Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6412. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti 2_frequency.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; ----------------------- anti2_optimisation_freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17639 0.04861 0.75215 H -0.91748 -0.7203 1.00729 H 0.72887 -0.18125 1.33272 C -0.69801 1.40546 1.13878 H -0.0137 2.24041 0.97519 C -1.90942 1.65148 1.63896 H -2.62664 0.85251 1.81804 H -2.23156 2.6578 1.89345 C 0.17639 -0.04861 -0.75215 H 0.91748 0.7203 -1.00729 H -0.72887 0.18125 -1.33272 C 0.69801 -1.40546 -1.13878 H 0.0137 -2.24041 -0.97519 C 1.90942 -1.65148 -1.63896 H 2.62664 -0.85251 -1.81804 H 2.23156 -2.6578 -1.89345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.099714 1.762651 0.000000 4 C 1.504196 2.141096 2.142707 0.000000 5 H 2.209118 3.095746 2.558056 1.091869 0.000000 6 C 2.521715 2.647319 3.226951 1.333503 2.093121 7 H 2.790364 2.460133 3.544516 2.118202 3.076379 8 H 3.512011 3.731444 4.139897 2.118891 2.436454 9 C 1.548163 2.177921 2.160900 2.540567 2.873925 10 H 2.177921 3.082362 2.514756 2.772159 2.666098 11 H 2.160900 2.514756 3.059561 2.758251 3.174594 12 C 2.540567 2.772159 2.758251 3.877804 4.274078 13 H 2.873925 2.666098 3.174594 4.274078 4.886971 14 C 3.599765 3.982603 3.519402 4.884609 5.067448 15 H 3.908305 4.534401 3.738908 4.989436 4.933528 16 H 4.485766 4.699439 4.335853 5.855502 6.104330 6 7 8 9 10 6 C 0.000000 7 H 1.088505 0.000000 8 H 1.086842 1.849562 0.000000 9 C 3.599765 3.908305 4.485766 0.000000 10 H 3.982603 4.534401 4.699439 1.097972 0.000000 11 H 3.519402 3.738908 4.335853 1.099714 1.762651 12 C 4.884609 4.989436 5.855502 1.504196 2.141096 13 H 5.067448 4.933528 6.104330 2.209118 3.095746 14 C 6.019792 6.228698 6.942308 2.521715 2.647319 15 H 6.228698 6.612499 7.049795 2.790364 2.460133 16 H 6.942308 7.049795 7.906695 3.512011 3.731444 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.558056 1.091869 0.000000 14 C 3.226951 1.333503 2.093121 0.000000 15 H 3.544516 2.118202 3.076379 1.088505 0.000000 16 H 4.139897 2.118891 2.436454 1.086842 1.849562 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777392 1.3347000 1.3143025 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 211.4834484886 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) = -234.611709983 A.U. after 12 cycles NFock= 12 Conv=0.60D-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= 7.36D+01 5.28D+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= 1.51D+01 9.63D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D+00 1.80D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-02 1.11D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.62D-05 8.09D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.26D-08 3.20D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.17D-11 1.07D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D-13 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76287 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18906 1.30463 1.30962 1.33677 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67721 1.71129 1.75443 1.85540 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01707 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25378 Alpha virt. eigenvalues -- 2.34891 2.35733 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59872 2.61719 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054558 0.367800 0.363115 0.388348 -0.056903 -0.032353 2 H 0.367800 0.597679 -0.035501 -0.037928 0.005399 -0.006768 3 H 0.363115 -0.035501 0.596247 -0.032398 -0.001956 0.000818 4 C 0.388348 -0.037928 -0.032398 4.770343 0.367101 0.685003 5 H -0.056903 0.005399 -0.001956 0.367101 0.610171 -0.047491 6 C -0.032353 -0.006768 0.000818 0.685003 -0.047491 