Entering Link 1 = C:\G03W\l1.exe PID= 2588. 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. 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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 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 24-Nov-2015 ****************************************** %chk=C:\Documents and Settings\Administrator\Desktop\Computational Lab\Optimisin g Reactants and Products\New Folder\Anti\Anti2\react_anti2_B3LYP631Gd_freq.chk Default route: MaxDisk=2000MB ---------------------------------------- # 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=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55943 -0.17861 0.50425 H 0.66825 -1.26964 0.56261 H 0.24359 0.1603 1.50167 C -0.55943 0.17861 -0.50425 H -0.66825 1.26964 -0.56261 H -0.24359 -0.1603 -1.50167 C -1.88107 -0.44556 -0.14936 H -1.89665 -1.53684 -0.1173 C -2.99801 0.225 0.13533 H -3.03115 1.31286 0.11825 H -3.92332 -0.28408 0.39186 C 1.88107 0.44556 0.14936 H 1.89665 1.53684 0.1173 C 2.99801 -0.225 -0.13533 H 3.03115 -1.31286 -0.11825 H 3.92332 0.28408 -0.39186 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 0.559426 -0.178613 0.504254 2 1 0 0.668253 -1.269637 0.562614 3 1 0 0.243586 0.160301 1.501669 4 6 0 -0.559426 0.178613 -0.504254 5 1 0 -0.668253 1.269637 -0.562614 6 1 0 -0.243586 -0.160301 -1.501669 7 6 0 -1.881070 -0.445555 -0.149356 8 1 0 -1.896654 -1.536841 -0.117304 9 6 0 -2.998009 0.225000 0.135325 10 1 0 -3.031150 1.312860 0.118252 11 1 0 -3.923320 -0.284085 0.391862 12 6 0 1.881070 0.445555 0.149356 13 1 0 1.896654 1.536841 0.117304 14 6 0 2.998009 -0.225000 -0.135325 15 1 0 3.031150 -1.312860 -0.118252 16 1 0 3.923320 0.284085 -0.391862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097990 0.000000 3 H 1.099752 1.762637 0.000000 4 C 1.548073 2.177804 2.160762 0.000000 5 H 2.177804 3.082255 2.514625 1.097990 0.000000 6 H 2.160762 2.514625 3.059438 1.099752 1.762637 7 C 2.540568 2.772194 2.758098 1.504088 2.140932 8 H 2.874621 2.666915 3.175215 2.209229 3.095737 9 C 3.599216 3.982209 3.518383 2.521487 2.646912 10 H 3.907137 4.533468 3.737128 2.789883 2.459416 11 H 4.485395 4.699257 4.335004 3.511823 3.731023 12 C 1.504088 2.140932 2.142773 2.540568 2.772194 13 H 2.209229 3.095737 2.558117 2.874621 2.666915 14 C 2.521487 2.646912 3.227236 3.599216 3.982209 15 H 2.789883 2.459416 3.544695 3.907137 4.533468 16 H 3.511823 3.731023 4.140197 4.485395 4.699257 6 7 8 9 10 6 H 0.000000 7 C 2.142773 0.000000 8 H 2.558117 1.091868 0.000000 9 C 3.227236 1.333507 2.093058 0.000000 10 H 3.544695 2.118094 3.076258 1.088498 0.000000 11 H 4.140197 2.118909 2.436396 1.086821 1.849612 12 C 2.758098 3.877757 4.274599 4.884081 4.988295 13 H 3.175215 4.274599 4.887918 5.067442 4.932891 14 C 3.518383 4.884081 5.067442 6.018968 6.227364 15 H 3.737128 4.988295 4.932891 6.227364 6.610735 16 H 4.335004 5.855094 6.104363 6.941629 7.048635 11 12 13 14 15 11 H 0.000000 12 C 5.855094 0.000000 13 H 6.104363 1.091868 0.000000 14 C 6.941629 1.333507 2.093058 0.000000 15 H 7.048635 2.118094 3.076258 1.088498 0.000000 16 H 7.906125 2.118909 2.436396 1.086821 1.849612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559426 -0.178613 0.504254 2 1 0 0.668253 -1.269637 0.562614 3 1 0 0.243586 0.160301 1.501669 4 6 0 -0.559426 0.178613 -0.504254 5 1 0 -0.668253 1.269637 -0.562614 6 1 0 -0.243586 -0.160301 -1.501669 7 6 0 -1.881070 -0.445555 -0.149356 8 1 0 -1.896654 -1.536841 -0.117304 9 6 0 -2.998009 0.225000 0.135325 10 1 0 -3.031150 1.312860 0.118252 11 1 0 -3.923320 -0.284085 0.391862 12 6 0 1.881070 0.445555 0.149356 13 1 0 1.896654 1.536841 0.117304 14 6 0 2.998009 -0.225000 -0.135325 15 1 0 3.031150 -1.312860 -0.118252 16 1 0 3.923320 0.284085 -0.391862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712295 1.3349711 1.3145998 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.4929194210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. 