Entering Link 1 = C:\G09W\l1.exe PID= 2340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\bmw09\Desktop\0K_again.chk ----------------------------------------------------- # freq=readisotopes rb3lyp/6-31g(d) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2,88=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=-5,116=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=1,88=2/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87946 0.44105 0.18057 H 1.89033 1.53193 0.22554 C 0.5603 -0.21215 0.4901 H 0.2436 0.05323 1.50924 H 0.67351 -1.30408 0.47003 C -0.5603 0.21214 -0.4901 H -0.67351 1.30407 -0.47003 H -0.2436 -0.05323 -1.50924 C 2.99918 -0.20317 -0.15033 H 3.03687 -1.28939 -0.20997 H 3.92239 0.32655 -0.3701 C -1.87946 -0.44105 -0.18057 H -1.89033 -1.53193 -0.22553 C -2.99918 0.20317 0.15032 H -3.9224 -0.32655 0.37009 H -3.03687 1.28939 0.20995 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 1.879457 0.441046 0.180570 2 1 0 1.890329 1.531933 0.225541 3 6 0 0.560300 -0.212146 0.490102 4 1 0 0.243599 0.053227 1.509238 5 1 0 0.673514 -1.304076 0.470029 6 6 0 -0.560299 0.212144 -0.490099 7 1 0 -0.673512 1.304074 -0.470028 8 1 0 -0.243598 -0.053231 -1.509235 9 6 0 2.999176 -0.203168 -0.150327 10 1 0 3.036873 -1.289386 -0.209968 11 1 0 3.922393 0.326552 -0.370101 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890329 -1.531933 -0.225531 14 6 0 -2.999177 0.203170 0.150322 15 1 0 -3.922397 -0.326548 0.370092 16 1 0 -3.036874 1.289389 0.209954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.504208 2.209249 0.000000 4 H 2.142846 2.558548 1.099709 0.000000 5 H 2.140919 3.095701 1.097967 1.762684 0.000000 6 C 2.540591 2.873946 1.548082 2.160753 2.177858 7 H 2.772318 2.666274 2.177858 2.514598 3.082310 8 H 2.758100 3.174246 2.160753 3.059391 2.514597 9 C 1.333519 2.093177 2.521576 3.226933 2.646799 10 H 2.118142 3.076373 2.789974 3.544102 2.459284 11 H 2.118947 2.436600 3.511953 4.140066 3.730949 12 C 3.877877 4.274208 2.540591 2.758098 2.772319 13 H 4.274207 4.887138 2.873944 3.174241 2.666274 14 C 4.884523 5.067400 3.599696 3.519195 3.982796 15 H 5.855478 6.104312 4.485762 4.335597 4.699781 16 H 4.989074 4.933194 3.908037 3.738682 4.534389 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 3.599693 3.982791 3.519189 0.000000 10 H 3.908031 4.534382 3.738671 1.088508 0.000000 11 H 4.485757 4.699775 4.335591 1.086846 1.849606 12 C 1.504209 2.140919 2.142847 4.884521 4.989072 13 H 2.209249 3.095701 2.558550 5.067399 4.933192 14 C 2.521576 2.646798 3.226931 6.019612 6.228276 15 H 3.511953 3.730949 4.140064 6.942206 7.049465 16 H 2.789974 2.459283 3.544098 6.228276 6.611869 11 12 13 14 15 11 H 0.000000 12 C 5.855475 0.000000 13 H 6.104311 1.091868 0.000000 14 C 6.942204 1.333519 2.093177 0.000000 15 H 7.906653 2.118948 2.436600 1.086846 0.000000 16 H 7.049463 2.118142 3.076373 1.088508 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 1.879457 0.441046 0.180570 2 1 0 1.890329 1.531933 0.225541 3 6 0 0.560300 -0.212146 0.490102 4 1 0 0.243599 0.053227 1.509238 5 1 0 0.673514 -1.304076 0.470029 6 6 0 -0.560299 0.212144 -0.490099 7 1 0 -0.673512 1.304074 -0.470028 8 1 0 -0.243598 -0.053231 -1.509235 9 6 0 2.999176 -0.203168 -0.150327 10 1 0 3.036873 -1.289386 -0.209968 11 1 0 3.922393 0.326552 -0.370101 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890329 -1.531933 -0.225531 14 6 0 -2.999177 0.203170 0.150322 15 1 0 -3.922397 -0.326548 0.370092 16 1 0 -3.036874 1.289389 0.209954 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3479104 1.3365045 1.3161928 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 211.4859536520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -234.611710350 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=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. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 1.37D-08. Inverted reduced A of dimension 258 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 -- 0.93339 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 4.770391 0.367101 0.388361 -0.032391 -0.037947 -0.041030 2 H 0.367101 0.610143 -0.056899 -0.001951 0.005400 -0.002107 3 C 0.388361 -0.056899 5.054532 0.363104 0.367802 0.351928 4 H -0.032391 -0.001951 0.363104 0.596271 -0.035495 -0.044004 5 H -0.037947 0.005400 0.367802 -0.035495 0.597703 -0.038447 6 C -0.041030 -0.002107 0.351928 -0.044004 -0.038447 5.054532 7 H -0.002065 0.004042 -0.038447 -0.004591 0.005350 0.367802 8 H 0.000502 -0.000168 -0.044004 0.006301 -0.004591 0.363104 9 C 0.684987 -0.047489 -0.032343 0.000816 -0.006775 -0.001595 10 H -0.035268 0.006120 -0.012413 0.000154 0.007093 0.000191 11 H -0.024702 -0.008201 0.004904 -0.000207 0.000054 -0.000103 12 C 0.003959 0.000030 -0.041030 0.000502 -0.002065 0.388361 13 H 0.000030 0.000006 -0.002107 -0.000168 0.004042 -0.056899 14 C -0.000045 0.000000 -0.001595 0.001651 0.000082 -0.032343 15 H 0.000002 0.000000 -0.000103 -0.000051 0.000005 0.004904 16 H -0.000008 0.000000 0.000191 0.000066 0.000020 -0.012413 7 8 9 10 11 12 1 C -0.002065 0.000502 0.684987 -0.035268 -0.024702 0.003959 2 H 0.004042 -0.000168 -0.047489 0.006120 -0.008201 0.000030 3 C -0.038447 -0.044004 -0.032343 -0.012413 0.004904 -0.041030 4 H -0.004591 0.006301 0.000816 0.000154 -0.000207 0.000502 5 H 0.005350 -0.004591 -0.006775 0.007093 0.000054 -0.002065 6 C 0.367802 0.363104 -0.001595 0.000191 -0.000103 0.388361 7 H 0.597703 -0.035495 0.000082 0.000020 0.000005 -0.037947 8 H -0.035495 0.596271 0.001651 0.000066 -0.000051 -0.032391 9 C 0.000082 0.001651 5.007050 0.368717 0.365379 -0.000045 10 H 0.000020 0.000066 0.368717 0.574892 -0.043773 -0.000008 11 H 0.000005 -0.000051 0.365379 -0.043773 0.568439 0.000002 12 C -0.037947 -0.032391 -0.000045 -0.000008 0.000002 4.770391 13 H 0.005400 -0.001951 0.000000 0.000000 0.000000 0.367101 14 C -0.006775 0.000816 -0.000001 0.000000 0.000000 0.684987 15 H 0.000054 -0.000207 0.000000 0.000000 0.000000 -0.024702 16 H 0.007093 0.000154 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C 0.000030 -0.000045 0.000002 -0.000008 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002107 -0.001595 -0.000103 0.000191 4 H -0.000168 0.001651 -0.000051 0.000066 5 H 0.004042 0.000082 0.000005 0.000020 6 C -0.056899 -0.032343 0.004904 -0.012413 7 H 0.005400 -0.006775 0.000054 0.007093 8 H -0.001951 0.000816 -0.000207 0.000154 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610143 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007051 0.365378 0.368717 15 H -0.008201 0.365378 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.041879 2 H 0.123972 3 C -0.301883 4 H 0.149993 5 H 0.137768 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.340435 10 H 0.134209 11 H 0.138254 12 C -0.041879 13 H 0.123972 14 C -0.340435 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 0.082093 3 C -0.014121 6 C -0.014121 9 C -0.067972 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.069917 2 H -0.013614 3 C 0.103726 4 H -0.043794 5 H -0.041179 6 C 0.103726 7 H -0.041179 8 H -0.043794 9 C -0.106843 10 H 0.017947 11 H 0.013840 12 C 0.069917 13 H -0.013614 14 C -0.106843 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 0.056303 2 H 0.000000 3 C 0.018753 4 H 0.000000 5 H 0.000000 6 C 0.018753 7 H 0.000000 8 H 0.000000 9 C -0.075056 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 H 0.000000 14 C -0.075056 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2722 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= -0.0001 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= -1038.5352 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2919 XXXZ= -27.3125 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3392 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859536520D+02 E-N=-9.649384860436D+02 KE= 2.322230949701D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4930 -0.0006 -0.0005 0.0002 3.7622 13.0529 Low frequencies --- 74.3760 