Entering Link 1 = C:\G09W\l1.exe PID= 1984. 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 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPTFREQ8.chk ---------------------------------------------------------- # freq rhf/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 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=1,16=1,25=1,30=1,71=2,75=-5,116=1/1,2,3; 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 1.07004 1.20627 -0.1782 C 1.38989 -0.00016 0.41393 C 1.07009 -1.20643 -0.17845 C -1.07036 -1.20627 -0.17823 C -1.3899 0.00018 0.41391 C -1.06976 1.20644 -0.17841 H 1.27683 2.12375 0.34026 H 1.56816 -0.0003 1.47542 H -1.56819 0.00028 1.4754 H -1.09543 1.28072 -1.24978 H -1.27649 2.12407 0.33982 H 1.09589 1.28077 -1.24954 H 1.27627 -2.12404 0.34001 H 1.09584 -1.28079 -1.2498 H -1.09629 -1.28094 -1.24956 H -1.27659 -2.12371 0.34052 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 1.070035 1.206268 -0.178199 2 6 0 1.389889 -0.000159 0.413929 3 6 0 1.070093 -1.206426 -0.178450 4 6 0 -1.070358 -1.206272 -0.178234 5 6 0 -1.389897 0.000184 0.413908 6 6 0 -1.069762 1.206439 -0.178410 7 1 0 1.276833 2.123754 0.340255 8 1 0 1.568157 -0.000300 1.475424 9 1 0 -1.568192 0.000282 1.475398 10 1 0 -1.095427 1.280717 -1.249775 11 1 0 -1.276492 2.124068 0.339818 12 1 0 1.095890 1.280768 -1.249544 13 1 0 1.276273 -2.124044 0.340006 14 1 0 1.095838 -1.280789 -1.249803 15 1 0 -1.096292 -1.280942 -1.249561 16 1 0 -1.276591 -2.123711 0.340518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412694 1.381399 0.000000 4 C 3.225156 2.803245 2.140451 0.000000 5 C 2.802944 2.779786 2.803274 1.381403 0.000000 6 C 2.139797 2.802968 3.225042 2.412711 1.381441 7 H 1.073937 2.128195 3.376669 4.106971 3.409754 8 H 2.106751 1.076360 2.106681 3.339269 3.142754 9 H 3.339016 3.142763 3.339447 2.106682 1.076360 10 H 2.417239 3.253513 3.467433 2.708125 2.119981 11 H 2.572331 3.409900 4.106976 3.376690 2.128200 12 H 1.074243 2.119989 2.708144 3.467810 3.253630 13 H 3.376692 2.128206 1.073932 2.572461 3.409731 14 H 2.708220 2.120020 1.074239 2.417895 3.253875 15 H 3.467997 3.254028 2.417862 1.074239 2.120051 16 H 4.106639 3.409542 2.572482 1.073932 2.128181 6 7 8 9 10 6 C 0.000000 7 H 2.572351 0.000000 8 H 3.339162 2.425919 0.000000 9 H 2.106734 3.727177 3.136349 0.000000 10 H 1.074243 2.977671 4.020248 3.047883 0.000000 11 H 1.073937 2.553325 3.727542 2.425922 1.808544 12 H 2.417209 1.808543 3.047888 4.020235 2.191317 13 H 4.106672 4.247798 2.425832 3.727312 4.443508 14 H 3.467565 3.761909 3.047884 4.020562 3.370898 15 H 2.708345 4.444231 4.020557 3.047889 2.561659 16 H 3.376679 4.955899 3.726859 2.425764 3.761912 11 12 13 14 15 11 H 0.000000 12 H 2.977486 0.000000 13 H 4.956114 3.761908 0.000000 14 H 4.443860 2.561557 1.808626 0.000000 15 H 3.762006 3.371649 2.977685 2.192130 0.000000 16 H 4.247779 4.443809 2.552864 2.977928 1.808623 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 1.070036 -1.206267 0.178199 2 6 0 1.389889 0.000160 -0.413929 3 6 0 1.070092 1.206427 0.178450 4 6 0 -1.070359 1.206271 0.178234 5 6 0 -1.389897 -0.000185 -0.413908 6 6 0 -1.069761 -1.206440 0.178410 7 1 0 1.276835 -2.123753 -0.340255 8 1 0 1.568157 0.000301 -1.475424 9 1 0 -1.568192 -0.000283 -1.475398 10 1 0 -1.095426 -1.280718 1.249775 11 1 0 -1.276490 -2.124069 -0.339818 12 1 0 1.095891 -1.280767 1.249544 13 1 0 1.276271 2.124045 -0.340006 14 1 0 1.095837 1.280790 1.249803 15 1 0 -1.096293 1.280941 1.249561 16 1 0 -1.276593 2.123710 -0.340518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352307 3.7581761 2.3800027 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 228.8285121716 