Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 424. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 06-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_G B3LYP Frequency.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99904 -0.21945 -0.1219 C -2.99904 0.21945 0.1219 C -1.87964 -0.44715 -0.16245 C -0.55712 0.18193 -0.50566 C 0.55712 -0.18193 0.50566 C 1.87964 0.44715 0.16245 H -3.03383 1.30737 0.11328 H -3.92486 -0.29302 0.36985 H 3.03383 -1.30737 -0.11328 H 3.92486 0.29302 -0.36985 H -0.23573 -0.14846 -1.50413 H -0.66739 1.2732 -0.55556 H 0.23573 0.14846 1.50413 H 0.66739 -1.2732 0.55556 H 1.89348 1.53868 0.13909 H -1.89348 -1.53868 -0.13909 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 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505664 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019062 0.000000 3 C 4.884165 1.333518 0.000000 4 C 3.599260 2.521554 1.504197 0.000000 5 C 2.521554 3.599260 2.540577 1.548130 0.000000 6 C 1.333518 4.884165 3.877831 2.540577 1.504197 7 H 6.227520 1.088507 2.118138 2.789943 3.907285 8 H 6.941732 1.086846 2.118963 3.511945 4.485411 9 H 1.088507 6.227520 4.988445 3.907285 2.789943 10 H 1.086846 6.941732 5.855177 4.485411 3.511945 11 H 3.518428 3.227265 2.142844 1.099719 2.160785 12 H 3.982309 2.646878 2.140964 1.097966 2.177847 13 H 3.227265 3.518428 2.758084 2.160785 1.099719 14 H 2.646878 3.982309 2.772228 2.177847 1.097966 15 H 2.093184 5.067288 4.274446 2.874353 2.209234 16 H 5.067288 2.093184 1.091864 2.209234 2.874353 6 7 8 9 10 6 C 0.000000 7 H 4.988445 0.000000 8 H 5.855177 1.849593 0.000000 9 H 2.118138 6.610946 7.048803 0.000000 10 H 2.118963 7.048803 7.906240 1.849593 0.000000 11 H 2.758084 3.544687 4.140335 3.737315 4.334970 12 H 2.772228 2.459379 3.731024 4.533647 4.699358 13 H 2.142844 3.737315 4.334970 3.544687 4.140335 14 H 2.140964 4.533647 4.699358 2.459379 3.731024 15 H 1.091864 4.932798 6.104209 3.076374 2.436640 16 H 4.274446 3.076374 2.436640 4.932798 6.104209 11 12 13 14 15 11 H 0.000000 12 H 1.762742 0.000000 13 H 3.059418 2.514549 0.000000 14 H 2.514549 3.082269 1.762742 0.000000 15 H 3.174924 2.666652 2.558153 3.095711 0.000000 16 H 2.558153 3.095711 3.174924 2.666652 4.887590 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 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505664 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2702942 1.3349357 1.3145584 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 211.4890366955 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=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) (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) = -234.611704604 A.U. after 13 cycles NFock= 13 Conv=0.22D-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=27978248. 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= 1.03D+01 7.34D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.61D-01 1.73D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.98D-03 1.05D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.09D-05 6.27D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D-08 2.55D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.28D-11 9.34D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.71D-14 3.31D-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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37518 0.37744 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68781 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99379 1.10445 Alpha virt. eigenvalues -- 1.17509 1.18922 1.30464 1.30975 1.33679 Alpha virt. eigenvalues -- 1.37829 1.47344 1.48763 1.60918 1.62160 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75444 1.85538 1.90205 Alpha virt. eigenvalues -- 1.91171 1.94120 1.98940 1.99923 2.01710 Alpha virt. eigenvalues -- 2.08911 2.13631 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35736 2.41819 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59882 2.61736 2.78446 2.78811 2.85131 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12835 4.18607 4.32166 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007036 -0.000001 -0.000045 -0.001603 -0.032350 0.684995 2 C -0.000001 5.007036 0.684995 -0.032350 -0.001603 -0.000045 3 C -0.000045 0.684995 4.770379 0.388355 -0.041046 0.003961 4 C -0.001603 -0.032350 0.388355 5.054564 0.351926 -0.041046 5 C -0.032350 -0.001603 -0.041046 0.351926 5.054564 0.388355 6 C 0.684995 -0.000045 0.003961 -0.041046 0.388355 4.770379 7 H 0.000000 0.368722 -0.035273 -0.012411 0.000191 -0.000008 8 H 0.000000 0.365379 -0.024703 0.004904 -0.000103 0.000002 9 H 0.368722 0.000000 -0.000008 0.000191 -0.012411 -0.035273 10 H 0.365379 0.000000 0.000002 -0.000103 0.004904 -0.024703 11 H 0.001655 0.000825 -0.032382 0.363101 -0.044001 0.000500 12 H 0.000082 -0.006778 -0.037940 0.367798 -0.038447 -0.002064 13 H 0.000825 0.001655 0.000500 -0.044001 0.363101 -0.032382 14 H -0.006778 0.000082 -0.002064 -0.038447 0.367798 -0.037940 15 H -0.047489 0.000000 0.000030 -0.002103 -0.056888 0.367102 16 H 0.000000 -0.047489 0.367102 -0.056888 -0.002103 0.000030 7 8 9 10 11 12 1 C 0.000000 0.000000 0.368722 0.365379 0.001655 0.000082 2 C 0.368722 0.365379 0.000000 0.000000 0.000825 -0.006778 3 C -0.035273 -0.024703 -0.000008 0.000002 -0.032382 -0.037940 4 C -0.012411 0.004904 0.000191 -0.000103 0.363101 0.367798 5 C 0.000191 -0.000103 -0.012411 0.004904 -0.044001 -0.038447 6 C -0.000008 0.000002 -0.035273 -0.024703 0.000500 -0.002064 7 H 0.574895 -0.043775 0.000000 0.000000 0.000154 0.007092 8 H -0.043775 0.568442 0.000000 0.000000 -0.000207 0.000054 9 H 0.000000 0.000000 0.574895 -0.043775 0.000066 0.000020 10 H 0.000000 0.000000 -0.043775 0.568442 -0.000051 0.000005 11 H 0.000154 -0.000207 0.000066 -0.000051 0.596270 -0.035492 12 H 0.007092 0.000054 0.000020 0.000005 -0.035492 0.597703 13 H 0.000066 -0.000051 0.000154 -0.000207 0.006300 -0.004591 14 H 0.000020 0.000005 0.007092 0.000054 -0.004591 0.005352 15 H 0.000000 0.000000 0.006120 -0.008200 -0.000168 0.004039 16 H 0.006120 -0.008200 0.000000 0.000000 -0.001959 0.005400 13 14 15 16 1 C 0.000825 -0.006778 -0.047489 0.000000 2 C 0.001655 0.000082 0.000000 -0.047489 3 C 0.000500 -0.002064 0.000030 0.367102 4 C -0.044001 -0.038447 -0.002103 -0.056888 5 C 0.363101 0.367798 -0.056888 -0.002103 6 C -0.032382 -0.037940 0.367102 0.000030 7 H 0.000066 0.000020 0.000000 0.006120 8 H -0.000051 0.000005 0.000000 -0.008200 9 H 0.000154 0.007092 0.006120 0.000000 10 H -0.000207 0.000054 -0.008200 0.000000 11 H 0.006300 -0.004591 -0.000168 -0.001959 12 H -0.004591 0.005352 0.004039 0.005400 13 H 0.596270 -0.035492 -0.001959 -0.000168 14 H -0.035492 0.597703 0.005400 0.004039 15 H -0.001959 0.005400 0.610135 0.000006 16 H -0.000168 0.004039 0.000006 0.610135 Mulliken charges: 1 1 C -0.340429 2 C -0.340429 3 C -0.041864 4 C -0.301888 5 C -0.301888 6 C -0.041864 7 H 0.134207 8 H 0.138253 9 H 0.134207 10 H 0.138253 11 H 0.149979 12 H 0.137766 13 H 0.149979 14 H 0.137766 15 H 0.123976 16 H 0.123976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067969 2 C -0.067969 3 C 0.082111 4 C -0.014142 5 C -0.014142 6 C 0.082111 APT charges: 1 1 C -0.106857 2 C -0.106857 3 C 0.069923 4 C 0.103701 5 C 0.103701 6 C 0.069923 7 H 0.017942 8 H 0.013847 9 H 0.017942 10 H 0.013847 11 H -0.043762 12 H -0.041186 13 H -0.043762 14 H -0.041186 15 H -0.013608 16 H -0.013608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075068 2 C -0.075068 3 C 0.056315 