Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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 07-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\ANTI HEXADIENE FREQ C2 3-21G.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; ------------------------- anti hexadiene freq 3-21G ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.55833 -0.30946 0.53932 C -0.55864 -0.31181 -0.53894 C -1.92972 -0.34599 0.08996 C -2.82029 0.61892 0.0009 C 2.82076 0.6185 -0.00205 C 1.92952 -0.34599 -0.08925 H 0.4509 0.5747 1.15651 H -0.45148 0.56982 -1.15979 H -2.15754 -1.23156 0.65907 H -3.77863 0.55137 0.47962 H 3.77957 0.5488 -0.4795 H 2.15701 -1.23307 -0.65613 H 2.62928 1.51803 0.55375 H -2.62851 1.51691 -0.55727 H 0.42751 -1.17751 1.18016 H -0.42776 -1.18252 -1.17612 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 0.558326 -0.309461 0.539318 2 6 0 -0.558639 -0.311809 -0.538939 3 6 0 -1.929723 -0.345988 0.089964 4 6 0 -2.820293 0.618921 0.000901 5 6 0 2.820756 0.618498 -0.002048 6 6 0 1.929517 -0.345991 -0.089246 7 1 0 0.450900 0.574700 1.156506 8 1 0 -0.451480 0.569820 -1.159786 9 1 0 -2.157541 -1.231557 0.659067 10 1 0 -3.778632 0.551367 0.479617 11 1 0 3.779570 0.548795 -0.479503 12 1 0 2.157012 -1.233068 -0.656126 13 1 0 2.629276 1.518027 0.553753 14 1 0 -2.628508 1.516908 -0.557273 15 1 0 0.427512 -1.177505 1.180163 16 1 0 -0.427760 -1.182515 -1.176123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552499 0.000000 3 C 2.528565 1.508827 0.000000 4 C 3.544976 2.504549 1.316091 0.000000 5 C 2.504551 3.545988 4.848273 5.641050 0.000000 6 C 1.508838 2.528698 3.863399 4.847667 1.316111 7 H 1.083606 2.163239 2.766323 3.469594 2.638254 8 H 2.163284 1.083607 2.141444 2.638348 3.471348 9 H 2.870633 2.199464 1.077038 2.072846 5.351936 10 H 4.421967 3.485812 2.091779 1.073381 6.617283 11 H 3.485830 4.423147 5.806975 6.617696 1.073381 12 H 2.199530 2.870054 4.247936 5.351179 2.072841 13 H 2.762020 3.834720 4.947133 5.550841 1.074584 14 H 3.833281 2.762046 2.092271 1.074579 5.550666 15 H 1.086874 2.162692 2.726997 3.894360 3.217276 16 H 2.162713 1.086859 2.135099 3.217883 3.895505 6 7 8 9 10 6 C 0.000000 7 H 2.141466 0.000000 8 H 2.766571 2.485864 0.000000 9 H 4.248322 3.211538 3.076334 0.000000 10 H 5.806188 4.283417 3.709167 2.416393 0.000000 11 H 2.091803 3.709075 4.285442 6.302006 7.618815 12 H 1.077039 3.076439 3.210656 4.510555 6.301269 13 H 2.092289 2.449183 3.650530 5.521315 6.480834 14 H 4.946214 3.647951 2.449377 3.042261 1.824882 15 H 2.135143 1.752521 3.049776 2.637605 4.601240 16 H 2.727238 3.049755 1.752572 2.522394 4.120214 11 12 13 14 15 11 H 0.000000 12 H 2.416387 0.000000 13 H 1.824885 3.042263 0.000000 14 H 6.481262 5.520266 5.373888 0.000000 15 H 4.119575 2.523136 3.536389 4.429199 0.000000 16 H 4.602645 2.637044 4.430673 3.537393 2.506711 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 0.558326 -0.309461 0.539318 2 6 0 -0.558639 -0.311809 -0.538939 3 6 0 -1.929723 -0.345988 0.089964 4 6 0 -2.820293 0.618921 0.000901 5 6 0 2.820756 0.618498 -0.002048 6 6 0 1.929517 -0.345991 -0.089246 7 1 0 0.450900 0.574700 1.156506 8 1 0 -0.451480 0.569820 -1.159786 9 1 0 -2.157541 -1.231557 0.659067 10 1 0 -3.778632 0.551367 0.479617 11 1 0 3.779570 0.548795 -0.479503 12 1 0 2.157012 -1.233068 -0.656126 13 1 0 2.629276 1.518027 0.553753 14 1 0 -2.628508 1.516908 -0.557273 15 1 0 0.427512 -1.177505 1.180163 16 1 0 -0.427760 -1.182515 -1.176123 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3948744 1.4224796 1.3777581 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 213.2976169900 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) = -231.692602122 A.U. after 11 cycles Convg = 0.5770D-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 1.75D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.85D-04 4.99D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.07D-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= 2.30D-08 3.39D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.75D-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= 2.08D-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 4.52D-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= 2.08D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 6.