Entering Link 1 = C:\G03W\l1.exe PID= 3484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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, 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-G03RevC.01 3-Apr-2004 25-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Gauche\Gauche2\react_gauche2_HF321 G_freq.chk Default route: MaxDisk=2000MB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=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 -0.76073 1.07466 0.14988 H -1.18844 1.99167 -0.24732 H -0.9193 1.07987 1.22316 C 0.76073 1.07466 -0.14988 H 1.18844 1.99167 0.24732 H 0.9193 1.07987 -1.22316 C 1.45982 -0.11007 0.46863 H 1.33332 -0.21544 1.53278 C -1.45982 -0.11007 -0.46863 H -1.33332 -0.21544 -1.53278 C 2.18634 -0.98604 -0.19149 H 2.33201 -0.91657 -1.25389 H 2.66483 -1.81088 0.3011 C -2.18634 -0.98604 0.19149 H -2.33201 -0.91657 1.25389 H -2.66483 -1.81088 -0.3011 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 -0.760729 1.074665 0.149877 2 1 0 -1.188439 1.991672 -0.247324 3 1 0 -0.919298 1.079869 1.223165 4 6 0 0.760729 1.074665 -0.149877 5 1 0 1.188439 1.991672 0.247324 6 1 0 0.919298 1.079869 -1.223165 7 6 0 1.459822 -0.110072 0.468626 8 1 0 1.333317 -0.215442 1.532780 9 6 0 -1.459822 -0.110072 -0.468626 10 1 0 -1.333317 -0.215442 -1.532780 11 6 0 2.186340 -0.986035 -0.191491 12 1 0 2.332014 -0.916569 -1.253895 13 1 0 2.664831 -1.810876 0.301095 14 6 0 -2.186340 -0.986035 0.191491 15 1 0 -2.332013 -0.916569 1.253895 16 1 0 -2.664831 -1.810876 -0.301095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087017 0.000000 3 H 1.084950 1.751045 0.000000 4 C 1.550706 2.156306 2.169738 0.000000 5 H 2.156306 2.427803 2.495236 1.087017 0.000000 6 H 2.169738 2.495236 3.060223 1.084950 1.751045 7 C 2.536937 3.455893 2.765050 1.508270 2.130716 8 H 2.821670 3.794650 2.616861 2.196262 2.558268 9 C 1.508270 2.130716 2.137822 2.536937 3.455893 10 H 2.196262 2.558268 3.073186 2.821670 3.794650 11 C 3.612234 4.500999 3.989261 2.506109 3.170979 12 H 3.937086 4.675963 4.548914 2.766369 3.466884 13 H 4.481481 5.441307 4.696019 3.486449 4.079460 14 C 2.506109 3.170979 2.633953 3.612234 4.500999 15 H 2.766369 3.466884 2.445910 3.937086 4.675963 16 H 3.486449 4.079460 3.704951 4.481481 5.441307 6 7 8 9 10 6 H 0.000000 7 C 2.137822 0.000000 8 H 3.073186 1.076814 0.000000 9 C 2.765050 3.066392 3.437783 0.000000 10 H 2.616861 3.437783 4.063076 1.076814 0.000000 11 C 2.633953 1.315635 2.072335 3.760135 3.844587 12 H 2.445910 2.092423 3.042126 3.955389 3.742192 13 H 3.704951 2.091136 2.415655 4.527468 4.679070 14 C 3.989261 3.760135 3.844587 1.315635 2.072335 15 H 4.548914 3.955389 3.742192 2.092423 3.042126 16 H 4.696019 4.527468 4.679070 2.091136 2.415655 11 12 13 14 15 11 C 0.000000 12 H 1.074592 0.000000 13 H 1.073293 1.824431 0.000000 14 C 4.389420 4.744416 4.922015 0.000000 15 H 4.744416 5.295485 5.164888 1.074592 0.000000 16 H 4.922015 5.164888 5.363574 1.073293 1.824431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256447 -0.731715 1.074665 2 1 0 -0.075951 -1.211523 1.991672 3 1 0 1.341376 -0.736173 1.079869 4 6 0 -0.256447 0.731715 1.074665 5 1 0 0.075951 1.211523 1.991672 6 1 0 -1.341376 0.736173 1.079869 7 6 0 0.256447 1.511597 -0.110072 8 1 0 1.327779 1.537579 -0.215442 9 6 0 -0.256447 -1.511597 -0.110072 10 1 0 -1.327779 -1.537579 -0.215442 11 6 0 -0.500202 2.136949 -0.986035 12 1 0 -1.572525 2.130189 -0.916569 13 1 0 -0.080601 2.680576 -1.810876 14 6 0 0.500202 -2.136949 -0.986035 15 1 0 1.572525 -2.130189 -0.916569 16 1 0 0.080601 -2.680576 -1.810876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439553 2.1870095 1.7841049 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7424710373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4495620. SCF Done: E(RHF) = -231.691666942 A.U. after 11 cycles Convg = 0.4625D-08 -V/T = 2.0018 S**2 = 0.0000 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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. FoFDir/FoFCou used for L=0 through L=1. 