Entering Link 1 = C:\G03W\l1.exe PID= 3988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 27-Feb-2009 ****************************************** %chk=G:/Modelling/Physical/Transition States/dft_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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; --------------------- Freq for Chair TS DFT --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 3 B6 1 A5 4 D4 0 H 3 B7 1 A6 4 D5 0 C 3 B8 1 A7 4 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 11 B12 9 A11 3 D10 0 H 11 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 H 12 B15 9 A14 3 D13 0 Variables: B1 1.09062 B2 1.40873 B3 1.40681 B4 1.08976 B5 1.08853 B6 1.08877 B7 1.08998 B8 2.67059 B9 1.09063 B10 1.40873 B11 1.40689 B12 1.08871 B13 1.08994 B14 1.08982 B15 1.08851 A1 117.62792 A2 119.90934 A3 118.31776 A4 118.01359 A5 117.84396 A6 118.15107 A7 85.00794 A8 108.75809 A9 45.41981 A10 95.25095 A11 117.85647 A12 118.15763 A13 118.31051 A14 118.02132 D1 154.83397 D2 -177.3183 D3 41.43797 D4 -41.78303 D5 177.74172 D6 40.54291 D7 -121.46334 D8 127.87628 D9 0.08723 D10 -106.95325 D11 112.53774 D12 -136.86182 D13 81.89773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0906 calculate D2E/DX2 analytically ! ! B2 1.4087 calculate D2E/DX2 analytically ! ! B3 1.4068 calculate D2E/DX2 analytically ! ! B4 1.0898 calculate D2E/DX2 analytically ! ! B5 1.0885 calculate D2E/DX2 analytically ! ! B6 1.0888 calculate D2E/DX2 analytically ! ! B7 1.09 calculate D2E/DX2 analytically ! ! B8 2.6706 calculate D2E/DX2 analytically ! ! B9 1.0906 calculate D2E/DX2 analytically ! ! B10 1.4087 calculate D2E/DX2 analytically ! ! B11 1.4069 calculate D2E/DX2 analytically ! ! B12 1.0887 calculate D2E/DX2 analytically ! ! B13 1.0899 calculate D2E/DX2 analytically ! ! B14 1.0898 calculate D2E/DX2 analytically ! ! B15 1.0885 calculate D2E/DX2 analytically ! ! A1 117.6279 calculate D2E/DX2 analytically ! ! A2 119.9093 calculate D2E/DX2 analytically ! ! A3 118.3178 calculate D2E/DX2 analytically ! ! A4 118.0136 calculate D2E/DX2 analytically ! ! A5 117.844 calculate D2E/DX2 analytically ! ! A6 118.1511 calculate D2E/DX2 analytically ! ! A7 85.0079 calculate D2E/DX2 analytically ! ! A8 108.7581 calculate D2E/DX2 analytically ! ! A9 45.4198 calculate D2E/DX2 analytically ! ! A10 95.251 calculate D2E/DX2 analytically ! ! A11 117.8565 calculate D2E/DX2 analytically ! ! A12 118.1576 calculate D2E/DX2 analytically ! ! A13 118.3105 calculate D2E/DX2 analytically ! ! A14 118.0213 calculate D2E/DX2 analytically ! ! D1 154.834 calculate D2E/DX2 analytically ! ! D2 -177.3183 calculate D2E/DX2 analytically ! ! D3 41.438 calculate D2E/DX2 analytically ! ! D4 -41.783 calculate D2E/DX2 analytically ! ! D5 177.7417 calculate D2E/DX2 analytically ! ! D6 40.5429 calculate D2E/DX2 analytically ! ! D7 -121.4633 calculate D2E/DX2 analytically ! ! D8 127.8763 calculate D2E/DX2 analytically ! ! D9 0.0872 calculate D2E/DX2 analytically ! ! D10 -106.9533 calculate D2E/DX2 analytically ! ! D11 112.5377 calculate D2E/DX2 analytically ! ! D12 -136.8618 calculate D2E/DX2 analytically ! ! D13 81.8977 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090623 3 6 0 1.248100 0.000000 -0.653265 4 6 0 -1.133303 0.518559 -0.652553 5 1 0 -2.076296 0.546535 -0.107054 6 1 0 -1.268080 0.284147 -1.706963 7 1 0 1.270849 -0.275310 -1.706404 8 1 0 2.114227 -0.374084 -0.107429 9 6 0 0.534686 2.424926 -1.515150 10 1 0 0.535479 2.423769 -2.605776 11 6 0 1.667099 1.901763 -0.860578 12 6 0 -0.712089 2.431598 -0.863336 13 1 0 1.802639 2.142828 0.192416 14 1 0 2.610581 1.876899 -1.405740 15 1 0 -1.579063 2.802189 -1.409884 16 1 0 -0.736620 2.702050 0.190752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090623 0.000000 3 C 1.408726 2.144505 0.000000 4 C 1.406806 2.142882 2.437208 0.000000 5 H 2.149689 2.458482 3.413012 1.089764 0.000000 6 H 2.145341 3.084681 2.742659 1.088528 1.811565 7 H 2.145383 3.084512 1.088767 2.742404 3.799570 8 H 2.149752 2.458703 1.089978 3.411806 4.290456 9 C 2.908924 3.599474 2.670594 2.675911 3.511170 10 H 3.598814 4.452501 3.192927 3.198397 4.072958 11 C 2.671425 3.194230 1.958377 3.130300 4.051844 12 C 2.676768 3.199640 3.130358 1.970170 2.446730 13 H 2.806821 2.940748 2.369473 3.460055 4.205231 14 H 3.509129 4.070591 2.438303 4.053276 5.042149 15 H 3.511905 4.074094 4.051862 2.446880 2.651901 16 H 2.807146 2.941675 3.457246 2.374059 2.555321 6 7 8 9 10 6 H 0.000000 7 H 2.599838 0.000000 8 H 3.798918 1.810460 0.000000 9 C 2.805297 2.805315 3.508716 0.000000 10 H 2.939162 2.938480 4.069664 