Entering Link 1 = C:\G09W\l1.exe PID= 652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\Anti\{antiCiCLfreq}.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.45813 1.59312 -0.69076 C 2.45813 -1.59312 0.69076 C 1.53599 -1.17016 -0.17467 C 0.76289 0.11527 -0.06309 C -0.76289 -0.11527 0.06309 C -1.53599 1.17016 0.17467 H -2.97913 2.53764 -0.5577 H 2.97913 -2.53764 0.5577 H 1.29476 -1.79454 -1.03734 H 1.12126 0.69037 0.80087 H -1.12126 -0.69037 -0.80087 H -1.29476 1.79454 1.03734 H -2.73209 1.0071 -1.56618 H 2.73209 -1.0071 1.56618 H -0.94402 -0.73658 0.95216 H 0.94402 0.73658 -0.95216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732095 1.007098 -1.566185 14 1 0 2.732095 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019166 0.000000 3 C 4.884168 1.333494 0.000000 4 C 3.599028 2.522045 1.504149 0.000000 5 C 2.522045 3.599028 2.540511 1.548248 0.000000 6 C 1.333494 4.884168 3.877660 2.540511 1.504149 7 H 1.086855 6.941584 5.854981 4.485000 3.512118 8 H 6.941584 1.086855 2.118724 3.512118 4.485000 9 H 5.067598 2.092926 1.091898 2.208940 2.874862 10 H 3.981453 2.648333 2.141320 1.097993 2.177936 11 H 2.648333 3.981453 2.771882 2.177936 1.097993 12 H 2.092926 5.067598 4.274529 2.874862 2.208940 13 H 1.088507 6.228433 4.989322 3.907633 2.791413 14 H 6.228433 1.088507 2.118450 2.791413 3.907633 15 H 3.227881 3.518039 2.758294 2.160992 1.099673 16 H 3.518039 3.227881 2.142562 1.099673 2.160992 6 7 8 9 10 6 C 0.000000 7 H 2.118724 0.000000 8 H 5.854981 7.905905 0.000000 9 H 4.274529 6.104420 2.435866 0.000000 10 H 2.771882 4.698011 3.732401 3.095784 0.000000 11 H 2.141320 3.732401 4.698011 2.666888 3.082355 12 H 1.091898 2.435866 6.104420 4.887886 2.666888 13 H 2.118450 1.849493 7.049403 4.934006 4.533390 14 H 4.989322 7.049403 1.849493 3.076418 2.462088 15 H 2.142562 4.140266 4.334800 3.176403 2.514844 16 H 2.758294 4.334800 4.140266 2.556718 1.762569 11 12 13 14 15 11 H 0.000000 12 H 3.095784 0.000000 13 H 2.462088 3.076418 0.000000 14 H 4.533390 4.934006 6.612570 0.000000 15 H 1.762569 2.556718 3.546782 3.736845 0.000000 16 H 2.514844 3.176403 3.736845 3.546782 3.059618 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 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732095 1.007098 -1.566185 14 1 0 2.732095 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2659964 1.3348417 1.3145941 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 131072 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 211.4840480547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (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) (AG) (AU) (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) (AG) (AU) (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. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611715326 A.U. after 12 cycles Convg = 0.7219D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.53D+01 4.62D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 7.88D+00 6.73D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.67D-01 7.69D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-03 7.52D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.76D-06 2.24D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.20D-09 6.56D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.44D-12 2.06D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.60D-15 6.19D-09. Inverted reduced A of dimension 162 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. End of Minotr Frequency-dependent properties file 722 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 -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76792 -0.70914 -0.63057 Alpha occ. eigenvalues -- -0.55577 -0.54728 -0.47487 -0.45804 -0.43920 Alpha occ. eigenvalues -- -0.40093 -0.39959 -0.38025 -0.35059 -0.33824 Alpha occ. eigenvalues -- -0.32900 -0.25912 -0.24663 Alpha virt. eigenvalues -- 