Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3888. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene opt imised am1 ylc - Copy.chk Default route: MaxDisk=10GB ------------------------------------------ # freq am1 geom=connectivity int=ultrafine ------------------------------------------ 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=2,75=-5,140=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50417 -0.50727 -0.03568 C 0.72344 0.57241 0.04663 H 2.59726 -0.44106 0.03935 H 1.11005 -1.52071 -0.18613 C -0.72344 0.57242 -0.0466 H 1.17471 1.57084 0.1905 C -1.50418 -0.50726 0.03567 H -1.17469 1.57085 -0.19049 H -2.59725 -0.44107 -0.03962 H -1.11008 -1.52068 0.18632 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 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130345 0.000000 4 H 1.097738 2.141210 1.851566 0.000000 5 C 2.475497 1.449881 3.472977 2.786090 0.000000 6 H 2.116188 1.105081 2.468656 3.115078 2.157781 7 C 3.009197 2.475501 4.101977 2.812549 1.334927 8 H 3.393945 2.157782 4.281150 3.844188 1.105083 9 H 4.101961 3.472982 5.195115 3.864083 2.130350 10 H 2.812575 2.786095 3.864135 2.251146 2.141213 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281171 1.097661 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8115690 5.8797160 4.6035594 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079868511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853414045E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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. 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=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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.98D-01 Max=3.61D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.36D-02 Max=2.39D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.11D-03 Max=2.18D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.14D-04 Max=2.27D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.25D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=4.49D-06 Max=2.10D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.60D-07 Max=2.76D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 5 RMS=8.50D-08 Max=2.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=3.74D-08 NDo= 33 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 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) (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 -- -1.32748 -1.12529 -0.88743 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55060 -0.51613 -0.45257 -0.43705 -0.43599 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14594 0.15715 Alpha virt. eigenvalues -- 0.16974 0.18688 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136753 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887839 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879736 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.208331 0.000000 0.000000 0.000000 8 H 0.000000 0.879735 0.000000 0.000000 9 H 0.000000 0.000000 0.887342 0.000000 10 H 0.000000 0.000000 0.000000 0.887839 Mulliken charges: 1 1 C -0.208329 2 C -0.136753 3 H 0.112658 4 H 0.112161 5 C -0.136754 6 H 0.120264 7 C -0.208331 8 H 0.120265 9 H 0.112658 10 H 0.112161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016490 2 C -0.016490 5 C -0.016489 7 C 0.016488 APT charges: 1 1 C -0.194389 2 C -0.086207 3 H 0.104436 4 H 0.082544 5 C -0.086209 6 H 0.093616 7 C -0.194390 8 H 0.093618 9 H 0.104435 10 H 0.082544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007410 2 C 0.007410 5 