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) = -234.611702764 A.U. after 13 cycles Convg = 0.2279D-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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31246 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68783 0.70388 Alpha virt. eigenvalues -- 0.74651 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90037 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60911 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98940 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61743 2.78451 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054570 0.367794 0.363097 0.351931 -0.038452 -0.044003 2 H 0.367794 0.597728 -0.035506 -0.038452 0.005353 -0.004592 3 H 0.363097 -0.035506 0.596301 -0.044003 -0.004592 0.006301 4 C 0.351931 -0.038452 -0.044003 5.054570 0.367794 0.363097 5 H -0.038452 0.005353 -0.004592 0.367794 0.597728 -0.035506 6 H -0.044003 -0.004592 0.006301 0.363097 -0.035506 0.596301 7 C -0.041043 -0.002061 0.000499 0.388372 -0.037939 -0.032381 8 H -0.002102 0.004038 -0.000168 -0.056887 0.005400 -0.001962 9 C -0.001604 0.000082 0.001656 -0.032353 -0.006779 0.000826 10 H 0.000191 0.000020 0.000066 -0.012411 0.007092 0.000154 11 H -0.000102 0.000005 -0.000051 0.004905 0.000054 -0.000207 12 C 0.388372 -0.037939 -0.032381 -0.041043 -0.002061 0.000499 13 H -0.056887 0.005400 -0.001962 -0.002102 0.004038 -0.000168 14 C -0.032353 -0.006779 0.000826 -0.001604 0.000082 0.001656 15 H -0.012411 0.007092 0.000154 0.000191 0.000020 0.000066 16 H 0.004905 0.000054 -0.000207 -0.000102 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041043 -0.002102 -0.001604 0.000191 -0.000102 0.388372 2 H -0.002061 0.004038 0.000082 0.000020 0.000005 -0.037939 3 H 0.000499 -0.000168 0.001656 0.000066 -0.000051 -0.032381 4 C 0.388372 -0.056887 -0.032353 -0.012411 0.004905 -0.041043 5 H -0.037939 0.005400 -0.006779 0.007092 0.000054 -0.002061 6 H -0.032381 -0.001962 0.000826 0.000154 -0.000207 0.000499 7 C 4.770325 0.367106 0.685004 -0.035280 -0.024701 0.003962 8 H 0.367106 0.610150 -0.047498 0.006122 -0.008204 0.000030 9 C 0.685004 -0.047498 5.007027 0.368724 0.365380 -0.000045 10 H -0.035280 0.006122 0.368724 0.574899 -0.043771 -0.000008 11 H -0.024701 -0.008204 0.365380 -0.043771 0.568437 0.000002 12 C 0.003962 0.000030 -0.000045 -0.000008 0.000002 4.770325 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367106 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.685004 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035280 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024701 13 14 15 16 1 C -0.056887 -0.032353 -0.012411 0.004905 2 H 0.005400 -0.006779 0.007092 0.000054 3 H -0.001962 0.000826 0.000154 -0.000207 4 C -0.002102 -0.001604 0.000191 -0.000102 5 H 0.004038 0.000082 0.000020 0.000005 6 H -0.000168 0.001656 0.000066 -0.000051 7 C 0.000030 -0.000045 -0.000008 0.000002 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367106 0.685004 -0.035280 -0.024701 13 H 0.610150 -0.047498 0.006122 -0.008204 14 C -0.047498 5.007027 0.368724 0.365380 15 H 0.006122 0.368724 0.574899 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568437 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137763 3 H 0.149972 4 C -0.301901 5 H 0.137763 6 H 0.149972 7 C -0.041841 8 H 0.123969 9 C -0.340420 10 H 0.134203 11 H 0.138254 12 C -0.041841 13 H 0.123969 14 C -0.340420 15 H 0.134203 16 H 0.138254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014165 2 H 0.000000 3 H 0.000000 4 C -0.014165 5 H 0.000000 6 H 0.000000 7 C 0.082128 8 H 0.000000 9 C -0.067963 10 H 0.000000 11 H 0.000000 12 C 0.082128 13 H 0.000000 14 C -0.067963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103726 2 H -0.041199 3 H -0.043778 4 C 0.103726 5 H -0.041199 