Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5820. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\CYCLOHEXADIENE_freq_631G.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; ----------------------- cyclohexadiene_opt_631g ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.04711 0.7321 1.26022 C -0.04711 1.42581 0.11372 C -0.29578 0.71088 -1.19532 C 0.29578 -0.71088 -1.19532 C 0.04711 -1.42581 0.11372 C -0.04711 -0.7321 1.26022 H 0.17489 1.24479 2.21101 H -0.0124 2.51311 0.11617 H -1.38548 0.65715 -1.36202 H 1.38548 -0.65715 -1.36202 H 0.0124 -2.51311 0.11617 H -0.17489 -1.24479 2.21101 H 0.10982 1.28461 -2.03695 H -0.10982 -1.28461 -2.03695 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 0.047108 0.732097 1.260224 2 6 0 -0.047108 1.425814 0.113724 3 6 0 -0.295778 0.710882 -1.195317 4 6 0 0.295778 -0.710882 -1.195317 5 6 0 0.047108 -1.425814 0.113724 6 6 0 -0.047108 -0.732097 1.260224 7 1 0 0.174888 1.244787 2.211011 8 1 0 -0.012402 2.513109 0.116169 9 1 0 -1.385481 0.657150 -1.362023 10 1 0 1.385481 -0.657150 -1.362023 11 1 0 0.012402 -2.513109 0.116169 12 1 0 -0.174888 -1.244787 2.211011 13 1 0 0.109824 1.284612 -2.036945 14 1 0 -0.109824 -1.284612 -2.036945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.479456 1.512135 0.000000 4 C 2.858970 2.529156 1.539919 0.000000 5 C 2.443572 2.853184 2.529156 1.512135 0.000000 6 C 1.467222 2.443572 2.858970 2.479456 1.343347 7 H 1.087738 2.116758 3.479892 3.929673 3.398095 8 H 2.117642 1.087852 2.246847 3.494151 3.939373 9 H 2.988998 2.135396 1.103690 2.173921 2.927265 10 H 3.255369 2.927265 2.173921 1.103690 2.135396 11 H 3.441138 3.939373 3.494151 2.246847 1.087852 12 H 2.204847 3.398095 3.929673 3.479892 2.116758 13 H 3.343730 2.161005 1.096365 2.173686 3.460595 14 H 3.868212 3.460595 2.173686 1.096365 2.161005 6 7 8 9 10 6 C 0.000000 7 H 2.204847 0.000000 8 H 3.441138 2.456030 0.000000 9 H 3.255369 3.942923 2.741347 0.000000 10 H 2.988998 4.224864 3.766918 3.066857 0.000000 11 H 2.117642 4.305409 5.026279 3.766918 2.741347 12 H 1.087738 2.514025 4.305409 4.224864 3.942923 13 H 3.868212 4.248641 2.481944 1.756464 2.419351 14 H 3.343730 4.952176 4.366701 2.419351 1.756464 11 12 13 14 11 H 0.000000 12 H 2.456030 0.000000 13 H 4.366701 4.952176 0.000000 14 H 2.481944 4.248641 2.578596 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.047108 0.732097 1.260224 2 6 0 -0.047108 1.425814 0.113724 3 6 0 -0.295778 0.710882 -1.195317 4 6 0 0.295778 -0.710882 -1.195317 5 6 0 0.047108 -1.425814 0.113724 6 6 0 -0.047108 -0.732097 1.260224 7 1 0 0.174888 1.244787 2.211011 8 1 0 -0.012402 2.513109 0.116169 9 1 0 -1.385481 0.657150 -1.362023 10 1 0 1.385481 -0.657150 -1.362023 11 1 0 0.012402 -2.513109 0.116169 12 1 0 -0.174888 -1.244787 2.211011 13 1 0 0.109824 1.284612 -2.036945 14 1 0 -0.109824 -1.284612 -2.036945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540841 5.0412234 2.6734990 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5538069836 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418910710 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=24143172. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.57D+01 6.51D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D+01 1.22D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 6.37D-01 1.15D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.80D-03 8.29D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 7.08D-06 3.43D-04. 21 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 8.61D-09 1.33D-05. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 1.09D-11 6.82D-07. 3 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.24D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 148 with 24 vectors. Isotropic polarizability for W= 0.000000 57.72 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) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48279 -0.43744 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36469 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13982 0.14116 Alpha virt. eigenvalues -- 0.15340 0.16862 0.17384 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26987 0.34211 0.40903 Alpha virt. eigenvalues -- 0.48251 0.48784 0.53091 0.55212 0.58243 Alpha virt. eigenvalues -- 0.58619 0.60163 0.60871 0.63738 0.64306 Alpha virt. eigenvalues -- 0.64848 0.66197 0.72431 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83400 0.85029 0.85171 0.86529 0.87672 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94334 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06358 1.06655 1.08588 1.16687 1.25058 Alpha virt. eigenvalues -- 1.34561 1.38553 1.41056 1.50912 1.51732 Alpha virt. eigenvalues -- 1.57948 1.59781 1.70380 1.72746 1.85268 Alpha virt. eigenvalues -- 1.86128 1.90184 1.93383 1.94352 2.00719 Alpha virt. eigenvalues -- 2.03637 2.05507 2.18123 2.18774 