Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 09-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_hexadiene_structure3_opt2_freq.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------- hexadiene structure 3 postopt2 frequency analysis ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99917 0.20317 0.15032 C 1.87946 -0.44105 -0.18056 C 0.5603 0.21214 -0.4901 C -0.5603 -0.21214 0.4901 C -1.87946 0.44105 0.18057 C -2.99917 -0.20317 -0.15032 H 3.03687 1.28939 0.20995 H 3.9224 -0.32654 0.3701 H 1.89033 -1.53194 -0.22553 H 0.2436 -0.05325 -1.50924 H 0.67351 1.30407 -0.47005 H -0.67351 -1.30407 0.47005 H -0.2436 0.05325 1.50924 H -1.89033 1.53194 0.22553 H -3.92239 0.32654 -0.37011 H -3.03687 -1.28939 -0.20996 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 2.999175 0.203173 0.150323 2 6 0 1.879458 -0.441048 -0.180564 3 6 0 0.560298 0.212136 -0.490104 4 6 0 -0.560299 -0.212140 0.490105 5 6 0 -1.879458 0.441049 0.180568 6 6 0 -2.999175 -0.203169 -0.150325 7 1 0 3.036868 1.289392 0.209947 8 1 0 3.922398 -0.326538 0.370097 9 1 0 1.890333 -1.531936 -0.225525 10 1 0 0.243596 -0.053252 -1.509236 11 1 0 0.673512 1.304066 -0.470047 12 1 0 -0.673515 -1.304070 0.470046 13 1 0 -0.243596 0.053247 1.509236 14 1 0 -1.890329 1.531936 0.225528 15 1 0 -3.922394 0.326544 -0.370106 16 1 0 -3.036869 -1.289388 -0.209956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521577 1.504210 0.000000 4 C 3.599693 2.540592 1.548081 0.000000 5 C 4.884522 3.877880 2.540592 1.504210 0.000000 6 C 6.019610 4.884522 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789974 3.908030 4.989069 8 H 1.086846 2.118949 3.511955 4.485761 5.855479 9 H 2.093178 1.091868 2.209249 2.873949 4.274213 10 H 3.226934 2.142848 1.099709 2.160753 2.758102 11 H 2.646797 2.140918 1.097967 2.177857 2.772319 12 H 3.982795 2.772322 2.177858 1.097967 2.140919 13 H 3.519188 2.758099 2.160753 1.099709 2.142847 14 H 5.067398 4.274210 2.873947 2.209250 1.091868 15 H 6.942203 5.855477 4.485757 3.511955 2.118948 16 H 6.228272 4.989070 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228270 0.000000 8 H 6.942206 1.849606 0.000000 9 H 5.067402 3.076373 2.436604 0.000000 10 H 3.519187 3.544101 4.140067 2.558547 0.000000 11 H 3.982790 2.459280 3.730948 3.095699 1.762684 12 H 2.646797 4.534384 4.699784 2.666282 2.514596 13 H 3.226934 3.738670 4.335594 3.174249 3.059390 14 H 2.093178 4.933188 6.104312 4.887143 3.174250 15 H 1.086846 7.049459 7.906654 6.104314 4.335589 16 H 1.088507 6.611862 7.049464 4.933193 3.738665 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666277 3.095700 2.558546 0.000000 15 H 4.699776 3.730948 4.140069 2.436604 0.000000 16 H 4.534378 2.459281 3.544103 3.076373 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 2.999175 0.203173 0.150323 2 6 0 1.879458 -0.441048 -0.180564 3 6 0 0.560298 0.212136 -0.490104 4 6 0 -0.560299 -0.212140 0.490105 5 6 0 -1.879458 0.441049 0.180568 6 6 0 -2.999175 -0.203169 -0.150325 7 1 0 3.036868 1.289392 0.209947 8 1 0 3.922398 -0.326538 0.370097 9 1 0 1.890333 -1.531936 -0.225525 10 1 0 0.243596 -0.053252 -1.509236 11 1 0 0.673512 1.304066 -0.470047 12 1 0 -0.673515 -1.304070 0.470046 13 1 0 -0.243596 0.053247 1.509236 14 1 0 -1.890329 1.531936 0.225528 15 1 0 -3.922394 0.326544 -0.370106 16 1 0 -3.036869 -1.289388 -0.209956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772757 1.3347689 1.3143450 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 211.4859307759 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) = -234.611710349 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 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-14 1.33D-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 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770392 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054532 0.351929 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351929 5.054532 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770392 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.368717 -0.035268 -0.012413 0.000191 -0.000008 0.000000 8 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 9 H -0.047489 0.367101 -0.056899 -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 -0.056899 0.367101 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 7 8 9 10 11 12 1 C 0.368717 0.365379 -0.047489 0.000816 -0.006775 0.000082 2 C -0.035268 -0.024702 0.367101 -0.032391 -0.037947 -0.002065 3 C -0.012413 0.004904 -0.056899 0.363104 0.367802 -0.038447 4 C 0.000191 -0.000103 -0.002107 -0.044004 -0.038447 0.367802 5 C -0.000008 0.000002 