Entering Link 1 = C:\G09W\l1.exe PID= 1764. 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 09-Feb-2012 ****************************************** %rwf=COPE_PROD_ANTI_2_FREQ_JA2209.rwf %mem=400MB %NoSave %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\DFT631G\COPE_PROD _ANTI_1_FREQ_JA2209.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.87455 0.59933 0.01332 H 2.71521 1.48611 0.62399 H 3.8401 0.51645 -0.47868 C 1.93475 -0.33748 -0.11818 H 2.1395 -1.2087 -0.74392 C 0.57325 -0.29691 0.51978 H 0.48419 0.58919 1.16014 H 0.44935 -1.17271 1.17546 C -0.57325 -0.29691 -0.51978 H -0.44935 -1.17272 -1.17546 H -0.48419 0.58919 -1.16014 C -1.93475 -0.33748 0.11818 H -2.1395 -1.2087 0.74392 C -2.87455 0.59933 -0.01332 H -2.71521 1.48611 -0.62399 H -3.8401 0.51645 0.47868 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 2.874553 0.599331 0.013319 2 1 0 2.715212 1.486112 0.623988 3 1 0 3.840104 0.516451 -0.478677 4 6 0 1.934751 -0.337476 -0.118182 5 1 0 2.139503 -1.208696 -0.743915 6 6 0 0.573249 -0.296913 0.519783 7 1 0 0.484187 0.589193 1.160143 8 1 0 0.449351 -1.172714 1.175460 9 6 0 -0.573249 -0.296913 -0.519783 10 1 0 -0.449351 -1.172715 -1.175460 11 1 0 -0.484187 0.589193 -1.160144 12 6 0 -1.934751 -0.337476 0.118182 13 1 0 -2.139503 -1.208696 0.743915 14 6 0 -2.874553 0.599331 -0.013320 15 1 0 -2.715212 1.486112 -0.623988 16 1 0 -3.840104 0.516452 0.478678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088433 0.000000 3 H 1.086838 1.849728 0.000000 4 C 1.333465 2.117878 2.118848 0.000000 5 H 2.093481 3.076457 2.436909 1.092012 0.000000 6 C 2.521063 2.788914 3.511527 1.504105 2.209396 7 H 2.651256 2.463615 3.735398 2.144054 3.098050 8 H 3.220609 3.536609 4.133601 2.139520 2.557716 9 C 3.602054 3.911696 4.487865 2.540274 2.870646 10 H 3.949896 4.507974 4.662426 2.738504 2.624822 11 H 3.557844 3.771438 4.378262 2.792071 3.207710 12 C 4.900817 5.020306 5.868082 3.876714 4.254619 13 H 5.379915 5.553794 6.342441 4.254619 4.530290 14 C 5.749168 5.695438 6.731274 4.900817 5.379915 15 H 5.695438 5.571979 6.628237 5.020306 5.553794 16 H 6.731274 6.628237 7.739646 5.868082 6.342442 6 7 8 9 10 6 C 0.000000 7 H 1.096894 0.000000 8 H 1.101041 1.762318 0.000000 9 C 1.547629 2.173823 2.164853 0.000000 10 H 2.164853 3.070970 2.516841 1.101041 0.000000 11 H 2.173824 2.514255 3.070970 1.096895 1.762319 12 C 2.540274 2.792071 2.738504 1.504105 2.139520 13 H 2.870646 3.207709 2.624822 2.209396 2.557716 14 C 3.602054 3.557844 3.949896 2.521063 3.220609 15 H 3.911696 3.771438 4.507974 2.788914 3.536610 16 H 4.487866 4.378262 4.662425 3.511528 4.133602 11 12 13 14 15 11 H 0.000000 12 C 2.144054 0.000000 13 H 3.098050 1.092012 0.000000 14 C 2.651256 1.333465 2.093482 0.000000 15 H 2.463615 2.117878 3.076457 1.088433 0.000000 16 H 3.735399 2.118849 2.436910 1.086839 1.849728 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 2.874553 0.599331 0.013319 2 1 0 2.715212 1.486112 0.623988 3 1 0 3.840104 0.516451 -0.478677 4 6 0 1.934751 -0.337476 -0.118182 5 1 0 2.139503 -1.208696 -0.743915 6 6 0 0.573249 -0.296913 0.519783 7 1 0 0.484187 0.589193 1.160143 8 1 0 0.449351 -1.172714 1.175460 9 6 0 -0.573249 -0.296913 -0.519783 10 1 0 -0.449351 -1.172715 -1.175460 11 1 0 -0.484187 0.589193 -1.160144 12 6 0 -1.934751 -0.337476 0.118182 13 1 0 -2.139503 -1.208696 0.743915 14 6 0 -2.874553 0.599331 -0.013320 15 1 0 -2.715212 1.486112 -0.623988 16 1 0 -3.840104 0.516452 0.478678 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7774538 1.3830391 1.3455009 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 211.6610479175 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) = -234.611790553 A.U. after 13 cycles Convg = 0.6086D-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=19461520. 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= 6.57D+01 5.24D+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= 5.28D+00 6.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-02 3.