1.090627 0.000000 11 C 3.456634 2.368983 2.438572 1.408731 2.144474 12 C 2.373263 3.459792 4.053555 1.406895 2.143032 13 H 4.060991 3.120210 2.553789 2.145476 3.084558 14 H 4.203761 2.552897 2.645544 2.149801 2.458699 15 H 2.554505 4.204869 5.042369 2.149731 2.458587 16 H 3.119299 4.061257 4.204621 2.145488 3.084841 11 12 13 14 15 11 C 0.000000 12 C 2.437471 0.000000 13 H 1.088705 2.742600 0.000000 14 H 1.089944 3.412042 1.810411 0.000000 15 H 3.413220 1.089815 3.799741 4.290606 0.000000 16 H 2.742921 1.088507 2.600109 3.799133 1.811567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431430 0.001463 -0.259350 2 1 0 1.824234 0.001421 -1.276780 3 6 0 0.946803 -1.217660 0.253860 4 6 0 0.950279 1.219545 0.254336 5 1 0 1.309645 2.146634 -0.191702 6 1 0 0.811050 1.301041 1.330843 7 1 0 0.813830 -1.298795 1.331426 8 1 0 1.311242 -2.143822 -0.190504 9 6 0 -1.430798 -0.001496 0.259766 10 1 0 -1.822706 -0.002477 1.277545 11 6 0 -0.944545 -1.219695 -0.254115 12 6 0 -0.953037 1.217761 -0.254539 13 1 0 -0.812043 -1.300512 -1.331701 14 1 0 -1.306724 -2.146596 0.190476 15 1 0 -1.314381 2.144003 0.191784 16 1 0 -0.814940 1.299596 -1.331144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150358 4.0775607 2.4614920 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6944080753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556990647 A.U. after 13 cycles Convg = 0.3611D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18671 -10.18669 -10.18647 -10.18644 -10.16939 Alpha occ. eigenvalues -- -10.16931 -0.80673 -0.74800 -0.69970 -0.62944 Alpha occ. eigenvalues -- -0.55630 -0.54152 -0.46977 -0.44884 -0.43228 Alpha occ. eigenvalues -- -0.40012 -0.37181 -0.36445 -0.35741 -0.34724 Alpha occ. eigenvalues -- -0.33438 -0.26471 -0.19317 Alpha virt. eigenvalues -- -0.01162 0.06442 0.10945 0.11175 0.13032 Alpha virt. eigenvalues -- 0.14677 0.15222 0.15430 0.18916 0.19154 Alpha virt. eigenvalues -- 0.19785 0.19915 0.22332 0.30403 0.31671 Alpha virt. eigenvalues -- 0.35213 0.35254 0.50266 0.51147 0.51631 Alpha virt. eigenvalues -- 0.52425 0.57508 0.57649 0.60943 0.62516 Alpha virt. eigenvalues -- 0.63395 0.64880 0.66900 0.74390 0.74793 Alpha virt. eigenvalues -- 0.79540 0.80612 0.81005 0.83896 0.85948 Alpha virt. eigenvalues -- 0.86113 0.87832 0.90606 0.93804 0.94149 Alpha virt. eigenvalues -- 0.94204 0.96043 0.97663 1.04748 1.16457 Alpha virt. eigenvalues -- 1.18030 1.22342 1.24640 1.37569 1.39565 Alpha virt. eigenvalues -- 1.40617 1.52891 1.56453 1.58509 1.71405 Alpha virt. eigenvalues -- 1.73354 1.74593 1.80100 1.81022 1.89202 Alpha virt. eigenvalues -- 1.95234 2.01551 2.04031 2.08561 2.08591 Alpha virt. eigenvalues -- 2.09214 2.24180 2.24542 2.26508 2.27432 Alpha virt. eigenvalues -- 2.28855 2.29541 2.31082 2.47227 2.51586 Alpha virt. eigenvalues -- 2.58687 2.59465 2.76211 2.79121 2.81238 Alpha virt. eigenvalues -- 2.84630 4.14430 4.25225 4.26656 4.42190 Alpha virt. eigenvalues -- 4.42419 4.50724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.833067 0.377876 0.550350 0.554954 -0.028113 -0.033077 2 H 0.377876 0.616968 -0.053322 -0.053211 -0.007297 0.005623 3 C 0.550350 -0.053322 5.092151 -0.047658 0.005486 -0.008048 4 C 0.554954 -0.053211 -0.047658 5.092342 0.359525 0.375529 5 H -0.028113 -0.007297 0.005486 0.359525 0.577272 -0.041806 6 H -0.033077 0.005623 -0.008048 0.375529 -0.041806 0.575522 7 H -0.033066 0.005616 0.375358 -0.008023 -0.000123 0.004808 8 H -0.028082 -0.007253 0.359529 0.005479 -0.000204 -0.000123 9 C -0.055606 -0.000555 -0.040514 -0.040105 0.002171 -0.007750 10 H -0.000551 0.000027 -0.001118 -0.001135 -0.000048 0.001524 11 C -0.040469 -0.001115 0.152404 -0.021678 0.000564 -0.000155 12 C -0.040061 -0.001132 -0.021675 0.146169 -0.009150 -0.023380 13 H -0.007709 0.001537 -0.023813 -0.000153 -0.000043 0.000066 14 H 0.002219 -0.000050 -0.009770 0.000570 -0.000002 -0.000045 15 H 0.002167 -0.000048 0.000564 -0.009149 -0.000797 -0.002095 16 H -0.007704 0.001517 -0.000151 -0.023310 -0.002092 0.002402 7 8 9 10 11 12 1 C -0.033066 -0.028082 -0.055606 -0.000551 -0.040469 -0.040061 2 H 0.005616 -0.007253 -0.000555 0.000027 -0.001115 -0.001132 3 C 0.375358 0.359529 -0.040514 -0.001118 0.152404 -0.021675 4 C -0.008023 0.005479 -0.040105 -0.001135 -0.021678 0.146169 5 H -0.000123 -0.000204 0.002171 -0.000048 0.000564 -0.009150 6 H 0.004808 -0.000123 -0.007750 0.001524 -0.000155 -0.023380 7 H 0.576095 -0.041626 -0.007751 0.001543 -0.023873 -0.000156 8 H -0.041626 0.577606 0.002223 -0.000050 -0.009762 0.000570 9 C -0.007751 0.002223 4.833160 0.377872 0.550367 0.554922 10 