6 H -0.043778 7 C 0.069932 8 H -0.013623 9 C -0.106860 10 H 0.017942 11 H 0.013860 12 C 0.069932 13 H -0.013623 14 C -0.106860 15 H 0.017942 16 H 0.013860 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018750 2 H 0.000000 3 H 0.000000 4 C 0.018750 5 H 0.000000 6 H 0.000000 7 C 0.056309 8 H 0.000000 9 C -0.075058 10 H 0.000000 11 H 0.000000 12 C 0.056309 13 H 0.000000 14 C -0.075058 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1502 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= -38.3807 YY= -35.7641 ZZ= -40.5726 XY= 0.0872 XZ= -1.1510 YZ= 0.1057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4750 ZZ= -2.3335 XY= 0.0872 XZ= -1.1510 YZ= 0.1057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2167 YYYY= -100.1728 ZZZZ= -84.2128 XXXY= 8.1927 XXXZ= -27.9064 YYYX= 0.4973 YYYZ= 0.9490 ZZZX= 0.2434 ZZZY= 2.0306 XXYY= -187.2514 XXZZ= -215.7593 YYZZ= -33.3412 XXYZ= -1.7218 YYXZ= -0.3386 ZZXY= 0.8764 N-N= 2.114929194210D+02 E-N=-9.649527802827D+02 KE= 2.322235369509D+02 Symmetry AG KE= 1.176808781388D+02 Symmetry AU KE= 1.145426588121D+02 Exact polarizability: 93.114 -8.566 58.949 -9.528 1.172 37.814 Approx polarizability: 117.145 -19.619 87.966 -15.922 4.379 53.978 Full mass-weighted force constant matrix: Low frequencies --- -19.3483 -12.0951 -2.3108 0.0006 0.0009 0.0012 Low frequencies --- 72.4825 79.9894 119.9158 Diagonal vibrational polarizability: 1.5929658 0.9655665 3.7822602 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 AU AU AG Frequencies -- 72.4825 79.9894 119.9124 Red. masses -- 2.7162 2.6719 2.4712 Frc consts -- 0.0084 0.0101 0.0209 IR Inten -- 0.0184 0.1188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.09 0.10 2 1 0.04 -0.01 0.10 -0.11 0.18 0.15 -0.06 0.10 0.29 3 1 0.05 -0.03 0.14 0.05 0.30 0.03 -0.19 0.25 0.00 4 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.09 -0.10 5 1 0.04 -0.01 0.10 -0.11 0.18 0.15 0.06 -0.10 -0.29 6 1 0.05 -0.03 0.14 0.05 0.30 0.03 0.19 -0.25 0.00 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.04 -0.13 8 1 0.07 0.01 0.32 0.19 -0.01 -0.17 -0.06 -0.04 -0.28 9 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 0.13 0.02 0.10 10 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 0.23 0.02 0.27 11 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 0.11 0.07 0.12 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.04 0.13 13 1 0.07 0.01 0.32 0.19 -0.01 -0.17 0.06 0.04 0.28 14 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 -0.13 -0.02 -0.10 15 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 -0.23 -0.02 -0.27 16 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 -0.11 -0.07 -0.12 4 5 6 AU AG AG Frequencies -- 219.7067 348.8432 394.2851 Red. masses -- 1.7689 2.4945 1.9799 Frc consts -- 0.0503 0.1789 0.1813 IR Inten -- 0.1589 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 -0.08 0.01 -0.06 -0.03 0.08 2 1 0.03 -0.03 0.21 -0.05 -0.09 -0.16 -0.23 -0.04 0.24 3 1 0.10 0.05 0.13 -0.11 -0.22 0.04 -0.09 0.17 0.00 4 6 0.02 -0.04 0.13 0.07 0.08 -0.01 0.06 0.03 -0.08 5 1 0.03 -0.03 0.21 0.05 0.09 0.16 0.23 0.04 -0.24 6 1 0.10 0.05 0.13 0.11 0.22 -0.04 0.09 -0.17 0.00 7 6 -0.04 -0.02 -0.10 0.17 0.01 0.04 0.03 0.15 -0.02 8 1 -0.17 -0.03 -0.41 0.29 0.01 0.29 0.12 0.15 0.09 9 6 0.01 0.04 -0.03 0.16 -0.01 -0.02 -0.08 -0.05 0.04 10 1 0.17 0.05 0.27 0.11 -0.01 -0.28 -0.38 -0.06 -0.01 11 1 -0.08 0.10 -0.27 0.21 0.01 0.18 0.08 -0.29 0.15 12 6 -0.04 -0.02 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.02 13 1 -0.17 -0.03 -0.41 -0.29 -0.01 -0.29 -0.12 -0.15 -0.09 14 6 0.01 0.04 -0.03 -0.16 0.01 0.02 0.08 0.05 -0.04 15 1 0.17 0.05 0.27 -0.11 0.01 0.28 0.38 0.06 0.01 16 1 -0.08 0.10 -0.27 -0.21 -0.01 -0.18 -0.08 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 461.6699 625.6895 669.4102 Red. masses -- 1.9585 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8943 0.0000 20.