0.01991 0.02746 0.10990 0.11373 0.12812 Alpha virt. eigenvalues -- 0.14706 0.15084 0.15797 0.18785 0.18837 Alpha virt. eigenvalues -- 0.19121 0.20589 0.24357 0.29686 0.31243 Alpha virt. eigenvalues -- 0.37524 0.37745 0.48799 0.51637 0.53029 Alpha virt. eigenvalues -- 0.53168 0.54840 0.58038 0.60579 0.60743 Alpha virt. eigenvalues -- 0.65078 0.66981 0.67844 0.68784 0.70380 Alpha virt. eigenvalues -- 0.74653 0.76297 0.79365 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87556 0.90037 0.90129 0.93153 Alpha virt. eigenvalues -- 0.93341 0.95916 0.96563 0.99385 1.10453 Alpha virt. eigenvalues -- 1.17515 1.18888 1.30498 1.30989 1.33719 Alpha virt. eigenvalues -- 1.37824 1.47375 1.48766 1.60878 1.62142 Alpha virt. eigenvalues -- 1.67733 1.71149 1.75434 1.85526 1.90192 Alpha virt. eigenvalues -- 1.91183 1.94101 1.98929 1.99927 2.01689 Alpha virt. eigenvalues -- 2.08898 2.13610 2.20166 2.23356 2.25367 Alpha virt. eigenvalues -- 2.34912 2.35717 2.41826 2.46379 2.51883 Alpha virt. eigenvalues -- 2.59870 2.61757 2.78430 2.78812 2.85163 Alpha virt. eigenvalues -- 2.93648 4.10560 4.12838 4.18603 4.32188 Alpha virt. eigenvalues -- 4.39400 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007002 -0.000001 -0.000045 -0.001606 -0.032377 0.685027 2 C -0.000001 5.007002 0.685027 -0.032377 -0.001606 -0.000045 3 C -0.000045 0.685027 4.770329 0.388345 -0.041055 0.003966 4 C -0.001606 -0.032377 0.388345 5.054581 0.351902 -0.041055 5 C -0.032377 -0.001606 -0.041055 0.351902 5.054581 0.388345 6 C 0.685027 -0.000045 0.003966 -0.041055 0.388345 4.770329 7 H 0.365367 0.000000 0.000002 -0.000102 0.004903 -0.024675 8 H 0.000000 0.365367 -0.024675 0.004903 -0.000102 0.000002 9 H 0.000000 -0.047492 0.367088 -0.056895 -0.002101 0.000029 10 H 0.000082 -0.006763 -0.037903 0.367792 -0.038453 -0.002055 11 H -0.006763 0.000082 -0.002055 -0.038453 0.367792 -0.037903 12 H -0.047492 0.000000 0.000029 -0.002101 -0.056895 0.367088 13 H 0.368731 0.000000 -0.000008 0.000191 -0.012372 -0.035275 14 H 0.000000 0.368731 -0.035275 -0.012372 0.000191 -0.000008 15 H 0.000841 0.001659 0.000492 -0.043955 0.363121 -0.032380 16 H 0.001659 0.000841 -0.032380 0.363121 -0.043955 0.000492 7 8 9 10 11 12 1 C 0.365367 0.000000 0.000000 0.000082 -0.006763 -0.047492 2 C 0.000000 0.365367 -0.047492 -0.006763 0.000082 0.000000 3 C 0.000002 -0.024675 0.367088 -0.037903 -0.002055 0.000029 4 C -0.000102 0.004903 -0.056895 0.367792 -0.038453 -0.002101 5 C 0.004903 -0.000102 -0.002101 -0.038453 0.367792 -0.056895 6 C -0.024675 0.000002 0.000029 -0.002055 -0.037903 0.367088 7 H 0.568470 0.000000 0.000000 0.000005 0.000053 -0.008219 8 H 0.000000 0.568470 -0.008219 0.000053 0.000005 0.000000 9 H 0.000000 -0.008219 0.610216 0.005400 0.004037 0.000006 10 H 0.000005 0.000053 0.005400 0.597676 0.005352 0.004037 11 H 0.000053 0.000005 0.004037 0.005352 0.597676 0.005400 12 H -0.008219 0.000000 0.000006 0.004037 0.005400 0.610216 13 H -0.043789 0.000000 0.000000 0.000020 0.007064 0.006120 14 H 0.000000 -0.043789 0.006120 0.007064 0.000020 0.000000 15 H -0.000207 -0.000051 -0.000169 -0.004588 -0.035514 -0.001982 16 H -0.000051 -0.000207 -0.001982 -0.035514 -0.004588 -0.000169 13 14 15 16 1 C 0.368731 0.000000 0.000841 0.001659 2 C 0.000000 0.368731 0.001659 0.000841 3 C -0.000008 -0.035275 0.000492 -0.032380 4 C 0.000191 -0.012372 -0.043955 0.363121 5 C -0.012372 0.000191 0.363121 -0.043955 6 C -0.035275 -0.000008 -0.032380 0.000492 7 H -0.043789 0.000000 -0.000207 -0.000051 8 H 0.000000 -0.043789 -0.000051 -0.000207 9 H 0.000000 0.006120 -0.000169 -0.001982 10 H 0.000020 0.007064 -0.004588 -0.035514 11 H 0.007064 0.000020 -0.035514 -0.004588 12 H 0.006120 0.000000 -0.001982 -0.000169 13 H 0.574878 0.000000 0.000152 0.000066 14 H 0.000000 0.574878 0.000066 0.000152 15 H 0.000152 0.000066 0.596214 0.006295 16 H 0.000066 0.000152 0.006295 0.596214 Mulliken