81.1008 121.5848 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 -- 74.3760 81.1008 121.5781 Red. masses -- 2.7324 2.6519 2.4671 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0200 0.1171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 2 1 0.07 -0.01 0.31 0.19 0.01 -0.18 0.06 0.02 0.29 3 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 4 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 5 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 6 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 7 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 8 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 9 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 10 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 -0.23 -0.01 -0.27 11 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 -0.11 -0.06 -0.13 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 13 1 0.07 -0.01 0.31 0.19 0.01 -0.18 -0.06 -0.02 -0.29 14 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 15 1 -0.07 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 -- 221.1258 349.3232 395.1978 Red. masses -- 1.7562 2.4888 1.9740 Frc consts -- 0.0506 0.1789 0.1816 IR Inten -- 0.1570 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.10 0.17 0.01 0.04 0.02 0.15 -0.01 2 1 0.17 0.00 0.41 0.30 0.00 0.29 0.12 0.14 0.10 3 6 -0.02 0.04 -0.13 0.07 0.09 0.00 0.06 0.04 -0.07 4 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 5 1 -0.03 0.04 -0.20 0.06 0.08 0.16 0.23 0.06 -0.23 6 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 7 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 8 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 9 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 10 1 -0.17 -0.03 -0.28 0.11 0.01 -0.28 -0.38 -0.06 -0.01 11 1 0.08 -0.12 0.26 0.21 0.00 0.18 0.08 -0.30 0.12 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 14 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 15 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.12 16 1 -0.17 -0.03 -0.28 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 A A A Frequencies -- 463.1163 627.1997 671.2148 Red. masses -- 1.9560 1.5428 1.4739 Frc consts -- 0.2472 0.3576 0.3912 IR Inten -- 2.9119 0.0000 20.0975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 2 1 0.04 -0.13 0.09 0.03 0.05 -0.23 0.01 0.00 0.21 3 6 -0.10 0.06 0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 4 1 -0.06 0.28 -0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 5 1 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 6 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 7 1 -0.30 0.04 0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 8 1 -0.06 0.28 -0.03 0.09 0.19 -0.05 0.18 0.13 0.05 9 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.33 0.04 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 11 1 0.00 0.26 0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 12 6 0.00 -0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 0.04 -0.13 0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 14 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 0.00 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 -- 790.8946 939.7808 941.0924 Red. masses -- 1.2072 2.0865 1.3364 Frc consts -- 0.4449 1.0857 0.6974 IR Inten -- 4.0307 6.0569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.06 -0.07 0.03 -0.02 -0.01 -0.02 2 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 0.06 -0.01 0.00 3 6 0.04 -0.05 -0.06 0.14 0.07 -0.04 0.01 0.03 -0.02 4 1 -0.16 0.40 -0.23 0.16 0.08 -0.04 0.02 0.00 -0.01 5 1 0.04 -0.06 0.46 0.18 0.07 -0.04 0.05 0.03 -0.04 6 6 0.04 -0.05 -0.06 0.14 0.07 -0.04 -0.01 -0.03 0.02 7 1 0.04 -0.06 0.46 0.18 0.07 -0.04 -0.05 -0.03 0.04 8 1 -0.16 0.40 -0.23 0.16 0.08 -0.04 -0.02 0.00 0.01 9 6 -0.02 0.01 0.00 -0.11 -0.03 -0.01 0.01 -0.02 0.11 10 1 -0.10 0.01 0.05 0.32 -0.02 0.09 -0.02 0.01 -0.46 11 1 0.00 -0.06 -0.10 -0.28 0.35 0.24 -0.20 0.12 -0.46 12 6 0.00 0.01 0.04 -0.06 -0.07 