Entering Link 1 = C:\G09W\l1.exe PID= 1696. 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 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\REACT_Ci_DFTFinal_freq.chk ------------------------------------ # freq b3lyp/6-31g 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=6,11=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; ---------------------- react_Ci_DFTFinal_freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00828 0.20293 0.15077 H 3.0474 1.28835 0.21152 H 3.93192 -0.3245 0.37005 C 1.88414 -0.44289 -0.18101 H 1.89015 -1.5335 -0.22899 C 0.56347 0.21432 -0.49088 H 0.67533 1.3068 -0.4643 H 0.24492 -0.04676 -1.51113 C -0.56355 -0.21469 0.49099 H -0.245 0.04622 1.51125 H -0.67556 -1.30715 0.46426 C -1.88407 0.4429 0.18114 H -1.88983 1.53351 0.22914 C -3.00829 -0.2026 -0.15094 H -3.9317 0.32514 -0.37037 H -3.04761 -1.288 -0.21183 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 3.008283 0.202930 0.150768 2 1 0 3.047400 1.288349 0.211516 3 1 0 3.931921 -0.324498 0.370054 4 6 0 1.884142 -0.442885 -0.181010 5 1 0 1.890148 -1.533497 -0.228991 6 6 0 0.563470 0.214321 -0.490880 7 1 0 0.675333 1.306801 -0.464303 8 1 0 0.244919 -0.046764 -1.511127 9 6 0 -0.563549 -0.214692 0.490991 10 1 0 -0.245001 0.046215 1.511249 11 1 0 -0.675556 -1.307151 0.464257 12 6 0 -1.884065 0.442902 0.181140 13 1 0 -1.889827 1.533515 0.229141 14 6 0 -3.008286 -0.202595 -0.150942 15 1 0 -3.931702 0.325141 -0.370371 16 1 0 -3.047606 -1.287999 -0.211830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087821 0.000000 3 H 1.085990 1.846290 0.000000 4 C 1.338226 2.122361 2.123932 0.000000 5 H 2.099911 3.081573 2.447320 1.091683 0.000000 6 C 2.527638 2.795855 3.518238 1.507354 2.209871 7 H 2.653205 2.466531 3.736663 2.145431 3.098134 8 H 3.234258 3.550201 4.148490 2.147831 2.561450 9 C 3.612222 3.921249 4.498437 2.548500 2.877195 10 H 3.529777 3.751281 4.345852 2.763370 3.175341 11 H 3.993656 4.545426 4.712040 2.777657 2.667332 12 C 4.898325 5.003504 5.869437 3.887822 4.280075 13 H 5.076227 4.943342 6.112677 4.279862 4.889239 14 C 6.037763 6.247049 6.960802 4.898417 5.076617 15 H 6.960598 7.069245 7.925076 5.869393 6.112975 16 H 6.247251 6.630679 7.069705 5.003730 4.943883 6 7 8 9 10 6 C 0.000000 7 H 1.098513 0.000000 8 H 1.100247 1.764436 0.000000 9 C 1.555087 2.182282 2.165709 0.000000 10 H 2.165735 2.517717 3.063238 1.100215 0.000000 11 H 2.182281 3.085428 2.517536 1.098511 1.764418 12 C 2.548389 2.777308 2.763352 1.507382 2.147809 13 H 2.877041 2.666891 3.175366 2.209933 2.561506 14 C 3.612037 3.993184 3.529550 2.527639 3.234274 15 H 4.498152 4.711396 4.345549 3.518212 4.148501 16 H 3.921059 4.544998 3.750941 2.795798 3.550173 11 12 13 14 15 11 H 0.000000 12 C 2.145539 0.000000 13 H 3.098244 1.091684 0.000000 14 C 2.653326 1.338214 2.099879 0.000000 15 H 3.736773 2.123876 2.447210 1.085980 0.000000 16 H 2.466594 2.122328 3.081534 1.087822 1.846343 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 3.008283 0.202930 0.150768 2 1 0 3.047400 1.288349 0.211516 3 1 0 3.931921 -0.324498 0.370054 4 6 0 1.884142 -0.442885 -0.181010 5 1 0 1.890148 -1.533497 -0.228991 6 6 0 0.563470 0.214321 -0.490880 7 1 0 0.675333 1.306801 -0.464303 8 1 0 0.244919 -0.046764 -1.511127 9 6 0 -0.563549 -0.214692 0.490991 10 1 0 -0.245001 0.046215 1.511249 11 1 0 -0.675556 -1.307151 0.464257 12 6 0 -1.884065 0.442902 0.181140 13 1 0 -1.889827 1.533515 0.229141 14 6 0 -3.008286 -0.202595 -0.150942 15 1 0 -3.931702 0.325141 -0.370371 16 1 0 -3.047606 -1.287999 -0.211830 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2208773 1.3272767 1.3069438 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9932076081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4908250. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559704392 A.U. after 13 cycles Convg = 0.2225D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4654535. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D+01 5.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D+00 5.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-12 4.86D-07. 2 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-15 8.79D-09. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 62.38 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18546 -10.18544 -10.18322 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81135 -0.77187 -0.71270 -0.63345 Alpha occ. eigenvalues -- -0.55830 -0.54957 -0.47721 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40366 -0.40282 -0.38151 -0.35139 -0.33866 Alpha occ. eigenvalues -- -0.32997 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01854 0.02598 0.10948 0.11309 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15757 0.18698 0.18721 Alpha virt. eigenvalues -- 0.19159 0.20511 0.24122 0.29705 0.31281 Alpha virt. eigenvalues -- 0.37514 0.37801 0.51111 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55114 0.56897 0.59164 0.62529 0.62967 Alpha virt. eigenvalues -- 0.66085 0.67258 0.70886 0.71117 0.71904 Alpha virt. eigenvalues -- 0.76221 0.79260 0.81435 0.85462 0.87025 Alpha virt. eigenvalues -- 0.90302 0.90668 0.94146 0.95229 0.96392 Alpha virt. eigenvalues -- 0.96973 0.99075 1.00343 1.03522 1.14081 Alpha virt. eigenvalues -- 1.22038 1.23454 1.36518 1.37180 1.41507 Alpha virt. eigenvalues -- 1.61959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999709 0.374868 0.365956 0.648067 -0.045453 -0.038236 2 H 0.374868 0.585083 -0.041591 -0.040177 0.005557 -0.011377 3 H 0.365956 -0.041591 0.581270 -0.026322 -0.007371 0.004760 4 C 0.648067 -0.040177 -0.026322 4.860333 0.370666 0.346889 5 H -0.045453 0.005557 -0.007371 0.370666 0.608991 -0.053860 6 C -0.038236 -0.011377 0.004760 0.346889 -0.053860 5.139095 7 H -0.005176 0.006151 0.000114 -0.044670 0.005021 0.374518 8 H 0.000852 0.000182 -0.000208 -0.036516 -0.002136 0.366610 9 C -0.001158 0.000190 -0.000107 -0.043415 -0.002138 0.303369 10 H 0.001681 0.000071 -0.000053 0.000639 -0.000237 -0.046758 11 H 0.000086 0.000016 0.000008 -0.001584 0.003891 -0.041861 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043424 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002140 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001159 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 7 8 9 10 11 12 1 C -0.005176 0.000852 -0.001158 0.001681 0.000086 -0.000072 2 H 0.006151 0.000182 0.000190 0.000071 0.000016 -0.000004 3 H 0.000114 -0.000208 -0.000107 -0.000053 0.000008 0.000002 4 C -0.044670 -0.036516 -0.043415 0.000639 -0.001584 0.004858 5 H 0.005021 -0.002136 -0.002138 -0.000237 0.003891 0.000060 6 C 0.374518 0.366610 0.303369 -0.046758 -0.041861 -0.043424 7 H 0.608838 -0.036544 -0.041871 -0.004788 0.005277 -0.001586 8 H -0.036544 0.606917 -0.046761 0.006209 -0.004792 0.000639 9 C -0.041871 -0.046761 5.139070 0.366610 0.374509 0.346902 10 H -0.004788 0.006209 0.366610 0.606914 -0.036547 -0.036518 11 H 0.005277 -0.004792 0.374509 -0.036547 0.608832 -0.044652 12 C -0.001586 0.000639 0.346902 -0.036518 -0.044652 4.860338 13 H 0.003894 -0.000237 -0.053854 -0.002135 0.005019 0.370669 14 C 0.000087 0.001681 -0.038240 0.000853 -0.005176 0.648059 15 H 0.000008 -0.000053 0.004761 -0.000208 0.000114 -0.026327 16 H 0.000016 0.000071 -0.011377 0.000182 0.006149 -0.040181 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 0.000002 -0.000004 5 H 0.000004 0.000001 0.000000 -0.000001 6 C -0.002140 -0.001159 -0.000107 0.000190 7 H 0.003894 0.000087 0.000008 0.000016 8 H -0.000237 0.001681 -0.000053 0.000071 9 C -0.053854 -0.038240 0.004761 -0.011377 10 H -0.002135 0.000853 -0.000208 0.000182 11 H 0.005019 -0.005176 0.000114 0.006149 12 C 0.370669 0.648059 -0.026327 -0.040181 13 H 0.608984 -0.045456 -0.007373 0.005557 14 C -0.045456 4.999707 0.365958 0.374873 15 H -0.007373 0.365958 0.581270 -0.041584 16 H 0.005557 0.374873 -0.041584 0.585076 Mulliken atomic charges: 1 1 C -0.301124 2 H 0.121032 3 H 0.123542 4 C -0.038752 5 H 0.117005 6 C -0.296508 7 H 0.130711 8 H 0.144086 9 C -0.296488 10 H 0.144086 11 H 0.130710 12 C -0.038764 13 H 0.117008 14 C -0.301116 15 H 0.123539 16 H 0.121033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056549 4 C 0.078253 6 C -0.021712 9 C -0.021693 12 C 0.078244 14 C -0.056544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121381 2 H 0.025716 3 H 0.019613 4 C 0.064219 5 H -0.006294 6 C 0.085140 7 H -0.032666 8 H -0.034352 9 C 0.085136 10 H -0.034340 11 H -0.032669 12 C 0.064213 13 H -0.006286 14 C -0.121385 15 H 0.019617 16 H 0.025721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076052 2 H 0.000000 3 H 0.000000 4 C 0.057924 5 H 0.000000 6 C 0.018122 7 H 0.000000 8 H 0.000000 9 C 0.018127 10 H 0.000000 11 H 0.000000 12 C 0.057927 13 H 0.000000 14 C -0.076048 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.2155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5761 YY= -35.9995 ZZ= -40.7611 XY= -0.1834 XZ= 1.1420 YZ= 0.4171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1305 YY= 2.4461 ZZ= -2.3155 XY= -0.1834 XZ= 1.1420 YZ= 0.4171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 0.0003 ZZZ= 0.0004 XYY= -0.0006 XXY= 0.0016 XXZ= -0.0028 XZZ= -0.0009 YZZ= -0.0005 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5238 YYYY= -100.9657 ZZZZ= -84.2578 XXXY= -7.5609 XXXZ= 27.8577 YYYX= 1.1505 YYYZ= 1.0233 ZZZX= -0.2688 ZZZY= 0.8128 XXYY= -188.7801 XXZZ= -218.0877 YYZZ= -33.5350 XXYZ= 0.4047 YYXZ= 0.4902 ZZXY= -0.0228 N-N= 2.109932076081D+02 E-N=-9.647258679566D+02 KE= 2.331486541067D+02 Exact polarizability: 92.221 8.312 58.262 10.563 2.852 36.644 Approx polarizability: 115.992 19.800 84.788 18.516 7.290 49.458 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 --- -9.1892 0.0006 0.0007 0.0009 3.6151 13.2969 Low frequencies --- 72.0026 80.0324 116.8750 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 -- 72.0025 80.0324 116.8681 Red. masses -- 2.7288 2.6324 2.4456 Frc consts -- 0.0083 0.0099 0.0197 IR Inten -- 0.0220 0.1089 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.22 -0.04 0.18 0.00 0.12 -0.01 -0.10 2 1 -0.12 -0.02 0.44 -0.17 0.19 -0.13 0.22 -0.01 -0.27 3 1 -0.07 -0.01 0.26 0.02 0.32 0.10 0.10 -0.06 -0.12 4 6 0.03 0.00 -0.10 0.05 0.00 0.06 0.03 0.03 0.13 5 1 0.09 0.01 -0.31 0.18 -0.01 0.19 -0.06 0.02 0.29 6 6 0.03 0.00 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.03 0.00 -0.12 -0.12 -0.17 -0.15 0.06 0.08 0.30 8 1 0.05 0.01 -0.14 0.05 -0.30 -0.04 0.18 0.25 0.02 9 6 0.03 0.00 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.05 0.01 -0.14 0.05 -0.30 -0.04 -0.18 -0.25 -0.02 11 1 0.03 0.00 -0.12 -0.12 -0.17 -0.15 -0.06 -0.08 -0.30 12 6 0.03 0.00 -0.10 0.05 0.00 0.06 -0.03 -0.03 -0.13 13 1 0.09 0.01 -0.31 0.18 -0.01 0.19 0.06 -0.02 -0.29 14 6 -0.06 -0.01 0.22 -0.04 0.18 0.00 -0.12 0.01 0.10 15 1 -0.07 -0.01 0.26 0.02 0.32 0.10 -0.10 0.06 0.12 16 1 -0.12 -0.02 0.44 -0.17 0.19 -0.13 -0.22 0.01 0.27 4 5 6 A A A Frequencies -- 224.3194 354.9010 402.4934 Red. masses -- 1.7810 2.5507 1.9799 Frc consts -- 0.0528 0.1893 0.1890 IR Inten -- 0.1769 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.17 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.04 -0.27 0.12 -0.01 0.27 0.38 -0.06 -0.02 3 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.13 4 6 -0.04 0.01 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.01 -0.28 -0.12 0.14 0.10 6 6 0.02 0.05 -0.13 0.07 -0.08 0.00 -0.06 0.04 -0.08 7 1 0.03 0.05 -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 0.02 0.05 -0.13 -0.07 0.08 0.00 0.06 -0.04 0.08 10 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 11 1 0.03 0.05 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 12 6 -0.04 0.01 0.10 -0.17 0.00 0.04 0.03 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 -0.01 0.28 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.17 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 -0.13 16 1 0.17 -0.04 -0.27 -0.12 0.01 -0.28 -0.38 0.06 0.02 7 8 9 A A A Frequencies -- 471.3685 632.7276 679.9417 Red. masses -- 1.9498 1.5447 1.4719 Frc consts -- 0.2552 0.3644 0.4009 IR Inten -- 2.6671 0.0000 25.