C 0.007409 7 C -0.007410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 N-N= 7.000798685112D+01 E-N=-1.117238339983D+02 KE=-1.339885100847D+01 Exact polarizability: 54.994 0.000 43.446 -0.444 0.000 7.379 Approx polarizability: 34.614 0.000 33.528 -0.417 0.000 5.306 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1777 -2.0576 -0.2709 0.0038 0.0975 3.0764 Low frequencies --- 53.2076 304.4550 480.2843 Diagonal vibrational polarizability: 0.2597282 0.5066873 4.3085479 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 -- 53.2066 304.4550 480.2843 Red. masses -- 1.4972 2.5658 1.1702 Frc consts -- 0.0025 0.1401 0.1590 IR Inten -- 0.0252 0.0412 7.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.08 0.23 0.07 0.00 0.01 -0.01 0.04 2 6 0.01 0.01 -0.12 0.00 -0.10 -0.01 -0.02 -0.03 -0.07 3 1 0.00 0.01 -0.11 0.22 0.36 -0.03 -0.02 0.00 0.54 4 1 -0.03 -0.06 0.46 0.48 -0.03 0.05 0.11 0.02 -0.37 5 6 -0.01 0.01 0.12 0.00 -0.10 0.01 -0.02 0.03 -0.07 6 1 0.05 0.05 -0.49 -0.11 -0.03 -0.04 -0.04 -0.06 0.21 7 6 0.01 -0.01 -0.08 -0.23 0.07 0.00 0.01 0.01 0.04 8 1 -0.05 0.05 0.49 0.11 -0.03 0.04 -0.04 0.06 0.21 9 1 0.00 0.01 0.11 -0.22 0.36 0.03 -0.02 0.00 0.54 10 1 0.03 -0.06 -0.46 -0.48 -0.03 -0.05 0.11 -0.02 -0.37 4 5 6 A A A Frequencies -- 593.5555 696.4366 942.5051 Red. masses -- 2.0391 1.3090 1.1504 Frc consts -- 0.4233 0.3741 0.6021 IR Inten -- 0.6030 0.2123 39.3232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 2 6 0.11 0.17 -0.01 -0.01 -0.01 0.12 0.00 -0.01 0.08 3 1 -0.06 -0.36 0.14 0.03 0.05 -0.56 -0.02 0.01 0.19 4 1 -0.45 0.21 -0.13 -0.05 -0.04 0.39 0.05 0.02 -0.27 5 6 0.11 -0.17 -0.01 0.01 -0.01 -0.12 0.00 0.01 0.08 6 1 0.01 0.19 0.04 -0.03 0.00 0.14 0.06 0.06 -0.61 7 6 -0.07 -0.05 0.01 0.01 0.01 0.01 0.00 0.00 -0.02 8 1 0.01 -0.19 0.04 0.03 0.00 -0.14 0.06 -0.06 -0.61 9 1 -0.06 0.36 0.14 -0.03 0.05 0.56 -0.02 -0.01 0.19 10 1 -0.45 -0.21 -0.13 0.05 -0.04 -0.39 0.05 -0.02 -0.27 7 8 9 A A A Frequencies -- 957.6519 996.6740 1052.0843 Red. masses -- 1.3899 1.4290 1.3792 Frc consts -- 0.7510 0.8363 0.8994 IR Inten -- 0.0125 0.5967 1.1935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.12 2 6 -0.06 0.00 -0.01 -0.02 -0.02 0.14 0.00 0.00 -0.05 3 1 -0.13 0.54 0.05 -0.02 0.04 0.03 0.03 0.06 -0.48 4 1 0.36 -0.18 0.02 0.03 0.02 -0.23 0.03 0.06 -0.50 5 6 0.06 0.00 0.01 0.02 -0.02 -0.14 0.00 0.00 0.05 6 1 0.07 -0.07 0.06 0.03 0.08 -0.65 0.00 0.00 0.02 7 6 0.12 -0.02 0.01 0.01 0.00 0.01 0.01 -0.01 -0.12 8 1 -0.07 -0.07 -0.05 -0.03 0.08 0.65 0.00 0.00 -0.02 9 1 0.13 0.54 -0.05 0.02 0.04 -0.03 -0.03 0.06 0.48 10 1 -0.36 -0.18 -0.02 -0.03 0.02 0.23 -0.03 0.06 0.50 10 11 12 A A A Frequencies -- 1054.5974 1085.0661 1186.2929 Red. masses -- 1.3377 1.6535 1.4404 Frc consts -- 0.8765 1.1470 1.1943 IR Inten -- 91.6906 2.8022 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.12 -0.12 -0.03 -0.01 0.04 -0.05 0.00 2 6 0.00 0.00 -0.03 0.08 0.09 0.00 0.10 0.07 0.03 3 1 0.03 0.05 -0.48 -0.13 0.48 0.04 0.05 -0.05 -0.02 4 1 0.02 0.06 -0.50 0.35 -0.18 0.00 0.21 -0.10 0.00 5 6 0.00 0.00 -0.03 0.08 -0.09 0.00 -0.10 0.07 -0.03 6 1 -0.01 0.00 -0.02 0.25 -0.01 0.06 0.63 -0.17 0.01 7 6 -0.01 0.01 0.12 -0.12 0.03 -0.01 -0.04 -0.05 0.00 8 1 -0.01 0.00 -0.02 0.25 0.01 0.06 -0.63 -0.17 -0.01 9 1 0.03 -0.05 -0.48 -0.13 -0.48 0.04 -0.05 -0.05 0.02 10 1 0.02 -0.07 -0.50 0.35 0.18 0.00 -0.21 -0.10 0.00 13 14 15 A A A Frequencies -- 1288.1584 1355.0009 1401.6777 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1184 1.5369 1.2626 IR Inten -- 0.0459 0.0001 0.8622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 -0.01 -0.07 -0.01 -0.02 0.03 0.00 2 6 0.04 0.02 0.01 0.09 0.07 0.01 -0.03 0.04 0.00 3 1 0.00 -0.03 -0.01 0.02 -0.15 -0.02 0.03 -0.50 -0.06 4 1 0.17 -0.13 -0.01 0.37 -0.21 -0.01 0.45 -0.16 0.01 5 6 0.04 -0.02 0.01 -0.09 0.07 -0.01 -0.03 -0.04 0.00 6 1 -0.60 0.30 -0.01 -0.43 0.30 0.00 0.12 -0.03 0.01 7 6 0.00 0.06 -0.01 0.01 -0.07 0.01 -0.02 -0.03 0.00 8 1 -0.60 -0.30 -0.01 0.43 0.30 0.00 0.12 0.03 0.01 9 1 0.00 0.03 -0.01 -0.02 -0.15 0.02 0.03 0.50 -0.06 10 1 0.17 0.13 -0.01 -0.37 -0.21 0.01 0.45 0.16 0.01 16 17 18 A A A Frequencies -- 1449.5179 1836.1590 1867.6893 Red. masses -- 1.4062 7.6933 9.5350 Frc consts -- 1.7407 15.2822 19.5966 IR Inten -- 4.0998 0.7195 0.3934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.01 -0.22 0.30 0.02 0.22 -0.29 -0.02 2 6 -0.10 -0.02 -0.01 0.25 -0.33 -0.02 -0.42 0.29 0.01 3 1 0.01 -0.52 -0.06 -0.20 -0.10 -0.03 0.20 0.01 0.01 4 1 0.42 -0.11 0.01 0.16 0.16 0.03 -0.16 -0.16 -0.02 5 6 0.10 -0.02 0.01 0.25 0.33 -0.02 0.42 0.29 -0.01 6 1 0.09 -0.10 0.00 -0.29 -0.06 -0.03 0.01 0.15 0.03 7 6 0.04 0.08 -0.01 -0.22 -0.30 0.02 -0.22 -0.29 0.02 8 1 -0.09 -0.10 0.00 -0.29 0.06 -0.03 -0.01 0.15 -0.03 9 1 -0.01 -0.52 0.06 -0.20 0.10 -0.03 -0.20 0.01 -0.01 10 1 -0.42 -0.11 -0.01 0.16 -0.16 0.03 0.16 -0.16 0.02 19 20 21 A A A Frequencies -- 3142.4822 3150.0657 3178.5152 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2583 6.3182 6.5674 IR Inten -- 0.3586 15.3327 9.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 -0.01 2 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 3 1 -0.14 0.00 -0.01 -0.20 0.00 -0.01 0.47 0.01 0.03 4 1 -0.07 -0.18 -0.03 -0.08 -0.23 -0.03 0.15 0.44 0.06 5 6 -0.02 0.05 -0.01 0.02 -0.05 0.01 -0.01 0.02 0.00 6 1 0.27 0.60 0.09 0.26 0.57 0.08 0.09 0.22 0.03 7 6 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 -0.01 8 1 0.27 -0.60 0.09 -0.26 0.57 -0.08 0.09 -0.22 0.03 9 1 -0.14 0.00 -0.01 0.20 0.00 0.01 0.47 -0.01 0.03 10 1 -0.07 0.18 -0.03 0.08 -0.23 0.03 0.15 -0.44 0.06 22 23 24 A A A Frequencies -- 3180.4305 3214.1389 3215.5347 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5785 6.4157 6.4166 IR Inten -- 20.1471 41.3126 17.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.01 -0.03 0.04 0.00 0.03 -0.03 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.43 -0.01 -0.03 0.51 0.04 0.04 -0.52 -0.04 -0.04 4 1 -0.15 -0.43 -0.06 -0.18 -0.45 -0.07 0.18 0.44 0.07 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 -0.29 -0.04 -0.01 -0.03 0.00 0.01 0.02 0.00 7 6 -0.05 0.04 -0.01 -0.03 -0.04 0.00 -0.03 -0.03 0.00 8 1 0.13 -0.29 0.04 -0.01 0.03 0.00 -0.01 0.02 0.00 9 1 0.43 -0.01 0.03 0.51 -0.04 0.04 0.52 -0.04 0.04 10 1 0.15 -0.43 0.06 -0.18 0.45 -0.07 -0.18 0.44 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.71817 306.94360 392.03170 X 1.00000 0.00000 0.00278 Y 0.00000 1.00000 -0.00001 Z -0.00278 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99880 0.28218 0.22094 Rotational constants (GHZ): 20.81157 5.87972 4.60356 Zero-point vibrational energy 225389.5 (Joules/Mol) 53.86938 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.55 438.04 691.02 853.99 1002.02 (Kelvin) 1356.05 1377.85 1433.99 1513.71 1517.33 1561.17 1706.81 1853.37 1949.54 2016.70 2085.53 2641.82 2687.18 4521.33 4532.24 4573.17 4575.92 4624.42 4626.43 Zero-point correction= 0.085846 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091650 Thermal correction to Gibbs Free Energy= 0.058398 Sum of electronic and zero-point Energies= 0.134632 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.919 15.696 69.