Entering Link 1 = C:\G09W\l1.exe PID= 2808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene Anti 2 --------------------------------------- # 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 0.73907 -0.11245 0.20073 C -0.73907 0.11245 -0.20073 H 0.75736 -0.7161 1.11982 H 1.24548 -0.70329 -0.57385 H -1.24548 0.70329 0.57385 H -0.75736 0.7161 -1.11982 C -1.48192 -1.17638 -0.42387 C -2.54727 -1.58152 0.26832 H -1.08914 -1.81889 -1.21448 H -3.03817 -2.52931 0.06349 H -2.97373 -0.97661 1.06646 C 1.48192 1.17638 0.42387 C 2.54727 1.58152 -0.26832 H 1.08914 1.81889 1.21448 H 3.03817 2.52931 -0.06349 H 2.97373 0.97661 -1.06646 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 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548102 0.000000 3 H 1.099753 2.160934 0.000000 4 H 1.097961 2.177858 1.762655 0.000000 5 H 2.177858 1.097961 2.514777 3.082296 0.000000 6 H 2.160934 1.099753 3.059667 2.514777 1.762655 7 C 2.540637 1.504230 2.758478 2.772183 2.141146 8 C 3.600378 2.521736 3.520593 3.983146 2.647336 9 H 2.873516 2.209150 3.174065 2.665596 3.095804 10 H 4.486371 3.512062 4.337003 4.700017 3.731475 11 H 3.909101 2.790256 3.740548 4.535084 2.459996 12 C 1.504230 2.540637 2.142619 2.141146 2.772183 13 C 2.521736 3.600378 3.226418 2.647336 3.983146 14 H 2.209150 2.873516 2.558363 3.095804 2.665596 15 H 3.512062 4.486371 4.139442 3.731475 4.700017 16 H 2.790256 3.909101 3.543639 2.459996 4.535084 6 7 8 9 10 6 H 0.000000 7 C 2.142619 0.000000 8 C 3.226418 1.333501 0.000000 9 H 2.558363 1.091870 2.093128 0.000000 10 H 4.139442 2.118925 1.086845 2.436520 0.000000 11 H 3.543639 2.118126 1.088492 3.076330 1.849584 12 C 2.758478 3.877946 4.885138 4.273895 5.856038 13 C 3.520593 4.885138 6.020559 5.067692 6.943063 14 H 3.174065 4.273895 5.067692 4.886538 6.104612 15 H 4.337003 5.856038 6.943063 6.104612 7.907439 16 H 3.740548 4.990097 6.229530 4.933925 7.050612 11 12 13 14 15 11 H 0.000000 12 C 4.990097 0.000000 13 C 6.229530 1.333501 0.000000 14 H 4.933925 1.091870 2.093128 0.000000 15 H 7.050612 2.118925 1.086845 2.436520 0.000000 16 H 6.613365 2.118126 1.088492 3.076330 1.849584 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 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2869709 1.3344569 1.3139957 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 211.4781304943 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) = -234.611701940 A.U. after 13 cycles Convg = 0.3124D-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= 6.51D+01 5.14D+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= 1.11D+01 8.25D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.21D-01 1.28D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.96D-03 9.69D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 9.37D-06 3.85D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 9.60D-09 1.41D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-11 4.55D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.57D-14 2.14D-08. Inverted reduced A of dimension 162 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 -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47481 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40104 -0.39953 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.01998 0.02738 0.10998 0.11369 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15081 0.15791 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24365 0.29685 0.31242 Alpha virt. eigenvalues -- 0.37521 0.37740 0.48794 0.51649 0.53036 Alpha virt. eigenvalues -- 0.53183 0.54842 0.58051 0.60558 0.60761 Alpha virt. eigenvalues -- 0.65086 0.66978 0.67847 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74653 0.76280 0.79374 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86697 0.87550 0.90044 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93336 