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.00 -0.03 0.01 -0.04 0.03 -0.03 0.05 2 1 -0.29 0.05 0.18 -0.11 0.01 0.11 0.06 -0.02 0.20 3 1 -0.06 0.27 -0.05 0.09 0.18 -0.06 0.18 0.13 0.04 4 6 -0.10 0.06 0.00 0.03 -0.01 0.04 0.03 -0.03 0.05 5 1 -0.29 0.05 0.18 0.11 -0.01 -0.11 0.06 -0.02 0.20 6 1 -0.06 0.27 -0.05 -0.09 -0.18 0.06 0.18 0.13 0.04 7 6 0.00 -0.13 0.01 0.08 0.04 0.11 -0.04 0.01 -0.12 8 1 0.04 -0.13 0.10 0.03 0.03 -0.23 0.01 0.02 0.21 9 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.33 0.03 -0.18 0.06 -0.01 0.31 -0.14 0.00 -0.28 11 1 0.00 0.26 0.10 -0.05 -0.09 -0.49 0.13 -0.02 0.47 12 6 0.00 -0.13 0.01 -0.08 -0.04 -0.11 -0.04 0.01 -0.12 13 1 0.04 -0.13 0.10 -0.03 -0.03 0.23 0.01 0.02 0.21 14 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 0.33 0.03 -0.18 -0.06 0.01 -0.31 -0.14 0.00 -0.28 16 1 0.00 0.26 0.10 0.05 0.09 0.49 0.13 -0.02 0.47 10 11 12 AU AU AG Frequencies -- 787.8524 938.3066 938.5881 Red. masses -- 1.2181 2.0213 1.3479 Frc consts -- 0.4455 1.0485 0.6996 IR Inten -- 4.0238 10.5789 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.05 0.13 0.06 -0.04 -0.01 -0.03 0.02 2 1 0.05 -0.02 0.46 0.17 0.07 -0.04 -0.05 -0.03 0.04 3 1 -0.16 0.39 -0.26 0.15 0.07 -0.04 -0.02 0.00 0.01 4 6 0.04 -0.05 -0.05 0.13 0.06 -0.04 0.01 0.03 -0.02 5 1 0.05 -0.02 0.46 0.17 0.07 -0.04 0.05 0.03 -0.04 6 1 -0.16 0.39 -0.26 0.15 0.07 -0.04 0.02 0.00 -0.01 7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02 8 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 0.05 -0.01 0.00 9 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 0.01 -0.01 0.11 10 1 -0.10 0.01 0.05 0.32 -0.01 0.15 -0.03 -0.02 -0.46 11 1 0.00 -0.06 -0.10 -0.25 0.35 0.26 -0.20 0.08 -0.47 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.05 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 -0.01 0.01 -0.11 15 1 -0.10 0.01 0.05 0.32 -0.01 0.15 0.03 0.02 0.46 16 1 0.00 -0.06 -0.10 -0.25 0.35 0.26 0.20 -0.08 0.47 13 14 15 AU AG AG Frequencies -- 940.0679 941.8161 1002.1351 Red. masses -- 1.4131 1.4225 1.8503 Frc consts -- 0.7358 0.7434 1.0948 IR Inten -- 63.0206 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.03 -0.08 2 1 0.06 0.02 -0.02 0.19 0.11 -0.19 0.03 -0.02 0.22 3 1 0.06 0.02 -0.01 -0.04 -0.11 0.01 0.38 0.30 -0.11 4 6 0.04 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.03 0.08 5 1 0.06 0.02 -0.02 -0.19 -0.11 0.19 -0.03 0.02 -0.22 6 1 0.06 0.02 -0.01 0.04 0.11 -0.01 -0.38 -0.30 0.11 7 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.04 -0.06 8 1 0.02 -0.02 0.01 -0.23 0.03 0.07 0.14 0.04 -0.21 9 6 0.00 -0.01 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 10 1 -0.03 -0.02 -0.47 -0.38 0.03 -0.06 -0.02 -0.02 -0.24 11 1 -0.22 0.10 -0.44 0.21 -0.32 -0.16 0.14 -0.07 0.15 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.04 0.06 13 1 0.02 -0.02 0.01 0.23 -0.03 -0.07 -0.14 -0.04 0.21 14 6 0.00 -0.01 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 15 1 -0.03 -0.02 -0.47 0.38 -0.03 0.06 0.02 0.02 0.24 16 1 -0.22 0.10 -0.44 -0.21 0.32 0.16 -0.14 0.07 -0.15 16 17 18 AG AU AG Frequencies -- 1033.8864 1035.9781 1042.7152 Red. masses -- 2.5025 1.0877 1.3200 Frc consts -- 1.5761 0.6878 0.8456 IR Inten -- 0.0000 19.7618 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 2 1 0.34 -0.04 0.11 0.08 0.01 0.03 -0.05 0.01 0.06 3 1 0.15 -0.16 0.24 -0.11 -0.05 -0.01 0.03 0.09 -0.09 4 6 -0.15 0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 0.07 5 1 -0.34 0.04 -0.11 0.08 0.01 0.03 0.05 -0.01 -0.06 6 1 -0.15 0.16 -0.24 -0.11 -0.05 -0.01 -0.03 -0.09 0.09 7 6 0.02 0.01 0.02 0.02 0.02 0.05 -0.02 0.01 -0.09 8 1 0.04 0.02 0.22 -0.05 0.00 -0.54 0.20 0.02 0.55 9 6 0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 10 1 -0.02 0.02 0.27 -0.02 -0.02 -0.34 0.10 0.00 0.27 11 1 0.03 -0.10 -0.25 0.03 0.05 0.24 -0.05 0.00 -0.18 12 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 0.02 -0.01 0.09 13 1 -0.04 -0.02 -0.22 -0.05 0.00 -0.54 -0.20 -0.02 -0.55 14 6 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.02 -0.02 -0.27 -0.02 -0.02 -0.34 -0.10 0.00 -0.27 16 1 -0.03 0.10 0.25 0.03 0.05 0.24 0.05 0.00 0.18 19 20 21 AU AG AU Frequencies -- 1068.0003 1203.2666 1251.0463 Red. masses -- 1.3472 2.0979 1.4167 Frc consts -- 0.9054 1.7896 1.3064 IR Inten -- 9.5713 0.0000 0.