Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\freq_anti_2_631gD.chk Default route: MaxDisk=10GB ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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; ---------------- freq_anti_2_631g ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99894 0.20336 0.15029 H -3.03639 1.28963 0.20918 H -3.92234 -0.32596 0.37032 C -1.87939 -0.44125 -0.18035 H -1.89037 -1.53216 -0.22488 C -0.56016 0.21159 -0.49046 H -0.67348 1.30353 -0.47168 H -0.24323 -0.05503 -1.50919 C 0.56016 -0.21159 0.49046 H 0.67348 -1.30353 0.47168 H 0.24323 0.05503 1.50919 C 1.87939 0.44125 0.18035 C 2.99894 -0.20336 -0.15029 H 1.89037 1.53216 0.22488 H 3.92234 0.32596 -0.37032 H 3.03639 -1.28963 -0.20918 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 -2.998938 0.203356 0.150293 2 1 0 -3.036390 1.289627 0.209180 3 1 0 -3.922336 -0.325957 0.370321 4 6 0 -1.879395 -0.441254 -0.180352 5 1 0 -1.890373 -1.532157 -0.224885 6 6 0 -0.560158 0.211595 -0.490463 7 1 0 -0.673478 1.303530 -0.471678 8 1 0 -0.243228 -0.055026 -1.509192 9 6 0 0.560158 -0.211595 0.490463 10 1 0 0.673478 -1.303530 0.471678 11 1 0 0.243228 0.055026 1.509192 12 6 0 1.879395 0.441254 0.180352 13 6 0 2.998938 -0.203356 -0.150293 14 1 0 1.890373 1.532157 0.224885 15 1 0 3.922336 0.325957 -0.370321 16 1 0 3.036390 -1.289627 -0.209180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088510 0.000000 3 H 1.086853 1.849589 0.000000 4 C 1.333501 2.118094 2.118995 0.000000 5 H 2.093247 3.076399 2.436814 1.091867 0.000000 6 C 2.521563 2.789871 3.512001 1.504249 2.209225 7 H 2.646694 2.459088 3.730853 2.140882 3.095619 8 H 3.227164 3.544383 4.140267 2.142902 2.558212 9 C 3.599314 3.907422 4.485562 2.540503 2.874145 10 H 3.982541 4.533927 4.699726 2.772332 2.666609 11 H 3.518557 3.737669 4.335216 2.757967 3.174653 12 C 4.884222 4.988538 5.855320 3.877812 4.274309 13 C 6.019159 6.227632 6.941909 4.884222 5.067211 14 H 5.067211 4.932754 6.104205 4.274309 4.887366 15 H 6.941909 7.048996 7.906479 5.855320 6.104205 16 H 6.227632 6.611069 7.048996 4.988538 4.932754 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.099700 1.762732 0.000000 9 C 1.548036 2.177884 2.160686 0.000000 10 H 2.177884 3.082365 2.514550 1.097960 0.000000 11 H 2.160686 2.514550 3.059313 1.099700 1.762732 12 C 2.540503 2.772332 2.757967 1.504249 2.140882 13 C 3.599314 3.982541 3.518557 2.521563 2.646694 14 H 2.874145 2.666609 3.174653 2.209225 3.095619 15 H 4.485562 4.699726 4.335216 3.512001 3.730853 16 H 3.907422 4.533927 3.737669 2.789871 2.459088 11 12 13 14 15 11 H 0.000000 12 C 2.142902 0.000000 13 C 3.227164 1.333501 0.000000 14 H 2.558212 1.091867 2.093247 0.000000 15 H 4.140267 2.118995 1.086853 2.436814 0.000000 16 H 3.544383 2.118094 1.088510 3.076399 1.849589 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 -2.998938 0.203356 0.150293 2 1 0 -3.036390 1.289627 0.209180 3 1 0 -3.922336 -0.325957 0.370321 4 6 0 -1.879395 -0.441254 -0.180352 5 1 0 -1.890373 -1.532157 -0.224885 6 6 0 -0.560158 0.211595 -0.490463 7 1 0 -0.673478 1.303530 -0.471678 8 1 0 -0.243228 -0.055026 -1.509192 9 6 0 0.560158 -0.211595 0.490463 10 1 0 0.673478 -1.303530 0.471678 11 1 0 0.243228 0.055026 1.509192 12 6 0 1.879395 0.441254 0.180352 13 6 0 2.998938 -0.203356 -0.150293 14 1 0 1.890373 1.532157 0.224885 15 1 0 3.922336 0.325957 -0.370321 16 1 0 3.036390 -1.289627 -0.209180 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729198 1.3349179 1.3145176 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4896679194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.559604336 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=5789528. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.56D+01 5.73D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.31D+01 9.42D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.70D-01 1.45D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.57D-03 1.02D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.22D-05 6.49D-04. 