Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{freq gauche 4 linkag e}.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39815 2.76628 -0.36322 C 0.58506 1.44761 -0.43685 H 0.23584 3.2679 0.58922 H 0.40471 3.39753 -1.24798 C 0.58506 0.51025 0.74063 H 0.74984 0.99425 -1.41512 C -0.58506 -0.51025 0.74063 H 1.52915 -0.05293 0.7616 H 0.53884 1.09365 1.66892 H -0.53884 -1.09365 1.66892 H -1.52915 0.05293 0.7616 C -0.58506 -1.44761 -0.43685 C -0.39815 -2.76628 -0.36322 H -0.74984 -0.99425 -1.41512 H -0.23584 -3.2679 0.58922 H -0.40471 -3.39753 -1.24798 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 0.398155 2.766276 -0.363216 2 6 0 0.585061 1.447613 -0.436850 3 1 0 0.235841 3.267900 0.589224 4 1 0 0.404709 3.397531 -1.247981 5 6 0 0.585061 0.510251 0.740626 6 1 0 0.749836 0.994249 -1.415119 7 6 0 -0.585061 -0.510251 0.740626 8 1 0 1.529147 -0.052935 0.761599 9 1 0 0.538838 1.093645 1.668920 10 1 0 -0.538838 -1.093645 1.668920 11 1 0 -1.529147 0.052935 0.761599 12 6 0 -0.585061 -1.447613 -0.436850 13 6 0 -0.398155 -2.766276 -0.363216 14 1 0 -0.749836 -0.994249 -1.415119 15 1 0 -0.235841 -3.267900 0.589224 16 1 0 -0.404709 -3.397531 -1.247981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333877 0.000000 3 H 1.088629 2.118543 0.000000 4 H 1.086893 2.119585 1.849498 0.000000 5 C 2.518541 1.505024 2.783793 3.510480 0.000000 6 H 2.090517 1.090734 3.074260 2.433683 2.215545 7 C 3.594553 2.566879 3.869267 4.494993 1.552614 8 H 3.239182 2.139912 3.567954 4.148312 1.099507 9 H 2.635727 2.135813 2.446412 3.719434 1.097367 10 H 4.461673 3.486461 4.559490 5.437762 2.167340 11 H 3.513107 2.802014 3.671634 4.354829 2.163204 12 C 4.327701 3.122743 4.895179 5.011288 2.566879 13 C 5.589565 4.327701 6.141691 6.278529 3.594553 14 H 4.070127 2.949856 4.811950 4.544078 2.948340 15 H 6.141691 4.895179 6.552798 6.943602 3.869267 16 H 6.278529 5.011288 6.943602 6.843101 4.494993 6 7 8 9 10 6 H 0.000000 7 C 2.948340 0.000000 8 H 2.538114 2.163204 0.000000 9 H 3.092846 2.167340 1.765952 0.000000 10 H 3.940974 1.097367 2.486537 2.438366 0.000000 11 H 3.289063 1.099507 3.060125 2.486537 1.765952 12 C 2.949856 1.505024 2.802014 3.486461 2.135813 13 C 4.070127 2.518541 3.513107 4.461673 2.635727 14 H 2.490610 2.215545 3.289063 3.940974 3.092846 15 H 4.811950 2.783793 3.671634 4.559490 2.446412 16 H 4.544078 3.510480 4.354829 5.437762 3.719434 11 12 13 14 15 11 H 0.000000 12 C 2.139912 0.000000 13 C 3.239182 1.333877 0.000000 14 H 2.538114 1.090734 2.090517 0.000000 15 H 3.567954 2.118543 1.088629 3.074260 0.000000 16 H 4.148312 2.119585 1.086893 2.433683 1.849498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398155 2.766276 -0.363216 2 6 0 0.585061 1.447613 -0.436850 3 1 0 0.235841 3.267900 0.589224 4 1 0 0.404709 3.397531 -1.247981 5 6 0 0.585061 0.510251 0.740626 6 1 0 0.749836 0.994249 -1.415119 7 6 0 -0.585061 -0.510251 0.740626 8 1 0 1.529147 -0.052935 0.761599 9 1 0 0.538838 1.093645 1.668920 10 1 0 -0.538838 -1.093645 1.668920 11 1 0 -1.529147 0.052935 0.761599 12 6 0 -0.585061 -1.447613 -0.436850 13 6 0 -0.398155 -2.766276 -0.363216 14 1 0 -0.749836 -0.994249 -1.415119 15 1 0 -0.235841 -3.267900 0.589224 16 1 0 -0.404709 -3.397531 -1.247981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2565457 1.5967349 1.4936069 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4228207719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610481958 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.63D+01 6.20D+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= 1.23D+01 7.38D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.53D-01 1.07D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.88D-03 1.01D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-05 4.09D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.51D-08 1.64D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.93D-11 5.56D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.10D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.93D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18744 -10.18726 -10.18651 -10.18650 -10.17640 Alpha occ. eigenvalues -- -10.17640 -0.80857 -0.76618 -0.70950 -0.63069 Alpha occ. eigenvalues -- -0.56683 -0.53422 -0.47433 -0.45991 -0.43865 Alpha occ. eigenvalues -- -0.39838 -0.39747 -0.38280 -0.36083 -0.33409 Alpha occ. eigenvalues -- -0.32355 -0.26026 -0.24584 Alpha virt. eigenvalues -- 0.01864 0.02482 0.11126 0.11709 0.13409 Alpha virt. eigenvalues -- 0.14361 0.15251 0.16375 0.17402 0.19213 Alpha virt. eigenvalues -- 0.19485 0.20636 0.24946 0.28730 0.31698 Alpha virt. eigenvalues -- 0.36276 0.38317 0.47998 0.51560 0.52765 Alpha virt. eigenvalues -- 0.54108 0.56520 0.57679 0.60101 0.62502 Alpha virt. eigenvalues -- 0.64591 0.64777 0.66563 0.69309 0.69333 Alpha virt. eigenvalues -- 0.76275 0.76423 0.79309 0.84259 0.84923 Alpha virt. eigenvalues -- 0.85622 0.88027 0.90179 0.92107 0.92516 Alpha virt. eigenvalues -- 0.93951 0.95598 0.96144 0.98620 1.10413 Alpha virt. eigenvalues -- 1.12437 1.18825 1.23925 1.29492 1.35697 Alpha virt. eigenvalues -- 1.43641 1.46400 1.51498 1.56688 1.62283 Alpha virt. eigenvalues -- 1.69372 1.74724 1.81450 1.81523 1.88484 Alpha virt. eigenvalues -- 1.88987 1.93399 1.99532 1.99909 2.06102 Alpha virt. eigenvalues -- 2.08738 2.14725 2.20526 2.24025 2.24246 Alpha virt. eigenvalues -- 2.34415 2.37909 2.42528 2.44366 2.52539 Alpha virt. eigenvalues -- 2.55414 2.64115 2.76451 2.79754 2.86115 Alpha virt. eigenvalues -- 2.89792 4.09629 4.12993 4.18188 4.33194 Alpha virt. eigenvalues -- 4.42802 4.50001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006702 0.686555 0.368324 0.365921 -0.035377 -0.047451 2 C 0.686555 4.771498 -0.035353 -0.025725 0.399849 0.367331 3 H 0.368324 -0.035353 0.574935 -0.043826 -0.012045 0.006062 4 H 0.365921 -0.025725 -0.043826 0.568784 0.005008 -0.008075 5 C -0.035377 0.399849 -0.012045 0.005008 5.051971 -0.056043 6 H -0.047451 0.367331 0.006062 -0.008075 -0.056043 0.604012 7 C -0.001622 -0.047006 0.000143 -0.000114 0.350561 -0.003105 8 H 0.001417 -0.034364 0.000154 -0.000214 0.361994 -0.002014 9 H -0.007012 -0.039688 0.007160 0.000071 0.361653 0.005388 10 H -0.000017 0.004830 -0.000023 0.000003 -0.030622 -0.000079 11 H 0.002004 -0.001988 0.000089 -0.000052 -0.043494 0.000080 12 C 0.000036 -0.004701 0.000022 0.000004 -0.047006 0.004264 13 C -0.000004 0.000036 0.000000 0.000000 -0.001622 0.000222 14 H 0.000222 0.004264 0.000000 0.000002 -0.003105 0.001550 15 H 0.000000 0.000022 0.000000 0.000000 0.000143 0.000000 16 H 0.000000 0.000004 0.000000 0.000000 -0.000114 0.000002 7 8 9 10 11 12 1 C -0.001622 0.001417 -0.007012 -0.000017 0.002004 0.000036 2 C -0.047006 -0.034364 -0.039688 0.004830 -0.001988 -0.004701 3 H 0.000143 0.000154 0.007160 -0.000023 0.000089 0.000022 4 H -0.000114 -0.000214 0.000071 0.000003 -0.000052 0.000004 5 C 0.350561 0.361994 0.361653 -0.030622 -0.043494 -0.047006 6 H -0.003105 -0.002014 0.005388 -0.000079 0.000080 0.004264 7 C 5.051971 -0.043494 -0.030622 0.361653 0.361994 0.399849 8 H -0.043494 0.598553 -0.033782 -0.002879 0.006276 -0.001988 9 H -0.030622 -0.033782 0.599952 -0.003326 -0.002879 0.004830 10 H 0.361653 -0.002879 -0.003326 0.599952 -0.033782 -0.039688 11 H 0.361994 0.006276 -0.002879 -0.033782 0.598553 -0.034364 12 C 0.399849 -0.001988 0.004830 -0.039688 -0.034364 4.771498 13 C -0.035377 0.002004 -0.000017 -0.007012 0.001417 0.686555 14 H -0.056043 0.000080 -0.000079 0.005388 -0.002014 0.367331 15 H -0.012045 0.000089 -0.000023 0.007160 0.000154 -0.035353 16 H 0.005008 -0.000052 0.000003 0.000071 -0.000214 -0.025725 13 14 15 16 1 C -0.000004 0.000222 0.000000 0.000000 2 C 0.000036 0.004264 0.000022 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000002 0.000000 0.000000 5 C -0.001622 -0.003105 0.000143 -0.000114 6 H 0.000222 0.001550 0.000000 0.000002 7 C -0.035377 -0.056043 -0.012045 0.005008 8 H 0.002004 0.000080 0.000089 -0.000052 9 H -0.000017 -0.000079 -0.000023 0.000003 10 H -0.007012 0.005388 0.007160 0.000071 11 H 0.001417 -0.002014 0.000154 -0.000214 12 C 0.686555 0.367331 -0.035353 -0.025725 13 C 5.006702 -0.047451 0.368324 0.365921 14 H -0.047451 0.604012 0.006062 -0.008075 15 H 0.368324 0.006062 0.574935 -0.043826 16 H 0.365921 -0.008075 -0.043826 0.568784 Mulliken charges: 1 1 C -0.339700 2 C -0.045564 3 H 0.134358 4 H 0.138211 5 C -0.301750 6 H 0.127856 7 C -0.301750 8 H 0.148219 9 H 0.138370 10 H 0.138370 11 H 0.148219 12 C -0.045564 13 C -0.339700 14 H 0.127856 15 H 0.134358 16 H 0.138211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067131 2 C 0.082292 5 C -0.015161 7 C -0.015161 12 C 0.082292 13 C -0.067131 APT charges: 1 1 C -0.092312 2 C 0.044941 3 H 0.015904 4 H 0.015803 5 C 0.119970 6 H -0.001193 7 C 0.119970 8 H -0.044354 9 H -0.058760 10 H -0.058760 11 H -0.044354 12 C 0.044941 13 C -0.092312 14 H -0.001193 15 H 0.015904 16 H 0.015803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060605 2 C 0.043749 5 C 0.016856 7 C 0.016856 12 C 0.043749 13 C -0.060605 Electronic spatial extent (au): = 838.0593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1383 Tot= 0.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7305 YY= -37.7211 ZZ= -35.9785 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5871 YY= 0.4222 ZZ= 2.1649 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5824 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1811 XYZ= -0.9563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5974 YYYY= -835.4044 ZZZZ= -151.3597 XXXY= -95.6717 XXXZ= 0.0000 YYYX= -90.5298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.9443 XXZZ= -47.8841 YYZZ= -156.7367 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.7428 N-N= 2.144228207719D+02 E-N=-9.708155368759D+02 KE= 2.322208100518D+02 Symmetry A KE= 1.171944917441D+02 Symmetry B KE= 1.150263183077D+02 Exact polarizability: 36.962 -1.387 95.337 0.000 0.000 56.970 Approx polarizability: 51.837 -8.741 130.089 0.000 0.000 77.750 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 --- -27.9864 -11.1763 -5.9859 -0.0003 0.0007 0.0011 Low frequencies --- 69.8406 76.3008 140.5148 Diagonal vibrational polarizability: 4.2020020 2.2094010 0.7225732 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 B A Frequencies -- 69.8231 76.2693 140.5041 Red. masses -- 2.7352 2.3885 2.4009 Frc consts -- 0.0079 0.0082 0.0279 IR Inten -- 0.0177 0.1108 0.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.14 0.19 0.03 0.01 0.10 0.04 -0.10 2 6 -0.09 0.12 -0.03 -0.12 -0.01 -0.03 -0.13 0.01 0.01 3 1 0.28 0.05 0.22 0.47 0.06 0.04 0.28 0.17 -0.14 4 1 0.01 0.23 0.21 0.19 0.03 0.01 0.12 -0.05 -0.17 5 6 0.00 0.00 -0.12 -0.09 -0.02 -0.03 -0.09 0.10 0.09 6 1 -0.28 0.20 -0.10 -0.39 -0.05 -0.06 -0.29 -0.10 0.04 7 6 0.00 0.00 -0.12 -0.09 -0.02 0.03 0.09 -0.10 0.09 8 1 0.00 0.00 -0.23 -0.10 -0.03 -0.08 0.01 0.25 0.18 9 1 0.06 -0.08 -0.07 -0.02 -0.02 -0.03 -0.22 0.16 0.04 10 1 -0.06 0.08 -0.07 -0.02 -0.02 0.03 0.22 -0.16 0.04 11 1 0.00 0.00 -0.23 -0.10 -0.03 0.08 -0.01 -0.25 0.18 12 6 0.09 -0.12 -0.03 -0.12 -0.01 0.03 0.13 -0.01 0.01 13 6 -0.07 -0.13 0.14 0.19 0.03 -0.01 -0.10 -0.04 -0.10 14 1 0.28 -0.20 -0.10 -0.39 -0.05 0.06 0.29 0.10 0.04 15 1 -0.28 -0.05 0.22 0.47 0.06 -0.04 -0.28 -0.17 -0.14 16 1 -0.01 -0.23 0.21 0.19 0.03 -0.01 -0.12 0.05 -0.17 4 5 6 A B A Frequencies -- 251.2673 359.3613 407.3323 Red. masses -- 1.9092 2.0218 2.0096 Frc consts -- 0.0710 0.1538 0.1965 IR Inten -- 0.0035 3.3929 0.