Entering Link 1 = C:\G09W\l1.exe PID= 3836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\HEXADIENE_ANTI2_FREQ_631GD.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; -------------------- FREQ_anti2_631gd_maw -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.5603 -0.21215 0.4901 H 0.2436 0.05323 1.50924 H 0.67351 -1.30408 0.47003 C -0.5603 0.21215 -0.4901 H -0.2436 -0.05323 -1.50924 H -0.67351 1.30408 -0.47003 C 1.87946 0.44104 0.18057 C 2.99918 -0.20317 -0.15033 H 1.89033 1.53193 0.22554 H 3.92239 0.32655 -0.3701 H 3.03688 -1.28939 -0.20996 C -1.87946 -0.44104 -0.18057 C -2.99918 0.20317 0.15033 H -1.89033 -1.53193 -0.22554 H -3.92239 -0.32655 0.3701 H -3.03688 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 0.560299 -0.212146 0.490101 2 1 0 0.243597 0.053226 1.509236 3 1 0 0.673512 -1.304077 0.470026 4 6 0 -0.560299 0.212146 -0.490101 5 1 0 -0.243597 -0.053226 -1.509236 6 1 0 -0.673512 1.304077 -0.470026 7 6 0 1.879456 0.441044 0.180569 8 6 0 2.999176 -0.203168 -0.150325 9 1 0 1.890328 1.531932 0.225539 10 1 0 3.922394 0.326552 -0.370097 11 1 0 3.036875 -1.289386 -0.209963 12 6 0 -1.879456 -0.441044 -0.180569 13 6 0 -2.999176 0.203168 0.150325 14 1 0 -1.890328 -1.531932 -0.225539 15 1 0 -3.922394 -0.326552 0.370097 16 1 0 -3.036875 1.289386 0.209963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099708 0.000000 3 H 1.097968 1.762684 0.000000 4 C 1.548083 2.160753 2.177858 0.000000 5 H 2.160753 3.059389 2.514596 1.099708 0.000000 6 H 2.177858 2.514596 3.082311 1.097968 1.762684 7 C 1.504208 2.142847 2.140919 2.540590 2.758097 8 C 2.521576 3.226933 2.646800 3.599694 3.519190 9 H 2.209248 2.558549 3.095701 2.873943 3.174241 10 H 3.511954 4.140066 3.730951 4.485758 4.335591 11 H 2.789976 3.544101 2.459286 3.908035 3.738676 12 C 2.540590 2.758097 2.772318 1.504208 2.142847 13 C 3.599694 3.519190 3.982792 2.521576 3.226933 14 H 2.873943 3.174241 2.666272 2.209248 2.558549 15 H 4.485758 4.335591 4.699776 3.511954 4.140066 16 H 3.908035 3.738676 4.534386 2.789976 3.544101 6 7 8 9 10 6 H 0.000000 7 C 2.772318 0.000000 8 C 3.982792 1.333519 0.000000 9 H 2.666272 1.091869 2.093177 0.000000 10 H 4.699776 2.118947 1.086846 2.436599 0.000000 11 H 4.534386 2.118141 1.088507 3.076372 1.849606 12 C 2.140919 3.877876 4.884521 4.274205 5.855475 13 C 2.646800 4.884521 6.019612 5.067398 6.942204 14 H 3.095701 4.274205 5.067398 4.887136 6.104310 15 H 3.730951 5.855475 6.942204 6.104310 7.906651 16 H 2.459286 4.989074 6.228277 4.933194 7.049464 11 12 13 14 15 11 H 0.000000 12 C 4.989074 0.000000 13 C 6.228277 1.333519 0.000000 14 H 4.933194 1.091869 2.093177 0.000000 15 H 7.049464 2.118947 1.086846 2.436599 0.000000 16 H 6.611871 2.118141 1.088507 3.076372 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 0.560299 -0.212146 0.490101 2 1 0 0.243597 0.053226 1.509236 3 1 0 0.673512 -1.304077 0.470026 4 6 0 -0.560299 0.212146 -0.490101 5 1 0 -0.243597 -0.053226 -1.509236 6 1 0 -0.673512 1.304077 -0.470026 7 6 0 1.879456 0.441044 0.180569 8 6 0 2.999176 -0.203168 -0.150325 9 1 0 1.890328 1.531932 0.225539 10 1 0 3.922394 0.326552 -0.370097 11 1 0 3.036875 -1.289386 -0.209963 12 6 0 -1.879456 -0.441044 -0.180569 13 6 0 -2.999176 0.203168 0.150325 14 1 0 -1.890328 -1.531932 -0.225539 15 1 0 -3.922394 -0.326552 0.370097 16 1 0 -3.036875 1.289386 0.209963 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773291 1.3347690 1.3143450 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859809289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.14D-11 9.69D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.73D-14 4.47D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -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 5.054533 0.363104 0.367802 0.351928 -0.044004 -0.038447 2 H 0.363104 0.596271 -0.035495 -0.044004 0.006301 -0.004591 3 H 0.367802 -0.035495 0.597703 -0.038447 -0.004591 0.005350 4 C 0.351928 -0.044004 -0.038447 5.054533 0.363104 0.367802 5 H -0.044004 0.006301 -0.004591 0.363104 0.596271 -0.035495 6 H -0.038447 -0.004591 0.005350 0.367802 -0.035495 0.597703 7 C 0.388361 -0.032391 -0.037947 -0.041030 0.000502 -0.002065 8 C -0.032343 0.000816 -0.006775 -0.001595 0.001651 0.000082 9 H -0.056900 -0.001951 0.005400 -0.002107 -0.000168 0.004042 10 H 0.004904 -0.000207 0.000054 -0.000103 -0.000051 0.000005 11 H -0.012412 0.000154 0.007093 0.000191 0.000066 0.000020 12 C -0.041030 0.000502 -0.002065 0.388361 -0.032391 -0.037947 13 C -0.001595 0.001651 0.000082 -0.032343 0.000816 -0.006775 14 H -0.002107 -0.000168 0.004042 -0.056900 -0.001951 0.005400 15 H -0.000103 -0.000051 0.000005 0.004904 -0.000207 0.000054 16 H 0.000191 0.000066 0.000020 -0.012412 0.000154 0.007093 7 8 9 10 11 12 1 C 0.388361 -0.032343 -0.056900 0.004904 -0.012412 -0.041030 2 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.000502 3 H -0.037947 -0.006775 0.005400 0.000054 0.007093 -0.002065 4 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.388361 5 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032391 6 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.037947 7 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.003959 8 C 0.684987 5.007050 -0.047489 0.365378 0.368717 -0.000045 9 H 0.367101 -0.047489 0.610144 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568439 -0.043773 0.000002 11 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770391 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684987 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001595 -0.002107 -0.000103 0.000191 2 H 0.001651 -0.000168 -0.000051 0.000066 3 H 0.000082 0.004042 0.000005 0.000020 4 C -0.032343 -0.056900 0.004904 -0.012412 5 H 0.000816 -0.001951 -0.000207 0.000154 6 H -0.006775 0.005400 0.000054 0.007093 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365378 0.368717 14 H -0.047489 0.610144 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.149994 3 H 0.137768 4 C -0.301883 5 H 0.149994 6 H 0.137768 7 C -0.041879 