Entering Link 1 = C:\G09W\l1.exe PID= 1136. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 28-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\1_5_heaxidiene_631G_APP_FR EQUENCY.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; ---------------------------- 1,5-hexadiene 631G frequency ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.56016 -0.21132 0.49066 C -0.56016 0.21132 -0.49066 H 0.67321 -1.3033 0.47253 H 0.24319 0.05597 1.50923 H -0.67321 1.3033 -0.47253 H -0.24319 -0.05597 -1.50923 C 1.8794 0.44129 0.18032 H 1.89052 1.53221 0.2244 C 2.99891 -0.20345 -0.15024 H 3.03634 -1.28973 -0.20904 H 3.92221 0.32586 -0.37065 C -1.8794 -0.44129 -0.18032 H -1.89052 -1.53221 -0.2244 C -2.99891 0.20345 0.15024 H -3.03634 1.28973 0.20904 H -3.92221 -0.32586 0.37065 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 0.560164 -0.211317 0.490663 2 6 0 -0.560164 0.211317 -0.490663 3 1 0 0.673213 -1.303298 0.472530 4 1 0 0.243194 0.055965 1.509229 5 1 0 -0.673213 1.303298 -0.472530 6 1 0 -0.243194 -0.055965 -1.509229 7 6 0 1.879397 0.441289 0.180320 8 1 0 1.890518 1.532208 0.224404 9 6 0 2.998908 -0.203453 -0.150243 10 1 0 3.036335 -1.289727 -0.209036 11 1 0 3.922211 0.325855 -0.370649 12 6 0 -1.879397 -0.441289 -0.180320 13 1 0 -1.890518 -1.532208 -0.224404 14 6 0 -2.998908 0.203453 0.150243 15 1 0 -3.036335 1.289727 0.209036 16 1 0 -3.922211 -0.325855 0.370649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160806 1.762741 0.000000 5 H 2.177847 1.097967 3.082263 2.514560 0.000000 6 H 2.160806 1.099721 2.514560 3.059443 1.762741 7 C 1.504189 2.540583 2.140993 2.142810 2.772200 8 H 2.209212 2.874355 3.095722 2.558075 2.666615 9 C 2.521566 3.599293 2.646953 3.227244 3.982291 10 H 2.789977 3.907333 2.459484 3.544708 4.533647 11 H 3.511947 4.485443 3.731096 4.140283 4.699329 12 C 2.540583 1.504189 2.772200 2.758120 2.140993 13 H 2.874355 2.209212 2.666615 3.174981 3.095722 14 C 3.599293 2.521566 3.982291 3.518497 2.646953 15 H 3.907333 2.789977 4.533647 3.737376 2.459484 16 H 4.485443 3.511947 4.699329 4.335060 3.731096 6 7 8 9 10 6 H 0.000000 7 C 2.758120 0.000000 8 H 3.174981 1.091866 0.000000 9 C 3.518497 1.333517 2.093181 0.000000 10 H 3.737376 2.118140 3.076375 1.088507 0.000000 11 H 4.335060 2.118957 2.436626 1.086846 1.849594 12 C 2.142810 3.877826 4.274430 4.884192 4.988496 13 H 2.558075 4.274430 4.887567 5.067305 4.932841 14 C 3.227244 4.884192 5.067305 6.019108 6.227586 15 H 3.544708 4.988496 4.932841 6.227586 6.611028 16 H 4.140283 5.855202 6.104228 6.941772 7.048861 11 12 13 14 15 11 H 0.000000 12 C 5.855202 0.000000 13 H 6.104228 1.091866 0.000000 14 C 6.941772 1.333517 2.093181 0.000000 15 H 7.048861 2.118140 3.076375 1.088507 0.000000 16 H 7.906275 2.118957 2.436626 1.086846 1.849594 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 0.560164 -0.211317 0.490663 2 6 0 -0.560164 0.211317 -0.490663 3 1 0 0.673213 -1.303298 0.472530 4 1 0 0.243194 0.055965 1.509229 5 1 0 -0.673213 1.303298 -0.472530 6 1 0 -0.243194 -0.055965 -1.509229 7 6 0 1.879397 0.441289 0.180320 8 1 0 1.890518 1.532208 0.224404 9 6 0 2.998908 -0.203453 -0.150243 10 1 0 3.036335 -1.289727 -0.209036 11 1 0 3.922211 0.325855 -0.370649 12 6 0 -1.879397 -0.441289 -0.180320 13 1 0 -1.890518 -1.532208 -0.224404 14 6 0 -2.998908 0.203453 0.150243 15 1 0 -3.036335 1.289727 0.209036 16 1 0 -3.922211 -0.325855 0.370649 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706335 1.3349194 1.3145436 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 211.4885978484 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) = -234.611710206 A.U. after 13 cycles Convg = 0.2423D-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= 7.65D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.50D-11 9.30D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.06D-14 4.14D-08. Inverted reduced A of dimension 160 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 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79364 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 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 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 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12835 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054552 0.351921 0.367800 0.363101 -0.038450 -0.043997 2 C 0.351921 5.054552 -0.038450 -0.043997 0.367800 0.363101 3 H 0.367800 -0.038450 0.597700 -0.035492 0.005352 -0.004590 4 H 0.363101 -0.043997 -0.035492 0.596275 -0.004590 0.006300 5 H -0.038450 0.367800 0.005352 -0.004590 0.597700 -0.035492 6 H -0.043997 0.363101 -0.004590 0.006300 -0.035492 0.596275 7 C 0.388354 -0.041045 -0.037938 -0.032387 -0.002063 0.000500 8 H -0.056890 -0.002103 0.005400 -0.001959 0.004039 -0.000168 9 C -0.032351 -0.001603 -0.006776 0.000825 0.000082 0.001655 10 H -0.012410 0.000191 0.007090 0.000154 0.000020 0.000066 11 H 0.004903 -0.000103 0.000054 -0.000207 0.000005 -0.000051 12 C -0.041045 0.388354 -0.002063 0.000500 -0.037938 -0.032387 13 H -0.002103 -0.056890 0.004039 -0.000168 0.005400 -0.001959 14 C -0.001603 -0.032351 0.000082 0.001655 -0.006776 0.000825 15 H 0.000191 -0.012410 0.000020 0.000066 0.007090 0.000154 16 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 7 8 9 10 11 