Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\lx\annyanti 6-31g frenquency.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; -- gg -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99918 0.20317 0.15032 C -1.87946 -0.44105 -0.18057 C -0.5603 0.21215 -0.4901 C 0.5603 -0.21214 0.49011 C 1.87946 0.44105 0.18057 C 2.99918 -0.20317 -0.15033 H -3.9224 -0.32655 0.3701 H -3.03688 1.28939 0.20995 H -1.89032 -1.53193 -0.22553 H -0.2436 -0.05323 -1.50924 H -0.67351 1.30408 -0.47003 H 0.67351 -1.30407 0.47003 H 0.2436 0.05323 1.50924 H 1.89033 1.53193 0.22555 H 3.03687 -1.28939 -0.20997 H 3.9224 0.32655 -0.37011 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 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521579 1.504211 0.000000 4 C 3.599699 2.540591 1.548085 0.000000 5 C 4.884528 3.877879 2.540593 1.504210 0.000000 6 C 6.019614 4.884521 3.599692 2.521577 1.333519 7 H 1.086846 2.118948 3.511957 4.485762 5.855481 8 H 1.088508 2.118142 2.789977 3.908042 4.989083 9 H 2.093179 1.091868 2.209248 2.873937 4.274202 10 H 3.226934 2.142850 1.099709 2.160755 2.758100 11 H 2.646802 2.140921 1.097967 2.177860 2.772322 12 H 3.982794 2.772317 2.177858 1.097967 2.140919 13 H 3.519194 2.758095 2.160753 1.099708 2.142849 14 H 5.067407 4.274211 2.873949 2.209249 1.091869 15 H 6.228274 4.989068 3.908028 2.789974 2.118141 16 H 6.942208 5.855476 4.485758 3.511956 2.118949 6 7 8 9 10 6 C 0.000000 7 H 6.942206 0.000000 8 H 6.228282 1.849606 0.000000 9 H 5.067390 2.436603 3.076374 0.000000 10 H 3.519185 4.140069 3.544100 2.558552 0.000000 11 H 3.982792 3.730953 2.459287 3.095700 1.762685 12 H 2.646799 4.699777 4.534391 2.666263 2.514596 13 H 3.226938 4.335593 3.738685 3.174232 3.059390 14 H 2.093179 6.104317 4.933205 4.887135 3.174250 15 H 1.088507 7.049461 6.611871 4.933180 3.738664 16 H 1.086847 7.906655 7.049472 6.104303 4.335588 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514596 1.762685 0.000000 14 H 2.666280 3.095700 2.558547 0.000000 15 H 4.534381 2.459283 3.544107 3.076374 0.000000 16 H 4.699778 3.730950 4.140073 2.436604 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999179 0.203167 0.150320 2 6 0 -1.879456 -0.441045 -0.180565 3 6 0 -0.560298 0.212147 -0.490101 4 6 0 0.560300 -0.212144 0.490105 5 6 0 1.879459 0.441045 0.180573 6 6 0 2.999175 -0.203170 -0.150330 7 1 0 -3.922396 -0.326553 0.370095 8 1 0 -3.036881 1.289386 0.209946 9 1 0 -1.890321 -1.531933 -0.225525 10 1 0 -0.243595 -0.053228 -1.509235 11 1 0 -0.673512 1.304077 -0.470027 12 1 0 0.673512 -1.304074 0.470030 13 1 0 0.243595 0.053231 1.509238 14 1 0 1.890333 1.531933 0.225550 15 1 0 3.036868 -1.289388 -0.209974 16 1 0 3.922395 0.326546 -0.370105 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772862 1.3347676 1.3143437 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4858579214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710351 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 canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 0.31244 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 0.70383 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 -- 0.93340 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 5.007051 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770392 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054533 0.351928 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351928 5.054533 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770391 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368717 -0.035268 -0.012412 0.000191 -0.000008 0.000000 9 H -0.047489 0.367101 -0.056900 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 -0.000008 0.000191 -0.012412 -0.035268 0.368717 16 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 7 8 9 10 11 12 1 C 0.365379 0.368717 -0.047489 0.000816 -0.006775 0.000082 2 C -0.024702 -0.035268 0.367101 -0.032391 -0.037947 -0.002065 3 C 0.004904 -0.012412 -0.056900 0.363104 0.367802 -0.038447 4 C -0.000103 0.000191 -0.002107 -0.044004 -0.038447 0.367802 5 C 0.000002 -0.000008 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.568439 -0.043773 -0.008201 -0.000207 0.000054 0.000005 8 H -0.043773 0.574892 0.006120 0.000154 0.007093 0.000020 9 H -0.008201 0.006120 0.610144 -0.001951 0.005400 0.004042 10 H -0.000207 0.000154 -0.001951 0.596270 -0.035495 -0.004591 11 H 0.000054 0.007093 0.005400 -0.035495 0.597702 0.005350 12 H 0.000005 0.000020 0.004042 -0.004591 0.005350 0.597702 13 H -0.000051 0.000066 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 16 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 -0.000008 0.000002 3 C -0.044004 -0.002107 0.000191 -0.000103 4 C 0.363104 -0.056899 -0.012412 0.004904 5 C -0.032391 0.367101 -0.035268 -0.024702 6 C 0.000816 -0.047489 0.368717 0.365379 7 H -0.000051 0.000000 0.000000 0.000000 8 H 0.000066 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 0.000066 -0.000051 11 H -0.004591 0.004042 0.000020 0.000005 12 H -0.035495 0.005400 0.007093 0.000054 13 H 0.596270 -0.001951 0.000154 -0.000207 14 H -0.001951 0.610143 0.006120 -0.008201 15 H 0.000154 0.006120 0.574892 -0.043773 16 H -0.000207 -0.008201 -0.043773 