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.602802387 A.U. after 11 cycles Convg = 0.9551D-08 -V/T = 2.0017 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.16D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-12 4.28D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.07D-13 1.25D-07. Inverted reduced A of dimension 31 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= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03911 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52292 -0.50444 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31345 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17064 0.26441 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31832 0.34068 0.35701 0.37645 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42538 0.43024 0.48110 0.53554 Alpha virt. eigenvalues -- 0.59318 0.63306 0.84105 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96898 0.98633 1.00494 1.01016 1.07039 Alpha virt. eigenvalues -- 1.08303 1.09476 1.12984 1.16173 1.18657 Alpha virt. eigenvalues -- 1.25683 1.25788 1.31746 1.32589 1.32653 Alpha virt. eigenvalues -- 1.36835 1.37301 1.37368 1.40833 1.41343 Alpha virt. eigenvalues -- 1.43860 1.46692 1.47396 1.61229 1.78595 Alpha virt. eigenvalues -- 1.84865 1.86651 1.97389 2.11059 2.63435 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342125 0.439069 -0.105819 -0.020001 -0.032993 0.081335 2 C 0.439069 5.281974 0.439365 -0.032953 -0.085961 -0.032992 3 C -0.105819 0.439365 5.341978 0.080998 -0.032952 -0.020002 4 C -0.020001 -0.032953 0.080998 5.341986 0.439366 -0.105813 5 C -0.032993 -0.085961 -0.032952 0.439366 5.281972 0.439069 6 C 0.081335 -0.032992 -0.020002 -0.105813 0.439069 5.342114 7 H 0.392461 -0.044219 0.003246 0.000120 0.000417 -0.009486 8 H -0.043436 0.407749 -0.043436 0.000473 -0.000295 0.000472 9 H 0.000471 -0.000295 0.000473 -0.043436 0.407751 -0.043440 10 H -0.016323 -0.000074 0.000333 0.000914 -0.054329 0.395206 11 H -0.009489 0.000417 0.000120 0.003246 -0.044217 0.392460 12 H 0.395206 -0.054326 0.000913 0.000333 -0.000074 -0.016322 13 H 0.003245 -0.044226 0.392463 -0.009467 0.000417 0.000120 14 H 0.000912 -0.054324 0.395216 -0.016271 -0.000077 0.000331 15 H 0.000331 -0.000077 -0.016270 0.395215 -0.054317 0.000911 16 H 0.000120 0.000417 -0.009465 0.392464 -0.044231 0.003246 7 8 9 10 11 12 1 C 0.392461 -0.043436 0.000471 -0.016323 -0.009489 0.395206 2 C -0.044219 0.407749 -0.000295 -0.000074 0.000417 -0.054326 3 C 0.003246 -0.043436 0.000473 0.000333 0.000120 0.000913 4 C 0.000120 0.000473 -0.043436 0.000914 0.003246 0.000333 5 C 0.000417 -0.000295 0.407751 -0.054329 -0.044217 -0.000074 6 C -0.009486 0.000472 -0.043440 0.395206 0.392460 -0.016322 7 H 0.468336 -0.002368 -0.000007 0.000227 -0.000081 -0.023485 8 H -0.002368 0.469653 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469656 0.002373 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477470 -0.023484 -0.001581 11 H -0.000081 -0.000007 -0.002368 -0.023484 0.468333 0.000227 12 H -0.023485 0.002373 -0.000006 -0.001581 0.000227 0.477463 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000070 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002372 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000912 0.000331 0.000120 2 C -0.044226 -0.054324 -0.000077 0.000417 3 C 0.392463 0.395216 -0.016270 -0.009465 4 C -0.009467 -0.016271 0.395215 0.392464 5 C 0.000417 -0.000077 -0.054317 -0.044231 6 C 0.000120 0.000331 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002368 10 H -0.000004 -0.000070 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468313 -0.023484 0.000225 -0.000080 14 H -0.023484 0.477419 -0.001576 0.000226 15 H 0.000225 -0.001576 0.477407 -0.023484 16 H -0.000080 0.000226 -0.023484 0.468322 Mulliken atomic charges: 1 1 C -0.427215 2 C -0.219545 3 C -0.427163 4 C -0.427172 5 C -0.219546 6 C -0.427209 7 H 0.214931 8 H 0.208796 9 H 0.208795 10 H 0.217633 11 H 0.214934 12 H 0.217639 13 H 0.214939 14 H 0.217621 15 H 0.217629 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005355 2 C -0.010749 3 C 0.005396 4 C 0.005390 5 C -0.010750 6 C 0.005358 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064402 2 C -0.168789 3 C 0.064289 4 C 0.064249 5 C -0.168787 6 C 0.064445 7 H 0.004871 8 H 0.022905 9 H 0.022902 10 H 0.003638 11 H 0.004877 12 H 0.003645 13 H 0.004979 14 H 0.003699 15 H 0.003709 16 H 0.004967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072918 2 C -0.145883 3 C 0.072966 4 C 0.072925 5 C -0.145885 6 C 0.072959 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8170 YY= -35.7157 ZZ= -36.1438 XY= -0.0006 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9248 YY= 3.1765 ZZ= 2.7484 XY= -0.0006 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0031 ZZZ= 1.4138 XYY= 0.0002 XXY= -0.0045 XXZ= -2.2620 XZZ= 0.0000 YZZ= 0.0019 YYZ= -1.4200 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2176 YYYY= -307.7539 ZZZZ= -89.1346 XXXY= -0.0044 XXXZ= 0.0004 YYYX= 0.0011 YYYZ= -0.0022 ZZZX= 0.0000 ZZZY= 0.0009 XXYY= -116.4721 XXZZ= -75.9973 YYZZ= -68.2314 XXYZ= 0.0037 YYXZ= 0.0000 ZZXY= -0.0019 N-N= 2.288285121716D+02 E-N=-9.960028928941D+02 KE= 2.312136642016D+02 Exact polarizability: 63.758 -0.002 74.239 0.000 0.007 50.327 Approx polarizability: 59.559 -0.002 74.161 0.000 0.010 47.587 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 --- -840.0247 -3.4691 -3.1288 -0.0011 -0.0007 -0.0007 Low frequencies --- 2.4309 155.2101 381.8906 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.0247 155.2100 381.8906 Red. masses -- 8.4484 2.2250 5.3854 Frc consts -- 3.5125 0.0316 0.4628 IR Inten -- 1.6080 0.0000 0.0597 Raman Activ -- 27.0068 0.1951 42.1600 Depolar (P) -- 0.7500 0.7500 0.1872 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.28 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.28 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.1692 441.8832 459.2779 Red. masses -- 4.5463 2.1408 2.1549 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0001 12.1918 0.0042 Raman Activ -- 21.0912 18.1782 1.7972 Depolar (P) -- 0.7500 0.7500 0.1158 Depolar (U) -- 0.8571 0.8571 0.2076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.13 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 15 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8038 494.2774 858.3782 Red. masses -- 1.7180 1.8147 1.4366 Frc consts -- 0.2140 0.2612 0.6237 IR Inten -- 2.7693 0.0422 0.1349 Raman Activ -- 0.6467 8.2175 5.1401 Depolar (P) -- 0.7495 0.1981 0.7302 Depolar (U) -- 0.8568 0.3307 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.04 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.02 4 6 0.02 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.03 0.02 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.08 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.13 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.37 -0.03 -0.13 14 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.03 0.04 0.27 -0.01 0.03 0.25 0.37 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4462 872.0035 886.0645 Red. masses -- 1.2602 1.4577 1.0883 Frc consts -- 0.5561 0.6530 0.5034 IR Inten -- 15.9350 71.7221 7.3767 Raman Activ -- 1.1374 6.2398 0.6208 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.28 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2165 