Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 26-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\freq_antiDFT.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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_antiDFT ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87945 -0.44096 0.18047 H 1.89035 -1.53184 0.22551 C 2.99922 0.20318 -0.15032 H 3.03713 1.28939 -0.20998 H 3.92237 -0.32666 -0.37006 C 0.56025 0.21198 0.4903 H 0.67316 1.30396 0.47096 H 0.24365 -0.05411 1.50928 C -0.56025 -0.21198 -0.4903 H -0.67316 -1.30396 -0.47096 H -0.24365 0.05411 -1.50928 C -1.87945 0.44096 -0.18047 H -1.89035 1.53184 -0.22551 C -2.99922 -0.20318 0.15032 H -3.03713 -1.28939 0.20998 H -3.92237 0.32666 0.37006 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 1.879446 -0.440956 0.180472 2 1 0 1.890348 -1.531842 0.225513 3 6 0 2.999219 0.203181 -0.150321 4 1 0 3.037134 1.289390 -0.209978 5 1 0 3.922369 -0.326660 -0.370061 6 6 0 0.560251 0.211979 0.490296 7 1 0 0.673159 1.303958 0.470960 8 1 0 0.243651 -0.054105 1.509282 9 6 0 -0.560251 -0.211979 -0.490296 10 1 0 -0.673159 -1.303958 -0.470960 11 1 0 -0.243651 0.054105 -1.509282 12 6 0 -1.879446 0.440956 -0.180472 13 1 0 -1.890348 1.531842 -0.225513 14 6 0 -2.999219 -0.203181 0.150321 15 1 0 -3.037134 -1.289390 0.209978 16 1 0 -3.922369 0.326660 0.370061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.333503 2.093120 0.000000 4 H 2.118204 3.076381 1.088506 0.000000 5 H 2.118888 2.436449 1.086841 1.849563 0.000000 6 C 1.504191 2.209113 2.521712 2.790366 3.512006 7 H 2.141084 3.095732 2.647311 2.460136 3.731434 8 H 2.142712 2.558003 3.227017 3.544627 4.139950 9 C 2.540567 2.873997 3.599690 3.908179 4.485699 10 H 2.772170 2.666191 3.982541 4.534295 4.699380 11 H 2.758241 3.174696 3.519261 3.738671 4.335727 12 C 3.877798 4.274120 4.884549 4.989335 5.855445 13 H 4.274120 4.887049 5.067431 4.933467 6.104310 14 C 4.884549 5.067431 6.019699 6.228574 6.942221 15 H 4.989335 4.933467 6.228574 6.612351 7.049679 16 H 5.855445 6.104310 6.942221 7.049679 7.906613 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099713 1.762647 0.000000 9 C 1.548169 2.177930 2.160901 0.000000 10 H 2.177930 3.082371 2.514762 1.097971 0.000000 11 H 2.160901 2.514762 3.059559 1.099713 1.762647 12 C 2.540567 2.772170 2.758241 1.504191 2.141084 13 H 2.873997 2.666191 3.174696 2.209113 3.095732 14 C 3.599690 3.982541 3.519261 2.521712 2.647311 15 H 3.908179 4.534295 3.738671 2.790366 2.460136 16 H 4.485699 4.699380 4.335727 3.512006 3.731434 11 12 13 14 15 11 H 0.000000 12 C 2.142712 0.000000 13 H 2.558003 1.091869 0.000000 14 C 3.227017 1.333503 2.093120 0.000000 15 H 3.544627 2.118204 3.076381 1.088506 0.000000 16 H 4.139950 2.118888 2.436449 1.086841 1.849563 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 1.879446 -0.440956 0.180472 2 1 0 1.890348 -1.531842 0.225513 3 6 0 2.999219 0.203181 -0.150321 4 1 0 3.037134 1.289390 -0.209978 5 1 0 3.922369 -0.326660 -0.370061 6 6 0 0.560251 0.211979 0.490296 7 1 0 0.673159 1.303958 0.470960 8 1 0 0.243651 -0.054105 1.509282 9 6 0 -0.560251 -0.211979 -0.490296 10 1 0 -0.673159 -1.303958 -0.470960 11 1 0 -0.243651 0.054105 -1.509282 12 6 0 -1.879446 0.440956 -0.180472 13 1 0 -1.890348 1.531842 -0.225513 14 6 0 -2.999219 -0.203181 0.150321 15 1 0 -3.037134 -1.289390 0.209978 16 1 0 -3.922369 0.326660 0.370061 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2765511 1.3347277 1.3143390 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4840391159 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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611711663 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.18D-05 7.73D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.90D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.76D-11 1.04D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.18D-14 5.