5.007047 7 H -0.012403 0.007084 0.000154 -0.035268 0.006120 0.368720 8 H 0.004904 0.000054 -0.000207 -0.024692 -0.008206 0.365374 9 C 0.351917 -0.038445 -0.043985 -0.041028 -0.002108 -0.001593 10 H -0.038445 0.005349 -0.004589 -0.002063 0.004042 0.000082 11 H -0.043985 -0.004589 0.006297 0.000499 -0.000168 0.001650 12 C -0.041028 -0.002063 0.000499 0.003959 0.000030 -0.000045 13 H -0.002108 0.004042 -0.000168 0.000030 0.000006 0.000000 14 C -0.001593 0.000082 0.001650 -0.000045 0.000000 -0.000001 15 H 0.000191 0.000020 0.000066 -0.000008 0.000000 0.000000 16 H -0.000103 0.000005 -0.000051 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.012403 0.004904 0.351917 -0.038445 -0.043985 -0.041028 2 H 0.007084 0.000054 -0.038445 0.005349 -0.004589 -0.002063 3 H 0.000154 -0.000207 -0.043985 -0.004589 0.006297 0.000499 4 C -0.035268 -0.024692 -0.041028 -0.002063 0.000499 0.003959 5 H 0.006120 -0.008206 -0.002108 0.004042 -0.000168 0.000030 6 C 0.368720 0.365374 -0.001593 0.000082 0.001650 -0.000045 7 H 0.574892 -0.043779 0.000191 0.000020 0.000066 -0.000008 8 H -0.043779 0.568448 -0.000103 0.000005 -0.000051 0.000002 9 C 0.000191 -0.000103 5.054558 0.367800 0.363115 0.388348 10 H 0.000020 0.000005 0.367800 0.597679 -0.035501 -0.037928 11 H 0.000066 -0.000051 0.363115 -0.035501 0.596247 -0.032398 12 C -0.000008 0.000002 0.388348 -0.037928 -0.032398 4.770343 13 H 0.000000 0.000000 -0.056903 0.005399 -0.001956 0.367101 14 C 0.000000 0.000000 -0.032353 -0.006768 0.000818 0.685003 15 H 0.000000 0.000000 -0.012403 0.007084 0.000154 -0.035268 16 H 0.000000 0.000000 0.004904 0.000054 -0.000207 -0.024692 13 14 15 16 1 C -0.002108 -0.001593 0.000191 -0.000103 2 H 0.004042 0.000082 0.000020 0.000005 3 H -0.000168 0.001650 0.000066 -0.000051 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.056903 -0.032353 -0.012403 0.004904 10 H 0.005399 -0.006768 0.007084 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367101 0.685003 -0.035268 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008206 14 C -0.047491 5.007047 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 -0.301911 2 H 0.137778 3 H 0.150011 4 C -0.041856 5 H 0.123962 6 C -0.340444 7 H 0.134211 8 H 0.138250 9 C -0.301911 10 H 0.137778 11 H 0.150011 12 C -0.041856 13 H 0.123962 14 C -0.340444 15 H 0.134211 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014123 4 C 0.082106 6 C -0.067983 9 C -0.014123 12 C 0.082106 14 C -0.067983 APT charges: 1 1 C 0.103736 2 H -0.041179 3 H -0.043770 4 C 0.069899 5 H -0.013633 6 C -0.106855 7 H 0.017965 8 H 0.013838 9 C 0.103736 10 H -0.041179 11 H -0.043770 12 C 0.069899 13 H -0.013633 14 C -0.106855 15 H 0.017965 16 H 0.013838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018787 4 C 0.056266 6 C -0.075052 9 C 0.018787 12 C 0.056266 14 C -0.075052 Electronic spatial extent (au): = 926.3076 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= -37.1758 YY= -36.6749 ZZ= -40.8674 XY= 1.0799 XZ= -0.8514 YZ= 0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0636 YY= 1.5645 ZZ= -2.6281 XY= 1.0799 XZ= -0.8514 YZ= 0.0041 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= -405.0737 YYYY= -418.1424 ZZZZ= -452.7621 XXXY= 161.0791 XXXZ= 148.9741 YYYX= 151.7538 YYYZ= -151.0017 ZZZX= 173.5398 ZZZY= -183.5153 XXYY= -137.9579 XXZZ= -129.0606 YYZZ= -142.8211 XXYZ= -48.1355 YYXZ= 44.7957 ZZXY= 51.7477 N-N= 2.114834484886D+02 E-N=-9.649334537668D+02 KE= 2.322230572189D+02 Symmetry AG KE= 1.176805895703D+02 Symmetry AU KE= 1.145424676487D+02 Exact polarizability: 76.930 -12.210 64.352 -21.484 11.502 48.593 Approx polarizability: 114.931 -10.591 81.496 -27.585 9.118 62.658 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 --- -7.8207 -3.7103 -0.5171 -0.0009 -0.0005 -0.0002 Low frequencies --- 