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= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09909 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75870 -0.75496 -0.64666 -0.63628 -0.59997 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52383 -0.50001 -0.47372 Alpha occ. eigenvalues -- -0.46621 -0.36010 -0.35783 Alpha virt. eigenvalues -- 0.19006 0.19675 0.28446 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35705 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38907 0.44026 0.50061 0.52810 Alpha virt. eigenvalues -- 0.59283 0.61876 0.84677 0.90495 0.93239 Alpha virt. eigenvalues -- 0.94757 0.94782 1.01704 1.02388 1.05188 Alpha virt. eigenvalues -- 1.08800 1.09203 1.12178 1.12278 1.14999 Alpha virt. eigenvalues -- 1.19762 1.22996 1.27925 1.30671 1.34602 Alpha virt. eigenvalues -- 1.35054 1.37259 1.40328 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46230 1.48723 1.62128 1.62819 1.65813 Alpha virt. eigenvalues -- 1.72969 1.76960 1.97845 2.18703 2.25547 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458665 0.387702 0.391228 0.248366 -0.045039 -0.041213 2 H 0.387702 0.503853 -0.023231 -0.045039 -0.001406 -0.001301 3 H 0.391228 -0.023231 0.501039 -0.041213 -0.001301 0.002910 4 C 0.248366 -0.045039 -0.041213 5.458665 0.387702 0.391228 5 H -0.045039 -0.001406 -0.001301 0.387702 0.503853 -0.023231 6 H -0.041213 -0.001301 0.002910 0.391228 -0.023231 0.501039 7 C -0.090279 0.003923 -0.001253 0.267101 -0.048809 -0.050539 8 H -0.000399 -0.000024 0.001942 -0.041261 -0.000156 0.002268 9 C 0.267101 -0.048809 -0.050539 -0.090279 0.003923 -0.001253 10 H -0.041261 -0.000156 0.002268 -0.000399 -0.000024 0.001942 11 C 0.000845 -0.000049 0.000080 -0.078364 0.000535 0.001954 12 H 0.000001 0.000000 0.000004 -0.001965 0.000080 0.002360 13 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 14 C -0.078364 0.000535 0.001954 0.000845 -0.000049 0.000080 15 H -0.001965 0.000080 0.002360 0.000001 0.000000 0.000004 16 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 7 8 9 10 11 12 1 C -0.090279 -0.000399 0.267101 -0.041261 0.000845 0.000001 2 H 0.003923 -0.000024 -0.048809 -0.000156 -0.000049 0.000000 3 H -0.001253 0.001942 -0.050539 0.002268 0.000080 0.000004 4 C 0.267101 -0.041261 -0.090279 -0.000399 -0.078364 -0.001965 5 H -0.048809 -0.000156 0.003923 -0.000024 0.000535 0.000080 6 H -0.050539 0.002268 -0.001253 0.001942 0.001954 0.002360 7 C 5.266729 0.398152 0.001749 0.000185 0.549009 -0.055074 8 H 0.398152 0.461011 0.000185 0.000019 -0.040201 0.002328 9 C 0.001749 0.000185 5.266729 0.398152 0.000698 0.000027 10 H 0.000185 0.000019 0.398152 0.461011 0.000060 0.000028 11 C 0.549009 -0.040201 0.000698 0.000060 5.187640 0.399981 12 H -0.055074 0.002328 0.000027 0.000028 0.399981 0.472017 13 H -0.051138 -0.002165 0.000006 0.000001 0.396371 -0.021823 14 C 0.000698 0.000060 0.549009 -0.040201 -0.000064 0.000000 15 H 0.000027 0.000028 -0.055074 0.002328 0.000000 0.000000 16 H 0.000006 0.000001 -0.051138 -0.002165 0.000004 0.000000 13 14 15 16 1 C -0.000071 -0.078364 -0.001965 0.002631 2 H 0.000001 0.000535 0.000080 -0.000064 3 H 0.000001 0.001954 0.002360 0.000056 4 C 0.002631 0.000845 0.000001 -0.000071 5 H -0.000064 -0.000049 0.000000 0.000001 6 H 0.000056 0.000080 0.000004 0.000001 7 C -0.051138 0.000698 0.000027 0.000006 8 H -0.002165 0.000060 0.000028 0.000001 9 C 0.000006 0.549009 -0.055074 -0.051138 10 H 0.000001 -0.040201 0.002328 -0.002165 11 C 0.396371 -0.000064 0.000000 0.000004 12 H -0.021823 0.000000 0.000000 0.000000 13 H 0.467188 0.000004 0.000000 0.000000 14 C 0.000004 5.187640 0.399981 0.396371 15 H 0.000000 0.399981 0.472017 -0.021823 16 H 0.000000 0.396371 -0.021823 0.467188 Mulliken atomic charges: 1 1 C -0.457948 2 H 0.223986 3 H 0.213695 4 C -0.457948 5 H 0.223986 6 H 0.213695 7 C -0.190485 8 H 0.218213 9 C -0.190485 10 H 0.218213 11 C -0.418499 12 H 0.202036 13 H 0.209002 14 C -0.418499 15 H 0.202036 16 H 0.209002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020268 2 H 0.000000 3 H 0.000000 4 C -0.020268 5 H 0.000000 6 H 0.000000 7 C 0.027728 8 H 0.000000 9 C 0.027728 10 H 0.000000 11 C -0.007460 12 H 0.000000 13 H 0.000000 14 C -0.007460 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101899 2 H -0.042532 3 H -0.020692 4 C 0.101899 5 H -0.042532 6 H -0.020692 7 C 0.012752 8 H 0.013582 9 C 0.012752 10 H 0.013582 11 C -0.133279 12 H 0.035484 13 H 0.032787 14 C -0.133279 15 H 0.035484 16 H 0.032787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038675 2 H 0.000000 3 H 0.000000 4 C 0.038675 5 H 0.000000 6 H 0.000000 7 C 0.026334 8 H 0.000000 9 C 0.026334 10 H 0.000000 11 C -0.065008 12 H 0.000000 13 H 0.000000 14 C -0.065008 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 735.7596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3024 YY= -41.7966 ZZ= -38.3914 XY= 0.1588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5277 YY= -2.9665 ZZ= 0.4388 XY= 0.1588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2396 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9262 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1568 XYZ= 0.7365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9965 YYYY= -702.6295 ZZZZ= -250.3384 XXXY= 34.7800 XXXZ= 0.0000 YYYX= 41.0415 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1576 XXZZ= -62.3186 YYZZ= -134.0091 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5432 N-N= 2.187424710373D+02 E-N=-9.757362415309D+02 KE= 2.312795506693D+02 Symmetry A KE= 1.166990209888D+02 Symmetry B KE= 1.145805296806D+02 Exact polarizability: 56.409 -9.130 52.071 0.000 0.000 59.720 Approx polarizability: 52.527 -6.857 38.189 0.000 0.000 50.335 Full mass-weighted force constant matrix: Low frequencies --- -3.2917 -3.0294 -0.2518 0.0009 0.0016 0.0132 Low frequencies --- 63.4456 98.0483 113.3391 Diagonal vibrational polarizability: 0.5925968 4.1657333 2.1132500 Diagonal vibrational hyperpolarizability: 0.0000228 -0.0003239 -89.6750051 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 B A Frequencies -- 63.4455 98.0483 113.3391 Red. masses -- 2.4660 2.2024 2.1810 Frc consts -- 0.0058 0.0125 0.0165 IR Inten -- 0.0309 0.0252 0.0136 Raman Activ -- 17.1837 6.2199 4.3396 Depolar (P) -- 0.7420 0.7500 0.7408 Depolar (U) -- 0.8519 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.03 0.03 -0.07 0.10 0.03 -0.07 2 1 -0.09 -0.01 -0.06 0.03 -0.05 -0.10 0.29 0.04 0.01 3 1 -0.02 -0.04 0.03 0.03 0.02 -0.08 0.10 0.17 -0.22 4 6 0.02 0.01 -0.04 0.03 0.03 0.07 -0.10 -0.03 -0.07 5 1 0.09 0.01 -0.06 0.03 -0.05 0.10 -0.29 -0.04 0.01 6 1 0.02 0.04 0.03 0.03 0.02 0.08 -0.10 -0.17 -0.22 7 6 -0.03 -0.01 -0.08 0.01 0.12 0.12 -0.01 0.13 0.07 8 1 -0.04 -0.21 -0.26 0.01 0.38 0.27 0.00 0.28 0.25 9 6 0.03 0.01 -0.08 0.01 0.12 -0.12 0.01 -0.13 0.07 10 1 0.04 0.21 -0.26 0.01 0.38 -0.27 0.00 -0.28 0.25 11 6 -0.06 0.20 0.11 -0.03 -0.13 -0.03 0.06 0.12 0.00 12 1 -0.05 0.40 0.29 -0.04 -0.40 -0.18 0.05 -0.02 -0.18 13 1 -0.10 0.20 0.08 -0.05 -0.08 -0.01 0.13 0.25 0.13 14 6 0.06 -0.20 0.11 -0.03 -0.13 0.03 -0.06 -0.12 0.00 15 1 0.05 -0.40 0.29 -0.04 -0.40 0.18 -0.05 0.02 -0.18 16 1 0.10 -0.20 0.08 -0.05 -0.08 0.01 -0.13 -0.25 0.13 4 5 6 A B A Frequencies -- 289.6159 386.6524 465.5392 Red. masses -- 2.1462 1.7109 2.1416 Frc consts -- 0.1061 0.1507 0.2735 IR Inten -- 0.0335 2.8073 0.4519 Raman Activ -- 3.3643 2.1911 5.1049 Depolar (P) -- 0.7405 0.7500 0.1287 Depolar (U) -- 0.8509 0.8571 0.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.03 0.02 -0.07 0.13 0.03 0.05 -0.10 2 1 0.28 -0.06 0.03 -0.22 0.03 0.09 0.28 0.02 -0.02 3 1 0.13 0.23 -0.08 0.02 -0.17 0.33 0.03 0.11 -0.37 4 6 -0.13 -0.05 0.03 0.02 -0.07 -0.13 -0.03 -0.05 -0.10 5 1 -0.28 0.06 0.03 -0.22 0.03 -0.09 -0.28 -0.02 -0.02 6 1 -0.13 -0.23 -0.08 0.02 -0.17 -0.33 -0.03 -0.11 -0.37 7 6 -0.08 -0.14 0.00 0.06 0.04 -0.06 0.13 -0.06 -0.01 8 1 -0.08 -0.38 -0.03 0.06 0.28 0.04 0.12 -0.05 -0.03 9 6 0.08 0.14 0.00 0.06 0.04 0.06 -0.13 0.06 -0.01 10 1 0.08 0.38 -0.03 0.06 0.28 -0.04 -0.12 0.05 -0.03 11 6 0.06 -0.01 -0.02 -0.05 0.02 0.02 -0.02 -0.08 0.11 12 1 0.06 0.26 -0.03 -0.05 -0.25 -0.02 0.00 -0.21 0.31 13 1 0.21 -0.14 -0.04 -0.16 0.28 0.13 -0.23 0.01 0.07 14 6 -0.06 0.01 -0.02 -0.05 0.02 -0.02 0.02 0.08 0.11 15 1 -0.06 -0.26 -0.03 -0.05 -0.25 0.02 0.00 0.21 0.31 16 1 -0.21 0.14 -0.04 -0.16 0.28 -0.13 0.23 -0.01 0.07 7 8 9 B A B Frequencies -- 483.6414 683.1552 729.3583 Red. masses -- 2.0145 1.4805 1.4004 Frc consts -- 0.2776 0.4071 0.4389 IR Inten -- 0.2432 