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 1 -0.33 0.05 -0.18 -0.05 -0.03 0.31 0.14 0.02 -0.28 3 1 -0.01 0.25 0.12 0.05 -0.06 -0.50 -0.13 -0.06 0.48 4 6 0.00 -0.13 0.00 -0.08 0.04 0.11 0.04 0.02 -0.12 5 1 -0.03 -0.13 0.09 -0.03 0.05 -0.22 -0.01 0.01 0.20 6 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 7 1 0.29 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 8 1 0.06 0.28 -0.03 0.08 -0.19 0.05 -0.17 0.12 0.05 9 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 10 1 0.06 0.28 -0.03 -0.08 0.19 -0.05 -0.17 0.12 0.05 11 1 0.29 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 12 6 0.00 -0.13 0.00 0.08 -0.04 -0.11 0.04 0.02 -0.12 13 1 -0.03 -0.13 0.09 0.03 -0.05 0.22 -0.01 0.01 0.20 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 -0.01 0.25 0.12 -0.05 0.06 0.50 -0.13 -0.06 0.48 16 1 -0.33 0.05 -0.18 0.05 0.03 -0.31 0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 806.5345 946.6214 956.0297 Red. masses -- 1.2216 2.3242 1.5488 Frc consts -- 0.4682 1.2271 0.8341 IR Inten -- 5.0060 0.4927 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.04 -0.03 0.05 -0.05 0.02 2 1 0.10 0.01 0.05 0.29 0.01 0.05 -0.35 -0.02 -0.11 3 1 0.01 -0.05 -0.11 -0.34 -0.38 -0.10 0.29 0.34 -0.05 4 6 0.00 0.01 0.04 -0.07 0.08 -0.02 0.02 -0.03 0.03 5 1 0.09 0.01 0.00 0.04 0.08 0.01 -0.22 -0.03 -0.06 6 6 -0.04 -0.05 -0.06 0.16 -0.08 0.04 -0.01 0.11 -0.07 7 1 -0.05 -0.06 0.45 0.17 -0.08 0.06 -0.18 0.13 -0.18 8 1 0.16 0.41 -0.23 0.19 -0.07 0.04 0.00 -0.07 -0.02 9 6 -0.04 -0.05 -0.06 0.16 -0.08 0.04 0.01 -0.11 0.07 10 1 0.16 0.41 -0.23 0.19 -0.07 0.04 0.00 0.07 0.02 11 1 -0.05 -0.06 0.45 0.17 -0.08 0.06 0.18 -0.13 0.18 12 6 0.00 0.01 0.04 -0.07 0.08 -0.02 -0.02 0.03 -0.03 13 1 0.09 0.01 0.00 0.04 0.08 0.01 0.22 0.03 0.06 14 6 0.02 0.01 0.00 -0.11 0.04 -0.03 -0.05 0.05 -0.02 15 1 0.01 -0.05 -0.11 -0.34 -0.38 -0.10 -0.29 -0.34 0.05 16 1 0.10 0.01 0.05 0.29 0.01 0.05 0.35 0.02 0.11 13 14 15 A A A Frequencies -- 975.2444 977.3171 1016.2684 Red. masses -- 1.3189 1.3376 1.8341 Frc consts -- 0.7391 0.7528 1.1160 IR Inten -- 0.0062 103.5751 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.11 0.03 0.01 -0.11 0.06 0.01 0.00 2 1 0.18 0.03 -0.45 -0.13 -0.02 0.51 -0.01 0.00 0.28 3 1 0.10 -0.02 -0.46 -0.12 -0.03 0.44 0.12 0.05 -0.12 4 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.04 0.04 5 1 0.06 0.00 -0.01 -0.01 0.00 0.04 0.12 -0.06 0.27 6 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.16 -0.03 -0.05 7 1 0.04 -0.02 0.05 0.00 0.00 0.01 -0.04 -0.05 0.21 8 1 -0.06 0.06 -0.02 0.02 0.01 -0.01 -0.36 0.28 -0.06 9 6 0.01 0.01 0.02 0.00 0.00 0.00 0.16 0.03 0.05 10 1 0.06 -0.06 0.02 0.02 0.01 -0.01 0.36 -0.28 0.06 11 1 -0.04 0.02 -0.05 0.00 0.00 0.01 0.04 0.05 -0.21 12 6 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.03 0.04 -0.04 13 1 -0.06 0.00 0.02 -0.01 0.00 0.04 -0.12 0.06 -0.27 14 6 0.03 0.00 -0.11 0.03 0.01 -0.11 -0.06 -0.01 0.00 15 1 -0.10 0.02 0.47 -0.12 -0.03 0.44 -0.12 -0.05 0.12 16 1 -0.18 -0.03 0.46 -0.13 -0.02 0.50 0.01 0.00 -0.28 16 17 18 A A A Frequencies -- 1035.4932 1047.1390 1056.7258 Red. masses -- 2.3644 1.1055 1.4067 Frc consts -- 1.4937 0.7142 0.9255 IR Inten -- 0.0000 19.7014 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.02 2 1 -0.06 0.00 -0.31 0.02 0.01 -0.30 -0.10 -0.02 0.20 3 1 0.05 0.12 0.26 -0.05 0.02 0.27 0.06 0.02 -0.21 4 6 0.02 0.00 -0.02 -0.02 0.01 0.06 0.02 0.02 -0.10 5 1 -0.01 0.00 -0.25 0.08 0.03 -0.55 -0.22 -0.01 0.55 6 6 -0.14 -0.05 0.20 0.01 0.00 0.00 0.02 0.00 0.08 7 1 -0.32 -0.03 0.04 -0.06 0.01 0.03 -0.04 0.00 -0.08 8 1 -0.08 -0.20 0.21 0.10 -0.04 -0.01 0.07 -0.12 