H 0.001543 -0.000050 0.377872 0.616888 -0.053317 -0.053197 11 C -0.023873 -0.009762 0.550367 -0.053317 5.092067 -0.047633 12 C -0.000156 0.000570 0.554922 -0.053197 -0.047633 5.092387 13 H 0.002463 -0.002122 -0.033055 0.005614 0.375351 -0.008025 14 H -0.002126 -0.000807 -0.028078 -0.007248 0.359551 0.005476 15 H -0.000043 -0.000002 -0.028113 -0.007290 0.005482 0.359531 16 H 0.000066 -0.000045 -0.033063 0.005619 -0.008048 0.375509 13 14 15 16 1 C -0.007709 0.002219 0.002167 -0.007704 2 H 0.001537 -0.000050 -0.000048 0.001517 3 C -0.023813 -0.009770 0.000564 -0.000151 4 C -0.000153 0.000570 -0.009149 -0.023310 5 H -0.000043 -0.000002 -0.000797 -0.002092 6 H 0.000066 -0.000045 -0.002095 0.002402 7 H 0.002463 -0.002126 -0.000043 0.000066 8 H -0.002122 -0.000807 -0.000002 -0.000045 9 C -0.033055 -0.028078 -0.028113 -0.033063 10 H 0.005614 -0.007248 -0.007290 0.005619 11 C 0.375351 0.359551 0.005482 -0.008048 12 C -0.008025 0.005476 0.359531 0.375509 13 H 0.575968 -0.041628 -0.000123 0.004803 14 H -0.041628 0.577559 -0.000204 -0.000122 15 H -0.000123 -0.000204 0.577253 -0.041805 16 H 0.004803 -0.000122 -0.041805 0.575393 Mulliken atomic charges: 1 1 C -0.046194 2 H 0.114819 3 C -0.329774 4 C -0.330147 5 H 0.144658 6 H 0.151004 7 H 0.150838 8 H 0.144666 9 C -0.046124 10 H 0.114866 11 C -0.329737 12 C -0.330154 13 H 0.150870 14 H 0.144705 15 H 0.144672 16 H 0.151031 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068625 2 H 0.000000 3 C -0.034270 4 C -0.034485 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.068742 10 H 0.000000 11 C -0.034162 12 C -0.034451 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.200791 2 H 0.009357 3 C 0.127531 4 C 0.126410 5 H -0.001112 6 H -0.029179 7 H -0.029832 8 H -0.002320 9 C -0.200498 10 H 0.009353 11 C 0.127128 12 C 0.126110 13 H -0.029711 14 H -0.002259 15 H -0.001109 16 H -0.029080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.191433 2 H 0.000000 3 C 0.095379 4 C 0.096120 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.191145 10 H 0.000000 11 C 0.095158 12 C 0.095922 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.6816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.0008 Z= -0.0001 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4064 YY= -35.5109 ZZ= -36.3900 XY= -0.0074 XZ= -1.6713 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3040 YY= 2.5915 ZZ= 1.7125 XY= -0.0074 XZ= -1.6713 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0474 ZZZ= -0.0012 XYY= -0.0049 XXY= -0.0295 XXZ= -0.0058 XZZ= -0.0060 YZZ= 0.0081 YYZ= -0.0019 XYZ= -0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.4936 YYYY= -319.8290 ZZZZ= -91.2796 XXXY= -0.0506 XXXZ= -10.1958 YYYX= -0.0113 YYYZ= -0.0110 ZZZX= -1.4156 ZZZY= -0.0024 XXYY= -111.3398 XXZZ= -73.0315 YYZZ= -70.6319 XXYZ= -0.0046 YYXZ= -3.3126 ZZXY= -0.0015 N-N= 2.306944080753D+02 E-N=-1.003523443671D+03 KE= 2.321962790092D+02 Exact polarizability: 72.908 -0.005 75.836 -6.039 -0.007 53.215 Approx polarizability: 137.022 0.017 119.341 -14.600 -0.016 78.954 Full mass-weighted force constant matrix: Low frequencies --- -564.8577 -0.0009 -0.0008 -0.0006 22.6372 26.2835 Low frequencies --- 39.0406 194.6570 269.4131 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6222949 1.9404075 0.4019829 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -564.8576 194.6477 269.3820 Red. masses -- 10.4822 2.1427 7.9814 Frc consts -- 1.9705 0.0478 0.3412 IR Inten -- 0.0944 0.8658 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 5 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 6 1 0.11 0.03 0.01 0.17 0.20 -0.14 0.14 -0.04 0.04 7 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 8 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 12 6 0.45 0.04 0.08 -0.04 0.02 0.15 -0.38 0.00 -0.08 13 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 14 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.23 -0.02 -0.03 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.5429 388.3268 439.2433 Red. masses -- 1.9563 4.2900 1.7807 Frc consts -- 0.1626 0.3812 0.2024 IR Inten -- 3.2915 0.0009 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.01 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.01 0.11 0.01 0.16 0.00 0.16 3 6 -0.03 -0.06 -0.06 -0.19 0.17 -0.05 0.01 -0.09 -0.06 4 6 -0.04 0.05 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 5 1 0.02 -0.03 -0.18 0.15 0.14 -0.07 0.07 -0.04 -0.27 6 1 -0.17 0.26 -0.09 0.25 0.26 0.04 0.03 0.34 -0.08 7 1 -0.15 -0.27 -0.09 -0.26 0.22 -0.05 0.04 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.13 0.14 0.05 