Entering Link 1 = C:\G09W\l1.exe PID= 5820. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 05-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\anti2freq.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ anti2 frequency analysis ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.55939 -0.17846 0.50441 C 0.55939 0.17846 -0.50441 H -0.24357 0.16104 1.5016 H -0.66817 -1.26945 0.56315 H 0.24357 -0.16104 -1.5016 H 0.66817 1.26945 -0.56315 C -1.88112 0.44555 0.14915 C -2.99807 -0.22521 -0.13506 H -1.89651 1.53681 0.11638 H -3.92341 0.28368 -0.39199 H -3.03126 -1.31307 -0.11728 C 1.88112 -0.44555 -0.14915 C 2.99807 0.22521 0.13506 H 1.89651 -1.53681 -0.11638 H 3.92341 -0.28368 0.39199 H 3.03126 1.31307 0.11728 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 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.099722 2.160807 0.000000 4 H 1.097967 2.177847 1.762741 0.000000 5 H 2.160807 1.099722 3.059444 2.514561 0.000000 6 H 2.177847 1.097967 2.514561 3.082264 1.762741 7 C 1.504188 2.540581 2.142810 2.140993 2.758120 8 C 2.521565 3.599292 3.227243 2.646954 3.518497 9 H 2.209212 2.874354 2.558075 3.095723 3.174981 10 H 3.511945 4.485441 4.140281 3.731096 4.335060 11 H 2.789976 3.907332 3.544708 2.459485 3.737377 12 C 2.540581 1.504188 2.758120 2.772198 2.142810 13 C 3.599292 2.521565 3.518497 3.982289 3.227243 14 H 2.874354 2.209212 3.174981 2.666614 2.558075 15 H 4.485441 3.511945 4.335060 4.699326 4.140281 16 H 3.907332 2.789976 3.737377 4.533646 3.544708 6 7 8 9 10 6 H 0.000000 7 C 2.772198 0.000000 8 C 3.982289 1.333516 0.000000 9 H 2.666614 1.091866 2.093179 0.000000 10 H 4.699326 2.118955 1.086846 2.436623 0.000000 11 H 4.533646 2.118140 1.088507 3.076374 1.849594 12 C 2.140993 3.877824 4.884190 4.274429 5.855199 13 C 2.646954 4.884190 6.019105 5.067304 6.941769 14 H 3.095723 4.274429 5.067304 4.887567 6.104227 15 H 3.731096 5.855199 6.941769 6.104227 7.906272 16 H 2.459485 4.988495 6.227584 4.932841 7.048859 11 12 13 14 15 11 H 0.000000 12 C 4.988495 0.000000 13 C 6.227584 1.333516 0.000000 14 H 4.932841 1.091866 2.093179 0.000000 15 H 7.048859 2.118955 1.086846 2.436623 0.000000 16 H 6.611027 2.118140 1.088507 3.076374 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706382 1.3349205 1.3145447 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886559263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611702777 A.U. after 13 cycles Convg = 0.2154D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.13D-11 9.68D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.69D-14 4.44D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054574 0.351923 0.363102 0.367798 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367798 3 H 0.363102 -0.043998 0.596268 -0.035492 0.006300 -0.004591 4 H 0.367798 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 0.363102 0.006300 -0.004591 0.596268 -0.035492 6 H -0.038447 0.367798 -0.004591 0.005352 -0.035492 0.597700 7 C 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 8 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 9 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 10 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 11 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 12 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936 13 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 14 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 15 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 16 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 7 8 9 10 11 12 1 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 2 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 3 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 4 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 5 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 6 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.001603 -0.002103 -0.000103 0.000191 2 C -0.032351 -0.056889 0.004904 -0.012410 3 H 0.001655 -0.000168 -0.000051 0.000066 4 H 0.000082 0.004040 0.000005 0.000020 5 H 0.000825 -0.001959 -0.000207 0.000154 6 H -0.006777 0.005400 0.000054 0.007090 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103700 2 C 0.103700 3 H -0.043759 4 H -0.041185 5 H -0.043759 6 H -0.041185 7 C 0.069931 8 C -0.106864 9 H -0.013611 10 H 0.013846 11 H 0.017942 12 C 0.069931 13 C -0.106864 14 H -0.013611 15 H 0.013846 16 H 0.017942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 2 C 0.018757 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056320 8 C -0.075077 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 C -0.075077 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= -0.0856 XZ= 1.1518 YZ= 0.1030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= -0.0856 XZ= 1.1518 YZ= 0.1030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2641 YYYY= -100.1720 ZZZZ= -84.2153 XXXY= -8.1862 XXXZ= 27.9370 YYYX= -0.5197 YYYZ= 0.9528 ZZZX= -0.2212 ZZZY= 2.0443 XXYY= -187.2627 XXZZ= -215.7667 YYZZ= -33.3409 XXYZ= -1.7384 YYXZ= 0.3435 ZZXY= -0.8870 N-N= 2.114886559263D+02 E-N=-9.649439790032D+02 KE= 2.322231003067D+02 Symmetry AG KE= 1.176805859853D+02 Symmetry AU KE= 1.145425143213D+02 Exact polarizability: 93.120 8.575 58.951 9.520 1.159 37.811 Approx polarizability: 117.151 19.633 87.973 15.906 4.357 53.