73.6546 80.3867 121.1866 Diagonal vibrational polarizability: 1.2291723 1.1154883 3.9823213 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 -- 73.6546 80.3867 121.1862 Red. masses -- 2.7007 2.6892 2.4762 Frc consts -- 0.0086 0.0102 0.0214 IR Inten -- 0.0167 0.1203 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.12 -0.15 -0.12 -0.02 0.14 0.00 0.04 2 1 -0.01 0.02 -0.11 -0.26 -0.02 -0.04 0.24 -0.05 0.18 3 1 -0.02 0.04 -0.14 -0.18 -0.25 -0.02 0.27 0.08 -0.14 4 6 -0.04 0.02 -0.09 0.05 -0.04 0.00 0.11 -0.03 0.08 5 1 -0.14 0.06 -0.29 0.19 -0.16 0.01 0.14 -0.02 0.26 6 6 0.07 -0.04 0.21 0.10 0.16 0.02 0.01 -0.06 -0.15 7 1 0.17 -0.09 0.42 -0.04 0.28 0.01 -0.02 -0.08 -0.34 8 1 0.07 -0.06 0.25 0.28 0.21 0.04 -0.05 -0.08 -0.15 9 6 -0.03 0.03 -0.12 -0.15 -0.12 -0.02 -0.14 0.00 -0.04 10 1 -0.01 0.02 -0.11 -0.26 -0.02 -0.04 -0.24 0.05 -0.18 11 1 -0.02 0.04 -0.14 -0.18 -0.25 -0.02 -0.27 -0.08 0.14 12 6 -0.04 0.02 -0.09 0.05 -0.04 0.00 -0.11 0.03 -0.08 13 1 -0.14 0.06 -0.29 0.19 -0.16 0.01 -0.14 0.02 -0.26 14 6 0.07 -0.04 0.21 0.10 0.16 0.02 -0.01 0.06 0.15 15 1 0.17 -0.09 0.42 -0.04 0.28 0.01 0.02 0.08 0.34 16 1 0.07 -0.06 0.25 0.28 0.21 0.04 0.05 0.08 0.15 4 5 6 AU AG AG Frequencies -- 220.5434 348.9161 394.6227 Red. masses -- 1.7679 2.4936 1.9830 Frc consts -- 0.0507 0.1789 0.1819 IR Inten -- 0.1572 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.13 0.01 0.11 0.02 -0.05 0.08 -0.03 2 1 -0.07 0.06 -0.19 0.10 0.06 0.14 -0.22 0.24 -0.07 3 1 -0.04 -0.06 -0.15 0.06 0.24 0.00 -0.16 -0.08 0.08 4 6 0.04 0.01 0.10 -0.07 0.10 0.12 0.07 0.13 -0.02 5 1 0.13 0.00 0.43 -0.01 0.10 0.40 0.07 0.16 0.12 6 6 -0.01 -0.05 0.02 -0.10 0.10 0.08 0.03 -0.10 -0.01 7 1 -0.08 -0.06 -0.31 -0.21 0.14 -0.16 0.17 -0.27 -0.22 8 1 0.02 -0.11 0.28 -0.02 0.08 0.27 -0.16 -0.21 0.20 9 6 -0.03 0.05 -0.13 -0.01 -0.11 -0.02 0.05 -0.08 0.03 10 1 -0.07 0.06 -0.19 -0.10 -0.06 -0.14 0.22 -0.24 0.07 11 1 -0.04 -0.06 -0.15 -0.06 -0.24 0.00 0.16 0.08 -0.08 12 6 0.04 0.01 0.10 0.07 -0.10 -0.12 -0.07 -0.13 0.02 13 1 0.13 0.00 0.43 0.01 -0.10 -0.40 -0.07 -0.16 -0.12 14 6 -0.01 -0.05 0.02 0.10 -0.10 -0.08 -0.03 0.10 0.01 15 1 -0.08 -0.06 -0.31 0.21 -0.14 0.16 -0.17 0.27 0.22 16 1 0.02 -0.11 0.28 0.02 -0.08 -0.27 0.16 0.21 -0.20 7 8 9 AU AG AU Frequencies -- 462.1531 625.8698 669.4953 Red. masses -- 1.9619 1.5556 1.4825 Frc consts -- 0.2469 0.3590 0.3915 IR Inten -- 2.9010 0.0000 19.9816 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.07 0.00 0.00 0.05 -0.01 -0.02 0.06 2 1 0.30 -0.19 -0.03 -0.13 0.09 -0.03 0.06 -0.03 0.20 3 1 0.18 0.18 -0.11 -0.04 -0.21 0.03 0.01 0.19 0.12 4 6 -0.08 -0.10 0.02 0.03 0.05 0.13 -0.03 0.02 -0.12 5 1 -0.05 -0.10 0.12 -0.11 0.11 -0.17 0.11 -0.04 0.17 6 6 -0.05 0.09 0.04 -0.04 0.02 0.00 0.02 -0.01 0.01 7 1 -0.26 0.28 0.04 0.12 -0.06 0.28 -0.06 0.00 -0.31 8 1 0.22 0.17 0.04 -0.28 0.05 -0.41 0.15 -0.08 0.46 9 6 0.10 -0.01 -0.07 0.00 0.00 -0.05 -0.01 -0.02 0.06 10 1 0.30 -0.19 -0.03 0.13 -0.09 0.03 0.06 -0.03 0.20 11 1 0.18 0.18 -0.11 0.04 0.21 -0.03 0.01 0.19 0.12 12 6 -0.08 -0.10 0.02 -0.03 -0.05 -0.13 -0.03 0.02 -0.12 13 1 -0.05 -0.10 0.12 0.11 -0.11 0.17 0.11 -0.04 0.17 14 6 -0.05 0.09 0.04 0.04 -0.02 0.00 0.02 -0.01 0.01 15 1 -0.26 0.28 0.04 -0.12 0.06 -0.28 -0.06 0.00 -0.31 16 1 0.22 0.17 0.04 0.28 -0.05 0.41 0.15 -0.08 0.46 10 11 12 AU AU AG Frequencies -- 788.1547 938.3894 938.5957 Red. masses -- 1.2179 2.0461 1.3494 Frc consts -- 0.4458 1.0616 0.7004 IR Inten -- 4.0610 8.9513 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 -0.06 0.14 0.03 0.00 0.03 -0.02 2 1 0.19 -0.13 0.40 -0.08 0.17 0.06 -0.03 0.07 -0.01 3 1 0.21 0.27 -0.36 -0.06 0.16 0.05 -0.02 0.01 0.01 4 6 0.03 0.00 0.03 0.01 -0.09 0.01 -0.01 -0.01 -0.03 5 1 0.06 -0.04 -0.05 -0.08 -0.02 0.02 -0.04 0.03 0.03 6 6 0.02 0.00 -0.01 0.03 -0.09 -0.08 0.05 -0.04 0.10 7 1 0.09 -0.07 -0.01 -0.12 0.14 0.29 -0.24 0.11 -0.38 8 1 -0.09 -0.02 -0.07 0.50 0.04 0.00 -0.06 0.08 -0.50 9 6 -0.08 0.00 -0.02 -0.06 0.14 0.03 0.00 -0.03 0.02 10 1 0.19 -0.13 0.40 -0.08 0.17 0.06 0.03 -0.07 0.01 11 1 0.21 0.27 -0.36 -0.06 0.16 0.05 0.02 -0.01 -0.01 12 6 0.03 0.00 0.03 0.01 -0.09 0.01 0.01 0.01 0.03 13 1 0.06 -0.04 -0.05 -0.08 -0.02 0.02 0.04 -0.03 -0.03 14 6 0.02 0.00 -0.01 0.03 -0.09 -0.08 -0.05 0.04 -0.10 15 1 0.09 -0.07 -0.01 -0.12 0.14 0.29 0.24 -0.11 0.38 16 1 -0.09 -0.02 -0.07 0.50 0.04 0.00 0.06 -0.08 0.50 13 14 15 AU AG AG Frequencies -- 940.0905 941.8134 1002.5399 Red. masses -- 1.4023 1.4214 1.8500 Frc consts -- 0.7302 0.7428 1.0955 IR Inten -- 64.7117 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.04 -0.09 0.05 -0.14 0.09 0.03 2 1 0.03 -0.05 -0.01 0.13 -0.24 0.06 0.08 -0.06 0.20 3 1 0.03 -0.05 -0.03 0.04 0.10 0.00 -0.08 0.48 0.09 4 6 0.01 0.02 0.04 -0.01 0.03 -0.02 0.02 -0.06 0.04 5 1 0.02 0.01 -0.02 0.18 -0.14 -0.08 0.16 -0.18 0.09 6 6 -0.06 0.04 -0.10 0.01 0.06 0.05 0.04 -0.03 -0.03 7 1 0.23 -0.10 0.40 0.20 -0.18 -0.29 0.12 -0.05 0.20 8 1 0.05 -0.07 0.49 -0.41 -0.07 0.02 0.04 0.01 -0.21 9 6 0.02 -0.04 -0.01 0.04 0.09 -0.05 0.14 -0.09 -0.03 10 1 0.03 -0.05 -0.01 -0.13 0.24 -0.06 -0.08 0.06 -0.20 11 1 0.03 -0.05 -0.03 -0.04 -0.10 0.00 0.08 -0.48 -0.09 12 6 0.01 0.02 0.04 0.01 -0.03 0.02 -0.02 0.06 -0.04 13 1 0.02 0.01 -0.02 -0.18 0.14 0.08 -0.16 0.18 -0.09 14 6 -0.06 0.04 -0.10 -0.01 -0.06 -0.05 -0.04 0.03 0.03 15 1 0.23 -0.10 0.40 -0.20 0.18 0.29 -0.12 0.05 -0.20 16 1 0.05 -0.07 0.49 0.41 0.07 -0.02 -0.04 -0.01 0.21 16 17 18 AG AU AG Frequencies -- 1033.6904 1035.9462 1042.7912 Red. masses -- 2.4971 1.0883 1.3197 Frc consts -- 1.5721 0.6881 0.8455 IR Inten -- 0.0000 19.6566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.26 0.01 -0.01 0.00 0.03 -0.02 0.06 2 1 -0.16 0.14 0.29 -0.02 0.04 0.07 -0.06 0.04 -0.02 3 1 -0.07 -0.10 0.30 0.03 -0.10 -0.06 0.01 -0.11 0.06 4 6 0.00 -0.01 -0.02 0.02 0.01 0.05 -0.03 0.02 -0.09 5 1 -0.10 0.03 -0.20 -0.25 0.13 -0.47 0.18 -0.03 0.56 6 6 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 7 1 -0.16 0.08 -0.20 -0.18 0.08 -0.28 0.08 -0.02 0.28 8 1 0.21 -0.01 0.17 0.13 -0.01 0.20 -0.06 0.03 -0.17 9 6 0.01 0.01 -0.26 0.01 -0.01 0.00 -0.03 0.02 -0.06 10 1 0.16 -0.14 -0.29 -0.02 0.04 0.07 0.06 -0.04 0.02 11 1 0.07 0.10 -0.30 0.03 -0.10 -0.06 -0.01 0.11 -0.06 12 6 0.00 0.01 0.02 0.02 0.01 0.05 0.03 -0.02 0.09 13 1 0.10 -0.03 0.20 -0.25 0.13 -0.47 -0.18 0.03 -0.56 14 6 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 15 1 0.16 -0.08 0.20 -0.18 0.08 -0.28 -0.08 0.02 -0.28 16 1 -0.21 0.01 -0.17 0.13 -0.01 0.20 0.06 -0.03 0.17 19 20 21 AU AG AU Frequencies -- 1068.0578 1203.3327 1251.1574 Red. masses -- 1.3455 2.0963 1.4145 Frc consts -- 0.9043 1.7884 1.3046 IR Inten -- 9.6073 0.0000 0.6673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 -0.09 -0.12 0.00 0.04 0.06 0.03 2 1 -0.09 0.13 0.26 0.17 -0.34 0.10 -0.19 0.34 0.20 3 1 0.11 -0.21 -0.20 0.07 0.10 -0.16 0.14 -0.33 -0.29 4 6 0.01 0.08 -0.03 0.04 0.14 0.00 -0.03 -0.09 -0.03 5 1 -0.13 0.26 0.29 -0.12 0.29 0.09 0.02 -0.12 0.02 6 6 -0.02 -0.04 0.01 0.00 -0.07 -0.01 0.00 0.05 0.01 7 1 -0.18 0.14 0.18 -0.21 0.15 0.10 0.10 -0.07 -0.06 8 1 0.18 0.05 -0.11 0.26 0.04 -0.10 -0.16 -0.03 0.10 9 6 0.02 -0.07 -0.01 0.09 0.12 0.00 0.04 0.06 0.03 10 1 -0.09 0.13 0.26 -0.17 0.34 -0.10 -0.19 0.34 0.20 11 1 0.11 -0.21 -0.20 -0.07 -0.10 0.16 0.14 -0.33 -0.29 12 6 0.01 0.08 -0.03 -0.04 -0.14 0.00 -0.03 -0.09 -0.03 13 1 -0.13 0.26 0.29 0.12 -0.29 -0.09 0.02 -0.12 0.02 14 6 -0.02 -0.04 0.01 0.00 0.07 0.01 0.00 0.05 0.01 15 1 -0.18 0.14 0.18 0.21 -0.15 -0.10 0.10 -0.07 -0.06 16 1 0.18 0.05 -0.11 -0.26 -0.04 0.10 -0.16 -0.03 0.10 22 23 24 AU AG AG