Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9188. 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 12-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypfre q.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 0.5603 0.21214 -0.4901 H 0.67351 1.30407 -0.47003 H 0.2436 -0.05324 -1.50924 C -0.5603 -0.21214 0.4901 H -0.2436 0.05324 1.50924 H -0.67351 -1.30407 0.47003 C -1.87946 0.44105 0.18057 H -1.89033 1.53193 0.22553 C 1.87946 -0.44105 -0.18057 H 1.89033 -1.53193 -0.22553 C 2.99918 0.20317 0.15032 C -2.99918 -0.20317 -0.15032 H -3.03687 -1.28939 -0.20996 H -3.9224 0.32655 -0.3701 H 3.9224 -0.32655 0.3701 H 3.03687 1.28939 0.20996 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 0.560299 0.212143 -0.490102 2 1 0 0.673514 1.304073 -0.470035 3 1 0 0.243599 -0.053237 -1.509236 4 6 0 -0.560299 -0.212143 0.490102 5 1 0 -0.243599 0.053237 1.509236 6 1 0 -0.673514 -1.304073 0.470035 7 6 0 -1.879458 0.441047 0.180567 8 1 0 -1.890329 1.531935 0.225532 9 6 0 1.879458 -0.441047 -0.180567 10 1 0 1.890329 -1.531935 -0.225532 11 6 0 2.999177 0.203169 0.150324 12 6 0 -2.999177 -0.203169 -0.150324 13 1 0 -3.036873 -1.289388 -0.209957 14 1 0 -3.922397 0.326545 -0.370099 15 1 0 3.922397 -0.326546 0.370100 16 1 0 3.036873 1.289388 0.209958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762684 0.000000 4 C 1.548081 2.177858 2.160753 0.000000 5 H 2.160753 2.514597 3.059391 1.099709 0.000000 6 H 2.177858 3.082310 2.514597 1.097967 1.762684 7 C 2.540592 2.772321 2.758102 1.504211 2.142847 8 H 2.873945 2.666275 3.174246 2.209249 2.558547 9 C 1.504211 2.140919 2.142847 2.540592 2.758101 10 H 2.209249 3.095700 2.558547 2.873945 3.174246 11 C 2.521577 2.646798 3.226933 3.599694 3.519192 12 C 3.599695 3.982795 3.519193 2.521577 3.226933 13 H 3.908033 4.534385 3.738675 2.789975 3.544100 14 H 4.485761 4.699782 4.335596 3.511956 4.140067 15 H 3.511956 3.730949 4.140067 4.485761 4.335596 16 H 2.789975 2.459282 3.544100 3.908033 3.738675 6 7 8 9 10 6 H 0.000000 7 C 2.140919 0.000000 8 H 3.095700 1.091868 0.000000 9 C 2.772321 3.877881 4.274210 0.000000 10 H 2.666275 4.274210 4.887139 1.091868 0.000000 11 C 3.982794 4.884525 5.067400 1.333519 2.093179 12 C 2.646798 1.333519 2.093179 4.884525 5.067400 13 H 2.459282 2.118141 3.076374 4.989074 4.933192 14 H 3.730949 2.118948 2.436604 5.855480 6.104313 15 H 4.699781 5.855480 6.104313 2.118949 2.436605 16 H 4.534385 4.989074 4.933192 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 C 6.019614 0.000000 13 H 6.228276 1.088508 0.000000 14 H 6.942208 1.086846 1.849606 0.000000 15 H 1.086846 6.942208 7.049466 7.906657 0.000000 16 H 1.088508 6.228276 6.611868 7.049466 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 0.560299 0.212143 -0.490102 2 1 0 0.673514 1.304073 -0.470035 3 1 0 0.243599 -0.053237 -1.509236 4 6 0 -0.560299 -0.212143 0.490102 5 1 0 -0.243599 0.053237 1.509236 6 1 0 -0.673514 -1.304073 0.470035 7 6 0 -1.879458 0.441047 0.180567 8 1 0 -1.890329 1.531935 0.225532 9 6 0 1.879458 -0.441047 -0.180567 10 1 0 1.890329 -1.531935 -0.225532 11 6 0 2.999177 0.203169 0.150324 12 6 0 -2.999177 -0.203169 -0.150324 13 1 0 -3.036873 -1.289388 -0.209957 14 1 0 -3.922397 0.326545 -0.370099 15 1 0 3.922397 -0.326545 0.370099 16 1 0 3.036873 1.289388 0.209957 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773053 1.3347676 1.3143436 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 211.4858866324 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= 1.08D+01 7.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.43D-01 1.48D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.11D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.09D-06 3.49D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.36D-09 1.37D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 9.73D-12 4.00D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.35D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.31D-15 Solved reduced A of dimension 162 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 0.24366 0.29684 0.31243 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 0.70383 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 -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 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 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.367802 0.363104 0.351929 -0.044004 -0.038447 2 H 0.367802 