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40100 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53180 0.54843 0.58046 0.60564 0.60756 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76287 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95923 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17505 1.18906 1.30465 1.30965 1.33679 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60920 1.62167 Alpha virt. eigenvalues -- 1.67722 1.71129 1.75442 1.85539 1.90203 Alpha virt. eigenvalues -- 1.91172 1.94112 1.98930 1.99922 2.01707 Alpha virt. eigenvalues -- 2.08910 2.13624 2.20153 2.23354 2.25377 Alpha virt. eigenvalues -- 2.34892 2.35733 2.41827 2.46363 2.51933 Alpha virt. eigenvalues -- 2.59873 2.61722 2.78457 2.78808 2.85137 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32159 Alpha virt. eigenvalues -- 4.39386 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770344 0.367102 0.685005 -0.035268 -0.024693 0.388349 2 H 0.367102 0.610169 -0.047491 0.006120 -0.008206 -0.056902 3 C 0.685005 -0.047491 5.007044 0.368720 0.365374 -0.032354 4 H -0.035268 0.006120 0.368720 0.574892 -0.043779 -0.012403 5 H -0.024693 -0.008206 0.365374 -0.043779 0.568448 0.004904 6 C 0.388349 -0.056902 -0.032354 -0.012403 0.004904 5.054559 7 H -0.037929 0.005400 -0.006769 0.007084 0.000054 0.367800 8 H -0.032396 -0.001958 0.000820 0.000154 -0.000207 0.363113 9 C -0.041031 -0.002107 -0.001594 0.000191 -0.000103 0.351916 10 H -0.002062 0.004042 0.000082 0.000020 0.000005 -0.038444 11 H 0.000499 -0.000168 0.001651 0.000066 -0.000051 -0.043984 12 C 0.003960 0.000030 -0.000045 -0.000008 0.000002 -0.041031 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002107 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001594 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.037929 -0.032396 -0.041031 -0.002062 0.000499 0.003960 2 H 0.005400 -0.001958 -0.002107 0.004042 -0.000168 0.000030 3 C -0.006769 0.000820 -0.001594 0.000082 0.001651 -0.000045 4 H 0.007084 0.000154 0.000191 0.000020 0.000066 -0.000008 5 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 6 C 0.367800 0.363113 0.351916 -0.038444 -0.043984 -0.041031 7 H 0.597681 -0.035502 -0.038444 0.005349 -0.004589 -0.002062 8 H -0.035502 0.596248 -0.043984 -0.004589 0.006297 0.000499 9 C -0.038444 -0.043984 5.054559 0.367800 0.363113 0.388349 10 H 0.005349 -0.004589 0.367800 0.597681 -0.035502 -0.037929 11 H -0.004589 0.006297 0.363113 -0.035502 0.596248 -0.032396 12 C -0.002062 0.000499 0.388349 -0.037929 -0.032396 4.770344 13 H 0.004042 -0.000168 -0.056902 0.005400 -0.001958 0.367102 14 C 0.000082 0.001651 -0.032354 -0.006769 0.000820 0.685005 15 H 0.000020 0.000066 -0.012403 0.007084 0.000154 -0.035268 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024693 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002107 -0.001594 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056902 -0.032354 -0.012403 0.004904 10 H 0.005400 -0.006769 0.007084 0.000054 11 H -0.001958 0.000820 0.000154 -0.000207 12 C 0.367102 0.685005 -0.035268 -0.024693 13 H 0.610169 -0.047491 0.006120 -0.008206 14 C -0.047491 5.007044 0.368720 0.365374 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008206 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.041860 2 H 0.123963 3 C -0.340442 4 H 0.134211 5 H 0.138251 6 C -0.301909 7 H 0.137778 8 H 0.150008 9 C -0.301909 10 H 0.137778 11 H 0.150008 12 C -0.041860 13 H 0.123963 14 C -0.340442 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082103 3 C -0.067980 6 C -0.014123 9 C -0.014123 12 C 0.082103 14 C -0.067980 APT charges: 1 1 C 0.069897 2 H -0.013635 3 C -0.106857 4 H 0.017966 5 H 0.013840 6 C 0.103735 7 H -0.041182 8 H -0.043764 9 C 0.103735 10 H -0.041182 11 H -0.043764 12 C 0.069897 13 H -0.013635 14 C -0.106857 15 H 0.017966 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056262 3 C -0.075050 6 C 0.018789 9 C 0.018789 12 C 0.056262 14 C -0.075050 Electronic spatial extent (au): = 926.2909 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= -38.3826 YY= -35.8016 ZZ= -40.5338 XY= -0.1567 XZ= -1.1421 YZ= -0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1433 YY= 2.4377 ZZ= -2.2945 XY= -0.1567 XZ= -1.1421 YZ= -0.4381 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= -1038.5595 YYYY= -100.4429 ZZZZ= -83.7656 XXXY= -8.2856 XXXZ= -27.3066 YYYX= 1.2012 YYYZ= -0.9498 ZZZX= 0.3422 ZZZY= -0.9026 XXYY= -187.1061 XXZZ= -215.9137 YYZZ= -33.4070 XXYZ= -0.2023 YYXZ= -0.4439 ZZXY= -0.0973 N-N= 2.114840391159D+02 E-N=-9.649346357661D+02 KE= 2.322230642096D+02 Symmetry AG KE= 1.176805772048D+02 Symmetry AU KE= 1.145424870048D+02 Exact polarizability: 93.187 7.740 58.614 -10.104 -2.601 38.074 Approx polarizability: 117.309 18.329 87.029 -17.269 -6.645 54.748 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 --- -0.0003 0.0002 0.0008 1.9998 2.8699 