Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-666.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 690. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Anti26-31gfreq.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=-5,140=1/1,2,3; 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; -- gg -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99918 0.20316 0.15033 C -1.87946 -0.44104 -0.18057 C -0.5603 0.21216 -0.4901 C 0.5603 -0.21216 0.4901 C 1.87946 0.44104 0.18057 C 2.99918 -0.20316 -0.15033 H -3.9224 -0.32656 0.37009 H -3.03688 1.28938 0.20997 H -1.89032 -1.53193 -0.22555 H -0.2436 -0.0532 -1.50924 H -0.67351 1.30409 -0.47 H 0.67351 -1.30409 0.47 H 0.2436 0.0532 1.50924 H 1.89032 1.53193 0.22555 H 3.03688 -1.28938 -0.20997 H 3.9224 0.32656 -0.37009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203164 0.150326 2 6 0 -1.879456 -0.441041 -0.180573 3 6 0 -0.560299 0.212157 -0.490096 4 6 0 0.560299 -0.212157 0.490096 5 6 0 1.879456 0.441041 0.180573 6 6 0 2.999179 -0.203164 -0.150326 7 1 0 -3.922396 -0.326560 0.370092 8 1 0 -3.036881 1.289382 0.209973 9 1 0 -1.890322 -1.531928 -0.225553 10 1 0 -0.243596 -0.053199 -1.509236 11 1 0 -0.673512 1.304086 -0.470001 12 1 0 0.673512 -1.304086 0.470001 13 1 0 0.243596 0.053199 1.509236 14 1 0 1.890322 1.531928 0.225553 15 1 0 3.036881 -1.289382 -0.209973 16 1 0 3.922396 0.326560 -0.370092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521578 1.504210 0.000000 4 C 3.599697 2.540588 1.548082 0.000000 5 C 4.884524 3.877875 2.540588 1.504210 0.000000 6 C 6.019617 4.884524 3.599697 2.521578 1.333519 7 H 1.086846 2.118948 3.511956 4.485760 5.855477 8 H 1.088508 2.118141 2.789977 3.908042 4.989079 9 H 2.093178 1.091868 2.209248 2.873933 4.274198 10 H 3.226934 2.142849 1.099709 2.160750 2.758093 11 H 2.646801 2.140920 1.097967 2.177859 2.772317 12 H 3.982795 2.772317 2.177859 1.097967 2.140920 13 H 3.519192 2.758093 2.160750 1.099709 2.142849 14 H 5.067394 4.274198 2.873933 2.209248 1.091868 15 H 6.228284 4.989079 3.908042 2.789977 2.118141 16 H 6.942208 5.855477 4.485760 3.511956 2.118948 6 7 8 9 10 6 C 0.000000 7 H 6.942208 0.000000 8 H 6.228284 1.849606 0.000000 9 H 5.067394 2.436603 3.076374 0.000000 10 H 3.519192 4.140068 3.544100 2.558551 0.000000 11 H 3.982795 3.730952 2.459287 3.095700 1.762685 12 H 2.646801 4.699778 4.534392 2.666262 2.514594 13 H 3.226934 4.335592 3.738684 3.174229 3.059386 14 H 2.093178 6.104306 4.933193 4.887124 3.174229 15 H 1.088508 7.049471 6.611880 4.933193 3.738684 16 H 1.086846 7.906655 7.049471 6.104306 4.335592 11 12 13 14 15 11 H 0.000000 12 H 3.082311 0.000000 13 H 2.514594 1.762685 0.000000 14 H 2.666262 3.095700 2.558551 0.000000 15 H 4.534392 2.459287 3.544100 3.076374 0.000000 16 H 4.699778 3.730952 4.140068 2.436603 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203164 0.150326 2 6 0 -1.879456 -0.441041 -0.180573 3 6 0 -0.560299 0.212157 -0.490096 4 6 0 0.560299 -0.212157 0.490096 5 6 0 1.879456 0.441041 0.180573 6 6 0 2.999179 -0.203164 -0.150326 7 1 0 -3.922396 -0.326560 0.370092 8 1 0 -3.036881 1.289382 0.209973 9 1 0 -1.890322 -1.531928 -0.225553 10 1 0 -0.243596 -0.053199 -1.509236 11 1 0 -0.673512 1.304086 -0.470001 12 1 0 0.673512 -1.304086 0.470001 13 1 0 0.243596 0.053199 1.509236 14 1 0 1.890322 1.531928 0.225553 15 1 0 3.036881 -1.289382 -0.209973 16 1 0 3.922396 0.326560 -0.370092 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773764 1.3347679 1.3143434 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859370792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710352 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 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. 17 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.83D-11 9.54D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D-13 5.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.63050 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 1.30959 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 5.007051 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054533 0.351928 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351928 5.054533 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770391 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007051 7 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368717 -0.035268 -0.012412 0.000191 -0.000008 0.000000 9 H -0.047489 0.367101 -0.056900 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056900 0.367101 -0.047489 15 H 0.000000 -0.000008 0.000191 -0.012412 -0.035268 0.368717 16 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 7 8 9 10 11 12 1 C 0.365379 0.368717 -0.047489 0.000816 -0.006775 0.000082 2 C -0.024702 -0.035268 0.367101 -0.032391 -0.037947 -0.002065 3 C 0.004904 -0.012412 -0.056900 0.363104 0.367802 -0.038447 4 C -0.000103 0.000191 -0.002107 -0.044004 -0.038447 0.367802 5 C 0.000002 -0.000008 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.568439 -0.043773 -0.008201 -0.000207 0.000054 0.000005 8 H -0.043773 0.574892 0.006120 0.000154 0.007093 0.000020 9 H -0.008201 0.006120 0.610144 -0.001951 0.005400 0.004042 10 H -0.000207 0.000154 -0.001951 0.596271 -0.035495 -0.004591 11 H 0.000054 0.007093 0.005400 -0.035495 0.597702 0.005350 12 H 0.000005 