Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4532. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_maleicanhydride _AM1_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 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=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 0.67442 1.30056 0. H 1.38085 2.1313 0.0001 C -0.67428 1.30068 -0.00004 H -1.38054 2.13159 -0.00001 C -1.13666 -0.12356 -0.00004 C 1.13646 -0.12387 0. O 2.22321 -0.6706 0.00009 O -2.22318 -0.67066 0.00012 O -0.00003 -0.95696 -0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674418 1.300556 0.000002 2 1 0 1.380853 2.131304 0.000095 3 6 0 -0.674283 1.300675 -0.000040 4 1 0 -1.380539 2.131592 -0.000006 5 6 0 -1.136657 -0.123559 -0.000044 6 6 0 1.136463 -0.123869 -0.000001 7 8 0 2.223210 -0.670595 0.000087 8 8 0 -2.223175 -0.670655 0.000120 9 8 0 -0.000030 -0.956964 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090501 0.000000 3 C 1.348701 2.216648 0.000000 4 H 2.216635 2.761392 1.090514 0.000000 5 C 2.303931 3.379684 1.497408 2.268300 0.000000 6 C 1.497489 2.268376 2.303937 3.379705 2.273120 7 O 2.506829 2.925783 3.504479 4.565004 3.404108 8 O 3.504528 4.565084 2.507032 2.926196 1.216485 9 O 2.356115 3.382933 2.356173 3.383043 1.409427 6 7 8 9 6 C 0.000000 7 O 1.216523 0.000000 8 O 3.403842 4.446385 0.000000 9 O 1.409136 2.241607 2.241505 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 0.674418 1.300556 0.000002 2 1 0 1.380852 2.131304 0.000095 3 6 0 -0.674283 1.300675 -0.000040 4 1 0 -1.380540 2.131592 -0.000006 5 6 0 -1.136657 -0.123559 -0.000044 6 6 0 1.136463 -0.123869 -0.000001 7 8 0 2.223210 -0.670594 0.000087 8 8 0 -2.223175 -0.670656 0.000120 9 8 0 -0.000030 -0.956964 -0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3991213 2.4789115 1.7867534 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0201233326 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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) = -0.121824203421 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 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=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.65D-03 Max=6.13D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.70D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=3.69D-08 Max=2.00D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=8.53D-09 Max=4.67D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56142 -1.46443 -1.39466 -1.28147 -0.99104 Alpha occ. eigenvalues -- -0.85097 -0.84154 -0.69441 -0.65603 -0.65401 Alpha occ. eigenvalues -- -0.61330 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44186 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03504 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12556 0.13332 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153068 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809177 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153138 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809183 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687660 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687699 7 O 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 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223978 0.000000 0.000000 8 O 0.000000 6.223846 0.000000 9 O 0.000000 0.000000 6.252251 Mulliken charges: 1 1 C -0.153068 2 H 0.190823 3 C -0.153138 4 H 0.190817 5 C 0.312340 6 C 0.312301 7 O -0.223978 8 O -0.223846 9 O -0.252251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037755 3 C 0.037680 5 C 0.312340 6 C 0.312301 7 O -0.223978 8 O -0.223846 9 O -0.252251 APT charges: 1 1 C -0.227274 2 H 0.204152 3 C -0.227575 4 H 0.204165 5 C 1.146967 6 C 1.146886 7 O -0.689163 8 O -0.689086 9 O -0.869064 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023122 3 C -0.023410 5 C 1.146967 6 C 1.146886 7 O -0.689163 8 O -0.689086 9 O -0.869064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 4.5777 Z= 0.0000 