13 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.95D-08 2.21D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.06D-11 7.01D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.02D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 62.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18446 -10.18444 -10.18248 -10.18237 -10.17193 Alpha occ. eigenvalues -- -10.17193 -0.81301 -0.77315 -0.71384 -0.63361 Alpha occ. eigenvalues -- -0.55817 -0.54894 -0.47800 -0.46173 -0.44300 Alpha occ. eigenvalues -- -0.40378 -0.40275 -0.38278 -0.35102 -0.33838 Alpha occ. eigenvalues -- -0.32964 -0.26130 -0.24816 Alpha virt. eigenvalues -- 0.01980 0.02716 0.10949 0.11275 0.12756 Alpha virt. eigenvalues -- 0.14625 0.15083 0.15734 0.18762 0.18812 Alpha virt. eigenvalues -- 0.19185 0.20563 0.24380 0.29804 0.31460 Alpha virt. eigenvalues -- 0.37622 0.37922 0.51056 0.53481 0.54591 Alpha virt. eigenvalues -- 0.55124 0.57064 0.59346 0.62666 0.63120 Alpha virt. eigenvalues -- 0.66138 0.67311 0.71034 0.71368 0.72229 Alpha virt. eigenvalues -- 0.76530 0.79369 0.81472 0.85505 0.87006 Alpha virt. eigenvalues -- 0.90264 0.90578 0.94106 0.95215 0.96446 Alpha virt. eigenvalues -- 0.96956 0.99078 1.00349 1.03673 1.14420 Alpha virt. eigenvalues -- 1.22465 1.23862 1.36670 1.37636 1.41825 Alpha virt. eigenvalues -- 1.62172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998631 0.375038 0.365918 0.649727 -0.045795 -0.038560 2 H 0.375038 0.585421 -0.041268 -0.040672 0.005652 -0.011587 3 H 0.365918 -0.041268 0.581588 -0.026411 -0.007598 0.004848 4 C 0.649727 -0.040672 -0.026411 4.858755 0.370822 0.347348 5 H -0.045795 0.005652 -0.007598 0.370822 0.609380 -0.053792 6 C -0.038560 -0.011587 0.004848 0.347348 -0.053792 5.139082 7 H -0.005218 0.006264 0.000116 -0.045116 0.005063 0.375015 8 H 0.000874 0.000186 -0.000214 -0.036759 -0.002199 0.367041 9 C -0.001227 0.000198 -0.000109 -0.043957 -0.002158 0.303865 10 H 0.000092 0.000016 0.000008 -0.001641 0.003917 -0.042109 11 H 0.001720 0.000076 -0.000056 0.000530 -0.000237 -0.047074 12 C -0.000076 -0.000004 0.000002 0.005010 0.000061 -0.043957 13 C 0.000000 0.000000 0.000000 -0.000076 0.000001 -0.001227 14 H 0.000001 -0.000001 0.000000 0.000061 0.000004 -0.002158 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000109 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000198 7 8 9 10 11 12 1 C -0.005218 0.000874 -0.001227 0.000092 0.001720 -0.000076 2 H 0.006264 0.000186 0.000198 0.000016 0.000076 -0.000004 3 H 0.000116 -0.000214 -0.000109 0.000008 -0.000056 0.000002 4 C -0.045116 -0.036759 -0.043957 -0.001641 0.000530 0.005010 5 H 0.005063 -0.002199 -0.002158 0.003917 -0.000237 0.000061 6 C 0.375015 0.367041 0.303865 -0.042109 -0.047074 -0.043957 7 H 0.608923 -0.036573 -0.042109 0.005354 -0.004879 -0.001641 8 H -0.036573 0.607190 -0.047074 -0.004879 0.006309 0.000530 9 C -0.042109 -0.047074 5.139082 0.375015 0.367041 0.347348 10 H 0.005354 -0.004879 0.375015 0.608923 -0.036573 -0.045116 11 H -0.004879 0.006309 0.367041 -0.036573 0.607190 -0.036759 12 C -0.001641 0.000530 0.347348 -0.045116 -0.036759 4.858755 13 C 0.000092 0.001720 -0.038560 -0.005218 0.000874 0.649727 14 H 0.003917 -0.000237 -0.053792 0.005063 -0.002199 0.370822 15 H 0.000008 -0.000056 0.004848 0.000116 -0.000214 -0.026411 16 H 0.000016 0.000076 -0.011587 0.006264 0.000186 -0.040672 13 14 15 16 1 C 0.000000 0.000001 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000076 0.000061 0.000002 -0.000004 5 H 0.000001 0.000004 0.000000 -0.000001 6 C -0.001227 -0.002158 -0.000109 0.000198 7 H 0.000092 0.003917 0.000008 0.000016 8 H 0.001720 -0.000237 -0.000056 0.000076 9 C -0.038560 -0.053792 0.004848 -0.011587 10 H -0.005218 0.005063 0.000116 0.006264 11 H 0.000874 -0.002199 -0.000214 0.000186 12 C 0.649727 0.370822 -0.026411 -0.040672 13 C 4.998631 -0.045795 0.365918 0.375038 14 H -0.045795 0.609380 -0.007598 0.005652 15 H 0.365918 -0.007598 0.581588 -0.041268 16 H 0.375038 0.005652 -0.041268 0.585421 Mulliken charges: 1 1 C -0.301125 2 H 0.120682 3 H 0.123176 4 C -0.037619 5 H 