Entering Link 1 = C:\G09W\l1.exe PID= 2892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\anti2_freq.ch k --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- anti2 freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5603 0.21215 -0.4901 C 0.5603 -0.21215 0.4901 C -1.87946 -0.44104 -0.18057 C 1.87946 0.44104 0.18057 C -2.99918 0.20317 0.15032 C 2.99918 -0.20317 -0.15033 H -0.2436 -0.05322 -1.50924 H -0.67351 1.30408 -0.47002 H 0.2436 0.05322 1.50924 H 0.67351 -1.30408 0.47002 H -1.89033 -1.53193 -0.22554 H 1.89033 1.53193 0.22554 H -3.9224 -0.32655 0.37009 H -3.03688 1.28939 0.20996 H 3.92239 0.32655 -0.3701 H 3.03687 -1.28939 -0.20997 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 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999178 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053224 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 1.504209 2.540591 0.000000 4 C 2.540591 1.504209 3.877877 0.000000 5 C 2.521577 3.599697 1.333519 4.884524 0.000000 6 C 3.599693 2.521576 4.884522 1.333519 6.019613 7 H 1.099709 2.160754 2.142847 2.758098 3.226932 8 H 1.097967 2.177858 2.140919 2.772317 2.646801 9 H 2.160753 1.099709 2.758098 2.142848 3.519194 10 H 2.177858 1.097967 2.772318 2.140919 3.982795 11 H 2.209248 2.873941 1.091868 4.274204 2.093177 12 H 2.873943 2.209249 4.274206 1.091868 5.067400 13 H 3.511954 4.485760 2.118947 5.855477 1.086846 14 H 2.789977 3.908039 2.118142 4.989078 1.088507 15 H 4.485758 3.511954 5.855475 2.118948 6.942206 16 H 3.908033 2.789974 4.989072 2.118142 6.228277 6 7 8 9 10 6 C 0.000000 7 H 3.519190 0.000000 8 H 3.982791 1.762684 0.000000 9 H 3.226934 3.059391 2.514597 0.000000 10 H 2.646799 2.514597 3.082310 1.762684 0.000000 11 H 5.067396 2.558549 3.095700 3.174238 2.666270 12 H 2.093178 3.174243 2.666271 2.558549 3.095700 13 H 6.942205 4.140065 3.730952 4.335594 4.699778 14 H 6.228280 3.544100 2.459288 3.738683 4.534390 15 H 1.086846 4.335591 4.699775 4.140068 3.730950 16 H 1.088508 3.738674 4.534383 3.544101 2.459284 11 12 13 14 15 11 H 0.000000 12 H 4.887134 0.000000 13 H 2.436600 6.104311 0.000000 14 H 3.076373 4.933197 1.849606 0.000000 15 H 6.104308 2.436602 7.906653 7.049468 0.000000 16 H 4.933190 3.076373 7.049464 6.611873 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560299 0.212147 -0.490099 2 6 0 0.560300 -0.212147 0.490102 3 6 0 -1.879456 -0.441044 -0.180568 4 6 0 1.879457 0.441045 0.180571 5 6 0 -2.999178 0.203168 0.150323 6 6 0 2.999176 -0.203168 -0.150327 7 1 0 -0.243598 -0.053224 -1.509235 8 1 0 -0.673511 1.304077 -0.470023 9 1 0 0.243598 0.053223 1.509238 10 1 0 0.673513 -1.304077 0.470025 11 1 0 -1.890326 -1.531932 -0.225536 12 1 0 1.890328 1.531932 0.225543 13 1 0 -3.922395 -0.326553 0.370094 14 1 0 -3.036878 1.289386 0.209959 15 1 0 3.922394 0.326551 -0.370100 16 1 0 3.036873 -1.289386 -0.209968 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773232 1.3347683 1.3143443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859352149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 13 cycles Convg = 0.2480D-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=19461511. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-14 1.34D-08. Inverted reduced A of dimension 262 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.351928 0.388361 -0.041030 -0.032343 -0.001595 2 C 0.351928 5.054532 -0.041030 0.388361 -0.001595 -0.032343 3 C 0.388361 -0.041030 4.770391 0.003959 0.684987 -0.000045 4 C -0.041030 0.388361 0.003959 4.770391 -0.000045 0.684987 5 C -0.032343 -0.001595 0.684987 -0.000045 5.007050 -0.000001 6 C -0.001595 -0.032343 -0.000045 0.684987 -0.000001 5.007050 7 H 0.363104 -0.044004 -0.032391 0.000502 0.000816 0.001651 8 H 0.367802 -0.038447 -0.037947 -0.002065 -0.006775 0.000082 9 H -0.044004 0.363104 0.000502 -0.032391 0.001651 0.000816 10 H -0.038447 0.367802 -0.002065 -0.037947 0.000082 -0.006775 11 H -0.056900 -0.002107 0.367101 0.000030 -0.047489 0.000000 12 H -0.002107 -0.056899 0.000030 0.367101 0.000000 -0.047489 13 H 0.004904 -0.000103 -0.024702 0.000002 0.365378 0.000000 14 H -0.012412 0.000191 -0.035268 -0.000008 0.368717 0.000000 15 H -0.000103 0.004904 0.000002 -0.024702 0.000000 0.365379 16 H 0.000191 -0.012413 -0.000008 -0.035268 0.000000 0.368717 7 8 9 10 11 12 1 C 0.363104 0.367802 -0.044004 -0.038447 -0.056900 -0.002107 2 C -0.044004 -0.038447 0.363104 0.367802 -0.002107 -0.056899 3 C -0.032391 -0.037947 0.000502 -0.002065 0.367101 0.000030 4 C 0.000502 -0.002065 -0.032391 -0.037947 0.000030 0.367101 5 C 0.000816 -0.006775 0.001651 0.000082 -0.047489 0.000000 6 C 0.001651 0.000082 0.000816 -0.006775 0.000000 -0.047489 7 H 0.596271 -0.035495 0.006301 -0.004591 -0.001951 -0.000168 8 H -0.035495 0.597702 -0.004591 0.005350 0.005400 0.004042 9 H 0.006301 -0.004591 0.596271 -0.035495 -0.000168 -0.001951 10 H -0.004591 0.005350 -0.035495 0.597702 0.004042 0.005400 11 H -0.001951 0.005400 -0.000168 0.004042 0.610144 0.000006 12 H -0.000168 0.004042 -0.001951 0.005400 0.000006 0.610143 13 H -0.000207 0.000054 -0.000051 0.000005 -0.008201 0.000000 14 H 0.000154 0.007093 0.000066 0.000020 0.006120 0.000000 15 H -0.000051 0.000005 -0.000207 0.000054 0.000000 -0.008201 16 H 0.000066 0.000020 0.000154 0.007093 0.000000 