0.08 9 6 0.14 0.05 -0.20 0.01 0.00 0.00 -0.02 0.00 -0.08 10 1 0.08 0.20 -0.21 0.10 -0.04 -0.01 -0.07 0.12 -0.08 11 1 0.32 0.03 -0.04 -0.06 0.01 0.03 0.04 0.00 0.08 12 6 -0.02 0.00 0.02 -0.02 0.01 0.06 -0.02 -0.02 0.10 13 1 0.01 0.00 0.24 0.08 0.03 -0.55 0.22 0.01 -0.55 14 6 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.01 0.01 -0.02 15 1 -0.05 -0.12 -0.26 -0.05 0.02 0.27 -0.06 -0.02 0.21 16 1 0.06 0.00 0.31 0.02 0.01 -0.30 0.10 0.02 -0.20 19 20 21 A A A Frequencies -- 1088.0123 1221.2104 1264.4472 Red. masses -- 1.3312 2.1164 1.4091 Frc consts -- 0.9284 1.8597 1.3274 IR Inten -- 9.9279 0.0000 1.2351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.30 0.04 0.03 -0.27 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.14 -0.19 -0.01 0.19 0.22 0.06 -0.13 -0.14 -0.01 4 6 0.02 -0.07 0.03 -0.06 0.13 -0.01 0.05 -0.08 -0.02 5 1 0.38 -0.07 -0.05 -0.27 0.13 -0.07 0.07 -0.08 0.07 6 6 -0.06 0.03 -0.02 0.02 -0.15 -0.03 -0.03 0.06 0.03 7 1 0.29 0.00 -0.12 0.22 -0.17 0.25 -0.39 0.10 -0.03 8 1 -0.29 0.06 0.05 0.05 0.16 -0.11 0.47 -0.12 -0.08 9 6 -0.06 0.03 -0.02 -0.02 0.15 0.03 -0.03 0.06 0.03 10 1 -0.29 0.06 0.05 -0.05 -0.16 0.11 0.47 -0.12 -0.08 11 1 0.29 0.00 -0.12 -0.22 0.17 -0.25 -0.39 0.10 -0.03 12 6 0.02 -0.07 0.03 0.06 -0.13 0.01 0.05 -0.08 -0.02 13 1 0.38 -0.07 -0.05 0.27 -0.13 0.07 0.07 -0.08 0.07 14 6 -0.01 0.05 -0.01 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 -0.14 -0.19 -0.01 -0.19 -0.22 -0.06 -0.13 -0.14 -0.01 16 1 0.30 0.04 0.03 0.27 0.03 0.07 0.14 0.02 0.02 22 23 24 A A A Frequencies -- 1321.5623 1333.1151 1358.3639 Red. masses -- 1.2774 1.1041 1.2570 Frc consts -- 1.3145 1.1561 1.3665 IR Inten -- 1.3020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.02 0.01 0.02 0.07 0.01 2 1 -0.07 -0.02 -0.05 0.08 0.02 0.02 0.28 0.06 0.08 3 1 0.05 0.07 0.06 0.05 0.06 0.01 -0.01 0.01 0.00 4 6 -0.02 0.04 -0.03 -0.02 0.00 0.01 0.01 -0.06 0.00 5 1 0.16 0.03 0.06 -0.16 0.00 -0.07 -0.58 -0.07 -0.15 6 6 -0.08 -0.01 0.04 0.03 0.03 0.04 -0.02 -0.03 -0.01 7 1 0.47 -0.06 -0.13 0.38 0.00 -0.17 -0.08 -0.02 0.08 8 1 0.43 -0.03 -0.11 -0.48 -0.04 0.22 0.14 0.02 -0.08 9 6 -0.08 -0.01 0.04 -0.03 -0.03 -0.04 0.02 0.03 0.01 10 1 0.43 -0.03 -0.11 0.48 0.04 -0.21 -0.14 -0.02 0.08 11 1 0.47 -0.06 -0.13 -0.38 0.00 0.17 0.08 0.02 -0.08 12 6 -0.02 0.04 -0.03 0.02 0.00 -0.01 -0.01 0.06 0.00 13 1 0.16 0.03 0.06 0.16 0.00 0.07 0.58 0.07 0.15 14 6 0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.02 -0.07 -0.01 15 1 0.05 0.07 0.06 -0.05 -0.06 -0.01 0.01 -0.01 0.00 16 1 -0.07 -0.02 -0.05 -0.08 -0.02 -0.02 -0.28 -0.06 -0.08 25 26 27 A A A Frequencies -- 1361.1973 1389.9303 1493.8403 Red. masses -- 1.2239 1.3271 1.1764 Frc consts -- 1.3361 1.5106 1.5467 IR Inten -- 1.4771 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 -0.29 -0.06 -0.07 0.06 0.00 -0.01 0.41 -0.03 0.11 3 1 -0.03 -0.05 -0.02 0.04 0.07 0.04 0.23 0.41 0.08 4 6 0.01 0.05 0.01 -0.01 0.00 -0.01 -0.07 -0.01 -0.02 5 1 0.56 0.06 0.15 0.05 0.00 0.00 0.18 -0.02 0.06 6 6 0.02 0.02 -0.01 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 -0.20 0.05 0.02 0.49 -0.02 -0.25 -0.07 0.00 0.14 8 1 -0.07 0.01 0.03 0.39 0.02 -0.14 0.04 -0.14 0.03 9 6 0.02 0.02 -0.01 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.07 0.01 0.03 -0.39 -0.02 0.14 -0.04 0.14 -0.03 11 1 -0.20 0.05 0.02 -0.49 0.02 0.25 0.07 0.00 -0.14 12 6 0.01 0.05 0.01 0.01 0.00 0.01 0.08 0.01 0.02 13 1 0.57 0.06 0.15 -0.05 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.03 -0.07 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.03 -0.05 -0.02 -0.04 -0.07 -0.04 -0.23 -0.42 -0.08 16 1 -0.29 -0.06 -0.08 -0.06 0.00 0.01 -0.41 0.03 -0.11 28 29 30 A A A Frequencies -- 1497.5248 1528.1621 1541.0081 Red. masses -- 1.1824 1.1005 1.1014 Frc consts -- 1.5623 1.5141 1.5410 IR Inten -- 2.4350 0.0000 8.