0.07 0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.01 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.01 -0.11 0.01 -0.16 0.00 -0.16 11 6 -0.03 0.06 -0.06 -0.19 -0.17 -0.05 -0.01 -0.09 0.06 12 6 -0.04 -0.05 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 13 1 -0.15 0.27 -0.09 -0.26 -0.22 -0.05 -0.04 -0.34 0.08 14 1 0.03 -0.02 -0.18 -0.13 -0.14 0.05 -0.07 0.03 0.27 15 1 0.02 0.03 -0.18 0.14 -0.14 -0.07 -0.07 -0.04 0.27 16 1 -0.17 -0.26 -0.09 0.25 -0.26 0.04 -0.03 0.34 0.08 7 8 9 A A A Frequencies -- 487.6707 518.9860 780.6837 Red. masses -- 1.5348 2.7544 1.3929 Frc consts -- 0.2151 0.4371 0.5002 IR Inten -- 1.2758 0.0005 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.47 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 -0.03 -0.02 4 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 0.03 -0.02 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.28 0.02 0.16 6 1 -0.20 -0.25 -0.01 -0.07 -0.14 -0.08 -0.13 -0.08 -0.03 7 1 -0.20 0.26 -0.01 -0.06 0.14 -0.08 -0.12 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.06 -0.01 0.04 0.27 -0.01 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 13 1 -0.20 -0.26 -0.01 0.06 0.14 0.08 0.12 0.08 0.03 14 1 0.00 0.03 0.23 0.06 -0.01 -0.04 -0.26 -0.02 -0.15 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 16 1 -0.20 0.25 -0.01 0.07 -0.14 0.08 0.13 -0.08 0.03 10 11 12 A A A Frequencies -- 791.9122 829.0535 883.6625 Red. masses -- 1.7481 1.1752 1.1219 Frc consts -- 0.6459 0.4759 0.5161 IR Inten -- 170.3721 0.3115 30.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.01 0.02 0.00 0.00 0.04 0.00 2 1 -0.39 0.00 -0.19 -0.01 -0.08 -0.01 0.01 0.17 0.00 3 6 -0.05 0.03 0.00 -0.03 0.03 0.05 0.00 -0.04 -0.02 4 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 5 1 -0.34 0.02 -0.12 0.17 0.12 0.26 -0.40 0.00 -0.22 6 1 0.13 0.05 0.02 -0.26 -0.21 -0.07 -0.10 0.12 -0.01 7 1 0.09 -0.02 0.01 0.28 -0.21 0.07 0.10 0.13 0.01 8 1 -0.31 -0.03 -0.09 -0.20 0.12 -0.27 0.39 -0.01 0.23 9 6 0.16 0.00 0.03 0.01 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.20 -0.01 0.08 -0.01 -0.01 0.17 0.00 11 6 -0.05 -0.03 0.00 -0.03 -0.03 0.05 0.00 -0.04 0.02 12 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 13 1 0.09 0.03 0.01 0.28 0.21 0.07 -0.10 0.13 -0.01 14 1 -0.32 0.03 -0.10 -0.20 -0.12 -0.27 -0.39 -0.01 -0.23 15 1 -0.34 -0.02 -0.13 0.17 -0.12 0.26 0.40 0.00 0.22 16 1 0.13 -0.05 0.02 -0.26 0.21 -0.07 0.10 0.13 0.01 13 14 15 A A A Frequencies -- 941.0211 988.6706 990.0475 Red. masses -- 1.2559 1.6980 1.1784 Frc consts -- 0.6553 0.9779 0.6806 IR Inten -- 1.1953 0.0132 18.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.10 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 0.33 0.00 0.17 0.42 -0.01 0.13 3 6 -0.01 0.00 0.07 0.02 0.10 0.03 -0.01 0.04 0.03 4 6 0.01 0.00 -0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 5 1 -0.21 0.19 0.15 -0.25 -0.15 -0.28 -0.20 -0.06 -0.18 6 1 -0.20 -0.29 -0.08 -0.05 0.10 -0.01 0.25 0.06 0.06 7 1 0.19 -0.29 0.08 -0.05 -0.09 -0.01 0.24 -0.07 0.05 8 1 0.19 0.19 -0.16 -0.26 0.14 -0.27 -0.18 0.07 -0.18 9 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 -0.31 0.00 -0.16 0.43 0.01 0.14 11 6 0.01 0.00 -0.07 -0.03 0.10 -0.02 -0.01 -0.04 0.03 12 6 -0.01 0.00 0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 13 1 -0.19 -0.29 -0.08 0.06 -0.09 0.01 0.24 0.08 0.05 14 1 -0.19 0.19 0.16 0.25 0.14 0.26 -0.19 -0.08 -0.19 15 1 0.21 0.19 -0.15 0.24 -0.15 0.27 -0.21 0.07 -0.19 16 1 0.20 -0.29 0.08 0.07 0.10 0.01 0.25 -0.07 0.06 16 17 18 A A A Frequencies -- 1002.7573 1036.5956 1054.0068 Red. masses -- 1.0370 1.6555 1.2778 Frc consts -- 0.6144 1.0481 0.8364 IR Inten -- 0.0001 0.2558 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.01 0.00 -0.10 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 4 6 -0.01 -0.01 0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 5 1 0.26 -0.16 -0.08 -0.33 0.30 0.12 0.37 -0.24 -0.05 6 1 -0.23 0.23 -0.03 -0.08 -0.03 0.01 0.19 0.01 0.02 7 1 0.24 0.23 0.03 -0.06 0.04 0.02 0.18 -0.02 0.02 8 1 -0.27 -0.15 0.06 -0.33 -0.31 0.12 0.39 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 -0.01 0.00 0.10 0.00 0.01 11 6 0.01 0.01 -0.02 0.03 0.11 0.01 0.02 0.07 0.01 12 6 -0.01 0.01 0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 13 1 0.25 -0.23 0.03 -0.07 -0.04 0.02 -0.18 -0.01 -0.02 14 1 -0.27 0.15 0.06 -0.34 0.31 0.12 -0.39 0.25 0.05 15 1 0.26 0.16 -0.08 -0.33 -0.30 0.12 -0.36 -0.24 0.05 16 1 -0.23 -0.24 -0.03 -0.08 0.03 0.01 -0.18 0.01 -0.02 19 20 21 A A A Frequencies -- 1057.5978 1128.3456 1128.6217 Red. masses -- 1.0504 1.2307 