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.574892 -0.043773 0.006120 0.000154 0.007093 0.000020 8 H -0.043773 0.568439 -0.008201 -0.000207 0.000054 0.000005 9 H 0.006120 -0.008201 0.610143 -0.001951 0.005400 0.004042 10 H 0.000154 -0.000207 -0.001951 0.596271 -0.035495 -0.004591 11 H 0.007093 0.000054 0.005400 -0.035495 0.597703 0.005350 12 H 0.000020 0.000005 0.004042 -0.004591 0.005350 0.597703 13 H 0.000066 -0.000051 -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 -0.000051 0.000005 0.000054 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 0.000002 -0.000008 3 C -0.044004 -0.002107 -0.000103 0.000191 4 C 0.363104 -0.056899 0.004904 -0.012413 5 C -0.032391 0.367101 -0.024702 -0.035268 6 C 0.000816 -0.047489 0.365379 0.368717 7 H 0.000066 0.000000 0.000000 0.000000 8 H -0.000051 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 -0.000051 0.000066 11 H -0.004591 0.004042 0.000005 0.000020 12 H -0.035495 0.005400 0.000054 0.007093 13 H 0.596271 -0.001951 -0.000207 0.000154 14 H -0.001951 0.610143 -0.008201 0.006120 15 H -0.000207 -0.008201 0.568439 -0.043773 16 H 0.000154 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301882 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.149993 11 H 0.137768 12 H 0.137768 13 H 0.149993 14 H 0.123972 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 -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106842 2 C 0.069916 3 C 0.103726 4 C 0.103726 5 C 0.069916 6 C -0.106843 7 H 0.017947 8 H 0.013840 9 H -0.013614 10 H -0.043794 11 H -0.041179 12 H -0.041179 13 H -0.043794 14 H -0.013614 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 -0.075056 2 C 0.056302 3 C 0.018754 4 C 0.018753 5 C 0.056303 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): = 926.2721 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= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 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= -1038.5344 YYYY= -100.4546 ZZZZ= -83.7477 XXXY= -8.2916 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9521 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4083 XXYZ= 0.2013 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859307759D+02 E-N=-9.649384400042D+02 KE= 2.322230938009D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.329 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 --- -9.4882 -0.0005 0.0001 0.0003 3.7453 13.0112 Low frequencies --- 74.2851 80.9996 121.4163 Diagonal vibrational polarizability: 1.5823597 0.9491740 3.7883645 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 -- 74.2851 80.9996 121.4097 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 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 8 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 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 -0.07 -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 -- 220.6682 348.8478 394.4866 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 0.01 -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 0.17 -0.03 -0.27 0.11 -0.01 0.28 -0.38 0.06 0.01 8 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 0.08 0.30 -0.12 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 -0.08 -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 -- 462.2715 625.6956 669.5183 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0041 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 0.33 -0.04 0.18 -0.06 -0.03 0.31 -0.14 -0.02 0.28 8 1 0.00 -0.26 -0.11 0.05 -0.05 -0.49 0.13 0.05 -0.47 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 0.00 -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 -- 788.3933 938.1542 938.4376 Red. masses -- 1.2171 1.9926 1.3477 Frc consts -- 0.4457 1.0333 0.6993 IR Inten -- 4.0245 12.7373 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 0.10 0.01 0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 8 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 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 0.00 -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 -- 939.9575 941.3944 1002.1998 Red. masses -- 1.4280 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9246 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 0.02 0.02 -0.47 0.38 0.03 -0.06 -0.02 0.00 0.24 8 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 0.14 0.08 -0.15 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 0.23 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 -- 1033.8656 1035.8371 1042.5850 Red. masses -- 2.4999 1.0877 1.3195 Frc consts -- 1.5743 0.6876 0.8450 IR Inten -- 0.0000 19.7093 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 