0.03 0.02 0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.06 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.01 -0.01 0.02 -0.11 15 1 0.00 -0.06 -0.10 -0.28 0.35 0.24 0.20 -0.12 0.46 16 1 -0.10 0.01 0.05 0.32 -0.02 0.09 0.02 -0.01 0.46 13 14 15 A A A Frequencies -- 942.5024 943.8950 1004.1478 Red. masses -- 1.3720 1.4180 1.8669 Frc consts -- 0.7181 0.7443 1.1091 IR Inten -- 68.0107 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 2 1 0.02 -0.02 0.01 -0.23 0.02 0.07 -0.15 -0.06 0.19 3 6 0.03 0.01 -0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 4 1 0.05 0.01 0.00 0.03 0.10 0.00 0.38 0.31 -0.09 5 1 0.04 0.02 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 6 6 0.03 0.01 -0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 7 1 0.04 0.02 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 8 1 0.05 0.01 0.00 -0.03 -0.10 0.00 -0.38 -0.31 0.09 9 6 0.01 -0.01 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 10 1 -0.06 0.02 -0.47 -0.38 0.03 -0.07 0.01 0.00 0.23 11 1 -0.19 0.10 -0.45 0.21 -0.31 -0.19 -0.14 0.07 -0.14 12 6 -0.02 -0.01 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 13 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 0.15 0.06 -0.19 14 6 0.01 -0.01 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 15 1 -0.19 0.10 -0.45 -0.21 0.31 0.19 0.14 -0.07 0.14 16 1 -0.06 0.02 -0.47 0.38 -0.03 0.07 -0.01 0.00 -0.23 16 17 18 A A A Frequencies -- 1035.1916 1039.5589 1045.7019 Red. masses -- 2.6987 1.0786 1.2438 Frc consts -- 1.7039 0.6868 0.8014 IR Inten -- 0.0000 19.9320 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.02 0.01 0.05 -0.02 0.01 -0.08 2 1 -0.01 0.00 -0.16 -0.05 0.04 -0.54 0.19 -0.02 0.55 3 6 0.15 -0.07 0.22 -0.01 0.00 0.01 -0.01 0.00 0.06 4 1 0.15 -0.19 0.24 -0.11 -0.05 -0.01 -0.04 -0.07 0.06 5 1 0.36 -0.04 0.10 0.08 0.01 0.03 0.03 0.00 -0.06 6 6 -0.15 0.07 -0.22 -0.01 0.00 0.01 0.01 0.00 -0.06 7 1 -0.36 0.04 -0.10 0.08 0.01 0.03 -0.03 0.00 0.06 8 1 -0.15 0.19 -0.24 -0.11 -0.05 -0.01 0.04 0.07 -0.06 9 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 10 1 0.04 0.00 -0.25 -0.01 0.01 -0.34 0.10 -0.02 0.29 11 1 -0.04 0.09 0.25 0.03 0.03 0.24 -0.05 0.01 -0.19 12 6 0.02 0.00 0.03 0.02 0.01 0.05 0.02 -0.01 0.08 13 1 0.01 0.00 0.16 -0.05 0.04 -0.54 -0.19 0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 15 1 0.04 -0.09 -0.25 0.03 0.03 0.24 0.05 -0.01 0.19 16 1 -0.04 0.00 0.25 -0.01 0.01 -0.34 -0.10 0.02 -0.29 19 20 21 A A A Frequencies -- 1071.1757 1205.2716 1254.0091 Red. masses -- 1.3353 2.0841 1.4001 Frc consts -- 0.9027 1.7838 1.2972 IR Inten -- 9.6840 0.0000 0.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 2 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 3 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.06 -0.03 4 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 5 1 0.27 -0.01 0.12 -0.24 -0.17 0.26 -0.42 -0.11 0.03 6 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.06 -0.03 7 1 0.27 -0.01 0.12 0.24 0.17 -0.26 -0.42 -0.11 0.03 8 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 9 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 10 1 0.29 -0.04 0.01 0.27 -0.03 -0.07 0.14 -0.02 -0.02 11 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 15 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 0.01 -0.27 0.03 0.07 0.14 -0.02 -0.02 22 23 24 A A A Frequencies -- 1293.0700 1327.9965 1342.7613 Red. masses -- 1.2677 1.1008 1.2483 Frc consts -- 1.2488 1.1438 1.3260 IR Inten -- 6.4450 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 2 1 0.18 -0.03 -0.07 0.27 -0.01 -0.10 0.53 -0.07 -0.13 3 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 4 1 0.44 0.03 0.11 0.45 -0.03 0.19 -0.19 0.04 -0.11 5 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 6 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 7 1 0.45 0.05 0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 8 1 0.44 0.03 0.11 -0.45 0.03 -0.19 0.19 -0.04 0.11 9 6 0.01 0.03 0.00 -0.03 0.03 0.01 -0.01 