Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10408. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX213-Dioxole-FRE.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=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=3900000,71=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 1.18347 -0.00001 0.00004 C -1.00547 0.67276 -0.00001 C -1.00548 -0.67275 0.00003 H 1.76039 -0.00002 0.93361 H -1.73871 1.44956 -0.00001 H -1.73872 -1.44954 0.00009 H 1.76053 0.00001 -0.93346 O 0.30758 -1.16657 -0.00005 O 0.30759 1.16657 -0.00002 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995716 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321360 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183467 0.000001 0.000035 2 6 0 1.005476 -0.672755 -0.000012 3 6 0 1.005478 0.672752 0.000025 4 1 0 -1.760393 0.000018 0.933613 5 1 0 1.738714 -1.449549 -0.000005 6 1 0 1.738715 1.449548 0.000086 7 1 0 -1.760534 -0.000017 -0.933458 8 8 0 -0.307588 1.166571 -0.000050 9 8 0 -0.307590 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1046826095 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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(RPM6) = -0.880312213643E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.40D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-10 Max=4.33D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 Alpha occ. eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04725 0.06922 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17394 0.18076 0.19878 0.20041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810790 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867011 0.000000 0.000000 8 O 0.000000 6.393394 0.000000 9 O 0.000000 0.000000 6.393394 Mulliken charges: 1 1 C 0.198395 2 C -0.028000 3 C -0.028000 4 H 0.132982 5 H 0.189210 6 H 0.189210 7 H 0.132989 8 O -0.393394 9 O -0.393394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464367 2 C 0.161210 3 C 0.161210 8 O -0.393394 9 O -0.393394 APT charges: 1 1 C 0.361125 2 C 0.081411 3 C 0.081410 4 H 0.094091 5 H 0.236769 6 H 0.236769 7 H 0.094103 8 O -0.592838 9 O -0.592838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549320 2 C 0.318180 3 C 0.318180 8 O -0.592838 9 O -0.592838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3955 Y= 0.0000 Z= 0.0003 Tot= 0.3955 N-N= 1.171046826095D+02 E-N=-1.997914379705D+02 KE=-1.523833814652D+01 Exact polarizability: 32.804 0.000 47.202 0.000 0.001 11.155 Approx polarizability: 25.494 0.000 38.697 0.000 0.000 6.711 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 --- -7.6166 -6.8310 -2.4726 -0.0005 0.0518 0.1450 Low frequencies --- 215.2873 404.4735 695.3067 Diagonal vibrational polarizability: 4.3756838 5.1816658 21.6062388 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 -- 215.2873 404.4734 695.3067 Red. masses -- 2.8370 2.8949 6.8691 Frc consts -- 0.0775 0.2790 1.9566 IR Inten -- 31.3000 0.0000 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 4 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 7 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 792.9029 797.8995 825.5064 Red. masses -- 1.5065 8.3761 1.1868 Frc consts -- 0.5580 3.1419 0.4765 IR Inten -- 0.0000 5.3756 81.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.1696 987.9855 1023.2916 Red. masses -- 2.3213 1.4893 1.0389 Frc consts -- 1.3059 0.8565 0.6409 IR Inten -- 78.8603 2.8866 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1045.8105 1047.2257 1121.1741 Red. masses -- 2.1308 6.2356 2.4444 Frc consts -- 1.3731 4.0291 1.8103 IR Inten -- 27.2632 58.0372 2.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 6 -0.03 0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 4 1 0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 6 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 7 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 8 8 -0.07 -0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 -0.24 0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.2182 1197.5909 1284.4340 Red. masses -- 3.2960 1.2767 1.1298 Frc consts -- 2.7096 1.0789 1.0982 IR Inten -- 145.8864 2.6433 3.3521 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9367 1698.8432 2659.6615 Red. masses -- 1.6735 7.5883 1.0966 Frc consts -- 1.6842 12.9033 4.5702 IR Inten -- 27.2561 18.5329 39.