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.7010 -11.7206 0.0009 0.0009 0.0011 1.7692 Low frequencies --- 72.7203 80.1406 120.0180 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 AU AU AG Frequencies -- 72.7203 80.1406 120.0137 Red. masses -- 2.7182 2.6708 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.13 0.01 0.18 0.05 0.06 0.09 0.10 2 6 -0.04 -0.01 0.13 0.01 0.18 0.05 -0.06 -0.09 -0.10 3 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 0.19 0.25 0.00 4 1 -0.04 -0.01 0.10 0.11 0.18 0.15 0.06 0.10 0.29 5 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 -0.19 -0.25 0.00 6 1 -0.04 -0.01 0.10 0.11 0.18 0.15 -0.06 -0.10 -0.29 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.04 0.13 8 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 0.13 -0.02 -0.10 9 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 -0.06 0.04 0.28 10 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 0.11 -0.07 -0.12 11 1 0.10 0.00 -0.45 0.19 -0.18 0.11 0.23 -0.02 -0.27 12 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.04 -0.13 13 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 -0.13 0.02 0.10 14 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 0.06 -0.04 -0.28 15 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 -0.11 0.07 0.12 16 1 0.10 0.00 -0.45 0.19 -0.18 0.11 -0.23 0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7678 348.8496 394.2900 Red. masses -- 1.7687 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.13 0.07 -0.08 0.01 -0.06 0.03 -0.08 2 6 -0.02 -0.04 0.13 -0.07 0.08 -0.01 0.06 -0.03 0.08 3 1 -0.10 0.05 0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 4 1 -0.03 -0.03 0.21 0.05 -0.09 -0.16 -0.23 0.04 -0.24 5 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 6 1 -0.03 -0.03 0.21 -0.05 0.09 0.16 0.23 -0.04 0.24 7 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 8 6 -0.01 0.04 -0.03 0.16 0.01 0.02 0.08 -0.05 0.04 9 1 0.17 -0.03 -0.41 0.29 -0.01 -0.29 -0.12 0.15 0.09 10 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 11 1 -0.17 0.05 0.27 0.11 0.01 0.28 0.38 -0.06 -0.01 12 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 13 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 14 1 0.17 -0.03 -0.41 -0.29 0.01 0.29 0.12 -0.15 -0.09 15 1 0.08 0.10 -0.27 -0.21 0.01 0.18 0.08 0.29 -0.15 16 1 -0.17 0.05 0.27 -0.11 -0.01 -0.28 -0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6820 625.6687 669.4063 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 -0.03 -0.01 0.04 -0.03 -0.03 0.05 2 6 0.10 0.06 0.00 0.03 0.01 -0.04 -0.03 -0.03 0.05 3 1 0.06 0.27 -0.05 0.09 -0.18 0.06 -0.18 0.13 0.04 4 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 5 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 -0.18 0.13 0.04 6 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 7 6 0.00 -0.13 0.01 -0.08 0.04 0.11 0.04 0.01 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.04 -0.13 0.10 -0.03 0.03 -0.23 -0.01 0.02 0.21 10 1 0.00 0.26 0.10 0.05 -0.09 -0.49 -0.13 -0.02 0.47 11 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 0.14 0.00 -0.28 12 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 -0.01 0.02 0.21 15 1 0.00 0.26 0.10 -0.05 0.09 0.49 -0.13 -0.02 0.47 16 1 -0.33 0.03 -0.18 0.06 0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.8005 938.1940 938.6550 Red. masses -- 1.2182 2.0454 1.3482 Frc consts -- 0.4455 1.0608 0.6998 IR Inten -- 4.0255 8.9054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 2 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 -0.01 0.03 -0.02 3 1 0.16 0.39 -0.26 0.16 -0.07 0.04 0.02 0.00 0.01 4 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 5 1 0.16 0.39 -0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 6 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 8 6 0.02 0.01 0.00 -0.11 0.03 0.02 0.01 0.01 -0.11 9 1 0.09 0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 -0.20 -0.08 0.46 11 1 0.10 0.01 0.05 0.32 0.01 -0.13 -0.02 0.02 0.46 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 13 6 0.02 0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 14 1 0.09 0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 0.20 0.08 -0.46 16 1 0.10 0.01 0.05 0.32 0.01 -0.13 0.02 -0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.1160 941.7872 1002.0346 Red. masses -- 1.4020 1.4225 1.8519 Frc consts -- 0.7301 0.7434 1.0956 IR Inten -- 64.7173 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 0.15 0.03 0.08 2 6 -0.04 0.02 -0.01 0.00 -0.10 0.04 -0.15 -0.03 -0.08 3 1 -0.06 0.02 0.00 0.04 -0.11 0.01 0.38 -0.30 0.11 4 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 0.03 0.02 -0.22 5 