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.141 9.734 8.240 Vibration 1 0.596 1.976 4.695 Vibration 2 0.695 1.665 1.392 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.137666D-26 -26.861174 -61.850139 Total V=0 0.421997D+13 12.625309 29.070849 Vib (Bot) 0.241059D-38 -38.617877 -88.920949 Vib (Bot) 1 0.388404D+01 0.589284 1.356876 Vib (Bot) 2 0.623071D+00 -0.205462 -0.473094 Vib (Bot) 3 0.348139D+00 -0.458247 -1.055153 Vib (Bot) 4 0.253234D+00 -0.596477 -1.373440 Vib (V=0) 0.738934D+01 0.868606 2.000039 Vib (V=0) 1 0.441609D+01 0.645038 1.485255 Vib (V=0) 2 0.129889D+01 0.113571 0.261507 Vib (V=0) 3 0.110926D+01 0.045034 0.103696 Vib (V=0) 4 0.106047D+01 0.025499 0.058713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365672D+05 4.563091 10.506906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006250 -0.000003790 -0.000007101 2 6 0.000016285 -0.000008096 0.000002577 3 1 -0.000001065 0.000003999 0.000006253 4 1 -0.000005734 0.000001991 -0.000000277 5 6 -0.000020147 -0.000013298 -0.000000412 6 1 0.000003320 0.000006829 -0.000000737 7 6 -0.000003562 -0.000000018 0.000008044 8 1 -0.000002505 0.000005525 -0.000002882 9 1 0.000001114 0.000004970 -0.000000446 10 1 0.000006043 0.000001888 -0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020147 RMS 0.000006805 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 --- 0.00016 0.00851 0.01161 0.02347 0.02955 Eigenvalues --- 0.05523 0.06094 0.06924 0.07905 0.10578 Eigenvalues --- 0.11541 0.14047 0.16738 0.17999 0.26719 Eigenvalues --- 0.29385 0.44026 0.57259 0.70458 0.84014 Eigenvalues --- 0.84740 1.00653 1.64854 1.67769 Angle between quadratic step and forces= 83.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000005 -0.000005 0.000000 0.000009 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84248 0.00001 0.00000 0.00002 0.00002 2.84250 Y1 -0.95860 0.00000 0.00000 0.00001 0.00000 -0.95859 Z1 -0.06743 -0.00001 0.00000 -0.00019 -0.00023 -0.06766 X2 1.36711 0.00002 0.00000 0.00001 0.00001 1.36712 Y2 1.08170 -0.00001 0.00000 -0.00003 -0.00004 1.08166 Z2 0.08812 0.00000 0.00000 0.00012 0.00010 0.08822 X3 4.90812 0.00000 0.00000 -0.00002 -0.00002 4.90810 Y3 -0.83348 0.00000 0.00000 -0.00002 -0.00002 -0.83350 Z3 0.07436 0.00001 0.00000 0.00040 0.00035 0.07471 X4 2.09768 -0.00001 0.00000 -0.00004 -0.00004 2.09764 Y4 -2.87372 0.00000 0.00000 0.00013 0.00013 -2.87359 Z4 -0.35174 0.00000 0.00000 -0.00089 -0.00091 -0.35265 X5 -1.36710 -0.00002 0.00000 -0.00001 -0.00001 -1.36711 Y5 1.08171 -0.00001 0.00000 -0.00004 -0.00004 1.08167 Z5 -0.08807 0.00000 0.00000 -0.00021 -0.00020 -0.08827 X6 2.21987 0.00000 0.00000 -0.00006 -0.00006 2.21982 Y6 2.96846 0.00001 0.00000 -0.00006 -0.00007 2.96840 Z6 0.35999 0.00000 0.00000 0.00068 0.00066 0.36065 X7 -2.84248 0.00000 0.00000 -0.00002 -0.00002 -2.84250 Y7 -0.95858 0.00000 0.00000 0.00001 0.00001 -0.95858 Z7 0.06740 0.00001 0.00000 0.00023 0.00025 0.06765 X8 -2.21984 0.00000 0.00000 0.00005 0.00004 -2.21980 Y8 2.96848 0.00001 0.00000 -0.00008 -0.00008 2.96840 Z8 -0.35998 0.00000 0.00000 -0.00077 -0.00075 -0.36073 X9 -4.90809 0.00000 0.00000 -0.00001 -0.00001 -4.90810 Y9 -0.83350 0.00000 0.00000 0.00003 0.00003 -0.83348 Z9 -0.07488 0.00000 0.00000 0.00012 0.00016 -0.07472 X10 -2.09774 0.00001 0.00000 0.00008 0.00008 -2.09766 Y10 -2.87366 0.00000 0.00000 0.00010 0.00009 -2.87357 Z10 0.35210 -0.00001 0.00000 0.00057 0.00058 0.35268 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-3.291900D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 13:20:16 2014.