0.000020 0.004042 -0.004591 0.005350 0.597702 13 H -0.000051 0.000066 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 16 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 -0.000008 0.000002 3 C -0.044004 -0.002107 0.000191 -0.000103 4 C 0.363104 -0.056900 -0.012412 0.004904 5 C -0.032391 0.367101 -0.035268 -0.024702 6 C 0.000816 -0.047489 0.368717 0.365379 7 H -0.000051 0.000000 0.000000 0.000000 8 H 0.000066 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 0.000066 -0.000051 11 H -0.004591 0.004042 0.000020 0.000005 12 H -0.035495 0.005400 0.007093 0.000054 13 H 0.596271 -0.001951 0.000154 -0.000207 14 H -0.001951 0.610144 0.006120 -0.008201 15 H 0.000154 0.006120 0.574892 -0.043773 16 H -0.000207 -0.008201 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.138254 8 H 0.134209 9 H 0.123972 10 H 0.149994 11 H 0.137768 12 H 0.137768 13 H 0.149994 14 H 0.123972 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 APT charges: 1 1 C -0.106843 2 C 0.069917 3 C 0.103725 4 C 0.103725 5 C 0.069917 6 C -0.106843 7 H 0.013840 8 H 0.017947 9 H -0.013614 10 H -0.043794 11 H -0.041178 12 H -0.041178 13 H -0.043794 14 H -0.013614 15 H 0.017947 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 C 0.056303 3 C 0.018753 4 C 0.018753 5 C 0.056303 6 C -0.075056 Electronic spatial extent (au): = 926.2726 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5358 YYYY= -100.4547 ZZZZ= -83.7470 XXXY= 8.2921 XXXZ= -27.3124 YYYX= -1.1987 YYYZ= 0.9524 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9070 YYZZ= -33.4082 XXYZ= 0.2018 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859370792D+02 E-N=-9.649384516837D+02 KE= 2.322230943793D+02 Symmetry AG KE= 1.176806975040D+02 Symmetry AU KE= 1.145423968753D+02 Exact polarizability: 93.187 -7.739 58.615 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.030 -17.278 6.650 54.751 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 --- -9.4867 -0.0007 -0.0006 -0.0003 3.7306 13.0114 Low frequencies --- 74.2869 81.0009 121.4174 Diagonal vibrational polarizability: 1.5823446 0.9491805 3.7883615 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 -- 74.2869 81.0009 121.4107 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 0.06 -0.02 0.22 0.04 0.18 0.02 -0.13 -0.01 -0.10 2 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 3 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 4 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 5 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 6 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 7 1 0.07 -0.03 0.26 -0.02 0.32 0.11 -0.11 -0.06 -0.13 8 1 0.11 -0.03 0.44 0.18 0.19 -0.11 -0.23 -0.01 -0.27 9 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 0.06 0.02 0.29 10 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 -0.19 0.25 0.02 11 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 12 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 13 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 14 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 -0.06 -0.02 -0.29 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 -- 220.6679 348.8493 394.4852 Red. masses -- 1.7641 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 -0.01 -0.05 0.03 0.16 0.00 -0.02 0.08 0.05 -0.03 2 6 0.04 0.01 0.10 0.17 0.01 0.04 -0.02 -0.15 0.01 3 6 -0.02 0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 0.07 4 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 -0.07 5 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 0.02 0.15 -0.01 6 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 -0.08 -0.05 0.03 7 1 0.08 -0.12 0.26 0.21 -0.01 0.18 -0.08 0.30 -0.12 8 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 0.38 0.06 0.01 9 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 -0.14 -0.10 10 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 -0.09 0.17 0.01 11 1 -0.03 0.04 -0.20 0.06 0.08 0.16 -0.23 -0.06 0.23 12 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 0.23 0.06 -0.23 13 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 14 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 0.14 0.10 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 0.01 -0.18 0.08 -0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.2721 625.6953 669.5180 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 0.01 -0.01 -0.02 2 6 0.00 0.13 0.00 0.08 0.03 0.11 0.04 -0.02 0.12 3 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 4 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 5 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 0.04 -0.02 0.12 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 7 1 0.00 -0.25 -0.11 -0.05 -0.05 -0.49 -0.13 0.05 -0.47 8 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 9 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 -0.01 0.00 -0.21 10 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 -0.18 -0.13 -0.05 11 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 -0.06 0.03 -0.19 12 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 13 1 0.06 -0.28 0.03 0.09 0.19 -0.05 -0.18 -0.13 -0.05 14 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 -0.01 0.00 -0.21 15 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 16 1 0.00 -0.25 -0.11 0.05 0.05 0.49 -0.13 0.05 -0.47 10 