Entering Link 1 = C:\G03W\l1.exe PID= 2692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\DFT_anti2_reactant_frequen cy.chk ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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; -------------------------------------------------------------------- Cope Rearrangement Tutorial DFT Frequency calculation Anti2 Reactant -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55878 0.20373 -0.49547 H -0.67156 1.2959 -0.49473 H -0.23883 -0.07941 -1.50876 C 0.55879 -0.20373 0.49548 H 0.23883 0.0794 1.50877 H 0.67157 -1.29591 0.49474 C -1.87892 -0.4436 -0.17846 H -1.89272 -1.5348 -0.21412 C 1.87893 0.4436 0.17848 H 1.89273 1.5348 0.21416 C -2.99629 0.20609 0.14965 H -3.03122 1.29288 0.19986 H -3.92023 -0.31947 0.37616 C 2.99629 -0.20609 -0.14967 H 3.03121 -1.29287 -0.19991 H 3.92022 0.31948 -0.37618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558783 0.203730 -0.495466 2 1 0 -0.671563 1.295902 -0.494733 3 1 0 -0.238831 -0.079412 -1.508762 4 6 0 0.558786 -0.203735 0.495477 5 1 0 0.238833 0.079404 1.508773 6 1 0 0.671570 -1.295906 0.494740 7 6 0 -1.878925 -0.443603 -0.178463 8 1 0 -1.892719 -1.534798 -0.214123 9 6 0 1.878927 0.443603 0.178476 10 1 0 1.892725 1.534796 0.214165 11 6 0 -2.996292 0.206091 0.149647 12 1 0 -3.031216 1.292877 0.199857 13 1 0 -3.920225 -0.319473 0.376163 14 6 0 2.996287 -0.206086 -0.149668 15 1 0 3.031207 -1.292871 -0.199907 16 1 0 3.920219 0.319481 -0.376184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.099685 1.762669 0.000000 4 C 1.548211 2.177885 2.160700 0.000000 5 H 2.160700 2.514503 3.059233 1.099685 0.000000 6 H 2.177885 3.082292 2.514499 1.097979 1.762669 7 C 1.504097 2.140940 2.142951 2.540506 2.757754 8 H 2.209303 3.095613 2.555304 2.878391 3.180807 9 C 2.540505 2.772115 2.757756 1.504097 2.142951 10 H 2.878403 2.671176 3.180830 2.209303 2.555296 11 C 2.521434 2.647126 3.230390 3.595294 3.511312 12 H 2.789739 2.459761 3.549644 3.900687 3.725454 13 H 3.511805 3.731179 4.142853 4.482095 4.328935 14 C 3.595281 3.978462 3.511292 2.521433 3.230400 15 H 3.900666 4.527601 3.725417 2.789738 3.549658 16 H 4.482084 4.695947 4.328920 3.511805 4.142861 6 7 8 9 10 6 H 0.000000 7 C 2.772119 0.000000 8 H 2.671166 1.091864 0.000000 9 C 2.140940 3.877627 4.277092 0.000000 10 H 3.095613 4.277098 4.892384 1.091864 0.000000 11 C 3.978478 1.333517 2.093059 4.881086 5.066765 12 H 4.527623 2.118081 3.076248 4.983094 4.929902 13 H 4.695962 2.118945 2.436439 5.852481 6.103684 14 C 2.647126 4.881079 5.066755 1.333517 2.093058 15 H 2.459762 4.983082 4.929885 2.118081 3.076248 16 H 3.731180 5.852475 6.103675 2.118945 2.436439 11 12 13 14 15 11 C 0.000000 12 H 1.088506 0.000000 13 H 1.086821 1.849620 0.000000 14 C 6.014190 6.220920 6.937398 0.000000 15 H 6.220917 6.602944 7.042852 1.088506 0.000000 16 H 6.937397 7.042852 7.902332 1.086821 1.849620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.558783 0.203730 -0.495466 2 1 0 -0.671563 1.295902 -0.494733 3 1 0 -0.238831 -0.079412 -1.508762 4 6 0 0.558786 -0.203735 0.495477 5 1 0 0.238833 0.079404 1.508773 6 1 0 0.671570 -1.295906 0.494740 7 6 0 -1.878925 -0.443603 -0.178463 8 1 0 -1.892719 -1.534798 -0.214123 9 6 0 1.878927 0.443603 0.178476 10 1 0 1.892725 1.534796 0.214165 11 6 0 -2.996292 0.206091 0.149647 12 1 0 -3.031216 1.292877 0.199857 13 1 0 -3.920225 -0.319473 0.376163 14 6 0 2.996287 -0.206086 -0.149668 15 1 0 3.031207 -1.292871 -0.199907 16 1 0 3.920219 0.319481 -0.376184 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2096230 1.3363924 1.3164269 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 211.5188278816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20575167. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611707445 A.U. after 13 cycles Convg = 0.2461D-08 -V/T = 2.0103 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459386. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -10.18733 -10.18720 -10.18697 -10.18692 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76794 -0.70909 -0.63057 Alpha occ. eigenvalues -- -0.55567 -0.54733 -0.47502 -0.45803 -0.43915 Alpha occ. eigenvalues -- -0.40072 -0.39961 -0.38027 -0.35071 -0.33816 Alpha occ. eigenvalues -- -0.32901 -0.25918 -0.24659 Alpha virt. eigenvalues -- 0.01973 0.02760 0.10982 0.11381 0.12819 Alpha virt. eigenvalues -- 0.14697 0.15097 0.15808 0.18785 0.18841 Alpha virt. eigenvalues -- 0.19123 0.20577 0.24357 0.29691 0.31244 Alpha virt. eigenvalues -- 0.37509 0.37757 0.48804 0.51616 0.53017 Alpha virt. eigenvalues -- 0.53160 0.54861 0.58022 0.60604 0.60706 Alpha virt. eigenvalues -- 0.65059 0.66967 0.67849 0.68785 0.70382 Alpha virt. eigenvalues -- 0.74635 0.76345 0.79329 0.83496 0.84907 Alpha virt. eigenvalues -- 0.86683 0.87574 0.90021 0.90121 0.93149 Alpha virt. eigenvalues -- 0.93349 0.95893 0.96559 0.99366 1.10453 Alpha virt. eigenvalues -- 1.17554 1.18965 1.30541 1.31101 1.33783 Alpha virt. eigenvalues -- 1.37823 1.47361 1.48740 1.60786 1.62048 Alpha virt. eigenvalues -- 1.67761 1.71165 1.75425 1.85508 1.90183 Alpha virt. eigenvalues -- 1.91195 1.94112 1.98992 1.99940 2.01684 Alpha virt. eigenvalues -- 2.08893 2.13641 2.20156 2.23396 2.25343 Alpha virt. eigenvalues -- 2.34948 2.35716 2.41778 2.46433 2.51785 Alpha virt. eigenvalues -- 2.59924 2.61895 2.78325 2.78838 2.85169 Alpha virt. eigenvalues -- 2.93573 4.10567 4.12866 4.18590 4.32288 Alpha virt. eigenvalues -- 4.39428 4.51458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054569 0.367778 0.363050 0.352024 -0.043984 -0.038442 2 H 0.367778 0.597775 -0.035524 -0.038442 -0.004595 0.005361 3 H 0.363050 -0.035524 0.596356 -0.043984 0.006304 -0.004595 4 C 0.352024 -0.038442 -0.043984 5.054568 0.363050 0.367778 5 H -0.043984 -0.004595 0.006304 0.363050 0.596356 -0.035525 6 H -0.038442 0.005361 -0.004595 0.367778 -0.035525 0.597775 7 C 0.388302 -0.037928 -0.032291 -0.041172 0.000488 -0.002046 8 H -0.056802 0.005400 -0.002028 -0.002063 -0.000169 0.004010 9 C -0.041172 -0.002046 0.000488 0.388302 -0.032290 -0.037928 10 H -0.002063 0.004010 -0.000169 -0.056802 -0.002028 0.005400 11 C -0.032414 -0.006802 0.000909 -0.001684 0.001700 0.000080 12 H -0.012394 0.007089 0.000152 0.000192 0.000069 0.000020 13 H 0.004903 0.000054 -0.000207 -0.000102 -0.000052 0.000005 14 C -0.001684 0.000080 0.001700 -0.032414 0.000909 -0.006802 15 H 0.000192 0.000020 0.000069 -0.012394 0.000152 0.007089 16 H -0.000102 0.000005 -0.000052 0.004903 -0.000207 0.000054 7 8 9 10 11 12 1 C 0.388302 -0.056802 -0.041172 -0.002063 -0.032414 -0.012394 2 H -0.037928 0.005400 -0.002046 0.004010 -0.006802 0.007089 3 H -0.032291 -0.002028 0.000488 -0.000169 0.000909 0.000152 4 C -0.041172 -0.002063 0.388302 -0.056802 -0.001684 0.000192 5 H 0.000488 -0.000169 -0.032290 -0.002028 0.001700 0.000069 6 H -0.002046 0.004010 -0.037928 0.005400 0.000080 0.000020 7 C 4.770601 0.367113 0.003982 0.000027 0.685048 -0.035321 8 H 0.367113 0.610072 0.000027 0.000006 -0.047497 0.006121 9 C 0.003982 0.000027 4.770602 0.367113 -0.000042 -0.000008 10 H 0.000027 0.000006 0.367113 0.610072 0.000000 0.000000 11 C 0.685048 -0.047497 -0.000042 0.000000 5.006832 0.368744 12 H -0.035321 0.006121 -0.000008 0.000000 0.368744 0.574905 13 H -0.024719 -0.008203 0.000002 0.000000 0.365393 -0.043769 14 C -0.000042 0.000000 0.685048 -0.047497 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035321 0.006121 0.000000 0.000000 16 H 0.000002 0.000000 -0.024719 -0.008203 0.000000 0.000000 13 14 15 16 1 C 0.004903 -0.001684 0.000192 -0.000102 2 H 0.000054 0.000080 0.000020 0.000005 3 H -0.000207 0.001700 0.000069 -0.000052 4 C -0.000102 -0.032414 -0.012394 0.004903 5 H -0.000052 0.000909 0.000152 -0.000207 6 H 0.000005 -0.006802 0.007089 0.000054 7 C -0.024719 -0.000042 -0.000008 0.000002 8 H -0.008203 0.000000 0.000000 0.000000 9 C 0.000002 0.685048 -0.035321 -0.024719 10 H 0.000000 -0.047497 0.006121 -0.008203 11 C 0.365393 -0.000001 0.000000 0.000000 12 H -0.043769 0.000000 0.000000 0.000000 13 H 0.568431 0.000000 0.000000 0.000000 14 C 0.000000 5.006832 0.368744 0.365393 15 H 0.000000 0.368744 0.574905 -0.043769 16 H 0.000000 0.365393 -0.043769 0.568431 