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 1 -0.42 0.03 -0.11 -0.09 0.01 -0.02 0.06 0.00 0.01 3 1 -0.24 -0.43 -0.08 -0.05 -0.10 -0.02 0.03 0.05 0.02 4 6 0.08 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.02 6 6 -0.03 -0.01 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.05 7 1 0.08 -0.01 -0.07 0.20 -0.01 0.45 -0.15 0.01 -0.47 8 1 -0.02 0.09 -0.03 0.02 -0.47 0.10 0.01 0.48 -0.10 9 6 -0.03 -0.01 0.00 0.03 -0.04 0.04 0.02 -0.04 0.05 10 1 -0.02 0.08 -0.03 -0.02 0.47 -0.10 0.01 0.48 -0.10 11 1 0.08 -0.01 -0.07 -0.20 0.01 -0.45 -0.15 0.01 -0.47 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 0.03 0.00 -0.01 0.01 0.00 -0.02 14 6 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.23 -0.42 -0.08 0.05 0.10 0.02 0.03 0.05 0.02 16 1 -0.41 0.03 -0.11 0.09 -0.01 0.02 0.06 0.00 0.01 31 32 33 A A A Frequencies -- 1724.6978 1728.1688 3017.9589 Red. masses -- 4.3753 4.4501 1.0599 Frc consts -- 7.6680 7.8306 5.6879 IR Inten -- 0.0004 19.4877 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 0.07 -0.22 -0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 0.18 -0.08 0.30 -0.18 0.07 0.00 0.01 0.00 3 1 0.02 -0.33 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.08 0.26 0.10 0.08 0.00 0.00 0.00 5 1 0.24 -0.14 0.06 -0.25 0.13 -0.06 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 7 1 -0.10 0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.34 -0.03 8 1 0.11 -0.04 -0.01 -0.07 0.04 -0.01 0.19 0.16 0.58 9 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.04 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.16 -0.56 11 1 0.10 -0.01 0.02 0.13 -0.02 0.00 0.04 0.33 0.03 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.24 0.14 -0.06 -0.25 0.14 -0.06 0.00 0.01 0.00 14 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.07 0.00 0.00 0.00 15 1 -0.02 0.33 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.31 -0.18 0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3028.1277 3058.5128 3081.2174 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7258 6.0441 6.1614 IR Inten -- 59.1144 0.0004 36.3563 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 -0.01 6 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.01 -0.05 -0.03 7 1 -0.04 -0.39 -0.03 0.06 0.62 0.02 0.06 0.57 0.01 8 1 0.17 0.15 0.53 0.10 0.07 0.31 0.11 0.08 0.36 9 6 -0.01 0.02 -0.04 0.01 0.06 0.03 -0.01 -0.06 -0.03 10 1 0.17 0.15 0.54 -0.10 -0.07 -0.31 0.11 0.08 0.36 11 1 -0.04 -0.40 -0.03 -0.06 -0.62 -0.02 0.06 0.57 0.01 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 0.06 0.00 0.00 -0.13 -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 -- 3138.1260 3139.4506 3158.7484 Red. masses -- 1.0823 1.0822 1.0691 Frc consts -- 6.2799 6.2846 6.2851 IR Inten -- 0.0005 60.0991 13.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 2 1 0.00 0.11 0.01 0.00 0.11 0.01 0.01 0.55 0.03 3 1 0.16 -0.10 0.04 0.16 -0.10 0.04 0.34 -0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 0.00 0.67 0.03 0.00 0.66 0.03 0.00 -0.19 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 8 1 0.01 0.01 0.04 0.02 0.01 0.06 -0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.01 0.06 -0.01 0.00 -0.02 11 1 0.00 -0.05 0.00 0.01 0.11 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.00 -0.67 -0.03 0.00 0.66 0.03 0.00 -0.19 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 15 1 -0.16 0.09 -0.04 0.16 -0.10 0.04 0.33 -0.20 0.08 16 1 0.00 -0.11 -0.01 0.00 0.11 0.01 0.01 0.54 0.03 40 41 42 A A A Frequencies -- 3158.9614 3243.4646 3243.5463 Red. masses -- 1.0692 1.1140 1.1140 Frc consts -- 6.2862 6.9046 6.9050 IR Inten -- 0.0013 12.6008 43.