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.01 -0.03 -0.07 -0.02 2 1 0.27 0.00 0.13 0.24 0.15 -0.27 -0.42 -0.10 0.04 3 1 -0.30 -0.06 -0.04 0.07 -0.14 0.12 0.45 0.11 0.07 4 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.02 5 1 0.27 0.00 0.13 -0.24 -0.15 0.27 -0.42 -0.10 0.04 6 1 -0.30 -0.06 -0.04 -0.07 0.14 -0.12 0.45 0.11 0.07 7 6 0.02 0.07 -0.04 0.06 0.13 -0.02 0.06 0.08 0.02 8 1 0.40 0.07 0.08 0.29 0.12 -0.07 0.07 0.08 -0.07 9 6 -0.01 -0.05 0.01 -0.05 -0.05 0.01 -0.04 -0.03 0.01 10 1 0.29 -0.04 0.01 0.26 -0.04 -0.07 0.14 -0.02 -0.02 11 1 -0.13 0.17 -0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.02 0.06 0.08 0.02 13 1 0.40 0.07 0.08 -0.29 -0.12 0.07 0.07 0.08 -0.07 14 6 -0.01 -0.05 0.01 0.05 0.05 -0.01 -0.04 -0.03 0.01 15 1 0.29 -0.04 0.01 -0.26 0.04 0.07 0.14 -0.02 -0.02 16 1 -0.13 0.17 -0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01 22 23 24 AU AG AG Frequencies -- 1288.9642 1323.1023 1339.1155 Red. masses -- 1.2804 1.1077 1.2604 Frc consts -- 1.2534 1.1425 1.3317 IR Inten -- 6.4711 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 0.13 0.35 0.02 0.15 -0.23 0.01 -0.14 3 1 0.44 0.04 0.11 -0.45 0.02 -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 0.45 0.06 0.13 -0.35 -0.02 -0.15 0.23 -0.01 0.14 6 1 0.44 0.04 0.11 0.45 -0.02 0.20 -0.18 0.03 -0.11 7 6 -0.02 -0.03 0.04 0.02 -0.01 0.01 -0.02 -0.06 0.00 8 1 0.18 -0.03 -0.07 0.26 -0.02 -0.10 0.53 -0.08 -0.13 9 6 0.01 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.07 0.00 10 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 11 1 0.06 -0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01 12 6 -0.02 -0.03 0.04 -0.02 0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 -0.26 0.02 0.10 -0.53 0.08 0.13 14 6 0.01 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 15 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 16 1 0.06 -0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 0.01 25 26 27 AU AG AG Frequencies -- 1343.1841 1384.2711 1473.7157 Red. masses -- 1.2401 1.4036 1.1814 Frc consts -- 1.3182 1.5847 1.5118 IR Inten -- 1.3911 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 -0.02 -0.45 -0.03 -0.21 0.09 0.02 0.19 3 1 -0.07 -0.01 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.06 4 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 5 1 -0.21 -0.05 -0.02 0.45 0.03 0.21 -0.09 -0.02 -0.19 6 1 -0.07 -0.01 -0.03 0.41 0.00 0.14 0.01 0.17 -0.06 7 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 8 1 0.55 -0.07 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 9 6 -0.03 0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 10 1 -0.30 0.07 0.07 0.14 -0.01 -0.01 0.39 0.02 -0.11 11 1 -0.03 0.06 0.02 0.07 -0.11 -0.04 0.22 -0.41 -0.05 12 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 1 0.55 -0.07 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 14 6 -0.03 0.07 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 15 1 -0.30 0.07 0.07 -0.14 0.01 0.01 -0.39 -0.02 0.11 16 1 -0.03 0.06 0.02 -0.07 0.11 0.04 -0.22 0.41 0.05 28 29 30 AU AG AU Frequencies -- 1476.2150 1508.6560 1523.3102 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4884 1.5133 IR Inten -- 1.5112 0.0000 5.6248 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 0.10 0.20 -0.03 -0.44 -0.16 0.03 0.46 3 1 -0.01 -0.11 0.04 0.02 0.46 -0.13 0.00 -0.47 0.13 4 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 5 1 0.08 0.02 0.10 -0.20 0.03 0.44 -0.16 0.03 0.46 6 1 -0.01 -0.11 0.04 -0.02 -0.46 0.13 0.00 -0.47 0.13 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 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 10 1 -0.41 -0.02 0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 11 1 -0.23 0.43 0.05 0.06 -0.13 -0.02 0.04 -0.08 -0.01 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 16 1 -0.23 0.43 0.05 -0.06 0.13 0.02 0.04 -0.08 -0.01 31 32 33 AG AU AG Frequencies -- 1731.0257 1734.3228 3021.4398 Red. masses -- 4.4569 4.5044 1.0619 Frc consts -- 7.8684 7.9827 5.7118 IR Inten -- 0.0000 18.1453 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.05 0.01 0.01 0.01 0.01 -0.05 2 1 0.11 0.01 -0.02 0.13 0.02 -0.02 0.04 -0.32 0.00 3 1 -0.10 -0.03 0.00 -0.07 -0.03 0.01 -0.18 0.20 0.57 4 6 0.04 -0.01 -0.01 -0.05 0.01 0.01 -0.01 -0.01 0.05 5 1 -0.11 -0.01 0.02 0.13 0.02 -0.02 -0.04 0.32 0.00 6 1 0.10 0.03 0.00 -0.07 -0.03 0.01 0.18 -0.20 -0.57 7 6 -0.26 0.11 0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 8 1 0.25 0.13 -0.07 -0.26 -0.12 0.07 0.00 0.02 0.00 9 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00 10 1 -0.31 -0.17 0.09 0.30 0.17 -0.08 0.00 -0.01 0.00 11 1 0.02 0.32 -0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 12 6 0.26 -0.11 -0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 0.07 -0.26 -0.12 0.07 0.00 -0.02 0.00 14 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00 15 1 0.31 0.17 -0.09 0.30 0.17 -0.08 0.00 0.01 0.00 16 1 -0.02 -0.32 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.0909 3060.0132 3080.0401 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7451 6.0585 6.1622 IR Inten -- 53.6801 0.0000 35.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 -0.06 -0.02 0.01 -0.06 -0.03 2 1 0.04 -0.38 0.01 -0.06 0.63 -0.03 -0.06 0.58 -0.03 3 1 -0.17 0.19 0.54 -0.09 0.09 0.28 -0.10 0.11 0.34 4 6 0.01 0.02 -0.05 -0.01 0.06 0.02 0.01 -0.06 -0.03 5 1 0.04 -0.38 0.01 0.06 -0.63 0.03 -0.06 0.58 -0.03 6 1 -0.17 0.19 0.54 0.09 -0.09 -0.28 -0.10 0.11 0.34 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 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 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 AG AU AU Frequencies -- 3135.9078 3136.9611 3155.5817 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2776 6.2817 6.2551 IR Inten -- 0.0000 56.0052 14.7472 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 -0.01 0.00 0.00 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 0.00 0.04 0.00 -0.01 0.10 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 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 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 10 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.01 11 1 -0.14 -0.08 0.04 -0.14 -0.08 0.04 -0.34 -0.20 0.09 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.68 0.02 0.01 0.67 -0.02 0.00 -0.16 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.01 16 1 0.14 0.08 -0.04 -0.14 -0.08 0.04 -0.34 -0.20 0.09 40 41 42 AG AG AU Frequencies -- 3155.8399 3234.0819 3234.1086 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8742 6.8744 IR Inten -- 0.0000 0.0000 45.4507 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 0.01 -0.55 0.01 -0.02 0.42 -0.01 0.02 -0.43 0.01 11 1 0.34 0.20 -0.09 0.47 0.26 -0.13 -0.47 -0.26 0.13 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 -0.01 0.55 -0.01 0.02 -0.42 0.01 0.02 -0.43 0.01 16 1 -0.34 -0.20 0.09 -0.47 -0.26 0.13 -0.47 -0.26 0.13 ------------------- - 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 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 -- 110.916091351.895301372.84457 X 0.99999 0.00032 -0.00536 Y -0.00001 0.99835 0.05744 Z 0.00537 -0.05744 0.99833 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78089 0.06407 0.06309 Rotational constants (GHZ): 16.27123 1.33497 1.31460 Zero-point vibrational energy 374111.7 (Joules/Mol) 89.41485 