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 8 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8920 2771.3161 2785.0851 Red. masses -- 1.0397 1.0757 1.0953 Frc consts -- 4.4554 4.8677 5.0058 IR Inten -- 32.7684 236.5029 131.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.81618 215.65214 410.92234 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40164 0.21078 Rotational constants (GHZ): 8.68432 8.36876 4.39193 Zero-point vibrational energy 164582.3 (Joules/Mol) 39.33611 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.75 581.95 1000.39 1140.81 1148.00 (Kelvin) 1187.72 1405.93 1421.49 1472.29 1504.69 1506.72 1613.12 1699.51 1723.06 1848.01 1880.39 2444.25 3826.65 3880.22 3987.30 4007.11 Zero-point correction= 0.062686 (Hartree/Particle) Thermal correction to Energy= 0.066963 Thermal correction to Enthalpy= 0.067907 Thermal correction to Gibbs Free Energy= 0.035752 Sum of electronic and zero-point Energies= -0.025345 Sum of electronic and thermal Energies= -0.021068 Sum of electronic and thermal Enthalpies= -0.020124 Sum of electronic and thermal Free Energies= -0.052279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.020 14.834 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.873 4.512 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358998D-16 -16.444908 -37.865799 Total V=0 0.244697D+13 12.388628 28.525871 Vib (Bot) 0.307613D-28 -28.511996 -65.651296 Vib (Bot) 1 0.920588D+00 -0.035935 -0.082743 Vib (Bot) 2 0.439215D+00 -0.357323 -0.822766 Vib (V=0) 0.209672D+01 0.321541 0.740374 Vib (V=0) 1 0.154761D+01 0.189661 0.436710 Vib (V=0) 2 0.116551D+01 0.066518 0.153163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485784D+05 4.686443 10.790933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188127 -0.000000081 -0.000003030 2 6 0.000032041 -0.000046784 0.000004070 3 6 0.000032288 0.000046192 -0.000002768 4 1 0.000061206 0.000000618 -0.000023786 5 1 -0.000034019 0.000086179 -0.000000540 6 1 -0.000034013 -0.000085816 -0.000001475 7 1 0.000060014 -0.000000816 0.000024713 8 8 0.000035369 -0.000051344 0.000003389 9 8 0.000035242 0.000051851 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188127 RMS 0.000052803 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 --- 0.00652 0.01718 0.04660 0.05681 0.06238 Eigenvalues --- 0.06401 0.06682 0.12506 0.12916 0.15521 Eigenvalues --- 0.17418 0.18545 0.30092 0.41567 0.51820 Eigenvalues --- 0.57617 0.65228 0.67312 0.68221 0.77636 Eigenvalues --- 1.45512 Angle between quadratic step and forces= 51.64 degrees. Linear search not attempted -- first point. TrRot= -0.000099 0.000000 0.000025 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.23643 -0.00019 0.00000 -0.00042 -0.00052 2.23591 Y1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z1 0.00007 0.00000 0.00000 -0.00002 0.00002 0.00008 X2 -1.90007 0.00003 0.00000 -0.00015 -0.00024 -1.90032 Y2 1.27133 -0.00005 0.00000 0.00001 0.00001 1.27134 Z2 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 X3 -1.90008 0.00003 0.00000 -0.00014 -0.00024 -1.90033 Y3 -1.27131 0.00005 0.00000 -0.00001 -0.00001 -1.27132 Z3 0.00005 0.00000 0.00000 -0.00005 -0.00003 0.00002 X4 3.32666 0.00006 0.00000 0.00078 0.00067 3.32733 Y4 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 Z4 1.76427 -0.00002 0.00000 -0.00066 -0.00062 1.76365 X5 -3.28568 -0.00003 0.00000 0.00020 0.00010 -3.28558 Y5 2.73926 0.00009 0.00000 0.00077 0.00077 2.74003 Z5 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 X6 -3.28570 -0.00003 0.00000 0.00020 0.00010 -3.28561 Y6 -2.73924 -0.00009 0.00000 -0.00077 -0.00077 -2.74000 Z6 0.00016 0.00000 0.00000 -0.00017 -0.00016 0.00000 X7 3.32693 0.00006 0.00000 0.00056 0.00046 3.32739 Y7 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 Z7 -1.76398 0.00002 0.00000 0.00049 0.00053 -1.76345 X8 0.58125 0.00004 0.00000 -0.00006 -0.00016 0.58109 Y8 -2.20450 -0.00005 0.00000 -0.00008 -0.00008 -2.20458 Z8 -0.00009 0.00000 0.00000 0.00013 0.00016 0.00006 X9 0.58127 0.00004 0.00000 -0.00006 -0.00016 0.58111 Y9 2.20450 0.00005 0.00000 0.00008 0.00008 2.20458 Z9 -0.00003 0.00000 0.00000 0.00005 0.00008 0.00005 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.510003D-07 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 Thu Nov 02 22:14:28 2017.