Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4744. 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. 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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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part g\Boat_TS_Fr ozen_2_Freq.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/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=-5,116=1,140=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; --------------------------- Boat_TS_Frozen_2_B3LYP_Freq --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.177 1.22009 1.10367 C 0.4119 0.00001 1.42848 C -0.17698 -1.22009 1.10325 C -0.17698 -1.22009 -1.10325 C 0.4119 0.00001 -1.42848 C -0.177 1.22009 -1.10367 H 0.34396 2.14709 1.32903 H -1.26087 1.29986 1.11295 H 1.48701 0.00001 1.61466 H -1.26085 -1.29986 1.11279 H 0.34396 -2.14711 1.3286 H 0.34396 -2.14711 -1.3286 H -1.26085 -1.29986 -1.11279 H 1.48701 0.00001 -1.61466 H 0.34396 2.14709 -1.32903 H -1.26087 1.29986 -1.11295 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 -0.177003 1.220092 1.103669 2 6 0 0.411895 0.000008 1.428479 3 6 0 -0.176985 -1.220093 1.103253 4 6 0 -0.176985 -1.220093 -1.103253 5 6 0 0.411895 0.000008 -1.428479 6 6 0 -0.177003 1.220092 -1.103669 7 1 0 0.343956 2.147092 1.329030 8 1 0 -1.260868 1.299865 1.112949 9 1 0 1.487011 0.000008 1.614657 10 1 0 -1.260846 -1.299862 1.112793 11 1 0 0.343959 -2.147107 1.328597 12 1 0 0.343959 -2.147107 -1.328597 13 1 0 -1.260846 -1.299862 -1.112793 14 1 0 1.487011 0.000008 -1.614657 15 1 0 0.343956 2.147092 -1.329030 16 1 0 -1.260868 1.299865 -1.112949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 2.440186 1.393269 0.000000 4 C 3.290138 2.871427 2.206506 0.000000 5 C 2.871790 2.856957 2.871427 1.393269 0.000000 6 C 2.207338 2.871790 3.290138 2.440186 1.393165 7 H 1.086975 2.150459 3.414717 4.186325 3.495488 8 H 1.086836 2.141803 2.743189 3.526548 3.308567 9 H 2.125714 1.091117 2.125809 3.412413 3.227467 10 H 2.743168 2.141818 1.086835 2.468193 3.308442 11 H 3.414678 2.150510 1.086976 2.654173 3.495166 12 H 4.186329 3.495166 2.654173 1.086976 2.150510 13 H 3.526697 3.308442 2.468193 1.086835 2.141818 14 H 3.412747 3.227467 3.412413 2.125809 1.091117 15 H 2.654948 3.495488 4.186325 3.414717 2.150459 16 H 2.468708 3.308567 3.526548 2.743189 2.141803 6 7 8 9 10 6 C 0.000000 7 H 2.654948 0.000000 8 H 2.468708 1.827551 0.000000 9 H 3.412747 2.449108 3.080938 0.000000 10 H 3.526697 3.808365 2.599727 3.080950 0.000000 11 H 4.186329 4.294199 3.808357 2.449183 1.827511 12 H 3.414678 5.050062 4.518653 3.818299 3.041975 13 H 2.743168 4.518781 3.422354 4.084038 2.225586 14 H 2.125714 3.818617 4.084152 3.229313 4.084038 15 H 1.086975 2.658059 3.042451 3.818617 4.518781 16 H 1.086836 3.042451 2.225897 4.084152 3.422354 11 12 13 14 15 11 H 0.000000 12 H 2.657194 0.000000 13 H 3.041975 1.827511 0.000000 14 H 3.818299 2.449183 3.080950 0.000000 15 H 5.050062 4.294199 3.808365 2.449108 0.000000 16 H 4.518653 3.808357 2.599727 3.080938 1.827551 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177022 -1.220092 1.103669 2 6 0 -0.411867 -0.000003 1.428479 3 6 0 0.177022 1.220094 1.103253 4 6 0 0.177022 1.220094 -1.103253 5 6 0 -0.411867 -0.000003 -1.428479 6 6 0 0.177022 -1.220092 -1.103669 7 1 0 -0.343944 -2.147088 1.329030 8 1 0 1.260886 -1.299873 1.112949 9 1 0 -1.486983 0.000005 1.614657 10 1 0 1.260885 1.299855 1.112793 11 1 0 -0.343914 2.147111 1.328597 12 1 0 -0.343914 2.147111 -1.328597 13 1 0 1.260885 1.299855 -1.112793 14 1 0 -1.486983 0.000005 -1.614657 15 1 0 -0.343944 -2.147088 -1.329030 16 1 0 1.260886 -1.299873 -1.112949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424092 3.5666010 2.2802287 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1434112842 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= 2.11D-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 (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 of the initial guess is 1-A'. 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) = -234.543093051 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0102 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=27978206. 