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 3.52D-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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09901 -1.05386 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75999 -0.75531 -0.66088 -0.63378 -0.60305 Alpha occ. eigenvalues -- -0.59555 -0.54888 -0.51598 -0.50729 -0.48292 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19674 0.27885 0.29820 0.30482 Alpha virt. eigenvalues -- 0.30700 0.33664 0.35891 0.36275 0.36837 Alpha virt. eigenvalues -- 0.38338 0.39359 0.43976 0.51364 0.52701 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86237 0.89314 0.93998 Alpha virt. eigenvalues -- 0.95016 0.97504 0.99924 1.01442 1.01994 Alpha virt. eigenvalues -- 1.08623 1.10573 1.12076 1.12155 1.12711 Alpha virt. eigenvalues -- 1.16572 1.19378 1.28791 1.31666 1.34272 Alpha virt. eigenvalues -- 1.36635 1.38632 1.39096 1.41124 1.41369 Alpha virt. eigenvalues -- 1.45492 1.47098 1.62017 1.64199 1.73442 Alpha virt. eigenvalues -- 1.73448 1.79857 1.99843 2.14798 2.23380 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464805 0.233765 -0.081876 0.000807 -0.079748 0.272584 2 C 0.233765 5.464839 0.272603 -0.079771 0.000818 -0.081831 3 C -0.081876 0.272603 5.269458 0.545311 -0.000035 0.004567 4 C 0.000807 -0.079771 0.545311 5.194350 0.000000 -0.000035 5 C -0.079748 0.000818 -0.000035 0.000000 5.194330 0.545330 6 C 0.272584 -0.081831 0.004567 -0.000035 0.545330 5.269426 7 H 0.389213 -0.042684 0.000406 0.000847 0.001738 -0.047383 8 H -0.042676 0.389219 -0.047383 0.001736 0.000841 0.000405 9 H -0.000067 -0.040300 0.397889 -0.040747 0.000000 -0.000063 10 H -0.000068 0.002632 -0.051335 0.396087 0.000000 0.000001 11 H 0.002632 -0.000068 0.000001 0.000000 0.396085 -0.051335 12 H -0.040292 -0.000071 -0.000063 0.000000 -0.040746 0.397881 13 H -0.001869 0.000055 -0.000002 0.000000 0.399773 -0.054734 14 H 0.000055 -0.001870 -0.054737 0.399775 0.000000 -0.000002 15 H 0.385465 -0.050078 0.000353 0.000191 0.000955 -0.048118 16 H -0.050071 0.385465 -0.048113 0.000967 0.000190 0.000351 7 8 9 10 11 12 1 C 0.389213 -0.042676 -0.000067 -0.000068 0.002632 -0.040292 2 C -0.042684 0.389219 -0.040300 0.002632 -0.000068 -0.000071 3 C 0.000406 -0.047383 0.397889 -0.051335 0.000001 -0.000063 4 C 0.000847 0.001736 -0.040747 0.396087 0.000000 0.000000 5 C 0.001738 0.000841 0.000000 0.000000 0.396085 -0.040746 6 C -0.047383 0.000405 -0.000063 0.000001 -0.051335 0.397881 7 H 0.488010 -0.001101 0.000193 -0.000009 0.000057 0.002134 8 H -0.001101 0.488006 0.002134 0.000057 -0.000009 0.000193 9 H 0.000193 0.002134 0.460075 -0.002133 0.000000 0.000002 10 H -0.000009 0.000057 -0.002133 0.466464 0.000000 0.000000 11 H 0.000057 -0.000009 0.000000 0.000000 0.466467 -0.002132 12 H 0.002134 0.000193 0.000002 0.000000 -0.002132 0.460070 13 H 0.002200 0.000054 0.000000 0.000000 -0.021610 0.002314 14 H 0.000055 0.002200 0.002314 -0.021609 0.000000 0.000000 15 H -0.022506 0.003075 0.001571 0.000000 -0.000062 -0.000482 16 H 0.003075 -0.022502 -0.000487 -0.000062 0.000000 0.001574 13 14 15 16 1 C -0.001869 0.000055 0.385465 -0.050071 2 C 0.000055 -0.001870 -0.050078 0.385465 3 C -0.000002 -0.054737 0.000353 -0.048113 4 C 0.000000 0.399775 0.000191 0.000967 5 C 0.399773 0.000000 0.000955 0.000190 6 C -0.054734 -0.000002 -0.048118 0.000351 7 H 0.002200 0.000055 -0.022506 0.003075 8 H 0.000054 0.002200 0.003075 -0.022502 9 H 0.000000 0.002314 0.001571 -0.000487 10 H 0.000000 -0.021609 0.000000 -0.000062 11 H -0.021610 0.000000 -0.000062 0.000000 12 H 0.002314 0.000000 -0.000482 0.001574 13 H 0.468188 0.000000 0.000058 0.000004 14 H 0.000000 0.468187 0.000004 0.000058 15 H 0.000058 0.000004 0.512201 -0.000983 16 H 0.000004 0.000058 -0.000983 0.512215 Mulliken atomic charges: 1 1 C -0.452658 2 C -0.452723 3 C -0.207043 4 C -0.419518 5 C -0.419530 6 C -0.207044 7 H 0.225755 8 H 0.225751 9 H 0.219620 10 H 0.209977 11 H 0.209976 12 H 0.219618 