10.2246 Low frequencies --- 73.7562 80.6869 120.9569 Diagonal vibrational polarizability: 1.5863757 0.9514456 3.7865931 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 -- 73.7562 80.6869 120.9566 Red. masses -- 2.7054 2.6836 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0175 0.1199 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 2 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 3 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 4 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 5 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 6 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 8 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 9 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 0.06 0.08 -0.29 11 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 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 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 16 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.5370 348.9014 394.8084 Red. masses -- 1.7676 2.4937 1.9834 Frc consts -- 0.0507 0.1789 0.1821 IR Inten -- 0.1578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 2 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 3 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 4 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 5 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 8 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 11 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.3403 625.9199 669.5662 Red. masses -- 1.9626 1.5559 1.4831 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9000 0.0000 19.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 2 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 3 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 4 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 5 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 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 -0.11 0.06 0.03 0.20 8 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 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 0.11 0.06 0.03 0.20 11 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 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 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.3335 938.4140 938.5756 Red. masses -- 1.2179 2.0380 1.3489 Frc consts -- 0.4459 1.0574 0.7001 IR Inten -- 4.0547 9.5220 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 2 1 0.09 0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 3 6 0.02 0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 4 1 0.10 0.01 -0.05 0.32 0.02 0.13 -0.02 -0.01 -0.46 5 1 0.00 -0.06 0.10 -0.26 -0.34 0.28 -0.21 -0.12 -0.45 6 6 -0.04 -0.05 0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.05 -0.05 -0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.04 8 1 0.16 0.40 0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 9 6 -0.04 -0.05 0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 10 1 -0.05 -0.05 -0.45 0.17 -0.07 -0.04 -0.05 0.03 0.04 11 1 0.16 0.40 0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 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 -0.06 -0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 0.10 0.01 -0.05 0.32 0.02 0.13 0.02 0.01 0.46 16 1 0.00 -0.06 0.10 -0.26 -0.34 0.28 0.21 0.12 0.45 13 14 15 AU AG AG Frequencies -- 940.0664 941.8874 1002.5992 Red. masses -- 1.4059 1.4223 1.8474 Frc consts -- 0.7320 0.7434 1.0941 IR Inten -- 64.1763 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 2 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 3 6 0.00 -0.02 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 4 1 0.04 0.02 0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 5 1 0.21 0.13 0.43 0.21 0.31 -0.19 0.14 0.07 0.15 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 8 1 -0.06 0.02 0.00 0.03 -0.11 0.00 -0.38 0.30 0.09 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 11 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.30 -0.09 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 1 0.21 0.13 0.43 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 17 18 AG AU AG Frequencies -- 1033.6916 1035.9054 1042.7622 Red. masses -- 2.4938 1.0884 1.3216 Frc consts -- 1.5700 0.6881 0.8467 IR Inten -- 0.0000 19.6476 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 2 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 