0.07 0.01 10 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.24 0.06 0.07 11 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 12 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 -0.27 0.01 0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 0.03 -0.03 -0.01 0.01 -0.07 -0.01 15 1 0.05 -0.07 -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 0.24 -0.06 -0.07 25 26 27 A A A Frequencies -- 1346.7803 1388.3009 1478.5969 Red. masses -- 1.2314 1.3875 1.1729 Frc consts -- 1.3160 1.5756 1.5108 IR Inten -- 1.3624 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 2 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 0.17 0.01 -0.06 3 6 0.03 -0.02 0.01 0.12 0.03 0.02 0.03 -0.01 0.01 4 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 5 1 -0.21 -0.05 -0.03 -0.46 -0.02 -0.21 -0.09 -0.01 -0.18 6 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 7 1 -0.21 -0.05 -0.03 0.46 0.02 0.21 0.09 0.01 0.18 8 1 -0.07 0.00 -0.03 0.41 0.00 0.14 -0.01 -0.17 0.05 9 6 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 10 1 -0.30 0.06 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 11 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.08 12 6 0.01 -0.05 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 13 1 0.55 -0.06 -0.15 0.00 0.02 0.01 -0.17 -0.01 0.06 14 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 15 1 -0.03 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 -- 1481.0192 1514.5540 1529.0579 Red. masses -- 1.1737 1.0991 1.0972 Frc consts -- 1.5168 1.4854 1.5115 IR Inten -- 1.5217 0.0000 5.6566 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 3 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.04 4 1 -0.01 -0.11 0.04 0.02 0.47 -0.10 0.00 -0.48 0.10 5 1 0.09 0.02 0.10 0.20 0.01 -0.44 -0.16 0.00 0.46 6 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.04 7 1 0.09 0.02 0.10 -0.20 -0.01 0.44 -0.16 0.00 0.46 8 1 -0.01 -0.11 0.04 -0.02 -0.47 0.10 0.00 -0.48 0.10 9 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 11 1 -0.23 0.42 0.08 -0.06 0.12 0.03 0.04 -0.08 -0.02 12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 15 1 -0.23 0.42 0.08 0.06 -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 -- 1732.1287 1735.3535 3033.0107 Red. masses -- 4.3732 4.4232 1.0532 Frc consts -- 7.7305 7.8481 5.7084 IR Inten -- 0.0000 18.1834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 2 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 3 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 4 1 0.10 0.03 0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 5 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 6 6 -0.04 0.01 0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 7 1 0.11 0.02 -0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 8 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 9 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00 10 1 -0.31 -0.17 0.08 0.31 0.17 -0.07 0.00 -0.01 0.00 11 1 0.02 0.33 0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 14 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00 15 1 -0.02 -0.33 -0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.17 -0.08 0.31 0.17 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3042.6574 3071.1397 3091.1239 Red. masses -- 1.0526 1.0890 1.0933 Frc consts -- 5.7417 6.0515 6.1548 IR Inten -- 54.0047 0.0000 36.1067 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 0.01 0.00 2 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 3 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 4 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.34 5 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 6 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 7 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 8 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.34 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 -- 3147.1456 3148.2403 3167.0582 Red. masses -- 1.0746 1.0746 1.0571 Frc consts -- 6.2711 6.2754 6.2471 IR Inten -- 0.0000 56.3510 15.