1.2108 Frc consts -- 0.6922 0.9232 0.9087 IR Inten -- 1.4433 0.0107 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 0.02 -0.16 0.01 0.02 -0.03 0.00 -0.26 -0.01 -0.06 3 6 -0.01 0.01 -0.02 0.06 0.01 0.02 0.03 0.03 -0.05 4 6 0.01 0.01 0.03 -0.07 0.02 -0.02 0.02 -0.03 -0.04 5 1 -0.20 0.09 0.02 0.35 -0.07 0.10 0.08 -0.04 0.00 6 1 0.42 -0.12 0.10 0.38 -0.07 0.05 -0.40 -0.03 -0.11 7 1 -0.39 -0.12 -0.09 -0.28 -0.06 -0.03 -0.46 0.02 -0.12 8 1 0.19 0.09 -0.02 -0.33 -0.09 -0.07 0.06 0.04 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 -0.02 -0.16 -0.01 -0.01 0.03 0.00 0.26 -0.01 0.06 11 6 0.01 0.01 0.02 0.06 -0.01 0.02 -0.02 0.03 0.05 12 6 -0.01 0.02 -0.03 -0.07 -0.02 -0.02 -0.03 -0.03 0.04 13 1 0.39 -0.12 0.09 -0.32 0.05 -0.04 0.44 0.02 0.12 14 1 -0.19 0.09 0.02 -0.33 0.09 -0.07 -0.09 0.05 0.01 15 1 0.20 0.09 -0.02 0.35 0.08 0.09 -0.05 -0.03 0.01 16 1 -0.42 -0.12 -0.10 0.34 0.07 0.04 0.44 -0.02 0.12 22 23 24 A A A Frequencies -- 1162.4077 1259.7734 1271.5767 Red. masses -- 1.3778 1.4109 1.8549 Frc consts -- 1.0969 1.3192 1.7671 IR Inten -- 0.5090 1.4888 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 -0.01 -0.07 0.01 0.14 2 1 0.04 0.00 0.02 0.00 0.54 -0.01 -0.03 0.04 0.16 3 6 -0.07 -0.06 -0.03 0.00 -0.04 0.06 0.03 0.01 -0.07 4 6 -0.06 0.05 -0.03 0.00 -0.04 -0.05 0.03 -0.02 -0.08 5 1 0.15 0.07 0.14 0.10 -0.08 -0.03 -0.12 0.08 0.03 6 1 0.38 -0.11 0.06 0.17 -0.19 -0.02 0.21 -0.40 -0.03 7 1 0.44 0.12 0.06 -0.19 -0.23 0.02 0.19 0.37 -0.02 8 1 0.21 -0.05 0.16 -0.08 -0.07 0.03 -0.13 -0.09 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.01 0.07 0.01 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.01 0.03 0.04 -0.16 11 6 -0.07 0.06 -0.03 0.00 -0.04 -0.06 -0.03 0.01 0.07 12 6 -0.06 -0.05 -0.03 0.00 -0.04 0.05 -0.03 -0.02 0.08 13 1 0.43 -0.12 0.06 0.19 -0.23 -0.02 -0.19 0.37 0.02 14 1 0.21 0.05 0.16 0.09 -0.07 -0.03 0.13 -0.09 -0.03 15 1 0.15 -0.07 0.14 -0.10 -0.08 0.03 0.12 0.08 -0.03 16 1 0.38 0.11 0.05 -0.17 -0.19 0.02 -0.21 -0.40 0.03 25 26 27 A A A Frequencies -- 1296.9635 1301.7312 1439.4157 Red. masses -- 1.2932 2.0085 1.4095 Frc consts -- 1.2816 2.0052 1.7206 IR Inten -- 0.0071 1.6998 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.08 0.01 0.14 0.00 0.13 0.00 2 1 0.00 -0.61 0.01 -0.05 0.06 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.03 -0.07 0.02 -0.01 -0.02 4 6 -0.03 0.04 0.04 0.05 -0.04 -0.08 -0.02 -0.01 0.02 5 1 0.04 0.02 0.05 -0.22 0.06 -0.05 0.10 -0.20 -0.24 6 1 -0.08 0.18 0.03 0.10 -0.40 -0.05 -0.03 -0.17 0.02 7 1 0.09 0.22 -0.04 0.08 0.36 -0.04 0.03 -0.17 -0.02 8 1 -0.07 0.01 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 9 6 0.00 0.06 0.01 -0.08 -0.01 0.14 0.00 0.13 0.00 10 1 0.00 0.61 0.01 -0.05 -0.06 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.03 -0.07 -0.02 -0.01 0.02 12 6 -0.03 -0.04 0.04 0.05 0.04 -0.08 0.02 -0.01 -0.02 13 1 0.09 -0.22 -0.04 0.08 -0.36 -0.04 -0.03 -0.17 0.02 14 1 -0.07 -0.01 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 15 1 0.04 -0.02 0.05 -0.22 -0.06 -0.05 -0.10 -0.20 0.24 16 1 -0.08 -0.18 0.03 0.10 0.40 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.6237 1549.3970 1550.3815 Red. masses -- 1.2281 1.2591 1.2378 Frc consts -- 1.5692 1.7809 1.7529 IR Inten -- 0.0007 7.3284 0.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.01 -0.02 2 1 0.00 0.26 0.00 0.00 0.00 0.04 0.02 -0.02 -0.03 3 6 0.01 0.00 0.02 0.01 0.06 -0.03 -0.01 -0.07 0.04 4 6 -0.01 0.00 -0.02 0.01 -0.06 -0.03 -0.01 0.05 0.03 5 1 -0.06 0.19 0.30 -0.07 0.14 0.30 0.05 -0.15 -0.32 6 1 0.10 0.27 -0.02 0.08 0.30 -0.04 -0.08 -0.30 0.05 7 1 -0.11 0.26 0.01 0.09 -0.31 -0.05 -0.10 0.36 0.05 8 1 0.06 0.19 -0.30 -0.07 -0.14 0.31 0.05 0.16 -0.37 9 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.01 0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 -0.02 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 12 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.05 -0.03 13 1 -0.11 -0.26 0.01 0.09 0.34 -0.05 0.09 0.33 -0.05 14 1 0.06 -0.19 -0.30 -0.07 0.16 0.34 -0.05 0.15 0.34 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.33 -0.05 -0.13 0.29 16 1 0.10 -0.27 -0.02 0.09 -0.33 -0.05 0.08 -0.28 -0.04 31 32 33 A A A Frequencies -- 1555.8593 1608.8588 3127.0154 Red. masses -- 1.6082 2.9271 1.0583 Frc consts -- 2.2937 4.4641 6.0971 IR Inten -- 0.0015 0.0013 7.