0.006120 13 14 15 16 1 C 0.004904 -0.012412 -0.000103 0.000191 2 C -0.000103 0.000191 0.004904 -0.012413 3 C -0.024702 -0.035268 0.000002 -0.000008 4 C 0.000002 -0.000008 -0.024702 -0.035268 5 C 0.365378 0.368717 0.000000 0.000000 6 C 0.000000 0.000000 0.365379 0.368717 7 H -0.000207 0.000154 -0.000051 0.000066 8 H 0.000054 0.007093 0.000005 0.000020 9 H -0.000051 0.000066 -0.000207 0.000154 10 H 0.000005 0.000020 0.000054 0.007093 11 H -0.008201 0.006120 0.000000 0.000000 12 H 0.000000 0.000000 -0.008201 0.006120 13 H 0.568439 -0.043773 0.000000 0.000000 14 H -0.043773 0.574892 0.000000 0.000000 15 H 0.000000 0.000000 0.568439 -0.043773 16 H 0.000000 0.000000 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301883 3 C -0.041879 4 C -0.041879 5 C -0.340435 6 C -0.340435 7 H 0.149994 8 H 0.137768 9 H 0.149994 10 H 0.137768 11 H 0.123972 12 H 0.123972 13 H 0.138254 14 H 0.134209 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 3 C 0.082093 4 C 0.082093 5 C -0.067972 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103726 2 C 0.103726 3 C 0.069917 4 C 0.069917 5 C -0.106843 6 C -0.106843 7 H -0.043794 8 H -0.041179 9 H -0.043794 10 H -0.041179 11 H -0.013614 12 H -0.013614 13 H 0.013840 14 H 0.017947 15 H 0.013840 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 2 C 0.018753 3 C 0.056303 4 C 0.056303 5 C -0.075056 6 C -0.075056 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2724 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5355 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2919 XXXZ= -27.3126 YYYX= -1.1987 YYYZ= 0.9523 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859352149D+02 E-N=-9.649384485311D+02 KE= 2.322230943546D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4851 -0.0001 0.0006 0.0007 3.7542 13.0202 Low frequencies --- 74.2863 80.9993 121.4178 Diagonal vibrational polarizability: 1.5823567 0.9491891 3.7883649 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 A A A Frequencies -- 74.2863 80.9993 121.4112 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 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 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 4 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 5 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 6 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 7 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 8 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 9 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 10 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 11 1 0.07 -0.01 0.31 0.19 0.01 -0.17 -0.06 -0.02 -0.29 12 1 0.07 -0.01 0.31 0.19 0.01 -0.17 0.06 0.02 0.29 13 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 0.11 0.06 0.13 14 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 0.23 0.01 0.27 15 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 -0.11 -0.06 -0.13 16 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 -0.23 -0.01 -0.27 4 5 6 A A A Frequencies -- 220.6680 348.8488 394.4858 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 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 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.02 0.15 -0.01 4 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 5 6 0.01 0.05 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 6 6 0.01 0.05 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 7 1 0.10 0.04 0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 8 1 0.03 -0.04 0.20 0.06 0.08 0.16 0.23 0.06 -0.23 9 1 0.10 0.04 0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 10 1 0.03 -0.04 0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 11 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 12 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 13 1 -0.08 0.12 -0.26 0.21 0.00 0.18 0.08 -0.30 0.12 14 1 0.17 0.03 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 15 1 -0.08 0.12 -0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.12 16 1 0.17 0.03 0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.2716 625.6955 669.5182 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0042 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 6 0.00 0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 4 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 5 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 7 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 8 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 9 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 10 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 11 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 0.01 0.00 0.21 12 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 13 1 0.00 -0.25 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 14 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 15 1 0.00 -0.26 -0.11 0.05 0.05 0.49 0.13 -0.05 0.47 16 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.3934 938.1556 938.4371 Red. masses -- 1.2171 1.9922 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7644 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 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 4 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 5 