Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 488. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G_FREQ.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 -1.87946 -0.44105 0.18057 H -1.89033 -1.53193 0.22554 C -0.5603 0.21215 0.4901 H -0.67351 1.30408 0.47003 H -0.2436 -0.05323 1.50924 C 0.5603 -0.21215 -0.4901 H 0.67351 -1.30408 -0.47002 H 0.2436 0.05322 -1.50924 C -2.99918 0.20317 -0.15033 H -3.03687 1.28939 -0.20996 H -3.9224 -0.32655 -0.3701 C 1.87946 0.44105 -0.18057 H 1.89033 1.53193 -0.22554 C 2.99918 -0.20317 0.15032 H 3.03688 -1.28939 0.20996 H 3.92239 0.32655 0.3701 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 -1.879457 -0.441045 0.180569 2 1 0 -1.890329 -1.531932 0.225541 3 6 0 -0.560299 0.212146 0.490101 4 1 0 -0.673512 1.304076 0.470025 5 1 0 -0.243597 -0.053226 1.509237 6 6 0 0.560300 -0.212148 -0.490100 7 1 0 0.673513 -1.304078 -0.470023 8 1 0 0.243597 0.053223 -1.509236 9 6 0 -2.999176 0.203169 -0.150326 10 1 0 -3.036874 1.289387 -0.209962 11 1 0 -3.922396 -0.326549 -0.370096 12 6 0 1.879457 0.441045 -0.180570 13 1 0 1.890326 1.531932 -0.225537 14 6 0 2.999177 -0.203167 0.150324 15 1 0 3.036876 -1.289385 0.209963 16 1 0 3.922394 0.326553 0.370100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.504210 2.209249 0.000000 4 H 2.140919 3.095700 1.097967 0.000000 5 H 2.142849 2.558549 1.099709 1.762685 0.000000 6 C 2.540591 2.873944 1.548083 2.177858 2.160753 7 H 2.772319 2.666273 2.177858 3.082310 2.514596 8 H 2.758097 3.174241 2.160753 2.514597 3.059390 9 C 1.333519 2.093178 2.521577 2.646799 3.226934 10 H 2.118142 3.076373 2.789975 2.459284 3.544101 11 H 2.118948 2.436602 3.511955 3.730950 4.140068 12 C 3.877878 4.274208 2.540591 2.772318 2.758099 13 H 4.274205 4.887135 2.873941 2.666269 3.174239 14 C 4.884524 5.067400 3.599695 3.982792 3.519192 15 H 4.989076 4.933196 3.908035 4.534385 3.738677 16 H 5.855476 6.104311 4.485758 4.699775 4.335591 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762685 0.000000 9 C 3.599695 3.982794 3.519190 0.000000 10 H 3.908036 4.534387 3.738677 1.088507 0.000000 11 H 4.485761 4.699780 4.335593 1.086846 1.849606 12 C 1.504209 2.140920 2.142848 4.884522 4.989074 13 H 2.209248 3.095700 2.558550 5.067396 4.933191 14 C 2.521576 2.646800 3.226933 6.019613 6.228277 15 H 2.789974 2.459285 3.544101 6.228278 6.611871 16 H 3.511954 3.730951 4.140068 6.942204 7.049463 11 12 13 14 15 11 H 0.000000 12 C 5.855478 0.000000 13 H 6.104309 1.091867 0.000000 14 C 6.942207 1.333519 2.093177 0.000000 15 H 7.049467 2.118141 3.076372 1.088507 0.000000 16 H 7.906653 2.118947 2.436601 1.086846 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 1.879457 0.441045 0.180569 2 1 0 1.890329 1.531932 0.225541 3 6 0 0.560299 -0.212146 0.490101 4 1 0 0.673512 -1.304076 0.470025 5 1 0 0.243597 0.053226 1.509237 6 6 0 -0.560300 0.212148 -0.490100 7 1 0 -0.673513 1.304078 -0.470023 8 1 0 -0.243597 -0.053223 -1.509236 9 6 0 2.999176 -0.203169 -0.150326 10 1 0 3.036874 -1.289387 -0.209962 11 1 0 3.922396 0.326549 -0.370096 12 6 0 -1.879457 -0.441045 -0.180570 13 1 0 -1.890326 -1.531932 -0.225537 14 6 0 -2.999177 0.203167 0.150324 15 1 0 -3.036876 1.289385 0.209963 16 1 0 -3.922394 -0.326553 0.370100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773175 1.3347683 1.3143442 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 211.4859323490 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. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 258 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 4.770391 0.367101 0.388361 -0.037947 -0.032391 -0.041030 2 H 0.367101 0.610143 -0.056899 0.005400 -0.001951 -0.002107 3 C 0.388361 -0.056899 5.054533 0.367802 0.363104 0.351928 4 H -0.037947 0.005400 0.367802 0.597702 -0.035495 -0.038447 5 H -0.032391 -0.001951 0.363104 -0.035495 0.596271 -0.044004 6 C -0.041030 -0.002107 0.351928 -0.038447 -0.044004 5.054533 7 H -0.002065 0.004042 -0.038447 0.005350 -0.004591 0.367802 8 H 0.000502 -0.000168 -0.044004 -0.004591 0.006301 0.363104 9 C 0.684987 -0.047489 -0.032343 -0.006775 0.000816 -0.001595 10 H -0.035268 0.006120 -0.012413 0.007093 0.000154 0.000191 11 H -0.024702 -0.008201 0.004904 0.000054 -0.000207 -0.000103 12 C 0.003959 0.000030 -0.041030 -0.002065 0.000502 0.388361 13 H 0.000030 0.000006 -0.002107 0.004042 -0.000168 -0.056899 14 C -0.000045 0.000000 -0.001595 0.000082 0.001651 -0.032343 15 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012413 16 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 7 8 9 10 11 12 1 C -0.002065 0.000502 0.684987 -0.035268 -0.024702 0.003959 2 H 0.004042 -0.000168 -0.047489 0.006120 -0.008201 0.000030 3 C -0.038447 -0.044004 -0.032343 -0.012413 0.004904 -0.041030 4 H 0.005350 -0.004591 -0.006775 0.007093 0.000054 -0.002065 5 H -0.004591 0.006301 0.000816 0.000154 -0.000207 0.000502 6 C 0.367802 0.363104 -0.001595 0.000191 -0.000103 0.388361 7 H 0.597702 -0.035495 0.000082 0.000020 0.000005 -0.037947 8 H -0.035495 0.596271 0.001651 0.000066 -0.000051 -0.032391 9 C 0.000082 0.001651 5.007050 0.368717 0.365378 -0.000045 10 H 0.000020 0.000066 0.368717 0.574892 -0.043773 -0.000008 11 H 0.000005 -0.000051 0.365378 -0.043773 0.568439 0.000002 12 C -0.037947 -0.032391 -0.000045 -0.000008 0.000002 4.770391 13 H 0.005400 -0.001951 0.000000 0.000000 0.000000 0.367101 14 C -0.006775 0.000816 -0.000001 0.000000 0.000000 0.684987 15 H 0.007093 0.000154 0.000000 0.000000 0.000000 -0.035268 16 H 0.000054 -0.000207 0.000000 0.000000 0.000000 -0.024702 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002107 -0.001595 0.000191 -0.000103 4 H 0.004042 0.000082 0.000020 0.000005 5 H -0.000168 0.001651 0.000066 -0.000051 6 C -0.056899 -0.032343 -0.012413 0.004904 7 H 0.005400 -0.006775 0.007093 0.000054 8 H -0.001951 0.000816 0.000154 -0.000207 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610143 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007050 0.368717 0.365378 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365378 -0.043773 0.568439 Mulliken charges: 1 1 C -0.041879 2 H 0.123972 3 C -0.301883 4 H 0.137768 5 H 0.149993 6 C -0.301883 7 H 0.137768 8 H 0.149993 9 C -0.340435 10 H 0.134209 11 H 0.138254 12 C -0.041879 13 H 0.123972 14 C -0.340435 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 0.082093 3 C -0.014121 6 C -0.014121 9 C -0.067972 12 C 0.082093 14 C -0.067972 APT charges: 1 1 C 0.069917 2 H -0.013614 3 C 0.103726 4 H -0.041179 5 H -0.043794 6 C 0.103726 7 H -0.041179 8 H -0.043794 9 C -0.106843 10 H 0.017947 11 H 0.013839 12 C 0.069917 13 H -0.013614 14 C -0.106843 15 H 0.017947 16 H 0.013839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056303 3 C 0.018753 6 C 0.018753 9 C -0.075056 12 C 0.056303 14 C -0.075056 Electronic spatial extent (au): = 926.2724 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= 0.0000 XXZ= 0.0001 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= 8.2918 XXXZ= -27.3127 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859323490D+02 E-N=-9.649384440520D+02 KE= 2.322230954425D+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 --- -9.4872 -0.0005 -0.0002 0.0005 3.7408 13.0064 Low frequencies --- 74.2832 80.9984 121.4168 Diagonal vibrational polarizability: 1.5823684 0.9491910 3.7883655 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 -- 74.2832 80.9984 121.4102 Red. masses -- 2.7379 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 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.03 0.13 2 1 0.07 -0.01 0.31 0.19 0.01 -0.17 0.06 0.02 0.29 3 6 0.04 -0.01 0.13 -0.01 0.18 0.06 -0.06 0.08 0.11 4 1 0.04 -0.01 0.11 -0.11 0.17 0.16 -0.06 0.08 0.29 5 1 0.05 -0.03 0.14 0.05 0.30 0.05 -0.19 0.25 0.02 6 6 0.04 -0.01 0.13 -0.01 0.18 0.06 0.06 -0.08 -0.11 7 1 0.04 -0.01 0.11 -0.11 0.17 0.16 0.06 -0.08 -0.29 8 1 0.05 -0.03 0.14 0.05 0.30 0.05 0.19 -0.25 -0.02 9 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 -0.13 -0.01 -0.10 10 1 -0.11 0.03 -0.44 -0.18 -0.19 0.11 -0.23 -0.01 -0.27 11 1 -0.07 0.03 -0.26 0.02 -0.32 -0.11 -0.11 -0.06 -0.13 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.03 -0.13 13 1 0.07 -0.01 0.31 0.19 0.01 -0.17 -0.06 -0.02 -0.29 14 6 -0.06 0.02 -0.22 -0.04 -0.18 -0.02 0.13 0.01 0.10 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 -- 220.6659 348.8481 394.4856 Red. masses -- 1.7641 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 0.04 0.01 0.10 0.17 0.01 0.04 0.02 0.15 -0.01 2 1 0.17 0.00 0.41 0.30 0.00 0.29 0.12 0.14 0.10 3 6 -0.02 0.04 -0.13 0.07 0.09 0.00 0.06 0.04 -0.07 4 1 -0.03 0.04 -0.20 0.06 0.08 0.16 0.23 0.06 -0.23 5 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 6 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 7 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 8 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 9 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 10 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 11 1 0.08 -0.12 0.26 0.21 -0.01 0.18 0.08 -0.30 0.12 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 14 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 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 0.01 -0.18 -0.08 0.30 -0.12 7 8 9 A A A Frequencies -- 462.2717 625.6948 669.5177 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 2 1 0.04 -0.13 0.09 0.03 0.05 -0.23 0.01 0.00 0.21 3 6 -0.10 0.06 0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 4 1 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 5 1 -0.06 0.28 -0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 6 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 7 1 -0.30 0.04 0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 8 1 -0.06 0.28 -0.03 0.09 0.19 -0.05 0.18 0.13 0.05 9 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.33 0.04 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 11 1 0.00 0.26 0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 