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 -0.38 0.30 -0.11 6 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 -0.03 -0.02 0.22 7 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 0.04 -0.06 8 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 9 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 -0.14 0.04 -0.21 10 1 0.21 0.09 -0.44 0.21 0.32 0.16 -0.14 -0.07 0.15 11 1 0.04 -0.02 -0.47 -0.38 -0.03 0.06 0.02 -0.02 -0.24 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.04 0.06 13 6 0.00 -0.01 0.12 -0.06 0.05 0.02 0.06 0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.03 0.07 0.14 -0.04 0.21 15 1 0.21 0.09 -0.44 -0.21 -0.32 -0.16 0.14 0.07 -0.15 16 1 0.04 -0.02 -0.47 0.38 0.03 -0.06 -0.02 0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7529 1035.9769 1042.7201 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5781 0.6878 0.8443 IR Inten -- 0.0000 19.7408 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 2 6 0.15 0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 3 1 -0.15 -0.16 0.24 0.11 -0.05 -0.01 0.03 -0.09 0.09 4 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 -0.05 -0.01 -0.06 5 1 0.15 0.16 -0.24 0.11 -0.05 -0.01 -0.03 0.09 -0.09 6 1 0.35 0.04 -0.11 -0.08 0.01 0.03 0.05 0.01 0.06 7 6 0.02 -0.01 -0.02 -0.02 0.02 0.05 0.02 0.01 -0.09 8 6 0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 9 1 0.03 -0.02 -0.22 0.05 0.00 -0.54 -0.20 0.02 0.55 10 1 0.03 0.10 0.25 -0.03 0.05 0.24 0.05 0.00 -0.18 11 1 -0.02 -0.02 -0.27 0.02 -0.02 -0.34 -0.10 0.00 0.27 12 6 -0.02 0.01 0.02 -0.02 0.02 0.05 -0.02 -0.01 0.09 13 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 14 1 -0.03 0.02 0.22 0.05 0.00 -0.54 0.20 -0.02 -0.55 15 1 -0.03 -0.10 -0.25 -0.03 0.05 0.24 -0.05 0.00 0.18 16 1 0.02 0.02 0.27 0.02 -0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9427 1203.2113 1250.9489 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5814 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.02 2 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.02 3 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 0.45 -0.11 -0.07 4 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 -0.42 0.10 -0.04 5 1 -0.30 0.06 0.04 0.07 0.14 -0.12 0.45 -0.11 -0.07 6 1 0.27 0.00 -0.13 0.24 -0.15 0.27 -0.42 0.10 -0.04 7 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 8 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 -0.04 0.03 -0.01 9 1 0.40 -0.07 -0.08 0.29 -0.12 0.07 0.07 -0.08 0.07 10 1 -0.13 -0.17 0.01 -0.18 -0.21 -0.04 -0.13 -0.14 0.01 11 1 0.29 0.04 -0.01 0.26 0.04 0.07 0.14 0.02 0.02 12 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 13 6 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 0.07 -0.08 0.07 15 1 -0.13 -0.17 0.01 0.18 0.21 0.04 -0.13 -0.14 0.01 16 1 0.29 0.04 -0.01 -0.26 -0.04 -0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.8395 1323.0259 1339.0630 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4705 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 2 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 3 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 0.18 0.03 -0.11 4 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 -0.22 -0.01 0.14 5 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 -0.18 -0.03 0.11 6 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 0.22 0.01 -0.14 7 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.01 0.02 0.03 0.00 0.01 0.07 0.00 9 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 -0.53 -0.08 -0.13 10 1 0.06 0.08 0.06 0.04 0.06 0.00 -0.03 -0.02 -0.01 11 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 0.25 0.06 0.07 12 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 0.07 0.26 0.02 0.10 0.53 0.08 0.13 15 1 0.06 0.08 0.06 -0.04 -0.06 0.00 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1356 1384.1085 1473.7068 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 2 6 0.03 0.02 -0.01 -0.12 0.03 0.02 -0.03 -0.01 0.01 3 1 -0.07 0.01 0.03 -0.41 0.00 0.14 0.01 -0.17 0.06 4 1 -0.21 0.05 0.02 -0.45 0.03 0.21 -0.09 0.02 0.19 5 1 -0.07 0.01 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.06 6 1 -0.21 0.05 0.02 0.45 -0.03 -0.21 0.09 -0.02 -0.19 7 6 0.01 0.06 0.01 0.01 0.02 0.02 -0.07 -0.01 -0.02 8 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 9 1 0.55 0.07 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 10 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.04 0.22 0.41 0.05 11 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 0.39 -0.02 0.11 12 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 0.15 0.00 -0.02 -0.01 -0.17 0.01 -0.06 15 1 -0.03 -0.06 -0.02 0.07 0.11 0.04 -0.22 -0.41 -0.05 16 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 -0.39 0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2190 1508.5682 1523.2182 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 2 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 3 1 -0.01 0.11 -0.04 0.02 -0.46 0.13 0.00 0.47 -0.13 4 1 0.08 -0.02 -0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 5 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 6 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 7 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 10 1 -0.23 -0.43 -0.05 -0.06 -0.13 -0.02 0.04 0.08 0.01 11 1 -0.41 0.02 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 15 1 -0.23 -0.43 -0.05 0.06 0.13 0.02 0.04 0.08 0.01 16 1 -0.41 0.02 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1730.9546 1734.2472 3021.6898 Red. masses -- 4.4551 4.5027 1.0619 Frc consts -- 7.8647 7.9789 5.7125 IR Inten -- 0.0000 18.1431 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 2 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 3 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 0.18 0.21 0.57 4 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 5 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.21 -0.57 6 1 0.11 -0.01 0.02 0.13 -0.02 0.02 0.04 0.32 0.00 7 6 -0.26 -0.11 -0.07 0.27 0.11 0.07 0.00 0.00 0.00 8 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 9 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 -0.02 0.00 10 1 0.02 -0.32 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 11 1 -0.31 0.17 -0.09 0.30 -0.17 0.08 0.00 0.01 0.00 12 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 0.02 0.00 15 1 -0.02 0.32 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 16 1 0.31 -0.17 0.09 0.30 -0.17 0.08 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3258 3060.2958 3080.3206 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0598 6.1635 IR Inten -- 53.6397 0.0000 35.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 2 6 -0.01 0.02 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 3 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 4 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -0.03 5 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 6 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9244 3136.9827 3155.4748 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0520 14.7169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 4 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 5 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 6 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 9 1 -0.01 0.67 -0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 10 1 0.14 -0.08 0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 -0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.7337 3233.8933 3233.9202 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 9 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 11 1 -0.01 -0.55 0.01 -0.02 -0.42 0.01 -0.02 -0.43 0.01 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 0.09 -0.47 0.26 -0.13 0.47 -0.26 0.13 16 1 0.01 0.55 -0.01 0.02 0.42 -0.01 -0.02 -0.43 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.920121351.946611372.90217 X 0.99999 -0.00038 0.00540 Y 0.00007 0.99829 0.05842 Z -0.00541 -0.05842 0.99828 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374110.1 (Joules/Mol) 89.41446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.63 115.30 172.67 316.20 501.92 (Kelvin) 567.29 664.26 900.20 963.13 1133.47 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.45 2495.19 4347.53 4361.40 4403.08 4431.89 4511.89 4513.41 4540.02 4540.39 4652.85 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.045 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.995857D-51 -51.001803 -117.435991 Total V=0 0.346238D+15 14.539375 33.478148 Vib (Bot) 0.209772D-63 -63.678251 -146.624593 Vib (Bot) 1 0.283505D+01 0.452560 1.042058 Vib (Bot) 2 0.256972D+01 0.409886 0.943798 Vib (Bot) 3 0.170278D+01 0.231158 0.532262 Vib (Bot) 4 0.900145D+00 -0.045687 -0.105199 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636248 Vib (Bot) 6 0.453925D+00 -0.343016 -0.789823 Vib (Bot) 7 0.367897D+00 -0.434274 -0.999953 Vib (V=0) 0.729334D+02 1.862927 4.289547 Vib (V=0) 1 0.337880D+01 0.528762 1.217520 Vib (V=0) 2 0.311791D+01 0.493864 1.137164 Vib (V=0) 3 0.227467D+01 0.356919 0.821835 Vib (V=0) 4 0.152969D+01 0.184603 0.425065 Vib (V=0) 5 0.122810D+01 0.089234 0.205469 Vib (V=0) 6 0.117531D+01 0.070154 0.161535 Vib (V=0) 7 0.112076D+01 0.049514 0.114011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162424D+06 5.210651 11.997968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015070 -0.000015390 0.000036233 2 6 -0.000015070 0.000015390 -0.000036233 3 1 0.000008444 -0.000003569 -0.000002737 4 1 -0.000001449 0.000004136 -0.000008850 5 1 -0.000008444 0.000003569 0.000002737 6 1 0.000001449 -0.000004136 0.000008850 7 6 -0.000020506 -0.000006207 -0.000027107 8 6 0.000014002 0.000014193 -0.000005811 9 1 0.000008418 0.000002396 0.000016287 10 1 -0.000009563 -0.000006661 0.000009356 11 1 -0.000002791 -0.000005190 0.000005249 12 6 0.000020506 0.000006207 0.000027107 13 6 -0.000014002 -0.000014193 0.000005811 14 1 -0.000008418 -0.000002396 -0.000016287 15 1 0.000009563 0.000006661 -0.000009356 