8 C -0.340435 9 H 0.123972 10 H 0.138254 11 H 0.134209 12 C -0.041879 13 C -0.340435 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 -0.014121 4 C -0.014121 7 C 0.082093 8 C -0.067972 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103726 2 H -0.043794 3 H -0.041179 4 C 0.103726 5 H -0.043794 6 H -0.041179 7 C 0.069917 8 C -0.106843 9 H -0.013614 10 H 0.013840 11 H 0.017947 12 C 0.069917 13 C -0.106843 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 0.018753 2 H 0.000000 3 H 0.000000 4 C 0.018753 5 H 0.000000 6 H 0.000000 7 C 0.056303 8 C -0.075056 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 C -0.075056 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2720 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= -1038.5350 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2920 XXXZ= -27.3125 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859809289D+02 E-N=-9.649385429454D+02 KE= 2.322230986926D+02 Symmetry AG KE= 1.176806989733D+02 Symmetry AU KE= 1.145423997193D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4919 -0.0013 -0.0011 -0.0010 3.7455 13.0086 Low frequencies --- 74.2829 80.9979 121.4160 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 -- 74.2829 80.9979 121.4094 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 2 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 3 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 4 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 5 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 6 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 8 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 9 1 0.07 -0.01 0.31 0.19 0.01 -0.17 -0.06 -0.02 -0.29 10 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 0.11 0.06 0.13 11 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 0.23 0.01 0.27 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 13 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 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 AU AG AG Frequencies -- 220.6672 348.8490 394.4855 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 0.02 -0.04 0.13 0.07 0.09 0.00 0.06 0.04 -0.07 2 1 0.10 0.04 0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 3 1 0.03 -0.04 0.20 0.06 0.08 0.16 0.23 0.06 -0.23 4 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 5 1 0.10 0.04 0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 6 1 0.03 -0.04 0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 7 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.02 0.15 -0.01 8 6 0.01 0.05 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 9 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 10 1 -0.08 0.12 -0.26 0.21 0.00 0.18 0.08 -0.30 0.12 11 1 0.17 0.03 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 12 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 6 0.01 0.05 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 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 AU AG AU Frequencies -- 462.2714 625.6961 669.5185 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 2 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 3 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 4 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 5 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 6 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 7 6 0.00 0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 0.01 0.00 0.21 10 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 11 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 12 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 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 AU AU AG Frequencies -- 788.3942 938.1562 938.4366 Red. masses -- 1.2171 1.9919 1.3476 Frc consts -- 0.4457 1.0329 0.6993 IR Inten -- 4.0246 12.7812 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 2 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 3 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 5 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 6 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 8 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 9 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 11 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 13 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 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 AU AG AG Frequencies -- 939.9570 941.3949 1002.2014 Red. masses -- 1.4283 1.4210 1.8521 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.8816 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 2 1 0.07 0.02 -0.01 0.04 0.11 0.00 0.38 0.31 -0.09 3 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 4 6 0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 5 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 0.09 6 1 0.06 0.03 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 7 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 8 6 -0.01 -0.02 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 9 1 0.02 -0.02 0.01 -0.23 0.02 0.07 -0.14 -0.05 0.21 10 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 11 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 13 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 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 AG AU AG Frequencies -- 1033.8637 1035.8383 1042.5865 Red. masses -- 2.5001 1.0877 1.3194 Frc consts -- 1.5745 0.6876 0.8450 IR Inten -- 0.0000 19.7086 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 2 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 3 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 4 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 5 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 6 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 7 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 8 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 9 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 10 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 