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 -0.01 2 1 0.00 0.22 0.00 0.00 0.33 0.00 -0.04 0.00 0.10 3 6 -0.01 0.07 -0.02 0.03 0.13 -0.03 -0.01 0.04 -0.02 4 6 0.00 0.09 0.03 -0.03 0.13 0.03 0.00 0.01 0.01 5 1 0.00 -0.08 -0.32 0.04 -0.01 -0.22 -0.04 -0.10 0.05 6 1 -0.12 -0.37 0.04 -0.04 -0.32 0.07 0.02 -0.01 -0.14 7 1 0.10 -0.30 -0.03 0.04 -0.31 -0.07 -0.07 -0.02 0.48 8 1 0.02 -0.05 0.25 -0.03 -0.01 0.21 0.17 -0.44 -0.23 9 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.01 10 1 0.00 0.22 0.00 0.00 -0.33 0.00 -0.03 0.00 0.09 11 6 0.01 0.07 0.02 0.03 -0.13 -0.03 -0.01 -0.04 -0.02 12 6 0.00 0.09 -0.03 -0.03 -0.13 0.03 0.00 -0.01 0.01 13 1 -0.10 -0.30 0.03 0.04 0.31 -0.07 -0.06 0.02 0.43 14 1 -0.02 -0.05 -0.25 -0.03 0.01 0.21 0.15 0.40 -0.20 15 1 0.00 -0.08 0.32 0.04 0.01 -0.22 -0.04 0.09 0.05 16 1 0.12 -0.37 -0.04 -0.04 0.32 0.07 0.02 0.01 -0.13 34 35 36 A A A Frequencies -- 3129.2282 3131.1321 3133.0140 Red. masses -- 1.0587 1.0582 1.0597 Frc consts -- 6.1078 6.1126 6.1285 IR Inten -- 18.6264 33.4185 19.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 2 1 -0.07 0.00 0.18 0.06 0.00 -0.15 0.10 0.00 -0.25 3 6 0.00 0.01 0.00 0.01 -0.04 0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.01 0.04 0.02 5 1 0.16 0.41 -0.21 0.02 0.06 -0.03 -0.16 -0.41 0.21 6 1 -0.06 0.02 0.42 -0.01 0.01 0.10 0.07 -0.02 -0.44 7 1 -0.01 0.00 0.08 0.07 0.02 -0.43 0.00 0.00 0.00 8 1 0.04 -0.12 -0.06 -0.15 0.39 0.20 -0.02 0.05 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 10 1 -0.07 0.00 0.18 -0.07 0.00 0.17 -0.10 0.00 0.24 11 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 12 6 -0.01 0.04 -0.02 0.00 -0.01 0.01 -0.01 0.04 -0.02 13 1 -0.01 0.00 0.06 -0.07 0.02 0.48 0.00 0.00 0.00 14 1 0.04 0.10 -0.05 0.17 0.43 -0.22 0.02 0.05 -0.02 15 1 0.16 -0.43 -0.22 -0.02 0.05 0.03 0.16 -0.40 -0.21 16 1 -0.07 -0.02 0.43 0.01 0.01 -0.10 -0.07 -0.02 0.42 37 38 39 A A A Frequencies -- 3142.8990 3144.2366 3195.5521 Red. masses -- 1.0884 1.0856 1.1147 Frc consts -- 6.3343 6.3236 6.7065 IR Inten -- 21.7746 0.1153 10.2210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 -0.01 2 1 -0.24 0.00 0.62 -0.22 0.00 0.55 -0.02 0.00 0.06 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.03 -0.05 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 0.03 5 1 -0.02 -0.05 0.03 -0.03 -0.09 0.05 0.07 0.19 -0.09 6 1 0.03 -0.01 -0.20 0.04 -0.02 -0.24 0.03 -0.02 -0.21 7 1 0.03 0.01 -0.19 0.03 0.01 -0.21 -0.06 -0.04 0.46 8 1 -0.01 0.02 0.01 -0.02 0.06 0.03 -0.16 0.41 0.19 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.23 0.00 -0.58 0.02 0.00 -0.05 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.03 0.05 12 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.03 13 1 0.03 -0.01 -0.18 -0.03 0.02 0.22 0.06 -0.03 -0.41 14 1 -0.01 -0.03 0.01 0.02 0.07 -0.03 0.14 0.37 -0.17 15 1 -0.01 0.04 0.02 0.04 -0.09 -0.05 -0.07 0.19 0.09 16 1 0.03 0.01 -0.19 -0.04 -0.02 0.25 -0.03 -0.02 0.21 40 41 42 A A A Frequencies -- 3199.5555 3199.8337 3202.9447 Red. masses -- 1.1137 1.1143 1.1125 Frc consts -- 6.7176 6.7219 6.7241 IR Inten -- 9.0599 3.0732 50.9758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 2 1 0.05 0.00 -0.12 -0.03 0.00 0.09 0.06 0.00 -0.14 3 6 -0.02 0.03 0.06 0.00 0.00 0.00 -0.01 0.01 0.02 4 6 0.00 0.00 0.01 0.02 0.03 -0.05 -0.02 -0.03 0.05 5 1 0.02 0.05 -0.02 -0.15 -0.41 0.19 0.14 0.38 -0.18 6 1 0.01 -0.01 -0.05 -0.07 0.04 0.46 0.06 -0.04 -0.46 7 1 0.06 0.04 -0.48 0.00 0.00 -0.02 0.02 0.01 -0.16 8 1 0.16 -0.41 -0.19 0.00 -0.01 0.00 0.05 -0.13 -0.06 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.06 0.00 -0.15 0.06 0.00 -0.14 11 6 -0.01 -0.02 0.04 -0.02 -0.03 0.05 -0.01 -0.01 0.02 12 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.02 0.03 0.05 13 1 0.04 -0.02 -0.34 0.06 -0.03 -0.40 0.02 -0.02 -0.17 14 1 0.11 0.28 -0.13 0.13 0.34 -0.16 0.05 0.14 -0.07 15 1 -0.12 0.32 0.15 0.10 -0.26 -0.13 0.14 -0.38 -0.18 16 1 -0.05 -0.03 0.37 0.05 0.03 -0.30 0.06 0.04 -0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 399.71803 442.60315 733.18996 X 0.99990 -0.00087 -0.01414 Y 0.00087 1.00000 -0.00002 Z 0.01414 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19569 0.11813 Rotational constants (GHZ): 4.51504 4.07756 2.46149 1 imaginary frequencies ignored. Zero-point vibrational energy 373002.7 (Joules/Mol) 89.14978 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.05 387.58 540.32 558.71 631.97 (Kelvin) 701.65 746.70 1123.23 1139.38 1192.82 1271.39 1353.92 1422.47 1424.46 1442.74 1491.43 1516.48 1521.65 1623.44 1623.83 1672.44 1812.53 1829.51 1866.04 1872.90 2071.00 2118.77 2229.23 2230.65 2238.53 2314.79 4499.07 4502.26 4505.00 4507.70 4521.93 4523.85 4597.68 4603.44 4603.84 4608.32 Zero-point correction= 0.142069 (Hartree/Particle) Thermal correction to Energy= 0.147985 Thermal correction to Enthalpy= 0.148929 Thermal correction to Gibbs Free Energy= 0.113190 Sum of electronic and zero-point Energies= -234.414921 Sum of electronic and thermal Energies= -234.409006 Sum of electronic and thermal Enthalpies= -234.408061 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.862 23.263 75.