Mulliken atomic charges: 1 1 C -0.301760 2 H 0.137766 3 H 0.149823 4 C -0.301761 5 H 0.149823 6 H 0.137766 7 C -0.042037 8 H 0.124013 9 C -0.042038 10 H 0.124013 11 C -0.340266 12 H 0.134200 13 H 0.138263 14 C -0.340266 15 H 0.134200 16 H 0.138263 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014172 2 H 0.000000 3 H 0.000000 4 C -0.014173 5 H 0.000000 6 H 0.000000 7 C 0.081975 8 H 0.000000 9 C 0.081975 10 H 0.000000 11 C -0.067803 12 H 0.000000 13 H 0.000000 14 C -0.067803 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103491 2 H -0.041142 3 H -0.043637 4 C 0.103490 5 H -0.043636 6 H -0.041142 7 C 0.069984 8 H -0.013673 9 C 0.069984 10 H -0.013673 11 C -0.106874 12 H 0.017935 13 H 0.013918 14 C -0.106874 15 H 0.017935 16 H 0.013918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018711 2 H 0.000000 3 H 0.000000 4 C 0.018711 5 H 0.000000 6 H 0.000000 7 C 0.056310 8 H 0.000000 9 C 0.056310 10 H 0.000000 11 C -0.075022 12 H 0.000000 13 H 0.000000 14 C -0.075022 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 925.3101 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= -38.3819 YY= -35.7909 ZZ= -40.5404 XY= 0.1502 XZ= -1.1559 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1441 YY= 2.4468 ZZ= -2.3026 XY= 0.1502 XZ= -1.1559 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.0197 YYYY= -100.3624 ZZZZ= -84.2612 XXXY= 8.0742 XXXZ= -27.5743 YYYX= -1.1890 YYYZ= 0.8082 ZZZX= 0.3115 ZZZY= 0.9434 XXYY= -186.8597 XXZZ= -215.6054 YYZZ= -33.4455 XXYZ= -0.0762 YYXZ= -0.4139 ZZXY= 0.1111 N-N= 2.115188278816D+02 E-N=-9.650050354956D+02 KE= 2.322235675798D+02 Exact polarizability: 93.116 -7.850 58.684 -10.092 2.469 38.084 Approx polarizability: 117.209 -18.529 87.225 -17.207 6.454 54.712 Full mass-weighted force constant matrix: Low frequencies --- -10.5198 -4.1160 -0.0010 -0.0009 -0.0009 11.1923 Low frequencies --- 73.8746 80.6724 120.8879 Diagonal vibrational polarizability: 1.5846600 0.9445753 3.7869620 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 -- 73.8746 80.6724 120.8795 Red. masses -- 2.7316 2.6692 2.4733 Frc consts -- 0.0088 0.0102 0.0213 IR Inten -- 0.0187 0.1173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 2 1 0.04 -0.02 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 3 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 4 6 0.04 -0.02 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 5 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 6 1 0.04 -0.02 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 8 1 0.07 -0.01 0.31 0.19 0.00 -0.17 -0.06 -0.03 -0.28 9 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 10 1 0.07 -0.01 0.31 0.19 0.00 -0.17 0.06 0.03 0.28 11 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 12 1 -0.11 0.03 -0.44 -0.19 -0.19 0.10 0.23 0.01 0.27 13 1 -0.07 0.03 -0.26 0.02 -0.33 -0.11 0.11 0.06 0.13 14 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 15 1 -0.11 0.03 -0.44 -0.19 -0.19 0.10 -0.23 -0.01 -0.27 16 1 -0.07 0.03 -0.26 0.02 -0.33 -0.11 -0.11 -0.06 -0.13 4 5 6 A A A Frequencies -- 221.3074 348.2705 395.1925 Red. masses -- 1.7613 2.4848 1.9760 Frc consts -- 0.0508 0.1776 0.1818 IR Inten -- 0.1600 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.13 0.07 0.09 0.00 0.06 0.04 -0.08 2 1 0.03 -0.04 0.20 0.05 0.08 0.16 0.23 0.05 -0.23 3 1 0.10 0.05 0.13 0.11 0.22 -0.03 0.09 -0.17 -0.01 4 6 0.02 -0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.08 5 1 0.10 0.05 0.13 -0.11 -0.22 0.03 -0.09 0.17 0.01 6 1 0.03 -0.04 0.20 -0.05 -0.08 -0.16 -0.23 -0.05 0.23 7 6 -0.04 -0.01 -0.10 0.17 0.01 0.04 0.03 0.15 -0.01 8 1 -0.17 0.00 -0.41 0.30 0.00 0.29 0.12 0.14 0.10 9 6 -0.04 -0.01 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.01 10 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 11 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 12 1 0.17 0.04 0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.02 13 1 -0.08 0.11 -0.26 0.21 0.00 0.18 0.08 -0.30 0.13 14 6 0.01 0.04 -0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 15 1 0.17 0.04 0.27 -0.11 -0.01 0.28 0.38 0.06 0.02 16 1 -0.08 0.11 -0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.13 7 8 9 A A A Frequencies -- 461.4900 626.3286 670.1159 Red. masses -- 1.9594 1.5608 1.4875 Frc consts -- 0.2459 0.3607 0.3936 IR Inten -- 2.8664 0.0000 20.