1085.2312 1105.8725 Red. masses -- 1.2294 1.0424 1.8269 Frc consts -- 0.6974 0.7233 1.3164 IR Inten -- 0.0000 0.0000 2.6363 Raman Activ -- 0.7784 3.8300 7.1119 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3215 1131.1691 1160.6733 Red. masses -- 1.0767 1.9124 1.2603 Frc consts -- 0.7948 1.4418 1.0003 IR Inten -- 0.2032 26.5237 0.1531 Raman Activ -- 0.0001 0.1142 19.3620 Depolar (P) -- 0.5952 0.7500 0.3193 Depolar (U) -- 0.7462 0.8571 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.4937 1188.2253 1198.1197 Red. masses -- 1.2216 1.2187 1.2364 Frc consts -- 0.9727 1.0138 1.0457 IR Inten -- 31.4488 0.0000 0.0018 Raman Activ -- 2.9735 5.4112 6.9324 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.37 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.37 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4911 1396.5287 1403.1808 Red. masses -- 1.2705 1.4484 2.0929 Frc consts -- 1.1114 1.6643 2.4279 IR Inten -- 20.3800 3.5312 2.1012 Raman Activ -- 3.2474 7.0410 2.6099 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.14 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 11 1 -0.14 -0.05 0.10 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.44 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.44 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.7511 1423.5513 1583.0074 Red. masses -- 1.8756 1.3466 1.3354 Frc consts -- 2.2213 1.6078 1.9716 IR Inten -- 0.1057 0.0000 10.4287 Raman Activ -- 9.9348 8.8654 0.0178 Depolar (P) -- 0.0501 0.7500 0.7487 Depolar (U) -- 0.0954 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.03 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7608 1671.4698 1687.1125 Red. masses -- 1.1983 1.2691 1.5017 Frc consts -- 1.8068 2.0891 2.5184 IR Inten -- 0.0000 0.5774 0.1926 Raman Activ -- 9.3509 3.5439 23.2260 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.05 0.22 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.08 -0.29 -0.04 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.05 0.22 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.08 -0.29 -0.04 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.10 -0.31 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.38 0.06 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.38 0.06 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.10 -0.31 31 32 33 A A A Frequencies -- 1687.1956 1747.6375 3302.0886 Red. masses -- 1.2437 2.8556 1.0707 Frc consts -- 2.0859 5.1387 6.8784 IR Inten -- 8.3503 0.0000 0.3368 Raman Activ -- 10.7352 22.2978 20.5615 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.05 0.03 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.16 -0.36 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.03 -0.04 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.03 -0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.08 0.36 0.07 0.01 0.30 0.08 0.00 -0.01 0.20 11 1 -0.01 0.16 -0.36 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.08 0.36 0.07 0.01 -0.30 -0.08 0.00 0.01 -0.20 13 1 0.02 -0.15 -0.30 -0.01 0.00 -0.20 -0.05 -0.21 0.13 14 1 -0.05 -0.28 0.05 -0.01 -0.30 0.08 0.00 -0.01 -0.18 15 1 0.05 -0.28 0.06 -0.02 0.30 -0.08 0.00 0.01 0.18 16 1 -0.02 -0.15 -0.30 -0.01 0.00 0.20 -0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8667 3307.4023 3309.0192 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8063 6.9704 6.9393 IR Inten -- 0.0015 27.4306 31.1457 Raman Activ -- 26.9796 77.4548 2.3060 Depolar (P) -- 0.7500 0.7029 0.7500 Depolar (U) -- 0.8571 0.8255 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.15 -0.03 -0.15 -0.09 -0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5089 3324.6586 3379.7875 