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 6 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 7 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 8 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 9 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 10 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 11 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 12 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 13 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 14 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 15 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.11 -0.46 16 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 13 14 15 A A A Frequencies -- 939.9573 941.3946 1002.2008 Red. masses -- 1.4282 1.4210 1.8522 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8975 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 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 4 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 5 6 -0.01 -0.02 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 6 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 7 1 0.07 0.02 -0.01 0.04 0.11 0.00 0.38 0.31 -0.09 8 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 9 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 0.09 10 1 0.06 0.03 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 11 1 0.02 -0.02 0.01 -0.23 0.02 0.07 -0.14 -0.05 0.21 12 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 0.14 0.05 -0.21 13 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 14 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 15 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 0.14 -0.08 0.15 16 1 -0.02 0.02 -0.47 0.38 -0.03 0.06 -0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.8627 1035.8375 1042.5855 Red. masses -- 2.5001 1.0877 1.3194 Frc consts -- 1.5745 0.6876 0.8450 IR Inten -- 0.0000 19.7092 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 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 0.02 -0.01 0.09 4 6 0.02 0.01 0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 5 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 6 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 7 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 8 1 0.35 -0.04 0.11 0.08 0.01 0.03 -0.05 0.00 0.06 9 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 10 1 -0.35 0.04 -0.11 0.08 0.01 0.03 0.05 0.00 -0.06 11 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 12 1 0.04 0.00 0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 13 1 -0.03 0.09 0.26 0.03 0.03 0.24 0.05 -0.02 0.18 14 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 -0.10 0.02 -0.27 15 1 0.03 -0.09 -0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 16 1 -0.02 0.00 0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 19 20 21 A A A Frequencies -- 1068.1497 1203.2403 1250.6548 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5894 0.0000 0.5898 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 6 -0.02 -0.07 0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 4 6 -0.02 -0.07 0.04 0.06 0.13 -0.01 0.06 0.08 0.02 5 6 0.01 0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 6 6 0.01 0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 7 1 0.30 0.06 0.05 0.07 -0.15 0.11 0.45 0.11 0.08 8 1 -0.27 0.01 -0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 9 1 0.30 0.06 0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 10 1 -0.27 0.01 -0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 11 1 -0.40 -0.07 -0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 12 1 -0.40 -0.07 -0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 13 1 0.13 -0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 14 1 -0.29 0.04 -0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 15 1 0.13 -0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 16 1 -0.29 0.04 -0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 22 23 24 A A A Frequencies -- 1289.2010 1323.3429 1338.6744 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 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 6 0.02 0.03 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.00 4 6 0.02 0.03 -0.03 0.02 -0.01 0.01 0.02 0.06 0.00 5 6 -0.01 -0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 6 6 -0.01 -0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 7 1 -0.44 -0.03 -0.11 -0.45 0.03 -0.20 -0.18 0.04 -0.10 8 1 -0.45 -0.05 -0.14 0.35 0.01 0.15 0.23 -0.02 0.14 9 1 -0.44 -0.03 -0.11 0.45 -0.03 0.20 0.18 -0.04 0.10 10 1 -0.45 -0.05 -0.14 -0.35 -0.01 -0.15 -0.23 0.02 -0.14 11 1 -0.18 0.03 0.07 -0.26 0.01 0.10 0.53 -0.07 -0.13 12 1 -0.18 0.03 0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 13 1 -0.06 0.08 0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 14 1 0.07 -0.02 -0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 15 1 -0.06 0.08 0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 16 1 0.07 -0.02 -0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1342.6152 1384.5525 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3927 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 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 4 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 5 