atomic charges: 1 1 C -0.340425 2 C -0.340425 3 C -0.041882 4 C -0.301919 5 C -0.301919 6 C -0.041882 7 H 0.138243 8 H 0.138243 9 H 0.123960 10 H 0.137795 11 H 0.137795 12 H 0.123960 13 H 0.134223 14 H 0.134223 15 H 0.150006 16 H 0.150006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067960 2 C -0.067960 3 C 0.082078 4 C -0.014118 5 C -0.014118 6 C 0.082078 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106834 2 C -0.106834 3 C 0.069960 4 C 0.103774 5 C 0.103774 6 C 0.069960 7 H 0.013778 8 H 0.013778 9 H -0.013719 10 H -0.041169 11 H -0.041169 12 H -0.013719 13 H 0.017971 14 H 0.017971 15 H -0.043760 16 H -0.043760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075085 2 C -0.075085 3 C 0.056241 4 C 0.018844 5 C 0.018844 6 C 0.056241 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2118 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= -39.8852 YY= -37.7185 ZZ= -37.1120 XY= -0.7689 XZ= 1.4724 YZ= 1.4997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6466 YY= 0.5201 ZZ= 1.1266 XY= -0.7689 XZ= 1.4724 YZ= 1.4997 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= -804.6661 YYYY= -375.5052 ZZZZ= -116.7991 XXXY= 209.9400 XXXZ= -41.7725 YYYX= 203.3466 YYYZ= 42.0275 ZZZX= -60.5634 ZZZY= 36.9757 XXYY= -171.4913 XXZZ= -141.9881 YYZZ= -85.7465 XXYZ= 5.2182 YYXZ= -23.2261 ZZXY= 75.6338 N-N= 2.114840480547D+02 E-N=-9.649345754596D+02 KE= 2.322229643621D+02 Symmetry AG KE= 1.176803503353D+02 Symmetry AU KE= 1.145426140269D+02 Exact polarizability: 71.302 -22.333 61.158 19.743 -2.156 57.440 Approx polarizability: 91.235 -23.586 79.114 32.274 -4.312 88.753 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5689 -0.0004 -0.0002 0.0007 9.3727 20.5035 Low frequencies --- 72.6804 77.6552 120.6709 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 -- 72.6804 77.6552 120.6596 Red. masses -- 2.6971 2.6852 2.4732 Frc consts -- 0.0084 0.0095 0.0212 IR Inten -- 0.0177 0.1257 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.12 -0.10 -0.01 0.11 0.15 -0.15 0.02 0.05 2 6 0.16 0.12 -0.10 -0.01 0.11 0.15 0.15 -0.02 -0.05 3 6 -0.07 -0.05 0.06 0.02 -0.06 0.03 -0.03 -0.08 0.11 4 6 -0.10 -0.07 0.05 -0.02 -0.06 -0.18 0.02 -0.05 0.14 5 6 -0.10 -0.07 0.05 -0.02 -0.06 -0.18 -0.02 0.05 -0.14 6 6 -0.07 -0.05 0.06 0.02 -0.06 0.03 0.03 0.08 -0.11 7 1 0.19 0.14 -0.11 0.03 0.11 0.33 -0.13 0.02 0.11 8 1 0.19 0.14 -0.11 0.03 0.11 0.33 0.13 -0.02 -0.11 9 1 -0.22 -0.17 0.18 0.08 -0.20 0.12 -0.18 -0.13 0.19 10 1 -0.09 -0.05 0.04 -0.05 0.06 -0.24 -0.08 -0.16 0.25 11 1 -0.09 -0.05 0.04 -0.05 0.06 -0.24 0.08 0.16 -0.25 12 1 -0.22 -0.17 0.18 0.08 -0.20 0.12 0.18 0.13 -0.19 13 1 0.32 0.24 -0.23 -0.07 0.27 0.06 -0.32 -0.03 0.14 14 1 0.32 0.24 -0.23 -0.07 0.27 0.06 0.32 0.03 -0.14 15 1 -0.11 -0.08 0.04 0.00 -0.17 -0.25 -0.21 -0.03 -0.23 16 1 -0.11 -0.08 0.04 0.00 -0.17 -0.25 0.21 0.03 0.23 4 5 6 AU AG AG Frequencies -- 220.0813 348.5781 392.6700 Red. masses -- 1.7649 2.4927 1.9809 Frc consts -- 0.0504 0.1785 0.1800 IR Inten -- 0.1552 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.12 0.09 -0.04 -0.04 0.10 0.01 2 6 0.01 0.05 0.02 0.12 -0.09 0.04 0.04 -0.10 -0.01 3 6 0.08 0.03 -0.07 0.16 -0.07 0.00 0.03 0.11 0.10 4 6 -0.10 -0.09 0.05 0.03 -0.09 -0.05 0.00 0.10 -0.03 5 6 -0.10 -0.09 0.05 -0.03 0.09 0.05 0.00 -0.10 0.03 6 6 0.08 0.03 -0.07 -0.16 0.07 0.00 -0.03 -0.11 -0.10 7 1 0.23 0.18 -0.06 -0.27 0.00 0.08 0.20 0.21 0.17 8 1 0.23 0.18 -0.06 0.27 0.00 -0.08 -0.20 -0.21 -0.17 9 1 0.35 0.16 -0.23 0.39 0.01 -0.13 -0.11 0.09 0.15 10 1 -0.14 -0.13 0.09 0.11 0.01 -0.15 -0.06 0.30 -0.14 11 1 -0.14 -0.13 0.09 -0.11 -0.01 0.15 0.06 -0.30 0.14 12 1 0.35 0.16 -0.23 -0.39 -0.01 0.13 0.11 -0.09 -0.15 13 1 -0.27 -0.05 0.17 0.06 0.22 -0.18 -0.31 0.24 0.00 14 1 -0.27 -0.05 0.17 -0.06 -0.22 0.18 0.31 -0.24 0.00 15 1 -0.14 0.00 0.10 -0.02 0.20 0.14 0.11 0.05 0.15 16 1 -0.14 0.00 0.10 0.02 -0.20 -0.14 -0.11 -0.05 -0.15 7 8 9 AU AG AU Frequencies -- 461.1288 626.0798 669.8108 Red. masses -- 1.9622 1.5565 1.4836 Frc consts -- 0.2458 0.3595 0.3922 IR Inten -- 2.8923 0.0000 19.9055 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.01 -0.02 0.03 -0.03 0.00 -0.02 0.02 2 6 0.07 -0.08 0.01 0.02 -0.03 0.03 0.00 -0.02 0.02 3 6 0.03 0.08 0.10 0.12 0.00 -0.08 0.10 0.06 -0.06 4 6 -0.10 0.02 -0.07 0.05 0.02 -0.01 -0.06 -0.03 0.00 5 6 -0.10 0.02 -0.07 -0.05 -0.02 0.01 -0.06 -0.03 0.00 6 6 0.03 0.08 0.10 -0.12 0.00 0.08 0.10 0.06 -0.06 7 1 0.00 -0.08 -0.26 0.28 0.24 -0.34 -0.36 -0.24 0.23 8 1 0.00 -0.08 -0.26 -0.28 -0.24 0.34 -0.36 -0.24 0.23 9 1 0.11 0.11 0.05 -0.10 -0.18 0.11 -0.11 -0.11 0.13 10 1 -0.16 0.25 -0.19 0.03 -0.13 0.09 -0.16 -0.10 0.09 11 1 -0.16 0.25 -0.19 -0.03 0.13 -0.09 -0.16 -0.10 0.09 12 1 0.11 0.11 0.05 0.10 0.18 -0.11 -0.11 -0.11 0.13 13 1 0.17 -0.31 0.13 -0.21 -0.17 0.16 0.26 0.10 -0.14 14 1 0.17 -0.31 0.13 0.21 0.17 -0.16 0.26 0.10 -0.14 15 1 -0.14 -0.15 -0.20 0.00 -0.19 -0.10 -0.14 0.14 0.11 16 1 -0.14 -0.15 -0.20 0.00 0.19 0.10 -0.14 0.14 0.11 10 11 12 AU AU AG Frequencies -- 788.3034 938.1809 938.5605 Red. masses -- 1.2187 1.9001 1.3430 Frc consts -- 0.4462 0.9854 0.6970 IR Inten -- 4.0749 20.4058 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.11 -0.05 -0.04 -0.08 -0.07 0.06 2 6 -0.02 0.00 -0.01 0.11 -0.05 -0.04 0.08 0.07 -0.06 3 6 0.02 0.02 -0.03 0.01 -0.08 -0.01 -0.02 -0.01 0.02 4 6 0.01 -0.03 0.08 -0.07 0.12 0.00 -0.01 -0.02 0.00 5 6 0.01 -0.03 0.08 -0.07 0.12 0.00 0.01 0.02 0.00 6 6 0.02 0.02 -0.03 0.01 -0.08 -0.01 0.02 0.01 -0.02 7 1 -0.04 -0.03 0.11 0.06 -0.15 0.47 0.40 0.24 -0.21 8 1 -0.04 -0.03 0.11 0.06 -0.15 0.47 -0.40 -0.24 0.21 9 1 -0.08 0.04 -0.02 -0.03 0.00 -0.06 0.03 -0.01 0.01 10 1 0.28 0.28 -0.24 -0.09 0.14 0.00 0.01 -0.04 0.00 11 1 0.28 0.28 -0.24 -0.09 0.14 0.00 -0.01 0.04 0.00 12 1 -0.08 0.04 -0.02 -0.03 0.00 -0.06 -0.03 0.01 -0.01 13 1 -0.05 0.08 -0.05 -0.38 0.02 0.08 0.29 0.25 -0.27 14 1 -0.05 0.08 -0.05 -0.38 0.02 0.08 -0.29 -0.25 0.27 15 1 -0.35 -0.29 -0.18 -0.08 0.14 0.01 -0.01 0.02 0.00 16 1 -0.35 -0.29 -0.18 -0.08 0.14 0.01 0.01 -0.02 0.00 13 14 15 AU AG AG Frequencies -- 940.1803 942.3187 1002.7130 Red. masses -- 1.4842 1.4303 1.8425 Frc consts -- 0.7730 0.7483 1.0915 IR Inten -- 53.4553 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.06 -0.04 0.05 0.04 0.05 -0.03 0.02 2 6 0.05 0.09 -0.06 0.04 -0.05 -0.04 -0.05 0.03 -0.02 3 6 -0.04 0.02 0.03 0.00 -0.04 0.00 0.02 0.07 0.00 4 6 0.03 -0.06 0.00 0.04 0.09 0.05 0.09 -0.11 0.09 5 6 0.03 -0.06 0.00 -0.04 -0.09 -0.05 -0.09 0.11 -0.09 6 6 -0.04 0.02 0.03 0.00 0.04 0.00 -0.02 -0.07 0.00 7 1 -0.45 -0.20 0.07 -0.21 0.01 -0.36 0.21 0.06 -0.02 8 1 -0.45 -0.20 0.07 0.21 -0.01 0.36 -0.21 -0.06 0.02 9 1 0.03 0.01 0.02 -0.16 0.16 -0.10 0.00 0.23 -0.11 10 1 0.05 -0.08 0.00 -0.04 0.29 -0.05 0.14 0.14 -0.10 11 1 0.05 -0.08 0.00 0.04 -0.29 0.05 -0.14 -0.14 0.10 12 1 0.03 0.01 0.02 0.16 -0.16 0.10 0.00 -0.23 0.11 13 1 -0.22 -0.29 0.28 0.33 -0.18 0.07 -0.13 -0.13 0.15 14 1 -0.22 -0.29 0.28 -0.33 0.18 -0.07 0.13 0.13 -0.15 15 1 0.06 -0.07 0.00 0.00 0.08 0.07 -0.19 0.44 0.12 16 1 0.06 -0.07 0.00 0.00 -0.08 -0.07 0.19 -0.44 -0.12 16 17 18 AG AU AG Frequencies -- 1034.2459 1036.1015 1043.0304 Red. masses -- 2.4829 1.0886 1.3278 Frc consts -- 1.5648 0.6885 0.8511 IR Inten -- 0.0000 19.5427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 -0.01 0.04 -0.07 -0.05 0.04 4 6 0.24 0.07 -0.05 0.01 -0.01 0.00 0.04 0.05 -0.04 5 6 -0.24 -0.07 0.05 0.01 -0.01 0.00 -0.04 -0.05 0.04 6 6 0.02 0.00 -0.01 -0.04 -0.01 0.04 0.07 0.05 -0.04 7 1 -0.08 -0.12 0.23 -0.14 -0.11 0.17 0.13 0.09 -0.09 8 1 0.08 0.12 -0.23 -0.14 -0.11 0.17 -0.13 -0.09 0.09 9 1 -0.15 -0.11 0.14 0.33 0.32 -0.30 0.44 0.23 -0.30 10 1 0.35 -0.09 0.01 -0.08 0.02 0.02 0.02 -0.06 0.04 11 1 -0.35 0.09 -0.01 -0.08 0.02 0.02 -0.02 0.06 -0.04 12 1 0.15 0.11 -0.14 0.33 