0.95928 0.96571 0.99385 1.10447 Alpha virt. eigenvalues -- 1.17496 1.18901 1.30452 1.30950 1.33663 Alpha virt. eigenvalues -- 1.37831 1.47354 1.48770 1.60940 1.62185 Alpha virt. eigenvalues -- 1.67714 1.71122 1.75444 1.85548 1.90202 Alpha virt. eigenvalues -- 1.91167 1.94117 1.98921 1.99923 2.01708 Alpha virt. eigenvalues -- 2.08914 2.13625 2.20149 2.23349 2.25385 Alpha virt. eigenvalues -- 2.34880 2.35732 2.41834 2.46353 2.51959 Alpha virt. eigenvalues -- 2.59868 2.61695 2.78477 2.78805 2.85128 Alpha virt. eigenvalues -- 2.93637 4.10560 4.12829 4.18611 4.32140 Alpha virt. eigenvalues -- 4.39379 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054513 0.351937 0.363122 0.367802 -0.038455 -0.043986 2 C 0.351937 5.054513 -0.043986 -0.038455 0.367802 0.363122 3 H 0.363122 -0.043986 0.596255 -0.035499 -0.004589 0.006296 4 H 0.367802 -0.038455 -0.035499 0.597678 0.005349 -0.004589 5 H -0.038455 0.367802 -0.004589 0.005349 0.597678 -0.035499 6 H -0.043986 0.363122 0.006296 -0.004589 -0.035499 0.596255 7 C -0.040988 0.388321 0.000495 -0.002065 -0.037925 -0.032413 8 C -0.001581 -0.032334 0.001643 0.000083 -0.006764 0.000805 9 H -0.002113 -0.056912 -0.000168 0.004046 0.005399 -0.001947 10 H -0.000103 0.004904 -0.000050 0.000005 0.000054 -0.000207 11 H 0.000191 -0.012409 0.000065 0.000020 0.007085 0.000155 12 C 0.388321 -0.040988 -0.032413 -0.037925 -0.002065 0.000495 13 C -0.032334 -0.001581 0.000805 -0.006764 0.000083 0.001643 14 H -0.056912 -0.002113 -0.001947 0.005399 0.004046 -0.000168 15 H 0.004904 -0.000103 -0.000207 0.000054 0.000005 -0.000050 16 H -0.012409 0.000191 0.000155 0.007085 0.000020 0.000065 7 8 9 10 11 12 1 C -0.040988 -0.001581 -0.002113 -0.000103 0.000191 0.388321 2 C 0.388321 -0.032334 -0.056912 0.004904 -0.012409 -0.040988 3 H 0.000495 0.001643 -0.000168 -0.000050 0.000065 -0.032413 4 H -0.002065 0.000083 0.004046 0.000005 0.000020 -0.037925 5 H -0.037925 -0.006764 0.005399 0.000054 0.007085 -0.002065 6 H -0.032413 0.000805 -0.001947 -0.000207 0.000155 0.000495 7 C 4.770310 0.685026 0.367103 -0.024694 -0.035263 0.003956 8 C 0.685026 5.007035 -0.047489 0.365373 0.368717 -0.000045 9 H 0.367103 -0.047489 0.610169 -0.008206 0.006121 0.000031 10 H -0.024694 0.365373 -0.008206 0.568448 -0.043779 0.000002 11 H -0.035263 0.368717 0.006121 -0.043779 0.574901 -0.000008 12 C 0.003956 -0.000045 0.000031 0.000002 -0.000008 4.770310 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685026 14 H 0.000031 0.000000 0.000006 0.000000 0.000000 0.367103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024694 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035263 13 14 15 16 1 C -0.032334 -0.056912 0.004904 -0.012409 2 C -0.001581 -0.002113 -0.000103 0.000191 3 H 0.000805 -0.001947 -0.000207 0.000155 4 H -0.006764 0.005399 0.000054 0.007085 5 H 0.000083 0.004046 0.000005 0.000020 6 H 0.001643 -0.000168 -0.000050 0.000065 7 C -0.000045 0.000031 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685026 0.367103 -0.024694 -0.035263 13 C 5.007035 -0.047489 0.365373 0.368717 14 H -0.047489 0.610169 -0.008206 0.006121 15 H 0.365373 -0.008206 0.568448 -0.043779 16 H 0.368717 0.006121 -0.043779 0.574901 Mulliken atomic charges: 1 1 C -0.301909 2 C -0.301909 3 H 0.150024 4 H 0.137776 5 H 0.137776 6 H 0.150024 7 C -0.041840 8 C -0.340468 9 H 0.123960 10 H 0.138252 11 H 0.134205 12 C -0.041840 13 C -0.340468 14 H 0.123960 15 H 0.138252 16 H 0.134205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014108 2 C -0.014108 7 C 0.082119 8 C -0.068011 12 C 0.082119 13 C -0.068011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103804 2 C 0.103804 3 H -0.043793 4 H -0.041218 5 H -0.041218 6 H -0.043793 7 C 0.069947 8 C -0.106864 9 H -0.013635 10 H 0.013833 11 H 0.017926 12 C 0.069947 13 C -0.106864 14 H -0.013635 15 H 0.013833 16 H 0.017926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018793 2 C 0.018793 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056312 8 C -0.075105 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056312 13 C -0.075105 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.4514 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= -39.2667 YY= -37.6514 ZZ= -37.8010 XY= 0.4461 XZ= -1.8745 YZ= 1.6182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0270 YY= 0.5883 ZZ= 0.4387 XY= 0.4461 XZ= -1.8745 YZ= 1.6182 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= -812.5312 YYYY= -373.0129 ZZZZ= -93.9961 XXXY= -209.8537 XXXZ= -21.6346 YYYX= -206.8298 YYYZ= 7.3395 ZZZX= 4.5246 ZZZY= -2.1487 XXYY= -177.2121 XXZZ= -150.6955 YYZZ= -80.3093 XXYZ= -4.2332 YYXZ= 7.5935 ZZXY= -78.6496 N-N= 2.114781304943D+02 E-N=-9.649227020193D+02 KE= 2.322229748321D+02 Symmetry AG KE= 1.176806984828D+02 Symmetry AU KE= 1.145422763493D+02 Exact polarizability: 78.004 21.955 61.121 -16.448 1.752 50.755 Approx polarizability: 102.790 23.257 78.993 -30.209 0.087 77.291 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 --- -29.5969 -11.3355 -0.0002 0.0008 0.0008 6.3672 Low frequencies --- 72.9020 80.5854 120.0804 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 -- 72.9020 80.5854 120.0750 Red. masses -- 2.6805 2.6929 2.4703 Frc consts -- 0.0084 0.0103 0.0210 IR Inten -- 0.0170 0.1177 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 -0.07 -0.04 0.06 0.18 -0.04 -0.05 0.13 2 6 -0.09 0.07 -0.07 -0.04 0.06 0.18 0.04 0.05 -0.13 3 1 -0.11 0.08 -0.06 -0.04 0.17 0.25 -0.25 0.04 0.19 4 1 -0.09 0.04 -0.05 -0.09 -0.06 0.24 0.03 -0.16 0.27 5 1 -0.09 0.04 -0.05 -0.09 -0.06 0.24 -0.03 0.16 -0.27 6 1 -0.11 0.08 -0.06 -0.04 0.17 0.25 0.25 -0.04 -0.19 7 6 -0.06 0.05 -0.07 0.03 0.06 -0.03 -0.01 0.07 -0.12 8 6 0.14 -0.12 0.13 0.02 -0.11 -0.15 0.14 0.02 0.08 9 1 -0.18 0.17 -0.23 0.10 0.20 -0.11 -0.15 0.12 -0.22 10 1 0.17 -0.14 0.14 0.08 -0.11 -0.32 0.11 0.02 0.13 11 1 0.27 -0.24 0.29 -0.06 -0.26 -0.07 0.29 -0.03 0.20 12 6 -0.06 0.05 -0.07 0.03 0.06 -0.03 0.01 -0.07 0.12 13 6 0.14 -0.12 0.13 0.02 -0.11 -0.15 -0.14 -0.02 -0.08 14 1 -0.18 0.17 -0.23 0.10 0.20 -0.11 0.15 -0.12 0.22 15 1 0.17 -0.14 0.14 0.08 -0.11 -0.32 -0.11 -0.02 -0.13 16 1 0.27 -0.24 0.29 -0.06 -0.26 -0.07 -0.29 0.03 -0.20 4 5 6 AU AG AG Frequencies -- 218.8509 348.5363 394.9931 Red. masses -- 1.7767 2.4956 1.9840 Frc consts -- 0.0501 0.1786 0.1824 IR Inten -- 0.1525 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.06 -0.02 -0.09 -0.06 -0.01 -0.10 0.03 2 6 -0.09 0.09 -0.06 0.02 0.09 0.06 0.01 0.10 -0.03 3 1 -0.12 0.00 -0.12 0.00 -0.21 -0.14 -0.14 0.05 0.13 4 1 -0.12 0.13 -0.11 -0.08 0.01 -0.17 -0.08 -0.29 0.13 5 1 -0.12 0.13 -0.11 0.08 -0.01 0.17 0.08 0.29 -0.13 6 1 -0.12 0.00 -0.12 0.00 0.21 0.14 0.14 -0.05 -0.13 7 6 0.07 -0.03 0.08 0.15 0.07 0.03 -0.04 0.11 0.09 8 6 0.02 -0.05 -0.01 0.13 0.10 -0.02 -0.04 -0.10 -0.01 9 1 0.30 -0.15 0.29 0.36 -0.01 0.20 0.09 0.09 0.17 10 1 0.22 -0.18 0.10 0.25 0.00 0.13 0.23 -0.21 -0.12 11 1 -0.23 0.05 -0.22 -0.02 0.23 -0.20 -0.30 -0.23 -0.05 12 6 0.07 -0.03 0.08 -0.15 -0.07 -0.03 0.04 -0.11 -0.09 13 6 0.02 -0.05 -0.01 -0.13 -0.10 0.02 0.04 0.10 0.01 14 1 0.30 -0.15 0.29 -0.36 0.01 -0.20 -0.09 -0.09 -0.17 15 1 0.22 -0.18 0.10 -0.25 0.00 -0.13 -0.23 0.21 0.12 16 1 -0.23 0.05 -0.22 0.02 -0.23 0.20 0.30 0.23 0.05 7 8 9 AU AG AU Frequencies -- 461.9724 625.4434 669.0864 Red. masses -- 1.9612 1.5573 1.4837 Frc consts -- 0.2466 0.3589 0.3913 IR Inten -- 2.9062 0.0000 19.9099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.05 -0.05 0.02 -0.02 0.06 -0.03 0.01 2 6 -0.11 -0.02 0.05 0.05 -0.02 0.02 0.06 -0.03 0.01 3 1 -0.17 0.15 0.17 -0.02 0.19 0.09 0.12 0.15 0.13 4 1 -0.19 -0.24 0.16 -0.05 -0.12 0.08 