Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_frequency_0.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temp=0.001 -------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-1000/1,3; 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; ------------------------------------------------------------------ 1,5-hexadiene (anti2) - Frequency Analysis - 0K - better basis set ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99918 -0.20317 -0.15031 C -1.87946 0.44105 0.18056 H -3.03688 -1.28939 -0.20994 H -3.9224 0.32655 -0.37009 H -1.89032 1.53193 0.22552 C -0.5603 -0.21214 0.4901 H -0.2436 0.05323 1.50923 H -0.67351 -1.30407 0.47002 C 0.5603 0.21214 -0.4901 H 0.2436 -0.05323 -1.50923 H 0.67351 1.30407 -0.47002 C 1.87946 -0.44105 -0.18056 C 2.99918 0.20317 0.15031 H 1.89032 -1.53193 -0.22552 H 3.9224 -0.32655 0.37009 H 3.03688 1.28939 0.20994 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 -2.999179 -0.203169 -0.150315 2 6 0 -1.879456 0.441046 0.180564 3 1 0 -3.036880 -1.289388 -0.209939 4 1 0 -3.922398 0.326549 -0.370088 5 1 0 -1.890323 1.531934 0.225518 6 6 0 -0.560298 -0.212145 0.490095 7 1 0 -0.243596 0.053230 1.509230 8 1 0 -0.673512 -1.304075 0.470024 9 6 0 0.560298 0.212145 -0.490095 10 1 0 0.243596 -0.053230 -1.509230 11 1 0 0.673512 1.304075 -0.470024 12 6 0 1.879456 -0.441046 -0.180564 13 6 0 2.999179 0.203169 0.150315 14 1 0 1.890323 -1.531934 -0.225518 15 1 0 3.922398 -0.326549 0.370088 16 1 0 3.036880 1.289388 0.209939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.088507 2.118142 0.000000 4 H 1.086846 2.118948 1.849606 0.000000 5 H 2.093178 1.091868 3.076374 2.436602 0.000000 6 C 2.521576 1.504209 2.789975 3.511954 2.209248 7 H 3.226928 2.142847 3.544094 4.140063 2.558553 8 H 2.646798 2.140919 2.459283 3.730949 3.095700 9 C 3.599696 2.540586 3.908040 4.485761 2.873933 10 H 3.519193 2.758090 3.738685 4.335595 3.174225 11 H 3.982795 2.772315 4.534391 4.699780 2.666261 12 C 4.884524 3.877876 4.989079 5.855479 4.274200 13 C 6.019617 4.884524 6.228284 6.942209 5.067396 14 H 5.067396 4.274200 4.933194 6.104309 4.887127 15 H 6.942209 5.855479 7.049471 7.906657 6.104309 16 H 6.228284 4.989079 6.611879 7.049471 4.933194 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762683 0.000000 9 C 1.548073 2.160741 2.177851 0.000000 10 H 2.160741 3.059377 2.514587 1.099709 0.000000 11 H 2.177851 2.514587 3.082305 1.097967 1.762683 12 C 2.540586 2.758090 2.772315 1.504209 2.142847 13 C 3.599696 3.519193 3.982795 2.521576 3.226928 14 H 2.873933 3.174225 2.666261 2.209248 2.558553 15 H 4.485761 4.335595 4.699780 3.511954 4.140063 16 H 3.908040 3.738685 4.534391 2.789975 3.544094 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646798 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459283 2.118142 1.088507 3.076374 1.849606 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 -2.999179 -0.203169 -0.150315 2 6 0 -1.879456 0.441046 0.180564 3 1 0 -3.036880 -1.289388 -0.209939 4 1 0 -3.922398 0.326549 -0.370088 5 1 0 -1.890323 1.531934 0.225518 6 6 0 -0.560298 -0.212145 0.490095 7 1 0 -0.243596 0.053230 1.509230 8 1 0 -0.673512 -1.304075 0.470024 9 6 0 0.560298 0.212145 -0.490095 10 1 0 0.243596 -0.053230 -1.509230 11 1 0 0.673512 1.304075 -0.470024 12 6 0 1.879456 -0.441046 -0.180564 13 6 0 2.999179 0.203169 0.150315 14 1 0 1.890323 -1.531934 -0.225518 15 1 0 3.922398 -0.326549 0.370088 16 1 0 3.036880 1.289388 0.209939 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2774884 1.3347685 1.3143431 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 211.4860843617 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) = -234.611710350 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 1.23D+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= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.74D-11 8.88D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.16D-13 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 159 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 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24367 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30959 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51945 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.684987 0.368717 0.365378 -0.047489 -0.032343 2 C 0.684987 4.770391 -0.035268 -0.024702 0.367101 0.388362 3 H 0.368717 -0.035268 0.574892 -0.043773 0.006120 -0.012413 4 H 0.365378 -0.024702 -0.043773 0.568439 -0.008201 0.004904 5 H -0.047489 0.367101 0.006120 -0.008201 0.610143 -0.056900 6 C -0.032343 0.388362 -0.012413 0.004904 -0.056900 5.054532 7 H 0.000816 -0.032391 0.000154 -0.000207 -0.001951 0.363104 8 H -0.006775 -0.037947 0.007093 0.000054 0.005400 0.367802 9 C -0.001595 -0.041030 0.000191 -0.000103 -0.002107 0.351930 10 H 0.001651 0.000502 0.000066 -0.000051 -0.000168 -0.044005 11 H 0.000082 -0.002065 0.000020 