0.32 -0.30 -0.44 -0.23 0.30 13 1 0.12 0.17 -0.17 0.18 0.20 -0.21 -0.22 -0.12 0.14 14 1 -0.12 -0.17 0.17 0.18 0.20 -0.21 0.22 0.12 -0.14 15 1 -0.28 -0.14 -0.01 0.08 -0.08 -0.03 -0.04 -0.12 -0.02 16 1 0.28 0.14 0.01 0.08 -0.08 -0.03 0.04 0.12 0.02 19 20 21 AU AG AU Frequencies -- 1067.8618 1203.5218 1251.9726 Red. masses -- 1.3443 2.0983 1.4145 Frc consts -- 0.9032 1.7907 1.3063 IR Inten -- 9.5698 0.0000 0.7937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.02 0.07 0.03 0.02 -0.04 -0.02 2 6 0.01 0.04 0.03 0.02 -0.07 -0.03 0.02 -0.04 -0.02 3 6 -0.02 -0.08 -0.03 -0.01 0.12 0.08 -0.03 0.07 0.07 4 6 -0.03 0.07 0.01 -0.01 -0.09 -0.12 0.02 -0.04 -0.06 5 6 -0.03 0.07 0.01 0.01 0.09 0.12 0.02 -0.04 -0.06 6 6 -0.02 -0.08 -0.03 0.01 -0.12 -0.08 -0.03 0.07 0.07 7 1 -0.15 -0.03 -0.15 -0.17 0.01 -0.22 0.14 0.01 0.13 8 1 -0.15 -0.03 -0.15 0.17 -0.01 0.22 0.14 0.01 0.13 9 1 0.36 -0.20 -0.05 -0.17 0.27 0.02 -0.01 0.12 0.02 10 1 0.29 -0.07 -0.04 0.03 -0.38 0.06 0.33 -0.32 -0.01 11 1 0.29 -0.07 -0.04 -0.03 0.38 -0.06 0.33 -0.32 -0.01 12 1 0.36 -0.20 -0.05 0.17 -0.27 -0.02 -0.01 0.12 0.02 13 1 0.25 -0.13 0.07 0.19 -0.16 0.11 -0.11 0.08 -0.05 14 1 0.25 -0.13 0.07 -0.19 0.16 -0.11 -0.11 0.08 -0.05 15 1 -0.25 0.17 0.03 -0.15 -0.12 -0.06 -0.36 0.25 0.06 16 1 -0.25 0.17 0.03 0.15 0.12 0.06 -0.36 0.25 0.06 22 23 24 AU AG AG Frequencies -- 1289.5542 1324.2785 1340.0807 Red. masses -- 1.2791 1.1046 1.2603 Frc consts -- 1.2532 1.1414 1.3334 IR Inten -- 6.2689 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.02 0.00 0.03 0.03 0.03 0.06 2 6 0.00 0.02 0.02 -0.02 0.00 -0.03 -0.03 -0.03 -0.06 3 6 -0.01 -0.04 0.00 0.02 0.00 0.01 0.00 0.05 0.05 4 6 0.09 -0.02 -0.01 -0.01 0.02 -0.04 0.00 0.01 0.04 5 6 0.09 -0.02 -0.01 0.01 -0.02 0.04 0.00 -0.01 -0.04 6 6 -0.01 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.05 -0.05 7 1 -0.02 0.03 -0.10 0.05 0.00 0.06 -0.02 0.01 -0.02 8 1 -0.02 0.03 -0.10 -0.05 0.00 -0.06 0.02 -0.01 0.02 9 1 -0.12 0.12 -0.09 0.15 -0.18 0.10 0.40 -0.33 0.22 10 1 -0.41 0.18 0.06 -0.39 0.11 0.06 0.26 -0.03 -0.04 11 1 -0.41 0.18 0.06 0.39 -0.11 -0.06 -0.26 0.03 0.04 12 1 -0.12 0.12 -0.09 -0.15 0.18 -0.10 -0.40 0.33 -0.22 13 1 0.03 -0.05 0.05 0.10 -0.07 0.06 0.19 -0.15 0.13 14 1 0.03 -0.05 0.05 -0.10 0.07 -0.06 -0.19 0.15 -0.13 15 1 -0.44 0.20 0.03 -0.47 0.10 0.03 0.18 -0.01 -0.01 16 1 -0.44 0.20 0.03 0.47 -0.10 -0.03 -0.18 0.01 0.01 25 26 27 AU AG AG Frequencies -- 1344.0658 1383.7312 1473.5192 Red. masses -- 1.2417 1.4091 1.1797 Frc consts -- 1.3217 1.5896 1.5092 IR Inten -- 1.4432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.07 -0.01 0.00 -0.01 -0.02 0.00 -0.02 2 6 -0.04 -0.02 -0.07 0.01 0.00 0.01 0.02 0.00 0.02 3 6 0.01 0.02 0.05 -0.01 0.01 -0.03 0.05 -0.05 0.03 4 6 0.03 0.00 0.01 -0.11 0.07 0.02 -0.04 0.00 0.00 5 6 0.03 0.00 0.01 0.11 -0.07 -0.02 0.04 0.00 0.00 6 6 0.01 0.02 0.05 0.01 -0.01 0.03 -0.05 0.05 -0.03 7 1 -0.03 0.00 -0.06 -0.05 0.00 -0.12 0.25 0.07 0.39 8 1 -0.03 0.00 -0.06 0.05 0.00 0.12 -0.25 -0.07 -0.39 9 1 0.40 -0.35 0.23 -0.01 0.00 -0.02 -0.11 0.14 -0.05 10 1 -0.16 0.12 0.02 0.46 -0.12 -0.08 0.16 0.06 -0.11 11 1 -0.16 0.12 0.02 -0.46 0.12 0.08 -0.16 -0.06 0.11 12 1 0.40 -0.35 0.23 0.01 0.00 0.02 0.11 -0.14 0.05 13 1 -0.23 0.17 -0.14 -0.11 0.08 -0.04 0.26 -0.29 0.10 14 1 -0.23 0.17 -0.14 0.11 -0.08 0.04 -0.26 0.29 -0.10 15 1 -0.07 0.02 0.01 -0.44 0.14 0.03 -0.06 -0.14 -0.10 16 1 -0.07 0.02 0.01 0.44 -0.14 -0.03 0.06 0.14 0.10 28 29 30 AU AG AU Frequencies -- 1476.0339 1508.5482 1523.5672 Red. masses -- 1.1816 1.1109 1.1070 Frc consts -- 1.5167 1.4896 1.5140 IR Inten -- 1.4729 0.0000 5.