13 H 0.205571 14 H 0.205572 15 H 0.218357 16 H 0.218320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008546 2 C -0.008653 3 C 0.012577 4 C -0.003969 5 C -0.003984 6 C 0.012574 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.079491 2 C 0.079471 3 C 0.028380 4 C -0.144698 5 C -0.144699 6 C 0.028369 7 H -0.017636 8 H -0.017637 9 H 0.010073 10 H 0.031559 11 H 0.031545 12 H 0.010079 13 H 0.036703 14 H 0.036708 15 H -0.023863 16 H -0.023845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037992 2 C 0.037989 3 C 0.038453 4 C -0.076431 5 C -0.076452 6 C 0.038448 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): = 894.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2027 Z= 0.0010 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1970 YY= -37.1391 ZZ= -40.6926 XY= -0.0038 XZ= -1.8710 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1875 YY= 1.8705 ZZ= -1.6830 XY= -0.0038 XZ= -1.8710 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0248 YYY= -0.0924 ZZZ= 0.0035 XYY= 0.0086 XXY= 4.8326 XXZ= 0.0084 XZZ= -0.0178 YZZ= -0.7213 YYZ= -0.0010 XYZ= 5.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1215 YYYY= -120.8382 ZZZZ= -94.9482 XXXY= -0.0738 XXXZ= -41.5873 YYYX= 0.0074 YYYZ= 0.0051 ZZZX= -1.2414 ZZZY= -0.0221 XXYY= -185.2428 XXZZ= -198.5678 YYZZ= -33.6630 XXYZ= -0.0067 YYXZ= 1.9541 ZZXY= -0.0103 N-N= 2.132976169900D+02 E-N=-9.647760105881D+02 KE= 2.312829905935D+02 Exact polarizability: 77.767 -0.010 58.019 -5.587 -0.020 36.541 Approx polarizability: 54.857 -0.007 54.215 -4.559 -0.022 32.531 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 --- -4.1997 -1.5912 -1.1701 0.0009 0.0010 0.0011 Low frequencies --- 76.3347 98.2884 109.2222 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 -- 76.3347 98.2883 109.2222 Red. masses -- 2.8406 2.0403 2.4945 Frc consts -- 0.0098 0.0116 0.0175 IR Inten -- 0.0140 0.0037 0.1363 Raman Activ -- 10.9204 6.9043 2.7079 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 6 0.02 -0.14 -0.02 -0.04 -0.11 0.04 -0.06 -0.16 -0.10 3 6 0.00 -0.02 -0.07 0.00 0.07 0.13 -0.03 -0.08 -0.03 4 6 0.17 0.15 0.06 0.00 0.05 -0.10 0.08 0.04 0.12 5 6 -0.17 0.15 -0.06 0.00 0.05 0.10 0.08 -0.04 0.12 6 6 0.00 -0.02 0.06 0.00 0.07 -0.13 -0.03 0.08 -0.03 7 1 -0.10 -0.17 0.05 0.01 -0.17 0.04 -0.12 0.29 -0.30 8 1 0.10 -0.17 -0.05 -0.01 -0.17 -0.04 -0.12 -0.29 -0.30 9 1 -0.16 -0.05 -0.18 0.02 0.22 0.37 -0.08 -0.09 -0.08 10 1 0.16 0.27 0.04 0.02 0.18 -0.04 0.11 0.12 0.20 11 1 -0.16 0.27 -0.04 -0.02 0.18 0.04 0.11 -0.12 0.20 12 1 0.16 -0.05 0.18 -0.02 0.22 -0.37 -0.08 0.09 -0.08 13 1 -0.34 0.19 -0.18 0.02 -0.11 0.35 0.14 -0.06 0.18 14 1 0.34 0.19 0.18 -0.02 -0.11 -0.35 0.14 0.06 0.18 15 1 0.00 -0.17 -0.02 0.15 -0.17 -0.10 -0.02 0.30 0.10 16 1 0.00 -0.17 0.02 -0.15 -0.17 0.10 -0.02 -0.30 0.11 4 5 6 A A A Frequencies -- 245.1108 377.0038 467.6194 Red. masses -- 1.8923 2.7016 1.9833 Frc consts -- 0.0670 0.2262 0.2555 IR Inten -- 0.3156 0.0650 0.0031 Raman Activ -- 2.9747 9.6139 5.2886 Depolar (P) -- 0.7500 0.4960 0.3628 Depolar (U) -- 0.8571 0.6631 0.5324 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 6 0.02 -0.02 0.14 0.09 0.06 -0.06 -0.05 0.08 0.08 3 6 -0.07 -0.08 -0.07 0.19 -0.01 0.02 -0.03 -0.10 0.09 4 6 0.04 0.03 -0.05 0.15 -0.06 -0.01 0.09 -0.01 -0.05 5 6 0.04 -0.03 -0.05 -0.15 -0.06 0.01 -0.09 -0.01 0.05 6 6 -0.07 0.08 -0.07 -0.19 -0.01 -0.02 0.03 -0.10 -0.09 7 1 0.04 0.01 0.15 -0.09 0.09 0.01 0.21 0.19 -0.20 8 1 0.04 -0.01 0.15 0.09 0.09 -0.01 -0.21 0.19 0.20 9 1 -0.26 -0.19 -0.32 0.36 0.09 0.23 -0.12 -0.14 -0.01 10 1 -0.07 0.02 -0.28 0.24 0.01 0.18 -0.03 0.16 -0.28 11 1 -0.07 -0.02 -0.28 -0.24 0.01 -0.18 0.03 0.16 0.28 12 1 -0.26 0.19 -0.32 -0.36 0.09 -0.23 0.12 -0.14 0.01 13 1 0.26 -0.13 0.18 -0.03 -0.17 0.23 -0.38 -0.04 0.01 14 1 0.26 0.13 0.18 0.03 -0.17 -0.23 0.38 -0.04 -0.01 15 1 0.11 -0.01 0.12 -0.17 0.08 0.06 0.01 0.21 0.09 16 1 0.11 0.01 0.12 0.18 0.08 -0.06 -0.01 0.21 -0.09 7 8 9 A A A Frequencies -- 478.5338 688.5744 741.0436 Red. masses -- 1.8393 1.5074 1.4854 Frc consts -- 0.2482 0.4211 0.4806 IR Inten -- 1.4680 7.4195 28.2913 Raman Activ -- 0.2274 14.9649 7.2370 Depolar (P) -- 0.7499 0.5231 0.7500 Depolar (U) -- 0.8571 0.6869 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 6 0.09 -0.04 0.03 0.03 0.00 0.05 0.03 -0.01 0.06 3 6 0.03 0.10 -0.07 0.10 0.07 0.06 -0.05 -0.04 -0.11 4 6 -0.10 0.01 0.03 0.02 -0.03 -0.01 -0.01 0.02 0.01 5 6 -0.10 -0.01 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.01 6 6 0.03 -0.10 -0.07 -0.10 0.07 -0.06 -0.05 0.04 -0.11 7 1 0.22 0.19 -0.17 -0.07 -0.13 0.12 0.08 -0.04 0.14 8 1 0.22 -0.19 -0.17 0.07 -0.13 -0.12 0.08 0.04 0.14 9 1 0.00 0.03 -0.18 0.00 -0.07 -0.19 0.03 0.11 0.15 10 1 -0.09 -0.27 0.02 -0.13 -0.30 -0.36 0.19 0.19 0.44 11 1 -0.09 0.27 0.02 0.13 -0.30 0.37 0.19 -0.19 0.44 12 1 0.00 -0.04 -0.18 0.00 -0.07 0.20 0.03 -0.11 0.15 13 1 -0.28 -0.14 0.20 -0.07 0.13 -0.26 -0.18 0.10 -0.24 14 1 -0.28 0.14 0.20 0.07 0.14 0.26 -0.18 -0.10 -0.24 15 1 0.03 0.20 0.23 0.09 -0.13 -0.20 0.21 -0.06 0.00 16 1 0.03 -0.20 0.23 -0.09 -0.13 0.20 0.21 0.06 0.00 10 11 12 A A A Frequencies -- 859.5116 971.7159 1032.3636 Red. masses -- 1.2352 3.2581 2.0669 Frc consts -- 0.5376 1.8126 1.2979 IR Inten -- 0.7580 0.3429 0.4267 Raman Activ -- 0.3378 0.5575 7.6107 Depolar (P) -- 0.0215 0.7500 0.2213 Depolar (U) -- 0.0420 0.8571 0.3624 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 6 0.02 -0.08 0.01 0.22 -0.03 -0.11 -0.13 0.01 0.12 3 6 0.03 0.04 0.01 -0.12 -0.04 0.10 0.04 0.01 -0.09 4 6 0.00 0.01 -0.01 -0.12 0.04 0.03 0.07 -0.01 -0.05 5 6 0.00 0.01 0.01 -0.12 -0.04 0.03 -0.07 -0.01 0.05 6 6 -0.03 0.04 -0.01 -0.12 0.05 0.10 -0.04 0.01 0.09 7 1 -0.12 0.20 -0.42 0.12 -0.04 -0.03 0.27 -0.02 -0.05 8 1 0.12 0.20 0.42 0.12 0.04 -0.03 -0.27 -0.02 0.05 9 1 -0.06 0.04 -0.01 -0.13 -0.06 0.09 -0.09 0.07 -0.04 10 1 -0.01 -0.15 -0.04 -0.24 0.35 -0.16 0.27 -0.26 0.31 11 1 0.01 -0.15 0.04 -0.24 -0.35 -0.16 -0.27 -0.26 -0.31 12 1 0.06 0.04 0.01 -0.13 0.06 0.09 0.09 0.08 0.04 13 1 0.11 0.07 -0.05 0.18 0.05 -0.02 0.27 0.10 -0.01 14 1 -0.11 0.07 0.05 0.18 -0.05 -0.02 -0.27 0.10 0.01 15 1 0.09 0.21 0.40 0.26 -0.04 -0.20 0.17 0.00 -0.12 16 1 -0.09 0.21 -0.40 0.26 0.04 -0.20 -0.17 0.00 0.12 13 14 15 A A A Frequencies -- 1063.1565 1069.4756 1112.4071 Red. masses -- 3.5423 1.2855 1.2390 Frc consts -- 2.3590 0.8663 0.9033 IR Inten -- 4.9989 7.4363 122.0254 Raman Activ -- 26.5964 0.1175 0.5335 Depolar (P) -- 0.4488 0.7481 0.7498 Depolar (U) -- 0.6195 0.8559 0.8570 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 6 -0.23 -0.01 -0.24 0.01 -0.10 -0.01 0.00 0.00 0.00 3 6 0.05 0.03 0.01 0.01 0.00 0.02 0.00 0.00 -0.01 4 6 0.03 -0.01 0.01 0.03 0.04 -0.02 0.04 0.04 0.09 5 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.02 0.04 -0.04 0.08 6 6 -0.05 0.03 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 7 1 0.19 0.04 0.17 -0.22 -0.10 0.22 0.02 0.00 0.00 8 1 -0.20 0.04 -0.17 -0.22 0.10 0.22 0.02 0.00 0.00 9 1 0.15 -0.04 -0.07 -0.25 0.11 0.09 -0.06 -0.10 -0.19 10 1 -0.08 -0.11 -0.23 0.04 -0.31 -0.03 -0.13 -0.12 -0.28 11 1 0.08 -0.10 0.23 0.04 0.31 -0.04 -0.13 0.11 -0.27 12 1 -0.15 -0.04 0.08 -0.25 -0.11 0.09 -0.06 0.10 -0.19 13 1 -0.10 -0.03 -0.01 -0.27 -0.15 0.07 -0.19 0.25 -0.47 14 1 0.09 -0.02 0.02 -0.27 0.15 0.07 -0.20 -0.26 -0.49 15 1 0.37 -0.01 0.26 0.15 -0.11 -0.26 0.00 0.01 0.02 16 1 -0.36 -0.01 -0.27 0.15 0.11 -0.26 0.00 -0.01 0.02 16 17 18 A A A Frequencies -- 1112.7231 1160.4916 1167.2155 Red. masses -- 1.2408 1.1654 1.2167 Frc consts -- 0.9052 0.9247 0.9766 IR Inten -- 26.1316 1.1255 4.4870 Raman Activ -- 2.4488 5.9938 2.1127 Depolar (P) -- 0.7082 0.7463 0.7500 Depolar (U) -- 0.8292 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 6 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.00 -0.01 -0.01 -0.04 -0.04 -0.04 0.03 0.03 0.07 4 6 0.04 0.04 0.08 0.03 0.03 0.02 -0.01 -0.02 -0.05 5 6 -0.04 0.05 -0.08 -0.03 0.03 -0.02 -0.01 0.02 -0.05 6 6 0.00 -0.01 0.01 0.04 -0.04 0.04 0.03 -0.03 0.07 7 1 0.00 0.00 -0.01 0.14 0.00 0.04 -0.03 -0.01 0.02 8 1 0.00 0.00 0.01 -0.14 0.00 -0.04 -0.03 0.01 0.02 9 1 -0.10 -0.09 -0.18 0.04 0.24 0.44 -0.25 -0.23 -0.45 10 1 -0.10 -0.15 -0.24 -0.09 -0.27 -0.26 0.16 0.13 0.33 11 1 0.11 -0.15 