0.568439 Mulliken charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.138254 8 H 0.134209 9 H 0.123972 10 H 0.149994 11 H 0.137768 12 H 0.137768 13 H 0.149994 14 H 0.123972 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 APT charges: 1 1 C -0.106843 2 C 0.069917 3 C 0.103726 4 C 0.103725 5 C 0.069917 6 C -0.106843 7 H 0.013840 8 H 0.017947 9 H -0.013614 10 H -0.043794 11 H -0.041179 12 H -0.041179 13 H -0.043793 14 H -0.013614 15 H 0.017947 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 C 0.056303 3 C 0.018753 4 C 0.018753 5 C 0.056303 6 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= -1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5357 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= -27.3128 YYYX= -1.1987 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9070 YYZZ= -33.4083 XXYZ= 0.2015 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114858579214D+02 E-N=-9.649382888216D+02 KE= 2.322230866904D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 -17.278 6.650 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4786 -0.0002 0.0005 0.0006 3.7752 13.0351 Low frequencies --- 74.2880 81.0017 121.4188 Diagonal vibrational polarizability: 1.5823437 0.9491642 3.7883447 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 A A A Frequencies -- 74.2880 81.0017 121.4121 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 0.06 -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 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 4 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 5 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 6 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 7 1 0.07 -0.03 0.26 -0.02 0.32 0.11 -0.11 -0.06 -0.13 8 1 0.11 -0.03 0.44 0.18 0.19 -0.11 -0.23 -0.01 -0.27 9 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 0.06 0.02 0.29 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 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 13 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 14 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 -0.06 -0.02 -0.29 15 1 0.11 -0.03 0.44 0.18 0.19 -0.11 0.23 0.01 0.27 16 1 0.07 -0.03 0.26 -0.02 0.32 0.11 0.11 0.06 0.13 4 5 6 A A A Frequencies -- 220.6694 348.8485 394.4862 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 6 -0.02 0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 0.07 4 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 -0.07 5 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 0.02 0.15 -0.01 6 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 -0.08 -0.05 0.03 7 1 0.08 -0.12 0.26 0.21 0.00 0.18 -0.08 0.30 -0.12 8 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 0.38 0.06 0.01 9 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 -0.14 -0.10 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 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 0.23 0.06 -0.23 13 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 14 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 0.14 0.10 15 1 -0.17 -0.03 -0.27 -0.11 -0.01 0.28 -0.38 -0.06 -0.01 16 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 0.08 -0.30 0.12 7 8 9 A A A Frequencies -- 462.2714 625.6957 669.5188 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0040 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 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 4 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 5 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 0.04 -0.02 0.12 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 7 1 0.00 -0.25 -0.11 -0.05 -0.05 -0.49 -0.13 0.05 -0.47 8 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 9 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 -0.01 0.00 -0.21 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 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 13 1 0.06 -0.28 0.03 0.09 0.19 -0.05 -0.18 -0.13 -0.05 14 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 -0.01 0.00 -0.21 15 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 16 1 0.00 -0.26 -0.11 0.05 0.05 0.49 -0.13 0.05 -0.47 10 11 12 A A A Frequencies -- 788.3927 938.1539 938.4373 Red. masses -- 1.2171 1.9925 1.3476 Frc consts -- 0.4457 1.0332 0.6993 IR Inten -- 4.0247 12.7417 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 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 4 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 5 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02 6 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 7 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.11 0.46 8 1 -0.10 0.01 0.05 0.32 -0.02 0.17 0.03 -0.01 0.46 9 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 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 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 13 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 14 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 15 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 16 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.11 -0.46 13 14 15 A A A Frequencies -- 939.9572 941.3941 1002.1989 Red. masses -- 1.4281 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9208 