3 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 4 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 5 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 6 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 8 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 11 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 16 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1445 1203.3819 1251.2558 Red. masses -- 1.3459 2.0960 1.4139 Frc consts -- 0.9047 1.7884 1.3043 IR Inten -- 9.5920 0.0000 0.6630 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 2 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 3 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 4 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 5 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 8 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 11 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 22 23 24 AU AG AG Frequencies -- 1289.1897 1323.8317 1339.0461 Red. masses -- 1.2798 1.1071 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4129 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 2 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 3 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 4 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 5 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 6 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 0.01 0.04 -0.02 7 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 0.23 0.02 0.14 8 1 0.45 -0.03 0.12 0.45 0.03 0.19 -0.17 -0.03 -0.10 9 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 -0.01 -0.04 0.02 10 1 0.44 -0.05 0.14 0.36 -0.01 0.16 -0.23 -0.02 -0.14 11 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 0.17 0.03 0.10 12 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 13 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 14 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 15 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 16 1 0.05 0.07 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 25 26 27 AU AG AG Frequencies -- 1343.0283 1383.8479 1473.9213 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5878 1.5111 IR Inten -- 1.3994 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 2 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 3 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 4 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 5 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 8 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 11 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 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 0.06 -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 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 AU AG AU Frequencies -- 1476.4719 1508.9869 1523.5695 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4936 0.0000 5.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 3 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 5 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 7 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 8 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 10 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 11 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 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 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.2208 1734.4576 3021.2523 Red. masses -- 4.4488 4.4991 1.0617 Frc consts -- 7.8559 7.9745 5.7101 IR Inten -- 0.0000 18.1450 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 2 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 3 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 4 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 5 1 0.02 -0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 8 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 11 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 16 1 -0.02 0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.8058 3059.6897 3079.7240 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1618 IR Inten -- 53.5214 0.0000 35.7381 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 0.01 0.00 2 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 8 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 11 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 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 