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.93D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.27D-08 2.73D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 1.81D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 63.11 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 -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42847 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35968 -0.33975 Alpha occ. eigenvalues -- -0.32882 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10685 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12991 0.15200 0.17362 0.18027 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20476 0.24532 0.29823 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37848 0.50007 0.50148 0.52787 Alpha virt. eigenvalues -- 0.53738 0.54770 0.58096 0.60554 0.61208 Alpha virt. eigenvalues -- 0.65033 0.67136 0.67546 0.68902 0.70425 Alpha virt. eigenvalues -- 0.71493 0.74648 0.82794 0.84882 0.85621 Alpha virt. eigenvalues -- 0.86667 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94676 0.94780 0.96687 0.98188 1.12229 Alpha virt. eigenvalues -- 1.13597 1.21562 1.24005 1.27487 1.35303 Alpha virt. eigenvalues -- 1.44351 1.48254 1.52688 1.52800 1.62140 Alpha virt. eigenvalues -- 1.68756 1.70511 1.80173 1.85693 1.86611 Alpha virt. eigenvalues -- 1.92464 1.92960 1.98324 1.99668 2.05630 Alpha virt. eigenvalues -- 2.05661 2.14775 2.18878 2.24135 2.25401 Alpha virt. eigenvalues -- 2.34339 2.35166 2.43047 2.44991 2.52974 Alpha virt. eigenvalues -- 2.60311 2.61701 2.74829 2.81625 2.86272 Alpha virt. eigenvalues -- 2.93098 4.10224 4.13141 4.18580 4.32580 Alpha virt. eigenvalues -- 4.39051 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004061 0.368818 0.365699 0.687134 -0.047007 -0.032845 2 H 0.368818 0.573559 -0.043720 -0.035138 0.006128 -0.012183 3 H 0.365699 -0.043720 0.568619 -0.024982 -0.008282 0.004940 4 C 0.687134 -0.035138 -0.024982 4.772229 0.366144 0.385975 5 H -0.047007 0.006128 -0.008282 0.366144 0.611351 -0.057083 6 C -0.032845 -0.012183 0.004940 0.385975 -0.057083 5.057192 7 H -0.006361 0.006860 0.000060 -0.037138 0.005277 0.366392 8 H 0.000667 0.000165 -0.000214 -0.033919 -0.001810 0.365628 9 C -0.001345 0.000173 -0.000103 -0.040650 -0.002068 0.350948 10 H 0.000131 0.000020 0.000006 -0.002573 0.004481 -0.046303 11 H 0.001448 0.000069 -0.000044 0.000810 -0.000162 -0.036637 12 C -0.000014 -0.000008 0.000002 0.004141 -0.000021 -0.040650 13 H -0.000001 0.000000 0.000000 -0.000021 0.000004 -0.002068 14 C 0.000002 -0.000001 0.000000 -0.000014 -0.000001 -0.001345 15 H -0.000001 0.000000 0.000000 -0.000008 0.000000 0.000173 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006361 0.000667 -0.001345 0.000131 0.001448 -0.000014 2 H 0.006860 0.000165 0.000173 0.000020 0.000069 -0.000008 3 H 0.000060 -0.000214 -0.000103 0.000006 -0.000044 0.000002 4 C -0.037138 -0.033919 -0.040650 -0.002573 0.000810 0.004141 5 H 0.005277 -0.001810 -0.002068 0.004481 -0.000162 -0.000021 6 C 0.366392 0.365628 0.350948 -0.046303 -0.036637 -0.040650 7 H 0.587702 -0.035371 -0.036637 0.005782 -0.004905 0.000810 8 H -0.035371 0.605677 -0.046303 -0.004233 0.005782 -0.002573 9 C -0.036637 -0.046303 5.057192 0.365628 0.366392 0.385975 10 H 0.005782 -0.004233 0.365628 0.605677 -0.035371 -0.033919 11 H -0.004905 0.005782 0.366392 -0.035371 0.587702 -0.037138 12 C 0.000810 -0.002573 0.385975 -0.033919 -0.037138 4.772229 13 H -0.000162 0.004481 -0.057083 -0.001810 0.005277 0.366144 14 C 0.001448 0.000131 -0.032845 0.000667 -0.006361 0.687134 15 H 0.000069 0.000020 -0.012183 0.000165 0.006860 -0.035138 16 H -0.000044 0.000006 0.004940 -0.000214 0.000060 -0.024982 13 14 15 16 1 C -0.000001 0.000002 -0.000001 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000021 -0.000014 -0.000008 0.000002 5 H 0.000004 -0.000001 0.000000 0.000000 6 C -0.002068 -0.001345 0.000173 -0.000103 7 H -0.000162 0.001448 0.000069 -0.000044 8 H 0.004481 0.000131 0.000020 0.000006 9 C -0.057083 -0.032845 -0.012183 0.004940 10 H -0.001810 0.000667 0.000165 -0.000214 