2.22662 Alpha virt. eigenvalues -- 2.23829 2.32802 2.38322 2.38947 2.52021 Alpha virt. eigenvalues -- 2.53032 2.55999 2.60922 2.67919 2.69187 Alpha virt. eigenvalues -- 2.74435 2.94605 3.17507 4.09913 4.16101 Alpha virt. eigenvalues -- 4.17200 4.37317 4.38664 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826614 0.665124 -0.035382 -0.027388 -0.032205 0.435945 2 C 0.665124 4.933961 0.371959 -0.028039 -0.039805 -0.032205 3 C -0.035382 0.371959 5.031221 0.372855 -0.028039 -0.027388 4 C -0.027388 -0.028039 0.372855 5.031221 0.371959 -0.035382 5 C -0.032205 -0.039805 -0.028039 0.371959 4.933961 0.665124 6 C 0.435945 -0.032205 -0.027388 -0.035382 0.665124 4.826614 7 H 0.361587 -0.050023 0.006484 -0.000093 0.005829 -0.047879 8 H -0.035841 0.361436 -0.051551 0.003779 0.000276 0.005071 9 H -0.007367 -0.041261 0.359878 -0.036866 0.001461 0.003804 10 H 0.003804 0.001461 -0.036866 0.359878 -0.041261 -0.007367 11 H 0.005071 0.000276 0.003779 -0.051551 0.361436 -0.035841 12 H -0.047879 0.005829 -0.000093 0.006484 -0.050023 0.361587 13 H 0.003136 -0.029599 0.364917 -0.032880 0.003793 0.000776 14 H 0.000776 0.003793 -0.032880 0.364917 -0.029599 0.003136 7 8 9 10 11 12 1 C 0.361587 -0.035841 -0.007367 0.003804 0.005071 -0.047879 2 C -0.050023 0.361436 -0.041261 0.001461 0.000276 0.005829 3 C 0.006484 -0.051551 0.359878 -0.036866 0.003779 -0.000093 4 C -0.000093 0.003779 -0.036866 0.359878 -0.051551 0.006484 5 C 0.005829 0.000276 0.001461 -0.041261 0.361436 -0.050023 6 C -0.047879 0.005071 0.003804 -0.007367 -0.035841 0.361587 7 H 0.614998 -0.008031 -0.000178 0.000007 -0.000167 -0.005110 8 H -0.008031 0.600741 0.002536 0.000034 0.000013 -0.000167 9 H -0.000178 0.002536 0.606518 0.006694 0.000034 0.000007 10 H 0.000007 0.000034 0.006694 0.606518 0.002536 -0.000178 11 H -0.000167 0.000013 0.000034 0.002536 0.600741 -0.008031 12 H -0.005110 -0.000167 0.000007 -0.000178 -0.008031 0.614998 13 H -0.000148 -0.004151 -0.037783 -0.006995 -0.000140 0.000009 14 H 0.000009 -0.000140 -0.006995 -0.037783 -0.004151 -0.000148 13 14 1 C 0.003136 0.000776 2 C -0.029599 0.003793 3 C 0.364917 -0.032880 4 C -0.032880 0.364917 5 C 0.003793 -0.029599 6 C 0.000776 0.003136 7 H -0.000148 0.000009 8 H -0.004151 -0.000140 9 H -0.037783 -0.006995 10 H -0.006995 -0.037783 11 H -0.000140 -0.004151 12 H 0.000009 -0.000148 13 H 0.599568 -0.000070 14 H -0.000070 0.599568 Mulliken charges: 1 1 C -0.115995 2 C -0.122910 3 C -0.298894 4 C -0.298894 5 C -0.122910 6 C -0.115995 7 H 0.122716 8 H 0.125996 9 H 0.149519 10 H 0.149519 11 H 0.125996 12 H 0.122716 13 H 0.139568 14 H 0.139568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006721 2 C 0.003086 3 C -0.009808 4 C -0.009808 5 C 0.003086 6 C 0.006721 APT charges: 1 1 C 0.000993 2 C -0.029361 3 C 0.103889 4 C 0.103889 5 C -0.029361 6 C 0.000993 7 H 0.001361 8 H -0.002506 9 H -0.043371 10 H -0.043371 11 H -0.002506 12 H 0.001361 13 H -0.031005 14 H -0.031005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002353 2 C -0.031867 3 C 0.029513 4 C 0.029513 5 C -0.031867 6 C 0.002353 Electronic spatial extent (au): = 508.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5967 YY= -34.5299 ZZ= -34.2371 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8088 YY= 1.2580 ZZ= 1.5508 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8032 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1233 XYZ= 0.4646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9509 YYYY= -293.0884 ZZZZ= -305.9195 XXXY= 9.2109 XXXZ= 0.0000 YYYX= 11.3190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6854 XXZZ= -65.9138 YYZZ= -101.4223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8260 N-N= 2.185538069836D+02 E-N=-9.768969351947D+02 KE= 2.310701598940D+02 Symmetry A KE= 1.181159351416D+02 Symmetry B KE= 1.129542247524D+02 Exact polarizability: 34.701 -1.130 69.249 0.000 0.000 69.206 Approx polarizability: 51.045 -1.817 105.368 0.000 0.000 104.996 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 --- -23.1391 -8.0873 -0.0006 0.0005 0.0006 18.9842 Low frequencies --- 189.2260 300.7898 481.0051 Diagonal vibrational polarizability: 4.0918606 1.0355964 0.9973857 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 B Frequencies -- 189.2252 300.7892 481.0050 Red. masses -- 1.7785 2.2153 2.7387 Frc consts -- 0.0375 0.1181 0.3733 IR Inten -- 0.5356 0.7515 5.2707 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.02 -0.13 0.02 0.02 0.03 0.11 0.11 2 6 0.05 -0.01 -0.02 0.18 0.01 0.00 -0.06 0.04 0.09 3 6 -0.13 -0.06 0.04 -0.04 -0.02 0.05 0.08 -0.13 0.13 4 6 0.13 0.06 0.04 -0.04 -0.02 -0.05 0.08 -0.13 -0.13 5 6 -0.05 0.01 -0.02 0.18 0.01 0.00 -0.06 0.04 -0.09 6 6 -0.09 0.01 -0.02 -0.13 0.02 -0.02 0.03 0.11 -0.11 7 1 0.24 -0.02 -0.04 -0.13 -0.02 0.04 -0.15 0.04 0.17 8 1 0.17 -0.01 -0.06 0.45 0.00 -0.05 -0.35 0.05 -0.04 9 1 -0.16 -0.30 0.29 -0.08 -0.09 0.34 0.06 -0.32 0.30 10 1 0.16 0.30 0.29 -0.08 -0.09 -0.34 0.06 -0.32 -0.30 11 1 -0.17 0.01 -0.06 0.45 0.00 0.05 -0.35 0.05 0.04 12 1 -0.24 0.02 -0.04 -0.13 -0.02 -0.04 -0.15 0.04 -0.17 13 1 -0.41 -0.03 -0.07 -0.29 -0.03 -0.07 -0.18 -0.01 0.09 14 1 0.41 0.03 -0.07 -0.29 -0.03 0.07 -0.18 -0.01 -0.09 4 5 6 A A B Frequencies -- 519.5535 572.5565 675.0039 Red. masses -- 2.1641 5.3977 1.2790 Frc consts -- 0.3442 1.0425 0.3433 IR Inten -- 0.2271 0.1720 51.