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.01 -0.02 0.01 -0.06 -0.01 0.10 -0.09 2 6 0.11 0.10 0.01 -0.04 0.00 0.14 0.02 0.08 0.10 3 1 -0.29 0.06 -0.04 0.23 0.23 -0.13 0.02 0.33 -0.21 4 1 0.24 0.12 0.01 -0.23 -0.20 -0.20 -0.06 -0.11 -0.24 5 6 -0.05 0.07 -0.01 0.08 0.00 0.12 0.08 -0.05 0.02 6 1 0.42 0.14 0.04 -0.31 -0.13 0.15 -0.04 0.05 0.11 7 6 0.05 -0.07 -0.01 0.08 0.00 -0.12 -0.08 0.05 0.02 8 1 0.00 0.17 0.13 0.11 0.05 0.13 0.00 -0.18 -0.22 9 1 -0.23 0.08 -0.02 -0.03 -0.08 0.17 0.28 -0.20 0.13 10 1 0.23 -0.08 -0.02 -0.03 -0.08 -0.17 -0.28 0.20 0.13 11 1 0.00 -0.17 0.13 0.11 0.05 -0.13 0.00 0.18 -0.22 12 6 -0.11 -0.10 0.01 -0.04 0.00 -0.14 -0.02 -0.08 0.10 13 6 -0.02 -0.10 -0.01 -0.02 0.01 0.06 0.01 -0.10 -0.09 14 1 -0.42 -0.14 0.04 -0.31 -0.13 -0.15 0.04 -0.05 0.11 15 1 0.29 -0.06 -0.04 0.23 0.23 0.13 -0.02 -0.33 -0.21 16 1 -0.24 -0.12 0.01 -0.23 -0.20 0.20 0.06 0.11 -0.24 7 8 9 B A B Frequencies -- 447.5733 630.8037 708.1369 Red. masses -- 1.6298 1.4208 1.6912 Frc consts -- 0.1924 0.3331 0.4997 IR Inten -- 1.1710 0.0034 19.1482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.06 -0.02 0.02 0.00 -0.02 0.02 -0.01 2 6 -0.01 0.05 0.06 0.12 0.03 -0.02 0.14 0.04 -0.01 3 1 -0.19 0.20 -0.17 0.31 0.03 0.05 0.28 0.05 0.02 4 1 0.23 -0.05 -0.15 -0.49 -0.01 -0.03 -0.49 -0.02 -0.05 5 6 -0.03 -0.10 -0.04 0.03 0.03 0.01 -0.08 -0.04 -0.03 6 1 0.18 0.09 0.07 -0.21 0.00 -0.06 -0.17 0.03 -0.07 7 6 -0.03 -0.10 0.04 -0.03 -0.03 0.01 -0.08 -0.04 0.03 8 1 -0.06 -0.18 -0.31 0.02 0.03 0.24 -0.21 -0.26 -0.01 9 1 0.20 -0.26 0.07 -0.16 0.09 -0.04 0.05 -0.05 -0.01 10 1 0.20 -0.26 -0.07 0.16 -0.09 -0.04 0.05 -0.05 0.01 11 1 -0.06 -0.18 0.31 -0.02 -0.03 0.24 -0.21 -0.26 0.01 12 6 -0.01 0.05 -0.06 -0.12 -0.03 -0.02 0.14 0.04 0.01 13 6 0.01 0.07 0.06 0.02 -0.02 0.00 -0.02 0.02 0.01 14 1 0.18 0.09 -0.07 0.21 0.00 -0.06 -0.17 0.03 0.07 15 1 -0.19 0.20 0.17 -0.31 -0.03 0.05 0.28 0.05 -0.02 16 1 0.23 -0.05 0.15 0.49 0.01 -0.03 -0.49 -0.02 0.05 10 11 12 B A A Frequencies -- 816.8071 845.6263 940.8483 Red. masses -- 1.6643 2.1370 1.3453 Frc consts -- 0.6542 0.9003 0.7016 IR Inten -- 8.7190 0.1548 0.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.05 0.05 -0.12 -0.01 -0.01 2 6 0.01 -0.03 0.05 0.01 -0.03 0.11 0.04 0.01 0.00 3 1 -0.03 -0.12 0.03 0.04 0.26 -0.11 0.47 0.07 0.05 4 1 0.02 -0.05 0.03 -0.01 -0.36 -0.17 0.49 0.07 0.05 5 6 -0.03 0.14 0.02 -0.10 -0.06 -0.14 0.01 0.00 0.00 6 1 0.00 -0.19 0.12 -0.05 0.07 0.06 -0.02 0.00 -0.01 7 6 -0.03 0.14 -0.02 0.10 0.06 -0.14 -0.01 0.00 0.00 8 1 -0.20 -0.16 -0.37 -0.06 0.02 0.06 0.00 -0.01 0.03 9 1 0.43 0.00 0.12 -0.39 -0.14 -0.11 -0.02 0.00 0.00 10 1 0.43 0.00 -0.12 0.39 0.14 -0.11 0.02 0.00 0.00 11 1 -0.20 -0.16 0.37 0.06 -0.02 0.06 0.00 0.01 0.03 12 6 0.01 -0.03 -0.05 -0.01 0.03 0.11 -0.04 -0.01 0.00 13 6 0.01 -0.07 -0.01 0.00 0.05 0.05 0.12 0.01 -0.01 14 1 0.00 -0.19 -0.12 0.05 -0.07 0.06 0.02 0.00 -0.01 15 1 -0.03 -0.12 -0.03 -0.04 -0.26 -0.11 -0.47 -0.07 0.05 16 1 0.02 -0.05 -0.03 0.01 0.36 -0.17 -0.49 -0.07 0.05 13 14 15 B B A Frequencies -- 941.3295 948.5262 1001.4757 Red. masses -- 1.3554 1.5019 1.4464 Frc consts -- 0.7076 0.7961 0.8547 IR Inten -- 69.1823 2.7280 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.02 -0.02 -0.05 0.07 0.00 0.02 0.03 2 6 -0.04 -0.01 0.01 0.02 -0.02 0.05 -0.03 0.00 -0.05 3 1 -0.48 -0.01 -0.07 0.09 0.34 -0.12 -0.20 0.20 -0.10 4 1 -0.47 -0.14 -0.08 0.12 -0.40 -0.18 0.18 -0.11 -0.07 5 6 0.00 0.01 -0.02 -0.01 0.03 -0.10 0.10 -0.07 0.02 6 1 0.02 0.03 0.00 0.00 0.19 -0.04 -0.13 0.23 -0.17 7 6 0.00 0.01 0.02 -0.01 0.03 0.10 -0.10 0.07 0.02 8 1 0.01 0.03 0.00 0.01 0.07 0.02 0.08 -0.07 0.39 9 1 -0.01 0.04 -0.04 -0.02 0.21 -0.21 -0.09 0.21 -0.16 10 1 -0.01 0.04 0.04 -0.02 0.21 0.21 0.09 -0.21 -0.16 11 1 0.01 0.03 0.00 0.01 0.07 -0.02 -0.08 0.07 0.39 12 6 -0.04 -0.01 -0.01 0.02 -0.02 -0.05 0.03 0.00 -0.05 13 6 0.12 0.01 -0.02 -0.02 -0.05 -0.07 0.00 -0.02 0.03 14 1 0.02 0.03 0.00 0.00 0.19 0.04 0.13 -0.23 -0.17 15 1 -0.48 -0.01 0.07 0.09 0.34 0.12 0.20 -0.20 -0.10 16 1 -0.47 -0.14 0.08 0.12 -0.40 0.18 -0.18 0.11 -0.07 16 17 18 A B A Frequencies -- 1023.0626 1036.9703 1050.5371 Red. masses -- 2.1052 1.0855 1.1653 Frc consts -- 1.2982 0.6877 0.7577 IR Inten -- 0.2746 23.2865 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.07 -0.01 0.00 0.00 0.01 0.01 0.00 2 6 -0.01 0.02 -0.02 0.06 0.01 0.00 -0.07 -0.01 -0.02 3 1 -0.02 -0.19 0.07 -0.34 -0.01 -0.05 0.31 0.08 0.02 4 1 -0.04 0.33 0.12 0.24 0.01 0.01 -0.21 -0.03 -0.03 5 6 -0.10 -0.17 0.05 0.00 -0.01 0.00 0.02 -0.03 0.01 6 1 -0.07 -0.06 0.00 -0.55 -0.05 -0.08 0.57 0.11 0.03 7 6 0.10 0.17 0.05 0.00 -0.01 0.00 -0.02 0.03 0.01 8 1 -0.15 -0.24 0.22 -0.02 -0.05 0.06 0.02 -0.02 0.06 9 1 -0.25 -0.27 0.10 0.03 0.03 -0.02 -0.06 0.01 -0.02 10 1 0.25 0.27 0.10 0.03 0.03 0.02 0.06 -0.01 -0.02 11 1 0.15 0.24 0.22 -0.02 -0.05 -0.06 -0.02 0.02 0.06 12 6 0.01 -0.02 -0.02 0.06 0.01 0.00 0.07 0.01 -0.02 13 6 0.00 -0.06 -0.07 -0.01 0.00 0.00 -0.01 -0.01 0.00 14 1 0.07 0.06 0.00 -0.55 -0.05 0.08 -0.57 -0.11 0.03 15 1 0.02 0.19 0.07 -0.34 -0.01 0.05 -0.31 -0.08 0.02 16 1 0.04 -0.33 0.12 0.24 0.01 -0.01 0.21 0.03 -0.03 19 20 21 A B B Frequencies -- 1134.5094 1144.9405 1242.0129 Red. masses -- 2.0227 1.5482 1.3712 Frc consts -- 1.5339 1.1958 1.2462 IR Inten -- 0.9930 7.3723 0.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 0.00 -0.01 -0.04 0.00 0.03 -0.05 2 6 -0.05 0.00 0.10 0.04 0.01 0.09 -0.03 -0.01 0.09 3 1 -0.04 -0.26 0.08 0.03 -0.20 0.07 0.00 -0.12 0.04 4 1 0.05 0.23 0.11 -0.07 0.13 0.06 0.00 0.19 0.08 5 6 0.15 0.01 -0.09 -0.04 -0.01 -0.10 0.03 -0.02 -0.06 6 1 0.00 -0.24 0.22 -0.09 -0.23 0.18 0.04 -0.05 0.12 7 6 -0.15 -0.01 -0.09 -0.04 -0.01 0.10 0.03 -0.02 0.06 8 1 0.22 0.14 0.16 0.22 0.42 -0.22 -0.15 -0.32 0.29 9 1 -0.32 -0.09 -0.04 -0.18 -0.05 -0.08 0.10 0.34 -0.27 10 1 0.32 0.09 -0.04 -0.18 -0.05 0.08 0.10 0.34 0.27 11 1 -0.22 -0.14 0.16 0.22 0.42 0.22 -0.15 -0.32 -0.29 12 6 0.05 0.00 0.10 0.04 0.01 -0.09 -0.03 -0.01 -0.09 13 6 -0.01 -0.01 -0.06 0.00 -0.01 0.04 0.00 0.03 0.05 14 1 0.00 0.24 0.22 -0.09 -0.23 -0.18 0.04 -0.05 -0.12 15 1 0.04 0.26 0.08 0.03 -0.20 -0.07 0.00 -0.12 -0.04 16 1 -0.05 -0.23 0.11 -0.07 0.13 -0.06 0.00 0.19 -0.08 22 23 24 A B A Frequencies -- 1290.7521 1329.6483 1338.8062 Red. masses -- 1.2941 1.2508 1.1948 Frc consts -- 1.2703 1.3029 1.2618 IR Inten -- 0.5189 2.0001 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.01 0.05 0.06 0.01 -0.05 -0.04 2 6 0.00 -0.01 0.08 0.00 -0.02 -0.05 0.00 0.03 0.04 3 1 0.03 -0.09 0.03 -0.03 0.27 -0.06 