4 C 0.018754 5 C 0.018754 6 C 0.056315 Electronic spatial extent (au): = 926.1733 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= -38.3704 YY= -35.7654 ZZ= -40.5824 XY= 0.0906 XZ= -1.1405 YZ= 0.1429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1310 YY= 2.4740 ZZ= -2.3430 XY= 0.0906 XZ= -1.1405 YZ= 0.1429 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= -1037.7212 YYYY= -100.2047 ZZZZ= -84.1717 XXXY= 7.7164 XXXZ= -29.8260 YYYX= -0.1837 YYYZ= 0.9489 ZZZX= -2.5953 ZZZY= 1.9169 XXYY= -187.2017 XXZZ= -216.0720 YYZZ= -33.3642 XXYZ= -1.5031 YYXZ= -1.1342 ZZXY= 0.5742 N-N= 2.114890366955D+02 E-N=-9.649447289153D+02 KE= 2.322230948777D+02 Symmetry AG KE= 1.176805956512D+02 Symmetry AU KE= 1.145424992264D+02 Exact polarizability: 93.240 -8.447 58.903 -9.318 1.283 37.738 Approx polarizability: 117.369 -19.474 87.837 -15.764 4.526 53.887 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 --- -15.0869 -11.3778 0.0004 0.0008 0.0012 3.4768 Low frequencies --- 72.8671 80.3810 120.0722 Diagonal vibrational polarizability: 1.5798878 0.9602304 3.7943212 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 72.8671 80.3810 120.0679 Red. masses -- 2.7261 2.6649 2.4718 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0194 0.1179 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.22 0.04 0.18 0.01 -0.13 -0.02 -0.10 2 6 0.05 -0.01 0.22 0.04 0.18 0.01 0.13 0.02 0.10 3 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.04 -0.13 4 6 -0.03 0.01 -0.13 0.01 -0.18 -0.05 0.06 -0.09 -0.10 5 6 -0.03 0.01 -0.13 0.01 -0.18 -0.05 -0.06 0.09 0.10 6 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.04 0.13 7 1 0.10 0.00 0.45 0.19 0.18 -0.11 0.23 0.02 0.27 8 1 0.07 -0.02 0.26 -0.02 0.33 0.10 0.10 0.07 0.12 9 1 0.10 0.00 0.45 0.19 0.18 -0.11 -0.23 -0.02 -0.27 10 1 0.07 -0.02 0.26 -0.02 0.33 0.10 -0.10 -0.07 -0.12 11 1 -0.05 0.02 -0.14 -0.05 -0.30 -0.03 0.19 -0.25 -0.01 12 1 -0.04 0.01 -0.11 0.11 -0.18 -0.15 0.06 -0.10 -0.29 13 1 -0.05 0.02 -0.14 -0.05 -0.30 -0.03 -0.19 0.25 0.01 14 1 -0.04 0.01 -0.11 0.11 -0.18 -0.15 -0.06 0.10 0.29 15 1 -0.07 -0.01 -0.32 -0.19 0.01 0.17 0.05 0.04 0.28 16 1 -0.07 -0.01 -0.32 -0.19 0.01 0.17 -0.05 -0.04 -0.28 4 5 6 AU AG AG Frequencies -- 220.0178 348.8583 394.3628 Red. masses -- 1.7676 2.4945 1.9802 Frc consts -- 0.0504 0.1789 0.1814 IR Inten -- 0.1595 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 -0.16 0.01 0.02 -0.08 -0.05 0.04 2 6 -0.01 -0.04 0.03 0.16 -0.01 -0.02 0.08 0.05 -0.04 3 6 0.04 0.02 0.10 0.17 0.01 0.04 -0.03 -0.15 0.02 4 6 -0.02 0.04 -0.13 0.07 0.08 0.00 -0.06 -0.03 0.08 5 6 -0.02 0.04 -0.13 -0.07 -0.08 0.00 0.06 0.03 -0.08 6 6 0.04 0.02 0.10 -0.17 -0.01 -0.04 0.03 0.15 -0.02 7 1 -0.17 -0.05 -0.27 0.11 -0.01 -0.28 0.38 0.06 0.01 8 1 0.08 -0.10 0.27 0.21 0.01 0.18 -0.08 0.29 -0.14 9 1 -0.17 -0.05 -0.27 -0.11 0.01 0.28 -0.38 -0.06 -0.01 10 1 0.08 -0.10 0.27 -0.21 -0.01 -0.18 0.08 -0.29 0.14 11 1 -0.10 -0.05 -0.13 0.11 0.22 -0.04 -0.09 0.17 0.00 12 1 -0.03 0.03 -0.21 0.05 0.09 0.16 -0.23 -0.04 0.24 13 1 -0.10 -0.05 -0.13 -0.11 -0.22 0.04 0.09 -0.17 0.00 14 1 -0.03 0.03 -0.21 -0.05 -0.09 -0.16 0.23 0.04 -0.24 15 1 0.17 0.02 0.41 -0.29 -0.01 -0.29 0.12 0.15 0.09 16 1 0.17 0.02 0.41 0.29 0.01 0.29 -0.12 -0.15 -0.09 7 8 9 AU AG AU Frequencies -- 461.7964 625.7122 669.4798 Red. masses -- 1.9588 1.5569 1.4835 Frc consts -- 0.2461 0.3591 0.3918 IR Inten -- 2.8936 0.0000 20.0264 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 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 3 6 0.00 0.13 -0.01 -0.08 -0.04 -0.11 0.04 -0.01 0.12 4 6 0.10 -0.06 0.00 -0.03 0.01 -0.04 -0.03 0.03 -0.05 5 6 0.10 -0.06 0.00 0.03 -0.01 0.04 -0.03 0.03 -0.05 6 6 0.00 0.13 -0.01 0.08 0.04 0.11 0.04 -0.01 0.12 7 1 -0.33 -0.03 0.18 -0.05 0.01 -0.31 0.14 0.00 0.28 8 1 0.00 -0.26 -0.10 0.05 0.08 0.49 -0.13 0.03 -0.47 9 1 -0.33 -0.03 0.18 0.05 -0.01 0.31 0.14 0.00 0.28 10 1 0.00 -0.26 -0.10 -0.05 -0.08 -0.49 -0.13 0.03 -0.47 11 1 0.06 -0.27 0.05 0.09 0.19 -0.06 -0.18 -0.13 -0.04 12 1 0.30 -0.05 -0.18 -0.11 0.01 0.11 -0.06 0.02 -0.20 13 1 0.06 -0.27 0.05 -0.09 -0.19 0.06 -0.18 -0.13 -0.04 14 1 0.30 -0.05 -0.18 0.11 -0.01 -0.11 -0.06 0.02 -0.20 15 1 -0.03 0.13 -0.10 0.03 0.03 -0.23 -0.01 -0.02 -0.21 16 1 -0.03 0.13 -0.10 -0.03 -0.03 0.23 -0.01 -0.02 -0.21 10 11 12 AU AU AG Frequencies -- 787.8856 938.1689 938.6603 Red. masses -- 1.2181 2.0454 1.3485 Frc consts -- 0.4455 1.0607 0.7000 IR Inten -- 4.0265 8.8996 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.11 0.03 0.02 -0.01 0.01 -0.11 2 6 -0.02 0.01 0.00 0.11 0.03 0.02 0.01 -0.01 0.11 3 6 0.01 0.01 0.04 0.06 0.06 -0.04 -0.02 -0.01 -0.02 4 6 0.04 -0.05 -0.05 -0.14 -0.06 0.04 0.01 0.03 -0.02 5 6 0.04 -0.05 -0.05 -0.14 -0.06 0.04 -0.01 -0.03 0.02 6 6 0.01 0.01 0.04 0.06 0.06 -0.04 0.02 0.01 0.02 7 1 -0.10 0.01 0.05 -0.32 0.01 -0.13 -0.02 -0.02 -0.46 8 1 0.00 -0.06 -0.10 0.26 -0.36 -0.25 -0.20 0.09 -0.46 9 1 -0.10 0.01 0.05 -0.32 0.01 -0.13 0.02 0.02 0.46 10 1 0.00 -0.06 -0.10 0.26 -0.36 -0.25 0.20 -0.09 0.46 11 1 -0.16 0.39 -0.26 -0.16 -0.07 0.04 0.02 0.00 -0.01 12 1 0.04 -0.03 0.46 -0.18 -0.07 0.04 0.05 0.03 -0.04 13 1 -0.16 0.39 -0.26 -0.16 -0.07 0.04 -0.02 0.00 0.01 14 1 0.04 -0.03 0.46 -0.18 -0.07 0.04 -0.05 -0.03 0.04 15 1 -0.09 0.01 0.00 -0.04 0.07 0.02 -0.06 0.01 0.00 16 1 -0.09 0.01 0.00 -0.04 0.07 0.02 0.06 -0.01 0.00 13 14 15 AU AG AG Frequencies -- 940.1265 941.6993 1002.0157 Red. masses -- 1.4021 1.4217 1.8526 Frc consts -- 0.7301 0.7428 1.0960 IR Inten -- 64.7010 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 2 6 0.00 -0.01 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 3 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.04 0.06 4 6 0.04 0.02 -0.01 0.00 -0.10 0.04 0.15 -0.03 -0.08 5 6 0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 0.03 0.08 6 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.04 -0.06 7 1 -0.04 -0.01 -0.47 -0.38 0.03 -0.07 0.02 0.02 0.24 8 1 -0.21 0.09 -0.44 0.21 -0.32 -0.16 -0.14 0.07 -0.15 9 1 -0.04 -0.01 -0.47 0.38 -0.03 0.07 -0.02 -0.02 -0.24 10 1 -0.21 0.09 -0.44 -0.21 0.32 0.16 0.14 -0.07 0.15 11 1 0.06 0.02 0.00 0.04 0.11 -0.01 0.38 0.30 -0.10 12 1 0.05 0.02 -0.02 -0.19 -0.11 0.19 0.03 -0.02 0.22 13 1 0.06 0.02 0.00 -0.04 -0.11 0.01 -0.38 -0.30 0.10 14 1 0.05 0.02 -0.02 0.19 0.11 -0.19 -0.03 0.02 -0.22 15 1 0.02 -0.02 0.01 0.23 -0.03 -0.07 0.14 0.04 -0.21 16 1 0.02 -0.02 0.01 -0.23 0.03 0.07 -0.14 -0.04 0.21 16 17 18 AG AU AG Frequencies -- 1033.7829 1035.9712 1042.6947 Red. masses -- 2.5088 1.0877 1.3171 Frc consts -- 1.5797 0.6878 0.8437 IR Inten -- 0.0000 19.7553 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 2 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 -0.02 0.01 -0.09 4 6 0.15 -0.05 0.21 -0.01 0.00 0.01 0.00 0.00 0.07 5 6 -0.15 0.05 -0.21 -0.01 0.00 0.01 0.00 0.00 -0.07 6 6 0.02 0.01 0.02 0.02 0.02 0.05 0.02 -0.01 0.09 7 1 0.02 -0.02 -0.27 -0.01 -0.02 -0.34 0.10 0.00 0.28 8 1 -0.03 0.10 0.25 0.03 0.05 0.24 -0.05 0.00 -0.18 9 1 -0.02 0.02 0.27 -0.01 -0.02 -0.34 -0.10 0.00 -0.28 10 1 0.03 -0.10 -0.25 0.03 0.05 0.24 0.05 0.00 0.18 11 1 0.15 -0.16 0.24 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 12 1 0.34 -0.04 0.11 0.08 0.01 0.03 0.05 -0.01 -0.06 13 1 -0.15 0.16 -0.24 -0.11 -0.05 -0.01 0.03 0.09 -0.08 14 1 -0.34 0.04 -0.11 0.08 0.01 0.03 -0.05 0.01 0.06 15 1 0.03 0.01 0.22 -0.05 0.00 -0.54 -0.19 -0.02 -0.55 16 1 -0.03 -0.01 -0.22 -0.05 0.00 -0.54 0.19 0.02 0.55 19 20 21 AU AG AU Frequencies -- 1067.9067 1203.2069 1250.9068 Red. masses -- 1.3466 2.0975 1.4164 Frc consts -- 0.9048 1.7891 1.3059 IR Inten -- 9.5836 0.0000 0.