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.00 0.03 0.03 -0.21 0.03 -0.04 -0.05 2 6 -0.15 -0.01 0.03 -0.03 0.33 0.00 0.06 0.00 -0.04 3 6 -0.01 0.02 -0.01 0.03 0.06 0.19 0.00 0.04 -0.02 4 6 0.01 -0.02 -0.01 -0.03 -0.06 0.19 0.00 0.04 0.02 5 6 0.15 0.01 0.03 0.03 -0.33 0.00 0.06 0.00 0.04 6 6 -0.17 0.01 0.00 -0.03 -0.03 -0.21 0.03 -0.04 0.05 7 1 0.52 -0.04 -0.04 -0.04 -0.22 -0.06 -0.44 0.04 -0.03 8 1 0.02 -0.01 0.01 -0.22 0.34 0.07 -0.45 0.01 0.10 9 1 0.04 0.07 -0.31 0.03 0.07 0.18 -0.03 0.02 0.19 10 1 -0.04 -0.07 -0.31 -0.03 -0.07 0.18 -0.03 0.02 -0.19 11 1 -0.02 0.01 0.01 0.22 -0.34 0.07 -0.45 0.01 -0.10 12 1 -0.52 0.04 -0.04 0.04 0.22 -0.06 -0.44 0.04 0.03 13 1 0.22 0.07 0.13 0.05 -0.19 0.03 -0.16 0.00 -0.13 14 1 -0.22 -0.07 0.13 -0.05 0.19 0.03 -0.16 0.00 0.13 7 8 9 B A A Frequencies -- 765.7759 781.9126 858.7388 Red. masses -- 1.6602 1.4973 3.3384 Frc consts -- 0.5736 0.5393 1.4505 IR Inten -- 8.0183 0.7776 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.09 0.13 -0.03 -0.01 0.04 0.02 0.08 2 6 -0.08 0.04 -0.02 0.03 -0.05 -0.01 0.02 0.13 0.10 3 6 0.08 0.04 -0.01 0.03 -0.01 0.00 -0.07 0.15 -0.20 4 6 0.08 0.04 0.01 -0.03 0.01 0.00 0.07 -0.15 -0.20 5 6 -0.08 0.04 0.02 -0.03 0.05 -0.01 -0.02 -0.13 0.10 6 6 -0.01 -0.06 0.09 -0.13 0.03 -0.01 -0.04 -0.02 0.08 7 1 0.23 -0.04 -0.13 -0.26 0.01 0.02 -0.05 -0.05 0.14 8 1 0.15 0.03 0.07 -0.62 -0.03 0.07 -0.07 0.15 0.31 9 1 0.07 -0.42 0.22 0.01 0.00 0.10 -0.10 0.03 0.05 10 1 0.07 -0.42 -0.22 -0.01 0.00 0.10 0.10 -0.03 0.05 11 1 0.15 0.03 -0.07 0.62 0.03 0.07 0.07 -0.15 0.31 12 1 0.23 -0.04 0.13 0.26 -0.01 0.02 0.05 0.05 0.14 13 1 -0.33 0.14 -0.13 -0.04 -0.01 -0.03 -0.32 0.27 -0.25 14 1 -0.33 0.14 0.13 0.04 0.01 -0.03 0.32 -0.27 -0.25 10 11 12 B A B Frequencies -- 937.8658 970.9583 972.8005 Red. masses -- 2.2702 2.7669 1.3143 Frc consts -- 1.1765 1.5369 0.7328 IR Inten -- 5.4097 0.6459 2.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.21 0.12 0.08 0.02 0.02 2 6 0.02 0.14 0.08 0.00 0.09 -0.05 -0.07 -0.04 0.01 3 6 -0.03 -0.06 -0.15 0.04 -0.08 -0.03 0.00 0.02 -0.03 4 6 -0.03 -0.06 0.15 -0.04 0.08 -0.03 0.00 0.02 0.03 5 6 0.02 0.14 -0.08 0.00 -0.09 -0.05 -0.07 -0.04 -0.01 6 6 0.02 -0.04 -0.05 -0.05 -0.21 0.12 0.08 0.02 -0.02 7 1 -0.06 -0.24 0.18 0.02 0.39 0.04 -0.51 0.07 0.07 8 1 0.04 0.15 0.24 -0.11 0.11 -0.42 0.44 -0.05 -0.06 9 1 -0.02 -0.16 -0.13 0.05 -0.11 -0.05 0.00 -0.08 -0.02 10 1 -0.02 -0.16 0.13 -0.05 0.11 -0.05 0.00 -0.08 0.02 11 1 0.04 0.15 -0.24 0.11 -0.11 -0.42 0.44 -0.05 0.06 12 1 -0.06 -0.24 -0.18 -0.02 -0.39 0.04 -0.51 0.07 -0.07 13 1 -0.02 -0.34 -0.33 0.04 -0.19 -0.11 -0.05 0.07 -0.02 14 1 -0.02 -0.34 0.33 -0.04 0.19 -0.11 -0.05 0.07 0.02 13 14 15 A B A Frequencies -- 989.6067 1012.6610 1053.6916 Red. masses -- 1.2502 3.2544 2.0011 Frc consts -- 0.7214 1.9663 1.3091 IR Inten -- 0.0467 2.6222 1.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.01 -0.03 0.09 0.17 0.00 -0.02 -0.01 2 6 0.05 -0.01 -0.02 0.02 -0.17 -0.01 -0.10 -0.02 0.01 3 6 0.01 0.02 0.00 0.02 0.09 -0.17 0.18 0.01 -0.02 4 6 -0.01 -0.02 0.00 0.02 0.09 0.17 -0.18 -0.01 -0.02 5 6 -0.05 0.01 -0.02 0.02 -0.17 0.01 0.10 0.02 0.01 6 6 0.09 -0.01 0.01 -0.03 0.09 -0.17 0.00 0.02 -0.01 7 1 0.57 0.00 -0.07 0.30 0.06 0.14 0.14 -0.01 -0.04 8 1 -0.40 0.01 0.04 -0.20 -0.16 0.01 0.15 -0.03 0.02 9 1 0.00 0.04 0.06 -0.01 -0.21 0.09 0.10 -0.12 0.47 10 1 0.00 -0.04 0.06 -0.01 -0.21 -0.09 -0.10 0.12 0.47 11 1 0.40 -0.01 0.04 -0.20 -0.16 -0.01 -0.15 0.03 0.02 12 1 -0.57 0.00 -0.07 0.30 0.06 -0.14 -0.14 0.01 -0.04 13 1 -0.03 0.03 -0.01 -0.27 0.16 -0.26 -0.29 -0.04 -0.28 14 1 0.03 -0.03 -0.01 -0.27 0.16 0.26 0.29 0.04 -0.28 16 17 18 A A B Frequencies -- 1077.6798 1182.3836 1201.0337 Red. masses -- 1.7065 1.0318 1.1379 Frc consts -- 1.1677 0.8499 0.9671 IR Inten -- 2.0787 0.0085 4.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 2 6 -0.03 -0.05 -0.05 0.00 -0.01 0.00 -0.06 0.00 0.00 3 6 -0.02 0.13 0.06 -0.02 0.02 0.01 0.05 0.00 -0.01 4 6 0.02 -0.13 0.06 0.02 -0.02 0.01 0.05 0.00 0.01 5 6 0.03 0.05 -0.05 0.00 0.01 0.00 -0.06 0.00 0.00 6 6 -0.01 -0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 1 -0.07 0.34 -0.16 0.00 0.39 -0.22 0.06 -0.07 0.04 8 1 0.05 -0.05 -0.16 0.04 -0.02 0.42 0.07 -0.01 -0.14 9 1 -0.06 0.25 0.21 -0.01 -0.01 -0.05 -0.04 0.47 0.37 10 1 0.06 -0.25 0.21 0.01 0.01 -0.05 -0.04 0.47 -0.37 11 1 -0.05 0.05 -0.16 -0.04 0.02 0.42 0.07 -0.01 0.14 12 1 0.07 -0.34 -0.16 0.00 -0.39 -0.22 0.06 -0.07 -0.04 13 1 -0.12 0.37 0.18 0.06 -0.30 -0.16 -0.03 -0.23 -0.20 14 1 0.12 -0.37 0.18 -0.06 0.30 -0.16 -0.03 -0.23 0.20 19 20 21 B A B Frequencies -- 1213.3780 1280.4549 1369.6031 Red. masses -- 1.1002 1.2125 1.2875 Frc consts -- 0.9543 1.1712 1.4229 IR Inten -- 0.9605 5.0088 0.