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 2 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 3 1 0.06 -0.28 0.04 0.09 0.19 -0.05 -0.18 -0.13 -0.05 4 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 5 1 0.06 -0.28 0.04 -0.09 -0.19 0.05 -0.18 -0.13 -0.05 6 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 -0.06 0.03 -0.19 7 6 0.00 0.13 0.00 -0.08 -0.04 -0.11 0.04 -0.02 0.12 8 1 -0.03 0.13 -0.09 -0.03 -0.05 0.23 -0.01 -0.01 -0.21 9 6 0.00 0.13 0.00 0.08 0.04 0.11 0.04 -0.02 0.12 10 1 -0.03 0.13 -0.09 0.03 0.05 -0.23 -0.01 -0.01 -0.21 11 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 12 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 13 1 0.00 -0.26 -0.11 0.05 0.06 0.49 -0.13 0.05 -0.47 14 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 0.01 -0.01 -0.02 15 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 16 1 0.00 -0.26 -0.11 -0.05 -0.06 -0.49 -0.13 0.05 -0.47 10 11 12 A A A Frequencies -- 788.3563 938.2870 938.4240 Red. masses -- 1.2160 1.9725 1.3483 Frc consts -- 0.4453 1.0232 0.6996 IR Inten -- 3.9145 14.3262 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 2 1 0.04 -0.05 0.46 0.17 0.07 -0.03 0.05 0.03 -0.04 3 1 -0.16 0.40 -0.24 0.15 0.07 -0.04 0.02 0.00 -0.01 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 5 1 -0.16 0.40 -0.24 0.15 0.07 -0.04 -0.02 0.00 0.01 6 1 0.04 -0.05 0.46 0.17 0.07 -0.03 -0.05 -0.03 0.04 7 6 0.01 0.01 0.04 -0.05 -0.06 0.04 -0.02 -0.01 -0.02 8 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 9 6 0.01 0.01 0.04 -0.05 -0.06 0.04 0.02 0.01 0.02 10 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 11 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 12 1 -0.10 0.01 0.05 0.32 -0.02 0.18 -0.02 0.01 -0.46 13 1 0.00 -0.06 -0.10 -0.23 0.32 0.32 -0.20 0.11 -0.46 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 15 1 -0.10 0.01 0.05 0.32 -0.02 0.18 0.02 -0.01 0.46 16 1 0.00 -0.06 -0.10 -0.23 0.32 0.32 0.20 -0.11 0.46 13 14 15 A A A Frequencies -- 939.9883 941.6064 1002.0488 Red. masses -- 1.4396 1.4176 1.8621 Frc consts -- 0.7494 0.7405 1.1016 IR Inten -- 59.2406 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 2 1 -0.07 -0.03 0.02 -0.19 -0.12 0.18 0.03 -0.03 0.22 3 1 -0.07 -0.02 0.01 0.04 0.11 -0.01 0.38 0.30 -0.09 4 6 -0.05 -0.02 0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 5 1 -0.07 -0.02 0.01 -0.04 -0.11 0.01 -0.38 -0.30 0.09 6 1 -0.07 -0.03 0.02 0.19 0.12 -0.18 -0.03 0.03 -0.22 7 6 0.03 0.02 0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 8 1 -0.02 0.03 -0.01 -0.23 0.02 0.07 -0.14 -0.05 0.20 9 6 0.03 0.02 0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 10 1 -0.02 0.03 -0.01 0.23 -0.02 -0.07 0.14 0.05 -0.20 11 6 0.01 0.02 -0.12 0.06 0.05 0.02 -0.06 0.01 0.00 12 1 0.02 -0.01 0.47 -0.38 0.03 -0.06 0.02 0.00 0.23 13 1 0.24 -0.15 0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.14 14 6 0.01 0.02 -0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 15 1 0.02 -0.01 0.47 0.38 -0.03 0.06 -0.02 0.00 -0.23 16 1 0.24 -0.15 0.42 -0.21 0.31 0.18 0.14 -0.08 0.14 16 17 18 A A A Frequencies -- 1033.4061 1035.9188 1042.4392 Red. masses -- 2.5411 1.0880 1.3072 Frc consts -- 1.5989 0.6879 0.8369 IR Inten -- 0.0000 19.7875 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.20 0.01 0.00 -0.01 0.00 0.01 -0.07 2 1 0.35 -0.04 0.11 -0.07 -0.01 -0.03 -0.04 0.00 0.06 3 1 0.15 -0.17 0.23 0.11 0.05 0.01 0.03 0.09 -0.08 4 6 -0.15 0.06 -0.20 0.01 0.00 -0.01 0.00 -0.01 0.07 5 1 -0.15 0.17 -0.23 0.11 0.05 0.01 -0.03 -0.09 0.08 6 1 -0.35 0.04 -0.11 -0.07 -0.01 -0.03 0.04 0.00 -0.06 7 6 -0.02 0.00 -0.02 -0.02 -0.01 -0.05 0.02 -0.01 0.09 8 1 -0.03 0.00 -0.21 0.06 -0.03 0.54 -0.20 0.01 -0.55 9 6 0.02 0.00 0.02 -0.02 -0.01 -0.05 -0.02 0.01 -0.09 10 1 0.03 0.00 0.21 0.06 -0.03 0.54 0.20 -0.01 0.55 11 6 -0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 12 1 0.02 