Entering Link 1 = C:\G09W\l1.exe PID= 2308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\cis_butadiene _freq.chk ---------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ----------------------- Cis-butadiene frequency ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.33351 -0.86078 0. H 1.88856 0.08617 0. H 1.95788 -1.7636 0. C 0. -0.92506 0. H -0.5028 -1.90935 0. C -0.90079 0.21052 0. H -1.97367 -0.05508 0. C -0.53471 1.49442 0. H 0.51371 1.8194 0. H -1.27175 2.30786 0. 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 1.333512 -0.860781 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973670 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477863 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864813 4.286731 2.156904 2.366802 8 C 3.006197 2.802750 4.102152 2.477862 3.403915 9 H 2.802755 2.212306 3.863093 2.792125 3.864819 10 H 4.102154 3.863088 5.196850 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464999 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 0.860781 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973670 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823895 5.8951746 4.5924663 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077677058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831707E-01 A.U. after 11 cycles Convg = 0.3513D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801811. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 33 RMS=3.88D-01 Max=2.86D+00 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.89D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 33 RMS=7.00D-03 Max=3.10D-02 LinEq1: Iter= 3 NonCon= 33 RMS=7.39D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 33 RMS=7.93D-05 Max=3.62D-04 LinEq1: Iter= 5 NonCon= 33 RMS=6.95D-06 Max=3.65D-05 LinEq1: Iter= 6 NonCon= 33 RMS=8.31D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 2 RMS=8.63D-08 Max=2.81D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111978 10 H 0.112676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194300 2 H 0.082122 3 H 0.104452 4 C -0.085602 5 H 0.093326 6 C -0.085602 7 H 0.093327 8 C -0.194299 9 H 0.082123 10 H 0.104451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007725 2 H 0.000000 3 H 0.000000 4 C 0.007724 5 H 0.000000 6 C 0.007726 7 H 0.000000 8 C -0.007725 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000776770575D+01 E-N=-1.117219972959D+02 KE=-1.339907594420D+01 Exact polarizability: 48.191 5.710 50.860 0.000 0.000 6.766 Approx polarizability: 34.162 0.585 34.435 0.000 0.000 4.951 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 --- -39.9802 -5.7100 -3.4687 -2.2322 -0.0003 0.0149 Low frequencies --- 0.0469 312.4533 485.1744 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -39.9801 312.4533 485.1744 Red. masses -- 1.4869 2.6016 1.1394 Frc consts -- 0.0014 0.1496 0.1580 IR Inten -- 0.0000 0.0339 7.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.47 0.31 0.37 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.12 -0.15 0.40 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.12 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.49 -0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.12 0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.49 0.10 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.21 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.47 -0.29 -0.39 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 0.12 -0.42 0.05 0.00 0.00 0.00 0.55 4 5 6 A' A" A" Frequencies -- 587.7355 695.3554 942.5827 Red. masses -- 2.1426 1.3095 1.1496 Frc consts -- 0.4361 0.3730 0.6018 IR Inten -- 0.2944 0.0000 39.9595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 