16 1 0.000002791 0.000005190 -0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036233 RMS 0.000013258 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58331 0.58568 0.69747 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.81 degrees. ClnCor: largest displacement from symmetrization is 1.45D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05709 0.00002 0.00000 0.00004 0.00003 -1.05706 Y1 -0.33724 -0.00002 0.00000 0.00003 0.00003 -0.33721 Z1 0.95319 0.00004 0.00000 0.00008 0.00007 0.95326 X2 1.05709 -0.00002 0.00000 -0.00004 -0.00003 1.05706 Y2 0.33724 0.00002 0.00000 -0.00003 -0.00003 0.33721 Z2 -0.95319 -0.00004 0.00000 -0.00008 -0.00007 -0.95326 X3 -0.46028 0.00001 0.00000 0.00017 0.00014 -0.46014 Y3 0.30433 0.00000 0.00000 0.00009 0.00010 0.30442 Z3 2.83760 0.00000 0.00000 0.00000 -0.00001 2.83760 X4 -1.26266 0.00000 0.00000 -0.00002 -0.00004 -1.26270 Y4 -2.39891 0.00000 0.00000 0.00005 0.00005 -2.39885 Z4 1.06420 -0.00001 0.00000 0.00002 0.00000 1.06421 X5 0.46028 -0.00001 0.00000 -0.00017 -0.00014 0.46014 Y5 -0.30433 0.00000 0.00000 -0.00009 -0.00010 -0.30442 Z5 -2.83760 0.00000 0.00000 0.00000 0.00001 -2.83760 X6 1.26266 0.00000 0.00000 0.00002 0.00004 1.26270 Y6 2.39891 0.00000 0.00000 -0.00005 -0.00005 2.39885 Z6 -1.06420 0.00001 0.00000 -0.00002 0.00000 -1.06421 X7 -3.55481 -0.00002 0.00000 0.00003 0.00004 -3.55477 Y7 0.84196 -0.00001 0.00000 0.00007 0.00008 0.84204 Z7 0.28185 -0.00003 0.00000 -0.00010 -0.00013 0.28171 X8 -5.66554 0.00001 0.00000 0.00008 0.00009 -5.66545 Y8 -0.42559 0.00001 0.00000 0.00003 0.00005 -0.42554 Z8 -0.25522 -0.00001 0.00000 -0.00014 -0.00019 -0.25541 X9 -3.58388 0.00001 0.00000 0.00014 0.00014 -3.58373 Y9 2.90416 0.00000 0.00000 0.00009 0.00010 2.90425 Z9 0.21993 0.00002 0.00000 0.00027 0.00023 0.22017 X10 -7.41417 -0.00001 0.00000 -0.00012 -0.00011 -7.41429 Y10 0.53607 -0.00001 0.00000 -0.00020 -0.00018 0.53590 Z10 -0.74076 0.00001 0.00000 0.00011 0.00004 -0.74072 X11 -5.72825 0.00000 0.00000 0.00018 0.00017 -5.72807 Y11 -2.48134 -0.00001 0.00000 0.00001 0.00003 -2.48130 Z11 -0.22163 0.00001 0.00000 0.00004 -0.00002 -0.22165 X12 3.55481 0.00002 0.00000 -0.00003 -0.00004 3.55477 Y12 -0.84196 0.00001 0.00000 -0.00007 -0.00008 -0.84204 Z12 -0.28185 0.00003 0.00000 0.00010 0.00013 -0.28171 X13 5.66554 -0.00001 0.00000 -0.00008 -0.00009 5.66545 Y13 0.42559 -0.00001 0.00000 -0.00003 -0.00005 0.42554 Z13 0.25522 0.00001 0.00000 0.00014 0.00019 0.25541 X14 3.58388 -0.00001 0.00000 -0.00014 -0.00014 3.58373 Y14 -2.90416 0.00000 0.00000 -0.00009 -0.00010 -2.90425 Z14 -0.21993 -0.00002 0.00000 -0.00027 -0.00023 -0.22017 X15 7.41417 0.00001 0.00000 0.00012 0.00011 7.41429 Y15 -0.53607 0.00001 0.00000 0.00020 0.00018 -0.53590 Z15 0.74076 -0.00001 0.00000 -0.00011 -0.00004 0.74072 X16 5.72825 0.00000 0.00000 -0.00018 -0.00017 5.72807 Y16 2.48134 0.00001 0.00000 -0.00001 -0.00003 2.48130 Z16 0.22163 -0.00001 0.00000 -0.00004 0.00002 0.22165 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.516710D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-145|Freq|RB3LYP|6-31G(d)|C6H10|YC5410|05-Feb-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||anti2 frequency analysis||0,1|C, -0.559387,-0.178462,0.504406|C,0.559387,0.178462,-0.504406|H,-0.243572 ,0.161042,1.501595|H,-0.668172,-1.269446,0.563152|H,0.243572,-0.161042 ,-1.501595|H,0.668172,1.269446,-0.563152|C,-1.881123,0.445547,0.149146 |C,-2.998074,-0.225211,-0.135055|H,-1.896507,1.536813,0.116384|H,-3.92 3411,0.283678,-0.391992|H,-3.031257,-1.313067,-0.117284|C,1.881123,-0. 445547,-0.149146|C,2.998074,0.225211,0.135055|H,1.896507,-1.536813,-0. 116384|H,3.923411,-0.283678,0.391992|H,3.031257,1.313067,0.117284||Ver sion=EM64W-G09RevC.01|State=1-AG|HF=-234.6117028|RMSD=2.154e-009|RMSF= 1.326e-005|ZeroPoint=0.142491|Thermal=0.149847|Dipole=0.,0.,0.|DipoleD eriv=0.0174786,0.0075998,-0.01498,0.065944,0.1220066,0.0180946,-0.0737 106,0.0239102,0.1716162,0.0174786,0.0075998,-0.0149799,0.0659438,0.122 0065,0.0180945,-0.0737107,0.0239102,0.1716162,-0.0419529,-0.0187142,-0 .0647176,0.0203784,0.0367741,-0.0545724,-0.0435785,-0.0389951,-0.12609 84,-0.0008264,-0.0196029,0.0150798,0.003946,-0.1535553,0.0377411,0.011 9747,0.0009953,0.0308275,-0.0419529,-0.0187142,-0.0647176,0.0203784,0. 0367741,-0.0545724,-0.0435784,-0.038995,-0.1260984,-0.0008265,-0.01960 3,0.0150798,0.0039461,-0.1535552,0.0377411,0.0119747,0.0009953,0.03082 75,0.2089665,0.0207873,0.0979656,-0.1473135,0.1397881,-0.0020607,0.199 415,-0.0041721,-0.138963,-0.1427759,-0.0568949,0.0688014,-0.0193289,0. 1028398,-0.0332385,0.0470934,-0.0222163,-0.2806561,0.0040864,-0.012268 1,-0.0238291,0.0237376,-0.1413545,0.0073915,-0.044072,0.0124765,0.0964 362,-0.0926331,0.04615,-0.0547172,0.0671492,0.0075909,0.0227774,-0.079 0801,0.0141537,0.1265799,0.0476568,0.0329431,-0.0236029,-0.0145128,-0. 