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= 1.11D+02 8.41D+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= 3.07D+01 1.29D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.24D+00 1.94D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.72D-03 1.71D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.86D-05 9.90D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.25D-08 3.58D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.30D-11 1.37D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.78D-14 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18444 -10.18444 -10.18441 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79549 -0.75759 -0.68436 -0.63889 Alpha occ. eigenvalues -- -0.56260 -0.52547 -0.47615 -0.44916 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36751 -0.35436 -0.34040 Alpha occ. eigenvalues -- -0.33398 -0.22861 -0.21280 Alpha virt. eigenvalues -- 0.00180 0.00835 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13492 0.14034 0.17731 0.18740 0.19105 Alpha virt. eigenvalues -- 0.19578 0.23222 0.23471 0.26875 0.32846 Alpha virt. eigenvalues -- 0.36267 0.40853 0.48510 0.49957 0.54636 Alpha virt. eigenvalues -- 0.55115 0.55844 0.58266 0.60940 0.62010 Alpha virt. eigenvalues -- 0.64530 0.64810 0.67152 0.70474 0.72807 Alpha virt. eigenvalues -- 0.78197 0.79568 0.83972 0.85406 0.87105 Alpha virt. eigenvalues -- 0.87695 0.88167 0.89978 0.91142 0.92634 Alpha virt. eigenvalues -- 0.94176 0.95472 0.98043 1.01387 1.09294 Alpha virt. eigenvalues -- 1.13653 1.21520 1.21868 1.27778 1.42528 Alpha virt. eigenvalues -- 1.53010 1.53081 1.53236 1.60692 1.64523 Alpha virt. eigenvalues -- 1.73591 1.78189 1.81244 1.86671 1.89406 Alpha virt. eigenvalues -- 1.96348 2.01941 2.05455 2.05810 2.06397 Alpha virt. eigenvalues -- 2.07096 2.13691 2.17982 2.25912 2.25991 Alpha virt. eigenvalues -- 2.30135 2.31343 2.35467 2.50911 2.51912 Alpha virt. eigenvalues -- 2.56668 2.58133 2.76028 2.81153 2.85095 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27092 4.29065 4.38718 Alpha virt. eigenvalues -- 4.42736 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092561 0.566679 -0.042808 -0.021178 -0.023280 0.107524 2 C 0.566679 4.723707 0.566424 -0.023316 -0.041546 -0.023280 3 C -0.042808 0.566424 5.092645 0.107822 -0.023316 -0.021178 4 C -0.021178 -0.023316 0.107822 5.092645 0.566424 -0.042808 5 C -0.023280 -0.041546 -0.023316 0.566424 4.723707 0.566679 6 C 0.107524 -0.023280 -0.021178 -0.042808 0.566679 5.092561 7 H 0.364840 -0.025869 0.005211 0.000206 0.000373 -0.007156 8 H 0.370466 -0.035414 -0.008947 0.001182 -0.001341 -0.013090 9 H -0.054235 0.377113 -0.054243 0.000339 -0.001128 0.000338 10 H -0.008945 -0.035407 0.370461 -0.013120 -0.001340 0.001183 11 H 0.005211 -0.025871 0.364839 -0.007187 0.000374 0.000207 12 H 0.000207 0.000374 -0.007187 0.364839 -0.025871 0.005211 13 H 0.001183 -0.001340 -0.013120 0.370461 -0.035407 -0.008945 14 H 0.000338 -0.001128 0.000339 -0.054243 0.377113 -0.054235 15 H -0.007156 0.000373 0.000206 0.005211 -0.025869 0.364840 16 H -0.013090 -0.001341 0.001182 -0.008947 -0.035414 0.370466 7 8 9 10 11 12 1 C 0.364840 0.370466 -0.054235 -0.008945 0.005211 0.000207 2 C -0.025869 -0.035414 0.377113 -0.035407 -0.025871 0.000374 3 C 0.005211 -0.008947 -0.054243 0.370461 0.364839 -0.007187 4 C 0.000206 0.001182 0.000339 -0.013120 -0.007187 0.364839 5 C 0.000373 -0.001341 -0.001128 -0.001340 0.000374 -0.025871 6 C -0.007156 -0.013090 0.000338 0.001183 0.000207 0.005211 7 H 0.567507 -0.041542 -0.007037 -0.000054 -0.000208 -0.000002 8 H -0.041542 0.575643 0.005752 0.005007 -0.000054 -0.000008 9 H -0.007037 0.005752 0.617624 0.005751 -0.007033 0.000054 10 H -0.000054 0.005007 0.005751 0.575644 -0.041532 0.000862 11 H -0.000208 -0.000054 -0.007033 -0.041532 0.567513 -0.001472 12 H -0.000002 -0.000008 0.000054 0.000862 -0.001472 0.567513 13 H -0.000008 -0.000173 -0.000051 -0.003862 0.000862 -0.041532 14 H 0.000054 -0.000051 -0.000315 -0.000051 0.000054 -0.007033 15 H -0.001467 0.000859 0.000054 -0.000008 -0.000002 -0.000208 16 H 0.000859 -0.003852 -0.000051 -0.000173 -0.000008 -0.000054 13 14 15 16 1 C 0.001183 0.000338 -0.007156 -0.013090 2 C -0.001340 -0.001128 0.000373 -0.001341 3 C -0.013120 0.000339 0.000206 0.001182 4 C 0.370461 -0.054243 0.005211 -0.008947 5 C -0.035407 0.377113 -0.025869 -0.035414 6 C -0.008945 -0.054235 0.364840 0.370466 7 H -0.000008 0.000054 -0.001467 0.000859 8 H -0.000173 -0.000051 0.000859 -0.003852 9 H -0.000051 -0.000315 0.000054 -0.000051 10 H -0.003862 -0.000051 -0.000008 -0.000173 11 H 0.000862 0.000054 -0.000002 -0.000008 12 H -0.041532 -0.007033 -0.000208 -0.000054 13 H 0.575644 0.005751 -0.000054 0.005007 14 H 0.005751 0.617624 -0.007037 0.005752 15 H -0.000054 -0.007037 0.567507 -0.041542 16 H 0.005007 0.005752 -0.041542 0.575643 Mulliken charges: 1 1 C -0.338319 2 C -0.020160 3 C -0.338331 4 C -0.338331 5 C -0.020160 6 C -0.338319 7 H 0.144291 8 H 0.145562 9 H 0.117066 10 H 0.145584 11 H 0.144306 12 H 0.144306 13 H 0.145584 14 H 0.117066 15 H 0.144291 16 H 0.145562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048465 2 C 0.096907 3 C -0.048441 4 C -0.048441 5 C 0.096907 6 C -0.048465 APT charges: 1 1 C 0.081344 2 C -0.122056 3 C 0.081464 4 C 0.081464 5 C -0.122056 6 C 0.081344 7 H -0.008505 8 H -0.013902 9 H 0.004171 10 H -0.013942 11 H -0.008574 12 H -0.008574 13 H -0.013942 14 H 0.004171 15 H -0.008505 16 H -0.013902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058937 2 C -0.117885 3 C 0.058948 4 C 0.058948 5 C -0.117885 6 C 0.058937 Electronic spatial extent (au): = 605.5568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0613 Y= 0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6118 YY= -35.5689 ZZ= -42.4834 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2763 YY= 2.3191 ZZ= -4.5954 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2126 YYY= -0.0007 ZZZ= 0.0000 XYY= -1.5462 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.5304 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8346 YYYY= -319.0878 ZZZZ= -436.1831 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2694 XXZZ= -79.0289 YYZZ= -119.4671 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.251434112842D+02 E-N=-9.924343120551D+02 KE= 2.321695912421D+02 Symmetry A' KE= 1.160492582000D+02 Symmetry A" KE= 1.161203330421D+02 Exact polarizability: 55.244 -0.005 80.966 0.000 0.000 72.809 Approx polarizability: 81.667 -0.019 140.167 0.000 0.000 124.903 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 --- -530.2367 -9.6836 -0.0014 -0.0013 -0.0011 15.2119 Low frequencies --- 17.5748 135.5464 261.6374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5202415 1.2089971 4.5742809 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 -- -530.2367 135.4905 261.6374 Red. masses -- 9.1603 2.2438 6.7656 Frc consts -- 1.5174 0.0243 0.2729 IR Inten -- 0.3347 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.43 0.16 0.04 -0.01 0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 0.14 3 6 0.01 0.03 -0.43 -0.16 0.04 0.01 0.01 0.01 0.35 4 6 0.01 0.03 0.43 0.16 -0.04 0.01 0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 0.01 -0.01 -0.35 7 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 0.01 -0.02 0.28 8 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 0.01 0.02 0.14 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 0.01 -0.02 0.13 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 0.01 0.02 0.28 12 1 0.02 -0.01 0.20 0.33 0.04 -0.04 0.01 0.02 -0.28 13 1 0.02 0.03 -0.15 0.17 -0.22 0.11 0.01 -0.02 -0.13 14 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.01 0.00 -0.20 15 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 0.01 -0.02 -0.28 16 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 0.01 0.02 -0.14 4 5 6 A" A" A" Frequencies -- 339.2252 384.7696 401.6136 Red. masses -- 4.4909 2.0932 1.7250 Frc consts -- 0.3045 0.1826 0.1639 IR Inten -- 0.0001 6.2630 2.