0.25 0.09 -0.27 0.27 0.16 -0.13 0.33 12 1 0.11 -0.09 0.19 -0.04 0.24 -0.44 -0.25 0.23 -0.45 13 1 0.24 -0.25 0.49 0.07 0.12 -0.13 -0.08 0.04 -0.10 14 1 -0.23 -0.24 -0.46 -0.07 0.12 0.13 -0.08 -0.04 -0.10 15 1 -0.02 -0.01 -0.04 -0.17 0.01 0.00 -0.05 0.00 -0.02 16 1 0.02 -0.01 0.04 0.17 0.01 0.00 -0.05 0.00 -0.02 19 20 21 A A A Frequencies -- 1205.3732 1293.7423 1379.9269 Red. masses -- 1.4983 1.8850 1.3474 Frc consts -- 1.2826 1.8589 1.5116 IR Inten -- 0.3544 3.6126 0.4539 Raman Activ -- 8.9211 4.1655 3.9995 Depolar (P) -- 0.3590 0.7500 0.5736 Depolar (U) -- 0.5283 0.8571 0.7290 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 6 -0.03 0.00 0.08 -0.05 -0.13 0.02 -0.02 -0.06 0.03 3 6 0.01 0.01 -0.10 0.08 0.08 -0.04 0.07 0.05 -0.03 4 6 -0.02 -0.02 0.05 -0.07 -0.02 0.04 -0.05 -0.01 0.02 5 6 0.02 -0.02 -0.05 -0.07 0.02 0.04 0.05 -0.01 -0.02 6 6 -0.01 0.01 0.10 0.08 -0.08 -0.04 -0.07 0.05 0.03 7 1 -0.21 -0.02 -0.10 -0.07 -0.08 0.31 0.49 0.01 -0.05 8 1 0.21 -0.02 0.10 -0.07 0.08 0.31 -0.49 0.01 0.05 9 1 0.41 0.06 0.13 0.29 -0.04 -0.15 0.09 0.01 -0.09 10 1 -0.13 0.16 -0.16 -0.15 0.28 -0.10 -0.11 0.19 -0.06 11 1 0.13 0.16 0.16 -0.15 -0.28 -0.10 0.10 0.19 0.06 12 1 -0.41 0.06 -0.13 0.29 0.04 -0.15 -0.09 0.01 0.09 13 1 -0.24 -0.12 0.04 0.25 0.11 -0.02 -0.10 -0.05 0.01 14 1 0.24 -0.12 -0.04 0.25 -0.11 -0.02 0.10 -0.05 -0.01 15 1 0.31 0.00 -0.02 0.12 -0.07 -0.20 -0.40 0.03 0.01 16 1 -0.31 0.00 0.02 0.12 0.07 -0.20 0.40 0.03 -0.01 22 23 24 A A A Frequencies -- 1429.3519 1443.6290 1465.7057 Red. masses -- 1.2781 1.1023 1.2704 Frc consts -- 1.5385 1.3536 1.6080 IR Inten -- 0.1612 0.0102 0.2583 Raman Activ -- 4.2924 48.9324 23.1778 Depolar (P) -- 0.7500 0.7500 0.1801 Depolar (U) -- 0.8571 0.8571 0.3052 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 6 0.08 0.00 0.04 -0.01 -0.04 -0.01 0.00 -0.01 0.01 3 6 0.01 0.01 -0.05 -0.02 0.01 -0.01 -0.01 -0.05 0.04 4 6 -0.01 -0.02 0.02 0.02 -0.03 0.01 -0.01 0.08 -0.04 5 6 -0.01 0.02 0.02 0.02 0.03 0.01 0.01 0.08 0.04 6 6 0.01 -0.01 -0.05 -0.02 -0.01 -0.01 0.01 -0.05 -0.04 7 1 -0.41 0.02 -0.07 0.51 -0.02 0.17 0.05 -0.01 -0.01 8 1 -0.41 -0.02 -0.07 0.51 0.02 0.17 -0.05 -0.01 0.01 9 1 -0.13 0.10 0.05 -0.19 0.10 0.06 0.53 -0.29 -0.10 10 1 -0.02 0.08 0.01 0.04 -0.08 0.02 0.00 0.01 -0.01 11 1 -0.02 -0.08 0.01 0.04 0.08 0.02 0.00 0.01 0.01 12 1 -0.13 -0.10 0.05 -0.19 -0.10 0.06 -0.53 -0.29 0.10 13 1 0.06 0.06 -0.03 0.11 0.07 -0.01 0.27 0.18 -0.03 14 1 0.06 -0.06 -0.03 0.11 -0.07 -0.01 -0.27 0.18 0.03 15 1 -0.51 -0.01 -0.11 -0.33 -0.01 -0.14 -0.03 0.00 0.00 16 1 -0.51 0.01 -0.11 -0.33 0.00 -0.14 0.03 0.00 0.00 25 26 27 A A A Frequencies -- 1473.9017 1497.6670 1613.6829 Red. masses -- 1.2564 1.3144 1.1779 Frc consts -- 1.6082 1.7370 1.8071 IR Inten -- 0.7466 2.2678 2.8255 Raman Activ -- 3.0384 11.7543 25.9385 Depolar (P) -- 0.7500 0.5587 0.3639 Depolar (U) -- 0.8571 0.7169 0.5337 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 6 0.02 -0.03 0.01 0.12 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.03 -0.06 0.02 0.00 -0.01 -0.01 0.07 -0.05 -0.01 4 6 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 5 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 6 6 -0.03 0.06 0.02 0.00 -0.01 0.01 -0.07 -0.05 0.01 7 1 0.08 -0.01 0.09 0.44 -0.03 0.16 -0.07 0.08 -0.10 8 1 0.08 0.01 0.09 -0.44 -0.04 -0.16 0.07 0.08 0.10 9 1 0.48 -0.25 -0.06 -0.03 0.01 0.01 -0.18 0.06 0.06 10 1 0.02 -0.01 0.01 -0.01 0.06 0.00 -0.13 0.43 -0.16 11 1 0.02 0.01 0.01 0.01 0.06 0.00 0.13 0.43 0.16 12 1 0.47 0.25 -0.07 0.03 0.01 -0.01 0.18 0.06 -0.06 13 1 -0.23 -0.15 0.02 0.04 0.00 0.02 0.38 0.14 -0.11 14 1 -0.24 0.15 0.02 -0.04 0.00 -0.02 -0.38 0.14 0.11 15 1 -0.31 0.00 -0.10 0.48 0.02 0.16 0.07 -0.09 -0.12 16 1 -0.31 0.00 -0.10 -0.48 0.02 -0.16 -0.07 -0.09 0.12 28 29 30 A A A Frequencies -- 1616.4422 1646.5086 1655.8599 Red. masses -- 1.1780 1.0884 1.0990 Frc consts -- 1.8135 1.7385 1.7753 IR Inten -- 0.0522 2.9728 11.4177 Raman Activ -- 12.7263 21.4710 0.8958 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8535 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 6 -0.02 0.01 -0.01 -0.03 0.00 