1 -0.46 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 3 1 0.25 -0.27 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 4 6 -0.07 0.20 0.00 0.00 0.00 0.12 0.00 0.00 0.08 5 1 -0.14 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 6 6 0.21 -0.02 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 0.17 -0.11 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 8 6 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 -0.14 -0.50 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 -0.32 0.18 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A' A" A" Frequencies -- 958.7968 997.4972 1051.0384 Red. masses -- 1.3903 1.4270 1.3836 Frc consts -- 0.7531 0.8366 0.9005 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 2 1 -0.36 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 3 1 0.51 -0.24 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 4 6 0.03 0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 5 1 -0.09 -0.02 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 6 6 -0.04 -0.04 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 7 1 0.00 0.09 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 8 6 -0.09 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 9 1 0.08 0.39 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 1 0.35 -0.44 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 11 12 A" A' A' Frequencies -- 1054.8937 1085.6020 1187.8505 Red. masses -- 1.3389 1.6557 1.4580 Frc consts -- 0.8778 1.1496 1.2121 IR Inten -- 91.9516 2.8771 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.05 -0.12 0.00 0.06 0.00 0.00 2 1 0.00 0.00 0.50 0.36 0.16 0.00 0.22 0.10 0.00 3 1 0.00 0.00 0.48 -0.46 0.20 0.00 0.07 0.01 0.00 4 6 0.00 0.00 0.03 -0.02 0.12 0.00 0.00 0.13 0.00 5 1 0.00 0.00 0.02 0.16 0.20 0.00 0.52 0.38 0.00 6 6 0.00 0.00 0.03 0.12 0.01 0.00 -0.12 -0.03 0.00 7 1 0.00 0.00 0.02 0.16 0.20 0.00 -0.26 -0.59 0.00 8 6 0.00 0.00 -0.12 -0.10 -0.07 0.00 0.02 -0.06 0.00 9 1 0.00 0.00 0.50 0.07 0.39 0.00 -0.05 -0.23 0.00 10 1 0.00 0.00 0.48 0.30 -0.40 0.00 0.00 -0.07 0.00 13 14 15 A' A' A' Frequencies -- 1289.3624 1357.5685 1401.7888 Red. masses -- 1.1414 1.4158 1.0915 Frc consts -- 1.1180 1.5374 1.2637 IR Inten -- 0.0492 0.0004 0.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 -0.05 0.05 0.00 0.04 -0.01 0.00 2 1 0.21 0.05 0.00 -0.39 -0.16 0.00 -0.41 -0.25 0.00 3 1 0.03 -0.02 0.00 -0.12 0.07 0.00 -0.41 0.29 0.00 4 6 0.01 0.04 0.00 0.00 -0.12 0.00 0.05 0.00 0.00 5 1 -0.61 -0.28 0.00 0.51 0.15 0.00 -0.10 -0.08 0.00 6 6 0.04 0.02 0.00 0.11 0.03 0.00 -0.01 0.05 0.00 7 1 -0.14 -0.65 0.00 -0.03 -0.53 0.00 -0.05 -0.12 0.00 8 6 -0.05 0.04 0.00 -0.06 0.03 0.00 -0.01 0.04 0.00 9 1 0.00 0.21 0.00 0.06 0.42 0.00 -0.15 -0.45 0.00 10 1 -0.03 0.02 0.00 -0.10 0.10 0.00 0.38 -0.33 0.00 16 17 18 A' A' A' Frequencies -- 1451.3349 1836.4539 1867.0405 Red. masses -- 1.3881 7.6705 9.5408 Frc consts -- 1.7227 15.2417 19.5948 IR Inten -- 4.1912 0.9006 0.4525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 -0.37 0.02 0.00 0.36 0.00 0.00 2 1 0.35 0.26 0.00 -0.03 0.23 0.00 0.03 -0.22 0.00 3 1 0.41 -0.32 0.00 -0.04 -0.22 0.00 0.11 0.16 0.00 4 6 -0.05 -0.09 0.00 0.41 -0.01 0.00 -0.48 -0.15 0.00 5 1 0.13 0.01 0.00 -0.14 -0.27 0.00 -0.11 0.10 0.00 6 6 0.07 0.07 0.00 -0.10 0.40 0.00 0.03 0.51 0.00 7 1 0.02 -0.13 0.00 -0.23 -0.20 0.00 -0.12 0.09 0.00 8 6 -0.04 0.08 0.00 0.10 -0.36 0.00 0.09 -0.35 0.00 9 1 -0.17 -0.40 0.00 0.23 0.02 0.00 0.22 0.02 0.00 10 1 0.41 -0.33 0.00 -0.21 -0.09 0.00 -0.13 -0.15 0.00 19 20 21 A' A' A' Frequencies -- 3141.2542 3149.3841 3178.4516 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2521 6.3148 6.5677 IR Inten -- 0.1758 15.6903 9.