0.00 -0.26 0.02 0.00 0.34 -0.10 0.01 -0.28 13 1 -0.03 0.09 0.25 -0.03 -0.03 -0.24 0.05 -0.01 0.18 14 6 0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 15 1 -0.02 0.00 0.26 0.02 0.00 0.34 0.10 -0.01 0.28 16 1 0.03 -0.09 -0.25 -0.03 -0.03 -0.24 -0.05 0.01 -0.18 19 20 21 A A A Frequencies -- 1067.6278 1203.2154 1251.1628 Red. masses -- 1.3440 2.0948 1.4166 Frc consts -- 0.9026 1.7868 1.3065 IR Inten -- 9.5395 0.0000 0.6357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 2 1 0.27 0.00 0.13 0.24 0.17 -0.26 -0.42 -0.11 0.03 3 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.07 4 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 5 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.07 6 1 0.27 0.00 0.13 -0.24 -0.17 0.26 -0.42 -0.11 0.03 7 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 8 1 0.40 0.07 0.09 -0.29 -0.13 0.07 0.07 0.08 -0.06 9 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 10 1 0.40 0.07 0.09 0.29 0.13 -0.07 0.07 0.08 -0.06 11 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 12 1 0.29 -0.04 0.00 -0.26 0.04 0.07 0.14 -0.02 -0.02 13 1 -0.13 0.17 0.00 0.18 -0.21 -0.05 -0.13 0.14 0.00 14 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 15 1 0.29 -0.04 0.00 0.26 -0.04 -0.07 0.14 -0.02 -0.02 16 1 -0.13 0.17 0.00 -0.18 0.21 0.05 -0.13 0.14 0.00 22 23 24 A A A Frequencies -- 1289.2660 1323.2650 1338.8378 Red. masses -- 1.2798 1.1080 1.2605 Frc consts -- 1.2533 1.1431 1.3312 IR Inten -- 6.2605 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 2 1 0.45 0.06 0.14 0.35 0.01 0.15 -0.23 0.01 -0.14 3 1 0.44 0.03 0.12 -0.45 0.03 -0.20 0.18 -0.03 0.11 4 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 5 1 0.44 0.03 0.12 0.45 -0.03 0.20 -0.18 0.03 -0.11 6 1 0.45 0.06 0.14 -0.35 -0.01 -0.15 0.23 -0.01 0.14 7 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 8 1 0.18 -0.03 -0.07 -0.27 0.01 0.10 -0.53 0.07 0.13 9 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 -0.07 0.27 -0.01 -0.10 0.53 -0.07 -0.13 11 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 12 1 -0.06 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 13 1 0.05 -0.07 -0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 15 1 -0.06 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 16 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 25 26 27 A A A Frequencies -- 1342.7268 1384.4180 1473.6683 Red. masses -- 1.2415 1.4034 1.1809 Frc consts -- 1.3188 1.5848 1.5111 IR Inten -- 1.4005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.12 0.03 0.02 0.03 -0.01 0.01 2 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.22 -0.09 -0.01 -0.19 3 1 -0.07 -0.01 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 4 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 5 1 -0.07 -0.01 -0.03 0.41 0.00 0.14 -0.01 -0.17 0.05 6 1 -0.21 -0.05 -0.03 0.45 0.02 0.22 0.09 0.01 0.19 7 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 8 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 0.17 0.01 -0.06 9 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 10 1 0.55 -0.06 -0.15 0.00 0.02 0.01 -0.17 -0.01 0.06 11 6 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 12 1 -0.30 0.07 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 13 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.07 14 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 15 1 -0.30 0.07 0.08 0.14 -0.01 -0.01 -0.39 -0.03 0.11 16 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 -0.22 0.40 0.07 28 29 30 A A A Frequencies -- 1476.1351 1509.4310 1523.9855 Red. masses -- 1.1823 1.1108 1.1071 Frc consts -- 1.5179 1.4911 1.5150 IR Inten -- 1.5162 0.0000 5.6338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 2 1 0.08 0.02 0.11 -0.20 0.00 0.44 0.16 -0.01 -0.46 3 1 -0.01 -0.11 0.04 -0.02 -0.47 0.10 0.00 0.48 -0.11 4 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 5 1 -0.01 -0.11 0.04 0.02 0.47 -0.10 0.00 0.48 -0.11 6 1 0.08 0.02 0.11 0.20 0.00 -0.44 0.16 -0.01 -0.46 7 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 9 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 11 