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.01 -0.04 0.00 -0.04 0.02 2 6 0.01 0.03 -0.04 0.02 0.03 0.03 0.01 -0.01 0.05 3 6 0.00 0.02 0.00 0.05 -0.06 -0.01 -0.01 0.07 0.05 4 6 0.00 0.02 0.00 -0.05 0.06 -0.01 -0.01 0.07 -0.05 5 6 0.01 0.03 0.04 -0.02 -0.03 0.03 0.01 -0.01 -0.05 6 6 0.01 -0.03 -0.02 0.00 -0.01 -0.04 0.00 -0.04 -0.02 7 1 -0.03 -0.37 0.21 -0.02 0.19 -0.13 0.01 0.30 -0.16 8 1 -0.08 0.04 -0.53 0.00 0.02 0.20 -0.04 -0.01 -0.33 9 1 0.01 -0.07 -0.06 0.08 -0.36 -0.10 0.03 -0.19 -0.12 10 1 0.01 -0.07 0.06 -0.08 0.36 -0.10 0.03 -0.19 0.12 11 1 -0.08 0.04 0.53 0.00 -0.02 0.20 -0.04 -0.01 0.33 12 1 -0.03 -0.37 -0.21 0.02 -0.19 -0.13 0.01 0.30 0.16 13 1 -0.03 0.12 0.05 -0.04 0.42 0.27 0.06 -0.39 -0.23 14 1 -0.03 0.12 -0.05 0.04 -0.42 0.27 0.06 -0.39 0.23 22 23 24 A B A Frequencies -- 1379.1238 1418.4018 1456.0223 Red. masses -- 1.5626 1.5839 1.6809 Frc consts -- 1.7511 1.8775 2.0996 IR Inten -- 2.7650 1.4598 0.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.06 -0.01 0.01 0.14 0.01 2 6 0.01 -0.03 -0.03 -0.02 -0.04 -0.09 -0.02 -0.04 -0.10 3 6 0.01 0.14 0.05 0.00 0.06 0.10 0.00 0.00 0.01 4 6 -0.01 -0.14 0.05 0.00 0.06 -0.10 0.00 0.00 0.01 5 6 -0.01 0.03 -0.03 -0.02 -0.04 0.09 0.02 0.04 -0.10 6 6 0.00 0.01 0.02 0.01 0.06 0.01 -0.01 -0.14 0.01 7 1 -0.02 -0.08 0.06 0.00 -0.38 0.22 0.00 -0.35 0.28 8 1 -0.02 -0.02 -0.13 0.04 -0.05 0.30 0.07 -0.04 0.48 9 1 0.09 -0.59 -0.26 0.04 -0.13 -0.11 0.00 -0.01 0.10 10 1 -0.09 0.59 -0.26 0.04 -0.13 0.11 0.00 0.01 0.10 11 1 0.02 0.02 -0.13 0.04 -0.05 -0.30 -0.07 0.04 0.48 12 1 0.02 0.08 0.06 0.00 -0.38 -0.22 0.00 0.35 0.28 13 1 0.00 -0.10 -0.12 0.06 -0.35 -0.16 0.06 0.05 0.08 14 1 0.00 0.10 -0.12 0.06 -0.35 0.16 -0.06 -0.05 0.08 25 26 27 B A A Frequencies -- 1499.3175 1510.8591 1659.6806 Red. masses -- 1.0807 1.1066 7.0625 Frc consts -- 1.4314 1.4883 11.4619 IR Inten -- 1.7257 2.1683 1.6193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.27 -0.25 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.16 0.33 3 6 0.03 -0.03 0.04 -0.03 0.02 -0.05 -0.02 0.03 -0.03 4 6 0.03 -0.03 -0.04 0.03 -0.02 -0.05 0.02 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.16 0.33 6 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.27 -0.25 7 1 0.00 0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.17 -0.04 8 1 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.06 -0.19 -0.24 9 1 0.07 0.25 -0.42 -0.08 -0.22 0.43 0.01 -0.02 -0.10 10 1 0.07 0.25 0.42 0.08 0.22 0.43 -0.01 0.02 -0.10 11 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.06 0.19 -0.24 12 1 0.00 0.03 0.01 0.00 -0.02 -0.02 0.03 0.17 -0.04 13 1 -0.47 0.07 -0.16 0.48 -0.07 0.15 -0.06 -0.20 -0.21 14 1 -0.47 0.07 0.16 -0.48 0.07 0.15 0.06 0.20 -0.21 28 29 30 B A B Frequencies -- 1724.6762 2980.1912 2991.3577 Red. masses -- 5.3643 1.0749 1.0700 Frc consts -- 9.4011 5.6249 5.6411 IR Inten -- 0.5275 14.8522 63.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.04 -0.05 0.00 -0.01 -0.05 0.00 -0.02 4 6 0.00 -0.01 -0.04 0.05 0.00 -0.01 -0.05 0.00 0.02 5 6 -0.03 0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.16 0.25 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.01 -0.01 0.08 0.69 0.04 0.10 0.68 0.04 0.09 10 1 -0.01 -0.01 -0.08 -0.69 -0.04 0.10 0.68 0.04 -0.09 11 1 0.06 0.16 -0.25 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 0.04 0.12 -0.04 -0.03 0.04 -0.08 -0.09 0.13 14 1 0.11 0.04 -0.12 0.04 0.03 0.04 -0.08 -0.09 -0.13 31 32 33 B A B Frequencies -- 3076.1703 3076.4811 3167.2342 Red. masses -- 1.0922 1.0859 1.0837 Frc consts -- 6.0892 6.0557 6.4049 IR Inten -- 25.3644 42.0393 0.1799 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 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.00 0.00 0.00 4 6 0.03 0.03 0.04 0.03 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 0.49 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.43 0.00 9 1 -0.16 0.00 -0.03 0.04 0.00 0.02 0.00 0.00 0.00 10 1 -0.16 0.00 0.03 -0.04 0.00 0.02 0.00 0.00 0.00 11 1 0.00 0.04 0.00 0.00 0.04 0.00 -0.01 -0.43 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 -0.49 13 1 -0.26 -0.36 0.52 0.27 0.37 -0.54 -0.01 -0.01 0.02 14 1 -0.26 -0.36 -0.52 -0.27 -0.37 -0.54 -0.01 -0.01 -0.02 34 35 36 A B A Frequencies -- 3174.3537 3188.8650 3198.1499 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4466 6.5691 6.6206 IR Inten -- 7.4462 58.2913 23.4229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.01 0.04 -0.01 -0.02 -0.05 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 6 6 0.00 -0.02 0.03 0.00 0.01 -0.04 0.01 0.02 -0.05 7 1 -0.05 -0.20 -0.36 -0.05 -0.20 -0.37 0.07 0.27 0.50 8 1 0.02 0.57 0.00 -0.02 -0.56 0.00 0.01 0.41 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.02 -0.57 0.00 -0.02 -0.56 0.00 -0.01 -0.41 0.00 12 1 0.05 0.20 -0.36 -0.05 -0.20 0.37 -0.07 -0.27 0.50 13 1 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.02 14 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.08571 357.99668 675.04840 X 0.00000 -0.07915 0.99686 Y 0.00000 0.99686 0.07915 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24256 0.24194 0.12831 Rotational constants (GHZ): 5.05408 5.04122 2.67350 Zero-point vibrational energy 322438.8 (Joules/Mol) 77.06473 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.25 432.77 692.06 747.52 823.78 (Kelvin) 971.18 1101.78 1125.00 1235.53 1349.38 1396.99 1399.64 1423.82 1456.99 1516.03 1550.54 1701.18 1728.02 1745.78 1842.29 1970.55 1984.25 2040.76 2094.89 2157.18 2173.79 2387.91 2481.42 4287.83 4303.89 4425.92 4426.36 4556.94 4567.18 4588.06 4601.42 Zero-point correction= 0.122810 (Hartree/Particle) Thermal correction to Energy= 0.127989 Thermal correction to Enthalpy= 0.128933 Thermal correction to Gibbs Free Energy= 0.095207 Sum of electronic and zero-point Energies= -233.296100 Sum of electronic and thermal Energies= -233.290922 Sum of electronic and thermal Enthalpies= -233.289978 Sum of electronic and thermal Free Energies= -233.323704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.314 19.964 70.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.537 14.002 7.345 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.413 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.161429D-43 -43.792019 -100.834849 Total V=0 0.497453D+13 12.696752 29.235351 Vib (Bot) 0.109037D-55 -55.962428 -128.858253 Vib (Bot) 1 0.105798D+01 0.024478 0.056363 Vib (Bot) 2 0.631978D+00 -0.199298 -0.458900 Vib (Bot) 3 0.347403D+00 -0.459167 -1.057271 Vib (Bot) 4 0.310805D+00 -0.507512 -1.168589 Vib (Bot) 5 0.268125D+00 -0.571663 -1.316303 Vib (V=0) 0.336002D+01 0.526342 1.211948 Vib (V=0) 1 0.167018D+01 0.222764 0.512932 Vib (V=0) 2 0.130585D+01 0.115894 0.266855 Vib (V=0) 3 0.110884D+01 0.044870 0.103316 Vib (V=0) 4 0.108873D+01 0.036919 0.085009 Vib (V=0) 5 0.106735D+01 0.028309 0.065183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525787D+05 4.720810 10.870066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075336 0.000003013 -0.000030740 2 6 0.000028675 -0.000080050 0.000041431 3 6 -0.000056587 0.000043466 -0.000028741 4 6 0.000056587 -0.000043466 -0.000028741 5 6 -0.000028675 0.000080050 0.000041431 6 6 0.000075336 -0.000003013 -0.000030740 7 1 0.000026279 -0.000004132 0.000012990 8 1 0.000027057 0.000026415 -0.000016893 9 1 0.000019159 -0.000002233 0.000013581 10 1 -0.000019159 0.000002233 0.000013581 11 1 -0.000027057 -0.000026415 -0.000016893 12 1 -0.000026279 0.000004132 0.000012990 13 1 0.000024054 0.000005050 0.000008371 14 1 -0.000024054 -0.000005050 0.000008371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080050 RMS 0.000034721 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 --- 0.00238 0.00750 0.01774 0.01957 0.03455 Eigenvalues --- 0.03719 0.04805 0.05038 0.05304 0.05447 Eigenvalues --- 0.06016 0.07122 0.07914 0.08128 0.08614 Eigenvalues --- 0.11669 0.12895 0.13850 0.17656 0.18772 Eigenvalues --- 0.19446 0.21317 0.24004 0.35539 0.36218 Eigenvalues --- 0.55927 0.58162 0.68272 0.75529 0.82109 Eigenvalues --- 0.82261 0.83158 0.92880 0.96381 1.33877 Eigenvalues --- 1.43850 Angle between quadratic step and forces= 69.79 degrees. ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 7. TrRot= 0.000000 0.000000 -0.000001 0.000014 0.000000 0.000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.08902 -0.00008 0.00000 -0.00024 -0.00028 0.08874 Y1 1.38346 0.00000 0.00000 -0.00001 -0.00001 1.38345 Z1 2.38148 -0.00003 0.00000 0.00006 0.00006 2.38154 X2 -0.08902 0.00003 0.00000 -0.00006 -0.00013 -0.08915 Y2 2.69440 -0.00008 0.00000 -0.00022 -0.00023 2.69417 Z2 0.21491 0.00004 0.00000 0.00000 0.00000 0.21491 X3 -0.55894 -0.00006 0.00000 -0.00034 -0.00038 -0.55932 Y3 1.34337 0.00004 0.00000 -0.00008 -0.00009 1.34328 Z3 -2.25882 -0.00003 0.00000 -0.00007 -0.00007 -2.25889 X4 0.55894 0.00006 0.00000 0.00034 0.00038 0.55932 Y4 -1.34337 -0.00004 0.00000 0.00008 0.00009 -1.34328 Z4 -2.25882 -0.00003 0.00000 -0.00007 -0.00007 -2.25889 X5 0.08902 -0.00003 0.00000 0.00006 0.00013 0.08915 Y5 -2.69440 0.00008 0.00000 0.00022 0.00023 -2.69417 Z5 0.21491 0.00004 0.00000 0.00000 0.00000 0.21491 X6 -0.08902 0.00008 0.00000 0.00024 0.00028 -0.08874 Y6 -1.38346 0.00000 0.00000 0.00001 0.00001 -1.38345 Z6 2.38148 -0.00003 0.00000 0.00006 0.00006 2.38154 X7 0.33049 0.00003 0.00000 0.00079 0.00073 0.33122 Y7 2.35231 0.00000 0.00000 -0.00008 -0.00008 2.35223 Z7 4.17821 0.00001 0.00000 0.00000 0.00000 4.17820 X8 -0.02344 0.00003 0.00000 0.00078 0.00065 -0.02279 Y8 4.74909 0.00003 0.00000 -0.00017 -0.00017 4.74892 Z8 0.21953 -0.00002 0.00000 -0.00040 -0.00040 0.21913 X9 -2.61818 0.00002 0.00000 -0.00029 -0.00033 -2.61851 Y9 1.24183 0.00000 0.00000 -0.00062 -0.00070 1.24114 Z9 -2.57385 0.00001 0.00000 0.00030 0.00030 -2.57355 X10 2.61818 -0.00002 0.00000 0.00029 0.00033 2.61851 Y10 -1.24183 0.00000 0.00000 0.00062 0.00070 -1.24114 Z10 -2.57385 0.00001 0.00000 0.00030 0.00030 -2.57355 X11 0.02344 -0.00003 0.00000 -0.00078 -0.00065 0.02279 Y11 -4.74909 -0.00003 0.00000 0.00017 0.00017 -4.74892 Z11 0.21953 -0.00002 0.00000 -0.00040 -0.00040 0.21913 X12 -0.33049 -0.00003 0.00000 -0.00079 -0.00073 -0.33122 Y12 -2.35231 0.00000 0.00000 0.00008 0.00008 -2.35223 Z12 4.17821 0.00001 0.00000 0.00000 0.00000 4.17820 X13 0.20754 0.00002 0.00000 -0.00043 -0.00050 0.20704 Y13 2.42756 0.00001 0.00000 0.00023 0.00024 2.42780 Z13 -3.84927 0.00001 0.00000 0.00011 0.00011 -3.84916 X14 -0.20754 -0.00002 0.00000 0.00043 0.00050 -0.20704 Y14 -2.42756 -0.00001 0.00000 -0.00023 -0.00024 -2.42780 Z14 -3.84927 0.00001 0.00000 0.00011 0.00011 -3.84916 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-7.668294D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP74|Freq|RB3LYP|6-31G(d)|C6H8|ML4111|20-M ar-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||cyclohexadiene_opt _631g||0,1|C,0.047108,0.732097,1.260224|C,-0.047108,1.425814,0.113724| C,-0.295778,0.710882,-1.195317|C,0.295778,-0.710882,-1.195317|C,0.0471 08,-1.425814,0.113724|C,-0.047108,-0.732097,1.260224|H,0.174888,1.2447 87,2.211011|H,-0.012402,2.513109,0.116169|H,-1.385481,0.65715,-1.36202 3|H,1.385481,-0.65715,-1.362023|H,0.012402,-2.513109,0.116169|H,-0.174 888,-1.244787,2.211011|H,0.109824,1.284612,-2.036945|H,-0.109824,-1.28 4612,-2.036945||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189107|RMS D=7.343e-009|RMSF=3.472e-005|ZeroPoint=0.1228105|Thermal=0.1279886|Dip ole=0.,0.,-0.1487156|DipoleDeriv=-0.1299117,0.0668913,0.026716,0.01168 58,0.1084722,0.0673533,0.0096454,0.2362635,0.0244174,-0.1633969,-0.072 2534,0.1107045,0.0370229,-0.012265,0.0402543,0.058679,-0.0231029,0.087 5778,0.200873,0.0532321,-0.0324529,0.0186769,0.0293248,-0.060147,-0.02 29223,-0.0777394,0.0814704,0.200873,0.0532321,0.0324529,0.0186769,0.02 93247,0.0601471,0.0229223,0.0777394,0.0814704,-0.1633969,-0.0722534,-0 .1107045,0.0370229,-0.012265,-0.0402543,-0.058679,0.0231029,0.0875778, -0.1299117,0.0668913,-0.026716,0.0116858,0.1084722,-0.0673533,-0.00964 54,-0.2362635,0.0244175,0.1167399,-0.0258831,-0.0217664,-0.0134657,-0. 0093766,-0.0737477,-0.0245383,-0.0827577,-0.1032809,0.114421,-0.013196 8,-0.0214482,-0.0076087,-0.1436472,-0.0204843,-0.0092501,-0.0116009,0. 0217096,-0.1705189,0.0341134,-0.0725146,-0.0195039,0.0537938,-0.073644 3,-0.0371337,0.0259215,-0.0133875,-0.1705189,0.0341135,0.0725145,-0.01 95039,0.0537938,0.0736443,0.0371337,-0.0259215,-0.0133875,0.114421,-0. 0131968,0.0214483,-0.0076087,-0.1436472,0.0204843,0.0092501,0.0116009, 0.0217096,0.1167399,-0.0258831,0.0217664,-0.0134657,-0.0093766,0.07374 77,0.0245383,0.0827577,-0.1032809,0.0317936,-0.0429036,0.0718807,-0.02 68074,-0.0263019,0.0873196,0.0394385,0.0875503,-0.0985068,0.0317936,-0 .0429036,-0.0718807,-0.0268074,-0.0263019,-0.0873197,-0.0394385,-0.087 5503,-0.0985068|Polar=34.7010654,-1.1301974,69.2493106,0.,0.,69.206257 4|PG=C02 [X(C6H8)]|NImag=0||0.13443364,0.02131909,0.62226240,0.0672186 2,-0.05658976,0.81356070,-0.05587426,0.01656450,-0.03372024,0.14809890 ,0.01300585,-0.21668441,0.18254743,0.00926514,0.71347559,-0.02925389,0 .16697717,-0.41005622,0.07043779,-0.13320759,0.69213170,0.00319602,-0. 00184266,-0.00715415,-0.07351898,-0.00708460,-0.01623876,0.52994581,0. 00233331,0.01457961,0.01027056,-0.01363007,-0.11818942,-0.04932423,0.0 2394568,0.48175946,-0.01010986,-0.00762968,-0.03337791,-0.01887026,-0. 04758425,-0.17555070,-0.02327055,-0.05098576,0.54174193,-0.00704047,-0 .00028421,-0.00260441,0.00673636,-0.00695166,0.00265771,-0.09760938,0. 04053733,-0.00302149,0.52994581,0.00143983,0.00138746,0.00244812,0.004 19421,-0.02178200,-0.00789780,0.04053733,-0.16328235,-0.00072494,0.023 94568,0.48175946,-0.00179923,0.00426468,-0.00140431,0.00883641,-0.0284 4901,0.00224439,0.00302149,0.00072494,-0.08157717,0.02327055,0.0509857 6,0.54174193,0.00768416,-0.00258269,0.00107083,0.00023292,-0.00134147, -0.00339448,0.00673636,0.00419421,-0.00883641,-0.07351898,-0.01363007, 0.01887026,0.14809890,0.00235954,-0.03573504,-0.02561543,-0.00134147,0 .00058564,-0.00787166,-0.00695166,-0.02178200,0.02844901,-0.00708460,- 0.11818942,0.04758425,0.00926514,0.71347559,0.00026097,-0.02975858,0.0 1108367,0.00339448,0.00787166,-0.00915847,-0.00265771,0.00789780,0.002 24439,0.01623876,0.04932423,-0.17555070,-0.07043779,0.13320759,0.69213 170,-0.06242710,-0.01546950,-0.00171933,0.00768416,0.00235954,-0.00026 097,-0.00704047,0.00143983,0.00179923,0.00319602,0.00233331,0.01010986 ,-0.05587426,0.01300585,0.02925389,0.13443364,-0.01546950,-0.23883058, -0.01553731,-0.00258269,-0.03573504,0.02975858,-0.00028421,0.00138746, -0.00426468,-0.00184266,0.01457961,0.00762968,0.01656450,-0.21668441,- 0.16697717,0.02131909,0.62226240,0.00171933,0.01553731,-0.11105940,-0. 