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.05 0.05 -0.01 -0.04 -0.03 0.01 2 6 0.01 0.05 -0.01 -0.05 -0.05 0.01 -0.04 -0.03 0.01 3 6 -0.02 -0.07 0.04 0.06 0.13 -0.02 0.06 0.08 0.02 4 6 0.06 0.04 -0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.03 5 6 0.06 0.04 -0.02 0.02 0.15 0.01 -0.03 -0.07 -0.03 6 6 -0.02 -0.07 0.04 -0.06 -0.13 0.02 0.06 0.08 0.02 7 1 -0.29 0.04 -0.01 0.26 -0.04 -0.06 0.14 -0.02 -0.02 8 1 0.13 -0.17 0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01 9 1 -0.29 0.04 -0.01 -0.26 0.04 0.06 0.14 -0.02 -0.02 10 1 0.13 -0.17 0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01 11 1 0.30 0.06 0.04 -0.07 0.14 -0.12 0.45 0.11 0.07 12 1 -0.27 0.00 -0.13 -0.24 -0.15 0.26 -0.42 -0.10 0.04 13 1 0.30 0.06 0.04 0.07 -0.14 0.12 0.45 0.11 0.07 14 1 -0.27 0.00 -0.13 0.24 0.15 -0.26 -0.42 -0.10 0.04 15 1 -0.40 -0.07 -0.09 -0.29 -0.13 0.07 0.07 0.08 -0.07 16 1 -0.40 -0.07 -0.09 0.29 0.13 -0.07 0.07 0.08 -0.07 22 23 24 AU AG AG Frequencies -- 1288.9321 1323.0854 1338.9949 Red. masses -- 1.2804 1.1078 1.2604 Frc consts -- 1.2533 1.1426 1.3315 IR Inten -- 6.4619 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 0.03 0.01 -0.01 0.07 0.00 2 6 -0.01 -0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 0.00 3 6 0.02 0.03 -0.04 -0.02 0.01 -0.01 0.02 0.06 0.00 4 6 0.08 0.00 0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 5 6 0.08 0.00 0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 6 6 0.02 0.03 -0.04 0.02 -0.01 0.01 -0.02 -0.06 0.00 7 1 0.07 -0.02 -0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 8 1 -0.06 0.08 0.06 0.04 -0.06 0.00 -0.03 0.02 0.01 9 1 0.07 -0.02 -0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 10 1 -0.06 0.08 0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01 11 1 -0.44 -0.04 -0.11 -0.45 0.02 -0.20 0.18 -0.03 0.11 12 1 -0.45 -0.06 -0.14 0.35 0.02 0.16 -0.22 0.01 -0.14 13 1 -0.44 -0.04 -0.11 0.45 -0.02 0.20 -0.18 0.03 -0.11 14 1 -0.45 -0.06 -0.14 -0.35 -0.02 -0.16 0.22 -0.01 0.14 15 1 -0.18 0.03 0.07 0.26 -0.02 -0.10 0.53 -0.08 -0.12 16 1 -0.18 0.03 0.07 -0.26 0.02 0.10 -0.53 0.08 0.12 25 26 27 AU AG AG Frequencies -- 1343.0395 1384.2249 1473.6938 Red. masses -- 1.2403 1.4035 1.1814 Frc consts -- 1.3181 1.5845 1.5117 IR Inten -- 1.3913 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 -0.01 0.00 0.01 -0.02 0.00 2 6 0.03 -0.07 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 3 6 -0.01 0.06 0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 4 6 -0.03 0.02 -0.01 0.12 0.03 0.02 0.03 -0.01 0.01 5 6 -0.03 0.02 -0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 6 6 -0.01 0.06 0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 7 1 0.30 -0.07 -0.07 -0.14 0.01 0.01 0.39 0.02 -0.11 8 1 0.03 -0.06 -0.02 -0.07 0.11 0.04 0.22 -0.41 -0.05 9 1 0.30 -0.07 -0.07 0.14 -0.01 -0.01 -0.39 -0.02 0.11 10 1 0.03 -0.06 -0.02 0.07 -0.11 -0.04 -0.22 0.41 0.05 11 1 0.07 0.01 0.03 -0.41 0.00 -0.14 0.01 0.17 -0.06 12 1 0.21 0.05 0.03 -0.45 -0.03 -0.22 -0.09 -0.02 -0.19 13 1 0.07 0.01 0.03 0.41 0.00 0.14 -0.01 -0.17 0.06 14 1 0.21 0.05 0.03 0.45 0.03 0.22 0.09 0.02 0.19 15 1 -0.55 0.07 0.14 0.00 0.02 0.01 -0.17 -0.01 0.06 16 1 -0.55 0.07 0.14 0.00 -0.02 -0.01 0.17 0.01 -0.06 28 29 30 AU AG AU Frequencies -- 1476.1885 1508.7387 1523.3826 Red. masses -- 1.1822 1.1100 1.1069 Frc consts -- 1.5178 1.4886 1.5134 IR Inten -- 1.5112 0.0000 5.