11 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 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 AU AG AU Frequencies -- 1068.1506 1203.2407 1250.6553 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5894 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 2 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 3 1 0.27 -0.01 0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 4 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 5 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 6 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 7 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 8 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 9 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 10 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 11 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 12 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 13 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 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 AU AG AG Frequencies -- 1289.2018 1323.3434 1338.6753 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 0.01 -0.04 -0.02 2 1 0.44 0.03 0.11 -0.45 0.03 -0.20 -0.18 0.04 -0.10 3 1 0.45 0.05 0.14 0.35 0.01 0.15 0.23 -0.02 0.14 4 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 -0.01 0.04 0.02 5 1 0.44 0.03 0.11 0.45 -0.03 0.20 0.18 -0.04 0.10 6 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 -0.23 0.02 -0.14 7 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.00 8 6 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 9 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 0.53 -0.07 -0.13 10 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 11 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 12 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 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 AU AG AG Frequencies -- 1342.6161 1384.5536 1473.7680 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5119 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.12 0.03 0.02 0.03 -0.01 0.01 2 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 3 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 -0.09 -0.01 -0.19 4 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 5 1 -0.07 0.00 -0.03 0.41 0.00 0.14 -0.01 -0.17 0.05 6 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 0.09 0.01 0.19 7 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 8 6 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 9 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 0.17 0.01 -0.06 10 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.08 11 1 -0.30 0.06 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 12 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 13 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 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 AU AG AU Frequencies -- 1476.1865 1509.2484 1523.6873 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 2 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 3 1 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 4 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 5 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 6 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 7 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 9 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 10 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 -0.04 0.08 0.02 11 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 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 AG AU AG Frequencies -- 1731.0711 1734.3127 3021.8700 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8611 7.9787 5.7130 IR Inten -- 0.0000 18.1307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 2 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 3 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 4 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 5 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 6 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 7 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 8 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 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 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 11 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 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 AU AG AU Frequencies -- 3031.4733 3060.2589 3080.2203 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5894 0.0000 35.8015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 2 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 3 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 4 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 5 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 6 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 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 AG AU AU Frequencies -- 3135.8292 3136.9197 3155.4715 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2770 6.2813 6.2550 IR Inten -- 0.0000 56.1502 14.7151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 3 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 6 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 9 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 0.16 0.01 10 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 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 AG AG AU Frequencies -- 3155.7291 3233.8760 3233.9033 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4735 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 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 9 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 0.08 0.00 10 1 -0.34 -0.21 0.08 0.47 0.27 -0.11 0.47 0.27 -0.11 11 1 -0.01 0.55 0.03 -0.02 0.42 0.02 -0.02 0.43 0.02 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.04 0.03 0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01 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 