8.0903 17.3630 Raman Activ -- 5.1364 22.6600 0.3641 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.01 -0.02 0.05 -0.02 0.05 -0.06 -0.01 2 1 0.23 -0.09 0.06 -0.17 -0.04 -0.12 -0.25 -0.09 -0.13 3 1 0.06 -0.13 -0.24 -0.02 -0.01 0.13 0.04 -0.28 0.21 4 6 0.06 -0.11 0.01 0.02 -0.05 -0.02 0.05 -0.06 0.01 5 1 0.23 -0.09 -0.06 0.17 0.04 -0.12 -0.25 -0.09 0.13 6 1 0.06 -0.13 0.24 0.02 0.01 0.13 0.04 -0.28 -0.21 7 6 -0.11 0.01 -0.02 -0.03 -0.12 -0.04 -0.01 0.09 0.03 8 1 -0.10 0.18 0.09 -0.02 0.14 0.16 -0.02 -0.08 -0.16 9 6 -0.11 0.01 0.02 0.03 0.12 -0.04 -0.01 0.09 -0.03 10 1 -0.10 0.18 -0.09 0.02 -0.14 0.16 -0.02 -0.08 0.16 11 6 0.02 0.08 -0.10 0.01 0.00 0.03 -0.02 0.01 -0.04 12 1 0.00 0.05 -0.39 0.00 -0.24 -0.21 -0.01 0.26 0.06 13 1 0.23 0.21 0.09 0.08 0.39 0.33 0.02 -0.32 -0.25 14 6 0.02 0.08 0.10 -0.01 0.00 0.03 -0.02 0.01 0.04 15 1 0.00 0.05 0.39 0.00 0.24 -0.21 -0.01 0.26 -0.06 16 1 0.23 0.21 -0.09 -0.08 -0.39 0.33 0.02 -0.32 0.25 10 11 12 A B A Frequencies -- 878.2730 929.0167 1051.0017 Red. masses -- 2.3753 1.9769 1.3506 Frc consts -- 1.0795 1.0053 0.8790 IR Inten -- 0.1841 0.4117 2.9367 Raman Activ -- 15.7691 2.8991 2.2133 Depolar (P) -- 0.2005 0.7500 0.2646 Depolar (U) -- 0.3341 0.8571 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.17 0.10 0.10 0.05 0.11 -0.02 -0.03 2 1 0.32 -0.34 0.13 -0.22 0.30 0.04 -0.23 0.01 -0.12 3 1 0.05 0.02 -0.12 0.09 -0.20 0.24 0.10 -0.04 0.33 4 6 -0.05 0.08 0.17 0.10 0.10 -0.05 -0.11 0.02 -0.03 5 1 -0.32 0.34 0.13 -0.22 0.30 -0.04 0.23 -0.01 -0.12 6 1 -0.05 -0.02 -0.12 0.09 -0.20 -0.24 -0.10 0.04 0.33 7 6 0.07 -0.01 -0.12 -0.09 -0.07 0.06 0.01 0.01 0.00 8 1 0.08 0.11 -0.06 -0.10 0.01 0.02 0.03 -0.14 0.24 9 6 -0.07 0.01 -0.12 -0.09 -0.07 -0.06 -0.01 -0.01 0.00 10 1 -0.08 -0.11 -0.06 -0.10 0.01 -0.02 -0.03 0.14 0.24 11 6 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.04 0.02 -0.02 12 1 0.00 -0.17 0.02 -0.02 0.10 -0.21 0.06 -0.18 0.27 13 1 -0.19 0.31 0.02 0.30 -0.04 0.22 -0.28 0.06 -0.15 14 6 0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.04 -0.02 -0.02 15 1 0.00 0.17 0.02 -0.02 0.10 0.21 -0.06 0.18 0.27 16 1 0.19 -0.31 0.02 0.30 -0.04 -0.22 0.28 -0.06 -0.15 13 14 15 B A B Frequencies -- 1072.5079 1077.5381 1108.3572 Red. masses -- 1.8491 3.0855 1.2247 Frc consts -- 1.2532 2.1108 0.8864 IR Inten -- 13.1526 0.6059 100.8015 Raman Activ -- 1.3683 13.0358 0.4312 Depolar (P) -- 0.7500 0.6604 0.7500 Depolar (U) -- 0.8571 0.7955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.17 -0.06 0.27 0.09 0.00 0.01 -0.03 2 1 0.30 0.02 0.30 -0.03 0.35 0.14 -0.06 0.00 -0.05 3 1 0.00 0.22 -0.12 -0.06 0.36 0.16 0.00 -0.02 0.02 4 6 -0.01 -0.04 -0.17 0.06 -0.27 0.09 0.00 0.01 0.03 5 1 0.30 0.02 -0.30 0.03 -0.35 0.14 -0.06 0.00 0.05 6 1 0.00 0.22 0.12 0.06 -0.36 0.16 0.00 -0.02 -0.02 7 6 -0.02 0.04 0.06 0.05 0.04 -0.04 0.00 -0.01 -0.01 8 1 -0.02 0.05 0.09 0.05 -0.02 -0.09 -0.01 -0.21 -0.17 9 6 -0.02 0.04 -0.06 -0.05 -0.04 -0.04 0.00 -0.01 0.01 10 1 -0.02 0.05 -0.09 -0.05 0.02 -0.09 -0.01 -0.21 0.17 11 6 0.00 0.01 0.06 0.01 0.05 -0.06 0.00 0.08 0.05 12 1 0.00 0.03 -0.02 0.01 -0.10 0.06 -0.02 -0.49 -0.34 13 1 0.09 -0.41 -0.17 -0.21 0.03 -0.19 -0.01 -0.19 -0.14 14 6 0.00 0.01 -0.06 -0.01 -0.05 -0.06 0.00 0.08 -0.05 15 1 0.00 0.03 0.02 -0.01 0.10 0.06 -0.02 -0.49 0.34 16 1 0.09 -0.41 0.17 0.21 -0.03 -0.19 -0.01 -0.19 0.14 16 17 18 A B A Frequencies -- 1110.7303 1158.9783 1163.0688 Red. masses -- 1.2525 1.2155 1.1879 Frc consts -- 0.9105 0.9619 0.9467 IR Inten -- 43.1321 0.9501 0.6428 Raman Activ -- 2.8395 0.2462 8.5691 Depolar (P) -- 0.7498 0.7500 0.6735 Depolar (U) -- 0.8570 0.8571 0.8049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 2 1 -0.01 0.04 0.01 0.04 -0.17 -0.04 0.01 0.08 0.04 3 1 0.00 0.03 0.01 -0.01 0.28 0.08 0.01 -0.04 0.02 4 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 5 1 0.01 -0.04 0.01 0.04 -0.17 0.04 -0.01 -0.08 0.04 6 1 0.00 -0.03 0.01 -0.01 0.28 -0.08 -0.01 0.04 0.02 7 6 0.00 0.01 0.00 0.04 0.05 0.02 0.00 0.06 0.04 8 1 0.01 0.17 0.12 0.00 -0.14 -0.40 -0.02 -0.46 -0.31 9 6 0.00 -0.01 0.00 0.04 0.05 -0.02 0.00 -0.06 0.04 10 1 -0.01 -0.17 0.12 0.00 -0.14 0.40 0.02 0.46 -0.31 11 6 0.00 -0.08 -0.06 -0.04 -0.05 