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 6 0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 4 6 0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 5 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 6 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 7 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 0.14 -0.08 0.15 8 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.24 9 1 0.02 -0.02 0.01 -0.23 0.02 0.07 0.14 0.05 -0.21 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 1 0.06 0.03 -0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 13 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 0.38 0.31 -0.09 14 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 -0.14 -0.05 0.21 15 1 -0.02 0.02 -0.47 0.38 -0.03 0.06 0.02 0.00 0.24 16 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 -0.14 0.08 -0.15 16 17 18 A A A Frequencies -- 1033.8595 1035.8384 1042.5864 Red. masses -- 2.5003 1.0877 1.3193 Frc consts -- 1.5746 0.6876 0.8449 IR Inten -- 0.0000 19.7087 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 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 4 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 5 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 6 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 8 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 9 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 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 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 13 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 14 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 15 1 -0.02 0.00 0.27 -0.02 0.01 -0.34 -0.10 0.02 -0.27 16 1 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 19 20 21 A A A Frequencies -- 1068.1488 1203.2394 1250.6537 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5896 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 6 0.06 0.04 -0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 4 6 0.06 0.04 -0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 5 6 -0.02 -0.07 0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 6 6 0.01 0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 7 1 0.13 -0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 8 1 -0.29 0.04 -0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 9 1 -0.40 -0.07 -0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 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 1 -0.27 0.01 -0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 13 1 0.30 0.06 0.05 0.07 -0.15 0.11 0.45 0.11 0.08 14 1 -0.40 -0.07 -0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 15 1 -0.29 0.04 -0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 16 1 0.13 -0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 22 23 24 A A A Frequencies -- 1289.1996 1323.3420 1338.6744 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4567 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 6 0.08 -0.01 0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 4 6 0.08 -0.01 0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 5 6 0.02 0.03 -0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 6 6 -0.01 -0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 7 1 -0.06 0.08 0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 8 1 0.07 -0.02 -0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 9 1 -0.18 0.03 0.07 0.26 -0.01 -0.10 0.53 -0.07 -0.13 10 1 -0.44 -0.03 -0.11 0.45 -0.03 0.20 -0.18 0.04 -0.10 11 1 -0.45 -0.05 -0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 12 1 -0.45 -0.05 -0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 13 1 -0.44 -0.03 -0.11 -0.45 0.03 -0.20 0.18 -0.04 0.10 14 1 -0.18 0.03 0.07 -0.26 0.01 0.10 -0.53 0.07 0.13 15 1 0.07 -0.02 -0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 16 1 -0.06 0.08 0.07 0.04 -0.06 -0.01 -0.03 0.02 0.01 25 26 27 A A A Frequencies -- 1342.6151 1384.5501 1473.7672 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 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 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 4 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 5 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 6 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 7 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 8 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 9 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 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 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 13 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 14 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 15 1 -0.30 0.06 0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 16 1 -0.03 0.06 0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 28 29 30 A A A Frequencies -- 1476.1859 1509.2473 1523.6861 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6260 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 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 4 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 5 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.23 