.06 8 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 0.14 -0.05 -0.20 9 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 -0.02 0.05 0.06 10 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 -0.14 0.05 0.20 11 6 0.00 -0.02 -0.12 -0.06 0.05 -0.02 0.06 0.01 0.00 12 1 0.03 0.02 0.47 0.38 0.03 0.06 -0.02 0.00 -0.24 13 1 0.22 0.14 0.43 -0.21 -0.31 0.18 0.14 0.08 0.15 14 6 0.00 -0.02 -0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 15 1 0.03 0.02 0.47 -0.38 -0.03 -0.06 0.02 0.00 0.24 16 1 0.22 0.14 0.43 0.21 0.31 -0.18 -0.14 -0.08 -0.15 16 17 18 AG AU AG Frequencies -- 1033.5110 1035.9469 1042.6320 Red. masses -- 2.5288 1.0878 1.3101 Frc consts -- 1.5915 0.6878 0.8391 IR Inten -- 0.0000 19.7032 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.20 0.01 0.00 -0.01 0.00 0.01 0.07 2 1 0.35 0.04 0.11 -0.08 0.01 -0.03 0.05 0.00 -0.06 3 1 0.15 0.17 0.23 0.11 -0.05 0.01 -0.03 0.09 0.08 4 6 -0.15 -0.06 -0.20 0.01 0.00 -0.01 0.00 -0.01 -0.07 5 1 -0.35 -0.04 -0.11 -0.08 0.01 -0.03 -0.05 0.00 0.06 6 1 -0.15 -0.17 -0.23 0.11 -0.05 0.01 0.03 -0.09 -0.08 7 6 0.02 0.00 0.02 -0.02 0.01 -0.05 0.02 0.01 0.09 8 1 0.03 0.00 0.22 0.05 0.04 0.54 -0.20 -0.02 -0.55 9 6 -0.02 0.00 -0.02 -0.02 0.01 -0.05 -0.02 -0.01 -0.09 10 1 -0.03 0.00 -0.22 0.05 0.04 0.54 0.20 0.02 0.55 11 6 0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.02 0.00 0.26 0.02 0.01 0.34 -0.10 -0.02 -0.28 13 1 0.03 0.09 -0.25 -0.03 0.03 -0.24 0.05 0.01 0.18 14 6 -0.03 0.02 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 15 1 0.02 0.00 -0.26 0.02 0.01 0.34 0.10 0.02 0.28 16 1 -0.03 -0.09 0.25 -0.03 0.03 -0.24 -0.05 -0.01 -0.18 19 20 21 AU AG AU Frequencies -- 1067.9834 1203.2268 1250.6611 Red. masses -- 1.3456 2.0969 1.4159 Frc consts -- 0.9042 1.7886 1.3049 IR Inten -- 9.6051 0.0000 0.6131 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 2 1 -0.27 0.00 -0.13 -0.24 0.17 0.26 -0.42 0.11 0.03 3 1 0.30 -0.06 0.05 -0.07 -0.15 -0.11 0.45 -0.11 0.08 4 6 0.06 -0.04 -0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 5 1 -0.27 0.00 -0.13 0.24 -0.17 -0.26 -0.42 0.11 0.03 6 1 0.30 -0.06 0.05 0.07 0.15 0.11 0.45 -0.11 0.08 7 6 -0.02 0.07 0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 8 1 -0.40 0.07 -0.09 -0.29 0.13 0.07 0.07 -0.08 -0.06 9 6 -0.02 0.07 0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 10 1 -0.40 0.07 -0.09 0.29 -0.13 -0.07 0.07 -0.08 -0.06 11 6 0.01 -0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 12 1 -0.29 -0.04 -0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 13 1 0.13 0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.00 14 6 0.01 -0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 -0.29 -0.04 -0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 0.13 0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.0883 1323.2310 1338.7436 Red. masses -- 1.2801 1.1077 1.2604 Frc consts -- 1.2533 1.1428 1.3310 IR Inten -- 6.3848 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 2 1 0.45 -0.05 0.14 0.35 -0.01 0.16 0.23 0.02 0.14 3 1 0.44 -0.03 0.11 -0.45 -0.03 -0.20 -0.18 -0.04 -0.10 4 6 -0.08 -0.01 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 5 1 0.45 -0.05 0.14 -0.35 0.01 -0.16 -0.23 -0.02 -0.14 6 1 0.44 -0.03 0.11 0.45 0.03 0.20 0.18 0.04 0.10 7 6 -0.02 0.03 0.03 0.02 0.01 0.01 0.02 -0.06 0.00 8 1 0.18 0.03 -0.07 0.26 0.01 -0.10 -0.53 -0.07 0.13 9 6 -0.02 0.03 0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.00 10 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 0.53 0.07 -0.13 11 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 0.01 0.07 -0.01 12 