Entering Link 1 = C:\G09W\l1.exe PID= 3428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_A1_FRE.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.55824 -0.30969 0.53926 H 0.42576 -1.17885 1.17825 H 0.45174 0.57332 1.15828 C -0.55807 -0.30804 -0.53961 H -0.45142 0.57666 -1.1562 H -0.42576 -1.17543 -1.18102 C -1.92959 -0.34678 0.08815 H -2.15655 -1.23481 0.65371 C 1.92971 -0.3467 -0.08877 H 2.15726 -1.23406 -0.65514 C -2.82135 0.61739 0.00258 H -2.63045 1.51789 -0.55184 H -3.78006 0.54654 0.48011 C 2.82108 0.6177 -0.0017 H 2.62955 1.51751 0.55362 H 3.77988 0.54797 -0.4792 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 0.558238 -0.309685 0.539256 2 1 0 0.425759 -1.178848 1.178251 3 1 0 0.451740 0.573318 1.158280 4 6 0 -0.558073 -0.308043 -0.539613 5 1 0 -0.451418 0.576660 -1.156199 6 1 0 -0.425761 -1.175428 -1.181016 7 6 0 -1.929591 -0.346779 0.088151 8 1 0 -2.156554 -1.234809 0.653711 9 6 0 1.929707 -0.346699 -0.088774 10 1 0 2.157260 -1.234058 -0.655144 11 6 0 -2.821351 0.617386 0.002580 12 1 0 -2.630454 1.517890 -0.551839 13 1 0 -3.780057 0.546539 0.480111 14 6 0 2.821078 0.617696 -0.001697 15 1 0 2.629551 1.517508 0.553618 16 1 0 3.779884 0.547965 -0.479199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 H 1.083617 1.752472 0.000000 4 C 1.552453 2.162703 2.163183 0.000000 5 H 2.163234 3.049738 2.484455 1.083630 0.000000 6 H 2.162661 2.508234 3.049660 1.086858 1.752452 7 C 2.528669 2.725496 2.768121 1.508857 2.141528 8 H 2.870375 2.635643 3.213582 2.199559 3.076472 9 C 1.508880 2.135342 2.141486 2.528596 2.767986 10 H 2.199529 2.522396 3.076347 2.871217 3.214803 11 C 3.545293 3.892606 3.471413 2.504560 2.638373 12 H 3.833833 4.427871 3.649198 2.762054 2.449360 13 H 4.422377 4.599266 4.285876 3.485876 3.709212 14 C 2.504618 3.218292 2.638424 3.544715 3.470416 15 H 2.762097 3.537966 2.449484 3.832589 3.647059 16 H 3.485946 4.120580 3.709248 4.422021 4.285215 6 7 8 9 10 6 H 0.000000 7 C 2.135169 0.000000 8 H 2.522973 1.077018 0.000000 9 C 2.725438 3.863351 4.247064 0.000000 10 H 2.636660 4.247600 4.508003 1.077015 0.000000 11 C 3.217753 1.316120 2.072813 4.848748 5.352290 12 H 3.537018 2.092316 3.042250 4.948352 5.523232 13 H 4.120172 2.091859 2.416423 5.807143 6.301671 14 C 3.892050 4.848416 5.351463 1.316124 2.072834 15 H 4.426713 4.947525 5.521962 2.092299 3.042249 16 H 4.598922 5.806940 6.301037 2.091892 2.416500 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073393 1.824837 0.000000 14 C 5.642431 5.552676 6.619077 0.000000 15 H 5.552134 5.374913 6.483152 1.074579 0.000000 16 H 6.619157 6.483708 7.620563 1.073396 1.824826 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 -0.558238 -0.309685 -0.539256 2 1 0 -0.425759 -1.178848 -1.178251 3 1 0 -0.451740 0.573318 -1.158280 4 6 0 0.558073 -0.308043 0.539613 5 1 0 0.451418 0.576660 1.156199 6 1 0 0.425761 -1.175428 1.181016 7 6 0 1.929591 -0.346779 -0.088151 8 1 0 2.156554 -1.234809 -0.653711 9 6 0 -1.929707 -0.346699 0.088774 10 1 0 -2.157260 -1.234058 0.655144 11 6 0 2.821351 0.617386 -0.002580 12 1 0 2.630454 1.517890 0.551839 13 1 0 3.780057 0.546539 -0.480111 14 6 0 -2.821078 0.617696 0.001697 15 1 0 -2.629551 1.517508 -0.553618 16 1 0 -3.779884 0.547965 0.479199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4127578 1.4220867 1.3775462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2957920507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602327 A.U. after 11 cycles Convg = 0.5774D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D+01 2.42D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.87D-04 4.98D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.21D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.77D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.19D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.09D-13 1.52D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 3.51D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.62D-08. Inverted reduced A of dimension 288 with in-core refinement. Isotropic polarizability for W= 0.000000 57.