0.05 0.02 0.00 -0.06 3 6 0.07 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 4 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.07 0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 7 1 0.10 -0.05 0.08 -0.14 -0.29 0.37 -0.12 -0.30 0.37 8 1 0.10 0.05 0.08 0.14 -0.30 -0.37 -0.12 0.30 0.37 9 1 -0.19 0.06 0.06 -0.05 0.01 0.00 0.02 0.00 0.01 10 1 -0.13 0.44 -0.17 -0.03 0.11 -0.04 0.02 -0.08 0.03 11 1 -0.13 -0.44 -0.17 0.03 0.11 0.04 0.02 0.08 0.03 12 1 -0.18 -0.06 0.06 0.05 0.01 0.00 0.02 0.00 0.01 13 1 -0.39 -0.14 0.11 0.10 0.03 -0.02 0.07 0.02 -0.01 14 1 -0.39 0.14 0.11 -0.10 0.03 0.02 0.07 -0.02 -0.01 15 1 -0.05 0.06 0.08 -0.09 0.30 0.36 -0.07 0.31 0.37 16 1 -0.05 -0.06 0.08 0.09 0.30 -0.36 -0.07 -0.31 0.37 31 32 33 A A A Frequencies -- 1855.9950 1858.1589 3191.9895 Red. masses -- 3.9987 4.0674 1.0608 Frc consts -- 8.1156 8.2744 6.3679 IR Inten -- 6.4186 10.1630 9.2863 Raman Activ -- 46.0957 7.2131 130.0697 Depolar (P) -- 0.1041 0.7474 0.1054 Depolar (U) -- 0.1885 0.8555 0.1907 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 -0.04 2 6 -0.02 0.02 0.00 0.04 -0.02 0.00 -0.01 0.02 0.04 3 6 0.20 -0.17 -0.01 -0.21 0.18 0.00 0.00 0.00 0.00 4 6 -0.17 0.17 -0.01 0.18 -0.18 0.01 0.00 0.00 0.00 5 6 0.18 0.18 0.01 0.17 0.18 0.01 0.00 0.00 0.00 6 6 -0.21 -0.18 0.01 -0.20 -0.17 0.01 0.00 0.00 0.00 7 1 -0.09 -0.02 0.03 -0.12 -0.02 0.01 -0.03 0.27 0.17 8 1 0.09 -0.02 -0.03 -0.13 0.02 0.01 0.03 0.27 -0.17 9 1 -0.25 -0.02 0.13 0.26 0.02 -0.13 0.00 0.02 -0.01 10 1 -0.08 -0.27 0.18 0.08 0.28 -0.19 0.00 0.00 0.00 11 1 0.08 -0.28 -0.19 0.08 -0.26 -0.18 0.00 0.00 0.00 12 1 0.26 -0.02 -0.13 0.25 -0.02 -0.13 0.00 0.02 0.01 13 1 -0.34 0.02 0.17 -0.33 0.02 0.16 0.00 -0.01 0.00 14 1 0.33 0.02 -0.16 -0.34 -0.02 0.17 0.00 -0.01 0.00 15 1 0.12 -0.01 -0.02 0.09 -0.01 -0.02 -0.08 -0.52 0.37 16 1 -0.11 -0.01 0.02 0.09 0.01 -0.03 0.07 -0.50 -0.35 34 35 36 A A A Frequencies -- 3194.2465 3238.5857 3258.6607 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4228 6.7483 6.8843 IR Inten -- 40.5200 6.9697 17.0985 Raman Activ -- 51.7686 74.5279 9.9034 Depolar (P) -- 0.7483 0.7500 0.2203 Depolar (U) -- 0.8560 0.8571 0.3611 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 6 -0.01 0.03 0.04 0.00 0.06 -0.02 0.00 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 7 1 0.01 -0.15 -0.09 -0.07 0.56 0.38 -0.06 0.51 0.35 8 1 0.02 0.17 -0.10 -0.07 -0.55 0.38 0.06 0.50 -0.35 9 1 0.00 0.01 0.00 0.02 0.07 -0.05 -0.03 -0.12 0.08 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 12 1 0.00 -0.01 0.00 0.02 -0.07 -0.04 0.03 -0.12 -0.08 13 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.02 14 1 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 15 1 0.08 0.54 -0.38 0.02 0.13 -0.11 0.04 0.23 -0.18 16 1 0.09 -0.56 -0.40 0.03 -0.13 -0.11 -0.04 0.23 0.18 37 38 39 A A A Frequencies -- 3302.5504 3303.4877 3315.6168 Red. masses -- 1.0720 1.0717 1.0816 Frc consts -- 6.8889 6.8909 7.0054 IR Inten -- 7.2706 37.8531 11.6824 Raman Activ -- 13.3718 38.3576 50.4312 Depolar (P) -- 0.7500 0.6736 0.7467 Depolar (U) -- 0.8571 0.8050 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 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 0.03 -0.02 4 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.04 0.01 5 6 0.02 0.02 0.00 0.02 0.02 0.00 0.02 0.04 0.01 6 6 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 -0.03 -0.02 7 1 0.01 -0.06 -0.04 0.01 -0.09 -0.07 0.00 0.02 0.01 8 1 0.01 0.06 -0.04 -0.01 -0.10 0.07 0.00 -0.02 0.01 9 1 0.12 0.46 -0.29 -0.11 -0.44 0.28 -0.08 -0.32 0.20 10 1 -0.30 -0.03 0.15 0.31 0.03 -0.16 -0.27 -0.02 0.14 11 1 -0.30 0.03 0.15 -0.30 0.03 0.15 -0.28 0.03 0.14 12 1 0.12 -0.46 -0.29 0.11 -0.44 -0.28 -0.09 0.34 0.22 13 1 0.05 -0.22 -0.14 0.05 -0.23 -0.14 0.09 -0.42 -0.26 14 1 0.05 0.22 -0.14 -0.05 -0.23 0.15 0.09 0.40 -0.25 15 1 -0.01 -0.02 0.01 -0.01 -0.06 0.05 0.01 0.01 -0.01 16 1 -0.01 0.02 0.01 0.01 -0.06 -0.05 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 3316.1072 3385.7467 3385.9397 Red. masses -- 1.0827 1.1140 1.1140 Frc consts -- 7.0151 7.5240 7.5246 IR Inten -- 0.4105 34.3434 10.6580 