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 13 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 -0.03 -0.02 0.01 14 6 0.01 -0.03 0.00 0.02 0.03 -0.01 -0.01 -0.07 0.01 15 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.05 0.07 -0.07 0.04 0.06 -0.01 0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.7085 1384.3679 1473.7790 Red. masses -- 1.2411 1.4045 1.1812 Frc consts -- 1.3183 1.5859 1.5116 IR Inten -- 1.4019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 2 1 -0.20 0.05 -0.03 -0.45 0.02 -0.22 0.09 -0.01 0.19 3 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.05 4 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 5 1 -0.20 0.05 -0.03 0.45 -0.02 0.22 -0.09 0.01 -0.19 6 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.05 7 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 8 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 9 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 10 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 11 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 12 1 -0.30 -0.07 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 13 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.07 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 AU AG AU Frequencies -- 1476.2234 1509.2954 1523.7576 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4904 1.5144 IR Inten -- 1.5014 0.0000 5.6171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 2 1 0.08 -0.02 0.11 0.20 0.00 -0.44 -0.16 0.00 0.46 3 1 -0.01 0.11 0.04 0.02 -0.47 -0.10 0.00 0.48 0.10 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 0.11 -0.20 0.00 0.44 -0.16 0.00 0.46 6 1 -0.01 0.11 0.04 -0.02 0.47 0.10 0.00 0.48 0.10 7 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 9 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 11 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 13 1 -0.23 -0.42 0.08 0.07 0.12 -0.03 0.04 0.08 -0.02 14 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 -0.07 -0.12 0.03 0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.1699 1734.4059 3022.1285 Red. masses -- 4.4531 4.5028 1.0618 Frc consts -- 7.8631 7.9806 5.7139 IR Inten -- 0.0000 18.1747 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 2 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 3 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 -0.18 -0.17 0.58 4 6 0.04 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 5 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 6 1 0.10 -0.03 0.01 -0.07 0.03 0.01 0.18 0.17 -0.58 7 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 8 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 9 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 10 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 0.02 0.00 11 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 12 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 13 1 0.02 -0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 16 1 -0.02 0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.7399 3060.5224 3080.4630 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7472 6.0615 6.1644 IR Inten -- 53.5962 0.0000 35.