Frequencies -- 1289.1567 1323.6614 1338.9725 Red. masses -- 1.2798 1.1069 1.2597 Frc consts -- 1.2532 1.1426 1.3306 IR Inten -- 6.4190 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.08 0.05 -0.01 0.01 -0.04 -0.02 -0.01 2 1 0.14 -0.26 -0.35 0.11 -0.18 -0.33 -0.06 0.09 0.25 3 1 0.17 -0.26 -0.35 -0.16 0.19 0.42 0.06 -0.05 -0.19 4 6 -0.01 0.04 -0.02 -0.02 0.00 0.02 -0.03 -0.06 0.00 5 1 0.16 -0.10 -0.05 -0.21 0.17 0.07 -0.42 0.29 0.21 6 6 -0.01 -0.03 0.00 0.04 0.01 -0.01 0.05 0.04 -0.02 7 1 -0.07 0.03 0.00 0.12 -0.07 -0.05 0.22 -0.12 -0.10 8 1 0.11 0.01 0.01 0.06 0.02 -0.03 -0.03 0.00 0.01 9 6 -0.03 0.04 0.08 -0.05 0.01 -0.01 0.04 0.02 0.01 10 1 0.14 -0.26 -0.35 -0.11 0.18 0.33 0.06 -0.09 -0.25 11 1 0.17 -0.26 -0.35 0.16 -0.19 -0.42 -0.06 0.05 0.19 12 6 -0.01 0.04 -0.02 0.02 0.00 -0.02 0.03 0.06 0.00 13 1 0.16 -0.10 -0.05 0.21 -0.17 -0.07 0.42 -0.29 -0.21 14 6 -0.01 -0.03 0.00 -0.04 -0.01 0.01 -0.05 -0.04 0.02 15 1 -0.07 0.03 0.00 -0.12 0.07 0.05 -0.22 0.12 0.10 16 1 0.11 0.01 0.01 -0.06 -0.02 0.03 0.03 0.00 -0.01 25 26 27 AU AG AG Frequencies -- 1342.9905 1383.8448 1473.8683 Red. masses -- 1.2417 1.4075 1.1805 Frc consts -- 1.3195 1.5881 1.5110 IR Inten -- 1.3984 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.04 -0.09 -0.08 0.02 -0.01 -0.03 2 1 -0.07 0.15 0.13 -0.12 0.23 0.42 0.06 0.01 0.20 3 1 -0.02 0.04 0.07 -0.16 0.21 0.36 -0.08 -0.15 0.06 4 6 0.04 0.04 -0.01 0.03 0.00 0.00 -0.06 0.04 0.03 5 1 0.44 -0.32 -0.21 0.02 0.01 0.00 0.12 -0.13 -0.05 6 6 -0.07 -0.03 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.01 7 1 -0.25 0.15 0.12 -0.09 0.08 0.07 0.27 -0.28 -0.13 8 1 -0.06 -0.02 0.01 -0.13 -0.03 0.02 0.41 0.16 -0.14 9 6 0.02 0.00 -0.03 -0.04 0.09 0.08 -0.02 0.01 0.03 10 1 -0.07 0.15 0.13 0.12 -0.23 -0.42 -0.06 -0.01 -0.20 11 1 -0.02 0.04 0.07 0.16 -0.21 -0.36 0.08 0.15 -0.06 12 6 0.04 0.04 -0.01 -0.03 0.00 0.00 0.06 -0.04 -0.03 13 1 0.44 -0.32 -0.21 -0.02 -0.01 0.00 -0.12 0.13 0.05 14 6 -0.07 -0.03 0.02 0.01 0.00 0.00 0.02 0.01 -0.01 15 1 -0.25 0.15 0.12 0.09 -0.08 -0.07 -0.27 0.28 0.13 16 1 -0.06 -0.02 0.01 0.13 0.03 -0.02 -0.41 -0.16 0.14 28 29 30 AU AG AU Frequencies -- 1476.4392 1508.7855 1523.3285 Red. masses -- 1.1823 1.1108 1.1070 Frc consts -- 1.5185 1.4898 1.5136 IR Inten -- 1.4941 0.0000 5.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 -0.06 0.02 -0.01 0.06 -0.03 2 1 -0.02 -0.04 -0.13 -0.35 0.23 -0.23 0.35 -0.21 0.28 3 1 0.05 0.10 -0.05 0.22 0.39 -0.15 -0.24 -0.39 0.17 4 6 0.06 -0.04 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 5 1 -0.14 0.14 0.07 0.03 -0.03 -0.03 0.00 0.01 0.02 6 6 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.27 0.29 0.14 0.07 -0.09 -0.05 -0.05 0.06 0.03 8 1 -0.43 -0.17 0.15 0.13 0.05 -0.04 -0.08 -0.03 0.02 9 6 -0.02 0.01 0.02 -0.01 0.06 -0.02 -0.01 0.06 -0.03 10 1 -0.02 -0.04 -0.13 0.35 -0.23 0.23 0.35 -0.21 0.28 11 1 0.05 0.10 -0.05 -0.22 -0.39 0.15 -0.24 -0.39 0.17 12 6 0.06 -0.04 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 13 1 -0.14 0.14 0.07 -0.03 0.03 0.03 0.00 0.01 0.02 14 6 0.03 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.27 0.29 0.14 -0.07 0.09 0.05 -0.05 0.06 0.03 16 1 -0.43 -0.17 0.15 -0.13 -0.05 0.04 -0.08 -0.03 0.02 31 32 33 AG AU AG Frequencies -- 1731.2112 1734.4476 3021.2234 Red. masses -- 4.4489 4.4991 1.0617 Frc consts -- 7.8559 7.9744 5.7098 IR Inten -- 0.0000 18.1444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.03 0.02 -0.02 0.03 -0.03 2 1 -0.06 0.08 0.04 0.07 -0.10 -0.06 -0.23 -0.22 0.07 3 1 0.04 -0.08 -0.06 -0.03 0.06 0.02 0.52 -0.12 0.32 4 6 -0.25 0.10 0.11 0.25 -0.10 -0.11 0.00 0.00 0.00 5 1 0.09 -0.26 -0.07 -0.10 0.27 0.07 -0.01 -0.01 0.00 6 6 0.24 -0.06 -0.10 -0.24 0.06 0.10 0.00 0.00 0.00 7 1 -0.11 0.34 0.08 0.11 -0.33 -0.08 0.01 0.01 0.00 8 1 -0.19 -0.26 0.05 0.18 