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 5 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 6 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 7 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 8 1 -0.23 0.43 0.05 -0.06 0.13 0.02 -0.04 0.08 0.01 9 1 -0.41 -0.02 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 10 1 -0.23 0.43 0.05 0.06 -0.13 -0.02 -0.04 0.08 0.01 11 1 -0.01 -0.11 0.04 0.02 0.46 -0.12 0.00 0.47 -0.13 12 1 0.08 0.02 0.10 0.20 -0.02 -0.44 0.16 -0.03 -0.46 13 1 -0.01 -0.11 0.04 -0.02 -0.46 0.12 0.00 0.47 -0.13 14 1 0.08 0.02 0.10 -0.20 0.02 0.44 0.16 -0.03 -0.46 15 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 16 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 31 32 33 AG AU AG Frequencies -- 1730.9416 1734.2285 3021.7458 Red. masses -- 4.4553 4.5031 1.0619 Frc consts -- 7.8648 7.9795 5.7127 IR Inten -- 0.0000 18.1386 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.06 0.22 -0.12 -0.06 0.00 0.00 0.00 2 6 -0.23 0.12 0.06 0.22 -0.12 -0.06 0.00 0.00 0.00 3 6 0.26 -0.10 -0.07 -0.27 0.10 0.07 0.00 0.00 0.00 4 6 -0.04 0.01 0.01 0.05 -0.01 -0.01 0.01 0.01 -0.05 5 6 0.04 -0.01 -0.01 0.05 -0.01 -0.01 -0.01 -0.01 0.05 6 6 -0.26 0.10 0.07 -0.27 0.10 0.07 0.00 0.00 0.00 7 1 0.31 0.17 -0.08 -0.30 -0.17 0.08 0.00 0.01 0.00 8 1 -0.02 -0.32 0.02 0.03 0.32 -0.01 0.00 0.00 0.00 9 1 -0.31 -0.17 0.08 -0.30 -0.17 0.08 0.00 -0.01 0.00 10 1 0.02 0.32 -0.02 0.03 0.32 -0.01 0.00 0.00 0.00 11 1 -0.10 -0.03 0.00 0.07 0.03 -0.01 -0.19 0.20 0.57 12 1 0.11 0.01 -0.02 -0.13 -0.02 0.01 0.04 -0.32 0.00 13 1 0.10 0.03 0.00 0.07 0.03 -0.01 0.19 -0.20 -0.57 14 1 -0.11 -0.01 0.02 -0.13 -0.02 0.01 -0.04 0.32 0.00 15 1 0.25 0.13 -0.07 0.26 0.13 -0.07 0.00 0.02 0.00 16 1 -0.25 -0.13 0.07 0.26 0.13 -0.07 0.00 -0.02 0.00 34 35 36 AU AG AU Frequencies -- 3031.3881 3060.3174 3080.3223 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7461 6.0600 6.1635 IR Inten -- 53.6384 0.0000 35.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.02 -0.05 0.01 -0.06 -0.02 0.01 -0.06 -0.03 5 6 0.01 0.02 -0.05 -0.01 0.06 0.02 0.01 -0.06 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 -0.18 0.19 0.54 -0.09 0.09 0.28 -0.11 0.11 0.34 12 1 0.04 -0.38 0.00 -0.06 0.63 -0.03 -0.06 0.58 -0.03 13 1 -0.18 0.19 0.54 0.09 -0.09 -0.28 -0.11 0.11 0.34 14 1 0.04 -0.38 0.00 0.06 -0.63 0.03 -0.06 0.58 -0.03 15 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 16 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 37 38 39 AG AU AU Frequencies -- 3135.9342 3136.9972 3155.4781 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2815 6.2551 IR Inten -- 0.0000 56.0646 14.7119 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 0.04 -0.03 -0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 -0.01 3 6 0.00 0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 7 1 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 -0.01 8 1 0.14 0.08 -0.04 0.14 0.08 -0.04 -0.34 -0.20 0.09 9 1 0.00 0.10 0.00 0.00 -0.09 0.00 -0.01 0.55 -0.01 10 1 -0.14 -0.08 0.04 0.14 0.08 -0.04 -0.34 -0.20 0.09 11 1 0.01 -0.01 -0.03 0.02 -0.01 -0.05 0.01 0.00 -0.01 12 1 0.00 -0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 0.03 0.02 -0.01 -0.05 0.01 0.00 -0.01 14 1 0.00 0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 15 1 0.01 0.68 -0.01 -0.01 -0.67 0.01 0.00 -0.16 0.00 16 1 -0.01 -0.68 0.01 -0.01 -0.67 0.01 0.00 -0.16 0.00 40 41 42 AG AG AU Frequencies -- 3155.7370 3233.8865 3233.9136 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2578 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4848 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 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 3 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 -0.55 0.01 -0.02 0.43 0.00 -0.02 0.43 0.00 8 1 0.34 0.20 -0.09 0.47 0.26 -0.13 0.47 0.26 -0.13 9 1 -0.01 0.55 -0.01 0.02 -0.43 0.00 -0.02 0.43 0.00 10 1 -0.34 -0.20 0.09 -0.47 -0.26 0.13 0.47 0.26 -0.13 