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75997 -0.75536 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51606 -0.50737 -0.48285 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43975 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89316 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97508 0.99922 1.01450 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10570 1.12083 1.12151 1.12706 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28795 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39104 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47147 1.62022 1.64193 1.73399 Alpha virt. eigenvalues -- 1.73435 1.79834 1.99835 2.14839 2.23389 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464815 0.385503 0.389211 0.233692 -0.042663 -0.050094 2 H 0.385503 0.512144 -0.022513 -0.050087 0.003074 -0.000965 3 H 0.389211 -0.022513 0.488048 -0.042676 -0.001120 0.003075 4 C 0.233692 -0.050087 -0.042676 5.464855 0.389218 0.385481 5 H -0.042663 0.003074 -0.001120 0.389218 0.488028 -0.022513 6 H -0.050094 -0.000965 0.003075 0.385481 -0.022513 0.512190 7 C -0.081834 0.000340 0.000416 0.272575 -0.047371 -0.048117 8 H -0.000073 0.001579 0.000191 -0.040283 0.002133 -0.000484 9 C 0.272612 -0.048076 -0.047381 -0.081867 0.000414 0.000339 10 H -0.040286 -0.000489 0.002134 -0.000068 0.000191 0.001574 11 C 0.000820 0.000192 0.000842 -0.079771 0.001736 0.000964 12 H 0.000054 0.000004 0.000054 -0.001869 0.002200 0.000058 13 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 14 C -0.079767 0.000967 0.001735 0.000818 0.000844 0.000193 15 H -0.001870 0.000057 0.002199 0.000055 0.000055 0.000004 16 H 0.002630 -0.000062 0.000057 -0.000068 -0.000009 0.000000 7 8 9 10 11 12 1 C -0.081834 -0.000073 0.272612 -0.040286 0.000820 0.000054 2 H 0.000340 0.001579 -0.048076 -0.000489 0.000192 0.000004 3 H 0.000416 0.000191 -0.047381 0.002134 0.000842 0.000054 4 C 0.272575 -0.040283 -0.081867 -0.000068 -0.079771 -0.001869 5 H -0.047371 0.002133 0.000414 0.000191 0.001736 0.002200 6 H -0.048117 -0.000484 0.000339 0.001574 0.000964 0.000058 7 C 5.269485 0.397886 0.004569 -0.000063 0.545291 -0.054730 8 H 0.397886 0.460063 -0.000063 0.000002 -0.040754 0.002314 9 C 0.004569 -0.000063 5.269462 0.397885 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397885 0.460059 0.000000 0.000000 11 C 0.545291 -0.040754 -0.000035 0.000000 5.194366 0.399768 12 H -0.054730 0.002314 -0.000002 0.000000 0.399768 0.468206 13 H -0.051324 -0.002132 0.000001 0.000000 0.396079 -0.021617 14 C -0.000035 0.000000 0.545281 -0.040753 0.000000 0.000000 15 H -0.000002 0.000000 -0.054733 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051316 -0.002132 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079767 -0.001870 0.002630 2 H 0.000000 0.000967 0.000057 -0.000062 3 H -0.000009 0.001735 0.002199 0.000057 4 C 0.002631 0.000818 0.000055 -0.000068 5 H 0.000057 0.000844 0.000055 -0.000009 6 H -0.000062 0.000193 0.000004 0.000000 7 C -0.051324 -0.000035 -0.000002 0.000001 8 H -0.002132 0.000000 0.000000 0.000000 9 C 0.000001 0.545281 -0.054733 -0.051316 10 H 0.000000 -0.040753 0.002314 -0.002132 11 C 0.396079 0.000000 0.000000 0.000000 12 H -0.021617 0.000000 0.000000 0.000000 13 H 0.466474 0.000000 0.000000 0.000000 14 C 0.000000 5.194366 0.399767 0.396077 15 H 0.000000 0.399767 0.468208 -0.021617 16 H 0.000000 0.396077 -0.021617 0.466458 Mulliken atomic charges: 1 1 C -0.452685 2 H 0.218333 3 H 0.225738 4 C -0.452636 5 H 0.225727 6 H 0.218359 7 C -0.207086 8 H 0.219621 9 C -0.207089 10 H 0.219633 11 C -0.419498 12 H 0.205561 13 H 0.209971 14 C -0.419494 15 H 0.205564 16 H 0.209982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008614 4 C -0.008550 7 C 0.012535 9 C 0.012544 11 C -0.003967 14 C -0.003949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.079506 2 H -0.023777 3 H -0.017690 4 C 0.079445 5 H -0.017684 6 H -0.023798 7 C 0.028377 8 H 0.010076 9 C 0.028376 10 H 0.010071 11 C -0.144694 12 H 0.036695 13 H 0.031535 14 C -0.144691 15 H 0.036700 16 H 0.031553 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038039 2 H 0.000000 3 H 0.000000 4 C 0.037963 5 H 0.000000 6 H 0.000000 7 C 0.038453 8 H 0.000000 9 C 0.038447 10 H 0.000000 11 C -0.076464 12 H 0.000000 13 H 0.000000 14 C -0.076438 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 894.9329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.2019 Z= 0.0000 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1311 ZZ= -40.7039 XY= -0.0011 XZ= -1.8712 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8787 ZZ= -1.6941 XY= -0.0011 XZ= -1.8712 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0818 ZZZ= 0.0006 XYY= 0.0033 XXY= 4.8112 XXZ= -0.0007 XZZ= -0.0046 YZZ= -0.7235 YYZ= -0.0009 XYZ= 5.