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.364 Vibrational 91.085 17.302 9.727 Vibration 1 0.635 1.847 2.183 Vibration 2 0.674 1.730 1.600 Vibration 3 0.746 1.522 1.057 Vibration 4 0.757 1.495 1.007 Vibration 5 0.799 1.385 0.829 Vibration 6 0.844 1.277 0.690 Vibration 7 0.874 1.208 0.612 Q Log10(Q) Ln(Q) Total Bot 0.864052D-52 -52.063460 -119.880548 Total V=0 0.192178D+14 13.283703 30.586857 Vib (Bot) 0.229300D-64 -64.639596 -148.838171 Vib (Bot) 1 0.102646D+01 0.011343 0.026117 Vib (Bot) 2 0.717651D+00 -0.144087 -0.331772 Vib (Bot) 3 0.482946D+00 -0.316101 -0.727850 Vib (Bot) 4 0.462873D+00 -0.334539 -0.770304 Vib (Bot) 5 0.393803D+00 -0.404721 -0.931905 Vib (Bot) 6 0.340686D+00 -0.467645 -1.076793 Vib (Bot) 7 0.311307D+00 -0.506811 -1.166976 Vib (V=0) 0.509997D+01 0.707567 1.629234 Vib (V=0) 1 0.164176D+01 0.215310 0.495771 Vib (V=0) 2 0.137466D+01 0.138194 0.318204 Vib (V=0) 3 0.119515D+01 0.077423 0.178274 Vib (V=0) 4 0.118136D+01 0.072382 0.166666 Vib (V=0) 5 0.113646D+01 0.055554 0.127918 Vib (V=0) 6 0.110503D+01 0.043376 0.099877 Vib (V=0) 7 0.108899D+01 0.037025 0.085253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128925D+06 5.110339 11.766990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534428 0.000226615 0.000124121 2 1 0.000011324 -0.000001233 -0.000064757 3 6 0.000404387 0.000501638 -0.000264564 4 6 0.000104488 -0.000878788 0.000147394 5 1 -0.000041462 -0.000029658 0.000041556 6 1 -0.000014765 -0.000000093 0.000014350 7 1 0.000010309 -0.000046168 0.000036771 8 1 -0.000004881 -0.000019491 -0.000003696 9 6 -0.000571279 0.000190105 -0.000030958 10 1 -0.000001448 -0.000003832 0.000070762 11 6 0.000045959 -0.000691282 0.000209084 12 6 0.000569937 0.000704869 -0.000255854 13 1 0.000012569 0.000038606 0.000005518 14 1 0.000011603 0.000025361 -0.000012668 15 1 -0.000003450 0.000007445 -0.000026495 16 1 0.000001138 -0.000024095 0.000009435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878788 RMS 0.000267663 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000065( 1) 3 C 1 0.000543( 2) 2 0.000015( 16) 4 C 1 -0.000468( 3) 3 0.000956( 17) 2 0.000165( 30) 0 5 H 4 0.000056( 4) 1 -0.000055( 18) 3 -0.000040( 31) 0 6 H 4 -0.000012( 5) 1 0.000025( 19) 3 0.000020( 32) 0 7 H 3 -0.000024( 6) 1 0.000007( 20) 4 -0.000100( 33) 0 8 H 3 0.000001( 7) 1 -0.000007( 21) 4 0.000037( 34) 0 9 C 3 0.000217( 8) 1 0.003012( 22) 4 0.001594( 35) 0 10 H 9 -0.000071( 9) 3 -0.000007( 23) 1 0.000005( 36) 0 11 C 9 0.000383( 10) 3 -0.001366( 24) 1 -0.000029( 37) 0 12 C 9 -0.000626( 11) 3 0.001657( 25) 1 0.000762( 38) 0 13 H 11 0.000015( 12) 9 -0.000021( 26) 3 -0.000067( 39) 0 14 H 11 0.000016( 13) 9 -0.000031( 27) 3 0.000039( 40) 0 15 H 12 0.000019( 14) 9 -0.000042( 28) 3 0.000005( 41) 0 16 H 12 0.000003( 15) 9 0.000004( 29) 3 -0.000047( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003012175 RMS 0.000670637 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. Eigenvalues --- -0.22886 0.01814 0.02330 0.05187 0.05861 Eigenvalues --- 0.06729 0.08161 0.08635 0.09784 0.10805 Eigenvalues --- 0.11495 0.13900 0.14569 0.15408 0.15531 Eigenvalues --- 0.18028 0.18571 0.28037 0.29848 0.30586 Eigenvalues --- 0.30780 0.31253 0.32475 0.32727 0.34591 Eigenvalues --- 0.35054 0.35093 0.35225 0.35277 0.36342 Eigenvalues --- 0.36528 0.36642 0.36692 0.36834 0.40243 Eigenvalues --- 0.43728 0.46953 0.47918 0.69558 0.83348 Eigenvalues --- 1.10443 1.30843 Eigenvalue 1 out of range, new value = 0.228865 Eigenvector: 1 B1 -0.00312 B2 -0.20426 B3 0.24477 B4 0.00871 B5 0.01301 B6 -0.01113 B7 -0.00334 B8 0.20320 B9 -0.00134 B10 -0.24162 B11 0.22800 B12 -0.00996 B13 -0.00449 B14 0.00649 B15 0.01322 A1 0.03204 A2 -0.07299 A3 -0.07905 A4 -0.09777 A5 0.07773 A6 0.06050 A7 -0.25505 A8 0.00949 A9 0.39904 A10 -0.32105 A11 0.09893 A12 0.05468 A13 -0.07226 A14 -0.10290 D1 -0.03165 D2 -0.20989 D3 0.23659 D4 0.15397 D5 -0.15608 D6 -0.17581 D7 0.04611 D8 0.04124 D9 -0.08848 D10 0.23313 D11 -0.12157 D12 -0.16320 D13 0.26581 Angle between quadratic step and forces= 44.86 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06098 -0.00006 0.00000 -0.00013 -0.00013 2.06085 B2 2.66211 0.00054 0.00000 0.00257 0.00257 2.66468 B3 2.65848 -0.00047 0.00000 -0.00436 -0.00436 2.65412 B4 2.05936 0.00006 0.00000 0.00002 0.00002 2.05937 