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 8 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 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 -0.03 -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 -- 1068.1482 1203.2391 1250.6550 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 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 -0.29 -0.04 0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 8 1 0.13 0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 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 0.13 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 -- 1289.2015 1323.3433 1338.6740 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 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 0.07 0.02 0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 8 1 -0.06 -0.08 -0.07 -0.04 -0.06 -0.01 0.03 0.02 0.01 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 -0.06 -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 -- 1342.6146 1384.5534 1473.7678 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 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 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 8 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 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 -0.03 -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 -- 1476.1861 1509.2479 1523.6872 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5105 0.0000 5.6261 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 0.41 -0.03 0.11 0.12 -0.01 0.02 -0.08 0.01 -0.01 8 1 0.23 0.42 0.08 0.07 0.12 0.03 -0.04 -0.08 -0.02 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 0.23 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 -- 1731.0696 1734.3111 3021.8667 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1305 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 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 8 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 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 -0.02 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 -- 3031.4715 3060.2651 3080.2252 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5906 0.0000 35.8003 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 -- 3135.8351 3136.9256 3155.4696 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1512 14.7129 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 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 8 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 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 -0.14 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 -- 3155.7272 3233.8744 3233.9017 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0024 45.4720 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 -0.01 -0.55 -0.03 -0.02 -0.43 -0.02 -0.02 -0.42 -0.02 8 1 -0.34 0.21 -0.08 0.48 -0.27 0.11 0.47 -0.27 0.11 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 0.34 -0.21 0.08 -0.47 0.27 -0.11 0.48 -0.27 0.11 16 1 0.01 0.55 0.03 0.02 0.42 0.02 -0.02 -0.43 -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 -- 110.874891352.100141373.11074 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01145 Z -0.00550 0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27728 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: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.10 900.24 963.29 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 4403.03 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 0.942881D-51 -51.025543 -117.490655 Total V=0 0.333356D+15 14.522908 33.440232 Vib (Bot) 0.198628D-63 -63.701961 -146.679185 Vib (Bot) 1 0.277471D+01 0.443217 1.020546 Vib (Bot) 2 0.254213D+01 0.405198 0.933002 Vib (Bot) 3 0.168265D+01 0.225995 0.520372 Vib (Bot) 4 0.896134D+00 -0.047627 -0.109665 Vib (Bot) 5 0.529278D+00 -0.276316 -0.636242 Vib (Bot) 6 0.453634D+00 -0.343294 -0.790464 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001718 Vib (V=0) 0.702249D+02 1.846491 4.251702 Vib (V=0) 1 0.331940D+01 0.521059 1.199784 Vib (V=0) 2 0.309083D+01 0.490076 1.128441 Vib (V=0) 3 0.225537D+01 0.353218 0.813314 Vib (V=0) 4 0.152619D+01 0.183607 0.422771 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070081 0.161368 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 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014649 -0.000014002 0.000004624 2 6 0.000021405 0.000004898 0.000027823 3 6 -0.000013982 0.000018696 -0.000035447 4 6 0.000013806 -0.000018544 0.000035826 5 6 -0.000021199 -0.000004971 -0.000028548 6 6 0.000014701 0.000014030 -0.000005129 7 1 0.000002420 0.000006125 -0.000004806 8 1 0.000009522 0.000008226 -0.000009504 9 1 -0.000008616 -0.000000278 -0.000017213 10 1 -0.000008636 0.000003698 0.000002517 11 1 0.000000578 -0.000004369 0.000008770 12 1 -0.000000604 0.000004415 -0.000008778 13 1 0.000008811 -0.000003764 -0.000002437 14 1 0.000008575 0.000000232 0.000017485 15 1 -0.000009649 -0.000008239 0.000009791 16 1 -0.000002485 -0.000006154 0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035826 RMS 0.000013550 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 --- 0.13024 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 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 61.84 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66762 -0.00001 0.00000 -0.00009 -0.00010 5.66752 Y1 0.38394 -0.00001 0.00000 -0.00005 -0.00007 0.38387 Z1 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X2 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y2 -0.83346 0.00000 0.00000 -0.00008 -0.00009 -0.83355 Z2 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34109 X3 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y3 0.40088 0.00002 0.00000 -0.00002 -0.00003 0.40085 Z3 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X4 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y4 -0.40089 -0.00002 0.00000 0.00003 0.00004 -0.40085 Z4 0.92616 0.00004 0.00000 0.00009 0.00007 0.92624 X5 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y5 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z5 0.34122 -0.00003 0.00000 -0.00010 -0.00013 0.34109 X6 -5.66762 0.00001 0.00000 0.00009 0.00010 -5.66752 Y6 -0.38393 0.00001 0.00000 0.00004 0.00006 -0.38387 Z6 -0.28407 -0.00001 0.00000 -0.00014 -0.00020 -0.28427 X7 5.73885 0.00000 0.00000 -0.00020 -0.00019 5.73866 Y7 2.43660 0.00001 0.00000 -0.00001 -0.00004 2.43656 Z7 0.39674 0.00000 0.00000 -0.00001 0.00004 0.39679 X8 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y8 -0.61707 0.00001 0.00000 0.00021 0.00018 -0.61689 Z8 0.69938 -0.00001 0.00000 -0.00009 -0.00002 0.69936 X9 3.57221 -0.00001 0.00000 -0.00015 -0.00016 3.57206 Y9 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z9 -0.42618 -0.00002 0.00000 -0.00031 -0.00027 -0.42645 X10 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y10 -0.10063 0.00000 0.00000 -0.00011 -0.00011 -0.10075 Z10 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X11 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y11 2.46433 0.00000 0.00000 -0.00005 -0.00005 2.46427 Z11 -0.88826 0.00001 0.00000 -0.00005 -0.00003 -0.88829 X12 -1.27276 0.00000 0.00000 -0.00001 -0.00002 -1.27278 Y12 -2.46434 0.00000 0.00000 0.00006 0.00006 -2.46427 Z12 0.88826 -0.00001 0.00000 0.00005 0.00003 0.88829 X13 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y13 0.10062 0.00000 0.00000 0.00012 0.00012 0.10075 Z13 2.85204 0.00000 0.00000 0.00001 0.00000 2.85204 X14 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57206 Y14 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z14 0.42619 0.00002 0.00000 0.00030 0.00027 0.42645 X15 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y15 0.61708 -0.00001 0.00000 -0.00022 -0.00019 0.61689 Z15 -0.69940 0.00001 0.00000 0.00011 0.00003 -0.69936 X16 -5.73885 0.00000 0.00000 0.00020 0.00019 -5.73866 Y16 -2.43659 -0.00001 0.00000 0.00001 0.00003 -2.43656 Z16 -0.39676 0.00001 0.00000 0.00002 -0.00003 -0.39679 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.587153D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-09|Freq|RB3LYP|6-31G(d)|C6H10|NM607|09-Dec-2009|0|| # freq b3lyp/6-31g(d) geom=connectivity||hexadiene structure 3 postopt 2 frequency analysis||0,1|C,2.99917493,0.20317276,0.150323|C,1.8794578 7,-0.44104846,-0.18056373|C,0.56029783,0.2121363,-0.490104|C,-0.560298 65,-0.21213997,0.49010457|C,-1.87945764,0.44104851,0.18056754|C,-2.999 17487,-0.20316938,-0.1503248|H,3.03686833,1.2893922,0.20994703|H,3.922 3976,-0.32653817,0.37009724|H,1.89033268,-1.53193612,-0.22552502|H,0.2 4359597,-0.05325228,-1.50923554|H,0.67351227,1.30406647,-0.47004723|H, -0.67351498,-1.30406995,0.47004632|H,-0.24359615,0.05324686,1.50923623 |H,-1.89032911,1.5319363,0.2255275|H,-3.92239411,0.32654449,-0.3701061 |H,-3.03686936,-1.28938836,-0.20995591||Version=IA32W-G09RevA.02|State =1-A|HF=-234.6117103|RMSD=2.480e-009|RMSF=1.355e-005|ZeroPoint=0.14250 68|Thermal=0.1498532|Dipole=0.0000017,0.,-0.000004|DipoleDeriv=-0.1430 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pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 15 minutes 15.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 15:42:08 2009.