0.26 -0.04 0.00 0.00 0.00 9 6 -0.03 0.02 0.01 -0.04 0.03 0.02 0.02 -0.03 0.03 10 1 0.06 -0.08 -0.04 0.07 -0.10 -0.06 0.23 0.22 -0.07 11 1 -0.04 0.08 0.06 -0.03 0.06 0.02 -0.52 0.12 -0.32 12 6 0.25 -0.10 -0.11 0.25 -0.10 -0.11 0.00 0.00 0.00 13 1 -0.09 0.26 0.07 -0.10 0.27 0.07 0.01 0.01 0.00 14 6 -0.24 0.06 0.10 -0.24 0.06 0.10 0.00 0.00 0.00 15 1 0.11 -0.34 -0.08 0.11 -0.33 -0.08 -0.01 -0.01 0.00 16 1 0.19 0.26 -0.05 0.18 0.26 -0.04 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.7517 3059.5703 3079.6332 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7429 6.0583 6.1616 IR Inten -- 53.5097 0.0000 35.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.06 -0.03 0.00 -0.06 -0.03 -0.01 2 1 -0.27 -0.26 0.08 0.42 0.44 -0.14 0.40 0.41 -0.14 3 1 0.49 -0.12 0.31 0.26 -0.07 0.17 0.30 -0.08 0.20 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.01 0.01 0.00 -0.03 -0.04 0.01 -0.08 -0.09 0.02 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 -0.01 -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 6 -0.02 0.03 -0.03 0.06 0.03 0.00 -0.06 -0.03 -0.01 10 1 -0.27 -0.26 0.08 -0.42 -0.44 0.14 0.40 0.41 -0.14 11 1 0.49 -0.12 0.31 -0.26 0.07 -0.17 0.30 -0.08 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.01 0.01 0.00 0.03 0.04 -0.01 -0.08 -0.09 0.02 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 -0.01 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9213 3136.0112 3154.8943 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2784 6.2520 IR Inten -- 0.0000 56.1264 14.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.03 -0.01 0.07 0.07 -0.02 0.00 0.00 0.00 3 1 0.03 -0.01 0.02 0.04 -0.01 0.03 -0.01 0.00 -0.01 4 6 -0.04 -0.04 0.01 -0.04 -0.04 0.01 0.01 0.01 0.00 5 1 0.42 0.52 -0.10 0.42 0.51 -0.10 -0.10 -0.12 0.02 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.05 0.00 0.02 7 1 0.06 0.07 -0.01 0.06 0.07 -0.01 0.36 0.41 -0.09 8 1 0.05 -0.16 -0.04 0.05 -0.15 -0.04 0.11 -0.38 -0.09 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.03 0.01 0.07 0.07 -0.02 0.00 0.00 0.00 11 1 -0.03 0.01 -0.02 0.04 -0.01 0.03 -0.01 0.00 -0.01 12 6 0.04 0.04 -0.01 -0.04 -0.04 0.01 0.01 0.01 0.00 13 1 -0.42 -0.52 0.10 0.42 0.51 -0.10 -0.10 -0.12 0.02 14 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.00 0.02 15 1 -0.06 -0.07 0.01 0.06 0.07 -0.01 0.36 0.41 -0.09 16 1 -0.05 0.16 0.04 0.05 -0.15 -0.04 0.11 -0.38 -0.09 40 41 42 AG AG AU Frequencies -- 3155.1508 3233.2265 3233.2540 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8706 6.8708 IR Inten -- 0.0000 0.0000 45.4230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 0.10 0.13 -0.03 0.05 0.06 -0.01 -0.05 -0.06 0.01 6 6 0.05 0.00 -0.02 -0.01 -0.07 -0.01 0.01 0.07 0.01 7 1 -0.36 -0.41 0.09 0.28 0.31 -0.07 -0.28 -0.31 0.07 8 1 -0.11 0.38 0.09 -0.17 0.51 0.13 0.17 -0.51 -0.13 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 -0.01 -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 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 -0.10 -0.13 0.03 -0.05 -0.06 0.01 -0.05 -0.06 0.01 14 6 -0.05 0.00 0.02 0.01 0.07 0.01 0.01 0.07 0.01 15 1 0.36 0.41 -0.09 -0.28 -0.31 0.07 -0.28 -0.31 0.07 16 1 0.11 -0.38 -0.09 0.17 -0.51 -0.13 0.17 -0.51 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 110.871741352.169951373.15513 X -0.56245 0.61823 0.54904 Y 0.59189 0.76471 -0.25474 Z 0.57734 -0.18169 0.79603 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78121 0.06406 0.06308 Rotational constants (GHZ): 16.27774 1.33470 1.31430 Zero-point vibrational energy 374112.5 (Joules/Mol) 89.41504 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 115.66 174.36 317.31 502.01 (Kelvin) 567.77 664.93 900.49 963.25 1133.98 1350.13 1350.43 1352.58 1355.06 1442.43 1487.25 1490.49 1500.34 1536.70 1731.33 1800.13 1854.81 