12 1 C 0.388354 -0.056890 -0.032351 -0.012410 0.004903 -0.041045 2 C -0.041045 -0.002103 -0.001603 0.000191 -0.000103 0.388354 3 H -0.037938 0.005400 -0.006776 0.007090 0.000054 -0.002063 4 H -0.032387 -0.001959 0.000825 0.000154 -0.000207 0.000500 5 H -0.002063 0.004039 0.000082 0.000020 0.000005 -0.037938 6 H 0.000500 -0.000168 0.001655 0.000066 -0.000051 -0.032387 7 C 4.770403 0.367102 0.684997 -0.035272 -0.024702 0.003961 8 H 0.367102 0.610136 -0.047488 0.006120 -0.008201 0.000030 9 C 0.684997 -0.047488 5.007028 0.368721 0.365378 -0.000045 10 H -0.035272 0.006120 0.368721 0.574894 -0.043775 -0.000008 11 H -0.024702 -0.008201 0.365378 -0.043775 0.568441 0.000002 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 4.770403 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367102 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.684997 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035272 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 13 14 15 16 1 C -0.002103 -0.001603 0.000191 -0.000103 2 C -0.056890 -0.032351 -0.012410 0.004903 3 H 0.004039 0.000082 0.000020 0.000005 4 H -0.000168 0.001655 0.000066 -0.000051 5 H 0.005400 -0.006776 0.007090 0.000054 6 H -0.001959 0.000825 0.000154 -0.000207 7 C 0.000030 -0.000045 -0.000008 0.000002 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 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 0.367102 0.684997 -0.035272 -0.024702 13 H 0.610136 -0.047488 0.006120 -0.008201 14 C -0.047488 5.007028 0.368721 0.365378 15 H 0.006120 0.368721 0.574894 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568441 Mulliken atomic charges: 1 1 C -0.301871 2 C -0.301871 3 H 0.137768 4 H 0.149976 5 H 0.137768 6 H 0.149976 7 C -0.041889 8 H 0.123977 9 C -0.340423 10 H 0.134208 11 H 0.138253 12 C -0.041889 13 H 0.123977 14 C -0.340423 15 H 0.134208 16 H 0.138253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014127 2 C -0.014127 7 C 0.082088 9 C -0.067961 12 C 0.082088 14 C -0.067961 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103698 2 C 0.103698 3 H -0.041172 4 H -0.043781 5 H -0.041172 6 H -0.043781 7 C 0.069934 8 H -0.013617 9 C -0.106851 10 H 0.017944 11 H 0.013844 12 C 0.069934 13 H -0.013617 14 C -0.106851 15 H 0.017944 16 H 0.013844 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018746 2 C 0.018746 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056317 8 H 0.000000 9 C -0.075062 10 H 0.000000 11 H 0.000000 12 C 0.056317 13 H 0.000000 14 C -0.075062 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1820 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= -38.3825 YY= -35.8006 ZZ= -40.5350 XY= 0.1562 XZ= -1.1444 YZ= 0.4350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1432 YY= 2.4388 ZZ= -2.2956 XY= 0.1562 XZ= -1.1444 YZ= 0.4350 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= -1038.3920 YYYY= -100.4436 ZZZZ= -83.7992 XXXY= 8.2695 XXXZ= -27.3375 YYYX= -1.1977 YYYZ= 0.9385 ZZZX= 0.3369 ZZZY= 0.9057 XXYY= -187.0855 XXZZ= -215.8793 YYZZ= -33.4120 XXYZ= 0.1765 YYXZ= -0.4423 ZZXY= 0.0987 N-N= 2.114885978484D+02 E-N=-9.649438262207D+02 KE= 2.322230786171D+02 Symmetry AG KE= 1.176805728386D+02 Symmetry AU KE= 1.145425057785D+02 Exact polarizability: 93.183 -7.750 58.622 -10.104 2.590 38.076 Approx polarizability: 117.299 -18.348 87.050 -17.267 6.631 54.746 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 --- -9.4838 -0.0003 0.0002 0.0006 3.8463 13.4523 Low frequencies --- 74.2578 80.9702 121.4100 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 -- 74.2578 80.9702 121.4041 Red. masses -- 2.7375 2.6600 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0198 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 2 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 3 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 4 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 5 1 0.04 -0.01 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 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 10 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 0.23 0.01 0.27 11 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 0.11 0.06 0.13 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 13 1 0.07 -0.01 0.31 0.19 0.01 -0.17 0.06 0.02 0.29 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 -0.18 -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 -- 220.7261 348.7920 394.5444 Red. masses -- 1.7637 2.4930 1.9813 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1578 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 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 3 1 0.03 -0.04 0.20 0.06 0.08 0.16 0.23 0.06 -0.23 4 1 0.10 0.04 0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 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 0.01 0.05 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 10 1 0.17 0.03 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 11 1 -0.08 0.12 -0.26 0.21 0.00 0.18 0.08 -0.30 0.12 12 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 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 -0.12 7 8 9 AU AG AU Frequencies -- 462.1841 625.7581 669.5834 Red. masses -- 1.9605 1.5562 1.4850 Frc consts -- 0.2467 0.3590 0.3923 IR Inten -- 2.8951 0.0000 20.0189 