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 6 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 7 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 0.17 -0.05 8 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 -0.09 -0.01 -0.19 9 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 10 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 11 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 12 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 13 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 14 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 15 1 -0.03 0.06 0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 16 1 -0.30 0.06 0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 28 29 30 A A A Frequencies -- 1476.1862 1509.2480 1523.6869 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 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 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 8 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 9 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 10 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 11 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 12 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 13 1 -0.23 0.42 0.08 -0.07 0.12 0.03 -0.04 0.08 0.02 14 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 15 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 -0.04 0.08 0.02 16 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1731.0695 1734.3111 3021.8673 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1307 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 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 4 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 5 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 6 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 7 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 8 1 0.11 0.02 -0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 9 1 0.10 0.03 0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 10 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 11 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 12 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 13 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 14 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 0.01 0.00 15 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 16 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3031.4719 3060.2650 3080.2251 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5902 0.0000 35.7999 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 8 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 9 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 10 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 11 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 12 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8329 3136.9235 3155.4692 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1516 14.7134 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 4 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 7 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 9 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 10 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 11 1 0.01 0.68 0.03 0.01 0.67 0.03 0.00 0.16 0.01 12 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 0.16 0.01 13 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 14 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 15 1 0.14 0.09 -0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 40 41 42 A A A Frequencies -- 3155.7268 3233.8750 3233.9023 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0005 45.4734 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 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 6 6 -0.04 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 12 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 13 1 -0.34 -0.21 0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 14 1 -0.01 0.55 0.03 -0.02 0.42 0.02 0.02 -0.43 -0.02 15 1 0.34 0.21 -0.08 -0.47 -0.27 0.11 -0.47 -0.27 0.11 16 1 0.01 -0.55 -0.03 0.02 -0.43 -0.02 0.02 -0.42 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 110.874571352.100711373.11149 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01144 Z 0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27732 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.92 (Kelvin) 567.58 665.10 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 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= 0.110933 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= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 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 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942860D-51 -51.025553 -117.490677 Total V=0 0.333349D+15 14.522899 33.440212 Vib (Bot) 0.198623D-63 -63.701970 -146.679207 Vib (Bot) 1 0.277466D+01 0.443210 1.020529 Vib (Bot) 2 0.254214D+01 0.405199 0.933006 Vib (Bot) 3 0.168263D+01 0.225989 0.520360 Vib (Bot) 4 0.896135D+00 -0.047626 -0.109664 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636245 Vib (Bot) 6 0.453636D+00 -0.343293 -0.790461 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001719 Vib (V=0) 