0.14 -0.10 0.12 5 1 -0.19 -0.24 0.16 0.05 0.12 -0.08 0.14 -0.10 0.12 6 1 -0.17 0.15 0.17 0.02 -0.19 -0.09 0.12 0.15 0.13 7 6 0.05 -0.08 -0.09 0.10 0.00 0.10 -0.09 0.06 -0.07 8 6 0.07 0.08 0.00 0.02 0.03 -0.03 0.00 -0.02 0.02 9 1 0.12 -0.12 -0.02 -0.08 0.18 -0.13 0.09 -0.11 0.15 10 1 -0.05 0.09 0.26 -0.21 0.23 -0.39 0.31 -0.24 0.30 11 1 0.20 0.31 -0.10 0.18 -0.17 0.20 -0.23 0.10 -0.19 12 6 0.05 -0.08 -0.09 -0.10 0.00 -0.10 -0.09 0.06 -0.07 13 6 0.07 0.08 0.00 -0.02 -0.03 0.03 0.00 -0.02 0.02 14 1 0.12 -0.12 -0.02 0.08 -0.18 0.13 0.09 -0.11 0.15 15 1 -0.05 0.09 0.26 0.21 -0.23 0.39 0.31 -0.24 0.30 16 1 0.20 0.31 -0.10 -0.18 0.17 -0.20 -0.23 0.10 -0.19 10 11 12 AU AG AU Frequencies -- 788.3633 938.1439 938.5899 Red. masses -- 1.2169 1.3478 1.9667 Frc consts -- 0.4456 0.6989 1.0208 IR Inten -- 4.0163 0.0000 14.7113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.08 -0.01 0.03 0.00 0.07 0.13 0.01 2 6 -0.03 -0.02 0.08 0.01 -0.03 0.00 0.07 0.13 0.01 3 1 0.38 -0.30 -0.11 0.02 0.01 -0.01 0.08 0.14 0.02 4 1 -0.23 0.27 -0.29 0.02 0.07 -0.01 0.10 0.15 0.02 5 1 -0.23 0.27 -0.29 -0.02 -0.07 0.01 0.10 0.15 0.02 6 1 0.38 -0.30 -0.11 -0.02 -0.01 0.01 0.08 0.14 0.02 7 6 -0.02 0.01 -0.04 0.02 0.00 0.02 -0.01 -0.09 -0.01 8 6 0.02 0.00 -0.01 -0.06 0.07 -0.07 -0.09 -0.06 -0.05 9 1 0.08 0.04 -0.01 -0.05 -0.03 0.01 0.05 -0.01 -0.06 10 1 0.02 -0.02 0.11 0.39 -0.23 0.24 -0.19 -0.12 0.45 11 1 0.06 0.08 -0.04 0.19 -0.27 0.32 0.35 0.05 0.12 12 6 -0.02 0.01 -0.04 -0.02 0.00 -0.02 -0.01 -0.09 -0.01 13 6 0.02 0.00 -0.01 0.06 -0.07 0.07 -0.09 -0.06 -0.05 14 1 0.08 0.04 -0.01 0.05 0.03 -0.01 0.05 -0.01 -0.06 15 1 0.02 -0.02 0.11 -0.39 0.23 -0.24 -0.19 -0.12 0.45 16 1 0.06 0.08 -0.04 -0.19 0.27 -0.32 0.35 0.05 0.12 13 14 15 AU AG AG Frequencies -- 939.6585 941.9421 1002.6306 Red. masses -- 1.4402 1.4235 1.8423 Frc consts -- 0.7492 0.7442 1.0912 IR Inten -- 59.3995 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.05 0.08 0.04 -0.11 -0.11 0.07 2 6 -0.03 -0.05 -0.01 0.05 -0.08 -0.04 0.11 0.11 -0.07 3 1 -0.05 -0.06 -0.01 0.01 -0.08 -0.07 -0.17 -0.44 -0.15 4 1 -0.04 -0.07 0.00 0.04 0.28 -0.05 -0.12 0.13 -0.13 5 1 -0.04 -0.07 0.00 -0.04 -0.28 0.05 0.12 -0.13 0.13 6 1 -0.05 -0.06 -0.01 -0.01 0.08 0.07 0.17 0.44 0.15 7 6 0.03 0.01 0.04 0.00 0.04 0.00 0.02 -0.07 0.01 8 6 -0.04 0.08 -0.07 0.04 0.05 0.05 -0.05 -0.03 0.01 9 1 -0.03 0.01 0.01 -0.17 -0.15 0.07 -0.02 -0.23 0.11 10 1 0.41 -0.21 0.19 0.22 0.04 -0.35 -0.20 0.06 -0.05 11 1 0.19 -0.27 0.32 -0.36 -0.14 -0.03 0.10 -0.13 0.17 12 6 0.03 0.01 0.04 0.00 -0.04 0.00 -0.02 0.07 -0.01 13 6 -0.04 0.08 -0.07 -0.04 -0.05 -0.05 0.05 0.03 -0.01 14 1 -0.03 0.01 0.01 0.17 0.15 -0.07 0.02 0.23 -0.11 15 1 0.41 -0.21 0.19 -0.22 -0.04 0.35 0.20 -0.06 0.05 16 1 0.19 -0.27 0.32 0.36 0.14 0.03 -0.10 0.13 -0.17 16 17 18 AG AU AG Frequencies -- 1033.3186 1035.5590 1042.5269 Red. masses -- 2.4690 1.0884 1.3292 Frc consts -- 1.5532 0.6877 0.8511 IR Inten -- 0.0000 19.3742 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.08 0.10 -0.01 -0.01 0.00 -0.03 0.05 -0.05 2 6 -0.22 0.08 -0.10 -0.01 -0.01 0.00 0.03 -0.05 0.05 3 1 0.28 -0.15 0.04 -0.08 -0.08 -0.04 -0.04 0.12 0.01 4 1 0.35 0.10 0.04 0.07 0.02 0.03 -0.02 -0.06 0.04 5 1 -0.35 -0.10 -0.04 0.07 0.02 0.03 0.02 0.06 -0.04 6 1 -0.28 0.15 -0.04 -0.08 -0.08 -0.04 0.04 -0.12 -0.01 7 6 0.02 0.00 0.02 0.03 -0.01 0.05 -0.06 0.05 -0.06 8 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 9 1 0.12 -0.11 0.16 -0.27 0.31 -0.36 0.38 -0.22 0.38 10 1 -0.04 0.11 -0.25 0.11 -0.10 0.20 -0.11 0.09 -0.11 11 1 0.08 -0.17 0.19 -0.14 0.19 -0.24 0.19 -0.11 0.18 12 6 -0.02 0.00 -0.02 0.03 -0.01 0.05 0.06 -0.05 0.06 13 6 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 14 1 -0.12 0.11 -0.16 -0.27 0.31 -0.36 -0.38 0.22 -0.38 15 1 0.04 -0.11 0.25 0.11 -0.10 0.20 0.11 -0.09 0.11 16 1 -0.08 0.17 -0.19 -0.14 0.19 -0.24 -0.19 0.11 -0.18 19 20 21 AU AG AU Frequencies -- 1068.4709 1203.1571 1250.4785 Red. masses -- 1.3464 2.0982 1.4146 Frc consts -- 0.9056 1.7896 1.3033 IR Inten -- 9.5456 0.0000 0.5751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 -0.03 0.09 0.12 -0.01 -0.04 -0.07 2 6 -0.03 -0.07 -0.01 0.03 -0.09 -0.12 -0.01 -0.04 -0.07 3 1 -0.24 -0.17 -0.07 0.16 -0.12 -0.02 0.37 0.27 0.13 4 1 0.28 0.07 0.08 0.04 0.38 -0.07 -0.29 -0.31 -0.05 5 1 0.28 0.07 0.08 -0.04 -0.38 0.07 -0.29 -0.31 -0.05 6 1 -0.24 -0.17 -0.07 -0.16 0.12 0.02 0.37 0.27 0.13 7 6 -0.02 0.08 0.02 0.00 0.12 0.08 0.02 0.07 0.07 8 6 0.01 -0.04 -0.03 -0.01 -0.07 -0.03 -0.01 -0.04 -0.02 9 1 0.34 0.20 0.11 0.17 0.27 0.04 0.01 0.13 0.01 10 1 -0.17 0.03 0.12 -0.21 -0.01 0.19 -0.16 0.01 0.10 11 1 0.26 0.13 -0.02 0.21 0.16 -0.07 0.12 0.08 -0.03 12 6 -0.02 0.08 0.02 0.00 -0.12 -0.08 0.02 0.07 0.07 13 6 0.01 -0.04 -0.03 0.01 0.07 0.03 -0.01 -0.04 -0.02 14 1 0.34 0.20 0.11 -0.17 -0.27 -0.04 0.01 0.13 0.01 15 1 -0.17 0.03 0.12 0.21 0.01 -0.19 -0.16 0.01 0.10 16 1 0.26 0.13 -0.02 -0.21 -0.16 0.07 0.12 0.08 -0.03 22 23 24 AU AG AG Frequencies -- 1287.9005 1322.8312 1338.3287 Red. masses -- 1.2814 1.1067 1.2606 Frc consts -- 1.2523 1.1410 1.3303 IR Inten -- 6.5479 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.03 0.02 0.02 -0.04 -0.01 0.01 0.04 2 6 0.09 0.02 0.03 -0.02 -0.02 0.04 0.01 -0.01 -0.04 3 1 -0.40 -0.19 -0.10 -0.46 -0.11 -0.12 0.20 0.01 0.05 4 1 -0.41 -0.20 -0.13 0.36 0.11 0.12 -0.25 -0.03 -0.08 5 1 -0.41 -0.20 -0.13 -0.36 -0.11 -0.12 0.25 0.03 0.08 6 1 -0.40 -0.19 -0.10 0.46 0.11 0.12 -0.20 -0.01 -0.05 7 6 -0.01 0.05 0.00 0.02 0.00 0.00 0.01 -0.05 -0.05 8 6 0.00 -0.03 -0.02 -0.03 0.00 0.03 -0.04 0.03 0.05 9 1 -0.14 -0.12 0.07 0.18 0.19 -0.08 0.42 0.32 -0.15 10 1 -0.05 -0.02 0.10 -0.05 0.01 0.04 0.03 0.01 -0.02 11 1 0.05 0.05 -0.05 -0.11 -0.08 0.05 -0.20 -0.14 0.09 12 6 -0.01 0.05 0.00 -0.02 0.00 0.00 -0.01 0.05 0.05 13 6 0.00 -0.03 -0.02 0.03 0.00 -0.03 0.04 -0.03 -0.05 14 1 -0.14 -0.12 0.07 -0.18 -0.19 0.08 -0.42 -0.32 0.15 15 1 -0.05 -0.02 0.10 0.05 -0.01 -0.04 -0.03 -0.01 0.02 16 1 0.05 0.05 -0.05 0.11 0.08 -0.05 0.20 0.14 -0.09 25 26 27 AU AG AG Frequencies -- 1342.6008 1383.8850 1474.2644 Red. masses -- 1.2407 1.4087 1.1814 Frc consts -- 1.3177 1.5896 1.5129 IR Inten -- 1.3820 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.10 -0.07 -0.04 -0.04 -0.01 0.00 2 6 0.03 0.00 -0.01 0.10 0.07 0.04 0.04 0.01 0.00 3 1 -0.07 -0.02 -0.02 0.40 0.14 0.10 0.08 -0.14 -0.09 4 1 -0.17 -0.12 -0.05 0.45 0.13 0.16 0.14 -0.06 0.14 5 1 -0.17 -0.12 -0.05 -0.45 -0.13 -0.16 -0.14 0.06 -0.14 6 1 -0.07 -0.02 -0.02 -0.40 -0.14 -0.10 -0.08 0.14 0.09 7 6 0.02 -0.02 -0.05 0.01 0.01 -0.02 -0.06 -0.05 0.02 8 6 -0.05 0.02 0.06 -0.01 0.00 0.01 -0.02 0.00 0.02 9 1 0.43 0.35 -0.15 0.01 0.00 -0.02 0.12 0.13 -0.03 10 1 -0.04 0.00 0.05 -0.08 0.00 0.11 0.31 -0.08 -0.33 11 1 -0.25 -0.17 0.10 -0.12 -0.08 0.02 0.28 0.29 -0.06 12 6 0.02 -0.02 -0.05 -0.01 -0.01 0.02 0.06 0.05 -0.02 13 6 -0.05 0.02 0.06 0.01 0.00 -0.01 0.02 0.00 -0.02 14 1 0.43 0.35 -0.15 -0.01 0.00 0.02 -0.12 -0.13 0.03 15 1 -0.04 0.00 0.05 0.08 0.00 -0.11 -0.31 0.08 0.33 16 1 -0.25 -0.17 0.10 0.12 0.08 -0.02 -0.28 -0.29 0.06 28 29 30 AU AG AU Frequencies -- 1476.7753 1508.6688 1522.8161 Red. masses -- 1.1824 1.1095 1.1068 Frc consts -- 1.5193 1.4879 1.5123 IR Inten -- 1.5139 0.0000 5.