0.04 -0.24 0.06 4 1 -0.05 0.15 0.06 0.01 -0.01 0.00 -0.01 -0.03 -0.02 5 6 -0.05 -0.04 -0.03 0.02 0.01 -0.04 0.00 -0.03 0.03 6 1 0.01 0.04 0.06 0.07 -0.58 0.21 -0.04 0.49 -0.19 7 6 0.05 0.04 -0.03 0.02 0.01 0.04 0.00 0.03 0.03 8 1 -0.04 -0.03 0.01 -0.04 -0.09 0.07 0.20 0.29 -0.11 9 1 0.25 0.50 -0.35 -0.09 -0.07 0.00 -0.01 -0.08 0.06 10 1 -0.25 -0.50 -0.35 -0.09 -0.07 0.00 0.01 0.08 0.06 11 1 0.04 0.03 0.01 -0.04 -0.09 -0.07 -0.20 -0.29 -0.11 12 6 0.00 0.01 0.08 0.00 -0.02 0.05 0.00 -0.03 0.04 13 6 0.00 -0.01 -0.04 -0.01 0.05 -0.06 -0.01 0.05 -0.04 14 1 -0.01 -0.04 0.06 0.07 -0.58 -0.21 0.04 -0.49 -0.19 15 1 -0.03 0.09 0.03 -0.03 0.27 0.06 -0.04 0.24 0.06 16 1 0.05 -0.15 0.06 0.01 -0.01 0.00 0.01 0.03 -0.02 25 26 27 A B A Frequencies -- 1360.8863 1377.0140 1472.4027 Red. masses -- 1.3086 1.3673 1.1751 Frc consts -- 1.4279 1.5276 1.5010 IR Inten -- 1.1838 11.6405 0.5381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.01 0.03 0.01 0.00 -0.02 -0.01 2 6 0.02 -0.01 -0.04 0.02 -0.04 -0.02 0.01 -0.07 0.02 3 1 0.00 0.19 -0.05 0.00 0.21 -0.07 -0.03 0.36 -0.21 4 1 -0.03 0.02 0.02 -0.05 0.13 0.08 -0.08 0.39 0.26 5 6 -0.02 -0.09 0.02 -0.05 -0.07 0.08 0.01 0.02 0.01 6 1 0.01 -0.29 0.08 0.02 -0.07 -0.01 -0.02 0.18 -0.10 7 6 0.02 0.09 0.02 -0.05 -0.07 -0.08 -0.01 -0.02 0.01 8 1 0.33 0.47 -0.15 0.15 0.25 -0.13 -0.02 -0.02 -0.17 9 1 0.04 0.03 -0.05 0.35 0.39 -0.18 -0.14 -0.01 0.01 10 1 -0.04 -0.03 -0.05 0.35 0.39 0.18 0.14 0.01 0.01 11 1 -0.33 -0.47 -0.15 0.15 0.25 0.13 0.02 0.02 -0.17 12 6 -0.02 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.07 0.02 13 6 0.01 -0.03 0.03 -0.01 0.03 -0.01 0.00 0.02 -0.01 14 1 -0.01 0.29 0.08 0.02 -0.07 0.01 0.02 -0.18 -0.10 15 1 0.00 -0.19 -0.05 0.00 0.21 0.07 0.03 -0.36 -0.21 16 1 0.03 -0.02 0.02 -0.05 0.13 -0.08 0.08 -0.39 0.26 28 29 30 B B A Frequencies -- 1479.3643 1512.1901 1515.4952 Red. masses -- 1.1830 1.1165 1.1160 Frc consts -- 1.5254 1.5043 1.5101 IR Inten -- 3.1361 9.1275 3.4388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.07 -0.02 0.00 -0.02 0.01 -0.01 -0.02 0.01 3 1 0.03 -0.35 0.20 0.00 0.10 -0.06 0.00 0.10 -0.06 4 1 0.07 -0.37 -0.26 -0.03 0.11 0.08 -0.03 0.11 0.08 5 6 -0.02 -0.03 0.01 -0.03 0.02 -0.05 -0.03 0.02 -0.05 6 1 0.02 -0.16 0.09 0.01 0.05 -0.02 0.02 0.04 -0.01 7 6 -0.02 -0.03 -0.01 -0.03 0.02 0.05 0.03 -0.02 -0.05 8 1 0.05 0.08 0.15 0.07 0.19 0.43 0.05 0.15 0.45 9 1 0.22 0.07 -0.03 0.38 -0.26 0.16 0.42 -0.21 0.12 10 1 0.22 0.07 0.03 0.38 -0.26 -0.16 -0.42 0.21 0.12 11 1 0.05 0.08 -0.15 0.07 0.19 -0.43 -0.05 -0.15 0.45 12 6 -0.01 0.07 0.02 0.00 -0.02 -0.01 0.01 0.02 0.01 13 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.02 -0.16 -0.09 0.01 0.05 0.02 -0.02 -0.04 -0.01 15 1 0.03 -0.35 -0.20 0.00 0.10 0.06 0.00 -0.10 -0.06 16 1 0.07 -0.37 0.26 -0.03 0.11 -0.08 0.03 -0.11 0.08 31 32 33 A B A Frequencies -- 1731.0914 1732.4176 3026.3604 Red. masses -- 4.3983 4.4484 1.0652 Frc consts -- 7.7656 7.8661 5.7480 IR Inten -- 0.5727 12.5592 14.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.01 0.04 -0.26 -0.01 0.00 0.00 0.00 2 6 0.04 -0.29 0.03 -0.04 0.29 -0.03 0.00 0.00 0.00 3 1 0.00 -0.21 0.29 0.00 0.21 -0.29 0.00 0.00 -0.01 4 1 0.04 -0.12 -0.30 -0.04 0.12 0.30 0.00 0.00 0.00 5 6 -0.01 0.04 -0.02 0.00 -0.05 0.01 -0.04 0.02 -0.02 6 1 0.00 0.18 -0.23 0.00 -0.18 0.23 0.00 0.01 0.01 7 6 0.01 -0.04 -0.02 0.00 -0.05 -0.01 0.04 -0.02 -0.02 8 1 0.03 0.08 -0.06 0.00 -0.05 0.07 0.56 -0.34 0.01 9 1 0.01 -0.10 0.06 0.03 0.11 -0.08 -0.02 0.14 0.21 10 1 -0.01 0.10 0.06 0.03 0.11 0.08 0.02 -0.14 0.21 11 1 -0.03 -0.08 -0.06 0.00 -0.05 -0.07 -0.56 0.34 0.01 12 6 -0.04 0.29 0.03 -0.04 0.29 0.03 0.00 0.00 0.00 13 6 0.04 -0.26 0.01 0.04 -0.26 0.01 0.00 0.00 0.00 14 1 0.00 -0.18 -0.23 0.00 -0.18 -0.23 0.00 -0.01 0.01 15 1 0.00 0.21 0.29 0.00 0.21 0.29 0.00 0.00 -0.01 16 1 -0.04 0.12 -0.30 -0.04 0.12 -0.30 0.00 0.00 0.00 34 35 36 B A B Frequencies -- 3029.7074 3074.6091 3078.1484 Red. masses -- 1.0594 1.0964 1.1044 Frc consts -- 5.7292 6.1066 6.1653 IR Inten -- 32.8280 29.1043 31.6621 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 0.01 0.00 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 5 6 -0.04 0.00 -0.03 0.02 -0.04 -0.05 0.03 -0.04 -0.04 6 1 0.00 0.00 -0.01 0.01 -0.03 -0.06 0.01 -0.04 -0.07 7 6 -0.04 0.00 0.03 -0.02 0.04 -0.05 0.03 -0.04 0.04 8 1 0.47 -0.29 0.00 -0.21 0.12 -0.01 -0.37 0.22 -0.01 9 1 -0.03 0.24 0.37 -0.03 0.35 0.56 -0.02 0.29 0.46 10 1 -0.03 0.24 -0.37 0.03 -0.35 0.56 -0.02 0.29 -0.46 11 1 0.47 -0.29 0.00 0.21 -0.12 -0.01 -0.37 0.22 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.01 0.03 -0.06 0.01 -0.04 0.07 15 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 37 38 39 B A B Frequencies -- 3142.0890 3149.4277 3155.3153 Red. masses -- 1.0788 1.0670 1.0706 Frc consts -- 6.2753 6.2354 6.2803 IR Inten -- 20.9812 21.7608 9.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.04 0.01 2 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.00 -0.02 -0.02 3 1 -0.02 0.07 0.15 -0.05 0.16 0.31 0.08 -0.24 -0.47 4 1 0.00 0.13 -0.19 0.00 0.20 -0.30 0.00 -0.21 0.31 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.27 0.57 -0.07 0.20 0.44 -0.04 0.11 0.23 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 9 1 0.00 0.04 0.06 0.00 0.03 0.04 0.00 0.01 0.01 10 1 0.00 0.04 -0.06 0.00 -0.03 0.04 0.00 0.01 -0.01 11 1 -0.03 0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 12 6 0.01 -0.02 0.05 -0.01 0.02 -0.04 0.00 -0.02 0.02 13 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.04 -0.01 14 1 -0.10 0.27 -0.57 0.07 -0.20 0.44 -0.04 0.11 -0.23 15 1 -0.02 0.07 -0.15 0.05 -0.16 0.31 0.08 -0.24 0.47 16 1 0.00 0.13 0.19 0.00 -0.20 -0.30 0.00 -0.21 -0.31 40 41 42 A B A Frequencies -- 3157.4935 3232.8596 3233.1897 Red. masses -- 1.0826 1.1155 1.1153 Frc consts -- 6.3590 6.8692 6.8694 IR Inten -- 7.7581 1.5970 42.