0.597702 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351929 -0.038447 -0.044004 5.054532 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596271 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597702 7 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 8 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 9 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 10 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 11 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 12 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 13 H 0.000191 0.000020 0.000066 -0.012413 0.000154 0.007093 14 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 15 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 16 H -0.012413 0.007093 0.000154 0.000191 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041030 -0.002107 0.388361 -0.056899 -0.032343 -0.001595 2 H -0.002065 0.004042 -0.037947 0.005400 -0.006775 0.000082 3 H 0.000502 -0.000168 -0.032391 -0.001951 0.000816 0.001651 4 C 0.388361 -0.056899 -0.041030 -0.002107 -0.001595 -0.032343 5 H -0.032391 -0.001951 0.000502 -0.000168 0.001651 0.000816 6 H -0.037947 0.005400 -0.002065 0.004042 0.000082 -0.006775 7 C 4.770392 0.367101 0.003959 0.000030 -0.000045 0.684987 8 H 0.367101 0.610143 0.000030 0.000006 0.000000 -0.047489 9 C 0.003959 0.000030 4.770392 0.367101 0.684987 -0.000045 10 H 0.000030 0.000006 0.367101 0.610143 -0.047489 0.000000 11 C -0.000045 0.000000 0.684987 -0.047489 5.007050 -0.000001 12 C 0.684987 -0.047489 -0.000045 0.000000 -0.000001 5.007050 13 H -0.035268 0.006120 -0.000008 0.000000 0.000000 0.368717 14 H -0.024702 -0.008201 0.000002 0.000000 0.000000 0.365379 15 H 0.000002 0.000000 -0.024702 -0.008201 0.365379 0.000000 16 H -0.000008 0.000000 -0.035268 0.006120 0.368717 0.000000 13 14 15 16 1 C 0.000191 -0.000103 0.004904 -0.012413 2 H 0.000020 0.000005 0.000054 0.007093 3 H 0.000066 -0.000051 -0.000207 0.000154 4 C -0.012413 0.004904 -0.000103 0.000191 5 H 0.000154 -0.000207 -0.000051 0.000066 6 H 0.007093 0.000054 0.000005 0.000020 7 C -0.035268 -0.024702 0.000002 -0.000008 8 H 0.006120 -0.008201 0.000000 0.000000 9 C -0.000008 0.000002 -0.024702 -0.035268 10 H 0.000000 0.000000 -0.008201 0.006120 11 C 0.000000 0.000000 0.365379 0.368717 12 C 0.368717 0.365379 0.000000 0.000000 13 H 0.574892 -0.043773 0.000000 0.000000 14 H -0.043773 0.568439 0.000000 0.000000 15 H 0.000000 0.000000 0.568439 -0.043773 16 H 0.000000 0.000000 -0.043773 0.574892 Mulliken charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149993 4 C -0.301883 5 H 0.149993 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 C -0.340435 13 H 0.134209 14 H 0.138254 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 -0.014121 4 C -0.014121 7 C 0.082093 9 C 0.082093 11 C -0.067972 12 C -0.067972 APT charges: 1 1 C 0.103726 2 H -0.041179 3 H -0.043794 4 C 0.103726 5 H -0.043794 6 H -0.041179 7 C 0.069916 8 H -0.013614 9 C 0.069916 10 H -0.013614 11 C -0.106842 12 C -0.106842 13 H 0.017947 14 H 0.013840 15 H 0.013840 16 H 0.017947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 4 C 0.018753 7 C 0.056302 9 C 0.056302 11 C -0.075056 12 C -0.075056 Electronic spatial extent (au): = 926.2728 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= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 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= -1038.5355 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= -8.2916 XXXZ= 27.3127 YYYX= 1.1987 YYYZ= 0.9522 ZZZX= -0.3392 ZZZY= 0.9001 XXYY= -187.1083 XXZZ= -215.9070 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114858866324D+02 E-N=-9.649383497498D+02 KE= 2.322230912283D+02 Symmetry AG KE= 1.176806966320D+02 Symmetry AU KE= 1.145423945963D+02 Exact polarizability: 93.187 7.739 58.616 10.108 2.603 38.076 Approx polarizability: 117.304 18.329 87.031 17.278 6.650 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 --- -9.4864 0.0008 0.0009 0.0012 3.7594 13.0214 Low frequencies --- 74.2854 81.0004 121.4170 Diagonal vibrational polarizability: 1.5823589 0.9491717 3.7883579 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 -- 74.2854 81.0004 121.4103 Red. masses -- 2.7380 2.6591 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 -0.04 -0.01 0.13 0.01 0.18 0.06 0.06 0.08 0.11 2 1 -0.04 -0.01 0.11 0.11 0.17 0.16 0.06 0.08 0.29 3 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 