11 H 0.005277 -0.006361 0.006860 0.000060 12 C 0.366144 0.687134 -0.035138 -0.024982 13 H 0.611351 -0.047007 0.006128 -0.008282 14 C -0.047007 5.004061 0.368818 0.365699 15 H 0.006128 0.368818 0.573558 -0.043720 16 H -0.008282 0.365699 -0.043720 0.568619 Mulliken atomic charges: 1 1 C -0.340386 2 H 0.135256 3 H 0.138020 4 C -0.041992 5 H 0.123048 6 C -0.302031 7 H 0.146219 8 H 0.141867 9 C -0.302031 10 H 0.141866 11 H 0.146218 12 C -0.041992 13 H 0.123048 14 C -0.340386 15 H 0.135256 16 H 0.138020 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067110 4 C 0.081056 6 C -0.013946 9 C -0.013946 12 C 0.081056 14 C -0.067110 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.108866 2 H 0.017748 3 H 0.016184 4 C 0.074485 5 H -0.015463 6 C 0.102341 7 H -0.037953 8 H -0.048475 9 C 0.102342 10 H -0.048476 11 H -0.037953 12 C 0.074485 13 H -0.015463 14 C -0.108866 15 H 0.017748 16 H 0.016184 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074934 2 H 0.000000 3 H 0.000000 4 C 0.059022 5 H 0.000000 6 C 0.015913 7 H 0.000000 8 H 0.000000 9 C 0.015913 10 H 0.000000 11 H 0.000000 12 C 0.059022 13 H 0.000000 14 C -0.074934 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 912.0294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2611 Z= 0.0000 Tot= 0.2611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5449 YY= -36.7722 ZZ= -39.2240 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3646 YY= 1.4082 ZZ= -1.0436 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.5158 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.6586 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6706 YYZ= 0.0000 XYZ= 4.5915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.5639 YYYY= -121.3005 ZZZZ= -95.4284 XXXY= 0.0000 XXXZ= -34.4486 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4757 ZZZY= 0.0000 XXYY= -190.6063 XXZZ= -197.5871 YYZZ= -33.9826 XXYZ= 0.0000 YYXZ= 2.5375 ZZXY= 0.0000 N-N= 2.116610479175D+02 E-N=-9.652932066735D+02 KE= 2.322229591923D+02 Exact polarizability: 86.719 0.000 59.485 -5.047 0.000 43.135 Approx polarizability: 105.696 0.000 93.602 -5.435 0.000 60.176 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 --- -23.1909 -6.8534 -0.0007 -0.0006 -0.0005 9.6873 Low frequencies --- 75.0695 100.4013 110.5178 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 -- 75.0692 100.3910 110.1871 Red. masses -- 2.9599 1.9568 2.5010 Frc consts -- 0.0098 0.0116 0.0179 IR Inten -- 0.0224 0.0216 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.17 -0.04 0.02 0.02 0.10 0.07 -0.04 0.12 2 1 -0.33 0.19 -0.11 0.06 -0.15 0.36 0.12 -0.07 0.17 3 1 -0.16 0.31 -0.03 0.00 0.14 0.04 0.11 -0.13 0.22 4 6 0.00 -0.01 0.04 0.00 0.07 -0.13 -0.02 0.08 -0.03 5 1 0.15 -0.02 0.10 -0.04 0.24 -0.38 -0.06 0.09 -0.06 6 6 -0.01 -0.17 0.02 0.03 -0.08 -0.04 -0.05 0.16 -0.10 7 1 -0.09 -0.20 0.06 0.02 -0.15 0.04 -0.12 0.29 -0.30 8 1 0.03 -0.21 -0.04 0.14 -0.15 -0.11 -0.02 0.30 0.10 9 6 0.01 -0.17 -0.02 -0.03 -0.08 0.04 -0.05 -0.16 -0.10 10 1 -0.03 -0.21 0.04 -0.14 -0.15 0.11 -0.02 -0.30 0.10 11 1 0.09 -0.20 -0.06 -0.02 -0.15 -0.04 -0.12 -0.29 -0.30 12 6 0.00 -0.01 -0.04 0.00 0.07 0.13 -0.02 -0.08 -0.03 13 1 -0.15 -0.02 -0.10 0.04 0.24 0.38 -0.06 -0.09 -0.06 14 6 0.17 0.17 0.04 -0.02 0.02 -0.10 0.07 0.04 0.12 15 1 0.33 0.19 0.11 -0.06 -0.15 -0.36 0.12 0.07 0.17 16 1 0.16 0.31 0.03 0.00 0.14 -0.04 0.11 0.13 0.22 4 5 6 A A A Frequencies -- 217.5522 348.6983 416.0781 Red. masses -- 1.9097 2.6235 2.0485 Frc consts -- 0.0533 0.1879 0.2089 IR Inten -- 0.1970 0.0651 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.06 0.14 0.06 0.00 0.10 0.01 -0.06 2 1 -0.27 0.14 -0.17 0.01 0.18 -0.21 0.39 0.04 -0.03 3 1 0.07 0.03 0.28 0.24 -0.02 0.20 -0.02 -0.15 -0.28 4 6 0.07 -0.09 0.06 0.18 0.00 0.00 -0.01 0.10 0.10 5 1 0.26 -0.21 0.30 0.36 -0.12 0.22 -0.08 0.14 0.01 6 6 -0.02 -0.03 -0.13 0.09 -0.05 -0.07 -0.04 -0.08 0.08 7 1 -0.03 -0.02 -0.15 0.11 -0.07 -0.04 -0.21 -0.19 0.20 8 1 -0.11 0.00 -0.12 0.18 -0.06 -0.06 -0.01 -0.20 -0.09 9 6 -0.02 0.03 -0.13 -0.09 -0.05 0.07 0.04 -0.08 -0.08 10 1 -0.11 0.00 -0.12 -0.18 -0.06 0.06 0.01 -0.20 0.08 11 1 -0.03 0.02 -0.15 -0.11 -0.07 0.04 0.21 -0.19 -0.20 12 6 0.07 0.09 0.06 -0.18 0.00 0.00 0.01 0.10 -0.10 13 1 0.26 0.21 0.30 -0.36 -0.12 -0.22 0.08 0.14 -0.01 14 6 -0.05 -0.03 0.06 -0.14 0.06 0.00 -0.10 0.01 0.06 15 1 -0.27 -0.14 -0.17 -0.01 0.18 0.21 -0.39 0.04 0.03 16 1 0.07 -0.03 0.28 -0.24 -0.02 -0.20 0.02 -0.15 0.28 7 8 9 A A A Frequencies -- 437.3464 634.0747 663.1822 Red. masses -- 1.8296 1.4986 1.5034 Frc consts -- 0.2062 0.3550 0.3896 IR Inten -- 1.9736 5.9548 16.