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 16 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.922471351.931201372.88781 X 0.99994 -0.00090 -0.01050 Y 0.00142 0.99876 0.04980 Z 0.01044 -0.04981 0.99870 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78085 0.06407 0.06309 Rotational constants (GHZ): 16.27029 1.33494 1.31456 Zero-point vibrational energy 374118.6 (Joules/Mol) 89.41648 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.84 115.65 172.75 316.56 501.93 (Kelvin) 567.40 664.42 900.26 963.23 1133.59 1349.81 1350.52 1352.63 1354.89 1441.68 1487.38 1490.53 1500.20 1536.48 1731.14 1799.77 1854.48 1903.62 1926.51 1932.33 1991.59 2120.31 2123.90 2170.74 2191.80 2490.44 2495.16 4347.61 4361.49 4403.11 4431.89 4511.90 4513.43 4540.02 4540.40 4652.84 4652.87 Zero-point correction= 0.142494 (Hartree/Particle) Thermal correction to Energy= 0.149849 Thermal correction to Enthalpy= 0.150793 Thermal correction to Gibbs Free Energy= 0.110890 Sum of electronic and zero-point Energies= -234.469210 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.032 25.465 83.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.254 19.503 18.031 Vibration 1 0.599 1.967 4.074 Vibration 2 0.600 1.962 3.882 Vibration 3 0.609 1.933 3.099 Vibration 4 0.647 1.811 1.959 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.820 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.987248D-51 -51.005574 -117.444674 Total V=0 0.344417D+15 14.537084 33.472874 Vib (Bot) 0.207959D-63 -63.682022 -146.633275 Vib (Bot) 1 0.282927D+01 0.451675 1.040020 Vib (Bot) 2 0.256194D+01 0.408569 0.940766 Vib (Bot) 3 0.170199D+01 0.230957 0.531798 Vib (Bot) 4 0.899029D+00 -0.046226 -0.106440 Vib (Bot) 5 0.529258D+00 -0.276332 -0.636279 Vib (Bot) 6 0.453817D+00 -0.343119 -0.790060 Vib (Bot) 7 0.367771D+00 -0.434423 -1.000296 Vib (V=0) 0.725498D+02 1.860636 4.284273 Vib (V=0) 1 0.337312D+01 0.528031 1.215837 Vib (V=0) 2 0.311028D+01 0.492799 1.134712 Vib (V=0) 3 0.227391D+01 0.356774 0.821502 Vib (V=0) 4 0.152871D+01 0.184326 0.424427 Vib (V=0) 5 0.122809D+01 0.089230 0.205460 Vib (V=0) 6 0.117524D+01 0.070127 0.161473 Vib (V=0) 7 0.112069D+01 0.049485 0.113944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162424D+06 5.210651 11.997967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013631 0.000015088 -0.000005301 2 6 0.000013631 -0.000015088 0.000005301 3 6 -0.000018921 0.000006838 0.000026300 4 6 0.000012923 0.000015838 -0.000035410 5 6 -0.000012923 -0.000015838 0.000035410 6 6 0.000018921 -0.000006838 -0.000026300 7 1 -0.000002781 0.000005334 -0.000005605 8 1 -0.000009003 0.000006424 -0.000010766 9 1 0.000002781 -0.000005334 0.000005605 10 1 0.000009003 -0.000006424 0.000010766 11 1 0.000009263 0.000004097 0.000001987 12 1 -0.000001067 -0.000003925 0.000008908 13 1 -0.000009263 -0.000004097 -0.000001987 14 1 0.000001067 0.000003925 -0.000008908 15 1 -0.000008164 0.000002466 0.000017244 16 1 0.000008164 -0.000002466 -0.000017244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035410 RMS 0.000013051 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 --- 0.00052 0.00067 0.00132 0.00352 0.01123 Eigenvalues --- 0.01252 0.01448 0.02852 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08233 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14215 0.15230 0.17126 0.17254 Eigenvalues --- 0.20252 0.21385 0.24103 0.30958 0.43229 Eigenvalues --- 0.50989 0.58333 0.58573 0.69750 0.74490 Eigenvalues --- 0.81605 0.82359 0.84114 0.95198 0.96775 Eigenvalues --- 1.48123 1.48144 Angle between quadratic step and forces= 58.32 degrees. ClnCor: largest displacement from symmetrization is 1.35D-11 for atom 9. 