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.06 0.00 2 1 0.10 -0.16 0.00 0.13 -0.20 0.00 0.25 -0.39 0.00 3 1 -0.08 -0.11 0.00 -0.12 -0.16 0.00 -0.29 -0.38 0.00 4 6 0.02 -0.05 0.00 0.03 -0.04 0.00 -0.01 0.02 0.00 5 1 -0.31 0.59 0.00 -0.29 0.56 0.00 0.11 -0.20 0.00 6 6 -0.05 0.01 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 7 1 0.65 -0.16 0.00 -0.61 0.15 0.00 -0.22 0.06 0.00 8 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.02 0.00 9 1 -0.18 0.06 0.00 0.23 -0.08 0.00 -0.44 0.16 0.00 10 1 -0.08 -0.10 0.00 0.13 0.16 0.00 -0.30 -0.36 0.00 22 23 24 A' A' A' Frequencies -- 3180.3509 3214.4119 3215.9886 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5792 6.4170 6.4181 IR Inten -- 19.3845 41.4328 17.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.25 0.38 0.00 -0.24 0.43 0.00 0.23 -0.42 0.00 3 1 0.26 0.35 0.00 -0.28 -0.42 0.00 0.29 0.43 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.15 0.28 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 6 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 0.08 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 8 6 0.06 0.02 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 9 1 -0.43 0.15 0.00 0.47 -0.14 0.00 0.46 -0.13 0.00 10 1 -0.28 -0.34 0.00 -0.35 -0.37 0.00 -0.35 -0.37 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83993 306.13872 392.97865 X 0.62146 0.78345 0.00000 Y 0.78345 -0.62146 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99740 0.28292 0.22040 Rotational constants (GHZ): 20.78239 5.89517 4.59247 1 imaginary frequencies ignored. Zero-point vibrational energy 225151.4 (Joules/Mol) 53.81247 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.55 698.06 845.62 1000.46 1356.16 (Kelvin) 1379.49 1435.17 1512.21 1517.75 1561.94 1709.05 1855.10 1953.24 2016.86 2088.14 2642.24 2686.25 4519.56 4531.26 4573.08 4575.81 4624.82 4627.08 Zero-point correction= 0.085756 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059720 Sum of electronic and zero-point Energies= 0.134553 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.741 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339264D-27 -27.469462 -63.250775 Total V=0 0.944723D+12 11.975305 27.574158 Vib (Bot) 0.593712D-39 -39.226424 -90.322180 Vib (Bot) 1 0.604324D+00 -0.218730 -0.503645 Vib (Bot) 2 0.343181D+00 -0.464476 -1.069497 Vib (Bot) 3 0.257259D+00 -0.589630 -1.357673 Vib (V=0) 0.165327D+01 0.218343 0.502753 Vib (V=0) 1 0.128435D+01 0.108684 0.250254 Vib (V=0) 2 0.110644D+01 0.043929 0.101151 Vib (V=0) 3 0.106230D+01 0.026247 0.060437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365889D+05 4.563350 10.507501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013613 0.000038154 0.000000000 2 1 0.000011219 -0.000002833 0.000000000 3 1 0.000020521 -0.000016440 0.000000000 4 6 -0.000015669 -0.000022313 0.000000000 5 1 -0.000003590 0.000005061 0.000000000 6 6 -0.000022177 -0.000006804 0.000000000 7 1 0.000003121 -0.000003801 0.000000000 8 6 0.000030989 -0.000024526 0.000000000 9 1 0.000000065 0.000010874 0.000000000 10 1 -0.000010867 0.000022628 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038154 RMS 0.000014284 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 --- -0.00009 0.00901 0.01168 0.02334 0.02961 Eigenvalues --- 0.05570 0.06397 0.06593 0.07923 0.10724 Eigenvalues --- 0.11388 0.14090 0.16983 0.17592 0.26763 Eigenvalues --- 0.29350 0.44056 0.57212 0.70549 0.84067 Eigenvalues --- 0.84749 1.00550 1.64829 1.67593 Eigenvalue 1 is -9.17D-05 should be greater than 0.000000 Eigenvector: Z9 Z2 Z7 Z5 Z1 1 0.49663 -0.49663 -0.47339 0.47338 -0.11348 Z8 Z4 Z6 Z10 Z3 1 0.11347 