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 13 1 -0.23 0.42 0.08 0.06 -0.12 -0.03 -0.04 0.08 0.02 14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 16 1 -0.23 0.42 0.08 -0.06 0.12 0.03 -0.04 0.08 0.02 31 32 33 A A A Frequencies -- 1731.0991 1734.3293 3022.0876 Red. masses -- 4.4521 4.5014 1.0617 Frc consts -- 7.8606 7.9774 5.7133 IR Inten -- 0.0000 18.2011 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 2 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.01 3 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.19 0.17 0.57 4 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 5 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.19 -0.17 -0.57 6 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.01 7 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 8 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 9 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 10 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 11 6 0.22 -0.12 -0.07 -0.22 0.12 0.06 0.00 0.00 0.00 12 1 -0.31 -0.17 0.08 0.30 0.17 -0.07 0.00 0.01 0.00 13 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 14 6 -0.22 0.12 0.07 -0.22 0.12 0.06 0.00 0.00 0.00 15 1 0.31 0.17 -0.08 0.30 0.17 -0.07 0.00 -0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.7015 3060.2710 3080.2849 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7468 6.0610 6.1641 IR Inten -- 53.7102 0.0000 35.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 2 1 0.04 -0.38 -0.01 0.06 -0.62 0.00 -0.06 0.58 0.00 3 1 -0.17 0.16 0.54 0.09 -0.07 -0.29 -0.11 0.09 0.35 4 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 5 1 -0.17 0.16 0.54 -0.09 0.07 0.29 -0.11 0.09 0.35 6 1 0.04 -0.38 -0.01 -0.06 0.62 0.00 -0.06 0.58 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.9143 3136.9960 3155.5484 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2776 6.2818 6.2552 IR Inten -- 0.0000 56.1806 14.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 3 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 6 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 0.01 0.68 0.02 0.01 0.67 0.02 0.00 -0.16 -0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 10 1 -0.01 -0.67 -0.02 0.01 0.67 0.02 0.00 -0.16 -0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 12 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.02 13 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.02 16 1 0.14 0.08 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 40 41 42 A A A Frequencies -- 3155.8045 3234.0465 3234.0742 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8740 6.8743 IR Inten -- 0.0000 0.0001 45.4586 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 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 12 1 0.01 -0.55 -0.02 -0.02 0.42 0.02 0.02 -0.42 -0.02 13 1 0.34 0.20 -0.08 0.47 0.27 -0.12 -0.47 -0.27 0.12 14 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 -0.01 0.55 0.02 0.02 -0.42 -0.02 0.02 -0.43 -0.02 16 1 -0.34 -0.20 0.08 -0.47 -0.27 0.12 -0.47 -0.27 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 111.337641350.457581370.93915 X 0.99998 -0.00360 -0.00547 Y 0.00351 0.99984 -0.01766 Z 0.00553 0.01764 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77794 0.06414 0.06318 Rotational constants (GHZ): 16.20962 1.33639 1.31643 Zero-point vibrational energy 374159.0 (Joules/Mol) 89.42615 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.29 116.07 173.92 318.41 501.08 (Kelvin) 568.59 663.98 901.15 964.15 1134.27 1349.98 1350.18 1352.43 1354.76 1441.72 1486.84 1490.45 1499.84 1536.08 1731.16 1800.14 1854.96 1903.88 1926.29 1931.88 1991.87 2120.28 2123.83 2171.73 2192.67 2490.66 2495.31 4348.10 4361.94 4403.04 4431.84 4511.88 4513.43 4540.12 4540.49 4653.07 4653.11 Zero-point correction= 0.142510 (Hartree/Particle) Thermal correction to Energy= 0.149858 Thermal correction to Enthalpy= 0.150802 Thermal correction to Gibbs Free Energy= 0.110926 Sum of electronic and zero-point Energies= -234.469198 Sum of electronic and thermal Energies= -234.461850 Sum of electronic and thermal Enthalpies= -234.460906 Sum of electronic and thermal Free Energies= -234.500781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.037 25.459 83.