0.01 0.00 -0.04 -0.03 12 1 0.02 0.47 0.33 -0.05 0.10 -0.23 0.00 -0.13 -0.08 13 1 -0.01 0.29 0.18 0.22 0.13 0.25 0.01 0.32 0.21 14 6 0.00 0.08 -0.06 -0.04 -0.05 -0.01 0.00 0.04 -0.03 15 1 -0.02 -0.47 0.33 -0.05 0.10 0.23 0.00 0.13 -0.08 16 1 0.01 -0.29 0.18 0.22 0.13 -0.25 -0.01 -0.32 0.21 19 20 21 B A A Frequencies -- 1180.9842 1306.3183 1376.4577 Red. masses -- 1.3553 1.9529 1.1610 Frc consts -- 1.1137 1.9634 1.2960 IR Inten -- 6.9586 0.0135 0.5846 Raman Activ -- 1.6377 1.6993 21.3848 Depolar (P) -- 0.7500 0.6006 0.3743 Depolar (U) -- 0.8571 0.7505 0.5447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.14 0.03 0.01 0.02 -0.06 0.00 2 1 -0.04 -0.12 -0.11 -0.15 0.08 -0.06 0.01 0.59 0.34 3 1 -0.01 0.17 0.11 0.13 -0.05 0.30 0.03 -0.12 -0.06 4 6 -0.01 0.00 0.05 -0.14 -0.03 0.01 -0.02 0.06 0.00 5 1 -0.04 -0.12 0.11 0.15 -0.08 -0.06 -0.01 -0.59 0.34 6 1 -0.01 0.17 -0.11 -0.13 0.05 0.30 -0.03 0.12 -0.06 7 6 0.04 -0.06 -0.07 0.11 0.04 -0.06 0.00 -0.05 -0.02 8 1 0.04 0.50 0.03 0.09 0.19 -0.27 0.00 0.05 0.05 9 6 0.04 -0.06 0.07 -0.11 -0.04 -0.06 0.00 0.05 -0.02 10 1 0.04 0.50 -0.03 -0.09 -0.19 -0.27 0.00 -0.05 0.05 11 6 -0.03 0.02 0.04 -0.05 -0.04 0.05 -0.01 0.02 -0.01 12 1 -0.04 0.18 -0.15 -0.06 0.17 -0.23 -0.01 -0.02 -0.04 13 1 0.16 -0.28 -0.06 0.27 -0.12 0.15 -0.04 0.04 0.00 14 6 -0.03 0.02 -0.04 0.05 0.04 0.05 0.01 -0.02 -0.01 15 1 -0.04 0.18 0.15 0.06 -0.17 -0.23 0.01 0.02 -0.04 16 1 0.16 -0.28 0.06 -0.27 0.12 0.15 0.04 -0.04 0.00 22 23 24 B A B Frequencies -- 1387.0948 1464.0637 1465.1963 Red. masses -- 1.3261 1.2618 1.2490 Frc consts -- 1.5033 1.5935 1.5798 IR Inten -- 0.6778 0.0419 1.3010 Raman Activ -- 11.2374 21.4336 25.8886 Depolar (P) -- 0.7500 0.3105 0.7500 Depolar (U) -- 0.8571 0.4738 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 -0.01 0.03 0.01 0.01 0.02 0.01 2 1 -0.03 -0.20 -0.13 0.01 -0.04 -0.02 0.03 -0.13 -0.06 3 1 0.06 0.47 0.36 -0.01 -0.19 -0.08 0.02 -0.01 0.05 4 6 0.06 -0.01 -0.01 0.01 -0.03 0.01 0.01 0.02 -0.01 5 1 -0.03 -0.20 0.13 -0.01 0.04 -0.02 0.03 -0.13 0.06 6 1 0.06 0.47 -0.36 0.01 0.19 -0.08 0.02 -0.01 -0.05 7 6 -0.07 -0.04 0.04 0.06 0.00 0.00 0.06 0.00 -0.01 8 1 -0.06 -0.02 0.09 0.12 -0.32 0.47 0.12 -0.34 0.49 9 6 -0.07 -0.04 -0.04 -0.06 0.00 0.00 0.06 0.00 0.01 10 1 -0.06 -0.02 -0.09 -0.12 0.32 0.47 0.12 -0.34 -0.49 11 6 0.02 0.03 -0.04 -0.08 0.01 -0.02 -0.08 0.01 -0.01 12 1 0.02 -0.07 0.09 -0.10 0.18 -0.25 -0.10 0.16 -0.24 13 1 -0.18 0.08 -0.10 -0.03 0.00 -0.01 -0.01 0.00 0.01 14 6 0.02 0.03 0.04 0.08 -0.01 -0.02 -0.08 0.01 0.01 15 1 0.02 -0.07 -0.09 0.10 -0.18 -0.25 -0.10 0.16 0.24 16 1 -0.18 0.08 0.10 0.03 0.00 -0.01 -0.01 0.00 -0.01 25 26 27 A B A Frequencies -- 1484.2437 1511.6725 1614.4275 Red. masses -- 1.2419 1.3229 1.1717 Frc consts -- 1.6119 1.7812 1.7994 IR Inten -- 1.0472 1.4544 2.2869 Raman Activ -- 6.8628 3.4911 11.0850 Depolar (P) -- 0.4956 0.7500 0.1588 Depolar (U) -- 0.6627 0.8571 0.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.02 0.00 -0.08 -0.08 0.01 -0.02 0.00 2 1 0.00 -0.04 -0.06 -0.05 0.57 0.24 -0.17 -0.02 -0.07 3 1 0.04 -0.62 -0.20 0.00 0.24 0.12 0.01 0.17 -0.09 4 6 -0.04 -0.08 0.02 0.00 -0.08 0.08 -0.01 0.02 0.00 5 1 0.00 0.04 -0.06 -0.05 0.57 -0.24 0.17 0.02 -0.07 6 1 -0.04 0.62 -0.20 0.00 0.24 -0.12 -0.01 -0.17 -0.09 7 6 -0.03 -0.01 0.03 0.02 0.01 0.02 0.02 -0.04 0.06 8 1 -0.05 0.12 -0.15 0.03 -0.05 0.04 0.00 0.10 -0.16 9 6 0.03 0.01 0.03 0.02 0.01 -0.02 -0.02 0.04 0.06 10 1 0.05 -0.12 -0.15 0.03 -0.05 -0.04 0.00 -0.10 -0.16 11 6 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 12 1 0.02 0.00 0.04 -0.03 0.08 -0.09 -0.02 0.23 -0.34 13 1 -0.09 0.02 -0.06 -0.06 0.01 -0.04 -0.42 0.12 -0.15 14 6 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 15 1 -0.02 0.00 0.04 -0.03 0.08 0.09 0.02 -0.23 -0.34 16 1 0.09 -0.02 -0.06 -0.06 0.01 0.04 0.42 -0.12 -0.15 28 29 30 B B A Frequencies -- 1617.7213 1645.6380 1650.0939 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8389 1.7289 1.7697 IR Inten -- 3.0694 15.8069 1.3100 Raman Activ -- 16.5206 17.8269 12.1548 Depolar (P) -- 0.7500 0.7500 0.6451 Depolar (U) -- 0.8571 0.8571 0.