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 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 3 1 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 4 1 -0.06 0.28 -0.03 -0.09 -0.19 0.05 0.18 0.13 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 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.33 0.04 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 11 1 0.00 0.26 0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 12 6 0.00 -0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 0.04 -0.13 0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 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 -- 788.4268 938.1763 938.4397 Red. masses -- 1.2169 1.9923 1.3478 Frc consts -- 0.4457 1.0332 0.6994 IR Inten -- 4.0106 12.7529 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 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 3 1 0.04 -0.05 0.46 0.17 0.07 -0.04 0.05 0.03 -0.04 4 1 -0.16 0.40 -0.24 0.15 0.07 -0.04 0.02 0.00 -0.01 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 0.07 -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 0.05 -0.01 0.00 9 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 10 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 11 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.11 -0.46 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 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 0.17 0.03 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9626 941.4100 1002.2073 Red. masses -- 1.4281 1.4206 1.8534 Frc consts -- 0.7434 0.7418 1.0968 IR Inten -- 60.9029 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 2 6 0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 3 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 4 1 0.07 0.02 -0.01 0.04 0.11 0.00 0.38 0.31 -0.09 5 1 0.06 0.03 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 6 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 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 -0.01 -0.02 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 10 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 11 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 13 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 0.14 0.05 -0.20 14 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 15 1 -0.02 0.02 -0.47 0.38 -0.03 0.06 -0.02 0.00 -0.24 16 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 0.14 -0.08 0.15 16 17 18 AG AU AG Frequencies -- 1033.7296 1035.8491 1042.5646 Red. masses -- 2.5109 1.0877 1.3162 Frc consts -- 1.5809 0.6876 0.8429 IR Inten -- 0.0000 19.7159 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 2 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 3 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 4 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 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 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 8 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 9 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 10 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 11 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 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 0.27 -0.02 0.01 -0.34 -0.10 0.02 -0.27 16 1 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1039 1203.2448 1250.7052 Red. masses -- 1.3463 2.0965 1.4151 Frc consts -- 0.9049 1.7883 1.3042 IR Inten -- 9.5867 0.0000 0.5956 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 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 3 1 0.27 0.00 0.13 0.24 0.17 -0.26 -0.42 -0.11 0.03 4 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 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 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 10 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 11 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 12 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 0.29 0.13 -0.07 0.07 0.08 -0.06 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 -- 1289.1962 1323.3285 1338.6874 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4356 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 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 -0.01 0.04 0.02 3 1 0.45 0.05 0.14 0.35 0.01 0.15 0.23 -0.02 0.14 4 1 0.44 0.03 0.11 -0.45 0.03 -0.20 -0.18 0.04 -0.11 5 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 -0.23 0.02 -0.14 6 1 0.44 0.03 0.11 0.45 -0.03 0.20 0.18 -0.04 0.11 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 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 10 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 11 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 12 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 15 1 -0.07 0.02 0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 16 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 25 26 27 AU AG AG Frequencies -- 1342.6245 1384.5155 1473.7624 Red. masses -- 1.2415 1.4046 1.1814 Frc consts -- 1.3186 1.5863 1.5118 IR Inten -- 1.3939 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 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 3 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.22 -0.09 -0.01 -0.19 4 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 5 