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.260 19.497 17.972 Vibration 1 0.599 1.966 4.047 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.086 Vibration 4 0.648 1.809 1.948 Vibration 5 0.726 1.579 1.174 Vibration 6 0.762 1.480 0.980 Vibration 7 0.819 1.335 0.762 Q Log10(Q) Ln(Q) Total Bot 0.949934D-51 -51.022306 -117.483202 Total V=0 0.336855D+15 14.527442 33.450672 Vib (Bot) 0.199977D-63 -63.699021 -146.672415 Vib (Bot) 1 0.279029D+01 0.445649 1.026146 Vib (Bot) 2 0.255257D+01 0.406978 0.937101 Vib (Bot) 3 0.169024D+01 0.227949 0.524872 Vib (Bot) 4 0.893305D+00 -0.049000 -0.112827 Vib (Bot) 5 0.530353D+00 -0.275435 -0.634212 Vib (Bot) 6 0.452593D+00 -0.344292 -0.792762 Vib (Bot) 7 0.368108D+00 -0.434024 -0.999378 Vib (V=0) 0.709134D+02 1.850728 4.261459 Vib (V=0) 1 0.333474D+01 0.523061 1.204393 Vib (V=0) 2 0.310108D+01 0.491513 1.131750 Vib (V=0) 3 0.226265D+01 0.354617 0.816535 Vib (V=0) 4 0.152372D+01 0.182904 0.421152 Vib (V=0) 5 0.122889D+01 0.089511 0.206108 Vib (V=0) 6 0.117442D+01 0.069823 0.160773 Vib (V=0) 7 0.112089D+01 0.049563 0.114123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162524D+06 5.210917 11.998580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055884 0.000083199 -0.000099616 2 1 0.000000174 -0.000013403 0.000042943 3 1 -0.000011939 0.000014941 0.000008498 4 6 -0.000055984 -0.000083162 0.000099624 5 1 0.000012019 -0.000014946 -0.000008461 6 1 -0.000000193 0.000013395 -0.000042973 7 6 -0.000067074 -0.000042640 0.000053950 8 1 0.000037049 -0.000000933 0.000014448 9 6 0.000067206 0.000042590 -0.000054012 10 1 -0.000037124 0.000000944 -0.000014537 11 6 0.000012974 0.000011861 -0.000042545 12 1 -0.000009926 0.000010264 0.000001541 13 1 -0.000024452 0.000003856 -0.000005443 14 6 -0.000012992 -0.000011835 0.000042705 15 1 0.000009925 -0.000010271 -0.000001572 16 1 0.000024457 -0.000003860 0.000005449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099624 RMS 0.000038856 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000056( 1) 0.000083( 17) -0.000100( 33) 2 H 0.000000( 2) -0.000013( 18) 0.000043( 34) 3 H -0.000012( 3) 0.000015( 19) 0.000008( 35) 4 C -0.000056( 4) -0.000083( 20) 0.000100( 36) 5 H 0.000012( 5) -0.000015( 21) -0.000008( 37) 6 H 0.000000( 6) 0.000013( 22) -0.000043( 38) 7 C -0.000067( 7) -0.000043( 23) 0.000054( 39) 8 H 0.000037( 8) -0.000001( 24) 0.000014( 40) 9 C 0.000067( 9) 0.000043( 25) -0.000054( 41) 10 H -0.000037( 10) 0.000001( 26) -0.000015( 42) 11 C 0.000013( 11) 0.000012( 27) -0.000043( 43) 12 H -0.000010( 12) 0.000010( 28) 0.000002( 44) 13 H -0.000024( 13) 0.000004( 29) -0.000005( 45) 14 C -0.000013( 14) -0.000012( 30) 0.000043( 46) 15 H 0.000010( 15) -0.000010( 31) -0.000002( 47) 16 H 0.000024( 16) -0.000004( 32) 0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000099624 RMS 0.000038856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00054 0.00068 0.00134 0.00354 0.01118 Eigenvalues --- 0.01254 0.01447 0.02859 0.03000 0.03447 Eigenvalues --- 0.04584 0.04837 0.06028 0.06194 0.06678 Eigenvalues --- 0.07618 0.08237 0.08785 0.08843 0.11703 Eigenvalues --- 0.13052 0.14215 0.15255 0.17100 0.17234 Eigenvalues --- 0.20251 0.21387 0.24100 0.30981 0.43226 Eigenvalues --- 0.50946 0.58362 0.58565 0.69736 0.74546 Eigenvalues --- 0.81658 0.82381 0.84123 0.95219 0.96792 Eigenvalues --- 1.48134 1.48153 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 -0.000044 0.000057 -0.000044 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05595 0.00006 0.00000 -0.00255 -0.00257 -1.05851 Y1 0.38499 0.00008 0.00000 0.00417 0.00426 0.38925 Z1 -0.93630 -0.00010 0.00000 0.00472 0.00478 -0.93151 X2 -1.26907 0.00000 0.00000 -0.00263 -0.00247 -1.27154 Y2 2.44890 -0.00001 0.00000 0.00411 0.00422 2.45312 Z2 -0.93491 0.00004 0.00000 0.01437 0.01444 -0.92047 X3 -0.45133 -0.00001 0.00000 -0.00846 -0.00863 -0.45995 Y3 -0.15007 0.00001 0.00000 0.01230 0.01234 -0.13772 Z3 -2.85115 0.00001 