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.01 2 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 3 6 0.05 -0.05 0.03 -0.02 0.01 0.00 0.01 -0.01 0.00 4 6 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.01 0.06 0.00 5 6 -0.03 0.00 -0.01 0.00 0.06 0.00 0.01 0.06 0.00 6 6 0.05 -0.05 0.03 0.02 -0.01 0.00 0.01 -0.01 0.00 7 1 -0.26 -0.08 -0.41 -0.07 -0.02 -0.13 -0.04 -0.01 -0.08 8 1 -0.26 -0.08 -0.41 0.07 0.02 0.13 -0.04 -0.01 -0.08 9 1 -0.13 0.15 -0.06 0.04 -0.02 0.01 -0.02 0.00 0.01 10 1 0.12 0.01 -0.07 0.06 0.37 -0.30 -0.10 -0.36 0.31 11 1 0.12 0.01 -0.07 -0.06 -0.37 0.30 -0.10 -0.36 0.31 12 1 -0.13 0.15 -0.06 -0.04 0.02 -0.01 -0.02 0.00 0.01 13 1 -0.27 0.31 -0.10 -0.08 0.09 -0.02 -0.06 0.06 -0.01 14 1 -0.27 0.31 -0.10 0.08 -0.09 0.02 -0.06 0.06 -0.01 15 1 0.04 0.09 0.06 -0.15 -0.34 -0.30 -0.17 -0.34 -0.31 16 1 0.04 0.09 0.06 0.15 0.34 0.30 -0.17 -0.34 -0.31 31 32 33 AG AU AG Frequencies -- 1731.2306 1734.4602 3022.3251 Red. masses -- 4.4584 4.5084 1.0617 Frc consts -- 7.8730 7.9910 5.7138 IR Inten -- 0.0000 18.1725 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.09 -0.17 0.18 -0.09 0.16 0.00 0.00 0.00 2 6 0.18 -0.09 0.17 0.18 -0.09 0.16 0.00 0.00 0.00 3 6 -0.21 0.13 -0.16 -0.21 0.13 -0.16 0.00 0.00 0.00 4 6 0.03 -0.02 0.02 0.04 -0.03 0.02 0.02 0.04 -0.02 5 6 -0.03 0.02 -0.02 0.04 -0.03 0.02 -0.02 -0.04 0.02 6 6 0.21 -0.13 0.16 -0.21 0.13 -0.16 0.00 0.00 0.00 7 1 0.06 0.20 0.25 -0.06 -0.20 -0.24 0.00 0.00 0.00 8 1 -0.06 -0.20 -0.25 -0.06 -0.20 -0.24 0.00 0.00 0.00 9 1 0.14 -0.25 -0.03 0.15 -0.26 -0.02 -0.01 -0.01 -0.01 10 1 -0.08 0.08 -0.02 -0.10 0.10 -0.01 -0.10 -0.16 -0.26 11 1 0.08 -0.08 0.02 -0.10 0.10 -0.01 0.10 0.16 0.26 12 1 -0.14 0.25 0.03 0.15 -0.26 -0.02 0.01 0.01 0.01 13 1 0.17 -0.31 -0.04 -0.17 0.31 0.04 0.00 0.00 -0.01 14 1 -0.17 0.31 0.04 -0.17 0.31 0.04 0.00 0.00 0.01 15 1 -0.08 0.07 0.01 0.04 -0.06 0.00 0.10 0.35 -0.51 16 1 0.08 -0.07 -0.01 0.04 -0.06 0.00 -0.10 -0.35 0.51 34 35 36 AU AG AU Frequencies -- 3031.8216 3060.5325 3080.6084 Red. masses -- 1.0611 1.0984 1.1026 Frc consts -- 5.7467 6.0617 6.1653 IR Inten -- 53.4783 0.0000 35.6240 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 -0.02 -0.04 0.01 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 5 6 -0.02 -0.04 0.01 0.01 0.01 0.06 -0.01 -0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 -0.07 -0.09 10 1 0.12 0.19 0.31 0.20 0.33 0.50 0.19 0.30 0.46 11 1 0.12 0.19 0.31 -0.20 -0.33 -0.50 0.19 0.30 0.46 12 1 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.03 -0.07 -0.09 13 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 14 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 0.09 0.33 -0.48 0.05 0.18 -0.25 -0.06 -0.21 0.30 16 1 0.09 0.33 -0.48 -0.05 -0.18 0.25 -0.06 -0.21 0.30 37 38 39 AG AU AU Frequencies -- 3135.4869 3136.6142 3154.7588 Red. masses -- 1.0834 1.0834 1.0664 Frc consts -- 6.2753 6.2798 6.2531 IR Inten -- 0.0000 56.5906 14.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.04 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.04 3 6 -0.01 -0.03 -0.05 0.01 0.03 0.05 0.01 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.03 0.05 0.01 0.03 0.05 0.01 0.01 0.01 7 1 -0.08 0.15 0.02 -0.08 0.15 0.02 0.19 -0.35 -0.06 8 1 0.08 -0.15 -0.02 -0.08 0.15 0.02 0.19 -0.35 -0.06 9 1 0.15 0.39 0.53 -0.14 -0.38 -0.53 -0.04 -0.09 -0.13 10 1 0.01 0.02 0.03 -0.04 -0.05 -0.08 0.00 0.00 -0.01 11 1 -0.01 -0.02 -0.03 -0.04 -0.05 -0.08 0.00 0.00 -0.01 12 1 -0.15 -0.39 -0.53 -0.14 -0.38 -0.53 -0.04 -0.09 -0.13 13 1 -0.02 -0.05 -0.08 -0.02 -0.05 -0.07 0.13 0.30 0.44 14 1 0.02 0.05 0.08 -0.02 -0.05 -0.07 0.13 0.30 0.44 15 1 0.00 0.02 -0.03 0.01 0.03 -0.04 0.00 0.01 -0.01 16 1 0.00 -0.02 0.03 0.01 0.03 -0.04 0.00 0.01 -0.01 40 41 42 AG AG AU Frequencies -- 3155.0128 3233.3924 3233.4179 Red. masses -- 1.0666 1.1154 1.1154 Frc consts -- 6.2556 6.8707 6.8709 IR Inten -- 0.0000 0.0000 45.4743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.01 0.06 0.03 0.01 -0.06 -0.03 2 6 0.03 -0.01 0.04 0.01 -0.06 -0.03 0.01 -0.06 -0.03 3 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.19 -0.35 -0.06 0.27 -0.48 -0.07 -0.27 0.48 0.07 8 1 -0.19 0.35 0.06 -0.27 0.48 0.07 -0.27 0.48 0.07 9 1 0.04 0.10 0.13 0.02 0.04 0.06 0.02 0.04 0.06 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 12 1 -0.04 -0.10 -0.13 -0.02 -0.04 -0.06 0.02 0.04 0.06 13 1 0.13 0.30 0.44 -0.11 -0.22 -0.34 0.11 0.22 0.34 14 1 -0.13 -0.30 -0.44 0.11 0.22 0.34 0.11 0.22 0.34 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 110.951781352.026421372.85057 X 0.82973 0.24663 -0.50072 Y -0.54009 0.58118 -0.60872 Z 0.14088 0.77550 0.61542 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78064 0.06406 0.06309 Rotational constants (GHZ): 16.26600 1.33484 1.31459 Zero-point vibrational energy 374128.3 (Joules/Mol) 89.41882 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.57 111.73 173.60 316.65 501.53 (Kelvin) 564.96 663.46 900.79 963.71 1134.19 1349.83 1350.38 1352.71 1355.78 1442.68 1488.05 1490.72 1500.69 1536.41 1731.60 1801.31 1855.38 1905.34 1928.07 1933.81 1990.88 2120.06 2123.68 2170.46 2192.07 2490.85 2495.50 4348.45 4362.11 4403.42 4432.30 4511.26 4512.88 4538.99 4539.35 4652.12 4652.16 Zero-point correction= 0.142498 (Hartree/Particle) Thermal correction to Energy= 0.149859 Thermal correction to Enthalpy= 0.150803 Thermal correction to Gibbs Free Energy= 0.110866 Sum of electronic and zero-point Energies= -234.469217 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.038 25.465 84.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.260 19.503 18.101 Vibration 1 0.599 1.967 4.079 Vibration 2 0.599 1.964 3.949 Vibration 3 0.609 1.932 3.090 Vibration 4 0.647 1.811 1.958 Vibration 5 0.726 1.578 1.173 Vibration 6 0.760 1.486 0.990 Vibration 7 0.819 1.336 0.763 Q Log10(Q) Ln(Q) Total Bot 0.101194D-50 -50.994845 -117.419970 Total V=0 0.354427D+15 14.549527 33.501524 Vib (Bot) 0.213128D-63 -63.671360 -146.608725 Vib (Bot) 1 0.283662D+01 0.452801 1.042612 Vib (Bot) 2 0.265298D+01 0.423733 0.975682 Vib (Bot) 3 0.169341D+01 0.228762 0.526744 Vib (Bot) 4 0.898746D+00 -0.046363 -0.106755 Vib (Bot) 5 0.529780D+00 -0.275905 -0.635294 Vib (Bot) 6 0.456331D+00 -0.340720 -0.784537 Vib (Bot) 7 0.368507D+00 -0.433554 -0.998295 Vib (V=0) 0.746469D+02 1.873012 4.312769 Vib (V=0) 1 0.338035D+01 0.528961 1.217978 Vib (V=0) 2 0.319968D+01 0.505107 1.163051 Vib (V=0) 3 0.226568D+01 0.355199 0.817876 Vib (V=0) 4 0.152847D+01 0.184256 0.424265 Vib (V=0) 5 0.122847D+01 0.089364 0.205768 Vib (V=0) 6 0.117693D+01 0.070752 0.162912 Vib (V=0) 7 0.112113D+01 0.049654 0.114334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162449D+06 5.210718 11.998121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020903 0.000005518 0.000003479 2 6 -0.000020903 -0.000005518 -0.000003479 3 6 0.000000062 -0.000027375 0.000028700 4 6 0.000011803 0.000034690 -0.000011422 5 6 -0.000011803 -0.000034690 0.000011422 6 6 -0.000000062 0.000027375 -0.000028700 7 1 -0.000008126 -0.000000604 -0.000012812 8 1 0.000008126 0.000000604 0.000012812 9 1 -0.000003787 0.000003738 -0.000002791 10 1 -0.000002012 -0.000006116 -0.000003118 11 1 0.000002012 0.000006116 0.000003118 12 1 0.000003787 -0.000003738 0.000002791 13 1 -0.000005170 -0.000006860 -0.000004712 14 1 0.000005170 0.000006860 0.000004712 15 1 0.000006369 0.000002770 0.000002208 16 1 -0.000006369 -0.000002770 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034690 RMS 0.000012898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00051 0.00064 0.00134 0.00352 0.01125 Eigenvalues --- 0.01238 0.01446 0.02849 0.02996 0.03453 Eigenvalues --- 0.04597 0.04849 0.06025 0.06200 0.06669 Eigenvalues --- 0.07622 0.08242 0.08784 0.08855 0.11713 Eigenvalues --- 0.13036 0.14216 0.15240 0.17114 0.17249 Eigenvalues --- 0.20256 0.21398 0.24111 0.30984 0.43246 Eigenvalues --- 0.51031 0.58325 0.58598 0.69806 0.74529 Eigenvalues --- 0.81634 0.82349 0.84105 0.95173 0.96752 Eigenvalues --- 1.48114 1.48132 Angle between quadratic step and forces= 76.48 