0.000005 0.004042 -0.038447 12 C -0.000045 0.003959 -0.000008 0.000002 0.000030 -0.041030 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 3 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 4 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351930 -0.044005 -0.038447 -0.041030 7 H 0.596272 -0.035495 -0.044005 0.006301 -0.004591 0.000502 8 H -0.035495 0.597703 -0.038447 -0.004591 0.005351 -0.002065 9 C -0.044005 -0.038447 5.054532 0.363104 0.367802 0.388362 10 H 0.006301 -0.004591 0.363104 0.596272 -0.035495 -0.032391 11 H -0.004591 0.005351 0.367802 -0.035495 0.597703 -0.037947 12 C 0.000502 -0.002065 0.388362 -0.032391 -0.037947 4.770391 13 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 14 H -0.000168 0.004042 -0.056900 -0.001951 0.005400 0.367101 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001595 -0.002107 -0.000103 0.000191 7 H 0.001651 -0.000168 -0.000051 0.000066 8 H 0.000082 0.004042 0.000005 0.000020 9 C -0.032343 -0.056900 0.004904 -0.012413 10 H 0.000816 -0.001951 -0.000207 0.000154 11 H -0.006775 0.005400 0.000054 0.007093 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365378 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 C -0.041878 3 H 0.134209 4 H 0.138254 5 H 0.123972 6 C -0.301882 7 H 0.149993 8 H 0.137768 9 C -0.301882 10 H 0.149993 11 H 0.137768 12 C -0.041878 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 13 C -0.067972 APT charges: 1 1 C -0.106842 2 C 0.069917 3 H 0.017947 4 H 0.013839 5 H -0.013614 6 C 0.103726 7 H -0.043795 8 H -0.041179 9 C 0.103726 10 H -0.043795 11 H -0.041179 12 C 0.069917 13 C -0.106842 14 H -0.013614 15 H 0.013839 16 H 0.017947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075055 2 C 0.056303 6 C 0.018752 9 C 0.018752 12 C 0.056303 13 C -0.075056 Electronic spatial extent (au): = 926.2723 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2951 XY= -0.1567 XZ= 1.1432 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= -1038.5356 YYYY= -100.4547 ZZZZ= -83.7465 XXXY= -8.2915 XXXZ= 27.3129 YYYX= 1.1986 YYYZ= 0.9524 ZZZX= -0.3382 ZZZY= 0.9004 XXYY= -187.1082 XXZZ= -215.9071 YYZZ= -33.4081 XXYZ= 0.2012 YYXZ= 0.4449 ZZXY= -0.0973 N-N= 2.114860843617D+02 E-N=-9.649387548654D+02 KE= 2.322231097704D+02 Symmetry AG KE= 1.176807157815D+02 Symmetry AU KE= 1.145423939890D+02 Exact polarizability: 93.187 7.739 58.616 10.107 2.603 38.075 Approx polarizability: 117.304 18.329 87.031 17.278 6.649 54.751 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 --- -9.5136 -0.0009 -0.0004 0.0001 3.6438 12.9531 Low frequencies --- 74.2860 81.0003 121.4106 Diagonal vibrational polarizability: 1.5823383 0.9491798 3.7883746 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 -- 74.2860 81.0003 121.4038 Red. masses -- 2.7380 2.6590 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 0.13 -0.01 -0.10 2 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 3 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 4 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.17 -0.06 0.02 0.29 6 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 8 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 9 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 11 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 6 -0.06 -0.02 0.22 -0.04 0.18 0.02 -0.13 0.01 0.10 14 1 0.07 0.01 -0.31 0.19 -0.01 0.17 0.06 -0.02 -0.29 15 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 16 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.6668 348.8496 394.4844 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 3 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 4 1 -0.08 -0.12 0.26 0.21 0.00 -0.18 -0.08 -0.30 0.12 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 8 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 9 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 10 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 11 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 14 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 15 1 -0.08 -0.12 0.26 -0.21 0.00 0.18 0.08 0.30 -0.12 16 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 462.2735 625.6959 669.5176 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0037 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 0.00 0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 3 1 0.33 -0.04 0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 4 1 0.00 -0.26 -0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 5 1 0.04 0.13 -0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 6 6 -0.10 -0.06 -0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 7 1 -0.06 -0.28 0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 8 1 -0.30 -0.04 -0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 9 6 -0.10 -0.06 -0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 10 1 -0.06 -0.28 0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 