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2905 YYYY= -120.6618 ZZZZ= -94.9214 XXXY= -0.0267 XXXZ= -41.5925 YYYX= 0.0058 YYYZ= 0.0051 ZZZX= -1.2379 ZZZY= -0.0118 XXYY= -185.2430 XXZZ= -198.6930 YYZZ= -33.6478 XXYZ= -0.0044 YYXZ= 1.9384 ZZXY= -0.0033 N-N= 2.132957920507D+02 E-N=-9.647721210043D+02 KE= 2.312827529363D+02 Exact polarizability: 77.806 -0.003 58.025 -5.611 -0.014 36.503 Approx polarizability: 54.885 -0.002 54.226 -4.578 -0.016 32.495 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 --- -3.4113 0.0001 0.0006 0.0008 1.7681 2.1868 Low frequencies --- 76.4670 98.3247 109.1399 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 -- 76.4670 98.3247 109.1399 Red. masses -- 2.8382 2.0417 2.4963 Frc consts -- 0.0098 0.0116 0.0175 IR Inten -- 0.0143 0.0035 0.1352 Raman Activ -- 10.9046 6.8475 2.7175 Depolar (P) -- 0.7334 0.7499 0.7500 Depolar (U) -- 0.8462 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.02 0.04 0.11 -0.04 0.06 0.16 0.10 2 1 0.00 0.17 -0.02 0.15 0.17 -0.10 0.02 0.30 -0.10 3 1 -0.10 0.17 0.05 0.01 0.17 0.04 0.12 0.29 0.30 4 6 0.02 0.14 -0.02 -0.04 0.11 0.04 0.06 -0.16 0.10 5 1 0.10 0.17 -0.05 -0.01 0.17 -0.04 0.12 -0.29 0.30 6 1 0.00 0.17 0.02 -0.15 0.17 0.10 0.02 -0.30 -0.10 7 6 0.00 0.02 -0.07 0.00 -0.07 0.13 0.03 -0.08 0.03 8 1 -0.16 0.05 -0.18 0.02 -0.22 0.37 0.08 -0.09 0.08 9 6 0.00 0.02 0.07 0.00 -0.07 -0.13 0.03 0.08 0.03 10 1 0.16 0.05 0.18 -0.02 -0.22 -0.37 0.08 0.09 0.08 11 6 0.17 -0.15 0.06 0.00 -0.05 -0.10 -0.08 0.04 -0.12 12 1 0.34 -0.19 0.18 -0.02 0.11 -0.35 -0.14 0.06 -0.18 13 1 0.16 -0.27 0.04 0.02 -0.18 -0.04 -0.11 0.12 -0.20 14 6 -0.17 -0.15 -0.06 0.00 -0.05 0.10 -0.08 -0.04 -0.12 15 1 -0.34 -0.19 -0.18 0.02 0.11 0.35 -0.14 -0.06 -0.18 16 1 -0.16 -0.26 -0.04 -0.02 -0.18 0.04 -0.11 -0.12 -0.20 4 5 6 A A A Frequencies -- 245.3580 376.8667 467.7931 Red. masses -- 1.8924 2.7016 1.9818 Frc consts -- 0.0671 0.2261 0.2555 IR Inten -- 0.3165 0.0648 0.0030 Raman Activ -- 2.9974 9.6043 5.3011 Depolar (P) -- 0.7500 0.4960 0.3640 Depolar (U) -- 0.8571 0.6631 0.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.14 -0.09 -0.06 0.06 0.05 -0.08 -0.08 2 1 0.11 0.01 0.12 -0.17 -0.08 0.06 0.01 -0.21 0.09 3 1 0.04 -0.01 0.15 -0.09 -0.09 0.01 0.21 -0.19 -0.20 4 6 0.02 0.02 0.14 0.09 -0.06 -0.06 -0.05 -0.08 0.08 5 1 0.04 0.01 0.15 0.09 -0.09 -0.01 -0.21 -0.19 0.20 6 1 0.11 0.00 0.12 0.17 -0.08 -0.06 -0.01 -0.21 -0.09 7 6 -0.07 0.08 -0.07 0.19 0.01 0.02 -0.03 0.10 0.09 8 1 -0.26 0.19 -0.32 0.36 -0.09 0.23 -0.12 0.14 -0.01 9 6 -0.07 -0.08 -0.07 -0.19 0.01 -0.02 0.03 0.10 -0.09 10 1 -0.26 -0.19 -0.32 -0.36 -0.09 -0.23 0.12 0.14 0.01 11 6 0.04 -0.03 -0.05 0.15 0.06 -0.01 0.09 0.01 -0.05 12 1 0.26 -0.13 0.18 0.03 0.17 -0.23 0.38 0.04 -0.01 13 1 -0.07 -0.02 -0.28 0.24 -0.01 0.18 -0.03 -0.16 -0.28 14 6 0.04 0.03 -0.05 -0.15 0.06 0.01 -0.09 0.01 0.05 15 1 0.26 0.13 0.18 -0.03 0.17 0.23 -0.38 0.04 0.01 16 1 -0.07 0.02 -0.28 -0.24 -0.01 -0.18 0.03 -0.16 0.28 7 8 9 A A A Frequencies -- 478.4889 688.5074 741.1491 Red. masses -- 1.8388 1.5079 1.4860 Frc consts -- 0.2480 0.4212 0.4809 IR Inten -- 1.4713 7.3823 28.3199 Raman Activ -- 0.2320 15.0059 7.1909 Depolar (P) -- 0.7500 0.5232 0.7500 Depolar (U) -- 0.8571 0.6870 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.03 -0.03 0.00 -0.05 -0.03 0.01 -0.06 2 1 -0.03 0.20 -0.23 0.09 0.13 -0.20 -0.21 -0.06 0.00 3 1 -0.22 0.19 0.17 -0.07 0.13 0.12 -0.08 -0.04 -0.14 4 6 -0.09 -0.04 -0.03 0.03 0.00 0.05 -0.03 -0.01 -0.06 5 1 -0.22 -0.19 0.17 0.07 0.13 -0.12 -0.08 0.04 -0.14 6 1 -0.03 -0.20 -0.23 -0.09 0.13 0.20 -0.21 0.06 0.00 7 6 -0.03 0.10 0.07 0.10 -0.07 0.06 0.05 -0.04 0.11 8 1 0.00 0.04 0.18 0.00 0.07 -0.20 -0.03 0.11 -0.15 9 6 -0.03 -0.10 0.07 -0.10 -0.07 -0.06 0.05 0.04 0.11 10 1 0.00 -0.04 0.18 0.00 0.07 0.20 -0.03 -0.11 -0.15 11 6 0.10 0.00 -0.03 0.02 0.03 -0.01 0.01 0.02 -0.01 12 1 0.28 0.14 -0.20 0.07 -0.13 0.26 0.18 -0.10 0.24 13 1 0.09 -0.27 -0.02 -0.13 0.30 -0.37 -0.19 0.19 -0.44 14 6 0.10 0.00 -0.03 -0.02 0.03 0.01 0.01 -0.02 -0.01 15 1 0.28 -0.14 -0.20 -0.07 -0.13 -0.26 0.18 0.10 0.24 16 1 0.09 0.27 -0.02 0.13 0.30 0.37 -0.19 -0.19 -0.44 10 11 12 A A A Frequencies -- 859.6188 971.6042 1032.3582 Red. masses -- 1.2353 3.2594 2.0690 Frc consts -- 0.5378 1.8129 1.2992 IR Inten -- 0.7600 0.3431 0.4106 Raman Activ -- 0.3417 0.5504 7.5703 Depolar (P) -- 0.0208 0.7500 0.2219 Depolar (U) -- 0.0408 0.8571 0.3632 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 0.22 -0.03 -0.11 0.13 -0.01 -0.12 2 1 -0.09 0.21 -0.40 0.26 0.04 -0.20 0.17 0.00 -0.12 3 1 0.12 0.20 0.42 0.12 0.04 -0.03 0.27 0.02 -0.05 4 6 -0.02 -0.08 -0.01 0.22 0.03 -0.11 -0.13 -0.01 0.12 5 1 -0.12 0.20 -0.42 0.12 -0.04 -0.03 -0.27 0.02 0.05 6 1 0.09 0.21 0.40 0.26 -0.04 -0.20 -0.17 0.00 0.12 7 6 -0.03 0.04 -0.01 -0.12 0.05 0.10 0.04 -0.01 -0.09 8 1 0.06 0.04 0.01 -0.13 0.06 0.09 -0.09 -0.07 -0.04 9 6 0.03 0.04 0.01 -0.12 -0.05 0.10 -0.04 -0.01 0.09 10 1 -0.06 0.04 -0.01 -0.13 -0.06 0.09 0.09 -0.07 0.04 11 6 0.00 0.01 0.01 -0.12 -0.04 0.03 0.07 0.01 -0.05 12 1 0.11 0.07 -0.05 0.18 0.05 -0.02 -0.27 -0.10 0.01 13 1 0.01 -0.15 0.04 -0.24 -0.35 -0.16 0.27 0.26 0.31 14 6 0.00 0.01 -0.01 -0.12 0.04 0.03 -0.07 0.01 0.05 15 1 -0.11 0.07 0.05 0.18 -0.05 -0.02 0.27 -0.10 -0.01 16 1 -0.01 -0.15 -0.04 -0.24 0.35 -0.16 -0.27 0.26 -0.31 13 14 15 A A A Frequencies -- 1063.3049 1069.3296 1112.4327 Red. masses -- 3.5429 1.2852 1.2388 Frc consts -- 2.3601 0.8658 0.9032 IR Inten -- 4.9910 7.3825 122.3382 Raman Activ -- 26.6627 0.1178 0.5315 Depolar (P) -- 0.4479 0.7487 0.7500 Depolar (U) -- 0.6187 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.01 0.24 -0.01 0.10 0.01 0.00 0.00 0.00 2 1 0.36 0.01 0.27 -0.15 -0.11 0.26 0.00 0.01 -0.02 3 1 0.20 -0.04 0.17 0.22 -0.10 -0.22 -0.02 0.00 0.00 4 6 -0.23 0.01 -0.24 -0.01 -0.10 0.01 0.00 0.00 0.00 5 1 -0.19 -0.04 -0.17 0.22 0.10 -0.22 -0.02 0.00 0.00 6 1 -0.36 0.01 -0.27 -0.15 0.11 0.26 0.00 -0.01 -0.02 7 6 0.05 -0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 8 1 0.15 0.04 -0.08 0.25 0.11 -0.09 0.06 -0.10 0.19 9 6 -0.05 -0.03 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 10 1 -0.15 0.04 0.07 0.25 -0.11 -0.09 0.06 0.10 0.19 11 6 0.03 0.01 0.01 -0.03 0.04 0.02 -0.04 0.04 -0.09 12 1 0.10 0.03 0.01 0.27 0.15 -0.07 0.20 -0.25 0.48 13 1 -0.08 0.10 -0.24 -0.04 -0.31 0.04 0.13 -0.12 0.27 14 6 -0.03 0.01 -0.01 -0.03 -0.04 0.02 -0.04 -0.04 -0.09 15 1 -0.09 0.02 -0.02 0.27 -0.15 -0.07 0.20 0.26 0.48 16 1 0.08 0.11 0.24 -0.04 0.31 0.03 0.13 0.12 0.27 16 17 18 A A A Frequencies -- 1112.7475 1160.4451 1167.1646 Red. masses -- 1.2406 1.1657 1.2167 Frc consts -- 0.9051 0.9248 0.9766 IR Inten -- 25.9044 1.1187 4.4493 Raman Activ -- 2.4486 6.0064 2.1109 Depolar (P) -- 0.7076 0.7462 0.7500 Depolar (U) -- 0.8288 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 2 1 -0.02 0.01 -0.04 -0.17 -0.01 0.00 -0.05 0.00 -0.02 3 1 0.00 0.00 -0.01 0.14 0.00 0.04 -0.03 0.01 0.02 4 6 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 5 1 0.00 0.00 0.01 -0.14 0.00 -0.04 -0.03 -0.01 0.02 6 1 0.02 0.01 0.04 0.17 -0.01 0.00 -0.05 0.00 -0.02 7 6 0.00 0.01 -0.01 -0.04 0.04 -0.04 0.03 -0.03 0.07 8 1 -0.10 0.09 -0.19 0.04 -0.24 0.45 -0.25 0.23 -0.45 9 6 0.00 0.01 0.01 0.04 0.04 0.04 0.03 0.03 0.07 10 1 0.10 0.09 0.18 -0.04 -0.24 -0.44 -0.25 -0.23 -0.45 11 6 0.04 -0.04 0.08 0.03 -0.03 0.02 -0.01 0.02 -0.05 12 1 -0.24 0.24 -0.48 -0.07 -0.12 0.13 -0.08 0.04 -0.10 13 1 -0.11 0.15 -0.24 -0.09 0.27 -0.27 0.16 -0.13 0.33 14 6 -0.04 -0.04 -0.08 -0.03 -0.03 -0.02 -0.01 -0.02 -0.05 15 1 0.24 0.24 0.47 0.07 -0.12 -0.13 -0.08 -0.04 -0.10 16 1 0.10 0.15 0.24 0.09 0.27 0.26 0.16 0.13 0.33 19 20 21 A A A Frequencies -- 1205.1650 1293.8108 1379.9365 Red. masses -- 1.4976 1.8854 1.3471 Frc consts -- 1.2815 1.8595 1.5113 IR Inten -- 0.3543 3.6111 0.4561 Raman Activ -- 8.9018 4.1850 3.9940 Depolar (P) -- 0.3597 0.7500 0.5747 Depolar (U) -- 0.5291 0.8571 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 0.05 0.13 -0.02 -0.02 -0.06 0.03 2 1 -0.31 0.00 0.02 -0.12 -0.07 0.20 0.40 0.03 -0.01 3 1 0.21 -0.02 0.10 0.07 -0.08 -0.31 -0.49 0.01 0.05 4 6 0.03 0.00 -0.08 0.05 -0.13 -0.02 0.02 -0.06 -0.03 5 1 -0.21 -0.02 -0.10 0.07 0.08 -0.31 0.49 0.01 -0.05 6 1 0.31 0.00 -0.02 -0.12 0.08 0.20 -0.40 0.03 0.01 7 6 -0.01 0.01 0.10 -0.08 0.08 0.04 -0.07 0.05 0.03 8 1 -0.41 0.06 -0.13 -0.29 -0.04 0.15 -0.09 0.01 0.09 9 6 0.01 0.01 -0.10 -0.08 -0.08 0.04 0.07 0.05 -0.03 10 1 0.41 0.06 0.13 -0.29 0.04 0.15 0.09 0.01 -0.09 11 6 0.02 -0.02 -0.05 0.07 -0.02 -0.04 0.05 -0.01 -0.02 12 1 -0.24 -0.12 0.04 -0.25 -0.11 0.02 -0.10 -0.05 0.01 13 1 0.13 0.16 0.16 0.15 0.28 0.10 0.11 0.19 0.06 14 6 -0.02 -0.02 0.05 0.07 0.02 -0.04 -0.05 -0.01 0.02 15 1 0.24 -0.12 -0.04 -0.25 0.11 0.02 0.10 -0.05 -0.01 16 1 -0.13 0.16 -0.16 0.15 -0.28 0.10 -0.11 0.19 -0.06 22 23 24 A A A Frequencies -- 1429.3841 1443.5841 1465.6694 Red. masses -- 1.2779 1.1026 1.2704 Frc consts -- 1.5383 1.3537 1.6080 IR Inten -- 0.1597 0.0112 0.2585 Raman Activ -- 4.3461 48.8586 23.1512 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 -0.01 -0.04 -0.01 0.00 0.01 -0.01 2 1 0.51 -0.01 0.11 -0.33 0.00 -0.14 -0.03 0.00 0.00 3 1 0.41 0.02 0.07 0.51 0.02 0.17 0.05 0.01 -0.01 4 6 -0.08 0.00 -0.04 -0.01 0.04 -0.01 0.00 0.01 0.01 5 1 0.41 -0.02 0.07 0.51 -0.02 0.17 -0.05 0.01 0.01 6 1 0.51 0.01 0.11 -0.33 -0.01 -0.14 0.03 0.00 0.00 7 6 -0.01 0.01 0.05 -0.02 -0.01 -0.01 -0.01 0.06 0.04 8 1 0.13 0.10 -0.05 -0.19 -0.10 0.06 0.53 0.29 -0.10 9 6 -0.01 -0.01 0.05 -0.02 0.01 -0.01 0.01 0.05 -0.04 10 1 0.13 -0.10 -0.05 -0.19 0.10 0.06 -0.53 0.29 0.10 11 6 0.01 -0.02 -0.02 0.02 0.03 0.01 -0.01 -0.08 -0.04 12 1 -0.06 -0.06 0.03 0.11 0.07 -0.01 -0.27 -0.18 0.03 13 1 0.02 0.08 -0.01 0.04 0.08 0.02 0.00 -0.01 -0.01 14 6 0.01 0.02 -0.02 0.02 -0.03 0.01 0.01 -0.08 0.04 15 1 -0.06 0.06 0.03 0.11 -0.07 -0.01 0.27 -0.18 -0.03 16 1 0.02 -0.08 -0.01 0.04 -0.08 0.02 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1473.8717 1497.7408 1613.6826 Red. masses -- 1.2563 1.3144 1.1780 Frc consts -- 1.6079 1.7372 1.8073 IR Inten -- 0.7553 2.2536 2.8262 Raman Activ -- 3.0467 11.7852 25.9260 Depolar (P) -- 0.7500 0.5592 0.3634 Depolar (U) -- 0.8571 0.7173 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.12 0.00 0.00 -0.01 0.01 -0.01 2 1 -0.31 0.00 -0.10 -0.48 0.02 -0.16 -0.07 -0.09 0.12 3 1 0.08 0.01 0.09 -0.44 -0.04 -0.16 0.07 0.08 0.10 4 6 0.02 0.03 0.01 -0.12 0.00 0.00 0.01 0.01 0.01 5 1 0.08 -0.01 0.09 0.44 -0.04 0.16 -0.07 0.07 -0.10 6 1 -0.31 0.00 -0.10 0.48 0.02 0.16 0.07 -0.09 -0.12 7 6 -0.03 0.06 0.02 0.00 -0.01 0.01 -0.07 -0.05 0.01 8 1 0.47 0.25 -0.07 0.03 0.01 -0.01 0.18 0.06 -0.06 9 6 -0.03 -0.06 0.02 0.00 -0.01 -0.01 0.07 -0.05 -0.01 10 1 0.48 -0.25 -0.07 -0.03 0.01 0.01 -0.18 0.06 0.06 11 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 12 1 -0.23 -0.15 0.02 0.04 0.00 0.02 0.38 0.14 -0.11 13 1 0.02 0.01 0.01 0.01 0.06 0.00 0.13 0.43 0.16 14 6 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 15 1 -0.23 0.15 0.02 -0.04 0.00 -0.02 -0.38 0.14 0.11 16 1 0.02 -0.01 0.01 -0.01 0.06 0.00 -0.13 0.43 -0.16 28 29 30 A A A Frequencies -- 1616.4439 1646.5494 1655.9195 Red. masses -- 1.1781 1.0884 1.0990 Frc consts -- 1.8137 1.7385 1.7754 IR Inten -- 0.0528 2.9740 11.4183 Raman Activ -- 12.7426 21.5189 0.8801 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.03 0.00 0.05 0.02 0.00 -0.06 2 1 -0.05 -0.06 0.08 0.09 0.30 -0.36 -0.07 -0.31 0.37 3 1 0.10 0.05 0.08 0.14 -0.29 -0.37 -0.12 0.30 0.37 4 6 -0.02 -0.01 -0.01 0.03 0.00 -0.05 0.02 0.00 -0.06 5 1 0.10 -0.05 0.08 -0.14 -0.29 0.37 -0.12 -0.30 0.37 6 1 -0.05 0.06 0.08 -0.09 0.30 0.36 -0.07 0.31 0.37 7 6 0.07 0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 8 1 -0.19 -0.06 0.06 0.05 0.01 0.00 0.02 0.00 0.01 9 6 0.07 