0.116878 6 C -0.296825 7 H 0.130769 8 H 0.144064 9 C -0.296825 10 H 0.130769 11 H 0.144064 12 C -0.037619 13 C -0.301125 14 H 0.116878 15 H 0.123176 16 H 0.120682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057267 4 C 0.079259 6 C -0.021992 9 C -0.021992 12 C 0.079259 13 C -0.057267 APT charges: 1 1 C -0.119676 2 H 0.025273 3 H 0.019017 4 C 0.064362 5 H -0.006967 6 C 0.084537 7 H -0.032301 8 H -0.034244 9 C 0.084537 10 H -0.032301 11 H -0.034244 12 C 0.064362 13 C -0.119676 14 H -0.006967 15 H 0.019017 16 H 0.025273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075387 4 C 0.057395 6 C 0.017992 9 C 0.017992 12 C 0.057395 13 C -0.075387 Electronic spatial extent (au): = 926.6598 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= -38.6170 YY= -35.9994 ZZ= -40.7379 XY= 0.2115 XZ= -1.1223 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1655 YY= 2.4520 ZZ= -2.2865 XY= 0.2115 XZ= -1.1223 YZ= 0.4005 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= -1044.1881 YYYY= -100.8285 ZZZZ= -84.1602 XXXY= 8.1398 XXXZ= -27.3893 YYYX= -1.1124 YYYZ= 0.9603 ZZZX= 0.3123 ZZZY= 0.8170 XXYY= -187.7723 XXZZ= -216.8376 YYZZ= -33.4660 XXYZ= 0.2815 YYXZ= -0.4828 ZZXY= 0.0369 N-N= 2.114896679194D+02 E-N=-9.657566027905D+02 KE= 2.331979387114D+02 Symmetry AG KE= 1.181834666476D+02 Symmetry AU KE= 1.150144720638D+02 Exact polarizability: 91.546 -8.211 58.229 -10.521 2.808 36.585 Approx polarizability: 114.894 -19.503 84.707 -18.382 7.185 49.371 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 --- -63.6537 -30.4797 -23.6626 0.0010 0.0010 0.0012 Low frequencies --- 4.1003 63.1703 96.0496 Diagonal vibrational polarizability: 21.7014338 4.2605971 4.7519709 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 -- 4.1003 63.1703 95.5458 Red. masses -- 2.6641 2.6935 2.4459 Frc consts -- 0.0000 0.0063 0.0132 IR Inten -- 0.0145 0.1239 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.21 0.04 0.18 0.03 -0.12 -0.01 -0.10 2 1 0.10 -0.04 0.45 0.19 0.19 -0.08 -0.22 -0.01 -0.27 3 1 0.07 -0.04 0.24 -0.02 0.33 0.12 -0.10 -0.06 -0.12 4 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 -0.03 0.03 0.13 5 1 -0.07 0.01 -0.33 -0.20 -0.01 0.15 0.06 0.02 0.29 6 6 -0.03 0.02 -0.12 0.01 -0.18 -0.07 -0.06 0.08 0.11 7 1 -0.04 0.02 -0.09 0.11 -0.17 -0.16 -0.06 0.08 0.30 8 1 -0.04 0.04 -0.12 -0.05 -0.30 -0.05 -0.18 0.25 0.02 9 6 -0.03 0.02 -0.12 0.01 -0.18 -0.07 0.06 -0.08 -0.11 10 1 -0.04 0.02 -0.09 0.11 -0.17 -0.16 0.06 -0.08 -0.30 11 1 -0.04 0.04 -0.12 -0.05 -0.30 -0.05 0.18 -0.25 -0.02 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 0.03 -0.03 -0.13 13 6 0.05 -0.03 0.21 0.04 0.18 0.03 0.12 0.01 0.10 14 1 -0.07 0.01 -0.33 -0.20 -0.01 0.15 -0.06 -0.02 -0.29 15 1 0.07 -0.04 0.24 -0.02 0.33 0.12 0.10 0.06 0.12 16 1 0.10 -0.04 0.45 0.19 0.19 -0.08 0.22 0.01 0.27 4 5 6 AU AG AG Frequencies -- 226.1144 357.3692 401.3008 Red. masses -- 1.8133 2.5749 1.9870 Frc consts -- 0.0546 0.1938 0.1885 IR Inten -- 0.1387 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.17 0.00 -0.02 -0.08 -0.05 0.03 2 1 -0.16 -0.04 -0.26 0.13 0.01 -0.27 -0.38 -0.06 -0.02 3 1 0.08 -0.12 0.26 0.21 0.00 0.18 0.08 -0.30 0.13 4 6 0.04 0.02 0.10 0.17 0.00 0.04 0.03 0.15 -0.01 5 1 0.17 0.00 0.41 0.29 -0.01 0.28 0.13 0.14 0.10 6 6 -0.02 0.04 -0.14 0.07 0.08 0.00 0.06 0.04 -0.07 7 1 -0.03 0.04 -0.21 0.05 0.08 0.16 0.23 0.06 -0.23 8 1 -0.11 -0.05 -0.14 0.11 0.22 -0.02 0.09 -0.17 -0.01 9 6 -0.02 0.04 -0.14 -0.07 -0.08 0.00 -0.06 -0.04 0.07 10 1 -0.03 0.04 -0.21 -0.05 -0.08 -0.16 -0.23 -0.06 0.23 11 1 -0.11 -0.05 -0.14 -0.11 -0.22 0.02 -0.09 0.17 0.01 12 6 0.04 0.02 0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.01 13 6 -0.01 -0.05 0.03 -0.17 0.00 0.02 0.08 0.05 -0.03 14 1 0.17 0.00 0.41 -0.29 0.01 -0.28 -0.13 -0.14 -0.10 15 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.13 16 1 -0.16 -0.04 -0.26 -0.13 -0.01 0.27 0.38 0.06 0.02 7 8 9 AU AG AU Frequencies -- 471.5582 638.0913 683.8831 Red. masses -- 1.9531 1.5372 1.4593 Frc consts -- 0.2559 0.3688 0.4021 IR Inten -- 2.7047 0.0000 24.