0.10975 -0.10975 -0.06589 0.06588 Angle between quadratic step and forces= 70.59 degrees. ClnCor: largest displacement from symmetrization is 3.41D-12 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. TrRot= -0.000018 -0.000014 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.51997 -0.00001 0.00000 -0.00010 -0.00012 2.51985 Y1 -1.62664 0.00004 0.00000 0.00018 0.00017 -1.62647 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.56886 0.00001 0.00000 -0.00010 -0.00012 3.56874 Y2 0.16284 0.00000 0.00000 0.00019 0.00017 0.16301 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.69985 0.00002 0.00000 0.00017 0.00015 3.70000 Y3 -3.33272 -0.00002 0.00000 0.00028 0.00027 -3.33245 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00002 0.00000 -0.00011 -0.00012 -0.00012 Y4 -1.74811 -0.00002 0.00000 -0.00010 -0.00012 -1.74823 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.95015 0.00000 0.00000 -0.00006 -0.00008 -0.95023 Y5 -3.60814 0.00001 0.00000 -0.00010 -0.00011 -3.60825 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -1.70225 -0.00002 0.00000 -0.00012 -0.00014 -1.70238 Y6 0.39783 -0.00001 0.00000 -0.00008 -0.00009 0.39774 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.72970 0.00000 0.00000 -0.00011 -0.00013 -3.72983 Y7 -0.10409 0.00000 0.00000 -0.00003 -0.00004 -0.10414 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.01046 0.00003 0.00000 0.00015 0.00013 -1.01032 Y8 2.82404 -0.00002 0.00000 -0.00014 -0.00016 2.82388 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.97077 0.00000 0.00000 0.00016 0.00014 0.97091 Y9 3.43816 0.00001 0.00000 -0.00015 -0.00017 3.43800 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.40325 -0.00001 0.00000 0.00031 0.00029 -2.40296 Y10 4.36123 0.00002 0.00000 0.00010 0.00008 4.36131 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-8.839767D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-264|Freq|RAM1|ZDO|C4H6|CIF110|12-Mar-2013|0||# freq am1 geom=connectivity||Cis-butadiene frequency||0,1|C,1.33351249,-0.860780 55,0.|H,1.88856077,0.08617059,0.|H,1.95787522,-1.76359842,0.|C,0.,-0.9 2506233,0.|H,-0.5027984,-1.90934708,0.|C,-0.90079009,0.21052479,0.|H,- 1.97366965,-0.05508464,0.|C,-0.53471078,1.49441784,0.|H,0.51370787,1.8 1939832,0.|H,-1.27174546,2.30786276,0.||Version=EM64W-G09RevC.01|State =1-A'|HF=0.0487972|RMSD=3.513e-009|RMSF=1.428e-005|ZeroPoint=0.0857556 |Thermal=0.0897761|Dipole=0.0127686,0.0101295,0.|DipoleDeriv=-0.149347 3,0.03341,0.,0.0301277,-0.1394349,0.,0.,0.,-0.2941165,0.0787932,0.0056 521,0.,0.081229,0.0143782,0.,0.,0.,0.1531956,0.083833,-0.0358912,0.,-0 .0832649,0.0886277,0.,0.,0.,0.1408947,-0.1592712,-0.0175867,0.,-0.0706 36,0.0439476,0.,0.,0.,-0.1414816,0.0528716,0.0280627,0.,0.072425,0.085 6001,0.,0.,0.,0.1415056,0.0138714,-0.1111036,0.,-0.0580551,-0.1291949, 0.,0.,0.,-0.1414811,0.1061758,0.0599687,0.,0.0156067,0.0322996,0.,0.,0 .,0.1415062,-0.1258672,0.0246378,0.,0.027921,-0.1629143,0.,0.,0.,-0.29 41162,0.0369687,0.0910055,0.,0.0154279,0.0562043,0.,0.,0.,0.1531961,0. 0619722,-0.0781556,0.,-0.0307813,0.1104869,0.,0.,0.,0.1408942|Polar=48 .1907778,-5.7099441,50.8600504,0.,0.,6.7658442|HyperPolar=4.9776611,-1 1.3183735,-5.4100064,10.9747471,0.,0.,0.,1.2520265,0.993153,0.