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.18 0.06 0.06 -0.05 0.01 0.00 0.02 0.00 0.01 11 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.39 -0.14 0.11 0.10 0.03 -0.02 0.07 0.02 -0.01 13 1 -0.13 -0.44 -0.17 0.03 0.11 0.04 0.02 0.08 0.03 14 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.39 0.14 0.11 -0.10 0.03 0.02 0.07 -0.02 -0.01 16 1 -0.13 0.44 -0.17 -0.03 0.11 -0.04 0.02 -0.08 0.03 31 32 33 A A A Frequencies -- 1855.9127 1858.0775 3191.9477 Red. masses -- 3.9969 4.0657 1.0608 Frc consts -- 8.1112 8.2701 6.3677 IR Inten -- 6.4102 10.1661 9.2223 Raman Activ -- 46.1235 7.1642 129.9455 Depolar (P) -- 0.1044 0.7498 0.1053 Depolar (U) -- 0.1890 0.8570 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.02 0.00 0.01 -0.02 -0.05 2 1 0.12 0.01 -0.02 -0.09 -0.01 0.02 -0.08 0.53 0.37 3 1 -0.09 0.02 0.03 0.12 -0.02 -0.01 -0.03 -0.27 0.17 4 6 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.02 0.04 5 1 0.09 0.02 -0.03 0.13 0.02 -0.01 0.03 -0.27 -0.17 6 1 -0.11 0.01 0.02 -0.09 0.01 0.02 0.07 0.49 -0.35 7 6 0.20 0.17 -0.01 0.21 0.18 -0.01 0.00 0.00 0.00 8 1 -0.26 0.02 0.13 -0.26 0.02 0.13 0.00 -0.02 -0.01 9 6 -0.21 0.18 0.01 0.21 -0.18 -0.01 0.00 0.00 0.00 10 1 0.26 0.02 -0.13 -0.26 -0.02 0.13 0.00 -0.02 0.01 11 6 -0.17 -0.18 -0.01 -0.18 -0.18 -0.01 0.00 0.00 0.00 12 1 0.34 -0.02 -0.16 0.34 -0.02 -0.16 0.00 0.01 0.00 13 1 -0.08 0.27 0.18 -0.08 0.27 0.18 0.00 0.00 0.00 14 6 0.18 -0.18 0.01 -0.17 0.18 -0.01 0.00 0.00 0.00 15 1 -0.34 -0.02 0.17 0.33 0.02 -0.16 0.00 0.01 0.00 16 1 0.08 0.28 -0.19 -0.08 -0.27 0.18 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3194.2577 3238.3961 3258.5242 Red. masses -- 1.0684 1.0920 1.1004 Frc consts -- 6.4227 6.7476 6.8838 IR Inten -- 40.6241 6.9564 17.1719 Raman Activ -- 51.7599 74.5088 9.8323 Depolar (P) -- 0.7472 0.7500 0.2210 Depolar (U) -- 0.8553 0.8571 0.3619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.00 -0.06 0.02 0.00 -0.06 0.01 2 1 0.08 -0.53 -0.38 -0.03 0.13 0.11 -0.04 0.23 0.18 3 1 0.01 0.15 -0.09 0.07 0.55 -0.38 0.06 0.51 -0.35 4 6 -0.01 -0.03 0.04 0.00 0.06 0.02 0.00 -0.06 -0.01 5 1 0.02 -0.17 -0.10 0.07 -0.56 -0.38 -0.06 0.50 0.35 6 1 0.09 0.56 -0.41 -0.03 -0.13 0.11 0.04 0.23 -0.18 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 8 1 0.00 -0.01 0.00 -0.02 0.07 0.04 0.03 -0.12 -0.08 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 10 1 0.00 0.01 0.00 -0.02 -0.07 0.04 -0.03 -0.12 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.02 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 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 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.02 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 37 38 39 A A A Frequencies -- 3302.6662 3303.5918 3315.6786 Red. masses -- 1.0717 1.0714 1.0818 Frc consts -- 6.8876 6.8895 7.0074 IR Inten -- 7.1570 37.7142 11.7125 Raman Activ -- 12.9587 38.8125 50.6376 Depolar (P) -- 0.7500 0.6620 0.7466 Depolar (U) -- 0.8571 0.7967 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.02 0.01 -0.01 0.06 0.05 0.01 -0.01 -0.01 3 1 0.01 0.06 -0.04 0.01 0.09 -0.07 0.00 -0.02 0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.06 -0.04 -0.01 0.09 0.07 0.00 0.02 0.01 6 1 -0.01 -0.02 0.01 0.01 0.06 -0.05 0.01 0.01 -0.01 7 6 -0.01 0.04 0.02 0.01 -0.04 -0.02 0.00 -0.03 -0.02 8 1 0.12 -0.46 -0.29 -0.11 0.43 0.27 -0.09 0.34 0.22 9 6 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.00 0.03 -0.02 10 1 0.12 0.45 -0.29 0.11 0.44 -0.28 -0.08 -0.33 0.21 11 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.02 0.04 0.01 12 1 0.05 -0.23 -0.14 -0.05 0.23 0.14 0.09 -0.42 -0.26 13 1 -0.30 0.03 0.15 0.30 -0.03 -0.15 -0.28 0.03 0.14 14 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 0.01 15 1 0.05 0.22 -0.14 0.05 0.24 -0.15 0.09 0.40 -0.25 16 1 -0.30 -0.03 0.15 -0.31 -0.03 0.16 -0.26 -0.02 0.13 40 41 42 A A A Frequencies -- 3316.1767 3385.6553 3385.8480 Red. masses -- 1.0830 1.1140 1.1140 Frc consts -- 7.0173 7.5236 7.5242 IR Inten -- 0.4877 34.3315 10.7152 Raman Activ -- 207.0423 8.9264 139.7974 Depolar (P) -- 0.0642 0.7500 0.5727 Depolar (U) -- 0.1207 0.8571 0.