0.42 0.08 -0.07 0.12 0.03 0.04 -0.08 -0.02 8 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 9 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 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 1 0.08 0.02 0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 13 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 14 1 -0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 15 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 16 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 0.04 -0.08 -0.02 31 32 33 A A A Frequencies -- 1731.0689 1734.3104 3021.8718 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1306 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 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 4 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 5 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 6 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 7 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 8 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 9 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 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 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 13 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 14 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 15 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.4757 3060.2666 3080.2270 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0605 6.1635 IR Inten -- 53.5894 0.0000 35.7989 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 6 -0.01 -0.02 0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 4 6 -0.01 -0.02 0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 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 1 -0.04 0.38 0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 13 1 0.17 -0.15 -0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.8294 3136.9201 3155.4691 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2770 6.2813 6.2550 IR Inten -- 0.0005 56.1517 14.7143 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 7 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 8 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 9 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 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 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 -0.01 -0.68 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 16 1 0.14 0.09 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 40 41 42 A A A Frequencies -- 3155.7267 3233.8738 3233.9012 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0974 45.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 -0.05 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 6 0.00 0.00 0.00 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 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 -0.04 -0.05 0.01 7 1 0.34 0.21 -0.08 0.45 0.26 -0.11 0.49 0.28 -0.12 8 1 0.01 -0.55 -0.03 -0.02 0.40 0.02 -0.02 0.44 0.03 9 1 0.00 0.17 0.01 0.00 0.07 0.00 0.00 0.08 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 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 -0.17 -0.01 0.00 -0.08 0.00 0.00 0.07 0.00 15 1 -0.01 0.55 0.03 0.02 -0.44 -0.03 -0.02 0.41 0.02 16 1 -0.34 -0.21 0.08 -0.49 -0.28 0.12 0.45 0.26 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 110.874821352.101491373.11206 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): 16.27729 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42437 (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) 567.58 665.10 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.49 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 4403.04 4431.75 4511.75 4513.32 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 83.901 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 0.942831D-51 -51.025566 -117.490708 Total V=0 0.333332D+15 14.522877 33.440161 Vib (Bot) 0.198617D-63 -63.701984 -146.679239 Vib (Bot) 1 0.277460D+01 0.443200 1.020505 Vib (Bot) 2 0.254206D+01 0.405186 0.932976 Vib (Bot) 3 0.168262D+01 0.225986 0.520351 Vib (Bot) 4 0.896129D+00 -0.047630 -0.109671 Vib (Bot) 5 0.529276D+00 -0.276317 -0.636244 Vib (Bot) 6 0.453635D+00 -0.343293 -0.790462 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001718 Vib (V=0) 0.702198D+02 1.846460 4.251630 Vib (V=0) 1 0.331929D+01 0.521045 1.199750 Vib (V=0) 2 0.309077D+01 0.490067 1.128420 Vib (V=0) 3 0.225534D+01 0.353211 0.813299 Vib (V=0) 4 0.152618D+01 0.183606 0.422768 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210621 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015230 -0.000014090 0.000004768 2 6 -0.000021109 0.000004907 0.000027665 3 6 0.000014528 0.000018441 -0.000033705 4 6 -0.000015119 -0.000018442 0.000033794 5 6 0.000021728 -0.000004181 -0.000028047 6 6 -0.000014806 0.000014462 -0.000004959 7 1 -0.000009697 0.000008312 -0.000009606 8 1 -0.000002503 0.000006067 -0.000004878 9 1 0.000008409 -0.000000130 -0.000017329 10 1 0.000008589 0.000003639 0.000002249 11 1 -0.000000689 -0.000004544 0.000008542 12 1 0.000000734 0.000004423 -0.000008499 13 1 -0.000008576 -0.000003711 -0.000001988 14 1 -0.000008562 -0.000000410 0.000017292 15 1 0.000002512 -0.000006307 0.000004910 16 1 0.000009331 -0.000008435 0.000009792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033794 RMS 0.000013366 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 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.56 degrees. Linear search not attempted -- first point. 