11 1 -0.30 -0.04 -0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 12 6 0.00 0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 13 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 0.04 0.13 -0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 15 1 0.00 -0.26 -0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 16 1 0.33 -0.04 0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.3949 938.1553 938.4378 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0248 12.7529 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 0.03 0.01 0.02 -0.11 2 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.03 3 1 0.10 0.01 0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 4 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 5 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 6 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 7 1 0.16 0.40 -0.23 0.15 -0.07 0.04 0.02 0.00 0.01 8 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 0.05 -0.03 0.03 9 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 10 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 11 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.03 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.03 13 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 14 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 0.20 0.11 -0.46 16 1 0.10 0.01 0.05 0.32 0.02 -0.17 0.03 0.01 -0.46 13 14 15 AU AG AG Frequencies -- 939.9578 941.3954 1002.2014 Red. masses -- 1.4281 1.4210 1.8521 Frc consts -- 0.7434 0.7420 1.0960 IR Inten -- 60.9094 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 0.02 -0.05 0.06 3 1 0.02 0.02 -0.47 -0.38 -0.03 0.06 -0.02 0.00 0.24 4 1 0.23 0.14 -0.42 0.21 0.31 0.18 0.14 0.08 -0.15 5 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 0.14 -0.05 0.21 6 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 -0.07 0.02 -0.01 0.04 -0.11 0.00 -0.38 0.31 -0.09 8 1 -0.06 0.03 -0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 9 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 -0.07 0.02 -0.01 -0.04 0.11 0.00 0.38 -0.31 0.09 11 1 -0.06 0.03 -0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 6 0.01 -0.02 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.02 0.07 -0.14 0.05 -0.21 15 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 -0.14 -0.08 0.15 16 1 0.02 0.02 -0.47 0.38 0.03 -0.06 0.02 0.00 -0.24 16 17 18 AG AU AG Frequencies -- 1033.8818 1035.8370 1042.5864 Red. masses -- 2.4988 1.0877 1.3198 Frc consts -- 1.5737 0.6876 0.8453 IR Inten -- 0.0000 19.7092 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 -0.01 0.01 2 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 3 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 4 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 5 1 0.04 0.00 -0.22 0.05 0.04 -0.54 -0.20 -0.02 0.55 6 6 -0.15 -0.07 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 1 -0.15 -0.17 0.23 0.11 -0.05 -0.01 0.03 -0.09 0.08 8 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 0.00 -0.06 9 6 0.15 0.07 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 10 1 0.15 0.17 -0.23 0.11 -0.05 -0.01 -0.03 0.09 -0.08 11 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 14 1 -0.04 0.00 0.22 0.05 0.04 -0.54 0.20 0.02 -0.55 15 1 -0.03 -0.09 -0.26 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1508 1203.2404 1250.6557 Red. masses -- 1.3465 2.0967 1.4148 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5891 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 3 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 4 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 5 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 8 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 9 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 10 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 11 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 15 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1289.2032 1323.3468 1338.6749 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 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 0.01 2 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.02 -0.06 0.00 3 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 0.25 0.06 0.07 4 1 0.06 0.08 0.07 0.04 0.06 0.01 -0.03 -0.02 -0.01 5 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 -0.53 -0.07 -0.13 6 6 -0.08 -0.01 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 7 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 0.18 0.04 -0.11 8 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 -0.23 -0.02 0.14 9 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 10 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 -0.18 -0.04 0.11 11 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 0.23 0.02 -0.14 12 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 -0.01 -0.07 -0.01 14 1 0.18 0.03 0.07 0.26 0.01 0.10 0.53 0.07 0.13 15 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1342.6148 1384.5584 1473.7686 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 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 0.01 -0.01 -0.02 -0.01 2 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 3 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 4 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 5 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 6 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 8 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 9 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 10 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 11 1 -0.21 0.05 0.03 -0.45 0.02 0.21 0.09 -0.01 -0.19 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 14 1 0.55 0.06 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 15 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.08 16 1 -0.30 -0.06 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 28 29 30 AU AG AU Frequencies -- 1476.1865 1509.2475 1523.6872 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 4 1 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 5 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 6 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 7 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 8 1 0.08 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 9 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 10 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 11 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 15 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 16 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1731.0697 1734.3113 3021.8667 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1304 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 2 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 3 1 -0.31 0.18 -0.07 0.30 -0.17 0.07 0.00 0.01 0.00 4 1 0.02 -0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 5 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 6 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 7 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 8 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 9 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 10 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 11 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 14 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 16 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.4716 3060.2641 3080.2247 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5913 0.0000 35.8012 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 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 8 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 11 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8351 3136.9256 3155.4698 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1507 14.7130 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 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 4 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 5 1 -0.01 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 15 1 -0.14 0.09 -0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 AG AG AU Frequencies -- 3155.7275 3233.8742 3233.9015 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.01 -0.55 -0.03 0.02 0.42 0.02 -0.02 -0.43 -0.02 4 1 -0.34 0.21 -0.08 -0.47 0.27 -0.11 0.47 -0.27 0.11 5 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 16 1 0.01 0.55 0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 0.001 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.873441352.100551373.11267 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01142 Z -0.00550 0.01140 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78120 0.06406 0.06308 Rotational constants (GHZ): 16.27749 1.33477 1.31434 Zero-point vibrational energy 374151.8 (Joules/Mol) 89.42443 (Kcal/Mol) Vibrational temperatures: 106.88 116.54 174.67 317.49 501.92 (Kelvin) 567.57 665.11 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.52 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1904.00 1926.05 1931.72 1992.07 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.142507 Thermal correction to Enthalpy= 0.142507 Thermal correction to Gibbs Free Energy= 0.142507 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.469203 Sum of electronic and thermal Enthalpies= -234.469203 Sum of electronic and thermal Free Energies= -234.469203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.424 5.962 -34.245 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.751 Vibrational 89.424 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.221324 -21.232884 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.997621D-03 -3.001034 -6.910137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014700 0.000014358 -0.000004989 2 6 -0.000021802 -0.000004987 -0.000028511 3 1 -0.000002410 -0.000006180 0.000004983 4 1 -0.000009592 -0.000008359 0.000009688 5 1 0.000008539 0.000000273 0.000017522 6 6 0.000012854 -0.000019306 0.000038640 7 1 0.000008115 -0.000003906 -0.000001767 8 1 -0.000000798 0.000004385 -0.000008715 9 6 -0.000012854 0.000019306 -0.000038640 10 1 -0.000008115 0.000003906 0.000001767 11 1 0.000000798 -0.000004385 0.000008715 12 6 0.000021802 0.000004987 0.000028511 13 6 -0.000014700 -0.000014358 0.000004989 14 1 -0.000008539 -0.000000273 -0.000017522 15 1 0.000009592 0.000008359 -0.000009688 16 1 0.000002410 0.000006180 -0.000004983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038640 RMS 0.000013958 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13023 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43242 Eigenvalues --- 0.50994 0.58334 0.58604 0.69773 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 63.92 degrees. ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66763 0.00001 0.00000 0.00010 0.00010 -5.66752 Y1 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z1 -0.28405 0.00000 0.00000 -0.00015 -0.00021 -0.28426 X2 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y2 0.83346 0.00000 0.00000 0.00008 0.00010 0.83355 Z2 0.34122 -0.00003 0.00000 -0.00008 -0.00011 0.34110 X3 -5.73887 0.00000 0.00000 0.00022 0.00021 -5.73866 Y3 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z3 -0.39673 0.00000 0.00000 -0.00001 -0.00006 -0.39679 X4 -7.41226 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y4 0.61709 -0.00001 0.00000 -0.00022 -0.00019 0.61690 Z4 -0.69937 0.00001 0.00000 0.00009 0.00002 -0.69935 X5 -3.57219 0.00001 0.00000 0.00013 0.00014 -3.57205 Y5 2.89494 0.00000 0.00000 0.00007 0.00009 2.89502 Z5 0.42617 0.00002 0.00000 0.00034 0.00031 0.42647 X6 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y6 -0.40090 -0.00002 0.00000 0.00004 0.00004 -0.40085 Z6 0.92615 0.00004 0.00000 0.00010 0.00009 0.92624 X7 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46017 Y7 0.10059 0.00000 0.00000 0.00014 0.00014 0.10073 Z7 2.85203 0.00000 0.00000 0.00002 0.00002 2.85205 X8 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y8 -2.46434 0.00000 0.00000 0.00006 0.00007 -2.46428 Z8 0.88822 -0.00001 0.00000 0.00008 0.00007 0.88828 X9 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y9 0.40090 0.00002 0.00000 -0.00004 -0.00004 0.40085 Z9 -0.92615 -0.00004 0.00000 -0.00010 -0.00009 -0.92624 X10 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46017 Y10 -0.10059 0.00000 0.00000 -0.00014 -0.00014 -0.10073 Z10 -2.85203 0.00000 0.00000 -0.00002 -0.00002 -2.85205 X11 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y11 2.46434 0.00000 0.00000 -0.00006 -0.00007 2.46428 Z11 -0.88822 0.00001 0.00000 -0.00008 -0.00007 -0.88828 X12 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y12 -0.83346 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z12 -0.34122 0.00003 0.00000 0.00008 0.00011 -0.34110 X13 5.66763 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y13 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z13 0.28405 0.00000 0.00000 0.00015 0.00021 0.28426 X14 3.57219 -0.00001 0.00000 -0.00013 -0.00014 3.57205 Y14 -2.89494 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z14 -0.42617 -0.00002 0.00000 -0.00034 -0.00031 -0.42647 X15 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y15 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61690 Z15 0.69937 -0.00001 0.00000 -0.00009 -0.00002 0.69935 X16 5.73887 0.00000 0.00000 -0.00022 -0.00021 5.73866 Y16 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z16 0.39673 0.00000 0.00000 0.00001 0.00006 0.39679 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.633707D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|FV611|11-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity temp=0.001||1,5-hexad iene (anti2) - Frequency Analysis - 0K - better basis set||0,1|C,-2.99 917899,-0.20316907,-0.15031469|C,-1.87945596,0.44104619,0.18056372|H,- 3.03688001,-1.28938812,-0.20993878|H,-3.92239799,0.32654876,-0.3700881 1|H,-1.89032294,1.53193423,0.2255178|C,-0.56029796,-0.21214458,0.49009 522|H,-0.24359592,0.05323028,1.50922999|H,-0.67351199,-1.30407459,0.47 002415|C,0.56029796,0.21214458,-0.49009522|H,0.24359592,-0.05323028,-1 .50922999|H,0.67351199,1.30407459,-0.47002415|C,1.87945596,-0.44104619 ,-0.18056372|C,2.99917899,0.20316907,0.15031469|H,1.89032294,-1.531934 23,-0.2255178|H,3.92239799,-0.32654876,0.37008811|H,3.03688001,1.28938 812,0.20993878||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117103|RM SD=2.451e-009|RMSF=1.396e-005|ZeroPoint=0.1425069|Thermal=0.1425069|Di 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EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:09:39 2014.