0.47 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874531352.100061373.11075 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01144 Z 0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27733 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.92 (Kelvin) 567.58 665.10 900.24 963.29 1134.32 1349.80 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.29 4347.79 4361.61 4403.02 4431.74 4511.75 4513.32 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 4.037 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 0.942920D-51 -51.025525 -117.490614 Total V=0 0.333371D+15 14.522927 33.440276 Vib (Bot) 0.198636D-63 -63.701942 -146.679142 Vib (Bot) 1 0.277479D+01 0.443230 1.020576 Vib (Bot) 2 0.254218D+01 0.405207 0.933023 Vib (Bot) 3 0.168266D+01 0.225996 0.520375 Vib (Bot) 4 0.896138D+00 -0.047625 -0.109660 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636246 Vib (Bot) 6 0.453636D+00 -0.343292 -0.790460 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001718 Vib (V=0) 0.702280D+02 1.846510 4.251747 Vib (V=0) 1 0.331948D+01 0.521070 1.199808 Vib (V=0) 2 0.309089D+01 0.490083 1.128458 Vib (V=0) 3 0.225537D+01 0.353219 0.813316 Vib (V=0) 4 0.152619D+01 0.183608 0.422774 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014935 -0.000019686 0.000034825 2 1 -0.000008726 -0.000003575 -0.000002079 3 1 0.000000676 0.000004994 -0.000008679 4 6 0.000014935 0.000019686 -0.000034825 5 1 0.000008726 0.000003575 0.000002079 6 1 -0.000000676 -0.000004994 0.000008679 7 6 0.000022213 -0.000003854 -0.000028085 8 6 -0.000014630 0.000014195 -0.000004975 9 1 -0.000008759 -0.000000106 0.000017391 10 1 0.000009633 -0.000008390 0.000009636 11 1 0.000002503 -0.000006441 0.000004909 12 6 -0.000022213 0.000003854 0.000028085 13 6 0.000014630 -0.000014195 0.000004975 14 1 0.000008759 0.000000106 -0.000017391 15 1 -0.000009633 0.000008390 -0.000009636 16 1 -0.000002503 0.000006441 -0.000004909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034825 RMS 0.000013635 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 --- 0.13024 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 0.69771 0.74509 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.59 degrees. ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y1 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z1 0.92616 0.00003 0.00000 0.00009 0.00008 0.92623 X2 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y2 0.10058 0.00000 0.00000 0.00013 0.00013 0.10071 Z2 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X3 1.27275 0.00000 0.00000 0.00001 0.00003 1.27279 Y3 -2.46435 0.00000 0.00000 0.00006 0.00006 -2.46428 Z3 0.88822 -0.00001 0.00000 0.00005 0.00004 0.88826 X4 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y4 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z4 -0.92616 -0.00003 0.00000 -0.00009 -0.00008 -0.92623 X5 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y5 -0.10058 0.00000 0.00000 -0.00013 -0.00013 -0.10071 Z5 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X6 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y6 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z6 -0.88822 0.00001 0.00000 -0.00005 -0.00004 -0.88826 X7 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y7 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z7 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X8 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y8 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z8 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X9 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y9 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z9 0.42621 0.00002 0.00000 0.00032 0.00028 0.42649 X10 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y10 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61691 Z10 -0.69938 0.00001 0.00000 0.00010 0.00003 -0.69935 X11 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y11 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z11 -0.39677 0.00000 0.00000 0.00001 -0.00005 -0.39682 X12 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y12 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z12 -0.34123 0.00003 0.00000 0.00009 0.00012 -0.34110 X13 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y13 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z13 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X14 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y14 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z14 -0.42621 -0.00002 0.00000 -0.00032 -0.00028 -0.42649 X15 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y15 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61691 Z15 0.69938 -0.00001 0.00000 -0.00010 -0.00003 0.69935 X16 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y16 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z16 0.39677 0.00000 0.00000 -0.00001 0.00005 0.39682 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.605714D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H10|MAW210|26-Nov-2012|0||# f req b3lyp/6-31g(d) geom=connectivity||FREQ_anti2_631gd_maw||0,1|C,0.56 0299,-0.212146,0.490101|H,0.243597,0.053226,1.509236|H,0.673512,-1.304 077,0.470026|C,-0.560299,0.212146,-0.490101|H,-0.243597,-0.053226,-1.5 09236|H,-0.673512,1.304077,-0.470026|C,1.879456,0.441044,0.180569|C,2. 999176,-0.203168,-0.150325|H,1.890328,1.531932,0.225539|H,3.922394,0.3 26552,-0.370097|H,3.036875,-1.289386,-0.209963|C,-1.879456,-0.441044,- 0.180569|C,-2.999176,0.203168,0.150325|H,-1.890328,-1.531932,-0.225539 |H,-3.922394,-0.326552,0.370097|H,-3.036875,1.289386,0.209963||Version =EM64W-G09RevC.01|State=1-AG|HF=-234.6117104|RMSD=2.419e-009|RMSF=1.36 3e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.,0.,0.|DipoleDer iv=0.0179521,-0.0090545,0.0143023,-0.0714253,0.1189102,0.0144525,0.068 8863,0.0204302,0.1743145,-0.0420158,0.0136407,0.0660544,-0.0238073,0.0 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