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 0.000010 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66737 -0.00001 0.00000 -0.00008 -0.00008 5.66729 Y1 -0.41470 0.00002 0.00000 0.00003 0.00005 -0.41465 Z1 -0.23036 -0.00001 0.00000 -0.00013 -0.00019 -0.23055 X2 -5.66737 0.00001 0.00000 0.00008 0.00008 -5.66729 Y2 0.41470 -0.00002 0.00000 -0.00003 -0.00005 0.41465 Z2 0.23036 0.00001 0.00000 0.00013 0.00019 0.23055 X3 -3.55201 -0.00002 0.00000 0.00004 0.00004 -3.55197 Y3 -0.84500 0.00001 0.00000 -0.00006 -0.00007 -0.84507 Z3 -0.30698 0.00003 0.00000 0.00012 0.00015 -0.30683 X4 -1.05280 0.00001 0.00000 0.00003 0.00002 -1.05278 Y4 0.34380 0.00002 0.00000 -0.00002 -0.00002 0.34377 Z4 -0.95557 -0.00004 0.00000 -0.00007 -0.00006 -0.95562 X5 1.05280 -0.00001 0.00000 -0.00003 -0.00002 1.05278 Y5 -0.34380 -0.00002 0.00000 0.00002 0.00002 -0.34377 Z5 0.95557 0.00004 0.00000 0.00007 0.00006 0.95562 X6 3.55201 0.00002 0.00000 -0.00004 -0.00004 3.55197 Y6 0.84500 -0.00001 0.00000 0.00006 0.00007 0.84507 Z6 0.30698 -0.00003 0.00000 -0.00012 -0.00015 0.30683 X7 -5.73310 0.00000 0.00000 0.00016 0.00015 -5.73295 Y7 2.47057 0.00001 0.00000 -0.00001 -0.00003 2.47054 Z7 0.21406 -0.00001 0.00000 -0.00006 0.00000 0.21406 X8 -7.41691 -0.00001 0.00000 -0.00013 -0.00012 -7.41702 Y8 -0.55372 0.00001 0.00000 0.00019 0.00017 -0.55355 Z8 0.69892 -0.00001 0.00000 -0.00013 -0.00005 0.69886 X9 5.73310 0.00000 0.00000 -0.00016 -0.00015 5.73295 Y9 -2.47057 -0.00001 0.00000 0.00001 0.00003 -2.47054 Z9 -0.21406 0.00001 0.00000 0.00006 0.00000 -0.21406 X10 7.41691 0.00001 0.00000 0.00013 0.00012 7.41702 Y10 0.55372 -0.00001 0.00000 -0.00019 -0.00017 0.55355 Z10 -0.69892 0.00001 0.00000 0.00013 0.00005 -0.69886 X11 -0.44546 0.00001 0.00000 0.00015 0.00013 -0.44534 Y11 -0.28056 0.00000 0.00000 -0.00007 -0.00007 -0.28063 Z11 -2.84239 0.00000 0.00000 0.00000 0.00001 -2.84238 X12 -1.26118 0.00000 0.00000 -0.00002 -0.00004 -1.26122 Y12 2.40601 0.00000 0.00000 -0.00004 -0.00004 2.40596 Z12 -1.04985 0.00001 0.00000 0.00000 0.00002 -1.04983 X13 0.44546 -0.00001 0.00000 -0.00015 -0.00013 0.44534 Y13 0.28056 0.00000 0.00000 0.00007 0.00007 0.28063 Z13 2.84239 0.00000 0.00000 0.00000 -0.00001 2.84238 X14 1.26118 0.00000 0.00000 0.00002 0.00004 1.26122 Y14 -2.40601 0.00000 0.00000 0.00004 0.00004 -2.40596 Z14 1.04985 -0.00001 0.00000 0.00000 -0.00002 1.04983 X15 3.57815 -0.00001 0.00000 -0.00014 -0.00015 3.57800 Y15 2.90768 0.00000 0.00000 0.00008 0.00009 2.90777 Z15 0.26285 0.00002 0.00000 0.00024 0.00021 0.26306 X16 -3.57815 0.00001 0.00000 0.00014 0.00015 -3.57800 Y16 -2.90768 0.00000 0.00000 -0.00008 -0.00009 -2.90777 Z16 -0.26285 -0.00002 0.00000 -0.00024 -0.00021 -0.26306 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.480821D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|HD1311|06-Fe b-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,2.999043,-0.21945,-0.121901|C,-2.999043,0.21945,0.121901|C,-1. 879643,-0.447153,-0.162447|C,-0.55712,0.181929,-0.505664|C,0.55712,-0. 181929,0.505664|C,1.879643,0.447153,0.162447|H,-3.033828,1.307367,0.11 3276|H,-3.924858,-0.293017,0.369851|H,3.033828,-1.307367,-0.113276|H,3 .924858,0.293017,-0.369851|H,-0.235728,-0.148464,-1.504128|H,-0.667387 ,1.273204,-0.555556|H,0.235728,0.148464,1.504128|H,0.667387,-1.273204, 0.555556|H,1.893476,1.53868,0.139094|H,-1.893476,-1.53868,-0.139094||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-234.6117046|RMSD=2.184e-009|RMS F=1.305e-005|ZeroPoint=0.1424942|Thermal=0.1498487|Dipole=0.,0.,0.|Dip oleDeriv=-0.1423034,0.0571969,-0.0675794,0.0195046,0.1034015,-0.029956 7,-0.0462147,-0.018707,-0.2816701,-0.1423034,0.0571969,-0.0675794,0.01 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SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 14:12:50 2014.