0.01 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 -- 3134.9330 3136.0242 3154.8701 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2784 6.2520 IR Inten -- 0.0000 56.1623 14.7826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 2 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 4 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 5 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 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 0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 16 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 40 41 42 AG AG AU Frequencies -- 3155.1262 3233.2136 3233.2409 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8708 IR Inten -- 0.0000 0.0000 45.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 4 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 5 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 16 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 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 -- 110.879831352.141871373.11694 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01143 Z 0.00549 -0.01141 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78115 0.06406 0.06308 Rotational constants (GHZ): 16.27655 1.33473 1.31434 Zero-point vibrational energy 374125.8 (Joules/Mol) 89.41820 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.12 116.09 174.03 317.30 501.99 (Kelvin) 568.04 665.20 900.56 963.36 1134.23 1350.17 1350.40 1352.54 1355.16 1442.51 1487.25 1490.44 1500.30 1536.82 1731.40 1800.28 1854.85 1904.70 1926.59 1932.32 1991.05 2120.64 2124.31 2171.09 2192.07 2490.84 2495.49 4346.90 4360.65 4402.21 4431.03 4510.46 4512.03 4539.15 4539.52 4651.87 4651.91 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.051 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.964005D-51 -51.015921 -117.468499 Total V=0 0.337285D+15 14.527997 33.451950 Vib (Bot) 0.203069D-63 -63.692356 -146.657069 Vib (Bot) 1 0.279482D+01 0.446353 1.027766 Vib (Bot) 2 0.255211D+01 0.406899 0.936919 Vib (Bot) 3 0.168914D+01 0.227665 0.524217 Vib (Bot) 4 0.896717D+00 -0.047345 -0.109015 Vib (Bot) 5 0.529178D+00 -0.276398 -0.636430 Vib (Bot) 6 0.453159D+00 -0.343749 -0.791512 Vib (Bot) 7 0.367172D+00 -0.435130 -1.001925 Vib (V=0) 0.710497D+02 1.851562 4.263380 Vib (V=0) 1 0.333919D+01 0.523641 1.205728 Vib (V=0) 2 0.310062D+01 0.491449 1.131603 Vib (V=0) 3 0.226158D+01 0.354413 0.816066 Vib (V=0) 4 0.152669D+01 0.183752 0.423105 Vib (V=0) 5 0.122803D+01 0.089209 0.205412 Vib (V=0) 6 0.117480D+01 0.069963 0.161097 Vib (V=0) 7 0.112033D+01 0.049348 0.113628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162419D+06 5.210638 11.997936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019066 0.000001421 -0.000029895 2 1 -0.000006878 -0.000001969 0.000009441 3 6 -0.000013183 -0.000014894 -0.000009097 4 1 0.000001934 0.000005189 0.000006125 5 1 0.000008726 0.000006623 0.000005100 6 6 -0.000015560 0.000015618 0.000031889 7 1 0.000003387 -0.000005748 -0.000005333 8 1 -0.000006213 0.000000364 -0.000003347 9 6 0.000015560 -0.000015618 -0.000031889 10 1 -0.000003387 0.000005748 0.000005333 11 1 0.000006213 -0.000000364 0.000003347 12 6 -0.000019066 -0.000001421 0.000029895 13 1 0.000006878 0.000001969 -0.000009441 14 6 0.000013183 0.000014894 0.000009097 15 1 -0.000001934 -0.000005189 -0.000006125 16 1 -0.000008726 -0.000006623 -0.000005100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031889 RMS 0.000012446 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06193 0.06665 Eigenvalues --- 0.07627 0.08234 0.08785 0.08862 0.11713 Eigenvalues --- 0.13028 0.14216 0.15232 0.17125 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43230 Eigenvalues --- 0.50999 0.58305 0.58574 0.69750 0.74474 Eigenvalues --- 0.81591 0.82328 0.84096 0.95159 0.96737 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 65.33 degrees. ClnCor: largest displacement from symmetrization is 1.57D-11 for atom 15. 