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.01 0.01 -0.07 -0.01 -0.01 0.07 2 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.07 -0.20 -0.39 -0.06 0.20 0.37 0.06 -0.20 -0.37 4 1 0.00 -0.14 0.21 0.00 -0.32 0.45 0.00 0.32 -0.45 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.20 0.43 -0.01 0.03 0.07 0.01 -0.04 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.01 -0.04 0.01 0.01 0.01 0.07 0.01 0.01 0.07 14 1 0.07 -0.20 0.43 -0.01 0.03 -0.07 -0.01 0.04 -0.09 15 1 -0.07 0.20 -0.39 -0.06 0.20 -0.37 -0.06 0.20 -0.37 16 1 0.00 0.14 0.21 0.00 -0.32 -0.45 0.00 -0.32 -0.45 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 175.959941130.269791208.31068 X 0.21529 0.00000 0.97655 Y 0.97655 0.00000 -0.21529 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49224 0.07663 0.07168 Rotational constants (GHZ): 10.25655 1.59673 1.49361 Zero-point vibrational energy 374652.4 (Joules/Mol) 89.54407 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.46 109.73 202.15 361.52 517.04 (Kelvin) 586.06 643.96 907.58 1018.85 1175.20 1216.67 1353.67 1354.36 1364.72 1440.90 1471.96 1491.97 1511.49 1632.30 1647.31 1786.98 1857.10 1913.06 1926.24 1958.01 1981.21 2118.46 2128.47 2175.70 2180.46 2490.65 2492.56 4354.25 4359.07 4423.67 4428.76 4520.76 4531.32 4539.79 4542.92 4651.36 4651.83 Zero-point correction= 0.142698 (Hartree/Particle) Thermal correction to Energy= 0.149961 Thermal correction to Enthalpy= 0.150905 Thermal correction to Gibbs Free Energy= 0.111792 Sum of electronic and zero-point Energies= -234.467784 Sum of electronic and thermal Energies= -234.460521 Sum of electronic and thermal Enthalpies= -234.459577 Sum of electronic and thermal Free Energies= -234.498690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.102 25.348 82.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.599 Vibrational 92.324 19.386 17.591 Vibration 1 0.598 1.969 4.158 Vibration 2 0.599 1.965 3.985 Vibration 3 0.615 1.913 2.797 Vibration 4 0.663 1.761 1.722 Vibration 5 0.734 1.556 1.125 Vibration 6 0.772 1.454 0.936 Vibration 7 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.379576D-51 -51.420702 -118.400541 Total V=0 0.164239D+15 14.215476 32.732343 Vib (Bot) 0.148012D-63 -63.829703 -146.973322 Vib (Bot) 1 0.295386D+01 0.470391 1.083114 Vib (Bot) 2 0.270174D+01 0.431644 0.993897 Vib (Bot) 3 0.144699D+01 0.160466 0.369486 Vib (Bot) 4 0.776282D+00 -0.109980 -0.253239 Vib (Bot) 5 0.510262D+00 -0.292206 -0.672830 Vib (Bot) 6 0.435209D+00 -0.361302 -0.831929 Vib (Bot) 7 0.383903D+00 -0.415779 -0.957366 Vib (V=0) 0.640435D+02 1.806475 4.159562 Vib (V=0) 1 0.349588D+01 0.543557 1.251586 Vib (V=0) 2 0.324762D+01 0.511565 1.177922 Vib (V=0) 3 0.203094D+01 0.307697 0.708499 Vib (V=0) 4 0.142337D+01 0.153318 0.353028 Vib (V=0) 5 0.121440D+01 0.084362 0.194250 Vib (V=0) 6 0.116288D+01 0.065534 0.150898 Vib (V=0) 7 0.113038D+01 0.053225 0.122555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.877412D+05 4.943204 11.382147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007929 -0.000021694 -0.000000314 2 6 0.000007545 0.000021015 -0.000016651 3 1 -0.000005386 0.000003726 0.000000795 4 1 -0.000009970 0.000009090 -0.000000355 5 6 -0.000017226 -0.000018389 0.000018468 6 1 -0.000004836 -0.000000648 -0.000002260 7 6 0.000017226 0.000018389 0.000018468 8 1 -0.000009994 -0.000001232 -0.000001480 9 1 0.000002317 0.000008814 0.000001797 10 1 -0.000002317 -0.000008814 0.000001797 11 1 0.000009994 0.000001232 -0.000001480 12 6 -0.000007545 -0.000021015 -0.000016651 13 6 -0.000007929 0.000021694 -0.000000314 14 1 0.000004836 0.000000648 -0.000002260 15 1 0.000005386 -0.000003726 0.000000795 16 1 0.000009970 -0.000009090 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021694 RMS 0.000010665 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 --- 0.00050 0.00055 0.00175 0.00484 0.01017 Eigenvalues --- 0.01287 0.01342 0.02734 0.03220 0.04517 Eigenvalues --- 0.04669 0.04979 0.05133 0.06251 0.06531 Eigenvalues --- 0.07583 0.08447 0.08471 0.08864 0.10970 Eigenvalues --- 0.13067 0.14336 0.15979 0.16124 0.17764 Eigenvalues --- 0.20199 0.22082 0.23358 0.31781 0.40240 Eigenvalues --- 0.50041 0.58011 0.63889 0.67212 0.73443 Eigenvalues --- 0.80661 0.81683 0.86246 0.95851 0.96007 Eigenvalues --- 1.47810 1.47949 Angle between quadratic step and forces= 74.49 degrees. ClnCor: largest displacement from symmetrization is 2.38D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.34D-15 for atom 4. TrRot= 0.000000 0.000000 -0.000002 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75240 0.00001 0.00000 -0.00004 0.00000 0.75240 Y1 5.22750 -0.00002 0.00000 -0.00021 -0.00021 5.22729 Z1 -0.68638 0.00000 0.00000 0.00000 0.00000 -0.68638 X2 1.10560 0.00001 0.00000 0.00014 0.00016 1.10576 Y2 2.73559 0.00002 0.00000 -0.00016 -0.00017 2.73543 Z2 -0.82553 -0.00002 0.00000 -0.00007 -0.00007 -0.82560 X3 0.44568 -0.00001 0.00000 -0.00010 -0.00005 0.44563 Y3 6.17544 0.00000 0.00000 -0.00029 -0.00029 6.17514 Z3 1.11347 0.00000 0.00000 0.00005 0.00005 1.11352 X4 0.76479 -0.00001 0.00000 -0.00050 -0.00045 0.76434 Y4 6.42040 0.00001 0.00000 -0.00005 -0.00006 6.42035 Z4 -2.35834 0.00000 0.00000 0.00009 0.00009 -2.35826 X5 1.10560 -0.00002 0.00000 0.00007 0.00008 1.10569 Y5 0.96423 -0.00002 0.00000 -0.00014 -0.00015 0.96409 Z5 1.39958 0.00002 0.00000 0.00006 0.00005 1.39963 X6 1.41698 0.00000 0.00000 -0.00007 -0.00005 1.41693 Y6 1.87886 0.00000 0.00000 -0.00019 -0.00020 1.87866 Z6 -2.67419 0.00000 0.00000 -0.00009 -0.00009 -2.67428 X7 -1.10560 0.00002 0.00000 -0.00007 -0.00008 -1.10569 Y7 -0.96423 0.00002 0.00000 0.00014 0.00015 -0.96409 Z7 1.39958 0.00002 0.00000 0.00006 0.00005 1.39963 X8 2.88967 -0.00001 0.00000 -0.00010 -0.00010 2.88957 Y8 -0.10003 0.00000 0.00000 -0.00039 -0.00041 -0.10044 Z8 1.43921 0.00000 0.00000 0.00000 0.00000 1.43921 X9 1.01826 0.00000 0.00000 0.00031 0.00033 1.01858 Y9 2.06669 0.00001 0.00000 0.00003 0.00002 2.06671 Z9 3.15380 0.00000 0.00000 -0.00002 -0.00002 3.15378 X10 -1.01826 0.00000 0.00000 -0.00031 -0.00033 -1.01858 Y10 -2.06669 -0.00001 0.00000 -0.00003 -0.00002 -2.06671 Z10 3.15380 0.00000 0.00000 -0.00002 -0.00002 3.15378 X11 -2.88967 0.00001 0.00000 0.00010 0.00010 -2.88957 Y11 0.10003 0.00000 0.00000 0.00039 0.00041 0.10044 Z11 1.43921 0.00000 0.00000 0.00000 0.00000 1.43921 X12 -1.10560 -0.00001 0.00000 -0.00014 -0.00016 -1.10576 Y12 -2.73559 -0.00002 0.00000 0.00016 0.00017 -2.73543 Z12 -0.82553 -0.00002 0.00000 -0.00007 -0.00007 -0.82560 X13 -0.75240 -0.00001 0.00000 0.00004 0.00000 -0.75240 Y13 -5.22750 0.00002 0.00000 0.00021 0.00021 -5.22729 Z13 -0.68638 0.00000 0.00000 0.00000 0.00000 -0.68638 X14 -1.41698 0.00000 0.00000 0.00007 0.00005 -1.41693 Y14 -1.87886 0.00000 0.00000 0.00019 0.00020 -1.87866 Z14 -2.67419 0.00000 0.00000 -0.00009 -0.00009 -2.67428 X15 -0.44568 0.00001 0.00000 0.00010 0.00005 -0.44563 Y15 -6.17544 0.00000 0.00000 0.00029 0.00029 -6.17514 Z15 1.11347 0.00000 0.00000 0.00005 0.00005 1.11352 X16 -0.76479 0.00001 0.00000 0.00050 0.00045 -0.76434 Y16 -6.42040 -0.00001 0.00000 0.00005 0.00006 -6.42035 Z16 -2.35834 0.00000 0.00000 0.00009 0.00009 -2.35826 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.159442D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d)|C6H10|YLC11|10-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.39815494,2.76627589,-0.36321574|C,0.58506088,1.44761329,-0.43 685027|H,0.23584141,3.26789994,0.58922403|H,0.40470942,3.39753138,-1.2 4798115|C,0.58506088,0.51025115,0.7406256|H,0.74983603,0.99424877,-1.4 1511939|C,-0.58506088,-0.51025115,0.7406256|H,1.52914652,-0.05293481,0 .76159943|H,0.53883782,1.09364546,1.66891954|H,-0.53883782,-1.09364546 ,1.66891954|H,-1.52914652,0.05293481,0.76159943|C,-0.58506088,-1.44761 329,-0.43685027|C,-0.39815494,-2.76627589,-0.36321574|H,-0.74983603,-0 .99424877,-1.41511939|H,-0.23584141,-3.26789994,0.58922403|H,-0.404709 42,-3.39753138,-1.24798115||Version=EM64W-G09RevD.01|State=1-A|HF=-234 .610482|RMSD=4.685e-009|RMSF=1.067e-005|ZeroPoint=0.1426976|Thermal=0. 1499607|Dipole=0.,0.,0.0544234|DipoleDeriv=-0.2902693,-0.0414762,-0.04 506,-0.0428795,-0.1040044,0.0286408,-0.0242491,0.0529884,0.1173384,-0. 1835555,-0.0925186,-0.0177409,-0.0659301,0.1748324,-0.0068686,-0.05809 02,-0.1453994,0.143547,0.1199008,0.0225057,0.0233841,0.0172612,0.01746 78,-0.0265631,0.0291492,-0.0774674,-0.0896556,0.1418093,0.0228884,0.01 20353,0.0080942,-0.0329787,0.0649202,0.011564,0.0987822,-0.0614222,0.1 874587,0.0292529,0.0281948,-0.0054116,0.0850522,0.0345562,0.0169883,-0 .0741801,0.0874006,0.105164,0.0467623,0.0165101,0.0297078,0.0005,-0.05 71135,0.0270207,-0.0506412,-0.109242,0.1874587,0.029253,-0.0281948,-0. 0054116,0.0850522,-0.0345562,-0.0169883,0.0741801,0.0874005,-0.112388, 0.0545725,-0.010681,0.0886903,-0.0466248,0.0427511,0.0165015,0.0783492 ,0.0259505,0.0318801,-0.0419869,0.0111761,-0.0295322,-0.0942445,-0.110 117,-0.0010993,-0.0528383,-0.1139167,0.0318801,-0.0419869,-0.0111761,- 0.0295322,-0.0942445,0.110117,0.0010993,0.0528382,-0.1139167,-0.112388 ,0.0545724,0.010681,0.0886903,-0.0466248,-0.0427511,-0.0165015,-0.0783 492,0.0259505,-0.1835555,-0.0925186,0.017741,-0.0659301,0.1748325,0.00 68686,0.0580902,0.1453994,0.143547,-0.2902694,-0.0414763,0.04506,-0.04 28795,-0.1040043,-0.0286408,0.0242491,-0.0529884,0.1173384,0.105164,0. 0467623,-0.01651,0.0297078,0.0005,0.0571135,-0.0270207,0.0506412,-0.10 9242,0.1199008,0.0225057,-0.0233841,0.0172612,0.0174677,0.0265631,-0.0 291492,0.0774675,-0.0896556,0.1418093,0.0228884,-0.0120353,0.0080942,- 0.0329787,-0.0649202,-0.011564,-0.0987822,-0.0614222|Polar=36.96169,-1 .386895,95.3370636,0.,0.,56.9704721|PG=C02 [X(C6H10)]|NImag=0||0.12312 465,-0.10005416,0.85303950,-0.05440478,-0.00055898,0.63933343,-0.05820 988,0.07105136,0.01080221,0.17102459,0.07088045,-0.55728441,-0.0272506 0,-0.09591270,0.84217773,0.01100489,-0.02953934,-0.11518803,-0.0517463 8,0.04931349,0.58171785,-0.04143416,0.02119941,0.03805012,0.00444562,0 .00262870,0.00396437,0.03115057,0.02117134,-0.11363650,-0.10635594,0.0 0530330,-0.01125169,-0.03015980,-0.02484506,0.11810176,0.03863149,-0.1 0990057,-0.27400715,0.00056107,-0.00065351,-0.00001148,-0.04257869,0.1 2146538,0.28691863,-0.03418294,0.00146876,0.00503583,0.00270154,0.0030 8266,-0.00374553,0.00179359,-0.00264181,0.00344098,0.02423872,0.002032 68,-0.14820121,0.13008608,-0.00066305,-0.01521714,0.02876722,0.0001170 1,0.01003097,-0.01193733,-0.00286221,0.15629269,0.00439399,0.13421992, -0.25069842,0.00029404,-0.00413223,0.00515291,-0.00014108,0.01531902,- 0.01647790,-0.00480905,-0.14519192,0.25909011,0.00626756,0.00319921,-0 .00311626,-0.07442474,0.00512655,-0.00177581,-0.00819095,-0.00121244,- 0.00103690,0.01378673,0.00263888,0.00126538,0.49120513,0.00177407,-0.0 2482865,0.02847383,0.00445390,-0.12967873,0.05401009,-0.00144776,0.001 49530,0.00150360,0.00181083,-0.00291121,-0.00062065,-0.07010815,0.5063 9248,-0.00094281,0.00547571,0.00447027,0.00089530,0.06128015,-0.176243 68,-0.00022924,-0.00244226,0.00112528,0.00154296,-0.00301590,0.0007114 4,-0.00679884,0.04544588,0.55384085,0.00482039,0.00237110,0.00493865,- 0.04753407,0.01910976,0.03853742,0.01181928,0.00229352,0.00100169,-0.0 0751845,-0.00117174,-0.00095435,0.00232810,0.00061509,-0.00070442,0.03 402846,0.00574806,-0.01200611,-0.03145946,0.01897010,-0.10235110,-0.09 657439,0.00233573,-0.00503208,0.00015950,-0.00124816,0.00099234,0.0001 1595,-0.00273653,0.01038551,0.01786272,-0.02250095,0.11018309,0.000556 91,0.00065342,0.00038433,0.03871223,-0.10026536,-0.27502128,0.00118129 ,0.00032660,0.00149250,-0.00100073,-0.00023715,0.00128859,0.00360025,- 0.01183491,-0.01951563,-0.04242856,0.10813869,0.29279277,-0.00090262,0 .00315988,-0.00181629,0.00184039,-0.00421423,0.00732887,0.00047721,0.0 0007554,0.00007884,-0.00068463,0.00041164,-0.00020937,-0.12413020,-0.0 4093801,-0.00598890,0.00026826,0.00006383,-0.00043046,0.49120513,-0.00 111496,0.00191744,0.00181603,-0.01460099,-0.02181396,0.00648332,-0.000 89415,-0.00011539,-0.00018313,0.00167811,-0.00012760,0.00024362,-0.040 93801,-0.10203345,-0.00572368,0.00066774,0.00072461,-0.00045549,-0.070 10815,0.50639248,-0.00006093,0.00048593,-0.00300227,0.02137110,0.01875 532,0.00320339,0.00072507,0.00032667,0.00029648,-0.00204551,0.00052839 ,-0.00000206,0.00598890,0.00572368,-0.08104842,-0.00052580,-0.00063687 ,-0.00013742,0.00679884,-0.04544588,0.55384085,0.00006181,-0.00068290, -0.00060404,0.00236901,0.00036598,-0.00024949,0.00007321,-0.00007478,0 .00001650,-0.00034628,-0.00002482,0.00007040,-0.23032925,0.11329908,-0 .00215151,0.00039150,0.00034635,-0.00045630,-0.02571476,0.01064662,-0. 