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 2 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 3 1 -0.17 -0.16 0.55 0.09 0.07 -0.29 0.11 0.09 -0.34 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 6 1 -0.17 -0.16 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -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 -- 3135.7007 3136.8005 3155.4232 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2767 6.2810 6.2547 IR Inten -- 0.0000 56.2748 14.7324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 3 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 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 0.00 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 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 8 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 10 1 0.01 -0.68 0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 12 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 13 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 16 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 40 41 42 AG AG AU Frequencies -- 3155.6798 3233.7902 3233.8179 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2573 6.8730 6.8732 IR Inten -- 0.0000 0.0000 45.4748 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 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 12 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 13 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 16 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.997671351.729201372.54285 X 0.99998 0.00352 -0.00547 Y -0.00345 0.99991 0.01277 Z 0.00551 -0.01275 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78032 0.06408 0.06310 Rotational constants (GHZ): 16.25927 1.33514 1.31489 Zero-point vibrational energy 374149.8 (Joules/Mol) 89.42394 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.89 116.43 174.53 317.68 501.66 (Kelvin) 567.55 664.46 900.44 963.53 1134.20 1349.72 1350.26 1352.44 1354.46 1441.75 1486.99 1490.49 1500.11 1536.59 1731.17 1799.42 1854.71 1903.83 1926.15 1931.86 1991.79 2120.44 2123.95 2171.54 2192.34 2490.76 2495.42 4348.16 4361.99 4403.40 4432.09 4511.57 4513.15 4539.94 4540.31 4652.70 4652.74 Zero-point correction= 0.142506 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110931 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.461 83.906 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.257 19.499 17.953 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.868 Vibration 3 0.609 1.931 3.080 Vibration 4 0.648 1.809 1.953 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.945114D-51 -51.024516 -117.488289 Total V=0 0.333896D+15 14.523611 33.441850 Vib (Bot) 0.199056D-63 -63.701024 -146.677029 Vib (Bot) 1 0.277444D+01 0.443175 1.020449 Vib (Bot) 2 0.254448D+01 0.405598 0.933925 Vib (Bot) 3 0.168417D+01 0.226385 0.521272 Vib (Bot) 4 0.895559D+00 -0.047906 -0.110308 Vib (Bot) 5 0.529610D+00 -0.276044 -0.635615 Vib (Bot) 6 0.453662D+00 -0.343268 -0.790403 Vib (Bot) 7 0.367740D+00 -0.434459 -1.000378 Vib (V=0) 0.703238D+02 1.847102 4.253110 Vib (V=0) 1 0.331913D+01 0.521025 1.199704 Vib (V=0) 2 0.309314D+01 0.490399 1.129186 Vib (V=0) 3 0.225682D+01 0.353497 0.813957 Vib (V=0) 4 0.152568D+01 0.183464 0.422442 Vib (V=0) 5 0.122835D+01 0.089320 0.205668 Vib (V=0) 6 0.117514D+01 0.070088 0.161384 Vib (V=0) 7 0.112067D+01 0.049478 0.113928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162447D+06 5.210711 11.998106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012511 -0.000007858 0.000010773 2 1 -0.000024878 -0.000004877 0.000026829 3 1 0.000009236 -0.000001182 0.000001109 4 6 -0.000012511 0.000007858 -0.000010773 5 1 0.000024878 0.000004877 -0.000026829 6 1 -0.000009236 0.000001182 -0.000001109 7 6 -0.000004877 -0.000033172 -0.000010166 8 1 0.000006958 0.000002679 0.000008970 9 6 0.000004877 0.000033172 0.000010166 10 1 -0.000006958 -0.000002679 -0.000008970 11 6 0.000004932 0.000011486 -0.000008308 12 1 -0.000018448 0.000002194 0.000017169 13 1 0.000009943 0.000007613 0.000011029 14 6 -0.000004932 -0.000011486 0.000008308 15 1 0.000018448 -0.000002194 -0.000017169 16 1 -0.000009943 -0.000007613 -0.000011029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033172 RMS 0.000013373 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 --- 0.00054 0.00068 0.00135 0.00353 0.01122 Eigenvalues --- 0.01251 0.01449 0.02854 0.02995 0.03446 Eigenvalues --- 0.04583 0.04837 0.06023 0.06190 0.06674 Eigenvalues --- 0.07621 0.08232 0.08785 0.08855 0.11707 Eigenvalues --- 0.13031 0.14217 0.15236 0.17121 0.17250 Eigenvalues --- 0.20255 0.21386 0.24098 0.30967 0.43235 Eigenvalues --- 0.50979 0.58349 0.58588 0.69739 0.74514 Eigenvalues --- 0.81635 0.82370 0.84128 0.95193 0.96780 Eigenvalues --- 1.48149 1.48170 Angle between quadratic step and forces= 66.22 degrees. ClnCor: largest displacement from symmetrization is 2.02D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000027 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05774 0.00001 0.00000 -0.00095 -0.00098 -1.05872 Y1 -0.39738 -0.00001 0.00000 -0.00077 -0.00077 -0.39814 Z1 -0.92909 0.00001 0.00000 0.00158 0.00161 -0.92748 X2 -1.27049 -0.00002 0.00000 -0.00207 -0.00211 -1.27260 Y2 -2.46105 0.00000 0.00000 -0.00063 -0.00063 -2.46168 Z2 -0.90047 0.00003 0.00000 0.00473 0.00477 -0.89571 X3 -0.45752 0.00001 0.00000 -0.00246 -0.00254 -0.46006 Y3 0.11288 0.00000 0.00000 -0.00363 -0.00363 0.10925 Z3 -2.85208 0.00000 0.00000 0.00032 0.00033 -2.85176 X4 1.05774 -0.00001 0.00000 0.00095 0.00098 1.05872 Y4 0.39738 0.00001 0.00000 0.00077 0.00077 0.39814 Z4 0.92909 -0.00001 0.00000 -0.00158 -0.00161 0.92748 X5 1.27049 0.00002 0.00000 0.00207 0.00211 1.27260 Y5 2.46105 0.00000 0.00000 0.00063 0.00063 2.46168 Z5 0.90047 -0.00003 0.00000 -0.00473 -0.00477 0.89571 X6 0.45752 -0.00001 0.00000 0.00246 0.00254 0.46006 Y6 -0.11288 0.00000 0.00000 0.00363 0.00363 -0.10925 Z6 2.85208 0.00000 0.00000 -0.00032 -0.00033 2.85176 X7 3.55125 0.00000 0.00000 0.00040 0.00040 3.55165 Y7 -0.83400 -0.00003 0.00000 -0.00035 -0.00037 -0.83437 Z7 0.34077 -0.00001 0.00000 -0.00192 -0.00201 0.33875 X8 3.57251 0.00001 0.00000 -0.00029 -0.00029 3.57222 Y8 -2.89565 0.00000 0.00000 -0.00042 -0.00043 -2.89608 Z8 0.42191 0.00001 0.00000 -0.00379 -0.00389 0.41802 X9 -3.55125 0.00000 0.00000 -0.00040 -0.00040 -3.55165 Y9 0.83400 0.00003 0.00000 0.00035 0.00037 0.83437 Z9 -0.34077 0.00001 0.00000 0.00192 0.00201 -0.33875 X10 -3.57251 -0.00001 0.00000 0.00029 0.00029 -3.57222 Y10 2.89565 0.00000 0.00000 0.00042 0.00043 2.89608 Z10 -0.42191 -0.00001 0.00000 0.00379 0.00389 -0.41802 X11 5.66643 0.00000 0.00000 0.00106 0.00106 5.66749 Y11 0.38499 0.00001 0.00000 0.00007 0.00004 0.38504 Z11 -0.28390 -0.00001 0.00000 0.00109 0.00094 -0.28297 X12 5.73762 -0.00002 0.00000 0.00087 0.00087 5.73849 Y12 2.43785 0.00000 0.00000 0.00023 0.00021 2.43806 Z12 -0.39325 0.00002 0.00000 0.00399 0.00383 -0.38942 X13 7.41084 0.00001 0.00000 0.00158 0.00156 7.41240 Y13 -0.61512 0.00001 0.00000 0.00078 0.00074 -0.61438 Z13 -0.70233 0.00001 0.00000 0.00155 0.00135 -0.70098 X14 -5.66643 0.00000 0.00000 -0.00106 -0.00106 -5.66749 Y14 -0.38499 -0.00001 0.00000 -0.00007 -0.00004 -0.38504 Z14 0.28390 0.00001 0.00000 -0.00109 -0.00094 0.28297 X15 -5.73762 0.00002 0.00000 -0.00087 -0.00087 -5.73849 Y15 -2.43785 0.00000 0.00000 -0.00023 -0.00021 -2.43806 Z15 0.39325 -0.00002 0.00000 -0.00399 -0.00383 0.38942 X16 -7.41084 -0.00001 0.00000 -0.00158 -0.00156 -7.41240 Y16 0.61512 -0.00001 0.00000 -0.00078 -0.00074 0.61438 Z16 0.70233 -0.00001 0.00000 -0.00155 -0.00135 0.70098 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 18:52:49 2011.