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.29 115.09 172.53 316.11 501.91 (Kelvin) 567.29 664.24 900.23 963.13 1133.54 1350.01 1350.42 1352.55 1355.06 1441.85 1487.53 1490.54 1500.23 1536.61 1731.23 1799.97 1854.53 1903.65 1926.69 1932.54 1991.65 2120.35 2123.94 2170.62 2191.70 2490.56 2495.30 4347.17 4361.06 4402.67 4431.49 4511.87 4513.38 4540.17 4540.54 4653.12 4653.16 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149849 Thermal correction to Enthalpy= 0.150793 Thermal correction to Gibbs Free Energy= 0.110877 Sum of electronic and zero-point Energies= -234.469211 Sum of electronic and thermal Energies= -234.461854 Sum of electronic and thermal Enthalpies= -234.460910 Sum of electronic and thermal Free Energies= -234.500825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.031 25.466 84.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.254 19.504 18.057 Vibration 1 0.599 1.967 4.085 Vibration 2 0.600 1.963 3.891 Vibration 3 0.609 1.933 3.102 Vibration 4 0.647 1.811 1.962 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.100019D-50 -50.999919 -117.431654 Total V=0 0.347971D+15 14.541543 33.483140 Vib (Bot) 0.210697D-63 -63.676342 -146.620197 Vib (Bot) 1 0.284444D+01 0.453997 1.045366 Vib (Bot) 2 0.257464D+01 0.410716 0.945709 Vib (Bot) 3 0.170426D+01 0.231535 0.533130 Vib (Bot) 4 0.900419D+00 -0.045555 -0.104895 Vib (Bot) 5 0.529286D+00 -0.276309 -0.636226 Vib (Bot) 6 0.453932D+00 -0.343009 -0.789807 Vib (Bot) 7 0.367910D+00 -0.434258 -0.999917 Vib (V=0) 0.733027D+02 1.865120 4.294597 Vib (V=0) 1 0.338805D+01 0.529950 1.220255 Vib (V=0) 2 0.312274D+01 0.494536 1.138711 Vib (V=0) 3 0.227609D+01 0.357190 0.822459 Vib (V=0) 4 0.152993D+01 0.184671 0.425222 Vib (V=0) 5 0.122811D+01 0.089237 0.205476 Vib (V=0) 6 0.117532D+01 0.070155 0.161539 Vib (V=0) 7 0.112077D+01 0.049517 0.114018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052797 -0.000069196 0.000107608 2 1 0.000004645 0.000013047 -0.000022823 3 1 -0.000002022 0.000005380 -0.000018749 4 6 0.000052797 0.000069196 -0.000107608 5 1 -0.000004645 -0.000013047 0.000022823 6 1 0.000002022 -0.000005380 0.000018749 7 6 -0.000065864 -0.000033493 0.000041761 8 1 0.000027484 -0.000003552 -0.000018730 9 6 0.000023190 0.000003307 -0.000003133 10 1 -0.000010464 0.000011880 -0.000001949 11 1 -0.000023831 0.000004524 -0.000002024 12 6 0.000065864 0.000033493 -0.000041761 13 1 -0.000027484 0.000003552 0.000018730 14 6 -0.000023190 -0.000003307 0.000003133 15 1 0.000010464 -0.000011880 0.000001949 16 1 0.000023831 -0.000004524 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107608 RMS 0.000035344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000053( 1) -0.000069( 17) 0.000108( 33) 2 H 0.000005( 2) 0.000013( 18) -0.000023( 34) 3 H -0.000002( 3) 0.000005( 19) -0.000019( 35) 4 C 0.000053( 4) 0.000069( 20) -0.000108( 36) 5 H -0.000005( 5) -0.000013( 21) 0.000023( 37) 6 H 0.000002( 6) -0.000005( 22) 0.000019( 38) 7 C -0.000066( 7) -0.000033( 23) 0.000042( 39) 8 H 0.000027( 8) -0.000004( 24) -0.000019( 40) 9 C 0.000023( 9) 0.000003( 25) -0.000003( 41) 10 H -0.000010( 10) 0.000012( 26) -0.000002( 42) 11 H -0.000024( 11) 0.000005( 27) -0.000002( 43) 12 C 0.000066( 12) 0.000033( 28) -0.000042( 44) 13 H -0.000027( 13) 0.000004( 29) 0.000019( 45) 14 C -0.000023( 14) -0.000003( 30) 0.000003( 46) 15 H 0.000010( 15) -0.000012( 31) 0.000002( 47) 16 H 0.000024( 16) -0.000005( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000107608 RMS 0.000035344 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 --- 0.00051 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04585 0.04838 0.06021 0.06190 0.06674 Eigenvalues --- 0.07622 0.08234 0.08784 0.08858 0.11707 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17253 Eigenvalues --- 0.20251 0.21386 0.24103 0.30961 0.43233 Eigenvalues --- 0.50995 0.58330 0.58578 0.69761 