00078140,0.25458586,-0.00016583,0.00007636,0.00337937,0.01753154,-0.01 523062,0.00133393,0.00114264,0.00036750,0.00018458,-0.00181942,-0.0009 7508,0.00007088,0.11557095,-0.11339802,-0.00107867,-0.00076446,0.00070 950,0.00009210,-0.02142097,0.00938951,-0.00095764,-0.12115014,0.127547 21,0.00036336,0.00096103,-0.00312541,-0.02408887,0.01670033,0.00018236 ,-0.00051800,0.00012531,0.00007473,0.00162751,0.00100018,0.00034019,-0 .00359302,0.00008471,-0.05294163,0.00049336,-0.00080182,0.00080770,-0. 00058618,-0.00070694,0.00032303,0.00217903,-0.00415752,0.05220841,-0.0 0052152,-0.00016540,-0.00028188,-0.00018988,-0.00047112,-0.00005170,0. 00025007,0.00002794,0.00000488,-0.00017955,-0.00007341,0.00003083,-0.0 5115351,0.01026533,0.01046218,0.00180969,-0.00006692,0.00009785,-0.000 64271,-0.01610673,-0.02259779,-0.00038431,0.01433430,0.02445332,0.0519 1207,-0.00044488,0.00131968,0.00143282,-0.00141032,0.01095549,0.019350 94,0.00007048,0.00008054,-0.00064494,-0.00001212,0.00027773,-0.0001333 3,0.00982049,-0.12262347,-0.11722405,0.00016321,-0.00222541,0.00362898 ,0.00056337,-0.01277437,-0.01792189,0.00031258,-0.00894442,-0.01392202 ,-0.00593227,0.13519147,0.00028226,-0.00172300,0.00167437,0.00260239,- 0.01406671,-0.02579199,-0.00041836,0.00135820,0.00065843,0.00004643,0. 00003609,0.00063072,0.01032126,-0.11482960,-0.23178985,-0.00038365,0.0 0362137,-0.00294893,0.00048956,0.00075922,0.00071022,0.00070690,0.0006 1834,0.00111242,-0.01295930,0.12411552,0.25381151,0.00027440,-0.000641 61,0.00113618,-0.00363222,-0.00262970,-0.00217115,-0.00028560,-0.00005 882,-0.00009283,0.00057008,-0.00026145,0.00003318,-0.00064271,-0.01610 673,0.02259779,0.00004911,0.00014707,0.00014665,-0.05115351,0.01026533 ,-0.01046218,0.00107760,0.00102139,0.00033668,0.00104629,0.00061140,-0 .00023031,0.05191207,-0.00029450,-0.00009646,0.00091853,-0.00399773,-0 .00207956,-0.00195158,-0.00025638,-0.00006203,-0.00007051,0.00061228,- 0.00016441,0.00003992,0.00056337,-0.01277437,0.01792189,0.00002752,0.0 0002269,0.00022666,0.00982049,-0.12262347,0.11722405,0.00016687,0.0010 7455,-0.00031953,0.00061140,0.00004798,-0.00016146,-0.00593227,0.13519 147,0.00018562,-0.00017810,-0.00003413,0.00003515,0.00013724,0.0010232 0,-0.00002219,0.00001612,-0.00000329,-0.00002170,-0.00001988,0.0000055 2,-0.00048956,-0.00075922,0.00071022,-0.00012310,-0.00016302,0.0001815 6,-0.01032126,0.11482960,-0.23178985,0.00040341,-0.00006438,-0.0000219 4,0.00023031,0.00016146,0.00078218,0.01295930,-0.12411552,0.25381151,0 .00066459,-0.00076001,0.00024829,0.00110858,0.00205246,-0.00107436,-0. 00001816,-0.00006252,-0.00004553,-0.00018446,-0.00011321,-0.00004516,- 0.02571476,0.01064662,0.00078140,-0.00012297,-0.00006816,0.00009560,-0 .23032925,0.11329908,0.00215151,-0.00323195,-0.00425338,-0.00004535,0. 00107760,0.00016687,-0.00040341,-0.00038431,0.00031258,-0.00070690,0.2 5458586,0.00043800,-0.00010071,-0.00033188,-0.00035381,0.00208222,-0.0 0052701,-0.00005977,-0.00003724,-0.00003706,-0.00001413,0.00001254,-0. 00002942,-0.02142097,0.00938951,0.00095764,-0.00003690,-0.00004624,0.0 0001450,0.11557095,-0.11339802,0.00107867,-0.00425338,-0.00252706,0.00 033185,0.00102139,0.00107455,0.00006438,0.01433430,-0.00894442,-0.0006 1834,-0.12115014,0.12754721,-0.00018638,0.00010271,0.00021162,0.000705 10,-0.00073339,-0.00009039,0.00006817,-0.00000728,-0.00001724,-0.00007 086,-0.00006876,-0.00002685,0.00058618,0.00070694,0.00032303,0.0001058 0,0.00000229,0.00001707,0.00359302,-0.00008471,-0.05294163,0.00004535, -0.00033185,0.00094593,-0.00033668,0.00031953,-0.00002194,-0.02445332, 0.01392202,0.00111242,-0.00217903,0.00415752,0.05220841,0.00005323,-0. 00016183,-0.00017925,0.00039761,0.00027613,0.00046285,-0.00002346,-0.0 0003394,-0.00000139,-0.00002200,-0.00004473,0.00008504,0.00184039,-0.0 1460099,-0.02137110,0.00009568,-0.00040722,-0.00022391,-0.07442474,0.0 0445390,-0.00089530,0.00110858,-0.00035381,-0.00070510,-0.00363222,-0. 00399773,-0.00003515,-0.00018988,-0.00141032,-0.00260239,0.00236901,0. 01753154,0.02408887,0.17102459,0.00001111,-0.00003835,-0.00045193,0.00 027613,-0.00004676,-0.00045569,0.00001155,-0.00000281,0.00013550,-0.00 012250,0.00004835,0.00007386,-0.00421423,-0.02181396,-0.01875532,-0.00 019510,-0.00026866,-0.00021701,0.00512655,-0.12967873,-0.06128015,0.00 205246,0.00208222,0.00073339,-0.00262970,-0.00207956,-0.00013724,-0.00 047112,0.01095549,0.01406671,0.00036598,-0.01523062,-0.01670033,-0.095 91270,0.84217773,0.00000423,0.00046023,-0.00132730,-0.00046285,0.00045 569,0.00363214,0.00021278,-0.00025429,-0.00010984,-0.00021875,0.000197 38,-0.00009198,-0.00732887,-0.00648332,0.00320339,0.00048574,-0.000352 12,-0.00103587,0.00177581,-0.05401009,-0.17624368,0.00107436,0.0005270 1,-0.00009039,0.00217115,0.00195158,0.00102320,0.00005170,-0.01935094, -0.02579199,0.00024949,-0.00133393,0.00018236,0.05174638,-0.04931349,0 .58171785,0.00002489,-0.00003329,-0.00006508,0.00005323,0.00001111,-0. 00000423,0.00000799,-0.00003083,-0.00000454,-0.00003605,-0.00002267,0. 00001471,-0.00090262,-0.00111496,0.00006093,-0.00001235,0.00010542,-0. 00011724,0.00626756,0.00177407,0.00094281,0.00066459,0.00043800,0.0001 8638,0.00027440,-0.00029450,-0.00018562,-0.00052152,-0.00044488,-0.000 28226,0.00006181,-0.00016583,-0.00036336,-0.05820988,0.07088045,-0.011 00489,0.12312465,-0.00003329,-0.00007699,0.00025338,-0.00016183,-0.000 03835,-0.00046023,-0.00003161,0.00005034,0.00000353,0.00007226,-0.0000 2931,0.00001557,0.00315988,0.00191744,-0.00048593,0.00000885,-0.000104 63,0.00018648,0.00319921,-0.02482865,-0.00547571,-0.00076001,-0.000100 71,-0.00010271,-0.00064161,-0.00009646,0.00017810,-0.00016540,0.001319 68,0.00172300,-0.00068290,0.00007636,-0.00096103,0.07105136,-0.5572844 1,0.02953934,-0.10005416,0.85303950,0.00006508,-0.00025338,0.00059287, 0.00017925,0.00045193,-0.00132730,-0.00012554,0.00013286,0.00003154,0. 