0.19 0.25 0.02 4 6 -0.04 -0.01 0.13 0.01 0.18 0.06 -0.06 -0.08 -0.11 5 1 -0.05 -0.03 0.14 -0.05 0.30 0.05 -0.19 -0.25 -0.02 6 1 -0.04 -0.01 0.11 0.11 0.17 0.16 -0.06 -0.08 -0.29 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.03 -0.13 8 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 0.06 -0.02 -0.29 9 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.03 0.13 10 1 -0.07 -0.01 0.31 -0.19 0.01 -0.17 -0.06 0.02 0.29 11 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 0.13 -0.01 -0.10 12 6 0.06 0.02 -0.22 0.04 -0.18 -0.02 -0.13 0.01 0.10 13 1 0.11 0.03 -0.44 0.18 -0.19 0.11 -0.23 0.01 0.27 14 1 0.07 0.03 -0.26 -0.02 -0.32 -0.11 -0.11 0.06 0.13 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 -- 220.6686 348.8481 394.4861 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 -0.02 -0.04 0.13 0.07 -0.09 0.00 0.06 -0.04 0.07 2 1 -0.03 -0.04 0.20 0.06 -0.08 -0.16 0.23 -0.06 0.23 3 1 -0.10 0.04 0.13 0.11 -0.22 0.02 0.09 0.17 0.01 4 6 -0.02 -0.04 0.13 -0.07 0.09 0.00 -0.06 0.04 -0.07 5 1 -0.10 0.04 0.13 -0.11 0.22 -0.02 -0.09 -0.17 -0.01 6 1 -0.03 -0.04 0.20 -0.06 0.08 0.16 -0.23 0.06 -0.23 7 6 0.04 -0.01 -0.10 -0.17 0.01 0.04 -0.02 0.15 -0.01 8 1 0.17 0.00 -0.41 -0.30 0.00 0.29 -0.12 0.14 0.10 9 6 0.04 -0.01 -0.10 0.17 -0.01 -0.04 0.02 -0.15 0.01 10 1 0.17 0.00 -0.41 0.30 0.00 -0.29 0.12 -0.14 -0.10 11 6 -0.01 0.05 -0.03 0.16 0.00 0.02 -0.08 0.05 -0.03 12 6 -0.01 0.05 -0.03 -0.16 0.00 -0.02 0.08 -0.05 0.03 13 1 -0.17 0.03 0.27 -0.11 0.01 -0.28 0.38 -0.06 -0.01 14 1 0.08 0.12 -0.26 -0.21 0.00 0.18 -0.08 -0.30 0.12 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 -- 462.2717 625.6954 669.5182 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.01 -0.03 -0.01 0.04 0.03 0.03 -0.05 2 1 0.30 0.04 0.19 -0.11 0.00 -0.11 0.06 0.03 -0.19 3 1 0.06 0.28 -0.03 0.09 -0.19 0.05 0.18 -0.13 -0.05 4 6 0.10 0.06 0.01 0.03 0.01 -0.04 0.03 0.03 -0.05 5 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 0.18 -0.13 -0.05 6 1 0.30 0.04 0.19 0.11 0.00 0.11 0.06 0.03 -0.19 7 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 -0.04 -0.02 0.12 8 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 0.01 0.00 -0.21 9 6 0.00 -0.13 0.00 -0.08 0.03 0.11 -0.04 -0.02 0.12 10 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 0.01 0.00 -0.21 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 13 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 -0.14 -0.02 0.28 14 1 0.00 0.26 0.11 -0.05 0.05 0.49 0.13 0.05 -0.47 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 -- 788.3932 938.1536 938.4382 Red. masses -- 1.2171 1.9928 1.3477 Frc consts -- 0.4457 1.0334 0.6993 IR Inten -- 4.0246 12.7210 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.01 0.03 -0.02 2 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 -0.05 0.03 -0.03 3 1 0.16 0.40 -0.23 0.15 -0.07 0.04 -0.02 0.00 -0.01 4 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.01 -0.03 0.02 5 1 0.16 0.40 -0.23 0.15 -0.07 0.04 0.02 0.00 0.01 6 1 -0.05 -0.06 0.45 0.17 -0.07 0.04 0.05 -0.03 0.03 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.03 8 1 0.09 0.01 0.00 0.04 0.06 0.02 0.05 0.01 0.00 9 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.03 10 1 0.09 0.01 0.00 0.04 0.06 0.02 -0.05 -0.01 0.00 11 6 0.02 0.01 0.00 -0.11 0.03 0.03 -0.01 -0.02 0.11 12 6 0.02 0.01 0.00 -0.11 0.03 0.03 0.01 0.02 -0.11 13 1 0.10 0.01 0.05 0.32 0.02 -0.17 -0.03 -0.01 0.46 14 1 0.00 -0.06 -0.10 -0.24 -0.32 -0.30 -0.20 -0.11 0.46 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 -- 939.9580 941.3943 1002.1995 Red. masses -- 1.4279 1.4210 1.8522 Frc consts -- 0.7433 0.7420 1.0961 IR Inten -- 60.9408 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 0.02 0.08 2 1 -0.06 0.03 -0.02 -0.19 0.12 -0.18 0.03 0.04 -0.22 3 1 -0.07 0.02 -0.01 0.04 -0.11 0.00 0.38 -0.31 0.09 4 6 -0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.02 -0.08 5 1 -0.07 0.02 -0.01 -0.04 0.11 0.00 -0.38 0.31 -0.09 6 1 -0.06 0.03 -0.02 0.19 -0.12 0.18 -0.03 -0.04 0.22 7 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.05 0.06 8 1 -0.02 -0.02 0.01 0.23 0.02 0.07 0.14 -0.05 0.21 9 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.05 -0.06 10 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.07 -0.14 0.05 -0.21 11 6 0.01 -0.02 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 12 6 0.01 -0.02 0.12 -0.06 0.05 0.02 0.06 0.01 0.00 