0.74481 Eigenvalues --- 0.81602 0.82361 0.84103 0.95210 0.96782 Eigenvalues --- 1.48132 1.48152 Angle between quadratic step and forces= 62.87 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05716 -0.00005 0.00000 -0.00007 -0.00006 1.05710 Y1 -0.33753 -0.00007 0.00000 -0.00017 -0.00017 -0.33770 Z1 0.95290 0.00011 0.00000 0.00014 0.00014 0.95304 X2 1.26282 0.00000 0.00000 0.00001 0.00002 1.26283 Y2 -2.39927 0.00001 0.00000 -0.00012 -0.00012 -2.39939 Z2 1.06319 -0.00002 0.00000 -0.00034 -0.00034 1.06284 X3 0.46031 0.00000 0.00000 -0.00011 -0.00009 0.46022 Y3 0.30292 0.00001 0.00000 -0.00005 -0.00005 0.30287 Z3 2.83774 -0.00002 0.00000 0.00001 0.00001 2.83775 X4 -1.05716 0.00005 0.00000 0.00007 0.00006 -1.05710 Y4 0.33753 0.00007 0.00000 0.00017 0.00017 0.33770 Z4 -0.95290 -0.00011 0.00000 -0.00014 -0.00014 -0.95304 X5 -1.26282 0.00000 0.00000 -0.00001 -0.00002 -1.26283 Y5 2.39927 -0.00001 0.00000 0.00012 0.00012 2.39939 Z5 -1.06319 0.00002 0.00000 0.00034 0.00034 -1.06284 X6 -0.46031 0.00000 0.00000 0.00011 0.00009 -0.46022 Y6 -0.30292 -0.00001 0.00000 0.00005 0.00005 -0.30287 Z6 -2.83774 0.00002 0.00000 -0.00001 -0.00001 -2.83775 X7 -3.55471 -0.00007 0.00000 -0.00004 -0.00004 -3.55475 Y7 -0.84198 -0.00003 0.00000 -0.00005 -0.00005 -0.84203 Z7 -0.28224 0.00004 0.00000 0.00015 0.00017 -0.28207 X8 -3.58416 0.00003 0.00000 0.00053 0.00053 -3.58362 Y8 -2.90421 0.00000 0.00000 -0.00006 -0.00006 -2.90427 Z8 -0.22167 -0.00002 0.00000 0.00001 0.00003 -0.22165 X9 -5.66542 0.00002 0.00000 -0.00005 -0.00005 -5.66547 Y9 0.42519 0.00000 0.00000 -0.00001 -0.00002 0.42517 Z9 0.25573 0.00000 0.00000 0.00004 0.00007 0.25580 X10 -5.72804 -0.00001 0.00000 -0.00013 -0.00013 -5.72817 Y10 2.48095 0.00001 0.00000 0.00001 0.00001 2.48096 Z10 0.22346 0.00000 0.00000 -0.00033 -0.00030 0.22317 X11 -7.41400 -0.00002 0.00000 -0.00025 -0.00024 -7.41425 Y11 -0.53684 0.00000 0.00000 0.00025 0.00025 -0.53660 Z11 0.74051 0.00000 0.00000 0.00009 0.00013 0.74064 X12 3.55471 0.00007 0.00000 0.00004 0.00004 3.55475 Y12 0.84198 0.00003 0.00000 0.00005 0.00005 0.84203 Z12 0.28224 -0.00004 0.00000 -0.00015 -0.00017 0.28207 X13 3.58416 -0.00003 0.00000 -0.00053 -0.00053 3.58362 Y13 2.90421 0.00000 0.00000 0.00006 0.00006 2.90427 Z13 0.22167 0.00002 0.00000 -0.00001 -0.00003 0.22165 X14 5.66542 -0.00002 0.00000 0.00005 0.00005 5.66547 Y14 -0.42519 0.00000 0.00000 0.00001 0.00002 -0.42517 Z14 -0.25573 0.00000 0.00000 -0.00004 -0.00007 -0.25580 X15 5.72804 0.00001 0.00000 0.00013 0.00013 5.72817 Y15 -2.48095 -0.00001 0.00000 -0.00001 -0.00001 -2.48096 Z15 -0.22346 0.00000 0.00000 0.00033 0.00030 -0.22317 X16 7.41400 0.00002 0.00000 0.00025 0.00024 7.41425 Y16 0.53684 0.00000 0.00000 -0.00025 -0.00025 0.53660 Z16 -0.74051 0.00000 0.00000 -0.00009 -0.00013 -0.74064 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-6.832378D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Nov-2015|0||# FREQ R B3LYP/6-31G(D) GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.559426, -0.17861283,0.50425417|H,0.66825342,-1.26963655,0.56261355|H,0.2435856 8,0.1603006,1.50166931|C,-0.559426,0.17861283,-0.50425417|H,-0.6682534 2,1.26963655,-0.56261355|H,-0.24358568,-0.1603006,-1.50166931|C,-1.881 06989,-0.44555501,-0.14935594|H,-1.89665366,-1.53684132,-0.11730447|C, -2.99800865,0.22500041,0.13532535|H,-3.03114976,1.31285989,0.11825171| H,-3.92332041,-0.28408472,0.3918621|C,1.88106989,0.44555501,0.14935594 |H,1.89665366,1.53684132,0.11730447|C,2.99800865,-0.22500041,-0.135325 35|H,3.03114976,-1.31285989,-0.11825171|H,3.92332041,0.28408472,-0.391 8621||Version=IA32W-G03RevC.01|State=1-AG|HF=-234.6117028|RMSD=2.279e- 009|RMSF=3.534e-005|Dipole=0.,0.,0.|DipoleDeriv=0.0175025,-0.0076146,0 .0149949,-0.0660037,0.1220007,0.0180436,0.0736896,0.0238681,0.1716754, 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 24 03:38:39 2015.