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 -0.21 0.09 0.00 0.07 0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 -0.12 0.00 0.03 3 6 0.05 0.16 0.21 0.09 0.00 0.07 0.03 -0.09 -0.01 4 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 -0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 0.12 0.00 0.03 6 6 0.05 -0.16 -0.21 -0.09 0.00 0.07 -0.03 -0.09 -0.01 7 1 -0.04 0.15 -0.24 0.08 0.00 0.02 0.28 -0.04 0.02 8 1 -0.05 0.16 -0.21 0.09 0.05 0.25 0.05 0.37 -0.08 9 1 0.00 0.17 0.00 -0.07 0.00 -0.53 -0.10 0.00 0.11 10 1 0.05 0.16 0.21 0.09 -0.05 0.25 0.05 -0.37 -0.08 11 1 0.04 0.15 0.24 0.08 0.00 0.02 0.28 0.04 0.02 12 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 -0.28 -0.04 0.02 13 1 -0.05 -0.16 0.21 -0.09 0.05 0.25 -0.05 0.37 -0.08 14 1 0.00 -0.17 0.00 0.07 0.00 -0.53 0.10 0.00 0.11 15 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 -0.28 0.04 0.02 16 1 0.05 -0.16 -0.21 -0.09 -0.05 0.25 -0.05 -0.37 -0.08 7 8 9 A' A' A' Frequencies -- 403.9228 437.1167 747.3481 Red. masses -- 2.0929 1.8398 1.4066 Frc consts -- 0.2012 0.2071 0.4629 IR Inten -- 0.1515 0.0650 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 -0.02 -0.09 0.03 0.01 0.03 0.00 2 6 0.12 0.00 0.16 0.08 0.00 -0.11 0.00 0.00 0.13 3 6 -0.05 0.04 -0.04 -0.02 0.09 0.03 0.01 -0.03 0.00 4 6 -0.05 0.04 0.04 -0.02 0.09 -0.03 0.01 -0.03 0.00 5 6 0.12 0.00 -0.16 0.08 0.00 0.11 0.00 0.00 -0.13 6 6 -0.05 -0.04 0.04 -0.02 -0.09 -0.03 0.01 0.03 0.00 7 1 -0.12 0.02 0.07 -0.25 0.03 -0.01 -0.13 0.02 -0.38 8 1 -0.06 -0.19 -0.17 -0.04 -0.32 0.11 0.01 -0.08 0.22 9 1 0.17 0.00 0.49 0.05 0.00 -0.30 -0.06 0.00 -0.23 10 1 -0.06 0.19 -0.17 -0.04 0.32 0.11 0.01 0.08 0.22 11 1 -0.12 -0.02 0.07 -0.25 -0.03 -0.01 -0.13 -0.02 -0.38 12 1 -0.12 -0.02 -0.07 -0.25 -0.03 0.01 -0.13 -0.02 0.38 13 1 -0.06 0.19 0.17 -0.04 0.32 -0.11 0.01 0.08 -0.22 14 1 0.17 0.00 -0.49 0.05 0.00 0.30 -0.06 0.00 0.23 15 1 -0.12 0.02 -0.07 -0.25 0.03 0.01 -0.13 0.02 0.38 16 1 -0.06 -0.19 0.17 -0.04 -0.32 -0.11 0.01 -0.08 -0.22 10 11 12 A" A' A' Frequencies -- 769.3047 783.0700 831.5579 Red. masses -- 1.4510 1.1062 1.0966 Frc consts -- 0.5060 0.3997 0.4468 IR Inten -- 39.6534 1.7458 23.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.04 0.01 0.02 -0.02 0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 -0.05 0.00 3 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 0.02 0.03 0.00 4 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 0.02 0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 -0.05 0.00 6 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 -0.02 0.03 0.00 7 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 -0.02 -0.06 -0.38 8 1 0.02 -0.03 0.14 0.03 -0.19 0.30 -0.02 0.05 -0.30 9 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 0.19 0.07 0.28 0.02 -0.06 0.38 12 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 0.02 -0.06 -0.38 13 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 0.02 0.05 -0.30 14 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 -0.07 0.00 15 1 0.06 0.01 -0.39 -0.19 0.07 0.28 -0.02 -0.06 0.38 16 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 -0.02 0.05 0.30 13 14 15 A" A" A' Frequencies -- 864.7543 960.6051 981.7816 Red. masses -- 1.1886 1.0637 1.2357 Frc consts -- 0.5237 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.08 3 6 0.06 -0.03 0.00 0.03 -0.01 -0.01 -0.01 0.02 -0.04 4 6 -0.06 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.08 6 6 0.06 0.02 0.00 0.03 0.01 0.01 -0.01 -0.02 0.04 7 1 0.17 -0.08 0.30 0.16 -0.17 -0.20 0.07 0.02 0.35 8 1 -0.05 0.16 -0.29 -0.01 0.28 0.22 0.00 0.03 0.28 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.06 0.00 -0.27 10 1 0.05 0.16 0.29 0.01 0.28 -0.22 0.00 -0.02 0.28 11 1 -0.17 -0.08 -0.30 -0.16 -0.17 0.20 0.07 -0.02 0.35 12 1 0.17 0.08 -0.30 0.16 0.17 0.20 0.07 -0.02 -0.35 13 1 -0.05 -0.16 0.29 -0.01 -0.28 -0.22 0.00 -0.02 -0.28 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.06 0.00 0.27 15 1 -0.17 0.08 0.30 -0.16 0.17 -0.20 0.07 0.02 -0.35 16 1 0.05 -0.16 -0.29 0.01 -0.28 0.22 0.00 0.03 -0.28 16 17 18 A' A" A" Frequencies -- 989.3268 1012.9478 1020.0192 Red. masses -- 1.0831 1.3883 1.2414 Frc consts -- 0.6246 0.8393 0.7610 IR Inten -- 0.0931 0.2539 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 -0.01 0.07 4 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 0.01 -0.07 7 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 0.03 0.06 0.33 8 