13 1 0.02 0.02 -0.47 0.38 0.03 -0.06 -0.02 0.00 0.24 14 1 0.23 0.14 -0.42 -0.21 -0.31 -0.18 0.14 0.08 -0.15 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 -- 1033.8652 1035.8373 1042.5854 Red. masses -- 2.4999 1.0877 1.3195 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7092 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.07 2 1 -0.35 -0.04 0.11 0.08 -0.01 -0.03 -0.05 0.00 -0.06 3 1 -0.15 -0.17 0.23 -0.11 0.05 0.01 0.03 -0.09 0.08 4 6 0.15 0.07 -0.20 -0.01 0.00 -0.01 0.00 0.01 -0.07 5 1 0.15 0.17 -0.23 -0.11 0.05 0.01 -0.03 0.09 -0.08 6 1 0.35 0.04 -0.11 0.08 -0.01 -0.03 0.05 0.00 0.06 7 6 -0.02 0.01 0.02 0.02 -0.01 -0.05 -0.02 -0.01 0.09 8 1 -0.04 0.00 0.22 -0.05 -0.04 0.54 0.20 0.02 -0.55 9 6 0.02 -0.01 -0.02 0.02 -0.01 -0.05 0.02 0.01 -0.09 10 1 0.04 0.00 -0.22 -0.05 -0.04 0.54 -0.20 -0.02 0.55 11 6 0.03 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 12 6 -0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 13 1 0.02 0.00 0.27 -0.02 -0.01 0.34 0.10 0.02 -0.27 14 1 -0.03 -0.09 -0.26 0.03 -0.03 -0.24 -0.05 -0.02 0.18 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 -- 1068.1483 1203.2388 1250.6543 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5894 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 2 1 0.27 0.01 -0.13 -0.24 0.17 -0.25 -0.42 0.11 -0.03 3 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 4 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 5 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 6 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 7 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 8 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 9 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 10 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 11 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 12 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 13 1 0.29 0.04 -0.01 -0.26 -0.03 -0.07 0.14 0.02 0.02 14 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 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 -- 1289.2010 1323.3431 1338.6738 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4570 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 2 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 3 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.10 4 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 5 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.10 6 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 7 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.00 8 1 0.18 0.03 0.07 0.26 0.01 0.10 -0.53 -0.07 -0.13 9 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.00 10 1 0.18 0.03 0.07 -0.26 -0.01 -0.10 0.53 0.07 0.13 11 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 12 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.01 13 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 14 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 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 -- 1342.6147 1384.5529 1473.7680 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 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 2 1 -0.21 0.05 0.03 -0.45 0.02 0.21 0.09 -0.01 -0.19 3 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 4 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 5 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 6 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 7 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 8 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 9 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 10 1 0.55 0.06 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 11 6 -0.03 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 12 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 13 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.39 -0.03 0.11 14 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.40 0.08 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 -- 1476.1863 1509.2475 1523.6868 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5105 0.0000 5.6260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 2 1 0.08 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 3 1 -0.01 0.11 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 4 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 5 1 -0.01 0.11 -0.04 -0.02 0.47 -0.09 0.00 0.48 -0.10 6 1 0.08 -0.02 -0.11 -0.20 0.01 -0.44 -0.16 0.00 -0.46 7 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 9 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 11 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 12 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 -0.41 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 14 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 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 -- 1731.0701 1734.3116 3021.8668 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1305 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.01 -0.05 2 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 3 1 0.10 -0.03 -0.01 -0.07 0.03 -0.01 0.18 0.16 0.58 4 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 5 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 6 1 0.11 -0.02 0.02 0.13 -0.02 0.01 0.04 0.32 0.02 7 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 8 1 -0.25 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 9 6 -0.26 -0.10 -0.08 0.27 0.10 0.08 0.00 0.00 0.00 10 1 0.25 -0.13 0.06 -0.26 0.13 -0.06 0.00 -0.02 0.00 11 6 0.23 0.12 0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 12 6 -0.23 -0.12 -0.07 -0.22 -0.12 -0.07 0.00 0.00 0.00 13 1 0.31 -0.18 0.07 0.30 -0.17 0.07 0.00 -0.01 0.00 14 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 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 3060.2657 3080.2258 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5905 0.0000 35.7999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 2 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 3 1 0.17 0.15 0.55 -0.09 -0.07 -0.29 0.11 0.08 0.35 4 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 5 1 0.17 0.15 0.55 0.09 0.07 0.29 0.11 0.08 0.35 6 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 3135.8345 3136.9251 3155.4682 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1516 14.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 3 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 6 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 1 -0.01 0.67 0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 10 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 13 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 14 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 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 -- 3155.7258 3233.8730 3233.9003 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4745 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 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 9 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 11 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 12 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 13 1 -0.01 -0.55 -0.03 -0.02 -0.42 -0.02 -0.02 -0.43 -0.02 14 1 -0.34 0.21 -0.08 0.47 -0.27 0.11 0.47 -0.27 0.11 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 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 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 -- 110.874691352.101401373.11223 X 0.99998 0.00351 0.00546 Y -0.00345 0.99993 -0.01144 Z -0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27731 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.11 900.23 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 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= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942877D-51 -51.025545 -117.490659 Total V=0 0.333351D+15 14.522901 33.440216 Vib (Bot) 0.198627D-63 -63.701962 -146.679189 Vib (Bot) 1 0.277469D+01 0.443215 1.020541 Vib (Bot) 2 0.254211D+01 0.405194 0.932993 Vib (Bot) 3 0.168264D+01 0.225992 0.520367 Vib (Bot) 4 0.896132D+00 -0.047628 -0.109667 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636243 Vib (Bot) 6 0.453635D+00 -0.343293 -0.790462 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001719 Vib (V=0) 0.702237D+02 1.846484 4.251686 Vib (V=0) 1 0.331938D+01 0.521058 1.199779 Vib (V=0) 2 0.309081D+01 0.490073 1.128434 Vib (V=0) 3 0.225536D+01 0.353216 0.813310 Vib (V=0) 4 0.152618D+01 0.183607 0.422770 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013646 0.000018260 -0.000035467 2 1 0.000000584 -0.000004382 0.000008766 3 1 -0.000008810 0.000003790 0.000002480 4 6 0.000013646 -0.000018260 0.000035467 5 1 0.000008810 -0.000003790 -0.000002480 6 1 -0.000000584 0.000004382 -0.000008766 7 6 -0.000020820 -0.000004974 -0.000028168 8 1 0.000008500 0.000000215 0.000017379 9 6 0.000020820 0.000004974 0.000028168 10 1 -0.000008500 -0.000000215 -0.000017379 11 6 -0.000014466 -0.000013821 0.000004994 12 6 0.000014466 0.000013821 -0.000004994 13 1 -0.000002405 -0.000006006 0.000004955 14 1 -0.000009529 -0.000008223 0.000009686 15 1 0.000009529 0.000008223 -0.000009686 16 1 0.000002405 0.000006006 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035467 RMS 0.000013450 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 --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.17 degrees. ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y1 0.40089 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z1 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X2 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y2 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z2 -0.88824 0.00001 0.00000 -0.00005 -0.00004 -0.88828 X3 0.46034 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y3 -0.10060 0.00000 0.00000 -0.00012 -0.00012 -0.10073 Z3 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X4 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y4 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z4 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X5 -0.46034 0.00001 0.00000 0.00018 0.00015 -0.46018 Y5 0.10060 0.00000 0.00000 0.00012 0.00012 0.10073 Z5 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X6 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y6 -2.46434 0.00000 0.00000 0.00006 0.00006 -2.46428 Z6 0.88824 -0.00001 0.00000 0.00005 0.00004 0.88828 X7 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y7 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z7 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X8 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y8 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z8 0.42619 0.00002 0.00000 0.00031 0.00028 0.42647 X9 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y9 -0.83346 0.00000 0.00000 -0.00008 -0.00009 -0.83355 Z9 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X10 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y10 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z10 -0.42619 -0.00002 0.00000 -0.00031 -0.00028 -0.42647 X11 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y11 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z11 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X12 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y12 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38387 Z12 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X13 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y13 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z13 -0.39676 0.00000 0.00000 0.00001 -0.00004 -0.39680 X14 -7.41226 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y14 0.61708 -0.00001 0.00000 -0.00022 -0.00018 0.61690 Z14 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X15 7.41226 0.00001 0.00000 0.00012 0.00011 7.41237 Y15 -0.61708 0.00001 0.00000 0.00022 0.00018 -0.61690 Z15 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X16 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y16 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z16 0.39676 0.00000 0.00000 -0.00001 0.00004 0.39680 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.585042D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H10|RMT13|12-Oct -2015|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.56029886,0.21214285,-0.49010175|H,0.67351405,1.30407271,-0.47 003473|H,0.243599,-0.05323685,-1.50923615|C,-0.5602988591,-0.212142849 1,0.4901017509|H,-0.2435989991,0.0532368509,1.5092361509|H,-0.67351404 91,-1.3040727091,0.4700347309|C,-1.87945845,0.44104691,0.18056695|H,-1 .8903289,1.53193454,0.22553194|C,1.8794584509,-0.4410469091,-0.1805669 491|H,1.8903289009,-1.5319345391,-0.2255319391|C,2.9991768,0.20316934, 0.15032427|C,-2.9991767991,-0.2031693391,-0.1503242691|H,-3.03687282,- 1.2893884,-0.20995703|H,-3.92239723,0.32654531,-0.37009925|H,3.9223972 309,-0.3265453091,0.3700992509|H,3.0368728209,1.2893884009,0.209957030 9||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117104|RMSD=2.451e-009 |RMSF=1.345e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.,0.,0. 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COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:18:04 2015.