00107083,0.02561543,0.01108367,0.00260441,-0.00244812,-0.00140431,0.00 715415,-0.01027056,-0.03337791,0.03372024,-0.18254743,-0.41005622,-0.0 6721862,0.05658976,0.81356070,-0.04030091,-0.01844482,-0.02924698,0.00 356798,-0.00112189,-0.00234480,0.01228003,0.00046674,-0.00213806,-0.00 044751,-0.00009586,-0.00063133,0.00107996,-0.00106937,0.00025547,0.001 70183,0.00077651,-0.00134340,0.02959357,-0.01815615,-0.12137369,-0.115 59953,0.00263867,0.01203795,0.01693237,-0.00044721,-0.00173702,0.00232 138,-0.00021571,-0.00015127,0.00046561,-0.00096235,-0.00573157,0.00238 655,-0.00307650,-0.01021117,-0.02892398,0.01868219,0.12517559,-0.02962 222,-0.11414375,-0.26847171,-0.00406465,-0.01581455,-0.02164450,-0.000 50803,0.00428014,-0.00109928,-0.00013417,0.00045247,0.00047786,-0.0002 1927,0.00063615,0.00079828,0.00041836,0.00266332,0.00350564,0.03374553 ,0.12291390,0.28614419,0.00570089,0.00160876,0.00139736,-0.03481194,-0 .01023195,-0.00620329,0.00313244,-0.00350247,0.00297993,0.00113846,-0. 00129434,0.00006054,-0.00085614,-0.00047398,-0.00109193,0.01117713,0.0 0026373,-0.00209374,-0.00705882,0.00042360,0.00078986,0.02288917,-0.00 114521,-0.01357228,-0.00284570,-0.00989778,-0.33617209,0.00024712,0.00 080813,-0.00888489,0.00242754,-0.00163755,0.00052770,-0.00236252,0.000 07283,0.00076241,-0.00013098,-0.00029155,0.00113095,0.00350413,0.00039 933,0.00111398,0.00029480,0.01107997,0.35631543,0.00072560,0.03023932, 0.00359533,-0.00425713,-0.00402531,-0.05655908,0.00133172,-0.02592111, 0.00277345,-0.00280054,-0.00112623,-0.00480106,0.00025686,0.00055280,- 0.00057160,-0.00170247,0.00068144,-0.00412392,0.00098363,-0.00026891,0 .00107620,0.00432325,-0.00020642,0.05698113,0.00106682,-0.00383618,0.0 0210737,-0.00311798,-0.00281392,-0.00851433,-0.28237791,-0.01120782,-0 .02952905,-0.01344792,0.00039521,-0.00025315,-0.00032027,-0.00036690,- 0.00121992,0.00020564,0.00259740,0.00072647,0.00004499,0.00002190,-0.0 0013930,-0.00071065,-0.00019015,-0.00078366,0.31072158,-0.00011949,-0. 00058126,-0.00040216,-0.01455753,0.00053751,-0.00368836,-0.01674143,-0 .04958665,-0.00089531,0.03221680,0.00112036,0.00202811,-0.00070711,0.0 0167514,-0.00152058,-0.00200343,-0.00004326,0.00095157,0.00121883,-0.0 0003461,-0.00019275,0.00096259,-0.00049694,-0.00022105,0.01327422,0.05 265100,-0.00044792,-0.00267387,-0.00139939,-0.03014536,-0.00187796,-0. 01029860,-0.03702661,0.00062059,-0.05169026,0.00013932,-0.00038569,-0. 00006208,0.00074126,0.00013880,0.00031556,-0.00089665,-0.00105761,0.00 060215,0.00246984,0.00001625,-0.00048736,0.00035203,-0.00058741,-0.000 35027,0.03809822,0.00544987,0.05734747,0.00020564,0.00259740,-0.000726 47,-0.00032027,-0.00036690,0.00121992,-0.01344792,0.00039521,0.0002531 5,-0.28237791,-0.01120782,0.02952905,-0.00311798,-0.00281392,0.0085143 3,0.00106682,-0.00383618,-0.00210737,-0.00000740,0.00004195,0.00004803 ,-0.00019564,0.00011819,0.00016464,0.00041105,0.00334713,0.00004218,0. 31072158,-0.00200343,-0.00004326,-0.00095157,-0.00070711,0.00167514,0. 00152058,0.03221680,0.00112036,-0.00202811,-0.01674143,-0.04958665,0.0 0089531,-0.01455753,0.00053751,0.00368836,-0.00011949,-0.00058126,0.00 040216,0.00012959,0.00006792,-0.00004689,0.00084652,-0.00001929,-0.000 19959,0.00334713,-0.00634350,-0.00074395,0.01327422,0.05265100,0.00089 665,0.00105761,0.00060215,-0.00074126,-0.00013880,0.00031556,-0.000139 32,0.00038569,-0.00006208,0.03702661,-0.00062059,-0.05169026,0.0301453 6,0.00187796,-0.01029860,0.00044792,0.00267387,-0.00139939,-0.00002864 ,-0.00010598,-0.00001873,0.00002089,-0.00001406,0.00011421,-0.00004218 ,0.00074395,0.00125982,-0.03809822,-0.00544987,0.05734747,0.01117713,0 .00026373,0.00209374,-0.00085614,-0.00047398,0.00109193,0.00113846,-0. 00129434,-0.00006054,0.00313244,-0.00350247,-0.00297993,-0.03481194,-0 .01023195,0.00620329,0.00570089,0.00160876,-0.00139736,0.00030928,0.00 073089,-0.00014515,-0.00160029,0.00002541,0.00021857,-0.00019564,0.000 84652,-0.00002089,-0.00071065,0.00096259,-0.00035203,0.02288917,-0.000 29155,0.00113095,-0.00350413,0.00007283,0.00076241,0.00013098,-0.00163 755,0.00052770,0.00236252,0.00080813,-0.00888489,-0.00242754,-0.009897 78,-0.33617209,-0.00024712,-0.00114521,-0.01357228,0.00284570,0.000030 03,-0.00081957,0.00015434,0.00002541,-0.00009172,0.00001722,0.00011819 ,-0.00001929,0.00001406,-0.00019015,-0.00049694,0.00058741,0.01107997, 0.35631543,0.00170247,-0.00068144,-0.00412392,-0.00025686,-0.00055280, -0.00057160,0.00280054,0.00112623,-0.00480106,-0.00133172,0.02592111,0 .00277345,0.00425713,0.00402531,-0.05655908,-0.00072560,-0.03023932,0. 