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 3 1 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 6 1 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 0.08 -0.34 -0.21 -0.02 0.10 0.06 0.02 -0.10 -0.06 9 6 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 10 1 -0.09 -0.35 0.23 -0.02 -0.10 0.06 -0.02 -0.10 0.06 11 6 -0.02 -0.04 -0.01 0.05 -0.03 -0.04 -0.05 0.03 0.04 12 1 -0.09 0.39 0.24 -0.07 0.37 0.22 0.07 -0.36 -0.22 13 1 0.25 -0.02 -0.13 -0.49 0.03 0.24 0.49 -0.03 -0.24 14 6 0.02 -0.04 0.01 0.05 0.03 -0.04 0.05 0.03 -0.04 15 1 0.09 0.41 -0.26 -0.07 -0.36 0.22 -0.07 -0.36 0.22 16 1 -0.27 -0.03 0.14 -0.49 -0.03 0.24 -0.49 -0.03 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 145.394061269.079591310.11304 X 0.99999 0.00000 -0.00454 Y 0.00000 1.00000 -0.00001 Z 0.00454 0.00001 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59572 0.06825 0.06611 Rotational constants (GHZ): 12.41276 1.42209 1.37755 Zero-point vibrational energy 401703.6 (Joules/Mol) 96.00945 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.02 141.47 157.03 353.02 542.23 (Kelvin) 673.05 688.44 990.61 1066.35 1236.80 1397.92 1485.33 1529.86 1538.52 1600.54 1600.99 1669.62 1679.29 1733.96 1861.50 1985.42 2056.56 2076.99 2108.77 2120.57 2154.91 2321.73 2325.70 2369.01 2382.50 2670.24 2673.36 4592.49 4595.82 4659.32 4688.28 4751.79 4753.13 4770.52 4771.23 4871.20 4871.47 Zero-point correction= 0.153001 (Hartree/Particle) Thermal correction to Energy= 0.159957 Thermal correction to Enthalpy= 0.160901 Thermal correction to Gibbs Free Energy= 0.121648 Sum of electronic and zero-point Energies= -231.539602 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531701 Sum of electronic and thermal Free Energies= -231.570955 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.374 23.384 82.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.983 Vibrational 98.597 17.422 16.503 Vibration 1 0.599 1.965 3.980 Vibration 2 0.604 1.950 3.487 Vibration 3 0.606 1.942 3.284 Vibration 4 0.660 1.770 1.764 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.322 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.111177D-55 -55.953986 -128.838814 Total V=0 0.263845D+15 14.421349 33.206383 Vib (Bot) 0.216122D-68 -68.665302 -158.107700 Vib (Bot) 1 0.269468D+01 0.430507 0.991279 Vib (Bot) 2 0.208792D+01 0.319713 0.736166 Vib (Bot) 3 0.187694D+01 0.273450 0.629643 Vib (Bot) 4 0.797193D+00 -0.098437 -0.226659 Vib (Bot) 5 0.480808D+00 -0.318028 -0.732286 Vib (Bot) 6 0.361244D+00 -0.442199 -1.018202 Vib (Bot) 7 0.349984D+00 -0.455952 -1.049869 Vib (V=0) 0.512900D+02 1.710033 3.937497 Vib (V=0) 1 0.324067D+01 0.510635 1.175781 Vib (V=0) 2 0.264695D+01 0.422746 0.973408 Vib (V=0) 3 0.244240D+01 0.387816 0.892980 Vib (V=0) 4 0.144102D+01 0.158670 0.365350 Vib (V=0) 5 0.119367D+01 0.076884 0.177032 Vib (V=0) 6 0.111684D+01 0.047993 0.110507 Vib (V=0) 7 0.111032D+01 0.045448 0.104647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.176002D+06 5.245519 12.078253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001870 0.000029326 -0.000023691 2 1 0.000014909 0.000001584 -0.000004810 3 1 -0.000000208 -0.000002126 0.000007396 4 6 -0.000018115 -0.000022149 -0.000010747 5 1 -0.000004677 -0.000009468 0.000003866 6 1 0.000008333 -0.000012772 -0.000014498 7 6 0.000022327 0.000070159 0.000044670 8 1 0.000002425 -0.000022626 -0.000013812 9 6 0.000014388 -0.000007528 0.000050902 10 1 -0.000006232 -0.000006891 -0.000015503 11 6 -0.000019507 -0.000018146 -0.000015559 12 1 0.000008061 0.000007814 0.000007854 13 1 0.000003867 -0.000005207 -0.000006429 14 6 -0.000015796 0.000005636 -0.000030829 15 1 0.000000907 0.000002282 0.000015123 16 1 -0.000008813 -0.000009887 0.000006066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070159 RMS 0.000019063 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 --- 0.00059 0.00079 0.00115 0.00454 0.01387 Eigenvalues --- 0.01610 0.01668 0.03395 0.03534 0.04277 Eigenvalues --- 0.05703 0.05936 0.07271 0.07545 0.08202 Eigenvalues --- 0.08703 0.09927 0.10527 0.11983 0.13150 Eigenvalues --- 0.16524 0.16993 0.17481 0.20864 0.21217 