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.03 0.02 0.03 -0.01 -0.01 -0.02 0.01 2 1 0.28 0.15 -0.20 0.07 -0.15 0.26 -0.19 0.12 -0.23 3 1 0.08 -0.28 -0.02 -0.12 0.32 -0.34 0.18 -0.20 0.42 4 6 -0.02 0.10 0.08 0.10 -0.07 0.06 -0.05 0.05 -0.11 5 1 0.02 0.02 0.19 0.00 0.09 -0.20 0.03 -0.13 0.16 6 6 -0.09 -0.04 -0.04 0.03 0.00 0.04 0.03 0.01 0.06 7 1 -0.22 -0.19 0.15 0.08 0.13 -0.12 0.08 -0.05 0.15 8 1 -0.04 -0.19 -0.23 -0.09 0.13 0.19 0.22 -0.07 -0.01 9 6 -0.09 0.04 -0.04 -0.03 0.00 -0.04 0.03 -0.01 0.06 10 1 -0.04 0.19 -0.23 0.09 0.13 -0.19 0.22 0.07 -0.01 11 1 -0.22 0.19 0.15 -0.08 0.13 0.12 0.08 0.05 0.15 12 6 -0.02 -0.10 0.08 -0.10 -0.07 -0.06 -0.05 -0.05 -0.11 13 1 0.02 -0.02 0.19 0.00 0.09 0.20 0.03 0.13 0.16 14 6 0.10 -0.01 -0.03 -0.02 0.03 0.01 -0.01 0.02 0.01 15 1 0.28 -0.15 -0.20 -0.07 -0.15 -0.26 -0.19 -0.12 -0.23 16 1 0.08 0.28 -0.02 0.12 0.32 0.34 0.18 0.20 0.42 10 11 12 A A A Frequencies -- 789.9267 938.2949 938.8364 Red. masses -- 1.2231 1.6976 1.3433 Frc consts -- 0.4497 0.8806 0.6976 IR Inten -- 0.3635 23.6501 16.3592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.11 0.04 -0.04 0.03 -0.06 0.10 2 1 -0.11 -0.06 0.04 0.33 -0.09 0.25 -0.12 0.25 -0.38 3 1 0.00 0.14 -0.03 -0.04 -0.47 0.18 -0.22 0.18 -0.43 4 6 0.03 -0.04 0.01 -0.04 0.00 0.06 -0.02 0.02 -0.02 5 1 -0.07 -0.04 -0.02 0.03 0.06 0.01 0.02 0.01 0.01 6 6 0.02 0.08 0.01 0.10 0.00 -0.05 0.01 0.00 -0.02 7 1 0.13 -0.20 0.41 0.14 0.01 -0.07 0.03 0.00 -0.02 8 1 -0.10 -0.21 -0.40 0.10 0.01 -0.04 0.02 0.00 -0.01 9 6 -0.02 0.08 -0.01 0.10 0.00 -0.05 -0.01 0.00 0.02 10 1 0.10 -0.21 0.40 0.10 -0.01 -0.04 -0.02 0.00 0.01 11 1 -0.13 -0.20 -0.41 0.14 -0.01 -0.07 -0.03 0.00 0.02 12 6 -0.03 -0.04 -0.01 -0.04 0.00 0.06 0.02 0.02 0.02 13 1 0.07 -0.04 0.02 0.03 -0.06 0.01 -0.02 0.01 -0.01 14 6 0.00 -0.01 0.01 -0.11 -0.04 -0.04 -0.03 -0.06 -0.10 15 1 0.11 -0.06 -0.04 0.33 0.09 0.25 0.12 0.25 0.38 16 1 0.00 0.14 0.03 -0.04 0.47 0.18 0.22 0.18 0.43 13 14 15 A A A Frequencies -- 939.9690 957.7514 971.8969 Red. masses -- 1.6215 1.7394 1.4481 Frc consts -- 0.8441 0.9400 0.8059 IR Inten -- 34.9563 0.0910 4.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.10 0.09 -0.02 -0.02 -0.01 -0.03 -0.03 2 1 0.01 -0.25 0.34 -0.37 -0.06 -0.09 -0.19 -0.19 0.14 3 1 0.29 0.02 0.42 0.22 0.36 0.16 0.03 0.20 0.01 4 6 0.05 -0.03 -0.01 0.02 0.02 -0.07 -0.01 0.00 0.05 5 1 0.00 -0.03 -0.04 -0.16 -0.09 0.02 -0.28 -0.10 0.11 6 6 -0.09 -0.01 0.04 -0.06 -0.01 0.13 0.05 0.10 -0.03 7 1 -0.10 0.00 0.03 -0.24 0.02 0.05 -0.20 -0.10 0.21 8 1 -0.13 0.01 0.07 -0.04 0.00 0.15 0.21 -0.13 -0.30 9 6 -0.09 0.01 0.04 0.06 -0.01 -0.13 0.05 -0.10 -0.03 10 1 -0.13 -0.01 0.07 0.04 0.00 -0.15 0.21 0.13 -0.30 11 1 -0.10 0.00 0.03 0.24 0.02 -0.05 -0.20 0.10 0.21 12 6 0.05 0.03 -0.01 -0.02 0.02 0.07 -0.01 0.00 0.05 13 1 0.00 0.03 -0.04 0.16 -0.09 -0.02 -0.28 0.10 0.11 14 6 0.03 -0.06 -0.10 -0.09 -0.02 0.02 -0.01 0.03 -0.03 15 1 0.01 0.25 0.34 0.37 -0.06 0.09 -0.19 0.19 0.14 16 1 0.29 -0.02 0.42 -0.22 0.36 -0.16 0.03 -0.20 0.01 16 17 18 A A A Frequencies -- 1029.0495 1037.8373 1039.3559 Red. masses -- 2.5466 1.1736 1.1085 Frc consts -- 1.5889 0.7448 0.7055 IR Inten -- 5.6434 2.9912 17.