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8456 6.9323 7.5045 IR Inten -- 30.9446 1.0884 0.0002 Raman Activ -- 0.2770 362.0818 23.5474 Depolar (P) -- 0.7383 0.0785 0.7500 Depolar (U) -- 0.8495 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.33 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8940 3396.8348 3403.6669 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5844 12.5526 40.1158 Raman Activ -- 36.0806 92.0035 97.7514 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.32 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.32 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.93813 480.21730 758.29378 X 1.00000 -0.00005 0.00000 Y 0.00005 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11422 Rotational constants (GHZ): 4.53523 3.75818 2.38000 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.1 (Joules/Mol) 95.30260 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.31 549.45 568.56 635.77 660.80 (Kelvin) 661.55 711.15 1235.01 1245.18 1254.62 1274.85 1411.75 1561.40 1591.10 1610.45 1627.50 1669.95 1672.57 1709.59 1723.82 1753.13 2009.29 2018.86 2039.83 2048.17 2277.59 2301.70 2404.87 2427.38 2427.50 2514.46 4750.96 4752.08 4758.61 4760.93 4773.15 4783.44 4862.75 4868.66 4887.28 4897.11 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257580D-56 -56.589087 -130.301189 Total V=0 0.185406D+14 13.268123 30.550982 Vib (Bot) 0.646731D-69 -69.189277 -159.314197 Vib (Bot) 1 0.130442D+01 0.115418 0.265759 Vib (Bot) 2 0.472822D+00 -0.325302 -0.749036 Vib (Bot) 3 0.452627D+00 -0.344259 -0.792686 Vib (Bot) 4 0.390628D+00 -0.408237 -0.940001 Vib (Bot) 5 0.370559D+00 -0.431142 -0.992742 Vib (Bot) 6 0.369975D+00 -0.431828 -0.994321 Vib (Bot) 7 0.334197D+00 -0.475998 -1.096025 Vib (V=0) 0.465515D+01 0.667934 1.537974 Vib (V=0) 1 0.189697D+01 0.278059 0.640256 Vib (V=0) 2 0.118816D+01 0.074874 0.172404 Vib (V=0) 3 0.117444D+01 0.069831 0.160793 Vib (V=0) 4 0.113450D+01 0.054804 0.126192 Vib (V=0) 5 0.112235D+01 0.050127 0.115421 Vib (V=0) 6 0.112200D+01 0.049992 0.115111 Vib (V=0) 7 0.110140D+01 0.041947 0.096586 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136267D+06 5.134392 11.822374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068287 0.000059308 -0.000031896 2 6 0.000074557 -0.000099612 -0.000014767 3 6 0.000036770 0.000035774 0.000029325 4 6 -0.000034593 0.000034395 0.000029174 5 6 -0.000074410 -0.000099035 -0.000013912 6 6 0.000065152 0.000058246 -0.000032247 7 1 -0.000014795 -0.000001488 0.000008885 8 1 -0.000044680 0.000003644 0.000008588 9 1 0.000045806 0.000003067 0.000009557 10 1 -0.000025907 0.000004140 -0.000001247 11 1 0.000017126 -0.000001745 0.000009799 12 1 0.000024303 0.000003476 -0.000000607 13 1 0.000005464 0.000003305 0.000000335 14 1 -0.000012818 -0.000004158 0.000000400 15 1 0.000015418 -0.000001159 0.000001071 16 1 -0.000009106 0.000001843 -0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099612 RMS 0.000036130 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 --- -0.29495 0.00200 0.01294 0.01326 0.01570 Eigenvalues --- 0.01642 0.02293 0.02720 0.03239 0.03727 Eigenvalues --- 0.04339 0.04493 0.04586 0.05867 0.06303 Eigenvalues --- 0.08685 0.08962 0.09427 0.10102 0.10704 Eigenvalues --- 0.12073 0.17014 0.17214 0.18884 0.19088 Eigenvalues --- 0.19179 0.25780 0.26400 0.32082 0.34751 Eigenvalues --- 0.46096 0.54457 0.68663 0.70923 0.88227 Eigenvalues --- 1.02247 1.02859 1.04592 1.12929 1.25073 Eigenvalues --- 1.26055 1.39764 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X1 X6 X3 X4 Y2 1 0.48034 -0.48034 -0.48019 0.48019 0.13596 Y5 Y1 Y4 Y6 Y3 1 0.13596 -0.06812 -0.06804 -0.06803 -0.06796 Angle between