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 0.01 0.01 0.35 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 -0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.24 -0.01 0.01 -0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.36 -0.03 0.07 -0.34 12 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.36 0.03 -0.07 -0.34 13 1 0.01 0.27 0.24 -0.01 -0.01 -0.24 0.01 -0.01 -0.36 14 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 0.01 0.00 15 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 -0.03 -0.06 0.33 16 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 -0.01 -0.01 0.35 19 20 21 A' A" A' Frequencies -- 1037.3724 1040.6923 1080.0582 Red. masses -- 1.4364 1.4136 1.3458 Frc consts -- 0.9107 0.9020 0.9250 IR Inten -- 0.1748 42.6450 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.01 -0.03 -0.08 -0.01 0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.06 -0.05 0.00 -0.03 3 6 0.02 -0.09 -0.01 -0.03 0.08 -0.01 0.01 0.08 -0.01 4 6 0.02 -0.09 0.01 0.03 -0.08 -0.01 0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 0.06 -0.05 0.00 0.03 6 6 0.02 0.09 0.01 0.03 0.08 -0.01 0.01 -0.08 0.01 7 1 -0.21 0.25 0.11 0.20 -0.18 0.13 0.10 -0.16 -0.13 8 1 0.00 -0.08 0.24 -0.01 0.07 -0.20 0.03 0.03 0.31 9 1 0.07 0.00 0.34 -0.09 0.00 -0.45 0.03 0.00 0.42 10 1 0.00 0.08 0.24 -0.01 -0.07 -0.20 0.03 -0.03 0.31 11 1 -0.21 -0.25 0.11 0.20 0.18 0.13 0.10 0.16 -0.13 12 1 -0.21 -0.25 -0.11 -0.20 -0.18 0.13 0.10 0.16 0.13 13 1 0.00 0.08 -0.24 0.01 0.07 -0.20 0.03 -0.03 -0.31 14 1 0.07 0.00 -0.34 0.09 0.00 -0.45 0.03 0.00 -0.42 15 1 -0.21 0.25 -0.11 -0.20 0.18 0.13 0.10 -0.16 0.13 16 1 0.00 -0.08 -0.24 0.01 -0.07 -0.20 0.03 0.03 -0.31 22 23 24 A" A' A" Frequencies -- 1081.2444 1284.7957 1286.7501 Red. masses -- 1.3312 1.3792 2.1737 Frc consts -- 0.9170 1.3414 2.1205 IR Inten -- 7.2258 0.8650 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 3 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 4 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 6 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 7 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 8 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.17 -0.07 0.43 0.04 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 10 1 -0.02 0.09 -0.37 -0.05 -0.21 0.18 -0.07 -0.43 0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 12 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 13 1 0.02 -0.09 -0.37 -0.05 -0.21 -0.18 0.07 0.43 0.04 14 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 15 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 16 1 0.02 0.09 -0.37 0.04 -0.21 0.17 0.07 -0.43 0.04 25 26 27 A' A" A' Frequencies -- 1294.0021 1305.2037 1447.6642 Red. masses -- 2.0201 1.2586 1.3209 Frc consts -- 1.9929 1.2633 1.6310 IR Inten -- 0.5678 0.0000 4.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 0.05 -0.04 -0.02 -0.03 -0.01 0.01 2 6 0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.09 -0.02 0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 4 6 -0.09 -0.02 -0.02 0.05 0.04 0.02 0.03 -0.01 0.01 5 6 0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.09 0.03 -0.02 -0.05 0.04 -0.02 -0.03 -0.01 -0.01 7 1 0.01 -0.04 -0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 8 1 -0.06 0.42 0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 9 1 0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 -0.06 -0.41 0.16 -0.05 -0.19 0.04 0.03 -0.20 -0.02 11 1 0.02 0.04 -0.09 -0.05 -0.03 -0.01 -0.27 -0.20 0.06 12 1 0.02 0.04 0.09 0.05 0.03 -0.01 -0.27 -0.20 -0.06 13 1 -0.06 -0.41 -0.16 0.05 0.19 0.04 0.03 -0.20 0.02 14 1 0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.01 -0.04 0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 16 1 -0.06 0.42 -0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 28 29 30 A" A" A' Frequencies -- 1460.0877 1542.4783 1556.6935 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4922 1.8795 1.8453 IR Inten -- 0.0000 0.3402 5.