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 2 1 0.04 -0.08 0.12 0.08 -0.19 0.28 -0.14 0.15 -0.26 3 1 -0.09 -0.04 -0.07 -0.06 0.18 -0.19 0.09 -0.10 0.19 4 6 -0.05 0.04 -0.02 -0.02 0.02 -0.04 0.02 -0.03 0.06 5 1 0.00 -0.18 0.32 0.16 -0.26 0.42 -0.24 0.27 -0.44 6 6 0.20 0.00 0.16 -0.05 0.01 -0.05 0.01 0.01 -0.01 7 1 0.23 0.03 0.13 -0.14 0.00 -0.06 0.00 -0.02 0.03 8 1 0.40 -0.01 0.17 -0.01 -0.02 -0.08 -0.02 0.00 -0.02 9 6 -0.20 0.00 -0.16 0.05 0.01 0.05 0.01 -0.01 -0.01 10 1 -0.40 -0.01 -0.17 0.01 -0.02 0.08 -0.02 0.00 -0.02 11 1 -0.23 0.03 -0.13 0.14 0.00 0.06 0.00 0.02 0.03 12 6 0.05 0.04 0.02 0.02 0.02 0.04 0.02 0.03 0.06 13 1 0.00 -0.18 -0.32 -0.16 -0.26 -0.42 -0.24 -0.27 -0.44 14 6 0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 15 1 -0.04 -0.08 -0.12 -0.08 -0.19 -0.28 -0.14 -0.15 -0.26 16 1 0.09 -0.04 0.07 0.06 0.18 0.19 0.09 0.10 0.19 19 20 21 A A A Frequencies -- 1098.3887 1189.5451 1255.2960 Red. masses -- 1.5347 2.0887 1.4582 Frc consts -- 1.0909 1.7414 1.3538 IR Inten -- 0.0356 1.7776 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.05 -0.03 -0.04 0.04 -0.02 -0.03 2 1 -0.21 -0.10 0.02 -0.25 -0.11 0.02 -0.13 -0.07 0.02 3 1 0.05 0.15 0.03 0.15 0.21 0.11 0.11 0.17 0.07 4 6 -0.02 0.02 0.10 -0.09 0.09 0.06 -0.07 0.06 0.05 5 1 -0.37 0.02 -0.02 -0.30 -0.02 0.15 -0.08 0.03 0.09 6 6 0.04 0.01 -0.10 0.07 -0.13 -0.04 0.02 -0.06 -0.04 7 1 -0.22 -0.01 -0.11 0.13 0.08 -0.32 0.51 0.01 -0.08 8 1 0.44 -0.01 -0.04 -0.11 0.07 0.19 -0.35 0.04 0.02 9 6 -0.04 0.01 0.10 0.07 0.13 -0.04 -0.02 -0.06 0.04 10 1 -0.44 -0.01 0.04 -0.11 -0.07 0.19 0.35 0.04 -0.02 11 1 0.22 -0.01 0.11 0.13 -0.08 -0.32 -0.51 0.01 0.08 12 6 0.02 0.02 -0.10 -0.09 -0.09 0.06 0.07 0.06 -0.05 13 1 0.37 0.02 0.02 -0.30 0.02 0.15 0.08 0.03 -0.09 14 6 -0.01 -0.03 0.03 0.05 0.03 -0.04 -0.04 -0.02 0.03 15 1 0.21 -0.10 -0.02 -0.25 0.11 0.02 0.13 -0.07 -0.02 16 1 -0.05 0.15 -0.03 0.15 -0.21 0.11 -0.11 0.17 -0.07 22 23 24 A A A Frequencies -- 1286.7932 1323.1847 1337.6411 Red. masses -- 1.2759 1.1031 1.2395 Frc consts -- 1.2448 1.1379 1.3067 IR Inten -- 5.9286 0.2305 1.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.02 0.02 0.00 -0.01 -0.07 -0.04 2 1 -0.05 -0.06 0.02 0.08 0.05 0.00 -0.26 -0.16 0.02 3 1 0.02 0.10 -0.01 0.04 0.08 0.03 -0.01 -0.02 -0.02 4 6 -0.01 0.00 0.05 -0.03 0.00 0.00 -0.01 0.04 0.04 5 1 0.16 0.10 -0.04 -0.11 -0.06 0.05 0.54 0.27 -0.09 6 6 -0.09 0.00 -0.04 -0.01 0.05 -0.01 -0.01 0.02 0.01 7 1 0.39 -0.02 0.06 0.52 -0.03 0.18 -0.03 0.00 0.04 8 1 0.52 0.01 0.10 -0.36 -0.01 -0.16 0.13 0.00 0.01 9 6 -0.09 0.00 -0.04 -0.01 -0.05 -0.01 0.01 0.02 -0.01 10 1 0.52 -0.01 0.10 -0.36 0.01 -0.16 -0.13 0.00 -0.01 11 1 0.39 0.02 0.06 0.52 0.03 0.18 0.03 0.00 -0.04 12 6 -0.01 0.00 0.05 -0.03 0.00 0.00 0.01 0.04 -0.04 13 1 0.16 -0.10 -0.04 -0.11 0.06 0.05 -0.54 0.27 0.09 14 6 0.01 0.02 -0.02 0.02 -0.02 0.00 0.01 -0.07 0.04 15 1 -0.05 0.06 0.02 0.08 -0.05 0.00 0.26 -0.16 -0.02 16 1 0.02 -0.10 -0.01 0.04 -0.08 0.03 0.01 -0.02 0.02 25 26 27 A A A Frequencies -- 1343.5366 1382.7199 1473.9100 Red. masses -- 1.2675 1.4108 1.1814 Frc consts -- 1.3480 1.5892 1.5122 IR Inten -- 0.5160 0.5689 1.5474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.04 0.01 0.01 0.00 -0.01 -0.02 -0.01 2 1 -0.26 -0.16 0.02 0.13 0.05 0.00 0.37 0.13 -0.10 3 1 0.00 -0.03 0.00 0.03 0.12 0.02 0.14 0.40 0.18 4 6 -0.02 0.05 0.03 -0.01 -0.03 0.00 -0.07 -0.04 0.01 5 1 0.51 0.25 -0.06 0.00 -0.03 0.00 0.17 0.06 -0.05 6 6 0.03 0.03 0.01 -0.13 0.01 0.00 0.03 0.01 0.02 7 1 -0.01 -0.01 0.07 0.43 -0.04 0.14 -0.09 0.10 -0.14 8 1 -0.25 0.00 -0.08 0.46 0.02 0.13 0.02 -0.11 -0.16 9 6 0.03 -0.03 0.01 0.13 0.01 0.00 -0.03 0.01 -0.02 10 1 -0.25 0.00 -0.08 -0.46 0.02 -0.13 -0.02 -0.11 0.16 11 1 -0.01 0.01 0.07 -0.43 -0.04 -0.14 0.09 0.10 0.14 12 6 -0.02 -0.05 0.03 0.01 -0.03 0.00 0.07 -0.04 -0.01 13 1 0.51 -0.25 -0.06 0.00 -0.03 0.00 -0.17 0.06 0.05 14 6 -0.01 0.07 -0.04 -0.01 0.01 0.00 0.01 -0.02 0.01 15 1 -0.26 0.16 0.02 -0.13 0.05 0.00 -0.37 0.13 0.10 16 1 0.00 0.03 0.00 -0.03 0.12 -0.02 -0.14 0.40 -0.18 28 29 30 A A A Frequencies -- 1476.6045 1507.9387 1522.0872 Red. masses -- 1.1786 1.1106 1.1074 Frc consts -- 1.5141 1.4879 1.5116 IR Inten -- 0.1425 2.1335 4.