12 6 0.00 -0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 0.04 -0.13 0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 14 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 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 -- 788.3941 938.1549 938.4369 Red. masses -- 1.2171 1.9922 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7618 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.03 2 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 3 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 4 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.03 5 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 0.02 0.00 -0.01 6 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 7 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.03 8 1 -0.16 0.40 -0.23 0.15 0.07 -0.04 -0.02 0.00 0.01 9 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 0.01 -0.02 0.11 10 1 -0.10 0.01 0.05 0.32 -0.02 0.17 -0.03 0.01 -0.46 11 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.11 -0.46 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.03 13 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 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 -- 939.9570 941.3940 1002.2004 Red. masses -- 1.4282 1.4210 1.8521 Frc consts -- 0.7435 0.7420 1.0961 IR Inten -- 60.9011 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 2 1 0.02 -0.02 0.01 -0.23 0.02 0.07 -0.14 -0.05 0.21 3 6 0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 4 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 5 1 0.07 0.02 -0.01 0.04 0.11 0.00 0.38 0.31 -0.09 6 6 0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 7 1 0.06 0.03 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 8 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 0.09 9 6 -0.01 -0.02 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 10 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 11 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 13 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 0.14 0.05 -0.21 14 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 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 -- 1033.8625 1035.8360 1042.5840 Red. masses -- 2.5000 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7087 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 2 1 -0.04 0.00 -0.22 -0.05 0.04 -0.54 0.20 -0.02 0.55 3 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 4 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 0.00 -0.06 5 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 6 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 7 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 8 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 9 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 10 1 0.02 0.00 -0.27 -0.02 0.01 -0.34 0.10 -0.02 0.27 11 1 -0.03 0.09 0.26 0.03 0.03 0.24 -0.05 0.02 -0.18 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 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 -- 1068.1490 1203.2399 1250.6549 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5892 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 2 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 3 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 4 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 5 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 6 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 7 1 0.27 -0.01 0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 8 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 9 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 10 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 11 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 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 -- 1289.2011 1323.3431 1338.6737 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 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 2 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 0.53 -0.07 -0.13 3 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 4 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 5 1 0.44 0.03 0.11 0.45 -0.03 0.20 -0.18 0.04 -0.10 6 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 7 1 0.45 0.05 0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 8 1 0.44 0.03 0.11 -0.45 0.03 -0.20 0.18 -0.04 0.10 9 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 10 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 11 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 12 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 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 -- 1342.6144 1384.5526 1473.7676 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 0.01 -0.06 -0.01 0.01 -0.02 -0.02 -0.07 0.01 0.02 2 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 0.17 0.01 -0.06 3 6 0.03 -0.02 0.01 0.12 0.03 0.02 0.03 -0.01 0.01 4 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 -0.09 -0.01 -0.19 5 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 0.17 -0.05 6 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 -0.03 0.01 -0.01 7 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 0.09 0.01 0.19 8 1 -0.07 0.00 -0.03 0.41 0.00 0.14 -0.01 -0.17 0.05 9 6 -0.03 0.07 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 10 1 -0.30 0.06 0.08 -0.14 0.01 0.01 0.39 0.03 -0.11 11 1 -0.03 0.06 0.02 -0.07 0.11 0.05 0.22 -0.40 -0.08 12 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 0.07 -0.01 -0.02 13 1 0.55 -0.06 -0.15 0.00 0.02 0.01 -0.17 -0.01 0.06 14 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 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 -- 1476.1861 1509.2481 1523.6871 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 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 3 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 4 1 0.08 0.02 0.11 0.20 0.01 -0.44 -0.16 0.00 0.46 5 1 -0.01 -0.11 0.04 0.02 0.47 -0.09 0.00 -0.48 0.10 6 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 7 1 0.08 0.02 0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 8 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 9 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 11 1 -0.23 0.42 0.08 -0.07 0.12 0.03 0.04 -0.08 -0.02 12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 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 -- 1731.0697 1734.3113 3021.8647 Red. masses -- 4.4525 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 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 2 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 3 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 4 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 5 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 6 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 7 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 8 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 9 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 10 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 11 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 14 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 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 -- 3031.4696 3060.2646 3080.2246 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5907 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 0.01 0.00 2 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 3 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 4 1 0.04 -0.38 -0.02 0.06 -0.63 -0.01 -0.06 0.58 0.01 5 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.35 6 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 7 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 8 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.35 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -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 -- 3135.8382 3136.9287 3155.4720 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0001 56.1497 14.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 2 1 0.01 0.68 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 5 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 10 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 11 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -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 -- 3155.7296 3233.8753 3233.9026 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0306 45.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 0.01 -0.55 -0.03 -0.02 0.44 0.03 0.02 -0.41 -0.02 11 1 0.34 0.21 -0.08 0.48 0.28 -0.12 -0.46 -0.26 0.11 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.07 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 -0.01 0.55 0.03 0.02 -0.41 -0.02 0.02 -0.44 -0.03 16 1 -0.34 -0.21 0.08 -0.46 -0.26 0.11 -0.48 -0.28 0.12 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874611352.100711373.11153 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): 16.27732 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 1500.04 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 4347.78 4361.60 4403.03 4431.75 4511.77 4513.34 4540.01 4540.39 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 4.037 Vibration 2 0.600 1.962 3.867 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 0.942924D-51 -51.025523 -117.490609 Total V=0 0.333368D+15 14.522924 33.440269 Vib (Bot) 0.198637D-63 -63.701941 -146.679139 Vib (Bot) 1 0.277478D+01 0.443229 1.020572 Vib (Bot) 2 0.254217D+01 0.405204 0.933017 Vib (Bot) 3 0.168265D+01 0.225993 0.520368 Vib (Bot) 4 0.896145D+00 -0.047622 -0.109654 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636243 Vib (Bot) 6 0.453636D+00 -0.343293 -0.790461 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001719 Vib (V=0) 0.702275D+02 1.846507 4.251739 Vib (V=0) 1 0.331947D+01 0.521069 1.199805 Vib (V=0) 2 0.309087D+01 0.490081 1.128453 Vib (V=0) 3 0.225536D+01 0.353216 0.813311 Vib (V=0) 