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 0.00002 0.00000 0.00010 0.00010 -5.66752 Y1 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z1 0.28406 0.00000 0.00000 0.00016 0.00021 0.28427 X2 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y2 -0.83345 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z2 -0.34122 0.00003 0.00000 0.00008 0.00012 -0.34110 X3 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y3 0.40090 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z3 -0.92616 -0.00003 0.00000 -0.00009 -0.00008 -0.92624 X4 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y4 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z4 0.92616 0.00003 0.00000 0.00008 0.00007 0.92623 X5 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y5 0.83345 0.00000 0.00000 0.00008 0.00010 0.83355 Z5 0.34123 -0.00003 0.00000 -0.00010 -0.00013 0.34110 X6 5.66762 -0.00001 0.00000 -0.00009 -0.00010 5.66752 Y6 -0.38394 0.00001 0.00000 0.00005 0.00007 -0.38386 Z6 -0.28408 0.00000 0.00000 -0.00014 -0.00019 -0.28427 X7 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y7 -0.61710 0.00001 0.00000 0.00023 0.00019 -0.61690 Z7 0.69938 -0.00001 0.00000 -0.00009 -0.00002 0.69936 X8 -5.73887 0.00000 0.00000 0.00022 0.00021 -5.73866 Y8 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z8 0.39674 0.00000 0.00000 0.00002 0.00007 0.39681 X9 -3.57219 0.00001 0.00000 0.00013 0.00014 -3.57205 Y9 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z9 -0.42618 -0.00002 0.00000 -0.00034 -0.00030 -0.42648 X10 -0.46033 0.00001 0.00000 0.00017 0.00015 -0.46018 Y10 -0.10059 0.00000 0.00000 -0.00013 -0.00013 -0.10072 Z10 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X11 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y11 2.46435 0.00000 0.00000 -0.00006 -0.00007 2.46428 Z11 -0.88822 0.00001 0.00000 -0.00006 -0.00004 -0.88827 X12 1.27275 0.00000 0.00000 0.00001 0.00003 1.27278 Y12 -2.46434 0.00000 0.00000 0.00005 0.00006 -2.46428 Z12 0.88823 -0.00001 0.00000 0.00005 0.00004 0.88827 X13 0.46033 -0.00001 0.00000 -0.00017 -0.00015 0.46018 Y13 0.10059 0.00000 0.00000 0.00012 0.00012 0.10072 Z13 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 X14 3.57221 -0.00001 0.00000 -0.00015 -0.00016 3.57205 Y14 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z14 0.42623 0.00002 0.00000 0.00029 0.00026 0.42648 X15 5.73885 0.00000 0.00000 -0.00020 -0.00019 5.73866 Y15 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z15 -0.39679 0.00000 0.00000 0.00003 -0.00002 -0.39681 X16 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y16 0.61708 -0.00001 0.00000 -0.00021 -0.00018 0.61690 Z16 -0.69940 0.00001 0.00000 0.00011 0.00004 -0.69936 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.562567D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d)|C6H10|DD611|30-Nov -2013|0||# freq b3lyp/6-31g(d) geom=connectivity||gg||0,1|C,-2.9991792 3,0.20316702,0.15032001|C,-1.87945614,-0.44104503,-0.18056501|C,-0.560 29804,0.21214702,-0.49010104|C,0.56030004,-0.21214402,0.49010504|C,1.8 7945914,0.44104503,0.18057301|C,2.99917523,-0.20317002,-0.15033001|H,- 3.9223963,-0.32655303,0.37009503|H,-3.03688123,1.2893861,0.20994602|H, -1.89032114,-1.53193311,-0.22552502|H,-0.24359502,-0.053228,-1.5092351 2|H,-0.67351205,1.3040771,-0.47002704|H,0.67351205,-1.3040741,0.470030 04|H,0.24359502,0.053231,1.50923812|H,1.89033314,1.53193311,0.22555002 |H,3.03686823,-1.2893881,-0.20997402|H,3.9223953,0.32654603,-0.3701050 3||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117104|RMSD=2.451e-009| RMSF=1.337e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=0.,0.0000 003,-0.0000004|DipoleDeriv=-0.1430255,0.060604,-0.0644732,0.021595,0.1 052019,-0.0060022,-0.0454913,0.0050757,-0.2827052,0.2082686,-0.0134597 ,-0.0991321,0.161451,0.1394152,0.0173343,-0.1884185,0.0149305,-0.13793 38,0.0179538,-0.0090543,0.014302,-0.0714257,0.11891,0.014454,0.068888, 0.0204308,0.174314,0.0179512,-0.0090542,0.0143015,-0.0714245,0.118909, 0.0144512,0.0688829,0.0204305,0.1743143,0.2082694,-0.0134588,-0.099133 6,0.1614527,0.1394159,0.0173401,-0.1884148,0.0149342,-0.1379338,-0.143 0254,0.0606066,-0.0644747,0.0215986,0.1052002,-0.0059967,-0.0454943,0. 0050824,-0.2827037,-0.0921684,-0.0503151,0.0511581,-0.0730036,0.005059 2,0.0143335,0.073978,0.0058018,0.1286283,0.047731,-0.0338726,0.0212207 ,0.0138588,-0.1142482,-0.0127629,0.0189702,-0.0027917,0.1203589,0.0041 462,0.0111649,0.0246368,-0.0261958,-0.1416383,-0.0095069,0.0422265,-0. 0043121,0.0966496,-0.0420162,0.0136409,0.0660543,-0.0238073,0.0426109, -0.042079,0.0420737,-0.0266501,-0.1319758,-0.0008898,0.0212927,-0.0137 659,-0.0024729,-0.1553105,0.0242297,-0.0122265,-0.0124847,0.0326641,-0 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sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 10:59:31 2013.