Tot= 4.5777 N-N= 1.770201233326D+02 E-N=-3.014747655718D+02 KE=-2.375804323430D+01 Exact polarizability: 78.557 0.001 37.653 0.000 0.000 8.027 Approx polarizability: 71.443 0.002 28.182 0.000 0.000 6.096 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 --- -0.0211 -0.0118 -0.0008 1.3622 3.2422 5.2832 Low frequencies --- 155.6624 265.8162 382.6823 Diagonal vibrational polarizability: 11.9079093 7.3209935 5.1691521 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 -- 155.6623 265.8162 382.6823 Red. masses -- 15.8567 3.6767 13.5038 Frc consts -- 0.2264 0.1531 1.1652 IR Inten -- 1.0501 0.0000 23.8339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.27 -0.02 -0.21 0.00 2 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 -0.25 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 -0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 -0.25 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 -0.19 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.14 -0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 0.47 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 0.14 -0.31 0.47 0.00 9 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 5 6 A A A Frequencies -- 522.1384 597.9236 696.9359 Red. masses -- 6.3634 3.2327 11.6600 Frc consts -- 1.0221 0.6809 3.3368 IR Inten -- 12.1275 3.3024 0.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 2 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.00 3 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 0.00 4 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 0.00 5 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 6 6 -0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 0.00 7 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.14 0.00 8 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.14 0.00 9 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 7 8 9 A A A Frequencies -- 703.8456 761.3167 912.9065 Red. masses -- 3.6152 8.2799 1.5785 Frc consts -- 1.0552 2.8275 0.7751 IR Inten -- 0.0000 9.4883 116.2655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 2 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 3 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 5 6 0.00 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 8 8 0.00 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 9 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 10 11 12 A A A Frequencies -- 976.9522 1051.6526 1086.1523 Red. masses -- 1.6992 2.3618 4.7158 Frc consts -- 0.9555 1.5390 3.2779 IR Inten -- 0.0000 22.5725 0.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.04 0.13 0.00 0.01 0.32 0.00 2 1 0.00 0.00 -0.68 -0.42 0.52 0.00 0.57 -0.15 0.00 3 6 0.00 0.00 -0.17 0.04 -0.13 0.00 -0.01 0.32 0.00 4 1 0.00 0.00 0.68 -0.42 -0.52 0.00 -0.57 -0.15 0.00 5 6 0.00 0.00 0.06 0.03 0.07 0.00 -0.06 -0.08 0.00 6 6 0.00 0.00 -0.06 0.03 -0.07 0.00 0.06 -0.08 0.00 7 8 0.00 0.00 0.01 0.08 -0.01 0.00 0.14 -0.08 0.00 8 8 0.00 0.00 -0.01 0.08 0.01 0.00 -0.14 -0.08 0.00 9 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.19 0.00 13 14 15 A A A Frequencies -- 1098.0871 1198.8191 1300.7928 Red. masses -- 1.2368 5.0866 2.4844 Frc consts -- 0.8787 4.3071 2.4768 IR Inten -- 19.1122 274.4199 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.06 -0.06 0.00 -0.08 0.23 0.00 2 1 0.52 -0.48 0.00 0.39 -0.43 0.00 0.57 -0.34 0.00 3 6 -0.01 -0.04 0.00 -0.06 0.06 0.00 -0.08 -0.23 0.00 4 1 -0.51 -0.47 0.00 0.39 0.43 0.00 0.57 0.34 0.00 5 6 0.02 -0.01 0.00 0.19 -0.23 0.00 -0.03 0.08 0.00 6 6 -0.02 -0.01 0.00 0.19 0.22 0.00 -0.03 -0.08 0.00 7 8 -0.01 0.01 0.00 0.06 -0.01 0.00 0.04 -0.02 0.00 8 8 0.02 0.01 0.00 0.05 0.01 0.00 0.04 0.02 0.00 9 8 0.00 0.11 0.00 -0.36 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1383.6717 1771.7406 2113.2286 Red. masses -- 8.2024 8.1960 13.1811 Frc consts -- 9.2524 15.1584 34.6813 IR Inten -- 135.4820 3.7309 711.