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 2 1 0.33 0.05 -0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 3 1 0.01 0.25 0.12 0.05 0.05 0.50 0.13 -0.05 0.48 4 6 0.00 -0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 5 1 0.03 -0.13 0.10 -0.03 -0.05 0.22 0.01 0.01 0.20 6 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 7 1 -0.30 0.04 0.19 -0.11 0.00 0.12 0.06 -0.03 0.19 8 1 -0.06 0.28 -0.04 0.08 0.19 -0.05 0.17 0.12 0.05 9 6 -0.10 0.06 0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 10 1 -0.30 0.04 0.19 0.11 0.00 -0.12 0.06 -0.03 0.19 11 1 -0.06 0.28 -0.04 -0.08 -0.19 0.05 0.17 0.12 0.05 12 6 0.00 -0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 13 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 14 1 0.03 -0.13 0.10 0.03 0.05 -0.22 0.01 0.01 0.20 15 1 0.01 0.25 0.12 -0.05 -0.05 -0.50 0.13 -0.05 0.48 16 1 0.33 0.05 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 806.6209 954.6423 962.2875 Red. masses -- 1.2240 2.3073 1.5261 Frc consts -- 0.4692 1.2389 0.8326 IR Inten -- 4.9238 0.4961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.04 0.03 0.05 0.05 -0.03 2 1 -0.10 0.01 0.06 0.29 -0.01 -0.05 -0.35 0.02 0.12 3 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 0.29 -0.34 0.05 4 6 0.00 0.01 0.04 -0.07 -0.08 0.02 0.02 0.03 -0.02 5 1 -0.09 0.01 0.00 0.03 -0.08 -0.01 -0.22 0.03 0.06 6 6 0.04 -0.05 -0.06 0.16 0.07 -0.04 -0.01 -0.11 0.06 7 1 0.05 -0.05 0.45 0.17 0.08 -0.06 -0.19 -0.13 0.17 8 1 -0.16 0.40 -0.23 0.19 0.07 -0.04 0.00 0.08 0.02 9 6 0.04 -0.05 -0.06 0.16 0.07 -0.04 0.01 0.11 -0.06 10 1 0.05 -0.05 0.45 0.17 0.08 -0.06 0.19 0.13 -0.17 11 1 -0.16 0.40 -0.23 0.19 0.07 -0.04 0.00 -0.08 -0.02 12 6 0.00 0.01 0.04 -0.07 -0.08 0.02 -0.02 -0.03 0.02 13 6 -0.02 0.01 0.00 -0.11 -0.04 0.03 -0.05 -0.05 0.03 14 1 -0.09 0.01 0.00 0.03 -0.08 -0.01 0.22 -0.03 -0.06 15 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 -0.29 0.34 -0.05 16 1 -0.10 0.01 0.06 0.29 -0.01 -0.05 0.35 -0.02 -0.12 13 14 15 AG AU AG Frequencies -- 979.1123 981.2135 1021.5322 Red. masses -- 1.3146 1.3317 1.6737 Frc consts -- 0.7425 0.7554 1.0290 IR Inten -- 0.0000 104.2637 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.11 0.03 -0.01 0.11 -0.05 0.01 0.00 2 1 0.18 -0.03 0.46 -0.13 0.02 -0.51 0.00 0.00 0.31 3 1 0.10 0.02 0.47 -0.12 0.03 -0.44 -0.10 0.03 -0.15 4 6 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.02 -0.04 0.04 5 1 0.07 0.00 0.02 -0.01 0.00 -0.04 -0.12 -0.05 0.28 6 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.13 -0.02 -0.08 7 1 0.04 0.02 -0.06 0.00 0.00 -0.01 -0.02 -0.04 0.20 8 1 -0.06 -0.06 0.02 0.02 -0.01 0.01 0.33 0.30 -0.09 9 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.13 0.02 0.08 10 1 -0.04 -0.02 0.06 0.00 0.00 -0.01 0.02 0.04 -0.20 11 1 0.06 0.06 -0.02 0.02 -0.01 0.01 -0.33 -0.30 0.09 12 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.02 0.04 -0.04 13 6 0.03 0.00 0.11 0.03 -0.01 0.11 0.05 -0.01 0.00 14 1 -0.07 0.00 -0.02 -0.01 0.00 -0.04 0.12 0.05 -0.28 15 1 -0.10 -0.02 -0.47 -0.12 0.03 -0.44 0.10 -0.03 0.15 16 1 -0.18 0.03 -0.46 -0.13 0.02 -0.51 0.00 0.00 -0.31 16 17 18 AG AU AG Frequencies -- 1048.8434 1050.6277 1059.8371 Red. masses -- 2.5124 1.1048 1.4626 Frc consts -- 1.6284 0.7185 0.9680 IR Inten -- 0.0000 18.7834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.02 2 1 0.04 0.00 -0.26 -0.02 0.01 -0.30 0.10 -0.02 0.19 3 1 -0.06 0.12 0.26 0.05 0.02 0.28 -0.07 0.03 -0.21 4 6 -0.02 -0.01 0.00 0.02 0.01 0.06 -0.02 0.02 -0.10 5 1 -0.06 -0.01 -0.25 -0.08 0.03 -0.55 0.22 -0.01 0.55 6 6 0.17 -0.06 0.18 -0.01 0.00 0.00 0.00 -0.01 0.09 7 1 0.33 -0.04 0.12 0.06 0.01 0.03 0.07 0.00 -0.07 8 1 0.18 -0.12 0.19 -0.10 -0.04 -0.01 -0.05 -0.13 0.10 9 6 -0.17 0.06 -0.18 -0.01 0.00 0.00 0.00 0.01 -0.09 10 1 -0.33 0.04 -0.12 0.06 0.01 0.03 -0.07 0.00 0.07 11 1 -0.18 0.12 -0.19 -0.10 -0.04 -0.01 0.05 0.13 -0.10 12 6 0.02 0.01 0.00 0.02 0.01 0.06 0.02 -0.02 0.10 13 6 0.04 0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 14 1 0.06 0.01 0.25 -0.08 0.03 -0.55 -0.22 0.01 -0.55 15 