1140896,0.0038671,-0.0180419,0.0138477,0.1202577,0.2089668,0.0207874,0 .0979656,-0.1473134,0.1397882,-0.0020607,0.199415,-0.0041721,-0.138963 ,-0.1427758,-0.0568948,0.0688015,-0.0193288,0.1028399,-0.0332385,0.047 0935,-0.0222162,-0.2806561,0.0040863,-0.0122681,-0.0238291,0.0237375,- 0.1413546,0.0073915,-0.044072,0.0124765,0.0964362,-0.0926332,0.0461499 ,-0.0547173,0.0671492,0.0075909,0.0227774,-0.0790802,0.0141537,0.12657 99,0.0476567,0.032943,-0.0236029,-0.0145129,-0.1140897,0.0038671,-0.01 80419,0.0138477,0.1202577|Polar=93.1202039,8.5746312,58.9507804,9.5201 892,1.1586192,37.8112941|PG=CI [X(C6H10)]|NImag=0||0.46060977,0.008391 86,0.58799216,0.05043152,0.02379132,0.50879263,-0.10862311,-0.01417535 ,0.04261981,0.46060977,-0.01417535,-0.08891401,0.01610841,0.00839186,0 .58799216,0.04261981,0.01610841,-0.11509768,0.05043152,0.02379132,0.50 879263,-0.06524359,-0.02306193,-0.06952209,0.00457431,0.00780047,0.024 15647,0.07799495,-0.02081835,-0.07891739,-0.07172300,0.00085919,0.0025 5659,0.00844338,0.02476075,0.07870091,-0.06635871,-0.07307626,-0.25151 177,-0.00321067,-0.00745332,-0.02299952,0.07126795,0.07894978,0.276841 71,-0.05192331,-0.02734189,-0.00012884,-0.00388335,-0.02437290,0.00081 543,-0.00124316,-0.00937380,0.00077294,0.05989707,-0.02501083,-0.30121 563,0.00960744,-0.00157468,-0.00723049,0.00081106,-0.00092385,-0.01003 287,0.00001499,0.02737019,0.32865146,-0.00065612,0.00894830,-0.0515776 5,0.00355084,0.02323011,-0.00174657,-0.00258688,-0.02997310,0.00239167 ,-0.00206001,-0.01251456,0.05168473,0.00457431,0.00780047,0.02415647,- 0.06524359,-0.02306193,-0.06952209,-0.00365383,-0.00117956,0.00379308, 0.00091122,0.00011704,-0.00102127,0.07799495,0.00085919,0.00255659,0.0 0844338,-0.02081835,-0.07891739,-0.07172300,-0.00117956,0.00081251,0.0 0148516,0.00075042,0.00064713,0.00014114,0.02476075,0.07870091,-0.0032 1067,-0.00745332,-0.02299952,-0.06635871,-0.07307626,-0.25151177,0.003 79308,0.00148516,-0.00208379,-0.00043634,0.00031494,0.00086288,0.07126 795,0.07894978,0.27684171,-0.00388335,-0.02437290,0.00081543,-0.051923 31,-0.02734189,-0.00012884,0.00091122,0.00075042,-0.00043634,-0.003352 08,-0.00067089,0.00368334,-0.00124316,-0.00937380,0.00077294,0.0598970 7,-0.00157468,-0.00723049,0.00081106,-0.02501083,-0.30121563,0.0096074 4,0.00011704,0.00064713,0.00031494,-0.00067089,0.00106557,0.00116878,- 0.00092385,-0.01003287,0.00001499,0.02737019,0.32865146,0.00355084,0.0 2323011,-0.00174657,-0.00065612,0.00894830,-0.05157765,-0.00102127,0.0 0014114,0.00086288,0.00368334,0.00116878,-0.00242999,-0.00258688,-0.02 997310,0.00239167,-0.00206001,-0.01251456,0.05168473,-0.17755898,0.053 07159,-0.03264635,-0.03258727,0.00761714,-0.00058700,-0.01313511,0.003 57548,-0.00425673,0.00184302,-0.00065771,0.00058115,0.00218103,0.00027 272,-0.00204877,0.00152914,0.00084188,-0.00111098,0.72073832,0.0483907 1,-0.11896793,0.01429403,-0.00629269,0.00600486,-0.00491902,-0.0112123 4,0.00591180,-0.00247182,0.03178840,-0.01585778,0.00864914,0.00055285, -0.00004376,0.00021214,-0.00159168,0.00018588,0.00015558,0.14161860,0. 68398055,-0.03123762,0.01501475,-0.08308274,0.01734632,-0.01153353,0.0 0781660,-0.02787478,0.01394998,-0.00492692,-0.00108219,0.00021993,-0.0 0064739,0.00079957,-0.00032924,0.00063529,-0.00027749,-0.00001033,0.00 042044,0.14482895,0.02425966,0.18961236,-0.02967542,-0.01295387,-0.009 11367,0.00018417,0.00184854,-0.00343065,-0.00201897,0.00123418,-0.0000 6351,0.00148536,-0.00169231,0.00071055,-0.00001301,0.00015843,0.000642 61,-0.00026214,-0.00028676,0.00015585,-0.42675214,-0.19563187,-0.09585 953,0.76987170,0.00944186,0.01195943,0.00221064,0.00294160,-0.00144962 ,0.00088170,0.00340774,-0.00054021,0.00162885,0.00117854,0.00141480,0. 00034203,-0.00041531,0.00001192,0.00016436,0.00025242,0.00039614,-0.00 007976,-0.19347042,-0.23317102,-0.04745250,0.09419823,0.69597121,-0.01 053828,-0.00359025,0.00383368,0.00084776,0.00093404,-0.00167839,-0.000 62982,0.00015336,-0.00011278,0.00055515,-0.00054717,-0.00036328,-0.000 46272,0.00004180,0.00074296,-0.00011583,-0.00013187,0.00002147,-0.0962 1917,-0.04801687,-0.07165269,0.17479874,0.01145398,0.14997490,0.001035 79,0.02788772,-0.00039927,0.00198909,0.00075373,-0.00064407,0.00085302 ,-0.00075996,-0.00026250,-0.00476385,0.00226077,-0.00151169,-0.0000686 6,-0.00002148,0.00013651,-0.00049058,-0.00069303,0.00026278,-0.0567028 4,0.00756904,-0.00437211,0.00276209,-0.02987410,-0.00006043,0.05783015 ,-0.00148926,-0.01186795,0.00018178,-0.00064326,0.00003320,0.00031163, 0.00032863,0.00044577,0.00036210,0.00233722,0.00014700,0.00084817,0.00 006175,-0.00005893,-0.00006049,0.00072382,0.00044263,-0.00038026,0.003 87156,-0.32341138,0.00784269,0.00160399,-0.01504501,0.00088917,-0.0041 0211,0.34738062,-0.00021254,0.00834965,0.00200584,-0.00048359,-0.00013 160,0.00023885,0.00094525,-0.00037399,0.00041352,-0.00188985,0.0008493 6,0.00125550,0.00006454,-0.00009442,-0.00011430,0.00000640,-0.00007651 ,0.00017098,-0.00419424,0.00901004,-0.04213915,-0.00096960,-0.00769868 ,0.00556840,0.00862876,-0.00919693,0.02867342,0.00003146,-0.00382685,- 