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 2 1 -0.39 -0.13 0.11 0.12 0.03 -0.03 -0.08 -0.02 0.02 3 1 -0.14 -0.42 -0.19 0.04 0.14 0.06 -0.02 -0.09 -0.03 4 6 0.07 0.04 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 5 1 -0.18 -0.06 0.05 0.06 0.01 0.00 -0.02 0.00 -0.01 6 6 -0.03 -0.01 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.06 7 1 0.10 -0.06 0.09 -0.14 -0.30 0.36 0.11 0.31 -0.37 8 1 -0.04 0.07 0.09 -0.09 0.30 0.34 0.06 -0.31 -0.37 9 6 -0.03 0.01 -0.01 -0.03 0.00 0.05 -0.02 0.00 0.06 10 1 -0.04 -0.07 0.09 0.09 0.30 -0.34 0.06 0.31 -0.37 11 1 0.10 0.06 0.09 0.14 -0.30 -0.36 0.11 -0.31 -0.37 12 6 0.07 -0.04 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 13 1 -0.18 0.06 0.05 -0.06 0.01 0.00 -0.02 0.00 -0.01 14 6 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.39 0.13 0.11 -0.12 0.03 0.03 -0.08 0.02 0.02 16 1 -0.14 0.42 -0.19 -0.04 0.14 -0.06 -0.02 0.09 -0.03 31 32 33 A A A Frequencies -- 1731.9617 1734.8634 3013.4083 Red. masses -- 4.4365 4.5029 1.0638 Frc consts -- 7.8410 7.9850 5.6916 IR Inten -- 4.7295 13.5508 12.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.18 0.02 -0.19 -0.18 -0.02 0.00 0.00 0.00 2 1 -0.32 0.02 0.16 0.32 -0.03 -0.16 0.00 0.01 0.00 3 1 0.08 -0.25 -0.19 -0.08 0.24 0.19 0.00 0.00 0.00 4 6 -0.23 -0.18 0.00 0.24 0.18 0.00 0.00 0.00 0.00 5 1 0.26 -0.01 -0.13 -0.26 0.01 0.13 0.00 -0.02 -0.01 6 6 0.03 0.02 -0.01 -0.05 -0.02 0.01 -0.01 -0.02 0.04 7 1 -0.10 -0.02 0.03 0.14 0.02 -0.02 0.02 -0.23 -0.15 8 1 0.10 0.00 -0.02 -0.07 0.00 0.02 0.07 0.52 -0.38 9 6 -0.03 0.02 0.01 -0.05 0.02 0.01 0.01 -0.02 -0.04 10 1 -0.10 0.00 0.02 -0.07 0.00 0.02 -0.07 0.52 0.38 11 1 0.10 -0.02 -0.03 0.14 -0.02 -0.02 -0.02 -0.23 0.15 12 6 0.23 -0.18 0.00 0.23 -0.18 0.00 0.00 0.00 0.00 13 1 -0.26 -0.01 0.13 -0.26 -0.01 0.13 0.00 -0.02 0.01 14 6 -0.19 0.18 -0.02 -0.19 0.18 -0.02 0.00 0.00 0.00 15 1 0.32 0.02 -0.16 0.32 0.03 -0.16 0.00 0.01 0.00 16 1 -0.08 -0.25 0.19 -0.08 -0.24 0.19 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3015.3988 3070.5224 3086.4227 Red. masses -- 1.0707 1.0900 1.0986 Frc consts -- 5.7359 6.0548 6.1661 IR Inten -- 42.0434 9.9679 26.3821 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 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 -0.01 0.06 0.05 0.02 -0.09 -0.07 6 6 0.01 0.03 -0.04 0.00 0.05 0.03 0.00 -0.06 -0.02 7 1 -0.01 0.13 0.08 0.06 -0.56 -0.40 -0.05 0.52 0.37 8 1 -0.08 -0.55 0.40 -0.02 -0.10 0.09 0.03 0.20 -0.16 9 6 0.01 -0.03 -0.04 0.00 -0.05 0.03 0.00 -0.06 0.02 10 1 -0.08 0.55 0.40 -0.02 0.10 0.09 -0.03 0.20 0.16 11 1 -0.01 -0.13 0.08 0.06 0.56 -0.40 0.05 0.52 -0.37 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 -0.01 -0.06 0.05 -0.02 -0.09 0.07 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 -0.01 0.01 -0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3134.7165 3135.1663 3156.1936 Red. masses -- 1.0839 1.0842 1.0656 Frc consts -- 6.2750 6.2786 6.2542 IR Inten -- 17.0635 43.7763 10.3483 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 0.03 0.04 0.01 2 1 0.01 -0.06 -0.05 -0.01 0.07 0.05 0.09 -0.45 -0.31 3 1 -0.14 0.01 0.07 0.14 -0.02 -0.07 -0.37 0.04 0.19 4 6 -0.01 0.05 0.03 0.01 -0.05 -0.03 0.00 -0.01 -0.01 5 1 0.13 -0.54 -0.39 -0.13 0.54 0.38 -0.03 0.12 0.09 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 -0.04 -0.01 0.08 0.06 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.05 -0.04 0.00 0.01 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.01 -0.01 0.05 0.04 0.00 -0.01 -0.01 11 1 0.01 0.06 -0.04 0.01 0.08 -0.06 0.00 0.00 0.00 12 6 -0.01 -0.05 0.03 -0.01 -0.05 0.03 0.00 0.01 -0.01 13 1 0.13 0.54 -0.39 0.13 0.54 -0.38 -0.03 -0.12 0.09 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 0.01 15 1 0.01 0.06 -0.05 0.01 0.07 -0.05 0.09 0.44 -0.31 16 1 -0.14 -0.01 0.07 -0.14 -0.02 0.07 -0.37 -0.04 0.19 40 41 42 A A A Frequencies -- 3156.4686 3234.3077 3234.4191 Red. masses -- 1.0659 1.1156 1.1156 Frc consts -- 6.2568 6.8760 6.8763 IR Inten -- 3.3019 34.6245 10.3238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 0.05 -0.03 -0.04 -0.05 0.03 0.04 2 1 -0.09 0.44 0.31 -0.06 0.35 