11 12 AU AU AG Frequencies -- 788.3935 938.1542 938.4375 Red. masses -- 1.2171 1.9925 1.3476 Frc consts -- 0.4457 1.0332 0.6993 IR Inten -- 4.0248 12.7451 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 2 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 3 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 5 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 6 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 7 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 8 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 9 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 10 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 11 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 12 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 13 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 14 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 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 -- 939.9574 941.3943 1002.1993 Red. masses -- 1.4281 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9170 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 2 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 3 6 0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 4 6 0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 5 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 6 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 7 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 0.14 -0.08 0.15 8 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.24 9 1 0.02 -0.02 0.01 -0.23 0.02 0.07 0.14 0.05 -0.21 10 1 0.07 0.02 -0.01 0.04 0.11 0.00 -0.38 -0.31 0.09 11 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 12 1 0.06 0.03 -0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 13 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 0.38 0.31 -0.09 14 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 -0.14 -0.05 0.21 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 -- 1033.8645 1035.8376 1042.5860 Red. masses -- 2.4999 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7090 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 3 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 4 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 5 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 6 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 8 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 9 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 10 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 11 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 12 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 13 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 14 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 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 -- 1068.1493 1203.2400 1250.6537 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 0.01 0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 2 6 -0.02 -0.07 0.04 0.06 0.13 -0.01 0.06 0.08 0.02 3 6 0.06 0.04 -0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 4 6 0.06 0.04 -0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 5 6 -0.02 -0.07 0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 6 6 0.01 0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 7 1 0.13 -0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 8 1 -0.29 0.04 -0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 9 1 -0.40 -0.07 -0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 10 1 0.30 0.06 0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 11 1 -0.27 0.01 -0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 12 1 -0.27 0.01 -0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 13 1 0.30 0.06 0.05 0.07 -0.15 0.11 0.45 0.11 0.08 14 1 -0.40 -0.07 -0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 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 -- 1289.1997 1323.3429 1338.6742 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4567 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 2 6 0.02 0.03 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 3 6 0.08 -0.01 0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 4 6 0.08 -0.01 0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 5 6 0.02 0.03 -0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 6 6 -0.01 -0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 7 1 -0.06 0.08 0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 8 1 0.07 -0.02 -0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 9 1 -0.18 0.03 0.07 0.26 -0.01 -0.10 0.53 -0.07 -0.13 10 1 -0.44 -0.03 -0.11 0.45 -0.03 0.20 -0.18 0.04 -0.10 11 1 -0.45 -0.05 -0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 12 1 -0.45 -0.05 -0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 13 1 -0.44 -0.03 -0.11 -0.45 0.03 -0.20 0.18 -0.04 0.10 14 1 -0.18 0.03 0.07 -0.26 0.01 0.10 -0.53 0.07 0.13 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 -- 1342.6149 1384.5514 1473.7676 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5119 IR Inten -- 1.3928 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 2 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 3 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 4 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 