00011013,-0.00008452,0.00005315,0.00181629,-0.00181603,-0.00300227,-0. 00024090,-0.00009709,0.00063111,0.00311626,-0.02847383,0.00447027,-0.0 0024829,0.00033188,0.00021162,-0.00113618,-0.00091853,-0.00003413,0.00 028188,-0.00143282,0.00167437,0.00060404,-0.00337937,-0.00312541,-0.01 080221,0.02725060,-0.11518803,0.05440478,0.00055898,0.63933343,-0.0000 1235,0.00000885,0.00024090,0.00009568,-0.00019510,-0.00048574,-0.00007 394,0.00006959,0.00001812,0.00005236,0.00001901,-0.00001527,0.00026826 ,0.00066774,0.00052580,-0.00040104,-0.00067623,0.00019903,0.00232810,0 .00061509,0.00070442,-0.00012297,-0.00003690,-0.00010580,0.00004911,0. 00002752,0.00012310,0.00180969,0.00016321,0.00038365,0.00039150,-0.000 76446,-0.00049336,-0.04753407,0.01910976,-0.03853742,0.00482039,0.0023 7110,-0.00493865,0.03402846,0.00010542,-0.00010463,0.00009709,-0.00040 722,-0.00026866,0.00035212,-0.00000257,0.00001370,-0.00002125,-0.00000 981,-0.00001917,-0.00000373,0.00006383,0.00072461,0.00063687,-0.000676 23,-0.00097804,-0.00015927,-0.00273653,0.01038551,-0.01786272,-0.00006 816,-0.00004624,-0.00000229,0.00014707,0.00002269,0.00016302,-0.000066 92,-0.00222541,-0.00362137,0.00034635,0.00070950,0.00080182,0.01897010 ,-0.10235110,0.09657439,0.00574806,-0.01200611,0.03145946,-0.02250095, 0.11018309,0.00011724,-0.00018648,0.00063111,0.00022391,0.00021701,-0. 00103587,-0.00016423,0.00014066,0.00002126,0.00009684,-0.00004243,0.00 001856,0.00043046,0.00045549,-0.00013742,-0.00019903,0.00015927,0.0010 2371,-0.00360025,0.01183491,-0.01951563,-0.00009560,-0.00001450,0.0000 1707,-0.00014665,-0.00022666,0.00018156,-0.00009785,-0.00362898,-0.002 94893,0.00045630,-0.00009210,0.00080770,-0.03871223,0.10026536,-0.2750 2128,-0.00055691,-0.00065342,0.00038433,0.04242856,-0.10813869,0.29279 277,0.00000799,-0.00003161,0.00012554,-0.00002346,0.00001155,-0.000212 78,-0.00004051,0.00003007,0.00000138,0.00004925,0.00000173,0.00000311, 0.00047721,-0.00089415,-0.00072507,-0.00007394,-0.00000257,0.00016423, -0.00819095,-0.00144776,0.00022924,-0.00001816,-0.00005977,-0.00006817 ,-0.00028560,-0.00025638,0.00002219,0.00025007,0.00007048,0.00041836,0 .00007321,0.00114264,0.00051800,0.00444562,0.00262870,-0.00396437,-0.0 4143416,0.02119941,-0.03805012,0.01181928,0.00233573,-0.00118129,0.031 15057,-0.00003083,0.00005034,-0.00013286,-0.00003394,-0.00000281,0.000 25429,0.00003007,-0.00002259,-0.00000540,-0.00001107,0.00002020,-0.000 00333,0.00007554,-0.00011539,-0.00032667,0.00006959,0.00001370,-0.0001 4066,-0.00121244,0.00149530,0.00244226,-0.00006252,-0.00003724,0.00000 728,-0.00005882,-0.00006203,-0.00001612,0.00002794,0.00008054,-0.00135 820,-0.00007478,0.00036750,-0.00012531,0.00530330,-0.01125169,0.030159 80,0.02117134,-0.11363650,0.10635594,0.00229352,-0.00503208,-0.0003266 0,-0.02484506,0.11810176,0.00000454,-0.00000353,0.00003154,0.00000139, -0.00013550,-0.00010984,-0.00000138,0.00000540,0.00001163,-0.00000495, -0.00000160,-0.00000358,-0.00007884,0.00018313,0.00029648,-0.00001812, 0.00002125,0.00002126,0.00103690,-0.00150360,0.00112528,0.00004553,0.0 0003706,-0.00001724,0.00009283,0.00007051,-0.00000329,-0.00000488,0.00 064494,0.00065843,-0.00001650,-0.00018458,0.00007473,-0.00056107,0.000 65351,-0.00001148,-0.03863149,0.10990057,-0.27400715,-0.00100169,-0.00 015950,0.00149250,0.04257869,-0.12146538,0.28691863,-0.00003605,0.0000 7226,-0.00011013,-0.00002200,-0.00012250,0.00021875,0.00004925,-0.0000 1107,0.00000495,-0.00003791,0.00001634,-0.00001641,-0.00068463,0.00167 811,0.00204551,0.00005236,-0.00000981,-0.00009684,0.01378673,0.0018108 3,-0.00154296,-0.00018446,-0.00001413,0.00007086,0.00057008,0.00061228 ,0.00002170,-0.00017955,-0.00001212,-0.00004643,-0.00034628,-0.0018194 2,-0.00162751,0.00270154,0.00308266,0.00374553,-0.03418294,0.00146876, -0.00503583,-0.00751845,-0.00124816,0.00100073,0.00179359,-0.00264181, -0.00344098,0.02423872,-0.00002267,-0.00002931,0.00008452,-0.00004473, 0.00004835,-0.00019738,0.00000173,0.00002020,0.00000160,0.00001634,-0. 00002969,0.00001586,0.00041164,-0.00012760,-0.00052839,0.00001901,-0.0 0001917,0.00004243,0.00263888,-0.00291121,0.00301590,-0.00011321,0.000 01254,0.00006876,-0.00026145,-0.00016441,0.00001988,-0.00007341,0.0002 7773,-0.00003609,-0.00002482,-0.00097508,-0.00100018,-0.00066305,-0.01 521714,-0.02876722,0.00203268,-0.14820121,-0.13008608,-0.00117174,0.00 099234,0.00023715,0.00011701,0.01003097,0.01193733,-0.00286221,0.15629 269,-0.00001471,-0.00001557,0.00005315,-0.00008504,-0.00007386,-0.0000 9198,-0.00000311,0.00000333,-0.00000358,0.00001641,-0.00001586,0.00000 959,0.00020937,-0.00024362,-0.00000206,0.00001527,0.00000373,0.0000185 6,-0.00126538,0.00062065,0.00071144,0.00004516,0.00002942,-0.00002685, -0.00003318,-0.00003992,0.00000552,-0.00003083,0.00013333,0.00063072,- 0.00007040,-0.00007088,0.00034019,-0.00029404,0.00413223,0.00515291,-0 .00439399,-0.13421992,-0.25069842,0.00095435,-0.00011595,0.00128859,0. 00014108,-0.01531902,-0.01647790,0.00480905,0.14519192,0.25909011||-0. 00000793,0.00002169,0.00000031,-0.00000754,-0.00002102,0.00001665,0.00 000539,-0.00000373,-0.00000080,0.00000997,-0.00000909,0.00000035,0.000 01723,0.00001839,-0.00001847,0.00000484,0.00000065,0.00000226,-0.00001 723,-0.00001839,-0.00001847,0.00000999,0.00000123,0.00000148,-0.000002 32,-0.00000881,-0.00000180,0.00000232,0.00000881,-0.00000180,-0.000009 99,-0.00000123,0.00000148,0.00000754,0.00002102,0.00001665,0.00000793, -0.00002169,0.00000031,-0.00000484,-0.00000065,0.00000226,-0.00000539, 0.00000373,-0.00000080,-0.00000997,0.00000909,0.00000035|||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:11:06 2014.