Raman Activ -- 207.0263 9.2823 139.5544 Depolar (P) -- 0.0634 0.7435 0.5725 Depolar (U) -- 0.1193 0.8529 0.7282 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 4 6 -0.02 0.04 -0.01 -0.05 -0.03 0.04 -0.05 -0.03 0.04 5 6 0.02 0.04 0.01 -0.05 0.03 0.04 0.04 -0.03 -0.04 6 6 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 7 1 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.01 9 1 0.09 0.35 -0.22 0.02 0.09 -0.06 0.02 0.10 -0.06 10 1 0.27 0.02 -0.14 0.46 0.03 -0.23 0.51 0.03 -0.25 11 1 -0.26 0.02 0.13 0.51 -0.03 -0.25 -0.46 0.03 0.23 12 1 -0.08 0.33 0.21 0.02 -0.10 -0.06 -0.02 0.09 0.06 13 1 0.09 -0.39 -0.24 0.07 -0.38 -0.23 -0.07 0.35 0.21 14 1 -0.09 -0.41 0.26 0.07 0.35 -0.21 0.07 0.38 -0.23 15 1 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - 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 -- 145.603831268.729101309.91147 X 0.99999 -0.00001 -0.00453 Y 0.00001 1.00000 -0.00010 Z 0.00453 0.00010 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59486 0.06827 0.06612 Rotational constants (GHZ): 12.39487 1.42248 1.37776 Zero-point vibrational energy 401704.0 (Joules/Mol) 96.00956 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.83 141.41 157.15 352.66 542.42 (Kelvin) 672.80 688.50 990.70 1066.20 1236.64 1398.08 1485.34 1529.64 1538.73 1600.50 1600.96 1669.69 1679.36 1734.26 1861.40 1985.40 2056.52 2077.06 2108.82 2120.61 2154.81 2321.73 2325.70 2368.96 2382.41 2670.36 2673.47 4592.56 4595.80 4659.60 4688.48 4751.63 4752.98 4770.43 4771.13 4871.33 4871.61 Zero-point correction= 0.153001 (Hartree/Particle) Thermal correction to Energy= 0.159957 Thermal correction to Enthalpy= 0.160902 Thermal correction to Gibbs Free Energy= 0.121646 Sum of electronic and zero-point Energies= -231.539601 Sum of electronic and thermal Energies= -231.532645 Sum of electronic and thermal Enthalpies= -231.531701 Sum of electronic and thermal Free Energies= -231.570956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.384 82.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.984 Vibrational 98.597 17.422 16.507 Vibration 1 0.599 1.965 3.983 Vibration 2 0.604 1.950 3.488 Vibration 3 0.606 1.942 3.283 Vibration 4 0.660 1.771 1.765 Vibration 5 0.748 1.519 1.051 Vibration 6 0.825 1.322 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.111393D-55 -55.953141 -128.836869 Total V=0 0.264408D+15 14.422274 33.208513 Vib (Bot) 0.216433D-68 -68.664677 -158.106262 Vib (Bot) 1 0.269940D+01 0.431267 0.993030 Vib (Bot) 2 0.208870D+01 0.319877 0.736543 Vib (Bot) 3 0.187549D+01 0.273116 0.628872 Vib (Bot) 4 0.798089D+00 -0.097949 -0.225536 Vib (Bot) 5 0.480588D+00 -0.318227 -0.732745 Vib (Bot) 6 0.361431D+00 -0.441975 -1.017684 Vib (Bot) 7 0.349937D+00 -0.456010 -1.050002 Vib (V=0) 0.513734D+02 1.710738 3.939120 Vib (V=0) 1 0.324532D+01 0.511257 1.177213 Vib (V=0) 2 0.264771D+01 0.422871 0.973697 Vib (V=0) 3 0.244100D+01 0.387568 0.892407 Vib (V=0) 4 0.144178D+01 0.158898 0.365877 Vib (V=0) 5 0.119352D+01 0.076828 0.176904 Vib (V=0) 6 0.111695D+01 0.048035 0.110605 Vib (V=0) 7 0.111029D+01 0.045437 0.104623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.176091D+06 5.245738 12.078759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019934 0.000000445 -0.000055067 2 6 -0.000002639 -0.000003361 0.000032554 3 6 0.000013374 -0.000035477 0.000006417 4 6 -0.000007664 0.000017976 0.000029365 5 6 0.000007034 -0.000013761 0.000008068 6 6 0.000003449 -0.000012739 0.000010696 7 1 0.000009691 0.000004901 0.000005147 8 1 -0.000000888 0.000003108 -0.000005826 9 1 0.000001669 0.000007267 0.000008832 10 1 -0.000014393 -0.000003713 -0.000023993 11 1 -0.000004046 0.000014732 -0.000015083 12 1 -0.000002191 -0.000004500 0.000010548 13 1 0.000005201 0.000003064 -0.000000181 14 1 -0.000002178 0.000009059 0.000001173 15 1 -0.000013187 0.000005335 0.000017619 16 1 0.000026703 0.000007662 -0.000030268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055067 RMS 0.000015722 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 0.00453 0.01388 Eigenvalues --- 0.01610 0.01669 0.03395 0.03533 0.04275 Eigenvalues --- 