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 2 1 0.01 0.68 0.03 0.01 0.67 0.03 0.00 0.16 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 5 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 0.01 10 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 11 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 1 -0.01 -0.68 -0.03 0.01 0.67 0.03 0.00 0.16 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 0.01 15 1 0.14 0.08 -0.03 -0.14 -0.08 0.03 0.34 0.21 -0.08 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.55 -0.03 40 41 42 A A A Frequencies -- 3167.3135 3245.1751 3245.2023 Red. masses -- 1.0574 1.1060 1.1061 Frc consts -- 6.2497 6.8628 6.8630 IR Inten -- 0.0000 0.0001 45.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.16 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 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 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 -0.01 0.55 0.03 -0.02 0.42 0.02 0.02 -0.42 -0.02 11 1 -0.34 -0.21 0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.16 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.03 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 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 0.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00000 Atom 5 has atomic number 1 and mass 1.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00000 Atom 8 has atomic number 1 and mass 1.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00000 Atom 11 has atomic number 1 and mass 1.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00000 Atom 16 has atomic number 1 and mass 1.00000 Molecular mass: 82.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.395831350.344271371.18304 X 0.99998 -0.00355 -0.00550 Y 0.00348 0.99993 -0.01162 Z 0.00555 0.01160 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78458 0.06414 0.06317 Rotational constants (GHZ): 16.34791 1.33650 1.31619 Zero-point vibrational energy 375299.3 (Joules/Mol) 89.69868 (Kcal/Mol) Vibrational temperatures: 107.01 116.69 174.92 318.15 502.60 (Kelvin) 568.60 666.32 902.40 965.73 1137.92 1352.13 1354.02 1356.05 1358.05 1444.74 1489.41 1495.69 1504.53 1541.18 1734.11 1804.24 1860.44 1910.69 1931.93 1937.71 1997.45 2127.37 2130.85 2179.10 2199.97 2492.14 2496.78 4363.82 4377.70 4418.68 4447.43 4528.03 4529.61 4556.68 4557.05 4669.08 4669.12 Zero-point correction= 0.142944 (Hartree/Particle) Thermal correction to Energy= 0.142944 Thermal correction to Enthalpy= 0.142944 Thermal correction to Gibbs Free Energy= 0.142944 Sum of electronic and zero-point Energies= -234.468766 Sum of electronic and thermal Energies= -234.468766 Sum of electronic and thermal Enthalpies= -234.468766 Sum of electronic and thermal Free Energies= -234.468766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.699 5.962 -52.558 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.936 Rotational 0.000 2.981 -17.622 Vibrational 89.699 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.223471 -30.448166 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190147D-08 -8.720911 -20.080640 Rotational 0.314370D-04 -4.502559 -10.367526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022530 -0.000004665 -0.000028603 2 1 -0.000008796 0.000000068 0.000017499 3 6 -0.000015053 -0.000018905 0.000035730 4 1 -0.000008741 -0.000003713 -0.000002529 5 1 0.000000746 0.000004660 -0.000008820 6 6 0.000015069 0.000018974 -0.000035494 7 1 -0.000000715 -0.000004616 0.000008808 8 1 0.000008646 0.000003660 0.000002581 9 6 -0.000015077 0.000014106 -0.000004932 10 1 0.000002515 -0.000006040 0.000004988 11 1 0.000009778 -0.000008337 0.000009659 12 6 -0.000022555 0.000004625 0.000028172 13 1 0.000008790 -0.000000082 -0.000017376 14 6 0.000015078 -0.000014102 0.000004699 15 1 -0.000009725 0.000008318 -0.000009499 16 1 -0.000002489 0.000006048 -0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035730 RMS 0.000013752 