1 0.06 -0.12 -0.26 0.05 0.02 0.28 0.07 -0.03 0.21 16 1 -0.04 0.00 0.26 -0.02 0.01 -0.30 -0.10 0.02 -0.19 19 20 21 AU AG AU Frequencies -- 1091.4552 1224.2426 1267.3697 Red. masses -- 1.3246 2.1021 1.4123 Frc consts -- 0.9297 1.8562 1.3366 IR Inten -- 9.6603 0.0000 1.1729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 2 1 0.30 -0.04 -0.03 0.28 -0.03 -0.07 0.14 -0.02 -0.02 3 1 -0.14 0.19 0.01 -0.19 0.22 0.06 -0.13 0.14 0.01 4 6 0.02 0.07 -0.03 0.06 0.13 -0.01 0.05 0.08 0.02 5 1 0.38 0.07 0.05 0.28 0.13 -0.07 0.08 0.08 -0.07 6 6 -0.06 -0.03 0.02 -0.02 -0.15 -0.02 -0.03 -0.06 -0.03 7 1 0.29 0.00 0.12 -0.22 -0.16 0.25 -0.39 -0.10 0.03 8 1 -0.29 -0.06 -0.05 -0.06 0.16 -0.11 0.47 0.12 0.08 9 6 -0.06 -0.03 0.02 0.02 0.15 0.02 -0.03 -0.06 -0.03 10 1 0.29 0.00 0.12 0.22 0.16 -0.25 -0.39 -0.10 0.03 11 1 -0.29 -0.06 -0.05 0.06 -0.16 0.11 0.47 0.12 0.08 12 6 0.02 0.07 -0.03 -0.06 -0.13 0.01 0.05 0.08 0.02 13 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 14 1 0.38 0.07 0.05 -0.28 -0.13 0.07 0.08 0.08 -0.07 15 1 -0.14 0.19 0.01 0.19 -0.22 -0.06 -0.13 0.14 0.01 16 1 0.30 -0.04 -0.03 -0.28 0.03 0.07 0.14 -0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1323.6388 1336.1042 1362.8505 Red. masses -- 1.2771 1.1019 1.2518 Frc consts -- 1.3183 1.1590 1.3699 IR Inten -- 1.1230 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 0.02 0.00 -0.02 0.07 0.01 2 1 -0.07 0.02 0.05 -0.07 0.02 0.02 -0.28 0.06 0.08 3 1 0.05 -0.07 -0.06 -0.05 0.06 0.01 0.01 0.01 0.00 4 6 -0.02 -0.04 0.03 0.02 0.00 0.01 -0.01 -0.06 0.00 5 1 0.16 -0.03 -0.06 0.14 0.01 -0.06 0.58 -0.07 -0.16 6 6 -0.08 0.01 -0.04 -0.03 0.03 0.04 0.01 -0.03 -0.01 7 1 0.47 0.06 0.13 -0.39 -0.01 -0.18 0.07 -0.02 0.08 8 1 0.43 0.03 0.11 0.48 -0.04 0.22 -0.11 0.02 -0.07 9 6 -0.08 0.01 -0.04 0.03 -0.03 -0.04 -0.01 0.03 0.01 10 1 0.47 0.06 0.13 0.39 0.01 0.18 -0.07 0.02 -0.08 11 1 0.43 0.03 0.11 -0.48 0.04 -0.22 0.11 -0.02 0.07 12 6 -0.02 -0.04 0.03 -0.02 0.00 -0.01 0.01 0.06 0.00 13 6 0.01 0.03 0.00 0.02 -0.02 0.00 0.02 -0.07 -0.01 14 1 0.16 -0.03 -0.06 -0.14 -0.01 0.06 -0.58 0.07 0.16 15 1 0.05 -0.07 -0.06 0.05 -0.06 -0.01 -0.01 -0.01 0.00 16 1 -0.07 0.02 0.05 0.07 -0.02 -0.02 0.28 -0.06 -0.08 25 26 27 AU AG AG Frequencies -- 1366.1324 1394.3423 1496.6105 Red. masses -- 1.2161 1.3471 1.1693 Frc consts -- 1.3372 1.5431 1.5431 IR Inten -- 1.6634 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.01 0.00 0.00 -0.02 0.02 0.01 2 1 -0.29 0.06 0.08 0.07 0.00 0.01 0.41 0.03 -0.11 3 1 -0.03 0.05 0.02 0.05 -0.07 -0.04 0.23 -0.42 -0.08 4 6 0.00 -0.05 -0.01 -0.01 0.00 0.01 -0.07 0.01 0.02 5 1 0.57 -0.06 -0.15 0.05 0.00 0.00 0.17 0.02 -0.05 6 6 0.02 -0.02 0.01 -0.12 -0.03 -0.02 0.02 -0.01 0.01 7 1 -0.19 -0.05 -0.02 0.48 0.02 0.24 -0.06 0.00 -0.15 8 1 -0.06 -0.01 -0.03 0.39 -0.02 0.14 0.03 0.15 -0.03 9 6 0.02 -0.02 0.01 0.12 0.03 0.02 -0.02 0.01 -0.01 10 1 -0.19 -0.05 -0.02 -0.48 -0.02 -0.24 0.06 0.00 0.15 11 1 -0.06 -0.01 -0.03 -0.39 0.02 -0.14 -0.03 -0.15 0.03 12 6 0.00 -0.05 -0.01 0.01 0.00 -0.01 0.07 -0.01 -0.02 13 6 -0.03 0.07 0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 14 1 0.57 -0.06 -0.15 -0.05 0.00 0.00 -0.17 -0.02 0.05 15 1 -0.03 0.05 0.02 -0.05 0.07 0.04 -0.23 0.42 0.08 16 1 -0.29 0.06 0.08 -0.07 0.00 -0.01 -0.41 -0.03 0.11 28 29 30 AU AG AU Frequencies -- 1500.0682 1528.3622 1541.5650 Red. masses -- 1.1762 1.1017 1.1019 Frc consts -- 1.5593 1.5162 1.5428 IR Inten -- 2.5707 0.0000 8.7579 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 -0.42 -0.03 0.11 0.10 0.01 -0.02 0.06 0.01 -0.01 3 1 -0.23 0.43 0.08 0.05 -0.10 -0.02 0.03 -0.06 -0.02 4 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.19 -0.01 0.05 0.03 0.00 0.01 0.01 0.00 0.02 6 6 -0.03 0.01 0.00 0.03 0.04 -0.04 0.02 0.04 -0.05 7 1 0.08 0.01 0.08 -0.20 -0.01 0.44 -0.15 0.00 0.47 8 1 -0.01 -0.09 0.03 -0.02 -0.47 0.10 0.01 -0.48 0.10 9 6 -0.03 0.01 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.05 10 1 0.08 0.01 0.08 0.20 0.01 -0.44 -0.15 0.00 0.47 11 1 -0.01 -0.09 0.03 0.02 0.47 -0.10 0.01 -0.48 0.10 