1 -0.21 -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 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 10 1 -0.30 0.07 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 11 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.08 12 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 13 1 0.55 -0.06 -0.15 0.00 0.02 0.01 -0.17 -0.01 0.06 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 -- 1476.1895 1509.2611 1523.7081 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4903 1.5143 IR Inten -- 1.5099 0.0000 5.6258 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 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 3 1 0.08 0.02 0.11 -0.20 0.00 0.44 -0.16 0.00 0.46 4 1 -0.01 -0.11 0.04 -0.02 -0.47 0.10 0.00 -0.48 0.10 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 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 10 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 11 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 0.04 -0.08 -0.02 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 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 -- 1731.0847 1734.3253 3021.7829 Red. masses -- 4.4525 4.5022 1.0619 Frc consts -- 7.8612 7.9787 5.7127 IR Inten -- 0.0000 18.1423 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 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 3 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 4 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 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 -0.16 -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 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 10 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 11 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 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 -- 3031.3996 3060.2663 3080.2183 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7460 6.0603 6.1634 IR Inten -- 53.6037 0.0000 35.7770 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 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 3 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 4 1 -0.17 0.16 0.55 -0.09 0.07 0.29 -0.11 0.08 0.34 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 0.08 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 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 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 -- 3135.8507 3136.9405 3155.4754 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2551 IR Inten -- 0.0000 56.1485 14.7097 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 4 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 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 0.67 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 10 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 11 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 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 0.09 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 40 41 42 AG AG AU Frequencies -- 3155.7330 3233.8738 3233.9012 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4784 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.00 0.01 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 -0.04 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 0.01 -0.55 -0.03 -0.02 0.42 0.02 0.02 -0.43 -0.02 11 1 0.34 0.21 -0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 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 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.920161351.947701372.90322 X 0.99998 -0.00352 -0.00546 Y 0.00346 0.99992 -0.01197 Z 0.00550 0.01195 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27063 1.33492 1.31454 Zero-point vibrational energy 374151.0 (Joules/Mol) 89.42424 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.84 116.50 174.67 317.58 501.83 (Kelvin) 567.66 664.98 900.33 963.38 1134.37 1349.82 1350.20 1352.39 1354.48 1441.95 1487.30 1490.35 1500.02 1536.76 1731.20 1799.48 1854.86 1903.97 1926.07 1931.73 1992.01 2120.41 2123.90 2171.49 2192.27 2490.64 2495.30 4347.67 4361.50 4403.04 4431.74 4511.78 4513.35 4540.02 4540.39 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110932 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.950 Vibration 1 0.599 1.966 4.037 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.172 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.943678D-51 -51.025176 -117.489811 Total V=0 0.333555D+15 14.523167 33.440828 Vib (Bot) 0.198781D-63 -63.701625 -146.678413 Vib (Bot) 1 0.277574D+01 0.443378 1.020916 Vib (Bot) 2 0.254307D+01 0.405358 0.933370 Vib (Bot) 3 0.168273D+01 0.226015 0.520420 Vib (Bot) 4 0.895877D+00 -0.047752 -0.109952 Vib (Bot) 5 0.529382D+00 -0.276231 -0.636046 Vib (Bot) 6 0.453549D+00 -0.343376 -0.790652 Vib (Bot) 7 0.367344D+00 -0.434927 -1.001457 Vib (V=0) 0.702616D+02 1.846718 4.252226 Vib (V=0) 1 0.332041D+01 0.521192 1.200089 Vib (V=0) 2 0.309175D+01 0.490205 1.128738 Vib (V=0) 3 0.225545D+01 0.353233 0.813348 Vib (V=0) 4 0.152596D+01 0.183543 0.422624 Vib (V=0) 5 0.122818D+01 0.089262 0.205533 Vib (V=0) 6 0.117506D+01 0.070060 0.161320 Vib (V=0) 7 0.112044D+01 0.049387 0.113718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040286 -0.000013790 0.000023753 2 6 0.000040286 0.000013790 -0.000023753 3 1 0.000010283 0.000007504 -0.000005582 4 1 -0.000009098 -0.000013870 -0.000012611 5 1 -0.000010283 -0.000007504 0.000005582 6 1 0.000009098 0.000013870 0.000012611 7 6 0.000030682 -0.000006220 -0.000021425 8 1 -0.000007990 0.000001038 0.000013032 9 6 -0.000011594 0.000011134 -0.000009832 10 1 0.000002448 -0.000006932 0.000009813 11 1 0.000008826 -0.000006436 0.000008505 12 6 -0.000030682 0.000006220 0.000021425 13 1 0.000007990 -0.000001038 -0.000013032 14 6 0.000011594 -0.000011134 0.000009832 15 1 -0.000002448 0.000006932 -0.000009813 16 1 -0.000008826 0.000006436 -0.000008505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040286 RMS 0.000014966 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 0.01123 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03447 Eigenvalues --- 0.04583 0.04837 0.06022 0.06189 0.06674 Eigenvalues --- 0.07622 0.08230 0.08784 0.08858 0.11709 Eigenvalues --- 0.13026 0.14217 0.15231 0.17128 0.17254 Eigenvalues --- 0.20255 0.21387 0.24099 0.30966 0.43238 Eigenvalues --- 0.50988 0.58338 0.58598 0.69759 0.74508 Eigenvalues --- 0.81632 0.82364 0.84125 0.95202 0.96787 Eigenvalues --- 1.48138 1.48160 Angle between quadratic step and forces= 81.45 degrees. ClnCor: largest displacement from symmetrization is 6.01D-12 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 0.000014 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05856 -0.00004 0.00000 0.00018 0.00019 1.05875 Y1 -0.39933 -0.00001 0.00000 -0.00036 -0.00036 -0.39969 Z1 0.92722 0.00002 0.00000 -0.00043 -0.00044 0.92677 X2 -1.05856 0.00004 0.00000 -0.00018 -0.00019 -1.05875 Y2 0.39933 0.00001 0.00000 0.00036 0.00036 0.39969 Z2 -0.92722 -0.00002 0.00000 0.00043 0.00044 -0.92677 X3 1.27219 0.00001 0.00000 0.00047 0.00047 1.27266 Y3 -2.46288 0.00001 0.00000 -0.00029 -0.00029 -2.46317 Z3 0.89295 -0.00001 0.00000 -0.00141 -0.00143 0.89152 X4 0.45957 -0.00001 0.00000 0.00055 0.00059 0.46016 Y4 0.10576 -0.00001 0.00000 -0.00131 -0.00131 0.10445 Z4 2.85203 -0.00001 0.00000 -0.00011 -0.00011 2.85192 X5 -1.27219 -0.00001 0.00000 -0.00047 -0.00047 -1.27266 Y5 2.46288 -0.00001 0.00000 0.00029 0.00029 2.46317 Z5 -0.89295 0.00001 0.00000 0.00141 0.00143 -0.89152 X6 -0.45957 0.00001 0.00000 -0.00055 -0.00059 -0.46016 Y6 -0.10576 0.00001 0.00000 0.00131 0.00131 -0.10445 Z6 -2.85203 0.00001 0.00000 0.00011 0.00011 -2.85192 X7 3.55155 0.00003 0.00000 0.00010 0.00011 3.55166 Y7 0.83391 -0.00001 0.00000 -0.00007 -0.00008 0.83383 Z7 0.34075 -0.00002 0.00000 -0.00067 -0.00072 0.34004 X8 3.57256 -0.00001 0.00000 -0.00039 -0.00037 3.57219 Y8 2.89545 0.00000 0.00000 -0.00003 -0.00004 2.89541 Z8 0.42406 0.00001 0.00000 -0.00127 -0.00132 0.42274 X9 5.66711 -0.00001 0.00000 0.00039 0.00038 5.66750 Y9 -0.38447 0.00001 0.00000 -0.00001 -0.00003 -0.38450 Z9 -0.28392 -0.00001 0.00000 0.00024 0.00016 -0.28375 X10 5.73784 0.00000 0.00000 0.00070 0.00069 5.73853 Y10 -2.43723 -0.00001 0.00000 -0.00008 -0.00011 -2.43734 Z10 -0.39502 0.00001 0.00000 0.00148 0.00140 -0.39362 X11 7.41190 0.00001 0.00000 0.00049 0.00049 7.41239 Y11 0.61578 -0.00001 0.00000 -0.00011 -0.00014 0.61563 Z11 -0.70043 0.00001 0.00000 0.00039 0.00029 -0.70014 X12 -3.55155 -0.00003 0.00000 -0.00010 -0.00011 -3.55166 Y12 -0.83391 0.00001 0.00000 0.00007 0.00008 -0.83383 Z12 -0.34075 0.00002 0.00000 0.00067 0.00072 -0.34004 X13 -3.57256 0.00001 0.00000 0.00039 0.00037 -3.57219 Y13 -2.89545 0.00000 0.00000 0.00003 0.00004 -2.89541 Z13 -0.42406 -0.00001 0.00000 0.00127 0.00132 -0.42274 X14 -5.66711 0.00001 0.00000 -0.00039 -0.00038 -5.66750 Y14 0.38447 -0.00001 0.00000 0.00001 0.00003 0.38450 Z14 0.28392 0.00001 0.00000 -0.00024 -0.00016 0.28375 X15 -5.73784 0.00000 0.00000 -0.00070 -0.00069 -5.73853 Y15 2.43723 0.00001 0.00000 0.00008 0.00011 2.43734 Z15 0.39502 -0.00001 0.00000 -0.00148 -0.00140 0.39362 X16 -7.41190 -0.00001 0.00000 -0.00049 -0.00049 -7.41239 Y16 -0.61578 0.00001 0.00000 0.00011 0.00014 -0.61563 Z16 0.70043 -0.00001 0.00000 -0.00039 -0.00029 0.70014 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-3.250840D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-105|Freq|RB3LYP|6-31G(d)|C6H10|FC1510|28-Jan-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||1,5-hexadiene 631G frequency||0, 1|C,0.56016352,-0.2113171,0.49066273|C,-0.56016352,0.2113171,-0.490662 73|H,0.67321333,-1.30329802,0.47253024|H,0.24319393,0.05596521,1.50922 895|H,-0.67321333,1.30329802,-0.47253024|H,-0.24319393,-0.05596521,-1. 50922895|C,1.87939712,0.44128862,0.18031959|H,1.89051839,1.53220806,0. 22440392|C,2.99890801,-0.20345281,-0.15024261|H,3.0363351,-1.28972653, -0.2090357|H,3.92221053,0.3258552,-0.37064931|C,-1.87939712,-0.4412886 2,-0.18031959|H,-1.89051839,-1.53220806,-0.22440392|C,-2.99890801,0.20 345281,0.15024261|H,-3.0363351,1.28972653,0.2090357|H,-3.92221053,-0.3 258552,0.37064931||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117102 |RMSD=2.423e-009|RMSF=1.497e-005|ZeroPoint=0.1425066|Thermal=0.1498531 |Dipole=0.,0.,0.