5 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 6 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 7 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 8 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 9 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 10 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 0.17 -0.05 11 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 -0.09 -0.01 -0.19 12 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 13 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 14 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 15 1 -0.30 0.06 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 -- 1476.1861 1509.2472 1523.6860 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6260 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 2 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 4 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 5 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.23 0.42 0.08 -0.07 0.12 0.03 0.04 -0.08 -0.02 8 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 9 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 10 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 -0.48 0.10 11 1 0.08 0.02 0.11 0.20 0.01 -0.44 -0.16 0.00 0.46 12 1 0.08 0.02 0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 13 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 14 1 -0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 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 -- 1731.0694 1734.3109 3021.8697 Red. masses -- 4.4524 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 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 2 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 3 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 4 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 5 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 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 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 8 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 9 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 10 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 11 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 12 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 13 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 14 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 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 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4744 3060.2692 3080.2290 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0605 6.1635 IR Inten -- 53.5900 0.0000 35.7986 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 0.01 0.00 3 6 -0.01 -0.02 0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 4 6 -0.01 -0.02 0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 10 1 0.17 -0.15 -0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 11 1 -0.04 0.38 0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 12 1 -0.04 0.38 0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 13 1 0.17 -0.15 -0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 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 -- 3135.8331 3136.9238 3155.4687 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1526 14.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 7 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 8 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 9 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 10 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 11 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 12 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 13 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 14 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 -0.16 -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 -- 3155.7263 3233.8736 3233.9010 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 7 1 0.34 0.21 -0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 8 1 0.01 -0.55 -0.03 -0.02 0.42 0.02 0.02 -0.43 -0.02 9 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 10 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 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 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 -- 110.874211352.101181373.11234 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01143 Z 0.00550 0.01141 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27738 1.33477 1.31434 Zero-point vibrational energy 374151.7 (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) 567.58 665.11 900.23 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 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 4403.04 4431.76 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 3.866 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 0.942831D-51 -51.025566 -117.490708 Total V=0 0.333342D+15 14.522890 33.440191 Vib (Bot) 0.198617D-63 -63.701983 -146.679236 Vib (Bot) 1 0.277464D+01 0.443206 1.020521 Vib (Bot) 2 0.254209D+01 0.405191 0.932986 Vib (Bot) 3 0.168264D+01 0.225991 0.520363 Vib (Bot) 4 0.896136D+00 -0.047626 -0.109664 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636247 Vib (Bot) 6 0.453636D+00 -0.343292 -0.790459 Vib (Bot) 7 0.367247D+00 -0.435042 -1.001720 Vib (V=0) 0.702221D+02 1.846474 4.251663 Vib (V=0) 1 0.331933D+01 0.521050 1.199763 Vib (V=0) 2 0.309079D+01 0.490070 1.128428 Vib (V=0) 3 0.225536D+01 0.353215 0.813308 Vib (V=0) 4 0.152619D+01 0.183608 0.422772 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161370 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162412D+06 5.210619 11.997894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014925 -0.000014002 0.000004826 2 6 -0.000021704 0.000004726 0.000027762 3 6 0.000014257 0.000017656 -0.000034898 4 6 -0.000014257 -0.000017656 0.000034898 5 6 0.000021704 -0.000004726 -0.000027762 6 6 -0.000014925 0.000014002 -0.000004826 7 1 -0.000009529 0.000008314 -0.000009652 8 1 -0.000002466 0.000006090 -0.000004872 9 1 0.000008493 -0.000000162 -0.000017358 10 1 0.000008314 0.000003823 0.000002089 11 1 -0.000000608 -0.000004239 0.000008676 12 1 0.000000608 0.000004239 -0.000008676 13 1 -0.000008314 -0.000003823 -0.000002089 14 1 -0.000008493 0.000000162 0.000017358 15 1 0.000002466 -0.000006090 0.000004872 16 1 0.000009529 -0.000008314 0.000009652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034898 RMS 0.000013408 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 0.01124 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 1.48158 Angle between quadratic step and forces= 63.52 degrees. ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66763 0.00001 0.00000 0.00010 0.00010 -5.66752 Y1 0.38392 -0.00001 0.00000 -0.00004 -0.00007 0.38385 Z1 0.28407 0.00000 0.00000 0.00015 0.00020 0.28428 X2 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y2 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z2 -0.34123 0.00003 0.00000 0.00008 0.00012 -0.34112 X3 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y3 0.40092 0.00002 0.00000 -0.00004 -0.00004 0.40087 Z3 -0.92615 -0.00003 0.00000 -0.00009 -0.00008 -0.92623 X4 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y4 -0.40092 -0.00002 0.00000 0.00004 0.00004 -0.40087 Z4 0.92615 0.00003 0.00000 0.00009 0.00008 0.92623 X5 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y5 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z5 0.34123 -0.00003 0.00000 -0.00008 -0.00012 0.34112 X6 5.66763 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y6 -0.38392 0.00001 0.00000 0.00004 0.00007 -0.38385 Z6 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28428 X7 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y7 -0.61711 0.00001 0.00000 0.00022 0.00019 -0.61692 Z7 0.69937 -0.00001 0.00000 -0.00010 -0.00003 0.69934 X8 -5.73887 0.00000 0.00000 0.00022 0.00021 -5.73866 Y8 2.43658 0.00001 0.00000 -0.00001 -0.00004 2.43654 Z8 0.39679 0.00000 0.00000 0.00001 0.00006 0.39685 X9 -3.57219 0.00001 0.00000 0.00013 0.00014 -3.57205 Y9 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z9 -0.42623 -0.00002 0.00000 -0.00033 -0.00030 -0.42653 X10 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y10 -0.10053 0.00000 0.00000 -0.00014 -0.00014 -0.10067 Z10 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X11 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y11 2.46436 0.00000 0.00000 -0.00006 -0.00007 2.46430 Z11 -0.88817 0.00001 0.00000 -0.00007 -0.00005 -0.88823 X12 1.27275 0.00000 0.00000 0.00001 0.00003 1.27279 Y12 -2.46436 0.00000 0.00000 0.00006 0.00007 -2.46430 Z12 0.88817 -0.00001 0.00000 0.00007 0.00005 0.88823 X13 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y13 0.10053 0.00000 0.00000 0.00014 0.00014 0.10067 Z13 2.85204 0.00000 0.00000 0.00001 0.00001 2.85205 X14 3.57219 -0.00001 0.00000 -0.00013 -0.00014 3.57205 Y14 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z14 0.42623 0.00002 0.00000 0.00033 0.00030 0.42653 X15 5.73887 0.00000 0.00000 -0.00022 -0.00021 5.73866 Y15 -2.43658 -0.00001 0.00000 0.00001 0.00004 -2.43654 Z15 -0.39679 0.00000 0.00000 -0.00001 -0.00006 -0.39685 X16 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y16 0.61711 -0.00001 0.00000 -0.00022 -0.00019 0.61692 Z16 -0.69937 0.00001 0.00000 0.00010 0.00003 -0.69934 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.559727D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-DYN1210-120\Freq\RB3LYP\6-31G(d)\C6H10\LX1311\26-Nov-2013\0\\ # freq b3lyp/6-31g(d) geom=connectivity\\gg\\0,1\C,-2.99917867,0.20316 417,0.15032594\C,-1.87945587,-0.44104128,-0.18057254\C,-0.56029886,0.2 1215658,-0.49009623\C,0.56029886,-0.21215658,0.49009623\C,1.87945587,0 .44104128,0.18057254\C,2.99917867,-0.20316417,-0.15032594\H,-3.9223960 8,-0.32655959,0.3700917\H,-3.03688088,1.2893821,0.2099728\H,-1.8903215 4,-1.53192845,-0.22555332\H,-0.24359613,-0.05319926,-1.50923556\H,-0.6 7351245,1.30408577,-0.47000117\H,0.67351245,-1.30408577,0.47000117\H,0 .24359613,0.05319926,1.50923556\H,1.89032154,1.53192845,0.22555332\H,3 .03688088,-1.2893821,-0.2099728\H,3.92239608,0.32655959,-0.3700917\\Ve rsion=EM64M-G09RevD.01\State=1-AG\HF=-234.6117104\RMSD=2.451e-09\RMSF= 1.341e-05\ZeroPoint=0.1425068\Thermal=0.1498532\Dipole=0.,0.,0.\Dipole Deriv=-0.1430253,0.0606054,-0.0644724,0.0215967,0.1052022,-0.0059949,- 0.0454909,0.005083,-0.2827054,0.2082692,-0.0134584,-0.0991329,0.161453 6,0.1394144,0.0173395,-0.1884148,0.0149357,-0.1379325,0.0179519,-0.009 0545,0.014301,-0.0714254,0.1189086,0.014453,0.0688852,0.0204301,0.1743 148,0.0179519,-0.0090545,0.014301,-0.0714254,0.1189085,0.014453,0.0688 852,0.02043,0.1743148,0.2082693,-0.0134584,-0.0991329,0.1614536,0.1394 144,0.0173395,-0.1884148,0.0149358,-0.1379324,-0.1430252,0.0606053,-0. 