Eigenvalues --- 0.24917 0.26311 0.29646 0.35196 0.47976 Eigenvalues --- 0.56119 0.62352 0.65687 0.75310 0.83874 Eigenvalues --- 0.85539 0.93172 0.93720 1.06726 1.07292 Eigenvalues --- 1.70266 1.70323 Angle between quadratic step and forces= 80.23 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000025 0.000007 0.000004 0.000003 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05492 0.00000 0.00000 -0.00014 -0.00014 1.05478 Y1 -0.58522 0.00003 0.00000 0.00073 0.00077 -0.58445 Z1 1.01905 -0.00002 0.00000 -0.00022 -0.00022 1.01883 X2 0.80457 0.00001 0.00000 0.00011 0.00013 0.80470 Y2 -2.22770 0.00000 0.00000 0.00118 0.00121 -2.22649 Z2 2.22657 0.00000 0.00000 0.00044 0.00045 2.22702 X3 0.85366 0.00000 0.00000 -0.00035 -0.00036 0.85331 Y3 1.08341 0.00000 0.00000 0.00113 0.00116 1.08458 Z3 2.18883 0.00001 0.00000 -0.00082 -0.00082 2.18802 X4 -1.05461 -0.00002 0.00000 -0.00012 -0.00012 -1.05473 Y4 -0.58212 -0.00002 0.00000 -0.00046 -0.00044 -0.58256 Z4 -1.01972 -0.00001 0.00000 -0.00024 -0.00023 -1.01995 X5 -0.85306 0.00000 0.00000 -0.00035 -0.00036 -0.85342 Y5 1.08973 -0.00001 0.00000 -0.00097 -0.00095 1.08878 Z5 -2.18490 0.00000 0.00000 -0.00097 -0.00096 -2.18586 X6 -0.80457 0.00001 0.00000 0.00007 0.00008 -0.80449 Y6 -2.22124 -0.00001 0.00000 -0.00098 -0.00096 -2.22220 Z6 -2.23180 -0.00001 0.00000 0.00044 0.00045 -2.23135 X7 -3.64640 0.00002 0.00000 -0.00004 -0.00004 -3.64644 Y7 -0.65532 0.00007 0.00000 -0.00019 -0.00019 -0.65551 Z7 0.16658 0.00004 0.00000 -0.00012 -0.00011 0.16647 X8 -4.07530 0.00000 0.00000 -0.00049 -0.00047 -4.07577 Y8 -2.33345 -0.00002 0.00000 -0.00093 -0.00093 -2.33438 Z8 1.23533 -0.00001 0.00000 -0.00140 -0.00138 1.23396 X9 3.64662 0.00001 0.00000 -0.00012 -0.00012 3.64650 Y9 -0.65517 -0.00001 0.00000 0.00029 0.00034 -0.65483 Z9 -0.16776 0.00005 0.00000 0.00003 0.00002 -0.16773 X10 4.07663 -0.00001 0.00000 -0.00065 -0.00064 4.07599 Y10 -2.33203 -0.00001 0.00000 0.00042 0.00047 -2.33156 Z10 -1.23804 -0.00002 0.00000 -0.00046 -0.00046 -1.23851 X11 -5.33158 -0.00002 0.00000 0.00016 0.00015 -5.33143 Y11 1.16669 -0.00002 0.00000 0.00002 0.00001 1.16670 Z11 0.00488 -0.00002 0.00000 0.00043 0.00045 0.00532 X12 -4.97084 0.00001 0.00000 0.00067 0.00064 -4.97020 Y12 2.86840 0.00001 0.00000 0.00063 0.00062 2.86901 Z12 -1.04282 0.00001 0.00000 0.00156 0.00158 -1.04124 X13 -7.14327 0.00000 0.00000 0.00000 -0.00001 -7.14328 Y13 1.03281 -0.00001 0.00000 -0.00028 -0.00030 1.03251 Z13 0.90728 -0.00001 0.00000 0.00002 0.00005 0.90733 X14 5.33106 -0.00002 0.00000 0.00026 0.00025 5.33131 Y14 1.16728 0.00001 0.00000 -0.00011 -0.00005 1.16723 Z14 -0.00321 -0.00003 0.00000 0.00020 0.00020 -0.00301 X15 4.96913 0.00000 0.00000 0.00080 0.00078 4.96991 Y15 2.86767 0.00000 0.00000 -0.00028 -0.00022 2.86745 Z15 1.04619 0.00002 0.00000 0.00071 0.00071 1.04689 X16 7.14295 -0.00001 0.00000 0.00024 0.00023 7.14317 Y16 1.03550 -0.00001 0.00000 -0.00060 -0.00053 1.03498 Z16 -0.90555 0.00001 0.00000 0.00029 0.00028 -0.90528 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-4.640294D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|28-Nov-2012|0||# freq hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.558238,-0.30968 5,0.539256|H,0.425759,-1.178848,1.178251|H,0.45174,0.573318,1.15828|C, -0.558073,-0.308043,-0.539613|H,-0.451418,0.57666,-1.156199|H,-0.42576 1,-1.175428,-1.181016|C,-1.929591,-0.346779,0.088151|H,-2.156554,-1.23 4809,0.653711|C,1.929707,-0.346699,-0.088774|H,2.15726,-1.234058,-0.65 5144|C,-2.821351,0.617386,0.00258|H,-2.630454,1.51789,-0.551839|H,-3.7 80057,0.546539,0.480111|C,2.821078,0.617696,-0.001697|H,2.629551,1.517 508,0.553618|H,3.779884,0.547965,-0.479199||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6926023|RMSD=5.774e-009|RMSF=1.906e-005|ZeroPoint=0.1 530008|Thermal=0.1599567|Dipole=0.0001172,-0.0794482,-0.0000196|Dipole Deriv=0.0071146,0.0232805,0.0088388,-0.0138037,0.1145562,-0.0480524,0. 0458218,-0.1237375,0.1168469,0.0087543,-0.0620816,0.0230443,-0.0143498 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Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 15:56:30 2012.