|PG=CS [ SG(C4H6)]|NImag=1||0.96723820,0.01118568,0.57213109,0.,0.,0.13159814,- 0.10822663,-0.11829245,0.,0.13445111,-0.12178867,-0.24721812,0.,0.1381 6244,0.27954253,0.,0.,-0.04401483,0.,0.,0.02254977,-0.12646318,0.12678 446,0.,0.00709011,-0.00712970,0.,0.15587221,0.13149521,-0.22986490,0., 0.00980297,-0.02936233,0.,-0.14822003,0.25784254,0.,0.,-0.04188051,0., 0.,0.00876033,0.,0.,0.02250868,-0.64482084,-0.02990269,0.,-0.02924650, -0.01044768,0.,-0.03234978,0.00745219,0.,0.99842664,-0.03915861,-0.082 27524,0.,-0.03166460,-0.00232157,0.,0.02910202,0.00043610,0.,-0.023964 22,0.64411551,0.,0.,-0.05971649,0.,0.,0.00761139,0.,0.,0.00573296,0.,0 .,0.14482116,-0.02907640,-0.03149553,0.,-0.00293704,0.00037067,0.,-0.0 0064053,-0.00009441,0.,-0.09219574,-0.10792424,0.,0.12050188,-0.013151 69,-0.00501574,0.,0.00027202,0.00026423,0.,0.00006980,0.00062610,0.,-0 .10847117,-0.24821398,0.,0.12027952,0.29231920,0.,0.,0.00704638,0.,0., 0.00917277,0.,0.,-0.00391254,0.,0.,-0.04457173,0.,0.,0.02360890,-0.055 30267,0.03686380,0.,-0.00014775,-0.00028696,0.,-0.00323404,-0.00033468 ,0.,-0.17836003,0.14631127,0.,0.00621231,-0.00169427,0.,0.65184863,0.0 3528101,-0.00235058,0.,-0.00000740,0.00022171,0.,-0.00098898,0.0001401 4,0.,0.12269139,-0.24122846,0.,0.01560699,-0.03750492,0.,0.05703669,0. 99068733,0.,0.,0.00578730,0.,0.,-0.00478891,0.,0.,0.00985688,0.,0.,-0. 07273843,0.,0.,0.00800614,0.,0.,0.14482222,-0.00060075,0.00205234,0.,0 .00010391,-0.00003601,0.,-0.00039555,-0.00004541,0.,-0.03215788,0.0072 7326,0.,-0.00023175,0.00055183,0.,-0.28808998,-0.06269115,0.,0.3367317 3,0.00144318,-0.00265983,0.,-0.00011312,-0.00003484,0.,0.00057371,0.00 011596,0.,0.02457446,0.00086501,0.,0.00118016,-0.00063654,0.,-0.062144 01,-0.05232214,0.,0.06974638,0.07609145,0.,0.,0.00087950,0.,0.,0.00014 382,0.,0.,-0.00045037,0.,0.,0.00800626,0.,0.,0.00007695,0.,0.,-0.04457 127,0.,0.,0.02360856,-0.00288789,0.00208827,0.,-0.00051698,0.00083465, 0.,0.00010371,0.00001083,0.,0.01089478,0.02139265,0.,-0.00177856,0.002 32760,0.,-0.12671701,-0.15098869,0.,-0.01615565,-0.03451500,0.,0.59755 225,-0.00523197,-0.00215317,0.,0.00029587,-0.00009070,0.,-0.00024062,0 .00005069,0.,0.01980998,-0.06854807,0.,0.00171844,-0.00148203,0.,-0.16 024479,-0.60037137,0.,-0.01617099,-0.01793601,0.,0.09758657,0.94180729 ,0.,0.,0.00052362,0.,0.,0.00007278,0.,0.,-0.00029597,0.,0.,0.00578728, 0.,0.,0.00087950,0.,0.,-0.05971759,0.,0.,0.00704613,0.,0.,0.13159963,0 .00013775,0.00068163,0.,-0.00058351,0.00050467,0.,0.00001832,-0.000184 59,0.,0.00013734,-0.00035360,0.,-0.00006070,0.00000247,0.,-0.01304826, -0.01423308,0.,0.00024086,-0.00037202,0.,-0.29322354,-0.07855377,0.,0. 33326384,0.00014284,-0.00074541,0.,0.00152003,-0.00105672,0.,0.0000230 6,0.00005072,0.,-0.00007403,-0.00006335,0.,-0.00007464,0.00012977,0.,- 0.03545008,-0.01851944,0.,-0.00047066,-0.00291365,0.,-0.07505742,-0.06 222197,0.,0.09169821,0.08073031,0.,0.,0.00007279,0.,0.,0.00011113,0.,0 .,0.00038192,0.,0.,-0.00478894,0.,0.,0.00014381,0.,0.,0.00761115,0.,0. ,0.00917278,0.,0.,-0.04401455,0.,0.,0.02254968,0.00000251,0.00003448,0 .,0.00001325,-0.00018340,0.,-0.00000132,0.00011787,0.,-0.00032796,-0.0 0101388,0.,0.00020654,-0.00018612,0.,0.00683874,-0.00170672,0.,0.00055 504,-0.00037380,0.,-0.16727113,0.14103130,0.,-0.02688211,0.01774269,0. ,0.18686643,-0.00021697,0.00015189,0.,0.00002424,0.00005579,0.,0.00002 625,-0.00003501,0.,-0.00166816,-0.00276596,0.,0.00043300,-0.00048613,0 .,0.01994303,-0.03875219,0.,-0.00020960,-0.00056940,0.,0.13632056,-0.1 8905461,0.,0.00081008,0.00460969,0.,-0.15546245,0.22684591,0.,0.,-0.00 029597,0.,0.,0.00038192,0.,0.,-0.00070168,0.,0.,0.00985688,0.,0.,-0.00 045036,0.,0.,0.00573287,0.,0.,-0.00391253,0.,0.,-0.04188091,0.,0.,0.00 876040,0.,0.,0.02250909||0.00001361,-0.00003815,0.,-0.00001122,0.00000 283,0.,-0.00002052,0.00001644,0.,0.00001567,0.00002231,0.,0.00000359,- 0.00000506,0.,0.00002218,0.00000680,0.,-0.00000312,0.00000380,0.,-0.00 003099,0.00002453,0.,-0.00000007,-0.00001087,0.,0.00001087,-0.00002263 ,0.|||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 12:32:32 2013.