B5 2.05702 -0.00001 0.00000 -0.00021 -0.00021 2.05681 B6 2.05747 -0.00002 0.00000 -0.00010 -0.00010 2.05738 B7 2.05976 0.00000 0.00000 -0.00011 -0.00011 2.05965 B8 5.04669 0.00022 0.00000 0.00394 0.00394 5.05063 B9 2.06099 -0.00007 0.00000 -0.00016 -0.00016 2.06083 B10 2.66212 0.00038 0.00000 0.00345 0.00345 2.66557 B11 2.65865 -0.00063 0.00000 -0.00419 -0.00419 2.65446 B12 2.05736 0.00002 0.00000 0.00000 0.00000 2.05736 B13 2.05970 0.00002 0.00000 -0.00002 -0.00002 2.05967 B14 2.05945 0.00002 0.00000 -0.00004 -0.00004 2.05941 B15 2.05698 0.00000 0.00000 -0.00017 -0.00017 2.05681 A1 2.05299 0.00002 0.00000 -0.00042 -0.00042 2.05258 A2 2.09281 0.00096 0.00000 0.00245 0.00245 2.09526 A3 2.06503 -0.00005 0.00000 0.00062 0.00062 2.06565 A4 2.05973 0.00003 0.00000 0.00143 0.00143 2.06115 A5 2.05677 0.00001 0.00000 0.00025 0.00025 2.05702 A6 2.06213 -0.00001 0.00000 0.00025 0.00025 2.06238 A7 1.48367 0.00301 0.00000 0.00397 0.00397 1.48763 A8 1.89819 -0.00001 0.00000 0.00001 0.00001 1.89820 A9 0.79273 -0.00137 0.00000 -0.00605 -0.00605 0.78668 A10 1.66244 0.00166 0.00000 0.00538 0.00538 1.66783 A11 2.05698 -0.00002 0.00000 -0.00047 -0.00047 2.05651 A12 2.06224 -0.00003 0.00000 0.00034 0.00034 2.06258 A13 2.06491 -0.00004 0.00000 0.00064 0.00064 2.06555 A14 2.05986 0.00000 0.00000 0.00141 0.00141 2.06127 D1 2.70236 0.00017 0.00000 0.00357 0.00357 2.70593 D2 -3.09479 -0.00004 0.00000 0.00061 0.00061 -3.09418 D3 0.72323 0.00002 0.00000 -0.00519 -0.00519 0.71804 D4 -0.72925 -0.00010 0.00000 0.00200 0.00200 -0.72725 D5 3.10218 0.00004 0.00000 0.00063 0.00063 3.10281 D6 0.70761 0.00159 0.00000 0.00529 0.00529 0.71290 D7 -2.11994 0.00000 0.00000 -0.00123 -0.00123 -2.12116 D8 2.23186 -0.00003 0.00000 -0.00113 -0.00113 2.23073 D9 0.00152 0.00076 0.00000 0.00087 0.00087 0.00239 D10 -1.86669 -0.00007 0.00000 0.00021 0.00021 -1.86648 D11 1.96415 0.00004 0.00000 0.00027 0.00027 1.96442 D12 -2.38869 0.00000 0.00000 0.00248 0.00248 -2.38621 D13 1.42939 -0.00005 0.00000 -0.00317 -0.00317 1.42622 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.006050 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-5.707378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|27-Feb-2009|1||# freq r b3lyp/6-31g(d) geom=connectivity||Freq for Chair TS DFT||0,1|C|H,1,B1| C,1,B2,2,A1|C,1,B3,3,A2,2,D1,0|H,4,B4,1,A3,3,D2,0|H,4,B5,1,A4,3,D3,0|H ,3,B6,1,A5,4,D4,0|H,3,B7,1,A6,4,D5,0|C,3,B8,1,A7,4,D6,0|H,9,B9,3,A8,1, D7,0|C,9,B10,3,A9,1,D8,0|C,9,B11,3,A10,1,D9,0|H,11,B12,9,A11,3,D10,0|H ,11,B13,9,A12,3,D11,0|H,12,B14,9,A13,3,D12,0|H,12,B15,9,A14,3,D13,0||B 1=1.09062338|B2=1.40872605|B3=1.40680623|B4=1.08976443|B5=1.08852846|B 6=1.08876723|B7=1.08997793|B8=2.67059408|B9=1.09062685|B10=1.40873136| B11=1.40689487|B12=1.08870545|B13=1.08994426|B14=1.08981542|B15=1.0885 07|A1=117.62791774|A2=119.90934311|A3=118.31775662|A4=118.01359093|A5= 117.84396086|A6=118.1510728|A7=85.00793665|A8=108.75809393|A9=45.41980 757|A10=95.25095471|A11=117.85647294|A12=118.1576318|A13=118.31050928| A14=118.02131987|D1=154.83396928|D2=-177.31830018|D3=41.43797375|D4=-4 1.78303308|D5=177.74171811|D6=40.54291402|D7=-121.46333694|D8=127.8762 8369|D9=0.08722944|D10=-106.95325445|D11=112.53773796|D12=-136.8618196 3|D13=81.89773331||Version=IA32W-G03RevE.01|State=1-A|HF=-234.5569906| RMSD=3.611e-009|RMSF=2.677e-004|ZeroPoint=0.1420692|Thermal=0.1479851| Dipole=0.0004677,0.0007208,-0.0002478|DipoleDeriv=-0.0083672,-0.150534 7,0.0577962,-0.1500027,-0.6752437,0.2665701,-0.0014652,0.0020652,0.081 239,0.018846,0.0306394,-0.0139135,0.0303904,0.1532163,-0.0638358,0.007 0123,0.0312383,-0.1439901,0.0223484,-0.0639426,0.0889071,-0.0320997,0. 245455,-0.1055083,-0.0470743,0.0535537,0.1147901,0.0958642,0.1326289,- 0.1255093,0.0949549,0.1684109,-0.0592745,0.0637618,0.026656,0.1149556, -0.1057277,-0.0044003,0.0503742,-0.0659205,0.0885749,-0.0174676,0.0704 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0000123,0.00006476,-0.00040439,-0.00050164,0.00026456,-0.00010449,0.00 087879,-0.00014739,0.00004146,0.00002966,-0.00004156,0.00001476,0.0000 0009,-0.00001435,-0.00001031,0.00004617,-0.00003677,0.00000488,0.00001 949,0.00000370,0.00057128,-0.00019011,0.00003096,0.00000145,0.00000383 ,-0.00007076,-0.00004596,0.00069128,-0.00020908,-0.00056994,-0.0007048 7,0.00025585,-0.00001257,-0.00003861,-0.00000552,-0.00001160,-0.000025 36,0.00001267,0.00000345,-0.00000744,0.00002649,-0.00000114,0.00002409 ,-0.00000944|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 26 minutes 12.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 27 01:42:52 2009.