0.702235D+02 1.846482 4.251682 Vib (V=0) 1 0.331935D+01 0.521053 1.199770 Vib (V=0) 2 0.309084D+01 0.490077 1.128444 Vib (V=0) 3 0.225535D+01 0.353214 0.813305 Vib (V=0) 4 0.152619D+01 0.183608 0.422772 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015037 0.000018742 -0.000035054 2 6 -0.000014943 -0.000018529 0.000035041 3 6 -0.000022226 0.000004483 0.000028228 4 6 0.000022140 -0.000004799 -0.000028322 5 6 0.000015046 -0.000014075 0.000004808 6 6 -0.000014990 0.000014061 -0.000004882 7 1 0.000008676 0.000003696 0.000002436 8 1 -0.000000789 -0.000004482 0.000008714 9 1 -0.000008677 -0.000003718 -0.000002376 10 1 0.000000732 0.000004441 -0.000008709 11 1 0.000008677 -0.000000091 -0.000017410 12 1 -0.000008667 0.000000177 0.000017433 13 1 -0.000009719 0.000008359 -0.000009600 14 1 -0.000002470 0.000006085 -0.000004908 15 1 0.000009698 -0.000008281 0.000009662 16 1 0.000002476 -0.000006070 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035054 RMS 0.000013623 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. Eigenvalues --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13023 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.73 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05881 0.00002 0.00000 0.00004 0.00003 -1.05878 Y1 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z1 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92623 X2 1.05881 -0.00001 0.00000 -0.00005 -0.00004 1.05878 Y2 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z2 0.92616 0.00004 0.00000 0.00009 0.00008 0.92623 X3 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y3 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z3 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34111 X4 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y4 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z4 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X5 -5.66762 0.00002 0.00000 0.00010 0.00010 -5.66752 Y5 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z5 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X6 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y6 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z6 -0.28408 0.00000 0.00000 -0.00014 -0.00020 -0.28427 X7 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y7 -0.10058 0.00000 0.00000 -0.00013 -0.00013 -0.10071 Z7 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X8 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y8 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z8 -0.88822 0.00001 0.00000 -0.00006 -0.00004 -0.88826 X9 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y9 0.10058 0.00000 0.00000 0.00013 0.00013 0.10071 Z9 2.85205 0.00000 0.00000 0.00001 0.00000 2.85205 X10 1.27276 0.00000 0.00000 0.00001 0.00003 1.27279 Y10 -2.46435 0.00000 0.00000 0.00006 0.00006 -2.46428 Z10 0.88822 -0.00001 0.00000 0.00005 0.00004 0.88826 X11 -3.57220 0.00001 0.00000 0.00014 0.00014 -3.57205 Y11 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z11 -0.42620 -0.00002 0.00000 -0.00032 -0.00029 -0.42649 X12 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y12 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z12 0.42621 0.00002 0.00000 0.00031 0.00028 0.42649 X13 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y13 -0.61710 0.00001 0.00000 0.00022 0.00019 -0.61691 Z13 0.69938 -0.00001 0.00000 -0.00009 -0.00002 0.69935 X14 -5.73887 0.00000 0.00000 0.00021 0.00021 -5.73866 Y14 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z14 0.39676 0.00000 0.00000 0.00000 0.00006 0.39682 X15 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y15 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61691 Z15 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69935 X16 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y16 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z16 -0.39678 0.00000 0.00000 0.00001 -0.00004 -0.39682 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.601548D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-23|Freq|RB3LYP|6-31G(d)|C6H10|LO07|10-Dec-2009|0||# freq b3lyp/6-31g(d) geom=connectivity||anti2 freq||0,1|C,-0.56029885, 0.21214711,-0.49009941|C,0.56029981,-0.21214727,0.49010163|C,-1.879456 11,-0.44104398,-0.18056816|C,1.87945695,0.44104481,0.18057066|C,-2.999 17763,0.20316752,0.15032313|C,2.99917598,-0.20316773,-0.15032709|H,-0. 24359756,-0.05322424,-1.50923549|H,-0.67351104,1.30407727,-0.47002314| H,0.24359808,0.0532235,1.50923762|H,0.67351324,-1.3040772,0.47002462|H ,-1.89032603,-1.53193176,-0.22553607|H,1.89032821,1.53193222,0.2255427 9|H,-3.92239524,-0.32655328,0.37009414|H,-3.03687822,1.2893861,0.20995 878|H,3.92239435,0.32655091,-0.3701001|H,3.03687328,-1.28938619,-0.209 96772||Version=IA32W-G09RevA.02|State=1-A|HF=-234.6117104|RMSD=2.480e- 009|RMSF=1.362e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.000 0003,0.0000002,-0.0000006|DipoleDeriv=0.0179526,-0.0090543,0.0143022,- 0.0714255,0.1189095,0.0144531,0.0688871,0.0204304,0.1743148,0.0179524, -0.0090545,0.0143021,-0.0714254,0.1189092,0.0144523,0.0688852,0.020430 3,0.1743152,0.2082697,-0.0134592,-0.0991331,0.1614522,0.1394149,0.0173 367,-0.1884167,0.0149326,-0.1379335,0.2082693,-0.0134589,-0.0991336,0. 