0.24 0.06 -0.36 -0.24 3 1 0.36 -0.04 -0.19 -0.48 0.04 0.25 0.50 -0.04 -0.25 4 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.03 -0.12 -0.09 -0.01 0.06 0.04 0.01 -0.06 -0.04 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 0.01 0.00 -0.01 -0.01 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 12 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.03 -0.12 0.09 -0.01 -0.06 0.04 -0.01 -0.06 0.04 14 6 0.03 -0.04 0.01 0.05 0.03 -0.04 0.05 0.03 -0.04 15 1 0.09 0.45 -0.31 -0.06 -0.36 0.24 -0.06 -0.35 0.24 16 1 -0.37 -0.04 0.19 -0.50 -0.04 0.25 -0.48 -0.04 0.25 ------------------- - 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 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 141.244201304.909711341.31545 X 0.99999 0.00000 -0.00381 Y 0.00000 1.00000 0.00000 Z 0.00381 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61322 0.06638 0.06457 Rotational constants (GHZ): 12.77745 1.38304 1.34550 Zero-point vibrational energy 374114.1 (Joules/Mol) 89.41541 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.01 144.44 158.53 313.01 501.70 (Kelvin) 598.64 629.24 912.29 954.17 1136.53 1350.00 1350.77 1352.40 1377.99 1398.34 1480.57 1493.21 1495.40 1580.33 1711.49 1806.09 1851.41 1903.77 1924.56 1933.05 1989.42 2120.63 2124.50 2169.58 2189.94 2491.90 2496.08 4335.62 4338.48 4417.79 4440.67 4510.15 4510.80 4541.05 4541.45 4653.44 4653.60 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149824 Thermal correction to Enthalpy= 0.150768 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469298 Sum of electronic and thermal Energies= -234.461966 Sum of electronic and thermal Enthalpies= -234.461022 Sum of electronic and thermal Free Energies= -234.500862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.016 25.463 83.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.005 Vibrational 92.239 19.502 17.715 Vibration 1 0.599 1.966 4.016 Vibration 2 0.604 1.949 3.447 Vibration 3 0.606 1.941 3.266 Vibration 4 0.646 1.814 1.979 Vibration 5 0.726 1.578 1.172 Vibration 6 0.779 1.435 0.905 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.947383D-51 -51.023474 -117.485891 Total V=0 0.329914D+15 14.518401 33.429853 Vib (Bot) 0.182113D-63 -63.739659 -146.765989 Vib (Bot) 1 0.274542D+01 0.438608 1.009933 Vib (Bot) 2 0.204413D+01 0.310509 0.714972 Vib (Bot) 3 0.185869D+01 0.269207 0.619872 Vib (Bot) 4 0.910153D+00 -0.040886 -0.094143 Vib (Bot) 5 0.529556D+00 -0.276088 -0.635716 Vib (Bot) 6 0.423272D+00 -0.373380 -0.859740 Vib (Bot) 7 0.396106D+00 -0.402188 -0.926073 Vib (V=0) 0.634185D+02 1.802216 4.149756 Vib (V=0) 1 0.329058D+01 0.517272 1.191062 Vib (V=0) 2 0.260439D+01 0.415706 0.957199 Vib (V=0) 3 0.242477D+01 0.384670 0.885735 Vib (V=0) 4 0.153845D+01 0.187083 0.430775 Vib (V=0) 5 0.122831D+01 0.089307 0.205636 Vib (V=0) 6 0.115510D+01 0.062621 0.144189 Vib (V=0) 7 0.113789D+01 0.056099 0.129173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177987D+06 5.250387 12.089464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010347 -0.000012148 -0.000018919 2 1 0.000003813 0.000001645 -0.000000315 3 1 0.000004651 0.000004952 -0.000003641 4 6 0.000011851 0.000022045 -0.000017409 5 1 -0.000006943 -0.000008890 -0.000001303 6 6 -0.000006184 -0.000007752 0.000027677 7 1 0.000002047 0.000000814 -0.000007986 8 1 -0.000001537 -0.000000626 -0.000003926 9 6 0.000006253 -0.000007991 -0.000028188 10 1 0.000001489 -0.000000233 0.000004185 11 1 -0.000002064 0.000000518 0.000008234 12 6 -0.000011899 0.000022174 0.000017263 13 1 0.000006930 -0.000008851 0.000001323 14 6 0.000009877 -0.000012498 0.000019643 15 1 -0.000003736 0.000001897 0.000000055 16 1 -0.000004202 0.000004945 0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028188 RMS 0.000010663 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 --- 0.00062 0.00075 0.00120 0.00358 0.01166 Eigenvalues --- 0.01315 0.01380 0.02817 0.02872 0.03556 Eigenvalues --- 0.04621 0.04795 0.05883 0.06307 0.06865 Eigenvalues --- 0.07361 0.08307 0.08516 0.09498 