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.06 0.00 -0.01 0.06 0.00 2 6 -0.03 0.00 0.00 0.00 0.06 0.00 -0.01 0.06 0.00 3 1 0.05 -0.10 -0.05 -0.20 0.35 0.26 0.22 -0.35 -0.26 4 1 0.10 -0.01 0.09 0.00 0.36 -0.31 0.04 -0.36 0.33 5 1 0.10 -0.01 0.09 0.00 -0.36 0.31 0.04 -0.36 0.33 6 1 0.05 -0.10 -0.05 0.20 -0.35 -0.26 0.22 -0.35 -0.26 7 6 0.06 0.04 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.00 8 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 9 1 -0.14 -0.15 0.03 0.04 0.02 0.00 0.02 0.00 0.01 10 1 -0.33 0.08 0.35 0.09 -0.02 -0.11 0.06 -0.02 -0.07 11 1 -0.29 -0.31 0.06 0.09 0.08 -0.01 0.06 0.05 0.00 12 6 0.06 0.04 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 13 6 0.02 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.14 -0.15 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 15 1 -0.33 0.08 0.35 -0.09 0.02 0.11 0.06 -0.02 -0.07 16 1 -0.29 -0.31 0.06 -0.09 -0.08 0.01 0.06 0.05 0.00 31 32 33 AG AU AG Frequencies -- 1731.3729 1734.6327 3021.2974 Red. masses -- 4.4474 4.4963 1.0617 Frc consts -- 7.8548 7.9711 5.7102 IR Inten -- 0.0000 18.1371 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.04 -0.03 0.01 -0.01 0.04 -0.02 2 6 0.03 0.02 -0.01 -0.04 -0.03 0.01 0.01 -0.04 0.02 3 1 -0.08 -0.07 -0.02 -0.04 -0.06 -0.01 0.00 -0.34 0.53 4 1 0.08 0.08 0.00 0.10 0.09 0.01 0.15 -0.16 -0.24 5 1 -0.08 -0.08 0.00 0.10 0.09 0.01 -0.15 0.16 0.24 6 1 0.08 0.07 0.02 -0.04 -0.06 -0.01 0.00 0.34 -0.53 7 6 -0.23 -0.13 0.13 0.23 0.13 -0.13 0.00 0.00 0.00 8 6 0.21 0.09 -0.13 -0.21 -0.09 0.13 0.00 0.00 0.00 9 1 0.13 0.25 0.05 -0.14 -0.26 -0.04 -0.01 0.01 0.01 10 1 -0.10 0.21 0.23 0.10 -0.20 -0.22 0.00 0.00 0.00 11 1 -0.17 -0.32 -0.07 0.16 0.31 0.07 0.00 -0.01 -0.01 12 6 0.23 0.13 -0.13 0.23 0.13 -0.13 0.00 0.00 0.00 13 6 -0.21 -0.09 0.13 -0.21 -0.09 0.13 0.00 0.00 0.00 14 1 -0.13 -0.25 -0.05 -0.14 -0.26 -0.04 0.01 -0.01 -0.01 15 1 0.10 -0.21 -0.23 0.10 -0.20 -0.22 0.00 0.00 0.00 16 1 0.17 0.32 0.07 0.16 0.31 0.07 0.00 0.01 0.01 34 35 36 AU AG AU Frequencies -- 3030.8207 3059.7336 3079.7282 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7433 6.0593 6.1622 IR Inten -- 53.5537 0.0000 35.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.01 0.06 0.02 -0.01 -0.06 2 6 -0.01 0.04 -0.02 0.02 -0.01 -0.06 0.02 -0.01 -0.06 3 1 0.00 -0.32 0.50 -0.01 0.18 -0.26 0.01 -0.21 0.31 4 1 0.17 -0.20 -0.28 0.29 -0.34 -0.45 -0.27 0.31 0.41 5 1 0.17 -0.20 -0.28 -0.29 0.34 0.45 -0.27 0.31 0.41 6 1 0.00 -0.32 0.50 0.01 -0.18 0.26 0.01 -0.21 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.02 -0.03 -0.04 0.04 -0.07 -0.08 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 -0.02 0.03 0.04 0.04 -0.07 -0.08 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3135.8230 3136.9063 3155.8664 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2775 6.2817 6.2557 IR Inten -- 0.0000 55.9329 14.8859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 0.00 -0.03 0.04 0.00 -0.01 0.01 4 1 0.02 -0.02 -0.03 -0.05 0.05 0.07 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 -0.05 0.05 0.07 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 -0.03 0.04 0.00 -0.01 0.01 7 6 0.02 -0.03 -0.04 0.02 -0.03 -0.04 0.01 -0.01 -0.01 8 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.01 0.03 9 1 -0.24 0.40 0.49 -0.24 0.39 0.49 -0.06 0.09 0.12 10 1 -0.07 -0.15 -0.03 -0.07 -0.14 -0.03 0.18 0.36 0.08 11 1 -0.03 0.05 0.07 -0.03 0.05 0.06 0.21 -0.31 -0.40 12 6 -0.02 0.03 0.04 0.02 -0.03 -0.04 0.01 -0.01 -0.01 13 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.01 0.03 14 1 0.24 -0.40 -0.49 -0.24 0.39 0.49 -0.06 0.09 0.12 15 1 0.07 0.15 0.03 -0.07 -0.14 -0.03 0.18 0.36 0.08 16 1 0.03 -0.05 -0.07 -0.03 0.05 0.06 0.21 -0.31 -0.40 40 41 42 AG AG AU Frequencies -- 3156.1266 3234.0813 3234.1103 Red. masses -- 1.0663 1.1156 1.1156 Frc consts -- 6.2583 6.8745 6.8748 IR Inten -- 0.0000 0.0000 45.4609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.04 0.01 -0.03 -0.01 -0.06 -0.03 0.01 0.06 0.03 9 1 0.06 -0.10 -0.12 -0.03 0.04 0.05 0.03 -0.04 -0.06 10 1 -0.18 -0.36 -0.08 0.25 0.48 0.10 -0.25 -0.48 -0.10 11 1 -0.21 0.31 0.40 -0.17 0.23 0.31 0.17 -0.23 -0.32 12 6 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 6 -0.04 -0.01 0.03 0.01 