|DipoleDeriv=0.0178264,-0.0090042,0.014326,-0.0713478, 0.1190099,0.014437,0.0688088,0.0204974,0.1742592,0.0178264,-0.0090042, 0.014326,-0.0713477,0.1190099,0.014437,0.0688089,0.0204974,0.1742592,- 0.0008582,0.0212334,-0.013802,-0.0025174,-0.1552824,0.0245781,-0.01216 8,-0.0121898,0.0326256,-0.0419856,0.0137554,0.0660496,-0.0237067,0.042 4599,-0.0423986,0.0421435,-0.0269416,-0.1318177,-0.0008582,0.0212334,- 0.013802,-0.0025175,-0.1552823,0.0245781,-0.012168,-0.0121898,0.032625 6,-0.0419855,0.0137554,0.0660496,-0.0237067,0.0424599,-0.0423986,0.042 1434,-0.0269416,-0.1318177,0.2083486,-0.0135828,-0.0991558,0.1612477,0 .1394471,0.0171505,-0.1885867,0.0146851,-0.1379947,0.0041359,0.0111379 ,0.0246525,-0.0262061,-0.1416411,-0.0093021,0.0422801,-0.0041321,0.096 6541,-0.1430481,0.0606061,-0.0645818,0.0216211,0.1051572,-0.0063278,-0 .045579,0.0047793,-0.2826615,0.0477429,-0.0338887,0.0212655,0.0138306, -0.114258,-0.0125728,0.0189894,-0.0026035,0.1203474,-0.092162,-0.05025 72,0.051246,-0.0729214,0.0051075,0.0144357,0.0741119,0.005905,0.128587 7,0.2083489,-0.0135828,-0.0991559,0.1612476,0.1394471,0.0171505,-0.188 5868,0.0146852,-0.1379947,0.0041358,0.011138,0.0246525,-0.026206,-0.14 16412,-0.0093021,0.0422801,-0.0041321,0.096654,-0.143048,0.0606061,-0. 0645818,0.021621,0.1051573,-0.0063278,-0.0455791,0.0047794,-0.2826614, 0.0477427,-0.0338886,0.0212655,0.0138307,-0.1142581,-0.0125728,0.01898 95,-0.0026035,0.1203474,-0.0921621,-0.0502571,0.051246,-0.0729214,0.00 51075,0.0144357,0.0741119,0.005905,0.1285877|Polar=93.1829251,-7.74966 49,58.6223318,-10.1041911,2.5902614,38.0761698|PG=CI [X(C6H10)]|NImag= 0||0.46117413,-0.00515455,0.58438182,-0.05115676,0.02889118,0.51263454 ,-0.10896813,0.01701390,-0.04161673,0.46117413,0.01701390,-0.09124511, 0.01758735,-0.00515455,0.58438182,-0.04161673,0.01758735,-0.11273322,- 0.05115676,0.02889118,0.51263454,-0.05221840,0.02814106,0.00206277,-0. 00394721,0.02443694,0.00090675,0.06010447,0.02586559,-0.30112277,-0.00 796386,0.00182422,-0.00874104,0.00030509,-0.02852691,0.32877305,0.0024 8782,-0.00858818,-0.05152520,-0.00352100,0.02269419,-0.00008726,0.0001 0814,0.00701590,0.05135544,-0.06551634,0.01816777,0.07136695,0.0045886 2,-0.00609126,-0.02467727,-0.00128253,0.00076417,0.00276071,0.07824380 ,0.01609744,-0.06949579,-0.05856240,-0.00108636,0.00234341,0.01014170, 0.00945748,-0.00782564,-0.03068273,-0.01966560,0.06846670,0.06801490,- 0.05993173,-0.26083004,0.00317766,-0.00566827,-0.02279005,-0.00010158, -0.00070572,0.00023223,-0.07320542,0.06393724,0.28690394,-0.00394721,0 .02443694,0.00090675,-0.05221840,0.02814106,0.00206277,-0.00335751,0.0 0091244,-0.00363397,0.00093204,-0.00076884,0.00037627,0.06010447,0.001 82422,-0.00874104,0.00030509,0.02586559,-0.30112277,-0.00796386,0.0009 1244,0.00089252,0.00138826,-0.00019068,0.00062045,0.00029198,-0.028526 91,0.32877305,-0.00352100,0.02269419,-0.00008726,0.00248782,-0.0085881 8,-0.05152520,-0.00363397,0.00138826,-0.00224861,0.00100746,0.00013380 ,0.00088564,0.00010814,0.00701590,0.05135544,0.00458862,-0.00609126,-0 .02467727,-0.06551634,0.01816777,0.07136695,0.00093204,-0.00019068,0.0 0100746,-0.00366544,0.00142610,-0.00370622,-0.00128253,0.00076417,0.00 276071,0.07824380,-0.00108636,0.00234341,0.01014170,0.01609744,-0.0694 9579,-0.05856240,-0.00076884,0.00062045,0.00013380,0.00142610,0.000599 39,0.00165931,0.00945748,-0.00782564,-0.03068273,-0.01966560,0.0684667 0,0.00317766,-0.00566827,-0.02279005,0.06801490,-0.05993173,-0.2608300 4,0.00037627,0.00029198,0.00088564,-0.00370622,0.00165931,-0.00185945, -0.00010158,-0.00070572,0.00023223,-0.07320542,0.06393724,0.28690394,- 0.17727966,-0.05551095,0.02882520,-0.03253208,-0.00777346,0.00006401,0 .00197426,0.00078418,-0.00059353,-0.01311631,-0.00391082,0.00397433,0. 00149608,-0.00090759,0.00105181,0.00218897,-0.00041203,0.00201967,0.72 183838,-0.05070291,-0.12130655,0.01172573,0.00732737,0.00716350,-0.004 95955,-0.03168221,-0.01650124,0.00750122,0.00913470,0.00506338,-0.0017 4518,0.00158814,0.00017207,0.00014067,-0.00047931,-0.00005446,0.000169 68,-0.13093927,0.67720400,0.02769423,0.01242360,-0.08126843,-0.0167929 5,-0.01163746,0.00665579,-0.00113564,-0.00089121,-0.00014314,0.0284786 9,0.01473183,-0.00403468,0.00037571,-0.00002472,0.00043030,-0.00080483 ,-0.00039185,0.00062834,-0.15459655,0.05813362,0.19552121,0.00113893,- 0.02782433,-0.00157258,0.00197176,-0.00079566,0.00058608,-0.00474555,- 0.00238090,0.00134581,0.00085337,0.00072952,0.00032871,-0.00043398,0.0 0075350,-0.00022590,-0.00007443,0.00002696,-0.00013571,-0.05664956,-0. 00679037,0.00388652,0.05775189,0.00150858,-0.01252572,-0.00084263,0.00 061653,0.00002135,0.00029443,-0.00248127,0.00001560,0.00076692,-0.0002 5222,0.00045258,0.00036543,-0.00072699,0.00049193,-0.00035638,-0.00005 155,-0.00004213,-0.00005180,-0.00309820,-0.32323944,-0.01193053,0.0035 5328,0.34711387,0.00028717,0.00733605,0.00253052,0.00052402,-0.0001481 8,0.00024822,0.00171630,0.00076996,0.00136864,-0.00096258,-0.00036434, 0.00040737,-0.00005831,-0.00005570,0.00014833,-0.00007311,-0.00009317, -0.00012234,0.00395874,-0.01077091,-0.04232345,-0.00835609,0.01318990, 0.02895606,-0.02969589,0.01211373,0.00999023,0.00020444,-0.00207790,0. 00328924,0.00149768,0.00173101,-0.00060226,-0.00199783,-0.00124147,-0. 