0644724,0.0215966,0.1052023,-0.0059948,-0.045491,0.005083,-0.2827054,- 0.0921685,-0.0503161,0.0511573,-0.0730051,0.0050588,0.0143313,0.073976 3,0.0057995,0.1286285,0.047731,-0.033873,0.0212201,0.0138584,-0.114248 3,-0.0127675,0.0189707,-0.0027962,0.1203586,0.0041466,0.0111646,0.0246 37,-0.0261965,-0.1416379,-0.0095116,0.0422259,-0.0043166,0.0966493,-0. 0420153,0.0136395,0.0660551,-0.0238084,0.0426122,-0.0420756,0.0420741, -0.026647,-0.1319781,-0.0008896,0.0212926,-0.0137653,-0.0024733,-0.155 31,0.0242258,-0.0122266,-0.0124885,0.0326648,-0.0008896,0.0212926,-0.0 137653,-0.0024733,-0.15531,0.0242258,-0.0122267,-0.0124884,0.0326648,- 0.0420153,0.0136395,0.0660551,-0.0238085,0.0426122,-0.0420756,0.042074 2,-0.026647,-0.1319781,0.0041465,0.0111646,0.024637,-0.0261965,-0.1416 379,-0.0095116,0.042226,-0.0043166,0.0966493,0.0477309,-0.033873,0.021 2201,0.0138585,-0.1142483,-0.0127675,0.0189708,-0.0027962,0.1203586,-0 .0921686,-0.0503161,0.0511573,-0.0730051,0.0050588,0.0143313,0.0739764 ,0.0057995,0.1286285\Polar=93.1874192,-7.7385712,58.6154472,-10.107728 ,2.6030297,38.0755955\PG=CI [X(C6H10)]\NImag=0\\0.77068418,-0.08122907 ,0.69095974,-0.18107622,0.04931022,0.15427850,-0.42838906,0.18531253,0 .10986632,0.72193270,0.18752816,-0.22407587,-0.05849965,-0.13081695,0. 67704494,0.10968465,-0.05795554,-0.07921918,-0.15461361,0.05847170,0.1 9555822,-0.02969609,-0.01034258,0.00984686,-0.17725005,-0.05073344,0.0 2762170,0.46120609,0.01209337,0.01202400,-0.00296186,-0.05554202,-0.12 134685,0.01238832,-0.00511442,0.58425669,0.01000040,0.00282935,0.00377 648,0.02872626,0.01167569,-0.08123671,-0.05108396,0.02897533,0.5128179 5,0.00020201,-0.00286574,-0.00105703,-0.03253014,0.00735489,-0.0167746 3,-0.10905635,0.01710468,-0.04162935,0.46120609,-0.00208438,-0.0016040 8,0.00093857,-0.00778254,0.00719120,-0.01163843,0.01710468,-0.09131854 ,0.01763123,-0.00511442,0.58425669,0.00328351,0.00090211,-0.00154664,0 .00006583,-0.00495828,0.00663193,-0.04162935,0.01763123,-0.11269032,-0 .05108396,0.02897533,0.51281795,-0.00008864,-0.00057336,0.00002595,-0. 00285455,0.00131890,-0.00240211,-0.03253014,-0.00778254,0.00006583,-0. 17725005,-0.05554202,0.02872626,0.72193270,0.00091316,0.00094005,-0.00 020082,0.00131890,-0.00214427,0.00265800,0.00735489,0.00719120,-0.0049 5828,-0.05073344,-0.12134685,0.01167569,-0.13081695,0.67704494,-0.0010 4425,-0.00073410,0.00055653,-0.00240211,0.00265800,-0.00284095,-0.0167 7463,-0.01163843,0.00663193,0.02762170,0.01238832,-0.08123671,-0.15461 361,0.05847170,0.19555822,-0.00029851,-0.00028420,0.00000117,-0.000088 64,0.00091316,-0.00104425,0.00020201,-0.00208438,0.00328351,-0.0296960 9,0.01209337,0.01000040,-0.42838906,0.18752816,0.10968465,0.77068418,- 0.00028420,-0.00028248,0.00004719,-0.00057336,0.00094005,-0.00073410,- 0.00286574,-0.00160408,0.00090211,-0.01034258,0.01202400,0.00282935,0. 18531253,-0.22407587,-0.05795554,-0.08122907,0.69095974,0.00000117,0.0 0004719,0.00008494,0.00002595,-0.00020082,0.00055653,-0.00105703,0.000 93857,-0.00154664,0.00984686,-0.00296186,0.00377648,0.10986632,-0.0584 9965,-0.07921918,-0.18107622,0.04931022,0.15427850,-0.25662352,-0.1182 0436,0.05365255,-0.01956731,-0.01592495,0.00503248,0.00000505,0.003554 57,0.00399689,0.00013469,-0.00015177,0.00038210,-0.00004140,0.00014600 ,-0.00018482,-0.00004224,-0.00006124,-0.00004511,0.27319044,-0.1222809 2,-0.13031590,0.02781099,0.01636036,0.01106514,-0.00386782,0.00131679, -0.00155621,-0.00102898,0.00014134,0.00042316,-0.00008089,0.00006153,- 0.00010125,0.00010749,0.00002999,0.00003010,0.00000186,0.12837185,0.12 863211,0.05330425,0.02678411,-0.04627046,0.00702407,0.00444453,0.00105 301,0.00323549,-0.00157321,0.01319080,0.00225127,0.00116816,-0.0011222 1,0.00031536,-0.00058732,0.00059237,0.00021107,0.00017640,-0.00010925, -0.06019409,-0.02904869,0.03790978,-0.05762788,0.00280114,0.00627246,0 .00305813,0.02824434,0.00190478,0.00128558,0.00205315,-0.00252228,-0.0 0034800,-0.00010351,0.00008012,-0.00007371,0.00003851,-0.00004982,-0.0 0000792,-0.00002007,0.00000474,0.00362197,-0.02451680,-0.00160414,0.05 283200,0.00628770,-0.33444437,-0.01550604,-0.00070147,-0.01440955,-0.0 0059140,-0.00170619,0.00095391,0.00087092,0.00012535,0.00028326,-0.000 10616,0.00004925,-0.00005178,0.00008472,0.00001885,0.00001220,0.000001 49,0.00217594,-0.01042817,-0.00110476,-0.00951404,0.35680945,0.0062220 2,-0.01433206,-0.03692411,0.00071193,-0.00831170,0.00464233,-0.0025306 8,-0.00028645,-0.00772615,-0.00085807,-0.00023500,0.00059626,-0.000189 34,0.00029339,-0.00026586,-0.00007526,-0.00006098,0.00002802,-0.000394 67,0.00589343,0.00213559,-0.00830159,0.01778270,0.02648962,0.00264596, 0.02985991,0.00218067,-0.05664797,-0.00673184,0.00388210,0.00114324,-0 .02781731,-0.00160160,0.00197350,-0.00079780,0.00058447,-0.00009908,0. 