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 -0.04 0.06 0.01 2 6 0.00 0.08 0.00 -0.04 0.00 0.02 0.03 0.00 -0.02 3 6 0.02 0.01 0.01 0.04 0.07 -0.01 -0.04 -0.06 0.01 4 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 -0.04 -0.06 -0.01 5 6 0.00 -0.08 0.00 0.04 0.00 0.02 0.03 0.00 0.02 6 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.01 7 1 0.31 -0.19 -0.03 -0.34 0.16 0.03 0.33 -0.15 -0.02 8 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 -0.06 -0.31 0.07 9 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 10 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 -0.06 0.31 0.07 11 1 -0.31 -0.19 0.03 -0.34 -0.16 0.03 0.33 0.16 -0.02 12 1 0.31 0.19 0.03 0.34 0.16 0.03 0.33 0.16 0.02 13 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 -0.06 0.31 -0.07 14 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 15 1 -0.31 0.19 -0.03 0.34 -0.16 0.03 0.33 -0.15 0.02 16 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 -0.06 -0.31 -0.07 31 32 33 A' A" A" Frequencies -- 1575.2073 1639.2840 3135.1663 Red. masses -- 1.8797 3.4711 1.0843 Frc consts -- 2.7480 5.4957 6.2795 IR Inten -- 0.2036 0.0000 8.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.06 0.00 0.01 3 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.06 0.00 0.01 6 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 -0.26 0.05 -0.05 0.20 0.01 0.01 -0.06 -0.10 0.02 8 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 0.03 0.00 0.00 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 -0.20 0.01 -0.01 -0.06 0.10 0.02 12 1 0.26 0.05 -0.05 0.20 -0.01 -0.01 0.06 -0.10 0.02 13 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 -0.03 0.00 0.00 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.67 0.00 -0.12 15 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 0.06 0.10 0.02 16 1 0.06 0.33 0.09 0.09 0.29 0.02 -0.03 0.00 0.00 34 35 36 A' A" A" Frequencies -- 3138.3729 3147.9328 3151.9112 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2997 6.1786 6.2134 IR Inten -- 33.3435 0.0002 10.7354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 4 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 7 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 -0.15 -0.25 0.06 8 1 0.01 0.00 0.00 0.39 -0.02 0.00 0.39 -0.02 -0.01 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 -0.39 -0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 -0.15 0.25 0.06 12 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 0.15 -0.25 0.06 13 1 0.01 0.00 0.00 0.39 0.02 0.00 -0.39 -0.02 -0.01 14 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 15 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 0.15 0.25 0.06 16 1 0.01 0.00 0.00 -0.39 0.02 0.00 -0.39 0.02 -0.01 37 38 39 A' A' A" Frequencies -- 3157.4022 3163.0360 3226.2844 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1982 6.2461 6.8476 IR Inten -- 31.5162 5.2532 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.02 -0.03 0.00 -0.04 -0.03 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 0.02 0.03 0.00 0.04 -0.03 -0.01 4 6 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.04 0.03 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 -0.01 0.02 -0.03 0.00 0.04 0.03 0.01 7 1 0.17 0.28 -0.07 0.17 0.28 -0.07 0.18 0.33 -0.08 8 1 -0.37 0.02 0.00 -0.36 0.02 0.01 0.30 -0.02 0.00 9 1 0.00 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 0.00 10 1 0.37 0.02 0.00 -0.36 -0.02 0.01 -0.31 -0.03 0.00 11 1 -0.17 0.29 0.07 0.17 -0.28 -0.06 -0.19 0.34 0.08 12 1 -0.17 0.29 -0.07 0.17 -0.28 0.06 0.19 -0.34 0.08 13 1 0.37 0.02 0.00 -0.36 -0.02 -0.01 0.31 0.03 0.00 14 1 0.00 0.00 0.00 0.10 0.00 0.02 0.00 0.00 0.00 15 1 0.17 0.28 0.07 0.17 0.28 0.07 -0.18 -0.33 -0.08 16 1 -0.37 0.02 0.00 -0.36 0.02 -0.01 -0.30 0.02 0.00 40 41 42 A" A' A' Frequencies -- 3227.3815 3237.5909 3241.3694 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8464 6.8850 6.8979 IR Inten -- 1.2048 14.5748 48.4516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 4 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 7 1 0.19 0.33 -0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 8 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 9 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 0.18 -0.32 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 -0.18 0.32 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 13 