00003005,-0.00026307,0.00029466,-0.00013505,-0.00000542,-0.00011439,-0 .00065128,-0.42826429,0.18765907,0.10958110,0.00265325,-0.00160168,0.0 0088065,0.77058394,-0.01032118,0.01202370,0.00282246,-0.00286799,-0.00 159812,0.00090089,-0.00112844,0.00142472,0.00047407,-0.00345042,-0.000 68236,0.00158969,-0.00026115,0.00040925,-0.00005333,0.00037781,0.00000 384,0.00011047,0.18544369,-0.22426172,-0.05789173,0.02985646,-0.014353 83,-0.00910171,-0.08139381,0.69107483,0.00986016,-0.00297161,0.0037761 6,-0.00105591,0.00093621,-0.00155043,-0.00062603,-0.00042829,-0.000371 99,0.00038045,0.00011835,0.00000893,0.00009783,-0.00010411,0.00000856, 0.00049408,-0.00000661,0.00075579,0.10976747,-0.05843849,-0.07916182,0 .00215663,-0.00051431,0.00496872,-0.18112256,0.04892896,0.15426861,0.0 0128390,0.00204931,-0.00252705,-0.00034826,-0.00010339,0.00008069,-0.0 0013327,-0.00089866,0.00009217,0.00039157,-0.00017319,-0.00013654,0.00 008844,-0.00014474,0.00005109,-0.00003877,0.00000279,-0.00001747,0.003 06571,0.02824170,0.00188157,-0.00301594,0.00227149,0.00422033,-0.05762 279,0.00273653,0.00627171,0.05282400,-0.00170792,0.00095487,0.00086537 ,0.00012517,0.00028252,-0.00010643,0.00103149,0.00084155,-0.00024990,- 0.00008531,0.00023356,0.00004070,-0.00017902,0.00003765,-0.00007264,0. 00004349,-0.00004404,0.00004488,-0.00070518,-0.01442316,-0.00057607,0. 00243919,0.00017905,-0.00116666,0.00622304,-0.33447063,-0.01526937,-0. 00944433,0.35684283,-0.00253297,-0.00029780,-0.00772409,-0.00085889,-0 .00023437,0.00059690,0.00015098,0.00032613,0.00017985,0.00127267,-0.00 003566,-0.00017220,-0.00011513,0.00015317,-0.00008613,-0.00008051,-0.0 0002944,0.00002659,0.00071286,-0.00829886,0.00464822,0.00416718,-0.001 15163,0.01102754,0.00621891,-0.01409756,-0.03690457,-0.00829462,0.0175 2110,0.02646519,0.00000822,0.00355902,0.00399715,0.00013597,-0.0001502 3,0.00038133,0.00035624,0.00007658,-0.00017491,-0.00149956,-0.00036547 ,0.00021311,-0.00006768,0.00004312,-0.00001839,-0.00000173,-0.00000211 ,-0.00012038,-0.01956487,-0.01591341,0.00504942,0.00053383,0.00034042, -0.00220846,-0.25666085,-0.11812257,0.05380350,0.00361586,0.00217158,- 0.00039532,0.27322858,0.00131920,-0.00155956,-0.00101654,0.00014292,0. 00042349,-0.00008277,0.00024986,0.00050685,-0.00006870,0.00034560,0.00 040526,-0.00016912,-0.00006259,0.00000504,-0.00004318,0.00000670,-0.00 004414,0.00006245,0.01637263,0.01106603,-0.00388078,-0.00003271,0.0013 6819,0.00044122,-0.12219867,-0.13020997,0.02789322,-0.02452070,-0.0104 1954,0.00590982,0.12827994,0.12851988,0.00323688,-0.00155653,0.0131905 4,0.00225239,0.00116554,-0.00112395,-0.00013489,0.00002074,-0.00014461 ,-0.00222908,-0.00064050,0.00013784,0.00001080,-0.00009763,-0.00000205 ,-0.00002199,0.00008449,-0.00017792,0.00701315,0.00443534,0.00105046,- 0.00222840,0.00034926,-0.00713104,0.05345966,0.02686571,-0.04633965,-0 .00158474,-0.00109502,0.00213254,-0.06035952,-0.02913691,0.03798430,-0 .03253208,-0.00777346,0.00006401,-0.17727966,-0.05551095,0.02882520,0. 00149608,-0.00090759,0.00105181,0.00218897,-0.00041203,0.00201967,0.00 197426,0.00078418,-0.00059353,-0.01311631,-0.00391082,0.00397433,-0.00 285431,0.00131362,-0.00240368,-0.00009921,-0.00019503,0.00005411,-0.00 008813,-0.00057240,0.00002662,-0.00007384,0.00004913,-0.00018933,-0.00 004113,0.00006168,0.00031512,0.72183838,0.00732737,0.00716350,-0.00495 955,-0.05070291,-0.12130655,0.01172573,0.00158814,0.00017207,0.0001406 7,-0.00047931,-0.00005446,0.00016968,-0.03168221,-0.01650124,0.0075012 2,0.00913470,0.00506338,-0.00174518,0.00131362,-0.00213413,0.00265581, 0.00014738,0.00046660,-0.00005537,0.00091156,0.00093822,-0.00020053,0. 00003851,-0.00005151,0.00029296,0.00014543,-0.00010159,-0.00058615,-0. 13093927,0.67720400,-0.01679295,-0.01163746,0.00665579,0.02769423,0.01 242360,-0.08126843,0.00037571,-0.00002472,0.00043030,-0.00080483,-0.00 039185,0.00062834,-0.00113564,-0.00089121,-0.00014314,0.02847869,0.014 73183,-0.00403468,-0.00240368,0.00265581,-0.00284985,0.00006607,-0.000 17910,-0.00003731,-0.00104503,-0.00073420,0.00055753,-0.00005011,0.000 08469,-0.00026675,-0.00018451,0.00010809,0.00059357,-0.15459655,0.0581 3362,0.19552121,0.00197176,-0.00079566,0.00058608,0.00113893,-0.027824 33,-0.00157258,-0.00043398,0.00075350,-0.00022590,-0.00007443,0.000026 96,-0.00013571,-0.00474555,-0.00238090,0.00134581,0.00085337,0.0007295 2,0.00032871,-0.00009921,0.00014738,0.00006607,0.00013118,0.00022421,- 0.00004002,0.00000757,0.00006886,-0.00001474,-0.00003711,0.00002024,0. 00002778,0.00001401,0.00000437,0.00000867,-0.05664956,-0.00679037,0.00 388652,0.05775189,0.00061653,0.00002135,0.00029443,0.00150858,-0.01252 572,-0.00084263,-0.00072699,0.00049193,-0.00035638,-0.00005155,-0.0000 4213,-0.00005180,-0.00248127,0.00001560,0.00076692,-0.00025222,0.00045 258,0.00036543,-0.00019503,0.00046660,-0.00017910,0.00022421,0.0000760 6,0.00000836,-0.00006992,-0.00005812,0.00000582,-0.00002951,0.00001956 ,-0.00000828,-0.00000815,0.00001445,0.00005453,-0.00309820,-0.32323944 ,-0.01193053,0.00355328,0.34711387,0.00052402,-0.00014818,0.00024822,0 .00028717,0.00733605,0.00253052,-0.00005831,-0.00005570,0.00014833,-0. 