1904.45 1926.48 1932.26 1991.04 2120.57 2124.26 2170.80 2191.73 2490.82 2495.48 4346.86 4360.57 4402.03 4430.90 4510.45 4512.01 4539.18 4539.55 4651.89 4651.93 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150785 Thermal correction to Gibbs Free Energy= 0.110904 Sum of electronic and zero-point Energies= -234.469218 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.497 17.984 Vibration 1 0.599 1.966 4.053 Vibration 2 0.600 1.962 3.881 Vibration 3 0.609 1.932 3.081 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.972154D-51 -51.012265 -117.460081 Total V=0 0.338326D+15 14.529335 33.455031 Vib (Bot) 0.204788D-63 -63.688695 -146.648639 Vib (Bot) 1 0.279871D+01 0.446958 1.029160 Vib (Bot) 2 0.256176D+01 0.408538 0.940694 Vib (Bot) 3 0.168585D+01 0.226818 0.522267 Vib (Bot) 4 0.896688D+00 -0.047358 -0.109047 Vib (Bot) 5 0.529151D+00 -0.276421 -0.636482 Vib (Bot) 6 0.453433D+00 -0.343487 -0.790907 Vib (Bot) 7 0.367378D+00 -0.434887 -1.001364 Vib (V=0) 0.712699D+02 1.852906 4.266473 Vib (V=0) 1 0.334303D+01 0.524140 1.206876 Vib (V=0) 2 0.311010D+01 0.492774 1.134654 Vib (V=0) 3 0.225843D+01 0.353806 0.814670 Vib (V=0) 4 0.152667D+01 0.183745 0.423088 Vib (V=0) 5 0.122801D+01 0.089202 0.205396 Vib (V=0) 6 0.117498D+01 0.070031 0.161253 Vib (V=0) 7 0.112046D+01 0.049395 0.113736 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162417D+06 5.210632 11.997924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016046 -0.000027275 0.000021400 2 1 -0.000000422 0.000006952 -0.000004010 3 1 0.000002889 -0.000002904 -0.000006126 4 6 -0.000029609 0.000015890 -0.000011966 5 1 0.000011342 -0.000005572 0.000002960 6 6 0.000013005 0.000004972 -0.000016710 7 1 -0.000001508 -0.000003355 0.000006723 8 1 -0.000006643 -0.000001194 0.000009447 9 6 -0.000016046 0.000027275 -0.000021400 10 1 0.000000422 -0.000006952 0.000004010 11 1 -0.000002889 0.000002904 0.000006126 12 6 0.000029609 -0.000015890 0.000011966 13 1 -0.000011342 0.000005572 -0.000002960 14 6 -0.000013005 -0.000004972 0.000016710 15 1 0.000001508 0.000003355 -0.000006723 16 1 0.000006643 0.000001194 -0.000009447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029609 RMS 0.000012392 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 0.00135 0.00354 0.01124 Eigenvalues --- 0.01252 0.01452 0.02847 0.02994 0.03447 Eigenvalues --- 0.04588 0.04841 0.06023 0.06193 0.06665 Eigenvalues --- 0.07625 0.08232 0.08785 0.08862 0.11712 Eigenvalues --- 0.13026 0.14214 0.15231 0.17125 0.17253 Eigenvalues --- 0.20254 0.21388 0.24096 0.30963 0.43230 Eigenvalues --- 0.51000 0.58302 0.58574 0.69749 0.74472 Eigenvalues --- 0.81587 0.82325 0.84094 0.95159 0.96735 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 65.23 degrees. ClnCor: largest displacement from symmetrization is 8.17D-12 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 -0.000008 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.33332 0.00002 0.00000 0.00010 0.00009 -0.33323 Y1 0.09186 -0.00003 0.00000 -0.00004 -0.00004 0.09182 Z1 1.42135 0.00002 0.00000 0.00004 0.00004 1.42139 X2 -1.73379 0.00000 0.00000 0.00007 0.00005 -1.73373 Y2 -1.36117 0.00001 0.00000 0.00001 0.00002 -1.36115 Z2 1.90350 0.00000 0.00000 0.00005 0.00003 1.90354 X3 1.37736 0.00000 0.00000 0.00020 0.00018 1.37753 Y3 -0.34250 0.00000 0.00000 -0.00003 -0.00004 -0.34254 Z3 2.51847 -0.00001 0.00000 -0.00013 -0.00012 2.51835 X4 -1.31904 -0.00003 0.00000 0.00004 0.00003 -1.31901 Y4 2.65593 0.00002 0.00000 0.00003 0.00003 2.65596 Z4 2.15199 -0.00001 0.00000 -0.00008 -0.00009 2.15190 X5 -0.02590 0.00001 0.00000 0.00027 0.00028 -0.02562 Y5 4.23376 -0.00001 0.00000 -0.00012 -0.00012 4.23365 Z5 1.84284 0.00000 0.00000 0.00014 0.00014 1.84298 X6 -3.60828 0.00001 0.00000 0.00001 0.00000 -3.60828 Y6 3.12085 