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 -0.000002 0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.55164 0.00002 0.00000 -0.00001 -0.00001 3.55163 Y1 -0.83329 0.00000 0.00000 -0.00006 -0.00007 -0.83336 Z1 0.34104 -0.00003 0.00000 -0.00019 -0.00022 0.34082 X2 3.57224 -0.00001 0.00000 -0.00015 -0.00016 3.57208 Y2 -2.89476 0.00000 0.00000 -0.00006 -0.00007 -2.89483 Z2 0.42616 0.00001 0.00000 -0.00001 -0.00004 0.42612 X3 5.66770 -0.00001 0.00000 -0.00001 -0.00001 5.66769 Y3 0.38396 -0.00001 0.00000 -0.00003 -0.00005 0.38391 Z3 -0.28407 -0.00001 0.00000 -0.00006 -0.00011 -0.28418 X4 5.73935 0.00000 0.00000 -0.00005 -0.00005 5.73930 Y4 2.43659 0.00001 0.00000 0.00000 -0.00001 2.43658 Z4 -0.39680 0.00001 0.00000 0.00027 0.00022 -0.39658 X5 7.41220 0.00001 0.00000 0.00019 0.00018 7.41238 Y5 -0.61730 0.00001 0.00000 0.00019 0.00017 -0.61713 Z5 -0.69931 0.00001 0.00000 0.00016 0.00009 -0.69923 X6 1.05872 -0.00002 0.00000 0.00001 0.00002 1.05874 Y6 0.40058 0.00002 0.00000 0.00004 0.00004 0.40062 Z6 0.92653 0.00003 0.00000 -0.00001 -0.00002 0.92650 X7 1.27209 0.00000 0.00000 0.00011 0.00012 1.27221 Y7 2.46412 -0.00001 0.00000 0.00001 0.00001 2.46413 Z7 0.88999 -0.00001 0.00000 -0.00023 -0.00024 0.88974 X8 0.46043 -0.00001 0.00000 -0.00001 0.00002 0.46045 Y8 -0.10224 0.00000 0.00000 0.00014 0.00014 -0.10210 Z8 2.85213 0.00000 0.00000 -0.00001 -0.00001 2.85212 X9 -1.05872 0.00002 0.00000 -0.00001 -0.00002 -1.05874 Y9 -0.40058 -0.00002 0.00000 -0.00004 -0.00004 -0.40062 Z9 -0.92653 -0.00003 0.00000 0.00001 0.00002 -0.92650 X10 -1.27209 0.00000 0.00000 -0.00011 -0.00012 -1.27221 Y10 -2.46412 0.00001 0.00000 -0.00001 -0.00001 -2.46413 Z10 -0.88999 0.00001 0.00000 0.00023 0.00024 -0.88974 X11 -0.46043 0.00001 0.00000 0.00001 -0.00002 -0.46045 Y11 0.10224 0.00000 0.00000 -0.00014 -0.00014 0.10210 Z11 -2.85213 0.00000 0.00000 0.00001 0.00001 -2.85212 X12 -3.55164 -0.00002 0.00000 0.00001 0.00001 -3.55163 Y12 0.83329 0.00000 0.00000 0.00006 0.00007 0.83336 Z12 -0.34104 0.00003 0.00000 0.00019 0.00022 -0.34082 X13 -3.57224 0.00001 0.00000 0.00015 0.00016 -3.57208 Y13 2.89476 0.00000 0.00000 0.00006 0.00007 2.89483 Z13 -0.42616 -0.00001 0.00000 0.00001 0.00004 -0.42612 X14 -5.66770 0.00001 0.00000 0.00001 0.00001 -5.66769 Y14 -0.38396 0.00001 0.00000 0.00003 0.00005 -0.38391 Z14 0.28407 0.00001 0.00000 0.00006 0.00011 0.28418 X15 -5.73935 0.00000 0.00000 0.00005 0.00005 -5.73930 Y15 -2.43659 -0.00001 0.00000 0.00000 0.00001 -2.43658 Z15 0.39680 -0.00001 0.00000 -0.00027 -0.00022 0.39658 X16 -7.41220 -0.00001 0.00000 -0.00019 -0.00018 -7.41238 Y16 0.61730 -0.00001 0.00000 -0.00019 -0.00017 0.61713 Z16 0.69931 -0.00001 0.00000 -0.00016 -0.00009 0.69923 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.459445D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|DL2613|26-Oc t-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||freq_antiDFT||0,1|C,1.87944597,-0.44095644,0.18047221|H,1.890348, -1.53184194,0.22551312|C,2.99921888,0.2031814,-0.1503214|H,3.03713364, 1.28938961,-0.2099779|H,3.92236929,-0.32665994,-0.37006091|C,0.5602510 7,0.21197901,0.49029621|H,0.67315858,1.30395819,0.47096019|H,0.2436506 1,-0.05410543,1.50928186|C,-0.56025107,-0.21197901,-0.49029621|H,-0.67 315858,-1.30395819,-0.47096019|H,-0.24365061,0.05410543,-1.50928186|C, -1.87944597,0.44095644,-0.18047221|H,-1.890348,1.53184194,-0.22551312| C,-2.99921888,-0.2031814,0.1503214|H,-3.03713364,-1.28938961,0.2099779 |H,-3.92236929,0.32665994,0.37006091||Version=EM64W-G09RevD.01|State=1 -AG|HF=-234.6117117|RMSD=5.627e-009|RMSF=1.245e-005|ZeroPoint=0.142497 |Thermal=0.1498452|Dipole=0.,0.,0.|DipoleDeriv=0.2082146,0.0134129,-0. 099182,-0.1614952,0.1393817,-0.0173195,-0.1887591,-0.015047,-0.1379048 ,0.0041341,-0.0111629,0.0246794,0.0262218,-0.1416415,0.0094821,0.04231 44,0.0043831,0.0966012,-0.1431082,-0.0605719,-0.0644731,-0.0215322,0.1 052247,0.0059848,-0.0454828,-0.0050555,-0.2826864,0.0477683,0.033811,0 .0212285,-0.0138918,-0.1142179,0.0127499,0.0190176,0.0028017,0.1203487 ,-0.0921288,0.0503054,0.0511547,0.0729929,0.0050333,-0.0143399,0.07397 9,-0.0057991,0.1286153,0.0180279,0.0090838,0.014457,0.0713579,0.118936 1,-0.0144671,0.0690827,-0.0203877,0.1742396,-0.0009471,-0.0212002,-0.0 137821,0.0025421,-0.1552917,-0.0242874,-0.0121805,0.0123366,0.0326932, -0.0419608,-0.0136781,0.0659176,0.0238044,0.0425754,0.0421972,0.042028 8,0.0267678,-0.1319069,0.0180279,0.0090838,0.014457,0.0713579,0.118936 1,-0.0144671,0.0690827,-0.0203877,0.1742396,-0.0009471,-0.0212002,-0.0 137821,0.0025421,-0.1552918,-0.0242874,-0.0121805,0.0123366,0.0326932, -0.0419608,-0.0136781,0.0659176,0.0238045,0.0425754,0.0421972,0.042028 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Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 16:04:22 2015.