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 14 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 15 1 -0.19 -0.33 -0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 16 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.25281 506.01153 791.47378 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44241 3.56660 2.28023 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.2 (Joules/Mol) 88.32248 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.94 376.44 488.07 553.60 577.83 (Kelvin) 581.15 628.91 1075.27 1106.86 1126.66 1196.42 1244.19 1382.09 1412.56 1423.42 1457.40 1467.58 1492.55 1497.32 1553.96 1555.67 1848.53 1851.34 1861.78 1877.89 2082.86 2100.74 2219.28 2239.73 2266.37 2358.56 4510.80 4515.41 4529.17 4534.89 4542.79 4550.90 4641.90 4643.48 4658.17 4663.60 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.521 77.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.559 11.501 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612497D-51 -51.212896 -117.922052 Total V=0 0.337173D+14 13.527853 31.149032 Vib (Bot) 0.145132D-63 -63.838237 -146.992972 Vib (Bot) 1 0.150253D+01 0.176824 0.407153 Vib (Bot) 2 0.741771D+00 -0.129730 -0.298715 Vib (Bot) 3 0.547648D+00 -0.261499 -0.602123 Vib (Bot) 4 0.468333D+00 -0.329445 -0.758575 Vib (Bot) 5 0.443276D+00 -0.353326 -0.813563 Vib (Bot) 6 0.439993D+00 -0.356554 -0.820997 Vib (Bot) 7 0.396387D+00 -0.401881 -0.925365 Vib (V=0) 0.798936D+01 0.902512 2.078111 Vib (V=0) 1 0.208354D+01 0.318803 0.734070 Vib (V=0) 2 0.139455D+01 0.144435 0.332573 Vib (V=0) 3 0.124156D+01 0.093969 0.216372 Vib (V=0) 4 0.118508D+01 0.073748 0.169811 Vib (V=0) 5 0.116820D+01 0.067518 0.155466 Vib (V=0) 6 0.116603D+01 0.066709 0.153603 Vib (V=0) 7 0.113806D+01 0.056166 0.129326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144392D+06 5.159543 11.880287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001195 -0.000020037 0.000045006 2 6 0.000001826 0.000030046 -0.000013344 3 6 -0.000009237 -0.000007684 -0.000049031 4 6 -0.000009237 -0.000007684 0.000049031 5 6 0.000001826 0.000030046 0.000013344 6 6 0.000001195 -0.000020037 -0.000045006 7 1 0.000007246 0.000000862 -0.000017733 8 1 -0.000002263 0.000008569 0.000004097 9 1 -0.000000289 -0.000001272 0.000023948 10 1 -0.000005006 -0.000010276 0.000021918 11 1 0.000006528 -0.000000208 -0.000010030 12 1 0.000006528 -0.000000208 0.000010030 13 1 -0.000005006 -0.000010276 -0.000021918 14 1 -0.000000289 -0.000001272 -0.000023948 15 1 0.000007246 0.000000862 0.000017733 16 1 -0.000002263 0.000008569 -0.000004097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049031 RMS 0.000018090 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 --- -0.11710 0.00154 0.01009 0.01016 0.01233 Eigenvalues --- 0.01233 0.01585 0.01690 0.02777 0.02862 Eigenvalues --- 0.03290 0.03486 0.03533 0.04669 0.05032 Eigenvalues --- 0.06882 0.07026 0.07815 0.07986 0.08413 Eigenvalues --- 0.08816 0.12731 0.14289 0.15688 0.15958 Eigenvalues --- 0.16071 0.20235 0.20624 0.28384 0.30109 Eigenvalues --- 0.42204 0.48824 0.61713 0.63525 0.80040 Eigenvalues --- 0.91248 0.93061 0.93336 1.06667 1.11601 Eigenvalues --- 1.12783 1.25219 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Z4 Z3 Z6 Z1 Y5 1 -0.48854 0.48854 0.48800 -0.48800 -0.06697 Y2 Z15 Z7 Z11 Z12 1 -0.06697 0.06287 -0.06287 0.06282 -0.06282 Angle between quadratic step and forces= 48.40 degrees. ClnCor: largest displacement from symmetrization is 9.69D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 11. TrRot= -0.000047 -0.000005 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.33449 0.00000 0.00000 -0.00001 -0.00006 -0.33455 Y1 2.30564 -0.00002 0.00000 0.00001 0.00000 2.30564 Z1 2.08563 0.00005 0.00000 0.00030 0.00030 2.08594 X2 0.77837 0.00000 0.00000 -0.00022 -0.00027 0.77810 Y2 0.00002 0.00003 0.00000 0.00010 0.00010 0.00011 Z2 2.69943 -0.00001 0.00000 0.00005 0.00005 2.69948 X3 -0.33445 -0.00001 0.00000 -0.00003 -0.00007 -0.33453 Y3 -2.30564 -0.00001 0.00000 -0.00014 -0.00014 -2.30578 Z3 2.08485 -0.00005 0.00000 -0.00056 -0.00056 2.08429 X4 -0.33445 -0.00001 0.00000 -0.00003 -0.00007 -0.33453 Y4 -2.30564 -0.00001 