0.00373564,0.00013560,0.00012166,-0.00039062,-0.00150044,0.00034251,-0 .00023757,0.00035653,-0.00006382,0.00017960,-0.00000252,0.00001137,0.0 0012021,-0.00006729,-0.00004185,0.00002169,-0.01955819,0.01540269,-0.0 0613254,-0.25759934,0.11353654,-0.06208557,0.00053381,-0.00018698,0.00 222835,0.27422471,-0.00153683,-0.00168769,0.00001698,-0.00030258,0.000 49108,-0.00019820,-0.00019536,0.00034793,-0.00018489,-0.00023974,0.000 49882,-0.00011303,-0.00000530,-0.00003446,0.00005276,0.00006146,-0.000 00475,-0.00004289,-0.01694615,0.01105222,-0.00460715,0.11762935,-0.125 05557,0.03324297,0.00018742,0.00138153,-0.00014873,-0.12313916,0.12302 479,-0.00313069,-0.00052061,0.01330057,-0.00224081,0.00104288,-0.00119 169,0.00224979,-0.00064659,0.00019555,0.00015138,-0.00002445,-0.000137 03,0.00002194,0.00007413,-0.00018749,-0.00001495,-0.00009761,0.0000078 9,-0.00585562,0.00370532,0.00106262,-0.06201584,0.03221753,-0.05058547 ,0.00221886,-0.00024370,-0.00714864,0.06933720,-0.03490742,0.04250710, 0.00128299,-0.00185531,0.00266217,-0.00034816,0.00009537,-0.00008720,0 .00038957,0.00018250,0.00012343,-0.00012408,0.00088484,-0.00013816,-0. 00002480,0.00000559,0.00001808,0.00008750,0.00014102,-0.00006070,0.003 14729,-0.02828792,0.00008143,-0.05755211,-0.00206218,-0.00605714,-0.00 299681,-0.00257599,-0.00404736,0.00352887,0.02462564,-0.00014539,0.052 71933,0.00188627,0.00095312,0.00026471,-0.00006765,0.00026029,-0.00008 286,-0.00000367,0.00023272,0.00001250,-0.00105879,0.00084816,-0.000297 74,-0.00003190,-0.00003966,0.00004919,0.00018720,0.00004392,-0.0000819 3,0.00071579,-0.01506867,0.00079387,-0.00556058,-0.33508452,0.00571837 ,-0.00273848,0.00004924,-0.00041052,-0.00208490,-0.00993271,-0.0002382 5,0.00882745,0.35773283,0.00240673,-0.00090635,-0.00772099,0.00086605, -0.00020754,0.00061881,-0.00127287,-0.00006811,-0.00017215,-0.00008074 ,0.00027179,0.00017761,0.00007185,-0.00003026,0.00002513,0.00010159,0. 00014420,-0.00009127,-0.00072129,-0.00689565,0.00518340,-0.00577601,0. 00687966,-0.03633947,-0.00398228,-0.00039432,0.01114019,0.00052233,0.0 0676205,0.00173415,0.00761508,-0.00577773,0.02565471,-0.03258727,0.007 61714,-0.00058700,-0.17755898,0.05307159,-0.03264635,0.00218103,0.0002 7272,-0.00204877,0.00152914,0.00084188,-0.00111098,-0.01313511,0.00357 548,-0.00425673,0.00184302,-0.00065771,0.00058115,-0.00284452,-0.00114 511,0.00247947,-0.00008680,0.00056544,-0.00006560,-0.00009938,0.000188 29,-0.00006719,-0.00004029,-0.00008328,-0.00030774,-0.00007329,-0.0000 3583,0.00019112,0.72073832,-0.00629269,0.00600486,-0.00491902,0.048390 71,-0.11896793,0.01429403,0.00055285,-0.00004376,0.00021214,-0.0015916 8,0.00018588,0.00015558,-0.01121234,0.00591180,-0.00247182,0.03178840, -0.01585778,0.00864914,-0.00114511,-0.00177336,0.00258949,-0.00083973, 0.00086961,-0.00022275,-0.00015417,0.00044782,-0.00008970,-0.00013179, -0.00013251,-0.00053626,-0.00003499,-0.00002633,0.00027668,0.14161860, 0.68398055,0.01734632,-0.01153353,0.00781660,-0.03123762,0.01501475,-0 .08308274,0.00079957,-0.00032924,0.00063529,-0.00027749,-0.00001033,0. 00042044,-0.02787478,0.01394998,-0.00492692,-0.00108219,0.00021993,-0. 00064739,0.00247947,0.00258949,-0.00321947,0.00110932,-0.00075209,0.00 062473,-0.00005496,-0.00021344,-0.00001844,0.00019378,0.00016000,0.000 62363,0.00005240,0.00006790,-0.00029228,0.14482895,0.02425966,0.189612 36,0.00018417,0.00184854,-0.00343065,-0.02967542,-0.01295387,-0.009113 67,-0.00001301,0.00015843,0.00064261,-0.00026214,-0.00028676,0.0001558 5,-0.00201897,0.00123418,-0.00006351,0.00148536,-0.00169231,0.00071055 ,-0.00008680,-0.00083973,0.00110932,-0.00030088,0.00028335,-0.00002134 ,0.00000766,0.00006783,-0.00003448,-0.00004224,-0.00004527,-0.00020905 ,-0.00000791,-0.00001351,0.00007659,-0.42675214,-0.19563187,-0.0958595 3,0.76987170,0.00294160,-0.00144962,0.00088170,0.00944186,0.01195943,0 .00221064,-0.00041531,0.00001192,0.00016436,0.00025242,0.00039614,-0.0 0007976,0.00340774,-0.00054021,0.00162885,0.00117854,0.00141480,0.0003 4203,0.00056544,0.00086961,-0.00075209,0.00028335,-0.00027148,0.000072 65,-0.00006726,-0.00005589,0.00002612,0.00006392,0.00004212,0.00016469 ,0.00001964,0.00000809,-0.00005919,-0.19347042,-0.23317102,-0.04745250 ,0.09419823,0.69597121,0.00084776,0.00093404,-0.00167839,-0.01053828,- 0.00359025,0.00383368,-0.00046272,0.00004180,0.00074296,-0.00011583,-0 .00013187,0.00002147,-0.00062982,0.00015336,-0.00011278,0.00055515,-0. 00054717,-0.00036328,-0.00006560,-0.00022275,0.00062473,-0.00002134,0. 00007265,0.00007652,0.00001965,0.00000839,-0.00002159,0.00004080,-0.00 000873,-0.00012116,-0.00000619,0.00000291,0.00003218,-0.09621917,-0.04 801687,-0.07165269,0.17479874,0.01145398,0.14997490,0.00198909,0.00075 373,-0.00064407,0.00103579,0.02788772,-0.00039927,-0.00006866,-0.00002 148,0.00013651,-0.00049058,-0.00069303,0.00026278,0.00085302,-0.000759 96,-0.00026250,-0.00476385,0.00226077,-0.00151169,-0.00009938,-0.00015 417,-0.00005496,0.00000766,-0.00006726,0.00001965,0.00013328,-0.000220 77,0.00005570,0.00001403,-0.00000499,-0.00000854,-0.00003680,-0.000022 34,-0.00002640,-0.05670284,0.00756904,-0.00437211,0.00276209,-0.029874 10,-0.00006043,0.05783015,-0.00064326,0.00003320,0.00031163,-0.0014892 6,-0.01186795,0.00018178,0.00006175,-0.00005893,-0.00006049,0.00072382 ,0.00044263,-0.00038026,0.00032863,0.00044577,0.00036210,0.00233722,0. 