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.04 0.02 -0.04 -0.03 0.00 -0.05 2 1 -0.05 0.03 -0.02 0.48 -0.04 0.13 0.46 -0.05 0.11 3 1 0.01 0.11 0.05 -0.02 -0.22 0.45 -0.02 -0.15 0.46 4 6 0.01 -0.02 0.02 -0.04 0.02 0.04 0.03 0.00 -0.05 5 1 -0.05 0.03 0.02 0.48 -0.04 -0.13 -0.46 0.05 0.11 6 1 0.01 0.11 -0.05 -0.02 -0.22 -0.45 0.02 0.15 0.46 7 6 -0.02 0.04 -0.07 -0.01 0.01 0.00 0.01 -0.02 0.01 8 1 0.00 -0.12 0.18 -0.01 0.00 -0.02 0.00 0.05 -0.04 9 6 -0.02 0.04 0.07 -0.01 0.01 0.00 -0.01 0.02 0.01 10 1 0.00 -0.12 -0.18 -0.01 0.00 0.02 0.00 -0.05 -0.04 11 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 0.02 -0.24 0.36 0.00 -0.02 0.02 0.00 0.08 -0.10 13 1 0.45 -0.13 0.16 0.02 -0.01 0.01 -0.14 0.03 -0.05 14 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.02 -0.24 -0.36 0.00 -0.02 -0.02 0.00 -0.08 -0.10 16 1 0.45 -0.13 -0.16 0.02 -0.01 -0.01 0.14 -0.03 -0.05 31 32 33 B A B Frequencies -- 1858.2638 1858.7684 3183.8317 Red. masses -- 4.0313 4.0969 1.0617 Frc consts -- 8.2018 8.3398 6.3411 IR Inten -- 8.7172 6.5671 15.8559 Raman Activ -- 12.3782 31.8298 44.4604 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.04 2 1 0.04 0.06 0.06 -0.01 -0.06 -0.06 -0.21 -0.28 0.54 3 1 -0.01 -0.09 -0.07 0.01 0.06 0.10 0.30 0.01 -0.01 4 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.04 5 1 0.04 0.06 -0.06 0.01 0.06 -0.06 -0.21 -0.28 -0.54 6 1 -0.01 -0.09 0.07 -0.01 -0.06 0.10 0.30 0.01 0.01 7 6 0.12 -0.14 0.20 0.12 -0.14 0.20 0.00 0.00 0.00 8 1 0.11 0.15 -0.23 0.11 0.14 -0.22 0.00 0.00 0.00 9 6 0.12 -0.14 -0.20 -0.12 0.14 0.20 0.00 0.00 0.00 10 1 0.11 0.15 0.23 -0.11 -0.14 -0.22 0.00 0.00 0.00 11 6 -0.14 0.12 -0.17 -0.14 0.12 -0.17 0.00 0.00 0.00 12 1 -0.14 -0.19 0.29 -0.14 -0.19 0.29 -0.01 0.00 0.00 13 1 0.34 0.01 -0.04 0.34 0.01 -0.05 0.00 0.00 0.00 14 6 -0.14 0.12 0.17 0.14 -0.12 -0.17 0.00 0.00 0.00 15 1 -0.14 -0.19 -0.29 0.14 0.19 0.29 -0.01 0.00 0.00 16 1 0.34 0.01 0.04 -0.34 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A B Frequencies -- 3197.5227 3224.6519 3241.1440 Red. masses -- 1.0596 1.1018 1.0986 Frc consts -- 6.3828 6.7502 6.7994 IR Inten -- 52.1416 6.7098 27.3565 Raman Activ -- 186.0860 103.1567 24.4141 Depolar (P) -- 0.0861 0.7480 0.7500 Depolar (U) -- 0.1586 0.8558 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.06 -0.01 0.03 -0.06 -0.01 0.02 2 1 -0.19 -0.26 0.49 0.11 0.17 -0.33 0.08 0.13 -0.24 3 1 0.40 0.01 -0.01 0.58 0.00 0.00 0.63 0.00 0.00 4 6 0.02 -0.02 -0.04 0.06 0.01 0.03 -0.06 -0.01 -0.02 5 1 0.19 0.26 0.49 -0.11 -0.17 -0.33 0.08 0.13 0.24 6 1 -0.40 -0.01 -0.01 -0.58 0.00 0.00 0.63 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 37 38 39 A B B Frequencies -- 3303.2371 3304.9279 3316.4999 Red. masses -- 1.0701 1.0686 1.0855 Frc consts -- 6.8794 6.8771 7.0344 IR Inten -- 2.1066 37.1280 6.4412 Raman Activ -- 21.0867 20.8893 6.2386 Depolar (P) -- 0.5594 0.7500 0.7500 Depolar (U) -- 0.7175 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 3 1 -0.04 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 6 1 0.04 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 7 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.04 0.00 0.00 8 1 0.53 0.01 -0.05 0.50 0.01 -0.05 -0.46 -0.01 0.04 9 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 10 1 -0.53 -0.01 -0.05 0.50 0.01 0.05 -0.46 -0.01 -0.04 11 6 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.01 -0.02 12 1 0.30 0.00 -0.02 0.32 0.00 -0.02 0.46 0.01 -0.03 13 1 -0.14 -0.17 0.27 -0.15 -0.18 0.28 -0.11 -0.13 0.20 14 6 0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.03 0.01 0.02 15 1 -0.30 0.00 -0.02 0.32 0.00 0.02 0.46 0.01 0.03 16 1 0.14 0.17 0.27 -0.15 -0.18 -0.28 -0.11 -0.13 -0.20 40 41 42 A A B Frequencies -- 3316.6068 3385.4128 3385.7969 Red. masses -- 1.0837 1.1138 1.1138 Frc consts -- 7.0235 7.5214 7.5228 IR Inten -- 2.5881 9.9894 32.0379 Raman Activ -- 224.2934 78.1282 48.3711 Depolar (P) -- 0.1386 0.5338 0.7500 Depolar (U) -- 0.2434 0.6961 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 7 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.43 0.01 -0.04 0.12 0.00 -0.01 -0.12 0.00 0.01 9 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.43 -0.01 -0.04 -0.12 0.00 -0.01 -0.12 0.00 -0.01 11 6 0.03 -0.02 0.02 -0.05 -0.02 0.04 0.05 0.02 -0.04 12 1 -0.48 -0.01 0.03 0.42 0.00 -0.02 -0.42 0.00 0.02 13 1 0.11 0.14 -0.21 0.21 0.28 -0.42 -0.21 -0.28 0.42 14 6 -0.03 0.02 0.02 0.05 0.02 0.04 0.05 0.02 0.04 15 1 0.48 0.01 0.03 -0.42 0.00 -0.02 -0.42 0.00 -0.02 16 1 -0.11 -0.14 -0.21 -0.21 -0.28 -0.42 -0.21 -0.28 -0.42 ------------------- - 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 -- 314.19834 825.209591011.56676 X -0.13294 0.00000 0.99112 Y 0.99112 0.00000 0.13294 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27567 0.10496 0.08562 Rotational constants (GHZ): 5.74396 2.18701 1.78410 Zero-point vibrational energy 401603.4 (Joules/Mol) 95.98551 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.28 141.07 163.07 416.69 556.31 (Kelvin) 669.81 695.85 982.91 1049.38 1263.64 1336.65 1512.16 1543.10 1550.34 1594.68 1598.09 1667.51 1673.39 1699.17 1879.50 1980.41 1995.72 2106.46 2108.09 2135.49 2174.96 2322.80 2327.54 2367.70 2374.11 2673.62 2674.35 4580.82 4600.52 4639.55 4663.28 4752.62 4755.05 4771.70 4771.85 4870.85 4871.40 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160818 Thermal correction to Gibbs Free Energy= 0.122186 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531793 Sum of electronic and thermal Enthalpies= -231.530849 Sum of electronic and thermal Free Energies= -231.569481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.328 81.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.686 Vibrational 98.545 17.367 16.491 Vibration 1 0.597 1.972 4.347 Vibration 2 0.603 1.951 3.493 Vibration 3 0.607 1.938 3.211 Vibration 4 0.686 1.693 1.476 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.628676D-56 -56.201573 -129.408904 Total V=0 0.143290D+15 14.156215 32.595890 Vib (Bot) 0.234656D-68 -68.629568 -158.025421 Vib (Bot) 1 0.325346D+01 0.512346 1.179720 Vib (Bot) 2 0.209391D+01 0.320958 0.739034 Vib (Bot) 3 0.180577D+01 0.256662 0.590987 Vib (Bot) 4 0.660438D+00 -0.180168 -0.414852 Vib (Bot) 5 0.465431D+00 -0.332145 -0.764791 Vib (Bot) 6 0.363679D+00 -0.439282 -1.011485 Vib (Bot) 7 0.344725D+00 -0.462527 -1.065007 Vib (V=0) 0.534835D+02 1.728220 3.979374 Vib (V=0) 1 0.379166D+01 0.578829 1.332804 Vib (V=0) 2 0.265278D+01 0.423701 0.975609 Vib (V=0) 3 0.237371D+01 0.375428 0.864456 Vib (V=0) 4 0.132836D+01 0.123315 0.283944 Vib (V=0) 5 0.118310D+01 0.073022 0.168138 Vib (V=0) 6 0.111827D+01 0.048548 0.111786 Vib (V=0) 7 0.110732D+01 0.044273 0.101941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916638D+05 4.962198 11.425883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065061 0.000057155 0.000043815 2 1 0.000011348 -0.000035456 0.000007037 3 1 0.000002830 -0.000009686 0.000001700 4 6 0.000065061 0.000057155 -0.000043815 5 1 -0.000011348 -0.000035456 -0.000007037 6 1 -0.000002830 -0.000009686 -0.000001700 7 6 -0.000043669 -0.000009024 0.000020740 8 1 0.000001635 -0.000001135 0.000009062 9 6 0.000043669 -0.000009024 -0.000020740 10 1 -0.000001635 -0.000001135 -0.000009062 11 6 0.000084095 0.000014148 -0.000009850 12 1 -0.000020597 -0.000009757 -0.000004035 13 1 -0.000026363 -0.000006247 0.000002465 14 6 -0.000084095 0.000014148 0.000009850 15 1 0.000020597 -0.000009757 0.000004035 16 1 0.000026363 -0.000006247 -0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084095 RMS 0.000030352 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000065( 1) 0.000057( 17) 0.000044( 33) 2 H 0.000011( 2) -0.000035( 18) 0.000007( 34) 3 H 0.000003( 3) -0.000010( 19) 0.000002( 35) 4 C 0.000065( 4) 0.000057( 20) -0.000044( 36) 5 H -0.000011( 5) -0.000035( 21) -0.000007( 37) 6 H -0.000003( 6) -0.000010( 22) -0.000002( 38) 7 C -0.000044( 7) -0.000009( 23) 0.000021( 39) 8 H 0.000002( 8) -0.000001( 24) 0.000009( 40) 9 C 0.000044( 9) -0.000009( 25) -0.000021( 41) 10 H -0.000002( 10) -0.000001( 26) -0.000009( 42) 11 C 0.000084( 11) 0.000014( 27) -0.000010( 43) 12 H -0.000021( 12) -0.000010( 28) -0.000004( 44) 13 H -0.000026( 13) -0.000006( 29) 0.000002( 45) 14 C -0.000084( 14) 0.000014( 30) 0.000010( 46) 15 H 0.000021( 15) -0.000010( 31) 0.000004( 47) 16 H 0.000026( 16) -0.000006( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000084095 RMS 0.000030352 