4 0.152619D+01 0.183610 0.422777 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 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021851 0.000005153 -0.000028060 2 1 0.000008652 -0.000000438 0.000017314 3 6 0.000014962 0.000018423 0.000035154 4 1 -0.000000710 -0.000004446 -0.000008704 5 1 0.000008500 0.000003776 -0.000002561 6 6 -0.000015228 -0.000018371 -0.000035439 7 1 0.000000831 0.000004484 0.000008675 8 1 -0.000008550 -0.000003823 0.000002566 9 6 0.000014617 -0.000014693 -0.000004616 10 1 -0.000002400 0.000006519 0.000004773 11 1 -0.000009405 0.000008416 0.000009593 12 6 0.000021594 -0.000005148 0.000028431 13 1 -0.000008629 0.000000586 -0.000017557 14 6 -0.000014587 0.000014312 0.000005259 15 1 0.000002490 -0.000006392 -0.000005032 16 1 0.000009715 -0.000008357 -0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035439 RMS 0.000013621 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 0.43241 Eigenvalues --- 0.50994 0.58334 0.58604 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95202 0.96786 Eigenvalues --- 1.48136 1.48158 Angle between quadratic step and forces= 62.68 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000002 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y1 -0.83345 0.00001 0.00000 -0.00008 -0.00010 -0.83355 Z1 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34111 X2 -3.57220 0.00001 0.00000 0.00014 0.00015 -3.57205 Y2 -2.89493 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z2 0.42621 0.00002 0.00000 0.00031 0.00028 0.42649 X3 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y3 0.40090 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z3 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X4 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27279 Y4 2.46435 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z4 0.88822 -0.00001 0.00000 0.00005 0.00004 0.88826 X5 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y5 -0.10058 0.00000 0.00000 -0.00012 -0.00013 -0.10071 Z5 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X6 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y6 -0.40090 -0.00002 0.00000 0.00003 0.00004 -0.40086 Z6 -0.92615 -0.00004 0.00000 -0.00009 -0.00008 -0.92623 X7 1.27276 0.00000 0.00000 0.00001 0.00003 1.27279 Y7 -2.46435 0.00000 0.00000 0.00006 0.00007 -2.46428 Z7 -0.88821 0.00001 0.00000 -0.00006 -0.00004 -0.88826 X8 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y8 0.10058 0.00000 0.00000 0.00013 0.00013 0.10071 Z8 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X9 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y9 0.38393 -0.00001 0.00000 -0.00005 -0.00007 0.38386 Z9 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X10 -5.73886 0.00000 0.00000 0.00021 0.00020 -5.73866 Y10 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z10 -0.39677 0.00000 0.00000 0.00001 -0.00005 -0.39682 X11 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y11 -0.61709 0.00001 0.00000 0.00022 0.00018 -0.61691 Z11 -0.69938 0.00001 0.00000 0.00010 0.00003 -0.69935 X12 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y12 0.83345 -0.00001 0.00000 0.00008 0.00010 0.83355 Z12 -0.34123 0.00003 0.00000 0.00009 0.00012 -0.34110 X13 3.57220 -0.00001 0.00000 -0.00014 -0.00014 3.57205 Y13 2.89493 0.00000 0.00000 0.00007 0.00009 2.89502 Z13 -0.42620 -0.00002 0.00000 -0.00032 -0.00029 -0.42649 X14 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y14 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z14 0.28407 0.00001 0.00000 0.00015 0.00020 0.28428 X15 5.73886 0.00000 0.00000 -0.00021 -0.00020 5.73866 Y15 -2.43658 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z15 0.39677 -0.00001 0.00000 -0.00001 0.00005 0.39682 X16 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y16 0.61710 -0.00001 0.00000 -0.00022 -0.00019 0.61691 Z16 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.600184D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP84|Freq|RB3LYP|6-31G(d)|C6H10|BN711|21-O ct-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,-1.879457,-0.441045,0.180569|H,-1.890329,-1.531932,0.225541|C ,-0.560299,0.212146,0.490101|H,-0.673512,1.304076,0.470025|H,-0.243597 ,-0.053226,1.509237|C,0.5603,-0.212148,-0.4901|H,0.673513,-1.304078,-0 .470023|H,0.243597,0.053223,-1.509236|C,-2.999176,0.203169,-0.150326|H ,-3.036874,1.289387,-0.209962|H,-3.922396,-0.326549,-0.370096|C,1.8794 57,0.441045,-0.18057|H,1.890326,1.531932,-0.225537|C,2.999177,-0.20316 7,0.150324|H,3.036876,-1.289385,0.209963|H,3.922394,0.326553,0.3701||V ersion=EM64W-G09RevD.01|State=1-A|HF=-234.6117104|RMSD=2.451e-009|RMSF =1.362e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Dipole=-0.0000013,0. 0000001,0.0000037|DipoleDeriv=0.2082685,-0.0134586,0.0991336,0.1614521 ,0.1394144,-0.0173379,0.1884171,-0.0149336,-0.1379332,0.0041464,0.0111 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Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:32:02 2013.