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.05 0.08 -0.01 -0.02 0.02 0.00 2 1 -0.01 -0.54 -0.03 -0.03 -0.58 -0.04 -0.01 -0.17 -0.01 3 1 -0.33 0.20 -0.08 0.64 -0.36 0.15 0.19 -0.11 0.05 4 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.19 0.01 0.00 -0.11 -0.01 0.00 -0.04 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 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.19 -0.01 0.00 0.03 0.00 0.00 -0.12 -0.01 14 6 -0.04 -0.03 -0.01 0.02 -0.02 0.00 -0.05 0.08 -0.01 15 1 0.34 -0.21 0.08 -0.19 0.11 -0.05 0.64 -0.36 0.15 16 1 0.01 0.55 0.03 0.01 0.17 0.01 -0.03 -0.58 -0.04 ------------------- - 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 -- 111.260391359.732461380.88665 X 0.99998 0.00358 0.00546 Y -0.00353 0.99995 -0.00986 Z -0.00549 0.00984 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77848 0.06370 0.06272 Rotational constants (GHZ): 16.22088 1.32728 1.30694 Zero-point vibrational energy 376652.5 (Joules/Mol) 90.02211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.60 115.15 168.15 322.75 510.62 (Kelvin) 579.10 678.19 910.35 978.28 1160.42 1361.98 1375.51 1403.16 1406.14 1462.18 1489.84 1506.60 1520.39 1565.41 1757.05 1819.26 1901.43 1918.05 1954.38 1958.46 1999.80 2149.30 2154.60 2198.68 2217.16 2481.45 2486.45 4342.16 4356.79 4400.51 4433.18 4515.06 4516.96 4544.73 4545.04 4666.62 4666.73 Zero-point correction= 0.143459 (Hartree/Particle) Thermal correction to Energy= 0.150750 Thermal correction to Enthalpy= 0.151694 Thermal correction to Gibbs Free Energy= 0.111857 Sum of electronic and zero-point Energies= -234.416245 Sum of electronic and thermal Energies= -234.408955 Sum of electronic and thermal Enthalpies= -234.408011 Sum of electronic and thermal Free Energies= -234.447848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.597 25.092 83.844 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.819 19.130 17.877 Vibration 1 0.598 1.967 4.098 Vibration 2 0.600 1.963 3.890 Vibration 3 0.608 1.935 3.152 Vibration 4 0.649 1.804 1.924 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.954 Vibration 7 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.354416D-51 -51.450486 -118.469123 Total V=0 0.343638D+15 14.536101 33.470609 Vib (Bot) 0.741129D-64 -64.130106 -147.665026 Vib (Bot) 1 0.286360D+01 0.456912 1.052078 Vib (Bot) 2 0.257324D+01 0.410480 0.945166 Vib (Bot) 3 0.174987D+01 0.243006 0.559541 Vib (Bot) 4 0.880185D+00 -0.055426 -0.127623 Vib (Bot) 5 0.518201D+00 -0.285502 -0.657392 Vib (Bot) 6 0.442021D+00 -0.354557 -0.816398 Vib (Bot) 7 0.357427D+00 -0.446813 -1.028825 Vib (V=0) 0.718590D+02 1.856481 4.274706 Vib (V=0) 1 0.340692D+01 0.532362 1.225808 Vib (V=0) 2 0.312137D+01 0.494345 1.138271 Vib (V=0) 3 0.231990D+01 0.365470 0.841525 Vib (V=0) 4 0.151229D+01 0.179634 0.413623 Vib (V=0) 5 0.122009D+01 0.086392 0.198926 Vib (V=0) 6 0.116737D+01 0.067208 0.154753 Vib (V=0) 7 0.111462D+01 0.047126 0.108511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163615D+06 5.213822 12.005270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010246 0.000010159 -0.000004662 2 1 -0.000009112 -0.000003853 -0.000000288 3 1 -0.000008492 -0.000004595 -0.000002001 4 6 0.000019597 -0.000008091 -0.000019322 5 1 0.000004418 0.000005674 -0.000003781 6 6 -0.000056962 -0.000018482 0.000041837 7 1 0.000005138 0.000005624 -0.000005210 8 1 0.000013647 0.000011060 -0.000004202 9 6 0.000051048 0.000038883 -0.000054873 10 1 -0.000002471 -0.000006655 0.000020745 11 1 -0.000014846 -0.000003581 0.000004503 12 6 -0.000003344 -0.000007986 0.000007659 13 1 0.000003038 -0.000007756 0.000013003 14 6 -0.000010209 -0.000015319 0.000005323 15 1 -0.000002240 -0.000001437 0.000002333 16 1 0.000000544 0.000006356 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056962 RMS 0.000018096 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 --- 0.00051 0.00066 0.00124 0.00369 0.01178 Eigenvalues --- 0.01303 0.01503 0.02926 0.03045 0.03587 Eigenvalues --- 0.04770 0.05038 0.06268 0.06384 0.06899 Eigenvalues --- 0.07828 0.08478 0.09133 0.09168 0.12013 Eigenvalues --- 0.13594 0.14659 0.15803 0.17911 0.18011 Eigenvalues --- 0.21116 0.22414 0.24476 0.31150 0.43138 Eigenvalues --- 0.51045 0.57976 0.58256 0.68742 0.74407 Eigenvalues --- 0.81413 0.82301 0.83841 0.95206 0.96606 Eigenvalues --- 1.48453 1.48477 Angle