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 --- 0.00036 0.00080 0.00123 0.00668 0.01060 Eigenvalues --- 0.01704 0.01802 0.03320 0.03338 0.05709 Eigenvalues --- 0.05858 0.05986 0.06659 0.07313 0.07647 Eigenvalues --- 0.08360 0.09610 0.11483 0.11982 0.12972 Eigenvalues --- 0.14974 0.17153 0.18593 0.19840 0.22150 Eigenvalues --- 0.25021 0.27779 0.28961 0.35809 0.43595 Eigenvalues --- 0.57902 0.63361 0.65645 0.75196 0.82988 Eigenvalues --- 0.84098 0.88847 0.96553 1.04593 1.07745 Eigenvalues --- 1.70552 1.70790 Angle between quadratic step and forces= 80.74 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000055 0.000000 0.000000 -0.000009 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.43757 -0.00007 0.00000 0.00004 0.00004 -1.43753 Y1 2.03082 0.00006 0.00000 -0.00016 -0.00011 2.03071 Z1 0.28323 0.00004 0.00000 0.00075 0.00074 0.28396 X2 -2.24582 0.00001 0.00000 -0.00031 -0.00031 -2.24613 Y2 3.76371 -0.00004 0.00000 0.00001 0.00006 3.76378 Z2 -0.46737 0.00001 0.00000 0.00183 0.00181 -0.46557 X3 -1.73722 0.00000 0.00000 0.00104 0.00102 -1.73620 Y3 2.04066 -0.00001 0.00000 -0.00125 -0.00120 2.03946 Z3 2.31145 0.00000 0.00000 0.00089 0.00088 2.31232 X4 1.43757 0.00007 0.00000 -0.00004 -0.00004 1.43753 Y4 2.03082 0.00006 0.00000 -0.00016 -0.00011 2.03071 Z4 -0.28323 -0.00004 0.00000 -0.00075 -0.00074 -0.28396 X5 2.24582 -0.00001 0.00000 0.00031 0.00031 2.24613 Y5 3.76371 -0.00004 0.00000 0.00001 0.00006 3.76378 Z5 0.46737 -0.00001 0.00000 -0.00183 -0.00181 0.46557 X6 1.73722 0.00000 0.00000 -0.00104 -0.00102 1.73620 Y6 2.04066 -0.00001 0.00000 -0.00125 -0.00120 2.03946 Z6 -2.31145 0.00000 0.00000 -0.00089 -0.00088 -2.31232 X7 2.75866 -0.00004 0.00000 0.00026 0.00025 2.75892 Y7 -0.20801 -0.00001 0.00000 0.00027 0.00032 -0.20768 Z7 0.88557 0.00002 0.00000 -0.00010 -0.00008 0.88550 X8 2.51960 0.00000 0.00000 0.00033 0.00030 2.51991 Y8 -0.40713 0.00000 0.00000 0.00088 0.00094 -0.40619 Z8 2.89653 0.00001 0.00000 -0.00001 0.00001 2.89655 X9 -2.75866 0.00004 0.00000 -0.00026 -0.00025 -2.75892 Y9 -0.20801 -0.00001 0.00000 0.00027 0.00032 -0.20768 Z9 -0.88557 -0.00002 0.00000 0.00010 0.00008 -0.88550 X10 -2.51960 0.00000 0.00000 -0.00033 -0.00030 -2.51991 Y10 -0.40713 0.00000 0.00000 0.00088 0.00094 -0.40619 Z10 -2.89653 -0.00001 0.00000 0.00001 -0.00001 -2.89655 X11 4.13158 0.00008 0.00000 0.00079 0.00079 4.13238 Y11 -1.86334 0.00001 0.00000 0.00020 0.00025 -1.86308 Z11 -0.36187 -0.00001 0.00000 0.00048 0.00052 -0.36134 X12 4.40687 -0.00002 0.00000 0.00035 0.00037 4.40724 Y12 -1.73206 -0.00001 0.00000 -0.00074 -0.00068 -1.73275 Z12 -2.36952 0.00000 0.00000 0.00037 0.00041 -2.36911 X13 5.03580 -0.00003 0.00000 0.00044 0.00043 5.03623 Y13 -3.42206 -0.00001 0.00000 0.00036 0.00042 -3.42164 Z13 0.56899 0.00000 0.00000 0.00106 0.00111 0.57009 X14 -4.13158 -0.00008 0.00000 -0.00079 -0.00079 -4.13238 Y14 -1.86334 0.00001 0.00000 0.00020 0.00025 -1.86308 Z14 0.36187 0.00001 0.00000 -0.00048 -0.00052 0.36134 X15 -4.40687 0.00002 0.00000 -0.00035 -0.00037 -4.40724 Y15 -1.73206 -0.00001 0.00000 -0.00074 -0.00068 -1.73275 Z15 2.36952 0.00000 0.00000 -0.00037 -0.00041 2.36911 X16 -5.03580 0.00003 0.00000 -0.00044 -0.00043 -5.03623 Y16 -3.42206 -0.00001 0.00000 0.00036 0.00042 -3.42164 Z16 -0.56899 0.00000 0.00000 -0.00106 -0.00111 -0.57009 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-8.175569D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Nov-2015|0||# FREQ RHF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.7607292317,1.07466 46911,0.1498773026|H,-1.1884391117,1.9916718011,-0.2473240274|H,-0.919 2978317,1.0798691711,1.2231648326|C,0.7607292275,1.0746646941,-0.14987 73026|H,1.1884391039,1.9916718058,0.2473240274|H,0.9192978275,1.079869 1747,-1.2231648326|C,1.4598218783,-0.1100717489,0.4686258926|H,1.33331 68083,-0.2154415589,1.5327795626|C,-1.4598218778,-0.1100717547,-0.4686 258926|H,-1.3333168074,-0.2154415642,-1.5327795626|C,2.1863399183,-0.9 860354289,-0.1914913574|H,2.3320134983,-0.9165685789,-1.2538949474|H,2 .6648309383,-1.8108758589,0.3010952026|C,-2.1863399144,-0.9860354376,0 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 02:19:21 2015.