0.00000 0.00055 0.00057 -2.85058 X4 1.05595 -0.00006 0.00000 0.00254 0.00256 1.05851 Y4 -0.38500 -0.00008 0.00000 -0.00416 -0.00425 -0.38925 Z4 0.93632 0.00010 0.00000 -0.00475 -0.00481 0.93151 X5 0.45133 0.00001 0.00000 0.00845 0.00862 0.45995 Y5 0.15005 -0.00001 0.00000 -0.01229 -0.01233 0.13772 Z5 2.85117 -0.00001 0.00000 -0.00057 -0.00059 2.85057 X6 1.26908 0.00000 0.00000 0.00262 0.00246 1.27154 Y6 -2.44891 0.00001 0.00000 -0.00410 -0.00421 -2.45312 Z6 0.93492 -0.00004 0.00000 -0.01439 -0.01446 0.92046 X7 -3.55065 -0.00007 0.00000 -0.00123 -0.00132 -3.55198 Y7 -0.83829 -0.00004 0.00000 0.00173 0.00204 -0.83625 Z7 -0.33725 0.00005 0.00000 0.00649 0.00669 -0.33055 X8 -3.57672 0.00004 0.00000 0.00355 0.00327 -3.57345 Y8 -2.90035 0.00000 0.00000 0.00137 0.00169 -2.89866 Z8 -0.40463 0.00001 0.00000 0.01512 0.01532 -0.38931 X9 3.55066 0.00007 0.00000 0.00123 0.00132 3.55198 Y9 0.83829 0.00004 0.00000 -0.00173 -0.00204 0.83625 Z9 0.33727 -0.00005 0.00000 -0.00652 -0.00672 0.33055 X10 3.57673 -0.00004 0.00000 -0.00356 -0.00329 3.57345 Y10 2.90034 0.00000 0.00000 -0.00137 -0.00168 2.89866 Z10 0.40471 -0.00001 0.00000 -0.01520 -0.01540 0.38931 X11 -5.66217 0.00001 0.00000 -0.00516 -0.00511 -5.66728 Y11 0.38945 0.00001 0.00000 0.00029 0.00079 0.39024 Z11 0.28279 -0.00004 0.00000 -0.00408 -0.00376 0.27903 X12 -5.72817 -0.00001 0.00000 -0.00945 -0.00922 -5.73738 Y12 2.44318 0.00001 0.00000 0.00058 0.00108 2.44427 Z12 0.37767 0.00000 0.00000 -0.01294 -0.01262 0.36506 X13 -7.40815 -0.00002 0.00000 -0.00447 -0.00448 -7.41264 Y13 -0.60372 0.00000 0.00000 -0.00112 -0.00047 -0.60419 Z13 0.71084 -0.00001 0.00000 -0.00428 -0.00386 0.70698 X14 5.66216 -0.00001 0.00000 0.00517 0.00512 5.66728 Y14 -0.38945 -0.00001 0.00000 -0.00030 -0.00079 -0.39024 Z14 -0.28283 0.00004 0.00000 0.00412 0.00380 -0.27903 X15 5.72815 0.00001 0.00000 0.00947 0.00923 5.73738 Y15 -2.44317 -0.00001 0.00000 -0.00059 -0.00110 -2.44427 Z15 -0.37777 0.00000 0.00000 0.01304 0.01271 -0.36506 X16 7.40814 0.00002 0.00000 0.00448 0.00450 7.41264 Y16 0.60373 0.00000 0.00000 0.00110 0.00046 0.60419 Z16 -0.71088 0.00001 0.00000 0.00432 0.00390 -0.70698 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.015404 0.001800 NO RMS Displacement 0.006865 0.001200 NO Predicted change in Energy=-1.610630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Feb-2011|0||# freq r b3lyp/6-31g(d) geom=connectivity||Cope Rearrangement Tutorial DFT Freq uency calculation Anti2 Reactant||0,1|C,-0.55878273,0.2037304,-0.49546 622|H,-0.67156341,1.29590154,-0.4947328|H,-0.23883126,-0.0794123,-1.50 876212|C,0.55878632,-0.20373482,0.49547695|H,0.2388333,0.07940385,1.50 877338|H,0.67156954,-1.29590568,0.49473955|C,-1.87892497,-0.44360347,- 0.17846341|H,-1.89271862,-1.53479762,-0.21412288|C,1.87892683,0.443603 31,0.17847597|H,1.89272521,1.5347964,0.21416453|C,-2.99629201,0.206090 65,0.14964654|H,-3.03121624,1.29287706,0.19985663|H,-3.92022548,-0.319 47333,0.37616262|C,2.99628681,-0.20608598,-0.14966792|H,3.03120665,-1. 29287121,-0.1999066|H,3.92021874,0.31948079,-0.37618378||Version=IA32W -G03RevE.01|State=1-A|HF=-234.6117074|RMSD=2.461e-009|RMSF=3.886e-005| ZeroPoint=0.1425096|Thermal=0.1498576|Dipole=0.0000008,0.,0.0000006|Di poleDeriv=0.0168912,-0.008711,0.0145073,-0.0707319,0.1197288,0.0142415 ,0.0679126,0.0210599,0.1738515,-0.0006287,0.0209901,-0.0142025,-0.0027 037,-0.155056,0.0276358,-0.0117638,-0.0095501,0.032258,-0.0416947,0.01 47483,0.0661384,-0.0227375,0.0412225,-0.0450879,0.042796,-0.029445,-0. 1304388,0.0168874,-0.0087114,0.0145068,-0.0707307,0.1197294,0.0142376, 0.0679039,0.0210596,0.1738537,-0.0416917,0.0147471,0.0661387,-0.022737 4,0.0412225,-0.0450869,0.0427971,-0.0294445,-0.13044,-0.0006291,0.0209 901,-0.0142019,-0.0027038,-0.1550562,0.0276354,-0.011763,-0.0095518,0. 0322578,0.2087676,-0.0145803,-0.0993379,0.1594052,0.1398289,0.0154391, -0.1896258,0.0121593,-0.138646,0.0039368,0.0108033,0.0247748,-0.026376 4,-0.1417176,-0.0074367,0.0426505,-0.0022909,0.0967613,0.2087677,-0.01 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 14:51:01 2011.