0.06 0.03 0.01 0.06 0.03 14 1 -0.06 0.10 0.12 0.03 -0.04 -0.05 0.03 -0.04 -0.06 15 1 0.18 0.36 0.08 -0.25 -0.48 -0.10 -0.25 -0.48 -0.10 16 1 0.21 -0.31 -0.40 0.17 -0.23 -0.31 0.17 -0.23 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.808891352.416221373.47575 X 0.84290 -0.38319 0.37774 Y 0.53807 0.60039 -0.59162 Z -0.00009 0.70192 0.71225 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78165 0.06404 0.06306 Rotational constants (GHZ): 16.28697 1.33446 1.31400 Zero-point vibrational energy 374095.3 (Joules/Mol) 89.41093 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.89 115.94 172.76 314.88 501.47 (Kelvin) 568.31 664.67 899.87 962.66 1134.28 1349.78 1350.42 1351.96 1355.24 1442.56 1486.71 1489.94 1499.96 1537.29 1731.07 1799.16 1853.00 1903.26 1925.55 1931.70 1991.10 2121.14 2124.75 2170.64 2190.99 2491.06 2495.75 4346.97 4360.67 4402.27 4431.04 4511.74 4513.30 4540.58 4540.96 4653.12 4653.16 Zero-point correction= 0.142485 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150785 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469217 Sum of electronic and thermal Energies= -234.461861 Sum of electronic and thermal Enthalpies= -234.460917 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.467 83.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.506 18.034 Vibration 1 0.599 1.967 4.073 Vibration 2 0.600 1.962 3.877 Vibration 3 0.609 1.933 3.099 Vibration 4 0.647 1.812 1.969 Vibration 5 0.726 1.578 1.173 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.996741D-51 -51.001418 -117.435104 Total V=0 0.344485D+15 14.537170 33.473072 Vib (Bot) 0.209984D-63 -63.677814 -146.623586 Vib (Bot) 1 0.282791D+01 0.451465 1.039537 Vib (Bot) 2 0.255536D+01 0.407452 0.938194 Vib (Bot) 3 0.170189D+01 0.230930 0.531737 Vib (Bot) 4 0.904263D+00 -0.043705 -0.100635 Vib (Bot) 5 0.529858D+00 -0.275841 -0.635147 Vib (Bot) 6 0.452887D+00 -0.344010 -0.792113 Vib (Bot) 7 0.367577D+00 -0.434652 -1.000823 Vib (V=0) 0.725727D+02 1.860774 4.284589 Vib (V=0) 1 0.337177D+01 0.527858 1.215437 Vib (V=0) 2 0.310382D+01 0.491896 1.132633 Vib (V=0) 3 0.227381D+01 0.356755 0.821458 Vib (V=0) 4 0.153329D+01 0.185625 0.427417 Vib (V=0) 5 0.122853D+01 0.089384 0.205815 Vib (V=0) 6 0.117462D+01 0.069896 0.160941 Vib (V=0) 7 0.112057D+01 0.049441 0.113841 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162405D+06 5.210599 11.997849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007539 -0.000036114 0.000014854 2 6 -0.000007539 0.000036114 -0.000014854 3 1 -0.000010030 0.000002182 0.000003312 4 1 -0.000001476 0.000005600 0.000005661 5 1 0.000001476 -0.000005600 -0.000005661 6 1 0.000010030 -0.000002182 -0.000003312 7 6 -0.000005916 -0.000028734 0.000026192 8 6 0.000020238 -0.000004561 -0.000004670 9 1 0.000006710 0.000004769 -0.000004451 10 1 -0.000012217 0.000002697 0.000005217 11 1 -0.000008699 0.000009230 -0.000003091 12 6 0.000005916 0.000028734 -0.000026192 13 6 -0.000020238 0.000004561 0.000004670 14 1 -0.000006710 -0.000004769 0.000004451 15 1 0.000012217 -0.000002697 -0.000005217 16 1 0.000008699 -0.000009230 0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036114 RMS 0.000013235 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 --- 0.00051 0.00068 0.00132 0.00351 0.01122 Eigenvalues --- 0.01255 0.01451 0.02843 0.02991 0.03442 Eigenvalues --- 0.04582 0.04836 0.06015 0.06185 0.06665 Eigenvalues --- 0.07630 0.08233 0.08779 0.08865 0.11711 Eigenvalues --- 0.13017 0.14207 0.15225 0.17125 0.17251 Eigenvalues --- 0.20252 0.21385 0.24095 0.30946 0.43246 Eigenvalues --- 0.51015 0.58319 0.58610 0.69765 0.74446 Eigenvalues --- 0.81568 0.82332 0.84121 0.95183 0.96747 Eigenvalues --- 1.48186 1.48207 Angle between quadratic step and forces= 68.66 degrees. ClnCor: largest displacement from symmetrization is 4.37D-11 for atom 16. 