0.00000 -0.00014 -0.00014 -2.30578 Z4 -2.08485 0.00005 0.00000 0.00056 0.00056 -2.08429 X5 0.77837 0.00000 0.00000 -0.00022 -0.00027 0.77810 Y5 0.00002 0.00003 0.00000 0.00010 0.00010 0.00011 Z5 -2.69943 0.00001 0.00000 -0.00005 -0.00005 -2.69948 X6 -0.33449 0.00000 0.00000 -0.00001 -0.00006 -0.33455 Y6 2.30564 -0.00002 0.00000 0.00001 0.00000 2.30564 Z6 -2.08563 -0.00005 0.00000 -0.00030 -0.00030 -2.08594 X7 0.64998 0.00001 0.00000 0.00051 0.00045 0.65044 Y7 4.05742 0.00000 0.00000 -0.00004 -0.00004 4.05738 Z7 2.51150 -0.00002 0.00000 -0.00085 -0.00085 2.51066 X8 -2.38269 0.00000 0.00000 0.00003 -0.00002 -2.38271 Y8 2.45639 0.00001 0.00000 0.00059 0.00058 2.45697 Z8 2.10317 0.00000 0.00000 0.00002 0.00002 2.10319 X9 2.81004 0.00000 0.00000 -0.00031 -0.00036 2.80968 Y9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 Z9 3.05126 0.00002 0.00000 0.00064 0.00064 3.05190 X10 -2.38265 -0.00001 0.00000 -0.00001 -0.00005 -2.38271 Y10 -2.45638 -0.00001 0.00000 -0.00065 -0.00066 -2.45704 Z10 2.10287 0.00002 0.00000 0.00047 0.00047 2.10334 X11 0.64999 0.00001 0.00000 0.00042 0.00038 0.65037 Y11 -4.05744 0.00000 0.00000 0.00015 0.00014 -4.05730 Z11 2.51068 -0.00001 0.00000 -0.00024 -0.00024 2.51044 X12 0.64999 0.00001 0.00000 0.00042 0.00038 0.65037 Y12 -4.05744 0.00000 0.00000 0.00015 0.00014 -4.05730 Z12 -2.51068 0.00001 0.00000 0.00024 0.00024 -2.51044 X13 -2.38265 -0.00001 0.00000 -0.00001 -0.00005 -2.38271 Y13 -2.45638 -0.00001 0.00000 -0.00065 -0.00066 -2.45704 Z13 -2.10287 -0.00002 0.00000 -0.00047 -0.00047 -2.10334 X14 2.81004 0.00000 0.00000 -0.00031 -0.00036 2.80968 Y14 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 Z14 -3.05126 -0.00002 0.00000 -0.00064 -0.00064 -3.05190 X15 0.64998 0.00001 0.00000 0.00051 0.00045 0.65044 Y15 4.05742 0.00000 0.00000 -0.00004 -0.00004 4.05738 Z15 -2.51150 0.00002 0.00000 0.00085 0.00085 -2.51066 X16 -2.38269 0.00000 0.00000 0.00003 -0.00002 -2.38271 Y16 2.45639 0.00001 0.00000 0.00059 0.00058 2.45697 Z16 -2.10317 0.00000 0.00000 -0.00002 -0.00002 -2.10319 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.891102D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|29-No v-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||Boat_TS_Frozen_2_B 3LYP_Freq||0,1|C,-0.17700324,1.22009233,1.10366902|C,0.41189509,0.0000 0823,1.42847853|C,-0.17698486,-1.22009322,1.10325307|C,-0.17698486,-1. 22009322,-1.10325307|C,0.41189509,0.00000823,-1.42847853|C,-0.17700324 ,1.22009233,-1.10366902|H,0.34395587,2.14709195,1.32902968|H,-1.260867 86,1.29986482,1.11294862|H,1.48701118,0.00000763,1.61465657|H,-1.26084 636,-1.29986238,1.11279298|H,0.34395902,-2.14710675,1.32859718|H,0.343 95902,-2.14710675,-1.32859718|H,-1.26084636,-1.29986238,-1.11279298|H, 1.48701118,0.00000763,-1.61465657|H,0.34395587,2.14709195,-1.32902968| H,-1.26086786,1.29986482,-1.11294862||Version=EM64W-G09RevD.01|State=1 -A'|HF=-234.5430931|RMSD=8.747e-009|RMSF=1.809e-005|ZeroPoint=0.140750 8|Thermal=0.1470859|Dipole=-0.0241098,-0.0001617,0.|DipoleDeriv=0.0896 991,0.0283188,-0.12731,0.0417193,0.0686069,-0.0202006,0.060229,0.00910 01,0.0857247,0.1362533,0.0000498,0.2146541,0.0000474,-0.0535746,0.0002 729,-0.021529,0.0002665,-0.4488471,0.0896962,-0.0283188,-0.1273971,-0. 0417551,0.0688283,0.0201975,0.0601153,-0.009204,0.0858667,0.0896962,-0 .0283188,0.1273971,-0.0417551,0.0688283,-0.0201975,-0.0601153,0.009204 1,0.0858667,0.1362533,0.0000498,-0.2146541,0.0000474,-0.0535746,-0.000 2729,0.021529,-0.0002665,-0.4488471,0.0896992,0.0283188,0.12731,0.0417 193,0.0686069,0.0202006,-0.060229,-0.0091002,0.0857247,0.0142709,-0.05 25551,-0.0115471,-0.0406573,-0.0699903,-0.0478646,-0.020857,-0.0938109 ,0.0302051,-0.1038626,0.0270966,0.0168599,-0.0179146,0.0148368,-0.0161 481,-0.0109765,-0.0380338,0.0473205,-0.1364611,0.0000034,-0.0976693,-0 .0000011,0.0265412,-0.0000345,-0.0155605,-0.0000526,0.1224341,-0.10387 77,-0.0271547,0.0169361,0.017901,0.0147995,0.0161382,-0.010938,0.03805 16,0.0472517,0.0142819,0.0525601,-0.0115358,0.0406605,-0.0700478,0.047 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Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 10:37:25 2013.