0.11019 Eigenvalues --- 0.13471 0.14186 0.14490 0.17277 0.17589 Eigenvalues --- 0.20451 0.21010 0.24229 0.30871 0.43257 Eigenvalues --- 0.51114 0.57576 0.59056 0.69626 0.75982 Eigenvalues --- 0.77655 0.83814 0.84987 0.95312 0.96606 Eigenvalues --- 1.48221 1.48248 Angle between quadratic step and forces= 75.39 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.43212 -0.00001 0.00000 0.00000 0.00000 5.43212 Y1 1.13257 -0.00001 0.00000 -0.00007 -0.00006 1.13251 Z1 0.02517 -0.00002 0.00000 -0.00009 -0.00010 0.02507 X2 5.13101 0.00000 0.00000 0.00010 0.00010 5.13111 Y2 2.80834 0.00000 0.00000 -0.00004 -0.00004 2.80830 Z2 1.17917 0.00000 0.00000 -0.00008 -0.00009 1.17908 X3 7.25674 0.00000 0.00000 0.00003 0.00003 7.25678 Y3 0.97595 0.00000 0.00000 -0.00007 -0.00007 0.97588 Z3 -0.90457 0.00000 0.00000 -0.00005 -0.00006 -0.90463 X4 3.65615 0.00001 0.00000 -0.00006 -0.00006 3.65609 Y4 -0.63774 0.00002 0.00000 -0.00001 0.00000 -0.63774 Z4 -0.22333 -0.00002 0.00000 0.00004 0.00004 -0.22329 X5 4.04307 -0.00001 0.00000 -0.00023 -0.00023 4.04285 Y5 -2.28410 -0.00001 0.00000 -0.00020 -0.00020 -2.28430 Z5 -1.40580 0.00000 0.00000 0.00023 0.00022 -1.40557 X6 1.08328 -0.00001 0.00000 -0.00007 -0.00007 1.08322 Y6 -0.56108 -0.00001 0.00000 0.00008 0.00008 -0.56101 Z6 0.98225 0.00003 0.00000 0.00010 0.00010 0.98235 X7 0.91498 0.00000 0.00000 -0.00009 -0.00009 0.91489 Y7 1.11341 0.00000 0.00000 0.00019 0.00019 1.11360 Z7 2.19235 -0.00001 0.00000 -0.00008 -0.00008 2.19227 X8 0.84915 0.00000 0.00000 -0.00020 -0.00019 0.84896 Y8 -2.21611 0.00000 0.00000 0.00011 0.00011 -2.21599 Z8 2.22130 0.00000 0.00000 0.00010 0.00010 2.22140 X9 -1.08328 0.00001 0.00000 0.00007 0.00007 -1.08322 Y9 -0.56108 -0.00001 0.00000 0.00008 0.00008 -0.56101 Z9 -0.98225 -0.00003 0.00000 -0.00010 -0.00010 -0.98235 X10 -0.84915 0.00000 0.00000 0.00020 0.00019 -0.84896 Y10 -2.21611 0.00000 0.00000 0.00011 0.00011 -2.21600 Z10 -2.22130 0.00000 0.00000 -0.00010 -0.00010 -2.22140 X11 -0.91498 0.00000 0.00000 0.00009 0.00009 -0.91489 Y11 1.11341 0.00000 0.00000 0.00019 0.00019 1.11360 Z11 -2.19235 0.00001 0.00000 0.00008 0.00008 -2.19227 X12 -3.65615 -0.00001 0.00000 0.00006 0.00006 -3.65609 Y12 -0.63774 0.00002 0.00000 -0.00001 0.00000 -0.63774 Z12 0.22333 0.00002 0.00000 -0.00004 -0.00004 0.22329 X13 -4.04307 0.00001 0.00000 0.00023 0.00023 -4.04285 Y13 -2.28410 -0.00001 0.00000 -0.00020 -0.00020 -2.28430 Z13 1.40580 0.00000 0.00000 -0.00023 -0.00022 1.40557 X14 -5.43212 0.00001 0.00000 0.00000 0.00000 -5.43212 Y14 1.13257 -0.00001 0.00000 -0.00006 -0.00006 1.13251 Z14 -0.02517 0.00002 0.00000 0.00010 0.00011 -0.02507 X15 -5.13101 0.00000 0.00000 -0.00010 -0.00010 -5.13111 Y15 2.80834 0.00000 0.00000 -0.00004 -0.00004 2.80830 Z15 -1.17917 0.00000 0.00000 0.00008 0.00008 -1.17908 X16 -7.25674 0.00000 0.00000 -0.00003 -0.00003 -7.25678 Y16 0.97595 0.00000 0.00000 -0.00007 -0.00007 0.97588 Z16 0.90457 0.00000 0.00000 0.00004 0.00006 0.90463 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.082392D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RB3LYP|6-31G(d)|C6H10|JA2209|09-Feb-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.8 74553,0.599331,0.013319|H,2.715212,1.486112,0.623988|H,3.840104,0.5164 51,-0.478677|C,1.934751,-0.337476,-0.118182|H,2.139503,-1.208696,-0.74 3915|C,0.573249,-0.296913,0.519783|H,0.484187,0.589193,1.160143|H,0.44 9351,-1.172714,1.17546|C,-0.573249,-0.296913,-0.519783|H,-0.449351,-1. 172715,-1.17546|H,-0.484187,0.589193,-1.160144|C,-1.934751,-0.337476,0 .118182|H,-2.139503,-1.208696,0.743915|C,-2.874553,0.599331,-0.01332|H ,-2.715212,1.486112,-0.623988|H,-3.840104,0.516452,0.478678||Version=I A32W-G09RevB.01|State=1-A|HF=-234.6117906|RMSD=6.086e-009|RMSF=1.066e- 005|ZeroPoint=0.1424925|Thermal=0.1498241|Dipole=0.0000004,-0.1027382, 0.0000008|DipoleDeriv=-0.1399944,-0.0135427,-0.1268708,-0.0141462,-0.0 466286,0.1668979,-0.0877303,0.1540865,-0.1399749,0.0440063,0.0308841,0 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:49:45 2012.