0.00000 0.00000 0.00000 0.00002 3.12087 Z6 3.09719 -0.00002 0.00000 -0.00018 -0.00020 3.09699 X7 -4.96363 0.00000 0.00000 0.00011 0.00009 -4.96353 Y7 1.61100 0.00000 0.00000 -0.00010 -0.00008 1.61092 Z7 3.43561 0.00001 0.00000 -0.00011 -0.00015 3.43546 X8 -4.21704 -0.00001 0.00000 -0.00014 -0.00014 -4.21718 Y8 5.02252 0.00000 0.00000 -0.00010 -0.00009 5.02244 Z8 3.57811 0.00001 0.00000 0.00009 0.00006 3.57817 X9 0.33332 -0.00002 0.00000 -0.00010 -0.00009 0.33323 Y9 -0.09186 0.00003 0.00000 0.00004 0.00004 -0.09182 Z9 -1.42135 -0.00002 0.00000 -0.00004 -0.00004 -1.42139 X10 1.73379 0.00000 0.00000 -0.00007 -0.00005 1.73373 Y10 1.36117 -0.00001 0.00000 -0.00001 -0.00002 1.36115 Z10 -1.90350 0.00000 0.00000 -0.00005 -0.00003 -1.90354 X11 -1.37736 0.00000 0.00000 -0.00020 -0.00018 -1.37753 Y11 0.34250 0.00000 0.00000 0.00003 0.00004 0.34254 Z11 -2.51847 0.00001 0.00000 0.00013 0.00012 -2.51835 X12 1.31904 0.00003 0.00000 -0.00004 -0.00003 1.31901 Y12 -2.65593 -0.00002 0.00000 -0.00003 -0.00003 -2.65596 Z12 -2.15199 0.00001 0.00000 0.00008 0.00009 -2.15190 X13 0.02590 -0.00001 0.00000 -0.00027 -0.00028 0.02562 Y13 -4.23376 0.00001 0.00000 0.00012 0.00012 -4.23365 Z13 -1.84284 0.00000 0.00000 -0.00014 -0.00014 -1.84298 X14 3.60828 -0.00001 0.00000 -0.00001 0.00000 3.60828 Y14 -3.12085 0.00000 0.00000 0.00000 -0.00002 -3.12087 Z14 -3.09719 0.00002 0.00000 0.00018 0.00020 -3.09699 X15 4.96363 0.00000 0.00000 -0.00011 -0.00009 4.96353 Y15 -1.61100 0.00000 0.00000 0.00010 0.00008 -1.61092 Z15 -3.43561 -0.00001 0.00000 0.00011 0.00015 -3.43546 X16 4.21704 0.00001 0.00000 0.00014 0.00014 4.21718 Y16 -5.02252 0.00000 0.00000 0.00010 0.00009 -5.02244 Z16 -3.57811 -0.00001 0.00000 -0.00009 -0.00006 -3.57817 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.385011D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H10|AWP13|24-Nov -2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||anti2_optimisation_freq||0,1|C,-0.17638502,0.04860976,0.75214845|H ,-0.91748184,-0.72029894,1.00729126|H,0.72886516,-0.18124537,1.3327170 1|C,-0.69800547,1.40545607,1.13878147|H,-0.01370498,2.24040997,0.97519 |C,-1.90941703,1.65148305,1.63896444|H,-2.62663923,0.85250515,1.818044 85|H,-2.23156023,2.65780482,1.89345472|C,0.17638502,-0.04860976,-0.752 14845|H,0.91748184,0.72029894,-1.00729126|H,-0.72886516,0.18124537,-1. 33271701|C,0.69800547,-1.40545607,-1.13878147|H,0.01370498,-2.24040997 ,-0.97519|C,1.90941703,-1.65148305,-1.63896444|H,2.62663923,-0.8525051 5,-1.81804485|H,2.23156023,-2.65780482,-1.89345472||Version=EM64W-G09R evD.01|State=1-AG|HF=-234.61171|RMSD=6.029e-009|RMSF=1.239e-005|ZeroPo int=0.1424919|Thermal=0.149841|Dipole=0.,0.,0.|DipoleDeriv=0.1167259,0 .0357321,0.0515711,0.0716762,0.0319309,-0.0683937,0.0281178,0.0027252, 0.1625499,-0.0424143,-0.1018927,0.0494091,-0.0622703,-0.0803866,0.0219 278,0.0323353,0.0152363,-0.0007353,-0.0915866,0.0549117,-0.090457,0.08 04489,-0.0044122,-0.008812,-0.0538453,0.006095,-0.035312,0.126804,0.00 67465,-0.0976309,-0.1144851,0.2495915,0.1407296,-0.072526,-0.0119022,- 0.1666979,-0.0423593,-0.0784309,0.0476357,-0.0548819,-0.0905867,-0.009 8614,0.0461591,0.0244593,0.0920458,-0.0875733,0.0959454,-0.0647674,0.1 171574,0.0489775,-0.0337014,-0.0633746,0.0057343,-0.2819697,-0.0013251 ,-0.0562012,0.0423898,-0.0995127,-0.0557918,0.0187478,0.0383777,-0.003 327,0.1110126,0.0217287,0.043189,0.0618497,0.0618674,-0.0993226,-0.060 6366,0.0447559,-0.039021,0.1191066,0.116726,0.0357321,0.0515711,0.0716 762,0.031931,-0.0683937,0.0281177,0.0027252,0.1625499,-0.0424144,-0.10 18927,0.0494091,-0.0622702,-0.0803866,0.0219277,0.0323353,0.0152363,-0 .0007353,-0.0915865,0.0549117,-0.090457,0.0804489,-0.0044122,-0.008812 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 17:01:34 2015.