degrees. ClnCor: largest displacement from symmetrization is 4.58D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000003 0.000002 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64519 0.00002 0.00000 0.00024 0.00026 -4.64493 Y1 3.01057 0.00001 0.00000 0.00003 0.00006 3.01062 Z1 -1.30535 0.00000 0.00000 -0.00004 -0.00003 -1.30538 X2 4.64519 -0.00002 0.00000 -0.00024 -0.00026 4.64493 Y2 -3.01057 -0.00001 0.00000 -0.00003 -0.00006 -3.01062 Z2 1.30535 0.00000 0.00000 0.00004 0.00003 1.30538 X3 2.90260 0.00000 0.00000 -0.00005 -0.00007 2.90254 Y3 -2.21129 -0.00003 0.00000 0.00003 0.00001 -2.21128 Z3 -0.33008 0.00003 0.00000 -0.00012 -0.00012 -0.33020 X4 1.44165 0.00001 0.00000 -0.00001 -0.00001 1.44165 Y4 0.21782 0.00003 0.00000 0.00012 0.00011 0.21793 Z4 -0.11921 -0.00001 0.00000 -0.00017 -0.00017 -0.11938 X5 -1.44165 -0.00001 0.00000 0.00001 0.00001 -1.44165 Y5 -0.21782 -0.00003 0.00000 -0.00012 -0.00011 -0.21793 Z5 0.11921 0.00001 0.00000 0.00017 0.00017 0.11938 X6 -2.90260 0.00000 0.00000 0.00005 0.00007 -2.90254 Y6 2.21129 0.00003 0.00000 -0.00003 -0.00001 2.21128 Z6 0.33008 -0.00003 0.00000 0.00012 0.00012 0.33020 X7 -5.62973 -0.00001 0.00000 0.00001 0.00004 -5.62970 Y7 4.79544 0.00000 0.00000 -0.00007 -0.00003 4.79541 Z7 -1.05389 -0.00001 0.00000 -0.00023 -0.00022 -1.05412 X8 5.62973 0.00001 0.00000 -0.00001 -0.00004 5.62970 Y8 -4.79544 0.00000 0.00000 0.00007 0.00003 -4.79541 Z8 1.05389 0.00001 0.00000 0.00023 0.00022 1.05412 X9 2.44675 0.00000 0.00000 0.00009 0.00007 2.44681 Y9 -3.39118 0.00000 0.00000 0.00028 0.00026 -3.39092 Z9 -1.96030 0.00000 0.00000 -0.00035 -0.00035 -1.96065 X10 2.11888 0.00000 0.00000 0.00006 0.00007 2.11895 Y10 1.30461 -0.00001 0.00000 0.00011 0.00009 1.30470 Z10 1.51342 0.00000 0.00000 -0.00021 -0.00021 1.51321 X11 -2.11888 0.00000 0.00000 -0.00006 -0.00007 -2.11895 Y11 -1.30461 0.00001 0.00000 -0.00011 -0.00009 -1.30470 Z11 -1.51342 0.00000 0.00000 0.00021 0.00021 -1.51321 X12 -2.44675 0.00000 0.00000 -0.00009 -0.00007 -2.44681 Y12 3.39118 0.00000 0.00000 -0.00028 -0.00026 3.39092 Z12 1.96030 0.00000 0.00000 0.00035 0.00035 1.96065 X13 -5.16291 -0.00001 0.00000 0.00035 0.00036 -5.16255 Y13 1.90314 -0.00001 0.00000 -0.00008 -0.00004 1.90309 Z13 -2.95966 0.00000 0.00000 -0.00003 -0.00002 -2.95968 X14 5.16291 0.00001 0.00000 -0.00035 -0.00036 5.16255 Y14 -1.90314 0.00001 0.00000 0.00008 0.00004 -1.90309 Z14 2.95966 0.00000 0.00000 0.00003 0.00002 2.95968 X15 -1.78393 0.00001 0.00000 0.00031 0.00031 -1.78363 Y15 -1.39193 0.00000 0.00000 -0.00006 -0.00005 -1.39197 Z15 1.79932 0.00000 0.00000 0.00025 0.00025 1.79957 X16 1.78393 -0.00001 0.00000 -0.00031 -0.00031 1.78363 Y16 1.39193 0.00000 0.00000 0.00006 0.00005 1.39197 Z16 -1.79932 0.00000 0.00000 -0.00025 -0.00025 -1.79957 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.288371D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|CJL10|26-Nov-2012|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.458 12822,1.59312362,-0.69076198|C,2.45812822,-1.59312362,0.69076198|C,1.5 359914,-1.1701633,-0.17467076|C,0.76289048,0.11526606,-0.06308542|C,-0 .76289048,-0.11526606,0.06308542|C,-1.5359914,1.1701633,0.17467076|H,- 2.97912742,2.53763797,-0.55769665|H,2.97912742,-2.53763797,0.55769665| H,1.29476278,-1.79453688,-1.03734486|H,1.12126312,0.69036806,0.8008678 4|H,-1.12126312,-0.69036806,-0.80086784|H,-1.29476278,1.79453688,1.037 34486|H,-2.73209463,1.00709808,-1.56618463|H,2.73209463,-1.00709808,1. 56618463|H,-0.94401736,-0.73657546,0.95215743|H,0.94401736,0.73657546, -0.95215743||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117153|RMSD= 7.219e-009|RMSF=1.290e-005|ZeroPoint=0.142498|Thermal=0.1498586|Dipole =0.,0.,0.|DipoleDeriv=-0.2252438,-0.0519549,0.0795144,-0.0110943,-0.04 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AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:58:53 2012.