1614523,0.1394146,0.0173381,-0.1884152,0.0149332,-0.1379336,-0.1430254 ,0.060605,-0.0644727,0.0215966,0.1052023,-0.0059989,-0.0454917,0.00507 93,-0.2827052,-0.1430254,0.0606058,-0.0644736,0.0215977,0.1052016,-0.0 059975,-0.0454934,0.0050812,-0.2827044,-0.0420162,0.0136407,0.0660543, -0.0238074,0.0426114,-0.0420785,0.0420738,-0.0266498,-0.1319772,-0.000 8897,0.0212923,-0.0137658,-0.0024733,-0.1553106,0.024229,-0.0122265,-0 .0124854,0.0326646,-0.0420156,0.0136406,0.0660544,-0.0238073,0.0426114 ,-0.0420783,0.0420741,-0.0266497,-0.1319774,-0.0008898,0.0212926,-0.01 37658,-0.0024731,-0.1553104,0.024229,-0.0122264,-0.0124857,0.0326645,0 .0041462,0.0111639,0.0246369,-0.0261967,-0.1416382,-0.0095088,0.042226 3,-0.004314,0.0966494,0.0041464,0.0111636,0.0246372,-0.0261971,-0.1416 377,-0.0095099,0.0422263,-0.0043148,0.0966495,-0.0921685,-0.0503153,0. 0511579,-0.0730044,0.005059,0.0143325,0.0739772,0.0058007,0.1286282,0. 0477311,-0.033873,0.0212205,0.0138583,-0.1142482,-0.0127649,0.0189706, -0.0027938,0.1203588,-0.0921683,-0.0503155,0.0511585,-0.0730045,0.0050 594,0.0143321,0.0739781,0.0058003,0.1286279,0.0477313,-0.0338737,0.021 2206,0.0138577,-0.1142481,-0.0127659,0.0189712,-0.0027948,0.1203583|Po lar=93.1873159,-7.7386701,58.6155424,-10.1076634,2.6028893,38.0756112| PG=C01 [X(C6H10)]|NImag=0||0.46120684,-0.00511381,0.58425628,-0.051084 27,0.02897374,0.51281611,-0.10905572,0.01710374,-0.04162898,0.46120662 ,0.01710379,-0.09131773,0.01763076,-0.00511424,0.58425636,-0.04162900, 0.01763073,-0.11269044,-0.05108451,0.02897398,0.51281637,-0.17725160,- 0.05554223,0.02872740,-0.03253001,-0.00778249,0.00006594,0.72193332,-0 .05073359,-0.12134656,0.01167642,0.00735466,0.00719093,-0.00495836,-0. 13081749,0.67704662,0.02762264,0.01238891,-0.08123699,-0.01677471,-0.0 1163842,0.00663220,-0.15461250,0.05846619,0.19555701,-0.03253002,-0.00 778249,0.00006593,-0.17725122,-0.05554220,0.02872732,-0.00285450,0.001 31886,-0.00240211,0.72193116,0.00735465,0.00719094,-0.00495836,-0.0507 3348,-0.12134655,0.01167631,0.00131885,-0.00214417,0.00265799,-0.13081 697,0.67704735,-0.01677466,-0.01163842,0.00663220,0.02762258,0.0123888 0,-0.08123700,-0.00240212,0.00265798,-0.00284103,-0.15461434,0.0584689 9,0.19555835,-0.02969615,0.01209355,0.01000028,0.00020205,-0.00208431, 0.00328356,-0.42838819,0.18752976,0.10968232,-0.00008864,0.00091315,-0 .00104425,0.77068380,-0.01034243,0.01202399,0.00282922,-0.00286577,-0. 00160404,0.00090211,0.18531408,-0.22407788,-0.05795409,-0.00057335,0.0 0094003,-0.00073410,-0.08123090,0.69096171,0.00984700,-0.00296194,0.00 377652,-0.00105703,0.00093855,-0.00154667,0.10986403,-0.05849823,-0.07 921789,0.00002596,-0.00020082,0.00055653,-0.18107508,0.04930480,0.1542 7732,0.00020206,-0.00208431,0.00328356,-0.02969620,0.01209356,0.010000 45,-0.00008864,0.00091315,-0.00104425,-0.42838659,0.18752949,0.1096841 1,-0.00029851,-0.00028420,0.00000117,0.77068245,-0.00286577,-0.0016040 3,0.00090211,-0.01034240,0.01202398,0.00282927,-0.00057335,0.00094003, -0.00073410,0.18531390,-0.22407821,-0.05795555,-0.00028420,-0.00028248 ,0.00004719,-0.08123008,0.69096127,-0.00105705,0.00093854,-0.00154667, 0.00984705,-0.00296194,0.00377647,0.00002596,-0.00020082,0.00055653,0. 10986589,-0.05849968,-0.07921913,0.00000116,0.00004719,0.00008494,-0.1 8107768,0.04930769,0.15427913,-0.06547893,0.01802490,0.07135721,0.0045 8541,-0.00604925,-0.02469937,-0.01310967,0.00908220,0.02849143,0.00218 880,-0.00047775,-0.00080331,-0.00199439,-0.00344919,0.00037529,-0.0000 0571,0.00037704,0.00049427,0.07820314,0.01595576,-0.06926998,-0.058208 31,-0.00108965,0.00233552,0.01018578,-0.00391303,0.00504258,0.01474895 ,-0.00041555,-0.00005417,-0.00039353,-0.00123885,-0.00068443,0.0001179 5,-0.00011299,0.00000333,-0.00000825,-0.01951719,0.06822470,0.06799385 ,-0.05958537,-0.26110450,0.00316946,-0.00562193,-0.02277665,0.00397359 ,-0.00172758,-0.00401640,0.00201730,0.00016829,0.00062787,-0.00003424, 0.00158839,0.00001220,-0.00065140,0.00010923,0.00075548,-0.07318966,0. 06354181,0.28719870,-0.05222751,0.02816988,0.00210454,-0.00394843,0.02 444269,0.00095374,0.00197566,-0.03167703,-0.00118800,0.00149623,0.0015 8964,0.00037742,0.00149717,-0.00112867,-0.00062421,-0.00026316,-0.0002 6124,0.00009708,-0.00128270,0.00944944,-0.00008314,0.06011423,0.025895 72,-0.30108010,-0.00840945,0.00182856,-0.00877760,0.00028759,0.0007858 6,-0.01651933,-0.00091488,-0.00090923,0.00017130,-0.00002457,0.0017331 0,0.00142478,-0.00042451,0.00029452,0.00041000,-0.00010339,0.00076008, -0.00777022,-0.00072140,-0.02856110,0.32873651,0.00252473,-0.00903839, -0.05155330,-0.00351551,0.02267080,-0.00004387,-0.00058571,0.00748609, -0.00013302,0.00105043,0.00013938,0.00042992,-0.00060167,0.00047637,-0 .00037261,-0.00013442,-0.00005219,0.00000820,0.00276597,-0.03070175,0. 00017314,0.00005296,0.00751225,0.05138215,0.00458543,-0.00604923,-0.02 469939,-0.06547901,0.01802490,0.07135734,0.00218880,-0.00047775,-0.000 80330,-0.01310963,0.00908218,0.02849144,-0.00000571,0.00037704,0.00049 427,-0.00199442,-0.00344919,0.00037529,-0.00366793,0.00143318,-0.00370 371,0.00093297,-0.00019206,0.00100670,0.07820322,-0.00108965,0.0023355 2,0.01018576,0.01595578,-0.06926996,-0.05820824,-0.00041555,-0.0000541 6,-0.00039354,-0.00391304,0.00504258,0.01474899,-0.00011299,0.00000333 ,-0.00000825,-0.00123886,-0.00068444,0.00011795,0.00143318,0.00059392, 0.00166295,-0.00076947,0.00061954,0.00013405,-0.01951718,0.06822463,0. 