00014649,0.00006646,0.00000775,0.00006912,-0.00001472,0.00053463,-0.00 003094,-0.00222674,-0.00301852,0.00243537,0.00416653,0.05775374,-0.001 59859,-0.01433901,-0.00052960,-0.00303905,-0.32321872,-0.01216053,0.00 151090,-0.01253757,-0.00085881,0.00061861,0.00002259,0.00029419,-0.000 19521,0.00046690,-0.00017829,-0.00006989,-0.00005802,0.00000581,0.0003 4192,0.00136761,0.00035550,0.00226732,0.00018189,-0.00115901,0.0034921 2,0.34708975,0.00088099,-0.00911201,0.00496140,0.00395970,-0.01099681, -0.04234246,0.00028087,0.00731899,0.00253989,0.00052391,-0.00014941,0. 00024908,0.00005413,-0.00005484,-0.00003798,0.00002940,0.00002349,-0.0 0001952,-0.00220680,0.00044771,-0.00713129,0.00421994,-0.00117415,0.01 102711,-0.00834789,0.01345049,0.02897347,-0.00199436,-0.00344919,0.000 37525,-0.01310960,0.00908174,0.02849146,-0.06547904,0.01802393,0.07135 799,0.00458538,-0.00604883,-0.02469957,0.00218877,-0.00047774,-0.00080 332,-0.00000571,0.00037703,0.00049427,-0.00149852,0.00034686,-0.002230 58,0.00039112,-0.00008577,0.00127378,0.00085162,-0.00025160,-0.0009623 3,0.07820323,-0.00123884,-0.00068446,0.00011795,-0.00391304,0.00504239 ,0.01474910,0.01595480,-0.06926828,-0.05820552,-0.00108968,0.00233549, 0.01018620,-0.00041558,-0.00005417,-0.00039355,-0.00011298,0.00000332, -0.00000826,-0.00036559,0.00040568,-0.00064074,-0.00017251,0.00023322, -0.00003503,0.00072803,0.00045065,-0.00036636,-0.01951621,0.06822273,- 0.00003427,0.00158836,0.00001222,0.00397346,-0.00172739,-0.00401611,0. 06799450,-0.05958259,-0.26110664,0.00316940,-0.00562152,-0.02277675,0. 00201729,0.00016827,0.00062787,-0.00065140,0.00010923,0.00075548,0.000 21282,-0.00016829,0.00013705,-0.00013683,0.00004124,-0.00017271,0.0003 3052,0.00036576,0.00040583,-0.07319021,0.06353853,0.28720112,0.0014971 8,-0.00112866,-0.00062421,0.00197568,-0.03167697,-0.00118850,-0.052227 49,0.02817021,0.00210499,-0.00394838,0.02444267,0.00095421,0.00149622, 0.00158967,0.00037744,-0.00026316,-0.00026125,0.00009707,0.00035635,0. 00025007,-0.00013431,-0.00013362,0.00103075,0.00015178,-0.00474497,-0. 00248368,0.00171203,-0.00128272,0.00944940,-0.00008301,0.06011413,0.00 173311,0.00142478,-0.00042448,0.00078589,-0.01651945,-0.00091512,0.025 89612,-0.30108081,-0.00841376,0.00182856,-0.00877794,0.00028740,-0.000 90925,0.00017128,-0.00002457,0.00029452,0.00041001,-0.00010338,0.00007 747,0.00050704,0.00002331,-0.00090014,0.00084180,0.00032378,-0.0023840 7,0.00001236,0.00076624,0.00076003,-0.00776963,-0.00072149,-0.02856147 ,0.32873717,-0.00060165,0.00047640,-0.00037261,-0.00058565,0.00748585, -0.00013292,0.00252514,-0.00904276,-0.05155354,-0.00351541,0.02267064, -0.00004344,0.00105042,0.00013938,0.00042992,-0.00013442,-0.00005218,0 .00000819,-0.00017489,-0.00006743,-0.00014477,0.00009067,-0.00024844,0 .00018016,0.00134422,0.00076724,0.00137046,0.00276596,-0.03070185,0.00 017266,0.00005241,0.00751701,0.05138228,-0.00026316,-0.00026125,0.0000 9707,0.00149622,0.00158967,0.00037744,-0.00394838,0.02444267,0.0009542 1,-0.05222749,0.02817021,0.00210499,0.00197568,-0.03167697,-0.00118850 ,0.00149718,-0.00112866,-0.00062421,-0.00006765,-0.00006271,0.00001084 ,0.00008841,-0.00017913,-0.00011532,-0.00043317,-0.00072805,-0.0000587 5,0.00093298,-0.00076948,0.00037503,-0.00335980,0.00091863,-0.00363170 ,0.06011413,0.00029452,0.00041001,-0.00010338,-0.00090925,0.00017128,- 0.00002457,0.00182856,-0.00877794,0.00028740,0.02589612,-0.30108081,-0 .00841376,0.00078589,-0.01651945,-0.00091512,0.00173311,0.00142478,-0. 00042448,0.00004318,0.00000516,-0.00009775,-0.00014506,0.00003763,0.00 015340,0.00075456,0.00049331,-0.00005583,-0.00019207,0.00061953,0.0002 9192,0.00091863,0.00088776,0.00139332,-0.02856147,0.32873717,-0.000134 42,-0.00005218,0.00000819,0.00105042,0.00013938,0.00042992,-0.00351541 ,0.02267064,-0.00004344,0.00252514,-0.00904276,-0.05155354,-0.00058565 ,0.00748585,-0.00013292,-0.00060165,0.00047640,-0.00037261,-0.00001830 ,-0.00004327,-0.00000226,0.00005093,-0.00007256,-0.00008583,-0.0002244 2,-0.00035541,0.00014822,0.00100670,0.00013405,0.00088523,-0.00363170, 0.00139332,-0.00224174,0.00005241,0.00751701,0.05138228,-0.00000571,0. 00037703,0.00049427,0.00218877,-0.00047774,-0.00080332,0.00458538,-0.0 0604883,-0.02469957,-0.06547904,0.01802393,0.07135799,-0.01310960,0.00 908174,0.02849146,-0.00199436,-0.00344919,0.00037525,-0.00000173,0.000 00666,-0.00002208,-0.00003885,0.00004349,-0.00008054,-0.00007465,-0.00 005159,-0.00007306,-0.00366793,0.00143325,-0.00370370,0.00093298,-0.00 019207,0.00100670,-0.00128272,0.00076003,0.00276596,0.07820323,-0.0001 1298,0.00000332,-0.00000826,-0.00041558,-0.00005417,-0.00039355,-0.001 08968,0.00233549,0.01018620,0.01595480,-0.06926828,-0.05820552,-0.0039 1304,0.00504239,0.01474910,-0.00123884,-0.00068446,0.00011795,-0.00000 190,-0.00004426,0.00008487,0.00000297,-0.00004418,-0.00002951,0.000027 34,-0.00004189,-0.00009288,0.00143325,0.00059388,0.00166300,-0.0007694 8,0.00061953,0.00013405,0.00944940,-0.00776963,-0.03070185,-0.01951621 ,0.06822273,-0.00065140,0.00010923,0.00075548,0.00201729,0.00016827,0. 00062787,0.00316940,-0.00562152,-0.02277675,0.06799450,-0.05958259,-0. 