00014700,0.00084817,0.00018829,0.00044782,-0.00021344,0.00006783,-0.00 005589,0.00000839,-0.00022077,0.00007512,0.00000126,0.00000636,0.00001 796,0.00005328,0.00002892,0.00001826,-0.00000934,0.00387156,-0.3234113 8,0.00784269,0.00160399,-0.01504501,0.00088917,-0.00410211,0.34738062, -0.00048359,-0.00013160,0.00023885,-0.00021254,0.00834965,0.00200584,0 .00006454,-0.00009442,-0.00011430,0.00000640,-0.00007651,0.00017098,0. 00094525,-0.00037399,0.00041352,-0.00188985,0.00084936,0.00125550,-0.0 0006719,-0.00008970,-0.00001844,-0.00003448,0.00002612,-0.00002159,0.0 0005570,0.00000126,-0.00002782,-0.00002509,-0.00000497,-0.00000289,-0. 00000508,-0.00001038,0.00000612,-0.00419424,0.00901004,-0.04213915,-0. 00096960,-0.00769868,0.00556840,0.00862876,-0.00919693,0.02867342,0.00 013560,0.00012166,-0.00039062,0.00003146,-0.00382685,-0.00373564,-0.00 000252,0.00001137,0.00012021,-0.00006729,-0.00004185,0.00002169,-0.001 50044,0.00034251,-0.00023757,0.00035653,-0.00006382,0.00017960,-0.0000 4029,-0.00013179,0.00019378,-0.00004224,0.00006392,0.00004080,0.000014 03,0.00000636,-0.00002509,-0.00001755,-0.00000365,-0.00003897,0.000002 85,-0.00000606,0.00000204,-0.01955819,0.01540269,-0.00613254,-0.257599 34,0.11353654,-0.06208557,0.00053381,-0.00018698,0.00222835,0.27422471 ,-0.00030258,0.00049108,-0.00019820,-0.00153683,-0.00168769,0.00001698 ,-0.00000530,-0.00003446,0.00005276,0.00006146,-0.00000475,-0.00004289 ,-0.00019536,0.00034793,-0.00018489,-0.00023974,0.00049882,-0.00011303 ,-0.00008328,-0.00013251,0.00016000,-0.00004527,0.00004212,-0.00000873 ,-0.00000499,0.00001796,-0.00000497,-0.00000365,-0.00000914,-0.0000307 0,-0.00000156,0.00000039,0.00001193,-0.01694615,0.01105222,-0.00460715 ,0.11762935,-0.12505557,0.03324297,0.00018742,0.00138153,-0.00014873,- 0.12313916,0.12302479,-0.00224081,0.00104288,-0.00119169,-0.00313069,- 0.00052061,0.01330057,0.00002194,0.00007413,-0.00018749,-0.00001495,-0 .00009761,0.00000789,0.00224979,-0.00064659,0.00019555,0.00015138,-0.0 0002445,-0.00013703,-0.00030774,-0.00053626,0.00062363,-0.00020905,0.0 0016469,-0.00012116,-0.00000854,0.00005328,-0.00000289,-0.00003897,-0. 00003070,-0.00012302,-0.00001158,-0.00001222,0.00006588,-0.00585562,0. 00370532,0.00106262,-0.06201584,0.03221753,-0.05058547,0.00221886,-0.0 0024370,-0.00714864,0.06933720,-0.03490742,0.04250710,-0.00034816,0.00 009537,-0.00008720,0.00128299,-0.00185531,0.00266217,-0.00002480,0.000 00559,0.00001808,0.00008750,0.00014102,-0.00006070,0.00038957,0.000182 50,0.00012343,-0.00012408,0.00088484,-0.00013816,-0.00007329,-0.000034 99,0.00005240,-0.00000791,0.00001964,-0.00000619,-0.00003680,0.0000289 2,-0.00000508,0.00000285,-0.00000156,-0.00001158,0.00000557,0.00000699 ,0.00000621,0.00314729,-0.02828792,0.00008143,-0.05755211,-0.00206218, -0.00605714,-0.00299681,-0.00257599,-0.00404736,0.00352887,0.02462564, -0.00014539,0.05271933,-0.00006765,0.00026029,-0.00008286,0.00188627,0 .00095312,0.00026471,-0.00003190,-0.00003966,0.00004919,0.00018720,0.0 0004392,-0.00008193,-0.00000367,0.00023272,0.00001250,-0.00105879,0.00 084816,-0.00029774,-0.00003583,-0.00002633,0.00006790,-0.00001351,0.00 000809,0.00000291,-0.00002234,0.00001826,-0.00001038,-0.00000606,0.000 00039,-0.00001222,0.00000699,0.00000487,0.00000217,0.00071579,-0.01506 867,0.00079387,-0.00556058,-0.33508452,0.00571837,-0.00273848,0.000049 24,-0.00041052,-0.00208490,-0.00993271,-0.00023825,0.00882745,0.357732 83,0.00086605,-0.00020754,0.00061881,0.00240673,-0.00090635,-0.0077209 9,0.00007185,-0.00003026,0.00002513,0.00010159,0.00014420,-0.00009127, -0.00127287,-0.00006811,-0.00017215,-0.00008074,0.00027179,0.00017761, 0.00019112,0.00027668,-0.00029228,0.00007659,-0.00005919,0.00003218,-0 .00002640,-0.00000934,0.00000612,0.00000204,0.00001193,0.00006588,0.00 000621,0.00000217,-0.00002202,-0.00072129,-0.00689565,0.00518340,-0.00 577601,0.00687966,-0.03633947,-0.00398228,-0.00039432,0.01114019,0.000 52233,0.00676205,0.00173415,0.00761508,-0.00577773,0.02565471||-0.0000 1507,0.00001539,-0.00003623,0.00001507,-0.00001539,0.00003623,-0.00000 844,0.00000357,0.00000274,0.00000145,-0.00000414,0.00000885,0.00000844 ,-0.00000357,-0.00000274,-0.00000145,0.00000414,-0.00000885,0.00002051 ,0.00000621,0.00002711,-0.00001400,-0.00001419,0.00000581,-0.00000842, -0.00000240,-0.00001629,0.00000956,0.00000666,-0.00000936,0.00000279,0 .00000519,-0.00000525,-0.00002051,-0.00000621,-0.00002711,0.00001400,0 .00001419,-0.00000581,0.00000842,0.00000240,0.00001629,-0.00000956,-0. 00000666,0.00000936,-0.00000279,-0.00000519,0.00000525|||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:14:37 2013.