00316947,-0.00562192,-0.02277665,0.06799402,-0.05958528,-0.26110468,0. 00201730,0.00016828,0.00062787,0.00397356,-0.00172758,-0.00401639,-0.0 0065140,0.00010924,0.00075548,-0.00003422,0.00158839,0.00001220,-0.003 70371,0.00166295,-0.00185160,0.00037504,0.00029192,0.00088522,-0.07318 982,0.06354171,0.28719888,-0.00394843,0.02444267,0.00095375,-0.0522275 3,0.02817021,0.00210459,0.00149623,0.00158965,0.00037741,0.00197564,-0 .03167701,-0.00118802,-0.00026316,-0.00026125,0.00009708,0.00149715,-0 .00112869,-0.00062423,0.00093298,-0.00076947,0.00037504,-0.00335980,0. 00091857,-0.00363172,-0.00128271,0.00944945,-0.00008314,0.06011429,0.0 0182856,-0.00877760,0.00028759,0.02589601,-0.30108022,-0.00840962,-0.0 0090923,0.00017129,-0.00002457,0.00078586,-0.01651937,-0.00091491,0.00 029452,0.00041000,-0.00010339,0.00173311,0.00142478,-0.00042453,-0.000 19206,0.00061954,0.00029192,0.00091858,0.00088781,0.00139327,0.0007600 8,-0.00777017,-0.00072140,-0.02856141,0.32873662,-0.00351553,0.0226708 1,-0.00004386,0.00252479,-0.00903855,-0.05155331,0.00105044,0.00013938 ,0.00042991,-0.00058573,0.00748605,-0.00013301,-0.00013442,-0.00005219 ,0.00000820,-0.00060165,0.00047639,-0.00037260,0.00100670,0.00013405,0 .00088523,-0.00363172,0.00139327,-0.00224179,0.00276599,-0.03070174,0. 00017313,0.00005292,0.00751244,0.05138214,0.00114322,-0.02781737,-0.00 160126,0.00197350,-0.00079777,0.00058448,-0.05664806,-0.00673285,0.003 88213,-0.00009908,0.00014650,0.00006645,0.00264601,0.02985992,0.002180 35,0.00000775,0.00006911,-0.00001472,0.00085163,0.00072804,0.00033050, -0.00474498,-0.00238405,0.00134425,-0.00007465,0.00002734,-0.00013614, -0.00043318,0.00075455,-0.00022443,0.05775381,0.00151087,-0.01253739,- 0.00085862,0.00061859,0.00002259,0.00029419,-0.00303999,-0.32321867,-0 .01215723,-0.00019520,0.00046690,-0.00017830,-0.00159861,-0.01433927,- 0.00052940,-0.00006989,-0.00005802,0.00000581,-0.00025161,0.00045066,0 .00036576,-0.00248365,0.00001240,0.00076724,-0.00005159,-0.00004190,-0 .00005198,-0.00072805,0.00049329,-0.00035542,0.00349306,0.34708979,0.0 0028090,0.00731914,0.00253978,0.00052392,-0.00014939,0.00024908,0.0039 5966,-0.01099352,-0.04234219,0.00005413,-0.00005484,-0.00003797,0.0008 8101,-0.00911182,0.00496152,0.00002940,0.00002350,-0.00001952,-0.00096 233,-0.00036635,0.00040584,0.00171207,0.00076627,0.00137044,-0.0000730 6,-0.00009289,-0.00012262,-0.00005874,-0.00005583,0.00014822,-0.008347 92,0.01344679,0.02897319,0.00197349,-0.00079777,0.00058448,0.00114323, -0.02781734,-0.00160136,-0.00009909,0.00014651,0.00006645,-0.05664804, -0.00673318,0.00388212,0.00000775,0.00006911,-0.00001472,0.00264609,0. 02985983,0.00218047,-0.00007465,0.00002734,-0.00013614,-0.00043317,0.0 0075455,-0.00022444,0.00085164,0.00072804,0.00033050,-0.00474497,-0.00 238405,0.00134424,0.00013102,0.00022448,-0.00003987,0.05775367,0.00061 857,0.00002258,0.00029419,0.00151088,-0.01253734,-0.00085867,-0.000195 21,0.00046689,-0.00017830,-0.00304033,-0.32321902,-0.01215837,-0.00006 989,-0.00005802,0.00000581,-0.00159865,-0.01433923,-0.00052947,-0.0000 5159,-0.00004190,-0.00005198,-0.00072804,0.00049328,-0.00035542,-0.000 25160,0.00045066,0.00036576,-0.00248365,0.00001239,0.00076723,0.000224 48,0.00007621,0.00000837,0.00349345,0.34709008,0.00052392,-0.00014939, 0.00024907,0.00028092,0.00731913,0.00253979,0.00005413,-0.00005484,-0. 00003797,0.00395967,-0.01099461,-0.04234223,0.00002940,0.00002350,-0.0 0001952,0.00088099,-0.00911199,0.00496146,-0.00007306,-0.00009289,-0.0 0012262,-0.00005875,-0.00005583,0.00014822,-0.00096233,-0.00036635,0.0 0040585,0.00171207,0.00076628,0.00137044,-0.00003987,0.00000837,-0.000 02709,-0.00834796,0.01344808,0.02897329,0.00000504,0.00355463,0.003996 85,0.00013469,-0.00015176,0.00038210,-0.01956735,-0.01592488,0.0050326 5,-0.00004139,0.00014600,-0.00018482,-0.25662400,-0.11820389,0.0536538 4,-0.00004224,-0.00006124,-0.00004511,-0.00149853,-0.00036559,0.000212 83,0.00035635,0.00007747,-0.00017489,-0.00000173,-0.00000190,-0.000120 35,-0.00006765,0.00004318,-0.00001830,0.00053463,0.00034190,-0.0022068 0,0.00001404,-0.00000817,0.00002459,0.27319099,0.00131683,-0.00155625, -0.00102882,0.00014136,0.00042317,-0.00008091,0.01636052,0.01106513,-0 .00386794,0.00006153,-0.00010126,0.00010750,-0.12228053,-0.13031525,0. 02781185,0.00002999,0.00003011,0.00000186,0.00034684,0.00040567,-0.000 16829,0.00025006,0.00050704,-0.00006744,0.00000666,-0.00004426,0.00006 238,-0.00006271,0.00000516,-0.00004327,-0.00003094,0.00136763,0.000447 62,0.00000433,0.00001438,-0.00000362,0.12837128,0.12863139,0.00323550, -0.00157301,0.01319083,0.00225126,0.00116813,-0.00112222,0.00702391,0. 00444438,0.00105301,0.00031535,-0.00058731,0.00059237,0.05330557,0.026 78496,-0.04627097,0.00021107,0.00017640,-0.00010925,-0.00223059,-0.000 64073,0.00013706,-0.00013431,0.00002329,-0.00014477,-0.00002208,0.0000 8487,-0.00017785,0.00001084,-0.00009775,-0.00000225,-0.00222673,0.0003 5542,-0.00713130,0.00000861,0.00005452,0.00000069,-0.06019550,-0.02904 959,0.03791034,0.00128558,0.00205311,-0.00252231,-0.00034799,-0.000103 51,0.00008012,0.00305820,0.02824431,0.00190447,-0.00007371,0.00003851, -0.00004982,-0.05762788,0.00280080,0.00627242,-0.00000792,-0.00002007, 0.00000474,0.00039112,-0.00017252,-0.00013682,-0.00013362,-0.00090013, 0.00009068,-0.00003885,0.00000297,-0.00001711,0.00008841,-0.00014506,0 .00005093,-0.00301851,0.00226738,0.00421991,-0.00003713,-0.00002954,0. 