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 0.000002 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.39663 0.00001 0.00000 -0.00002 -0.00002 1.39661 Y1 -0.21250 -0.00004 0.00000 -0.00010 -0.00009 -0.21259 Z1 0.37932 0.00001 0.00000 0.00010 0.00010 0.37942 X2 -1.39663 -0.00001 0.00000 0.00002 0.00002 -1.39661 Y2 0.21250 0.00004 0.00000 0.00010 0.00009 0.21259 Z2 -0.37932 -0.00001 0.00000 -0.00010 -0.00010 -0.37942 X3 1.43120 -0.00001 0.00000 -0.00027 -0.00025 1.43094 Y3 -1.35323 0.00000 0.00000 -0.00006 -0.00005 -1.35328 Z3 2.11616 0.00000 0.00000 0.00012 0.00012 2.11627 X4 2.35361 0.00000 0.00000 0.00000 0.00001 2.35362 Y4 -1.32903 0.00001 0.00000 -0.00006 -0.00004 -1.32907 Z4 -1.08442 0.00001 0.00000 0.00012 0.00011 -1.08431 X5 -2.35361 0.00000 0.00000 0.00000 -0.00001 -2.35362 Y5 1.32903 -0.00001 0.00000 0.00006 0.00004 1.32907 Z5 1.08442 -0.00001 0.00000 -0.00012 -0.00011 1.08431 X6 -1.43120 0.00001 0.00000 0.00027 0.00025 -1.43094 Y6 1.35323 0.00000 0.00000 0.00006 0.00005 1.35328 Z6 -2.11616 0.00000 0.00000 -0.00012 -0.00012 -2.11627 X7 -2.80042 -0.00001 0.00000 0.00008 0.00010 -2.80033 Y7 -2.22303 -0.00003 0.00000 -0.00001 -0.00003 -2.22307 Z7 -0.80099 0.00003 0.00000 -0.00003 -0.00003 -0.80102 X8 -4.81364 0.00002 0.00000 0.00019 0.00021 -4.81343 Y8 -2.98865 0.00000 0.00000 -0.00005 -0.00008 -2.98873 Z8 0.50705 0.00000 0.00000 0.00008 0.00009 0.50714 X9 -2.05817 0.00001 0.00000 0.00004 0.00007 -2.05811 Y9 -3.43721 0.00000 0.00000 0.00025 0.00023 -3.43698 Z9 -2.29504 0.00000 0.00000 -0.00027 -0.00027 -2.29531 X10 -5.74131 -0.00001 0.00000 -0.00011 -0.00007 -5.74138 Y10 -4.77970 0.00000 0.00000 0.00008 0.00004 -4.77966 Z10 0.11998 0.00001 0.00000 0.00015 0.00016 0.12014 X11 -5.61953 -0.00001 0.00000 0.00020 0.00022 -5.61930 Y11 -1.84553 0.00001 0.00000 0.00010 0.00006 -1.84547 Z11 2.01531 0.00000 0.00000 0.00000 0.00001 2.01532 X12 2.80042 0.00001 0.00000 -0.00008 -0.00010 2.80033 Y12 2.22303 0.00003 0.00000 0.00001 0.00003 2.22307 Z12 0.80099 -0.00003 0.00000 0.00003 0.00003 0.80102 X13 4.81364 -0.00002 0.00000 -0.00019 -0.00021 4.81343 Y13 2.98865 0.00000 0.00000 0.00005 0.00008 2.98873 Z13 -0.50705 0.00000 0.00000 -0.00008 -0.00009 -0.50714 X14 2.05817 -0.00001 0.00000 -0.00004 -0.00007 2.05811 Y14 3.43721 0.00000 0.00000 -0.00025 -0.00023 3.43698 Z14 2.29504 0.00000 0.00000 0.00027 0.00027 2.29531 X15 5.74131 0.00001 0.00000 0.00011 0.00007 5.74138 Y15 4.77970 0.00000 0.00000 -0.00008 -0.00004 4.77966 Z15 -0.11998 -0.00001 0.00000 -0.00015 -0.00016 -0.12014 X16 5.61953 0.00001 0.00000 -0.00020 -0.00022 5.61930 Y16 1.84553 -0.00001 0.00000 -0.00010 -0.00006 1.84547 Z16 -2.01531 0.00000 0.00000 0.00000 -0.00001 -2.01532 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.466159D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-104|Freq|RB3LYP|6-31G(d)|C6H10|SL2810|26-Nov-2012|0||# f req b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.739 065,-0.112452,0.200729|C,-0.739065,0.112452,-0.200729|H,0.757358,-0.71 6098,1.119823|H,1.245477,-0.703292,-0.57385|H,-1.245477,0.703292,0.573 85|H,-0.757358,0.716098,-1.119823|C,-1.48192,-1.176379,-0.423866|C,-2. 547268,-1.581523,0.268317|H,-1.089137,-1.818894,-1.214483|H,-3.03817,- 2.529306,0.06349|H,-2.973726,-0.976611,1.066458|C,1.48192,1.176379,0.4 23866|C,2.547268,1.581523,-0.268317|H,1.089137,1.818894,1.214483|H,3.0 3817,2.529306,-0.06349|H,2.973726,0.976611,-1.066458||Version=EM64W-G0 9RevC.01|State=1-AG|HF=-234.6117019|RMSD=3.124e-009|RMSF=1.324e-005|Ze roPoint=0.1424854|Thermal=0.1498411|Dipole=0.,0.,0.|DipoleDeriv=0.1030 661,-0.0328873,0.0201486,-0.1157965,0.0433078,-0.0219734,0.0139803,-0. 0197599,0.1650384,0.1030661,-0.0328873,0.0201486,-0.1157964,0.0433078, 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:19:10 2012.