00359533,-0.00012530,-0.00146123,0.00010185,-0.00021857,-0.00001722,0. 00036270,-0.00016464,0.00019959,0.00011421,0.00078366,0.00022105,-0.00 035027,-0.00432325,0.00020642,0.05698113,0.00170183,0.00077651,0.00134 340,0.00107996,-0.00106937,-0.00025547,-0.00044751,-0.00009586,0.00063 133,0.01228003,0.00046674,0.00213806,0.00356798,-0.00112189,0.00234480 ,-0.04030091,-0.01844482,0.02924698,-0.00054543,0.00025470,0.00013265, 0.00030928,0.00003003,0.00012530,-0.00000740,0.00012959,0.00002864,0.0 0004499,0.00121883,-0.00246984,-0.00705882,0.00039933,-0.00098363,0.02 959357,-0.00307650,-0.01021117,0.02892398,-0.00096235,-0.00573157,-0.0 0238655,-0.00021571,-0.00015127,-0.00046561,-0.00044721,-0.00173702,-0 .00232138,0.00263867,0.01203795,-0.01693237,-0.01815615,-0.12137369,0. 11559953,0.00025470,0.00108601,-0.00062258,0.00073089,-0.00081957,0.00 146123,0.00004195,0.00006792,0.00010598,0.00002190,-0.00003461,-0.0000 1625,0.00042360,0.00111398,0.00026891,0.01868219,0.12517559,-0.0004183 6,-0.00266332,0.00350564,0.00021927,-0.00063615,0.00079828,0.00013417, -0.00045247,0.00047786,0.00050803,-0.00428014,-0.00109928,0.00406465,0 .01581455,-0.02164450,0.02962222,0.11414375,-0.26847171,-0.00013265,0. 00062258,0.00061161,0.00014515,-0.00015434,0.00010185,-0.00004803,0.00 004689,-0.00001873,0.00013930,0.00019275,-0.00048736,-0.00078986,-0.00 029480,0.00107620,-0.03374553,-0.12291390,0.28614419,0.00035489,-0.001 19080,-0.00007519,0.00172366,0.00364676,-0.00825690,-0.08573066,-0.052 34727,0.07779803,0.00374372,0.00876550,-0.01237456,-0.00062437,0.00317 844,0.00068446,0.00012174,0.00052086,-0.00001545,-0.00023181,0.0001020 7,-0.00031182,0.00039605,0.00023471,0.00066135,-0.01347111,-0.01753042 ,0.02592532,0.00119880,-0.00033628,-0.00074060,0.00049006,0.00039366,- 0.00075288,0.00001424,-0.00003804,-0.00001018,0.09197989,-0.00068796,- 0.00213764,-0.00291911,0.00805666,0.01030284,-0.01428354,-0.05145706,- 0.11925803,0.10381012,-0.01084584,-0.01650295,0.02479223,0.00288699,-0 .00508254,-0.00309295,0.00049217,-0.00019110,0.00022539,-0.00106282,0. 00041769,-0.00047755,0.00009477,0.00093721,0.00061327,-0.00127624,-0.0 0099009,0.00122026,-0.00010480,0.00204369,0.00023931,-0.00053351,-0.00 073088,0.00159667,-0.00016317,0.00015976,0.00009707,0.05493654,0.13109 240,-0.00036021,-0.00465678,-0.00304901,0.01047282,0.01623270,-0.02339 762,0.07632999,0.10297960,-0.19924191,-0.00077282,-0.00084616,0.001567 03,0.00023418,-0.00001920,0.00066316,0.00051197,-0.00072109,0.00059437 ,-0.00143224,0.00080984,-0.00099324,-0.00048065,-0.00026801,0.00133784 ,-0.00087504,-0.00253009,0.00415620,-0.00063724,-0.00003031,0.00051126 ,-0.00001917,-0.00011306,0.00006321,0.00003109,0.00010884,-0.00000084, -0.08276713,-0.11138373,0.21780612,0.00012174,0.00052086,0.00001545,-0 .00062437,0.00317844,-0.00068446,0.00374372,0.00876550,0.01237456,-0.0 8573066,-0.05234727,-0.07779803,0.00172366,0.00364676,0.00825690,0.000 35489,-0.00119080,0.00007519,0.00001424,-0.00003804,0.00001018,0.00049 006,0.00039366,0.00075288,0.00119880,-0.00033628,0.00074060,-0.0134711 1,-0.01753042,-0.02592532,0.00039605,0.00023471,-0.00066135,-0.0002318 1,0.00010207,0.00031182,0.00003489,-0.00033574,-0.00023556,0.09197989, 0.00049217,-0.00019110,-0.00022539,0.00288699,-0.00508254,0.00309295,- 0.01084584,-0.01650295,-0.02479223,-0.05145706,-0.11925803,-0.10381012 ,0.00805666,0.01030284,0.01428354,-0.00068796,-0.00213764,0.00291911,- 0.00016317,0.00015976,-0.00009707,-0.00053351,-0.00073088,-0.00159667, -0.00010480,0.00204369,-0.00023931,-0.00127624,-0.00099009,-0.00122026 ,0.00009477,0.00093721,-0.00061327,-0.00106282,0.00041769,0.00047755,- 0.00033574,-0.00006036,0.00043744,0.05493654,0.13109240,-0.00051197,0. 00072109,0.00059437,-0.00023418,0.00001920,0.00066316,0.00077282,0.000 84616,0.00156703,-0.07632999,-0.10297960,-0.19924191,-0.01047282,-0.01 623270,-0.02339762,0.00036021,0.00465678,-0.00304901,-0.00003109,-0.00 010884,-0.00000084,0.00001917,0.00011306,0.00006321,0.00063724,0.00003 031,0.00051126,0.00087504,0.00253009,0.00415620,0.00048065,0.00026801, 0.00133784,0.00143224,-0.00080984,-0.00099324,0.00023556,-0.00043744,- 0.00001659,0.08276713,0.11138373,0.21780612||0.00007534,-0.00000301,0. 00003074,-0.00002868,0.00008005,-0.00004143,0.00005659,-0.00004347,0.0 0002874,-0.00005659,0.00004347,0.00002874,0.00002868,-0.00008005,-0.00 004143,-0.00007534,0.00000301,0.00003074,-0.00002628,0.00000413,-0.000 01299,-0.00002706,-0.00002641,0.00001689,-0.00001916,0.00000223,-0.000 01358,0.00001916,-0.00000223,-0.00001358,0.00002706,0.00002641,0.00001 689,0.00002628,-0.00000413,-0.00001299,-0.00002405,-0.00000505,-0.0000 0837,0.00002405,0.00000505,-0.00000837|||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 23:11:35 2014.