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.19 -0.01 0.05 -0.03 0.00 -0.01 0.01 0.00 0.02 15 1 -0.23 0.43 0.08 -0.05 0.10 0.02 0.03 -0.06 -0.02 16 1 -0.42 -0.03 0.11 -0.10 -0.01 0.02 0.06 0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1743.4583 1746.9286 3022.1408 Red. masses -- 4.6231 4.6960 1.0602 Frc consts -- 8.2796 8.4436 5.7051 IR Inten -- 0.0000 19.3265 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.07 -0.23 0.12 0.07 0.00 0.00 0.00 2 1 -0.30 -0.19 0.07 0.29 0.19 -0.07 0.00 0.01 0.00 3 1 0.03 0.32 0.00 -0.04 -0.31 0.00 0.00 0.00 0.00 4 6 -0.27 0.10 0.08 0.28 -0.10 -0.08 0.00 0.00 0.00 5 1 0.24 0.14 -0.06 -0.25 -0.14 0.06 0.00 -0.02 0.00 6 6 0.03 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 7 1 -0.10 -0.01 0.02 0.12 0.02 0.00 0.04 -0.33 -0.02 8 1 0.11 0.04 0.01 -0.08 -0.04 0.01 -0.18 0.16 0.57 9 6 -0.03 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 10 1 0.10 0.01 -0.02 0.12 0.02 0.00 -0.04 0.33 0.02 11 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 0.18 -0.16 -0.57 12 6 0.27 -0.10 -0.08 0.28 -0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 0.12 0.07 -0.23 0.12 0.07 0.00 0.00 0.00 14 1 -0.24 -0.14 0.06 -0.25 -0.14 0.06 0.00 0.02 0.00 15 1 -0.03 -0.32 0.00 -0.04 -0.31 0.00 0.00 0.00 0.00 16 1 0.30 0.19 -0.07 0.29 0.19 -0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3032.5109 3062.3729 3085.0678 Red. masses -- 1.0600 1.0961 1.1010 Frc consts -- 5.7433 6.0564 6.1741 IR Inten -- 59.6339 0.0000 34.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.15 -0.01 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.05 -0.03 7 1 0.04 -0.39 -0.02 0.06 -0.62 -0.01 -0.06 0.57 0.01 8 1 -0.17 0.16 0.54 0.10 -0.07 -0.30 -0.11 0.08 0.36 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.05 -0.03 10 1 0.04 -0.39 -0.02 -0.06 0.62 0.01 -0.06 0.57 0.01 11 1 -0.17 0.16 0.54 -0.10 0.07 0.30 -0.11 0.08 0.36 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.15 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.8211 3136.3563 3151.9378 Red. masses -- 1.0795 1.0792 1.0729 Frc consts -- 6.2501 6.2546 6.2801 IR Inten -- 0.0000 63.4657 13.0337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.03 0.01 2 1 0.00 0.15 0.01 0.00 0.16 0.01 0.01 -0.53 -0.03 3 1 -0.19 -0.12 0.05 -0.20 -0.12 0.05 0.32 0.19 -0.08 4 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 -0.02 0.00 5 1 0.01 0.64 0.03 0.01 0.63 0.03 0.00 0.26 0.01 6 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.05 0.00 -0.01 0.12 0.00 0.00 0.03 0.00 8 1 -0.01 0.01 0.04 -0.02 0.01 0.06 -0.01 0.00 0.02 9 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.05 0.00 -0.01 0.12 0.00 0.00 0.03 0.00 11 1 0.01 -0.01 -0.04 -0.02 0.01 0.06 -0.01 0.00 0.02 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.01 -0.02 0.00 13 6 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.03 0.01 14 1 -0.01 -0.64 -0.03 0.01 0.63 0.03 0.00 0.26 0.01 15 1 0.19 0.12 -0.05 -0.20 -0.12 0.05 0.32 0.19 -0.08 16 1 0.00 -0.15 -0.01 0.00 0.16 0.01 0.01 -0.53 -0.03 40 41 42 AG AG AU Frequencies -- 3152.1267 3235.6805 3235.7374 Red. masses -- 1.0726 1.1140 1.1140 Frc consts -- 6.2789 6.8719 6.8722 IR Inten -- 0.0000 0.0000 58.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 1 -0.01 0.54 0.03 -0.02 0.43 0.03 0.02 -0.43 -0.03 3 1 -0.32 -0.20 0.08 0.47 0.26 -0.11 -0.47 -0.26 0.11 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.25 -0.01 0.00 0.09 0.00 0.00 -0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.00 11 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 14 1 0.00 0.25 0.01 0.00 -0.09 0.00 0.00 -0.09 0.00 15 1 0.32 0.20 -0.08 -0.47 -0.26 0.11 -0.47 -0.26 0.11 16 1 0.01 -0.54 -0.03 0.02 -0.43 -0.03 0.02 -0.43 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.904571351.949251372.93043 X 0.99998 -0.00352 -0.00545 Y 0.00346 0.99992 -0.01178 Z 0.00549 0.01176 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78098 0.06407 0.06309 Rotational constants (GHZ): 16.27292 1.33492 1.31452 Zero-point vibrational energy 376690.5 (Joules/Mol) 90.03119 