quadratic step and forces= 69.15 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000010 -0.000052 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02207 -0.00007 0.00000 -0.00032 -0.00033 2.02175 Y1 2.27952 0.00006 0.00000 0.00007 0.00007 2.27958 Z1 -0.33675 -0.00003 0.00000 -0.00039 -0.00044 -0.33719 X2 2.62651 0.00007 0.00000 -0.00017 -0.00017 2.62634 Y2 -0.00030 -0.00010 0.00000 -0.00009 -0.00010 -0.00040 Z2 0.78221 -0.00001 0.00000 -0.00012 -0.00018 0.78203 X3 2.02218 0.00004 0.00000 0.00005 0.00005 2.02223 Y3 -2.27981 0.00004 0.00000 -0.00008 -0.00009 -2.27991 Z3 -0.33722 0.00003 0.00000 0.00022 0.00016 -0.33706 X4 -2.02268 -0.00003 0.00000 -0.00001 -0.00001 -2.02269 Y4 -2.27952 0.00003 0.00000 0.00004 0.00003 -2.27950 Z4 -0.33681 0.00003 0.00000 -0.00020 -0.00025 -0.33706 X5 -2.62652 -0.00007 0.00000 0.00019 0.00019 -2.62634 Y5 0.00035 -0.00010 0.00000 -0.00021 -0.00022 0.00013 Z5 0.78217 -0.00001 0.00000 -0.00009 -0.00014 0.78203 X6 -2.02156 0.00007 0.00000 0.00027 0.00027 -2.02129 Y6 2.27984 0.00006 0.00000 0.00016 0.00015 2.27999 Z6 -0.33715 -0.00003 0.00000 0.00001 -0.00005 -0.33719 X7 2.41286 -0.00001 0.00000 -0.00069 -0.00070 2.41217 Y7 4.01331 0.00000 0.00000 -0.00004 -0.00005 4.01326 Z7 0.64299 0.00001 0.00000 0.00000 -0.00005 0.64294 X8 2.96339 -0.00004 0.00000 -0.00205 -0.00205 2.96133 Y8 -0.00057 0.00000 0.00000 0.00030 0.00029 -0.00028 Z8 2.78815 0.00001 0.00000 0.00021 0.00016 2.78830 X9 -2.96345 0.00005 0.00000 0.00211 0.00212 -2.96134 Y9 0.00053 0.00000 0.00000 -0.00020 -0.00021 0.00032 Z9 2.78810 0.00001 0.00000 0.00025 0.00020 2.78830 X10 -2.07006 -0.00003 0.00000 -0.00113 -0.00113 -2.07119 Y10 2.42020 0.00000 0.00000 0.00073 0.00071 2.42092 Z10 -2.36173 0.00000 0.00000 0.00007 0.00002 -2.36172 X11 -2.41222 0.00002 0.00000 0.00086 0.00086 -2.41136 Y11 4.01391 0.00000 0.00000 -0.00015 -0.00016 4.01375 Z11 0.64216 0.00001 0.00000 0.00083 0.00077 0.64294 X12 2.07093 0.00002 0.00000 0.00075 0.00075 2.07168 Y12 2.42030 0.00000 0.00000 0.00021 0.00020 2.42050 Z12 -2.36130 0.00000 0.00000 -0.00037 -0.00042 -2.36172 X13 2.41181 0.00001 0.00000 -0.00044 -0.00043 2.41137 Y13 -4.01386 0.00000 0.00000 0.00009 0.00008 -4.01378 Z13 0.64252 0.00000 0.00000 0.00068 0.00063 0.64315 X14 2.07083 -0.00001 0.00000 0.00024 0.00024 2.07107 Y14 -2.42034 0.00000 0.00000 -0.00067 -0.00067 -2.42101 Z14 -2.36179 0.00000 0.00000 0.00025 0.00020 -2.36159 X15 -2.07169 0.00002 0.00000 0.00013 0.00013 -2.07156 Y15 -2.42063 0.00000 0.00000 0.00004 0.00003 -2.42060 Z15 -2.36133 0.00000 0.00000 -0.00021 -0.00026 -2.36159 X16 -2.41241 -0.00001 0.00000 0.00022 0.00022 -2.41218 Y16 -4.01323 0.00000 0.00000 -0.00005 -0.00006 -4.01329 Z16 0.64349 0.00000 0.00000 -0.00029 -0.00034 0.64314 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002116 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-2.464854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C6H10|MF2310|11-Mar-2013|0||# freq rh f/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required ||0,1|C,1.070035,1.206268,-0.178199|C,1.389889,-0.000159,0.413929|C,1. 070093,-1.206426,-0.17845|C,-1.070358,-1.206272,-0.178234|C,-1.389897, 0.000184,0.413908|C,-1.069762,1.206439,-0.17841|H,1.276833,2.123754,0. 340255|H,1.568157,-0.0003,1.475424|H,-1.568192,0.000282,1.475398|H,-1. 095427,1.280717,-1.249775|H,-1.276492,2.124068,0.339818|H,1.09589,1.28 0768,-1.249544|H,1.276273,-2.124044,0.340006|H,1.095838,-1.280789,-1.2 49803|H,-1.096292,-1.280942,-1.249561|H,-1.276591,-2.123711,0.340518|| Version=EM64W-G09RevC.01|State=1-A|HF=-231.6028024|RMSD=9.551e-009|RMS 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:13:48 2013.