26110664,0.00397346,-0.00172739,-0.00401611,-0.00003427,0.00158836,0.0 0001222,-0.00012035,0.00006238,-0.00017785,-0.00001711,0.00004459,0.00 002682,-0.00013614,-0.00005198,-0.00012262,-0.00370370,0.00166300,-0.0 0185157,0.00037503,0.00029192,0.00088523,-0.00008301,-0.00072149,0.000 17266,-0.07319021,0.06353853,0.28720112,0.00000775,0.00006912,-0.00001 472,-0.00009908,0.00014649,0.00006646,0.00197350,-0.00079780,0.0005844 7,0.00114324,-0.02781731,-0.00160160,-0.05664797,-0.00673184,0.0038821 0,0.00264596,0.02985991,0.00218067,0.00001404,0.00000433,0.00000861,-0 .00003713,0.00002021,0.00002781,0.00013101,0.00022448,-0.00003987,-0.0 0007465,0.00002734,-0.00013614,-0.00043317,0.00075456,-0.00022442,-0.0 0474497,-0.00238407,0.00134422,0.00085162,0.00072803,0.00033052,0.0577 5374,-0.00006989,-0.00005802,0.00000581,-0.00019521,0.00046690,-0.0001 7829,0.00061861,0.00002259,0.00029419,0.00151090,-0.01253757,-0.000858 81,-0.00303905,-0.32321872,-0.01216053,-0.00159859,-0.01433901,-0.0005 2960,-0.00000817,0.00001438,0.00005452,-0.00002954,0.00001956,-0.00000 825,0.00022448,0.00007622,0.00000837,-0.00005159,-0.00004189,-0.000051 98,-0.00072805,0.00049331,-0.00035541,-0.00248368,0.00001236,0.0007672 4,-0.00025160,0.00045065,0.00036576,0.00349212,0.34708975,0.00002940,0 .00002349,-0.00001952,0.00005413,-0.00005484,-0.00003798,0.00052391,-0 .00014941,0.00024908,0.00028087,0.00731899,0.00253989,0.00395970,-0.01 099681,-0.04234246,0.00088099,-0.00911201,0.00496140,0.00002459,-0.000 00362,0.00000069,0.00000315,-0.00000939,0.00000481,-0.00003987,0.00000 837,-0.00002709,-0.00007306,-0.00009288,-0.00012262,-0.00005875,-0.000 05583,0.00014822,0.00171203,0.00076624,0.00137046,-0.00096233,-0.00036 636,0.00040583,-0.00834789,0.01345049,0.02897347,-0.00000792,-0.000020 07,0.00000474,-0.00007371,0.00003851,-0.00004982,-0.00034800,-0.000103 51,0.00008012,0.00128558,0.00205315,-0.00252228,0.00305813,0.02824434, 0.00190478,-0.05762788,0.00280114,0.00627246,0.00000278,0.00000075,0.0 0001167,0.00000562,-0.00000653,-0.00000668,-0.00003713,-0.00002954,0.0 0000315,-0.00003885,0.00000297,-0.00001711,0.00008841,-0.00014506,0.00 005093,-0.00013362,-0.00090014,0.00009067,0.00039112,-0.00017251,-0.00 013683,-0.00301852,0.00226732,0.00421994,0.05283200,0.00001885,0.00001 220,0.00000149,0.00004925,-0.00005178,0.00008472,0.00012535,0.00028326 ,-0.00010616,-0.00170619,0.00095391,0.00087092,-0.00070147,-0.01440955 ,-0.00059140,0.00628770,-0.33444437,-0.01550604,0.00000622,0.00000076, -0.00001678,-0.00000653,0.00000437,0.00000401,0.00002021,0.00001956,-0 .00000939,0.00004349,-0.00004418,0.00004459,-0.00017913,0.00003763,-0. 00007256,0.00103075,0.00084180,-0.00024844,-0.00008577,0.00023322,0.00 004124,0.00243537,0.00018189,-0.00117415,-0.00951404,0.35680945,-0.000 07526,-0.00006098,0.00002802,-0.00018934,0.00029339,-0.00026586,-0.000 85807,-0.00023500,0.00059626,-0.00253068,-0.00028645,-0.00772615,0.000 71193,-0.00831170,0.00464233,0.00622202,-0.01433206,-0.03692411,-0.000 00171,0.00000727,0.00006547,-0.00000668,0.00000401,-0.00002154,0.00002 781,-0.00000825,0.00000481,-0.00008054,-0.00002951,0.00002682,-0.00011 532,0.00015340,-0.00008583,0.00015178,0.00032378,0.00018016,0.00127378 ,-0.00003503,-0.00017271,0.00416653,-0.00115901,0.01102711,-0.00830159 ,0.01778270,0.02648962,-0.00004224,-0.00006124,-0.00004511,-0.00004140 ,0.00014600,-0.00018482,0.00013469,-0.00015177,0.00038210,0.00000505,0 .00355457,0.00399689,-0.01956731,-0.01592495,0.00503248,-0.25662352,-0 .11820436,0.05365255,-0.00001760,0.00000084,0.00003932,0.00000278,0.00 000622,-0.00000171,0.00001404,-0.00000817,0.00002459,-0.00000173,-0.00 000190,-0.00012035,-0.00006765,0.00004318,-0.00001830,0.00035635,0.000 07747,-0.00017489,-0.00149852,-0.00036559,0.00021282,0.00053463,0.0003 4192,-0.00220680,0.00362197,0.00217594,-0.00039467,0.27319044,0.000029 99,0.00003010,0.00000186,0.00006153,-0.00010125,0.00010749,0.00014134, 0.00042316,-0.00008089,0.00131679,-0.00155621,-0.00102898,0.01636036,0 .01106514,-0.00386782,-0.12228092,-0.13031590,0.02781099,0.00000084,-0 .00000535,-0.00002215,0.00000075,0.00000076,0.00000727,0.00000433,0.00 001438,-0.00000362,0.00000666,-0.00004426,0.00006238,-0.00006271,0.000 00516,-0.00004327,0.00025007,0.00050704,-0.00006743,0.00034686,0.00040 568,-0.00016829,-0.00003094,0.00136761,0.00044771,-0.02451680,-0.01042 817,0.00589343,0.12837185,0.12863211,0.00021107,0.00017640,-0.00010925 ,0.00031536,-0.00058732,0.00059237,0.00225127,0.00116816,-0.00112221,0 .00323549,-0.00157321,0.01319080,0.00702407,0.00444453,0.00105301,0.05 330425,0.02678411,-0.04627046,0.00003932,-0.00002215,-0.00012668,0.000 01167,-0.00001678,0.00006547,0.00000861,0.00005452,0.00000069,-0.00002 208,0.00008487,-0.00017785,0.00001084,-0.00009775,-0.00000226,-0.00013 431,0.00002331,-0.00014477,-0.00223058,-0.00064074,0.00013705,-0.00222 674,0.00035550,-0.00713129,-0.00160414,-0.00110476,0.00213559,-0.06019 409,-0.02904869,0.03790978\\-0.00001493,0.00001400,-0.00000483,0.00002 170,-0.00000473,-0.00002776,-0.00001426,-0.00001766,0.00003490,0.00001 426,0.00001766,-0.00003490,-0.00002170,0.00000473,0.00002776,0.0000149 3,-0.00001400,0.00000483,0.00000953,-0.00000831,0.00000965,0.00000247, -0.00000609,0.00000487,-0.00000849,0.00000016,0.00001736,-0.00000831,- 0.00000382,-0.00000209,0.00000061,0.00000424,-0.00000868,-0.00000061,- 0.00000424,0.00000868,0.00000831,0.00000382,0.00000209,0.00000849,-0.0 0000016,-0.00001736,-0.00000247,0.00000609,-0.00000487,-0.00000953,0.0 0000831,-0.00000965\\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 3 minutes 26.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:53:16 2013.