between quadratic step and forces= 80.73 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000006 -0.000021 -0.000003 0.000002 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.68483 0.00001 0.00000 -0.00010 -0.00010 5.68474 Y1 0.38348 0.00001 0.00000 -0.00030 -0.00032 0.38316 Z1 0.28491 0.00000 0.00000 0.00022 0.00019 0.28510 X2 5.75875 -0.00001 0.00000 -0.00025 -0.00023 5.75852 Y2 2.43463 0.00000 0.00000 -0.00034 -0.00036 2.43427 Z2 0.39971 0.00000 0.00000 0.00073 0.00070 0.40041 X3 7.43025 -0.00001 0.00000 -0.00023 -0.00023 7.43003 Y3 -0.61321 0.00000 0.00000 -0.00046 -0.00049 -0.61371 Z3 0.69930 0.00000 0.00000 0.00029 0.00025 0.69956 X4 3.56051 0.00002 0.00000 -0.00001 -0.00001 3.56050 Y4 -0.83693 -0.00001 0.00000 -0.00017 -0.00018 -0.83711 Z4 -0.34206 -0.00002 0.00000 -0.00032 -0.00035 -0.34241 X5 3.57186 0.00000 0.00000 0.00000 -0.00001 3.57185 Y5 -2.89789 0.00001 0.00000 -0.00013 -0.00014 -2.89803 Z5 -0.43273 0.00000 0.00000 -0.00074 -0.00077 -0.43350 X6 1.06480 -0.00006 0.00000 -0.00001 -0.00001 1.06480 Y6 0.40501 -0.00002 0.00000 0.00010 0.00010 0.40511 Z6 -0.92763 0.00004 0.00000 -0.00015 -0.00017 -0.92780 X7 1.27620 0.00001 0.00000 0.00044 0.00045 1.27664 Y7 2.46950 0.00001 0.00000 0.00008 0.00008 2.46958 Z7 -0.87740 -0.00001 0.00000 -0.00043 -0.00045 -0.87785 X8 0.46283 0.00001 0.00000 0.00009 0.00008 0.46291 Y8 -0.08837 0.00001 0.00000 0.00017 0.00018 -0.08819 Z8 -2.85562 0.00000 0.00000 -0.00020 -0.00022 -2.85584 X9 -1.06495 0.00005 0.00000 0.00016 0.00016 -1.06479 Y9 -0.40571 0.00004 0.00000 0.00061 0.00062 -0.40509 Z9 0.92784 -0.00005 0.00000 -0.00009 -0.00011 0.92773 X10 -0.46299 0.00000 0.00000 0.00007 0.00008 -0.46291 Y10 0.08733 -0.00001 0.00000 0.00088 0.00088 0.08822 Z10 2.85585 0.00002 0.00000 -0.00007 -0.00009 2.85576 X11 -1.27662 -0.00001 0.00000 -0.00001 -0.00002 -1.27664 Y11 -2.47016 0.00000 0.00000 0.00059 0.00060 -2.46956 Z11 0.87732 0.00000 0.00000 0.00048 0.00046 0.87778 X12 -3.56037 0.00000 0.00000 -0.00014 -0.00013 -3.56050 Y12 0.83696 -0.00001 0.00000 0.00014 0.00017 0.83713 Z12 0.34231 0.00001 0.00000 0.00004 0.00002 0.34233 X13 -3.57125 0.00000 0.00000 -0.00061 -0.00059 -3.57185 Y13 2.89792 -0.00001 0.00000 0.00011 0.00013 2.89806 Z13 0.43301 0.00001 0.00000 0.00042 0.00041 0.43342 X14 -5.68484 -0.00001 0.00000 0.00011 0.00011 -5.68473 Y14 -0.38285 -0.00002 0.00000 -0.00033 -0.00029 -0.38314 Z14 -0.28524 0.00001 0.00000 0.00006 0.00006 -0.28518 X15 -7.42984 0.00000 0.00000 -0.00018 -0.00018 -7.43002 Y15 0.61443 0.00000 0.00000 -0.00075 -0.00070 0.61373 Z15 -0.69990 0.00000 0.00000 0.00026 0.00026 -0.69964 X16 -5.75914 0.00000 0.00000 0.00064 0.00063 -5.75851 Y16 -2.43397 0.00001 0.00000 -0.00031 -0.00028 -2.43425 Z16 -0.40030 0.00000 0.00000 -0.00018 -0.00019 -0.40049 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-2.479551D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-31G|C6H10|BW08|18-Mar-2011|0||# freq b 3lyp/6-31g geom=connectivity||react_Ci_DFTFinal_freq||0,1|C,3.00828334 ,0.20293037,0.1507682|H,3.0474003,1.28834874,0.21151631|H,3.93192114,- 0.32449786,0.37005448|C,1.88414224,-0.44288539,-0.18100951|H,1.8901477 4,-1.53349704,-0.22899125|C,0.56346976,0.2143214,-0.49088034|H,0.67533 333,1.30680075,-0.46430259|H,0.2449186,-0.0467643,-1.51112677|C,-0.563 5494,-0.21469218,0.49099081|H,-0.24500116,0.04621513,1.51124938|H,-0.6 7555571,-1.30715081,0.46425695|C,-1.88406523,0.44290231,0.18114008|H,- 1.88982661,1.53351493,0.22914065|C,-3.00828555,-0.20259511,-0.15094197 |H,-3.93170213,0.32514141,-0.37037051|H,-3.04760642,-1.28799929,-0.211 83035||Version=IA32W-G09RevB.01|State=1-A|HF=-234.5597044|RMSD=2.225e- 009|RMSF=1.810e-005|ZeroPoint=0.1434594|Thermal=0.1507495|Dipole=0.000 0183,-0.0000146,-0.0000529|DipoleDeriv=-0.1478786,-0.0664015,0.0730388 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THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 14:30:46 2011.