00007311,-0.00009317,-0.00012234,0.00171630,0.00076996,0.00136864,-0.0 0096258,-0.00036434,0.00040737,0.00005411,-0.00005537,-0.00003731,-0.0 0004002,0.00000836,-0.00002722,0.00002949,0.00002360,-0.00001945,0.000 00316,-0.00000941,0.00000483,0.00002459,-0.00000365,0.00000059,0.00395 874,-0.01077091,-0.04232345,-0.00835609,0.01318990,0.02895606,0.000204 44,-0.00207790,0.00328924,-0.02969589,0.01211373,0.00999023,-0.0002630 7,0.00029466,-0.00013505,-0.00000542,-0.00011439,-0.00065128,0.0014976 8,0.00173101,-0.00060226,-0.00199783,-0.00124147,-0.00003005,-0.000088 13,0.00091156,-0.00104503,0.00000757,-0.00006992,0.00002949,-0.0002985 7,-0.00028416,0.00000115,-0.00000791,0.00001877,-0.00007524,-0.0000421 2,0.00003017,0.00021103,-0.42826429,0.18765907,0.10958110,0.00265325,- 0.00160168,0.00088065,0.77058394,-0.00286799,-0.00159812,0.00090089,-0 .01032118,0.01202370,0.00282246,-0.00026115,0.00040925,-0.00005333,0.0 0037781,0.00000384,0.00011047,-0.00112844,0.00142472,0.00047407,-0.003 45042,-0.00068236,0.00158969,-0.00057240,0.00093822,-0.00073420,0.0000 6886,-0.00005812,0.00002360,-0.00028416,-0.00028221,0.00004746,-0.0000 2004,0.00001214,-0.00006092,-0.00006119,0.00003025,0.00017616,0.185443 69,-0.22426172,-0.05789173,0.02985646,-0.01435383,-0.00910171,-0.08139 381,0.69107483,-0.00105591,0.00093621,-0.00155043,0.00986016,-0.002971 61,0.00377616,0.00009783,-0.00010411,0.00000856,0.00049408,-0.00000661 ,0.00075579,-0.00062603,-0.00042829,-0.00037199,0.00038045,0.00011835, 0.00000893,0.00002662,-0.00020053,0.00055753,-0.00001474,0.00000582,-0 .00001945,0.00000115,0.00004746,0.00008494,0.00000479,0.00000151,0.000 02810,-0.00004517,0.00000178,-0.00010942,0.10976747,-0.05843849,-0.079 16182,0.00215663,-0.00051431,0.00496872,-0.18112256,0.04892896,0.15426 861,-0.00034826,-0.00010339,0.00008069,0.00128390,0.00204931,-0.002527 05,0.00008844,-0.00014474,0.00005109,-0.00003877,0.00000279,-0.0000174 7,-0.00013327,-0.00089866,0.00009217,0.00039157,-0.00017319,-0.0001365 4,-0.00007384,0.00003851,-0.00005011,-0.00003711,-0.00002951,0.0000031 6,-0.00000791,-0.00002004,0.00000479,0.00000560,-0.00000653,-0.0000067 0,0.00000281,0.00000075,0.00001172,0.00306571,0.02824170,0.00188157,-0 .00301594,0.00227149,0.00422033,-0.05762279,0.00273653,0.00627171,0.05 282400,0.00012517,0.00028252,-0.00010643,-0.00170792,0.00095487,0.0008 6537,-0.00017902,0.00003765,-0.00007264,0.00004349,-0.00004404,0.00004 488,0.00103149,0.00084155,-0.00024990,-0.00008531,0.00023356,0.0000407 0,0.00004913,-0.00005151,0.00008469,0.00002024,0.00001956,-0.00000941, 0.00001877,0.00001214,0.00000151,-0.00000653,0.00000439,0.00000401,0.0 0000619,0.00000076,-0.00001677,-0.00070518,-0.01442316,-0.00057607,0.0 0243919,0.00017905,-0.00116666,0.00622304,-0.33447063,-0.01526937,-0.0 0944433,0.35684283,-0.00085889,-0.00023437,0.00059690,-0.00253297,-0.0 0029780,-0.00772409,-0.00011513,0.00015317,-0.00008613,-0.00008051,-0. 00002944,0.00002659,0.00015098,0.00032613,0.00017985,0.00127267,-0.000 03566,-0.00017220,-0.00018933,0.00029296,-0.00026675,0.00002778,-0.000 00828,0.00000483,-0.00007524,-0.00006092,0.00002810,-0.00000670,0.0000 0401,-0.00002158,-0.00000165,0.00000733,0.00006555,0.00071286,-0.00829 886,0.00464822,0.00416718,-0.00115163,0.01102754,0.00621891,-0.0140975 6,-0.03690457,-0.00829462,0.01752110,0.02646519,0.00013597,-0.00015023 ,0.00038133,0.00000822,0.00355902,0.00399715,-0.00006768,0.00004312,-0 .00001839,-0.00000173,-0.00000211,-0.00012038,0.00035624,0.00007658,-0 .00017491,-0.00149956,-0.00036547,0.00021311,-0.00004113,0.00014543,-0 .00018451,0.00001401,-0.00000815,0.00002459,-0.00004212,-0.00006119,-0 .00004517,0.00000281,0.00000619,-0.00000165,-0.00001757,0.00000085,0.0 0003922,-0.01956487,-0.01591341,0.00504942,0.00053383,0.00034042,-0.00 220846,-0.25666085,-0.11812257,0.05380350,0.00361586,0.00217158,-0.000 39532,0.27322858,0.00014292,0.00042349,-0.00008277,0.00131920,-0.00155 956,-0.00101654,-0.00006259,0.00000504,-0.00004318,0.00000670,-0.00004 414,0.00006245,0.00024986,0.00050685,-0.00006870,0.00034560,0.00040526 ,-0.00016912,0.00006168,-0.00010159,0.00010809,0.00000437,0.00001445,- 0.00000365,0.00003017,0.00003025,0.00000178,0.00000075,0.00000076,0.00 000733,0.00000085,-0.00000539,-0.00002225,0.01637263,0.01106603,-0.003 88078,-0.00003271,0.00136819,0.00044122,-0.12219867,-0.13020997,0.0278 9322,-0.02452070,-0.01041954,0.00590982,0.12827994,0.12851988,0.002252 39,0.00116554,-0.00112395,0.00323688,-0.00155653,0.01319054,0.00001080 ,-0.00009763,-0.00000205,-0.00002199,0.00008449,-0.00017792,-0.0001348 9,0.00002074,-0.00014461,-0.00222908,-0.00064050,0.00013784,0.00031512 ,-0.00058615,0.00059357,0.00000867,0.00005453,0.00000059,0.00021103,0. 00017616,-0.00010942,0.00001172,-0.00001677,0.00006555,0.00003922,-0.0 0002225,-0.00012676,0.00701315,0.00443534,0.00105046,-0.00222840,0.000 34926,-0.00713104,0.05345966,0.02686571,-0.04633965,-0.00158474,-0.001 09502,0.00213254,-0.06035952,-0.02913691,0.03798430||0.00004029,0.0000 1379,-0.00002375,-0.00004029,-0.00001379,0.00002375,-0.00001028,-0.000 00750,0.00000558,0.00000910,0.00001387,0.00001261,0.00001028,0.0000075 0,-0.00000558,-0.00000910,-0.00001387,-0.00001261,-0.00003068,0.000006 22,0.00002142,0.00000799,-0.00000104,-0.00001303,0.00001159,-0.0000111 3,0.00000983,-0.00000245,0.00000693,-0.00000981,-0.00000883,0.00000644 ,-0.00000850,0.00003068,-0.00000622,-0.00002142,-0.00000799,0.00000104 ,0.00001303,-0.00001159,0.00001113,-0.00000983,0.00000245,-0.00000693, 0.00000981,0.00000883,-0.00000644,0.00000850|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 17:04:01 2013.