0.05703 0.05936 0.07270 0.07545 0.08200 Eigenvalues --- 0.08705 0.09927 0.10527 0.11984 0.13153 Eigenvalues --- 0.16523 0.16991 0.17472 0.20866 0.21222 Eigenvalues --- 0.24917 0.26314 0.29646 0.35195 0.47972 Eigenvalues --- 0.56129 0.62358 0.65676 0.75314 0.83877 Eigenvalues --- 0.85518 0.93185 0.93731 1.06725 1.07295 Eigenvalues --- 1.70279 1.70338 Angle between quadratic step and forces= 78.29 degrees. Linear search not attempted -- first point. TrRot= 0.000016 -0.000068 0.000053 -0.000006 -0.000004 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05508 -0.00002 0.00000 -0.00031 -0.00031 1.05477 Y1 -0.58480 0.00000 0.00000 0.00268 0.00259 -0.58220 Z1 1.01916 -0.00006 0.00000 0.00112 0.00117 1.02034 X2 -1.05567 0.00000 0.00000 0.00087 0.00088 -1.05480 Y2 -0.58923 0.00000 0.00000 0.00414 0.00409 -0.58514 Z2 -1.01845 0.00003 0.00000 0.00002 0.00007 -1.01837 X3 -3.64665 0.00001 0.00000 0.00016 0.00017 -3.64648 Y3 -0.65382 -0.00004 0.00000 -0.00098 -0.00101 -0.65483 Z3 0.17001 0.00001 0.00000 -0.00173 -0.00169 0.16831 X4 -5.32958 -0.00001 0.00000 -0.00171 -0.00168 -5.33126 Y4 1.16959 0.00002 0.00000 -0.00241 -0.00241 1.16718 Z4 0.00170 0.00003 0.00000 0.00094 0.00097 0.00267 X5 5.33046 0.00001 0.00000 0.00101 0.00104 5.33149 Y5 1.16879 -0.00001 0.00000 -0.00226 -0.00239 1.16640 Z5 -0.00387 0.00001 0.00000 -0.00222 -0.00215 -0.00602 X6 3.64626 0.00000 0.00000 0.00018 0.00019 3.64645 Y6 -0.65383 -0.00001 0.00000 -0.00192 -0.00204 -0.65586 Z6 -0.16865 0.00001 0.00000 0.00245 0.00252 -0.16613 X7 0.85208 0.00001 0.00000 0.00145 0.00147 0.85354 Y7 1.08603 0.00000 0.00000 0.00383 0.00375 1.08977 Z7 2.18548 0.00001 0.00000 -0.00018 -0.00013 2.18535 X8 -0.85317 0.00000 0.00000 -0.00019 -0.00015 -0.85332 Y8 1.07680 0.00000 0.00000 0.00651 0.00645 1.08326 Z8 -2.19168 -0.00001 0.00000 0.00317 0.00321 -2.18846 X9 -4.07716 0.00000 0.00000 0.00120 0.00118 -4.07598 Y9 -2.32731 0.00001 0.00000 -0.00366 -0.00368 -2.33098 Z9 1.24546 0.00001 0.00000 -0.00549 -0.00546 1.24000 X10 -7.14058 -0.00001 0.00000 -0.00255 -0.00252 -7.14310 Y10 1.04193 0.00000 0.00000 -0.00651 -0.00649 1.03545 Z10 0.90634 -0.00002 0.00000 -0.00130 -0.00127 0.90507 X11 7.14235 0.00000 0.00000 0.00093 0.00096 7.14331 Y11 1.03707 0.00001 0.00000 -0.00525 -0.00541 1.03166 Z11 -0.90613 -0.00002 0.00000 -0.00196 -0.00188 -0.90801 X12 4.07616 0.00000 0.00000 -0.00045 -0.00045 4.07571 Y12 -2.33016 0.00000 0.00000 -0.00505 -0.00517 -2.33533 Z12 -1.23990 0.00001 0.00000 0.00711 0.00718 -1.23272 X13 4.96861 0.00001 0.00000 0.00167 0.00172 4.97033 Y13 2.86866 0.00000 0.00000 0.00077 0.00064 2.86929 Z13 1.04644 0.00000 0.00000 -0.00688 -0.00680 1.03964 X14 -4.96716 0.00000 0.00000 -0.00275 -0.00270 -4.96986 Y14 2.86654 0.00001 0.00000 0.00030 0.00030 2.86684 Z14 -1.05309 0.00000 0.00000 0.00491 0.00494 -1.04815 X15 0.80788 -0.00001 0.00000 -0.00333 -0.00335 0.80453 Y15 -2.22516 0.00001 0.00000 0.00406 0.00398 -2.22118 Z15 2.23018 0.00002 0.00000 0.00240 0.00245 2.23264 X16 -0.80835 0.00003 0.00000 0.00356 0.00356 -0.80479 Y16 -2.23463 0.00001 0.00000 0.00685 0.00679 -2.22784 Z16 -2.22255 -0.00003 0.00000 -0.00319 -0.00314 -2.22569 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007182 0.001800 NO RMS Displacement 0.003290 0.001200 NO Predicted change in Energy=-2.520099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|ECM10|07-Dec-2012|0||# freq h f/3-21g geom=connectivity||anti hexadiene freq 3-21G||0,1|C,0.558326,- 0.309461,0.539318|C,-0.558639,-0.311809,-0.538939|C,-1.929723,-0.34598 8,0.089964|C,-2.820293,0.618921,0.000901|C,2.820756,0.618498,-0.002048 |C,1.929517,-0.345991,-0.089246|H,0.4509,0.5747,1.156506|H,-0.45148,0. 56982,-1.159786|H,-2.157541,-1.231557,0.659067|H,-3.778632,0.551367,0. 479617|H,3.77957,0.548795,-0.479503|H,2.157012,-1.233068,-0.656126|H,2 .629276,1.518027,0.553753|H,-2.628508,1.516908,-0.557273|H,0.427512,-1 .177505,1.180163|H,-0.42776,-1.182515,-1.176123||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6926021|RMSD=5.770e-009|RMSF=1.572e-005|ZeroPoin 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 01:04:43 2012.