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 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95202 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.64 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 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y1 0.83346 0.00000 0.00000 0.00008 0.00010 0.83355 Z1 0.34123 -0.00003 0.00000 -0.00009 -0.00013 0.34110 X2 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y2 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z2 0.42621 0.00002 0.00000 0.00031 0.00027 0.42648 X3 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y3 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z3 0.92616 0.00004 0.00000 0.00009 0.00008 0.92623 X4 0.46034 -0.00001 0.00000 -0.00018 -0.00016 0.46018 Y4 0.10059 0.00000 0.00000 0.00013 0.00013 0.10072 Z4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 X5 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y5 -2.46435 0.00000 0.00000 0.00006 0.00007 -2.46428 Z5 0.88823 -0.00001 0.00000 0.00005 0.00004 0.88827 X6 -1.05881 0.00002 0.00000 0.00004 0.00003 -1.05878 Y6 0.40089 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z6 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X7 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y7 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z7 -0.88822 0.00001 0.00000 -0.00006 -0.00004 -0.88827 X8 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y8 -0.10059 0.00000 0.00000 -0.00012 -0.00012 -0.10072 Z8 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X9 5.66762 -0.00002 0.00000 -0.00010 -0.00010 5.66752 Y9 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z9 -0.28408 0.00000 0.00000 -0.00014 -0.00020 -0.28427 X10 5.73886 0.00000 0.00000 -0.00020 -0.00020 5.73866 Y10 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z10 -0.39678 0.00000 0.00000 0.00002 -0.00003 -0.39682 X11 7.41225 0.00001 0.00000 0.00013 0.00012 7.41237 Y11 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61690 Z11 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X12 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y12 -0.83346 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z12 -0.34122 0.00003 0.00000 0.00008 0.00012 -0.34110 X13 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y13 -2.89493 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z13 -0.42619 -0.00002 0.00000 -0.00033 -0.00029 -0.42648 X14 -5.66762 0.00002 0.00000 0.00010 0.00010 -5.66752 Y14 0.38393 -0.00001 0.00000 -0.00005 -0.00007 0.38386 Z14 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X15 -7.41226 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y15 -0.61709 0.00001 0.00000 0.00022 0.00018 -0.61690 Z15 0.69937 -0.00001 0.00000 -0.00009 -0.00002 0.69936 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 0.39676 0.00000 0.00000 0.00000 0.00006 0.39681 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.616057D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H10|BMW09|10-Nov-2011|0||# fr eq=readisotopes rb3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,1.87945669,0.4410455,0.18057018|H,1.89032928,1.53193313,0.2255 4058|C,0.56030017,-0.21214604,0.49010185|H,0.24359915,0.05322735,1.509 23769|H,0.67351413,-1.30407638,0.47002938|C,-0.56029903,0.21214389,-0. 49009928|H,-0.67351217,1.30407429,-0.47002789|H,-0.24359837,-0.0532305 5,-1.50923505|C,2.99917555,-0.20316754,-0.1503274|H,3.03687254,-1.2893 8603,-0.20996822|H,3.92239341,0.32655153,-0.37010121|C,-1.87945627,-0. 44104559,-0.18056573|H,-1.89032904,-1.53193342,-0.22553121|C,-2.999176 78,0.20316965,0.15032208|H,-3.92239654,-0.32654773,0.37009198|H,-3.036 87445,1.2893886,0.20995377||Version=IA32W-G09RevB.01|State=1-A|HF=-234 .6117104|RMSD=2.419e-009|RMSF=1.375e-005|ZeroPoint=0.1429439|Thermal=0 .1429439|Dipole=-0.0000008,0.,-0.000002|DipoleDeriv=0.2082696,-0.01345 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LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 17:41:33 2011.