00000315,0.00362196,-0.02451681,-0.00160389,0.05283193,-0.00170621,0.0 0095392,0.00087084,0.00012535,0.00028325,-0.00010616,-0.00070152,-0.01 440968,-0.00059119,0.00004924,-0.00005177,0.00008472,0.00628736,-0.334 44479,-0.01550296,0.00001885,0.00001220,0.00000149,-0.00008576,0.00023 322,0.00004124,0.00103076,0.00084180,-0.00024845,0.00004349,-0.0000441 8,0.00004459,-0.00017913,0.00003763,-0.00007256,0.00243543,0.00018185, -0.00117405,0.00002021,0.00001956,-0.00000939,0.00217594,-0.01042806,- 0.00110464,-0.00951368,0.35680992,-0.00253069,-0.00028657,-0.00772614, -0.00085807,-0.00023499,0.00059627,0.00071195,-0.00831145,0.00464244,- 0.00018934,0.00029338,-0.00026587,0.00622194,-0.01432900,-0.03692381,- 0.00007526,-0.00006098,0.00002802,0.00127378,-0.00003504,-0.00017271,0 .00015176,0.00032379,0.00018016,-0.00008054,-0.00002951,0.00002681,-0. 00011532,0.00015339,-0.00008583,0.00416650,-0.00115890,0.01102713,0.00 002781,-0.00000825,0.00000481,-0.00039469,0.00589356,0.00213553,-0.008 30145,0.01777929,0.02648925,0.00013471,-0.00015175,0.00038209,0.000005 07,0.00355460,0.00399693,-0.00004139,0.00014599,-0.00018482,-0.0195672 6,-0.01592481,0.00503264,-0.00004224,-0.00006124,-0.00004511,-0.256624 32,-0.11820358,0.05365438,-0.00000173,-0.00000190,-0.00012035,-0.00006 765,0.00004318,-0.00001830,-0.00149854,-0.00036559,0.00021283,0.000356 35,0.00007747,-0.00017490,0.00001404,-0.00000817,0.00002459,0.00053461 ,0.00034191,-0.00220683,-0.00001760,0.00000084,0.00003932,0.00000278,0 .00000622,-0.00000171,0.27319128,0.00014135,0.00042317,-0.00008091,0.0 0131681,-0.00155625,-0.00102889,0.00006153,-0.00010126,0.00010750,0.01 636053,0.01106514,-0.00386796,0.00002999,0.00003010,0.00000186,-0.1222 8018,-0.13031468,0.02781185,0.00000666,-0.00004426,0.00006238,-0.00006 271,0.00000516,-0.00004327,0.00034685,0.00040568,-0.00016830,0.0002500 6,0.00050704,-0.00006744,0.00000433,0.00001438,-0.00000362,-0.00003095 ,0.00136762,0.00044766,0.00000084,-0.00000535,-0.00002215,0.00000075,0 .00000076,0.00000727,0.12837096,0.12863080,0.00225127,0.00116814,-0.00 112223,0.00323553,-0.00157308,0.01319080,0.00031535,-0.00058731,0.0005 9238,0.00702404,0.00444446,0.00105298,0.00021107,0.00017640,-0.0001092 5,0.05330613,0.02678498,-0.04627126,-0.00002208,0.00008487,-0.00017785 ,0.00001084,-0.00009775,-0.00000225,-0.00223058,-0.00064073,0.00013706 ,-0.00013432,0.00002329,-0.00014477,0.00000861,0.00005452,0.00000069,- 0.00222675,0.00035545,-0.00713127,0.00003932,-0.00002215,-0.00012668,0 .00001167,-0.00001678,0.00006547,-0.06019609,-0.02904961,0.03791062,-0 .00034800,-0.00010351,0.00008012,0.00128555,0.00205313,-0.00252233,-0. 00007371,0.00003851,-0.00004982,0.00305826,0.02824423,0.00190459,-0.00 000792,-0.00002007,0.00000474,-0.05762780,0.00279993,0.00627248,-0.000 03885,0.00000297,-0.00001712,0.00008841,-0.00014506,0.00005093,0.00039 113,-0.00017252,-0.00013683,-0.00013362,-0.00090013,0.00009069,-0.0000 3713,-0.00002954,0.00000315,-0.00301847,0.00226736,0.00421996,0.000002 78,0.00000075,0.00001167,0.00000562,-0.00000653,-0.00000668,0.00362188 ,-0.02451683,-0.00160401,0.05283188,0.00012535,0.00028325,-0.00010616, -0.00170621,0.00095391,0.00087089,0.00004925,-0.00005177,0.00008472,-0 .00070156,-0.01440972,-0.00059127,0.00001885,0.00001220,0.00000149,0.0 0628650,-0.33444458,-0.01550431,0.00004349,-0.00004418,0.00004459,-0.0 0017913,0.00003763,-0.00007256,-0.00008577,0.00023322,0.00004124,0.001 03075,0.00084181,-0.00024845,0.00002021,0.00001956,-0.00000939,0.00243 542,0.00018185,-0.00117411,0.00000622,0.00000076,-0.00001678,-0.000006 53,0.00000437,0.00000401,0.00217588,-0.01042804,-0.00110470,-0.0095127 1,0.35680973,-0.00085808,-0.00023499,0.00059627,-0.00253072,-0.0002865 6,-0.00772612,-0.00018934,0.00029338,-0.00026587,0.00071194,-0.0083116 4,0.00464238,-0.00007526,-0.00006098,0.00002802,0.00622201,-0.01433035 ,-0.03692400,-0.00008054,-0.00002951,0.00002681,-0.00011532,0.00015339 ,-0.00008583,0.00127377,-0.00003504,-0.00017271,0.00015177,0.00032380, 0.00018016,0.00002781,-0.00000825,0.00000481,0.00416655,-0.00115895,0. 01102709,-0.00000171,0.00000727,0.00006547,-0.00000668,0.00000401,-0.0 0002154,-0.00039467,0.00589361,0.00213557,-0.00830155,0.01778078,0.026 48949||-0.00001504,-0.00001874,0.00003505,0.00001494,0.00001853,-0.000 03504,0.00002223,-0.00000448,-0.00002823,-0.00002214,0.00000480,0.0000 2832,-0.00001505,0.00001407,-0.00000481,0.00001499,-0.00001406,0.00000 488,-0.00000868,-0.00000370,-0.00000244,0.00000079,0.00000448,-0.00000 871,0.00000868,0.00000372,0.00000238,-0.00000073,-0.00000444,0.0000087 1,-0.00000868,0.00000009,0.00001741,0.00000867,-0.00000018,-0.00001743 ,0.00000972,-0.00000836,0.00000960,0.00000247,-0.00000609,0.00000491,- 0.00000970,0.00000828,-0.00000966,-0.00000248,0.00000607,-0.00000494|| |@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 15 minutes 2.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 15:38:50 2009.