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.90 90.89 137.47 325.33 514.17 (Kelvin) 577.38 678.47 918.07 983.95 1160.55 1373.52 1384.52 1408.72 1411.75 1469.76 1509.05 1511.62 1524.87 1570.36 1761.41 1823.46 1904.42 1922.35 1960.84 1965.56 2006.14 2153.29 2158.26 2198.97 2217.97 2508.44 2513.44 4348.18 4363.10 4406.07 4438.72 4510.30 4512.51 4534.93 4535.20 4655.42 4655.50 Zero-point correction= 0.143474 (Hartree/Particle) Thermal correction to Energy= 0.150966 Thermal correction to Enthalpy= 0.151911 Thermal correction to Gibbs Free Energy= 0.108999 Sum of electronic and zero-point Energies= -234.416131 Sum of electronic and thermal Energies= -234.408638 Sum of electronic and thermal Enthalpies= -234.407694 Sum of electronic and thermal Free Energies= -234.450605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.733 25.041 90.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.955 19.080 24.362 Vibration 1 0.593 1.987 9.783 Vibration 2 0.597 1.972 4.356 Vibration 3 0.603 1.952 3.543 Vibration 4 0.650 1.801 1.910 Vibration 5 0.733 1.560 1.134 Vibration 6 0.767 1.467 0.958 Vibration 7 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.730911D-50 -50.136135 -115.442718 Total V=0 0.719620D+16 15.857104 36.512330 Vib (Bot) 0.153972D-62 -62.812558 -144.631260 Vib (Bot) 1 0.505383D+02 1.703621 3.922732 Vib (Bot) 2 0.326775D+01 0.514249 1.184102 Vib (Bot) 3 0.214976D+01 0.332390 0.765356 Vib (Bot) 4 0.872526D+00 -0.059222 -0.136363 Vib (Bot) 5 0.513785D+00 -0.289219 -0.665951 Vib (Bot) 6 0.443723D+00 -0.352888 -0.812554 Vib (Bot) 7 0.357226D+00 -0.447057 -1.029388 Vib (V=0) 0.151593D+04 3.180681 7.323788 Vib (V=0) 1 0.510408D+02 1.707917 3.932625 Vib (V=0) 2 0.380578D+01 0.580444 1.336521 Vib (V=0) 3 0.270714D+01 0.432511 0.995893 Vib (V=0) 4 0.150564D+01 0.177720 0.409215 Vib (V=0) 5 0.121692D+01 0.085262 0.196323 Vib (V=0) 6 0.116850D+01 0.067628 0.155720 Vib (V=0) 7 0.111450D+01 0.047080 0.108406 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 -0.004941048 0.002774537 0.001339666 2 1 -0.000394157 -0.000454090 0.000090297 3 1 0.000284900 0.000728410 -0.000023745 4 6 0.002539645 -0.003706189 -0.000753409 5 1 0.000513387 -0.000000232 -0.000169064 6 6 -0.001061157 0.000722392 -0.002030725 7 1 0.000169921 0.000472744 0.000080941 8 1 0.000314553 0.000014856 -0.000425507 9 6 0.001061157 -0.000722392 0.002030725 10 1 -0.000169921 -0.000472744 -0.000080941 11 1 -0.000314553 -0.000014856 0.000425507 12 6 -0.002539645 0.003706189 0.000753409 13 6 0.004941048 -0.002774537 -0.001339666 14 1 -0.000513387 0.000000232 0.000169064 15 1 -0.000284900 -0.000728410 0.000023745 16 1 0.000394157 0.000454090 -0.000090297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941048 RMS 0.001610448 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 --- 0.00000 0.00041 0.00085 0.00375 0.01188 Eigenvalues --- 0.01300 0.01505 0.02950 0.03079 0.03598 Eigenvalues --- 0.04788 0.05060 0.06302 0.06433 0.06943 Eigenvalues --- 0.07861 0.08510 0.09172 0.09195 0.12050 Eigenvalues --- 0.13606 0.14670 0.15846 0.17942 0.17973 Eigenvalues --- 0.21131 0.22377 0.24570 0.31307 0.43441 Eigenvalues --- 0.51247 0.58305 0.58528 0.69795 0.74727 Eigenvalues --- 0.81715 0.82468 0.83801 0.94877 0.96519 Eigenvalues --- 1.51523 1.51570 Angle between quadratic step and forces= 71.50 degrees. ClnCor: largest displacement from symmetrization is 1.29D-10 for atom 16. 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 0.000004 0.000041 0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66717 -0.00494 0.00000 -0.01816 -0.01816 -5.68533 Y1 0.38429 0.00277 0.00000 0.00165 0.00160 0.38589 Z1 0.28401 0.00134 0.00000 -0.00127 -0.00103 0.28298 X2 -5.73795 -0.00039 0.00000 -0.02128 -0.02128 -5.75923 Y2 2.43704 -0.00045 0.00000 0.00048 0.00043 2.43748 Z2 0.39529 0.00009 0.00000 -0.00620 -0.00597 0.38933 X3 -7.41214 0.00028 0.00000 -0.01869 -0.01865 -7.43079 Y3 -0.61597 0.00073 0.00000 0.00682 0.00677 -0.60920 Z3 0.69981 -0.00002 0.00000 0.00083 0.00113 0.70094 X4 -3.55154 0.00254 0.00000 -0.00931 -0.00932 -3.56086 Y4 -0.83385 -0.00371 0.00000 -0.00317 -0.00320 -0.83704 Z4 -0.34082 -0.00075 0.00000 0.00261 0.00275 -0.33806 X5 -3.57229 0.00051 0.00000 0.00009 0.00009 -3.57220 Y5 -2.89536 0.00000 0.00000 -0.00298 -0.00301 -2.89836 Z5 -0.42497 -0.00017 0.00000 0.00464 0.00478 -0.42019 X6 -1.05855 -0.00106 0.00000 -0.00646 -0.00650 -1.06505 Y6 0.39986 0.00072 0.00000 0.00272 0.00271 0.40257 Z6 -0.92684 -0.00203 0.00000 -0.00153 -0.00148 -0.92832 X7 -1.27269 0.00017 0.00000 -0.00357 -0.00362 -1.27631 Y7 2.46331 0.00047 0.00000 0.00396 0.00395 2.46726 Z7 -0.89134 0.00008 0.00000 0.00666 0.00671 -0.88463 X8 -0.45963 0.00031 0.00000 -0.00465 -0.00477 -0.46440 Y8 -0.10398 0.00001 0.00000 0.00724 0.00723 -0.09675 Z8 -2.85196 -0.00043 0.00000 -0.00329 -0.00327 -2.85523 X9 1.05855 0.00106 0.00000 0.00646 0.00650 1.06505 Y9 -0.39986 -0.00072 0.00000 -0.00272 -0.00271 -0.40257 Z9 0.92684 0.00203 0.00000 0.00153 0.00148 0.92832 X10 1.27269 -0.00017 0.00000 0.00357 0.00362 1.27631 Y10 -2.46331 -0.00047 0.00000 -0.00396 -0.00395 -2.46726 Z10 0.89134 -0.00008 0.00000 -0.00666 -0.00671 0.88463 X11 0.45963 -0.00031 0.00000 0.00465 0.00477 0.46440 Y11 0.10398 -0.00001 0.00000 -0.00724 -0.00723 0.09675 Z11 2.85196 0.00043 0.00000 0.00329 0.00327 2.85523 X12 3.55154 -0.00254 0.00000 0.00931 0.00932 3.56086 Y12 0.83385 0.00371 0.00000 0.00317 0.00320 0.83704 Z12 0.34082 0.00075 0.00000 -0.00261 -0.00275 0.33806 X13 5.66717 0.00494 0.00000 0.01816 0.01816 5.68533 Y13 -0.38429 -0.00277 0.00000 -0.00165 -0.00160 -0.38589 Z13 -0.28401 -0.00134 0.00000 0.00127 0.00103 -0.28298 X14 3.57229 -0.00051 0.00000 -0.00009 -0.00009 3.57220 Y14 2.89536 0.00000 0.00000 0.00298 0.00301 2.89836 Z14 0.42497 0.00017 0.00000 -0.00464 -0.00478 0.42019 X15 7.41214 -0.00028 0.00000 0.01869 0.01865 7.43079 Y15 0.61597 -0.00073 0.00000 -0.00682 -0.00677 0.60920 Z15 -0.69981 0.00002 0.00000 -0.00083 -0.00113 -0.70094 X16 5.73795 0.00039 0.00000 0.02128 0.02128 5.75923 Y16 -2.43704 0.00045 0.00000 -0.00048 -0.00043 -2.43748 Z16 -0.39529 -0.00009 0.00000 0.00620 0.00597 -0.38933 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.021285 0.001800 NO RMS Displacement 0.008075 0.001200 NO Predicted change in Energy=-9.900942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G|C6H10|MYH11|05-Nov-20 14|0||# freq b3lyp/6-31g geom=connectivity||freq_anti_2_631g||0,1|C,-2 .99893777,0.20335615,0.15029344|H,-3.03639015,1.28962692,0.20917995|H, -3.92233573,-0.32595739,0.37032103|C,-1.87939481,-0.44125356,-0.180352 3|H,-1.89037262,-1.53215718,-0.22488454|C,-0.5601583,0.21159488,-0.490 46311|H,-0.67347844,1.30352982,-0.47167787|H,-0.24322802,-0.05502564,- 1.5091922|C,0.5601583,-0.21159488,0.49046311|H,0.67347844,-1.30352982, 0.47167787|H,0.24322802,0.05502564,1.5091922|C,1.87939481,0.44125356,0 .1803523|C,2.99893777,-0.20335615,-0.15029344|H,1.89037262,1.53215718, 0.22488454|H,3.92233573,0.32595739,-0.37032103|H,3.03639015,-1.2896269 2,-0.20917995||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5596043|RMS D=2.260e-009|RMSF=1.610e-003|ZeroPoint=0.1434738|Thermal=0.1509664|Dip ole=0.,0.,0.|DipoleDeriv=-0.1457125,0.0666344,-0.0732605,0.040195,0.10 92528,-0.0059627,-0.0531185,0.0055152,-0.3225692,0.0590826,-0.0308626, 0.0244691,0.0086335,-0.1230111,-0.0126563,0.0221146,-0.0047406,0.13974 61,-0.0950652,-0.0609384,0.0562832,-0.0807758,0.0072081,0.014702,0.077 5141,0.0078195,0.1449086,0.1926839,-0.0121423,-0.1005994,0.157356,0.15 08998,0.0162896,-0.1852676,0.0164697,-0.1504991,0.0160366,0.0143469,0. 0270523,-0.0323488,-0.1477618,-0.0080883,0.0448384,-0.0055852,0.110825 6,-0.0265733,-0.0131832,0.0077098,-0.0683153,0.1130087,0.0191061,0.054 3444,0.0253142,0.1671748,0.0184077,0.0222165,-0.0138758,-0.0064141,-0. 1615216,0.0276163,-0.0089716,-0.0149262,0.0462106,-0.0188598,0.0139287 ,0.0722213,-0.0183305,0.0519252,-0.0510067,0.0485462,-0.0298665,-0.135 7974,-0.0265734,-0.0131832,0.0077098,-0.0683153,0.1130087,0.0191061,0. 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 19:42:55 2014.