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.00 0.57 -0.03 0.00 -0.04 0.04 0.00 2 1 0.29 -0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 3 6 -0.02 -0.13 0.00 -0.57 -0.03 0.00 -0.04 -0.04 0.00 4 1 -0.29 -0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 5 6 -0.22 0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 6 6 0.22 0.43 0.00 -0.03 -0.01 0.00 0.50 -0.31 0.00 7 8 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.35 0.18 0.00 8 8 0.02 -0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 0.00 9 8 0.00 -0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 2195.4625 3240.3664 3252.6470 Red. masses -- 12.8635 1.0817 1.0972 Frc consts -- 36.5309 6.6919 6.8390 IR Inten -- 50.3400 112.7793 107.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 2 1 -0.07 -0.04 0.00 -0.46 -0.53 0.00 0.46 0.54 0.00 3 6 0.02 -0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 4 1 0.07 -0.04 0.00 -0.46 0.54 0.00 -0.46 0.53 0.00 5 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.02953 728.037771010.06730 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30711 0.11897 0.08575 Rotational constants (GHZ): 6.39912 2.47891 1.78675 Zero-point vibrational energy 153533.5 (Joules/Mol) 36.69539 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.96 382.45 550.59 751.24 860.28 (Kelvin) 1002.73 1012.68 1095.36 1313.47 1405.61 1513.09 1562.73 1579.90 1724.83 1871.55 1990.79 2549.14 3040.46 3158.78 4662.16 4679.83 Zero-point correction= 0.058478 (Hartree/Particle) Thermal correction to Energy= 0.063631 Thermal correction to Enthalpy= 0.064575 Thermal correction to Gibbs Free Energy= 0.029327 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058193 Sum of electronic and thermal Enthalpies= -0.057249 Sum of electronic and thermal Free Energies= -0.092497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.002 74.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.152 12.040 7.697 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323879D-13 -13.489617 -31.060991 Total V=0 0.256012D+14 13.408260 30.873660 Vib (Bot) 0.521003D-26 -26.283160 -60.519212 Vib (Bot) 1 0.130045D+01 0.114095 0.262714 Vib (Bot) 2 0.728590D+00 -0.137517 -0.316644 Vib (Bot) 3 0.471581D+00 -0.326443 -0.751664 Vib (Bot) 4 0.308533D+00 -0.510698 -1.175925 Vib (Bot) 5 0.250264D+00 -0.601602 -1.385240 Vib (V=0) 0.411829D+01 0.614717 1.415439 Vib (V=0) 1 0.189326D+01 0.277211 0.638302 Vib (V=0) 2 0.138365D+01 0.141027 0.324728 Vib (V=0) 3 0.118731D+01 0.074562 0.171686 Vib (V=0) 4 0.108753D+01 0.036442 0.083910 Vib (V=0) 5 0.105913D+01 0.024951 0.057453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163022D+06 5.212246 12.001640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018522 -0.000032229 0.000005499 2 1 0.000001804 -0.000002340 -0.000002662 3 6 -0.000006499 -0.000001534 0.000003302 4 1 0.000000497 -0.000007300 -0.000002074 5 6 0.000110158 -0.000083109 0.000002394 6 6 0.000045184 0.000042880 -0.000007119 7 8 -0.000022691 -0.000007276 -0.000000013 8 8 -0.000023099 0.000020785 -0.000004576 9 8 -0.000086832 0.000070122 0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110158 RMS 0.000037790 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 --- 0.00955 0.01454 0.04591 0.05062 0.05133 Eigenvalues --- 0.08316 0.11470 0.16332 0.20704 0.24650 Eigenvalues --- 0.26590 0.29939 0.32419 0.54384 0.75818 Eigenvalues --- 0.78112 0.94015 0.95765 1.63513 2.27256 Eigenvalues --- 2.42692 Angle between quadratic step and forces= 59.09 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000014 0.000004 -0.000007 -0.000005 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.27447 -0.00002 0.00000 -0.00003 0.00000 1.27446 Y1 2.45769 -0.00003 0.00000 0.00003 0.00003 2.45772 Z1 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 X2 2.60943 0.00000 0.00000 -0.00009 -0.00004 2.60939 Y2 4.02758 0.00000 0.00000 0.00009 0.00007 4.02765 Z2 0.00018 0.00000 0.00000 -0.00014 -0.00013 0.00005 X3 -1.27421 -0.00001 0.00000 -0.00002 0.00001 -1.27420 Y3 2.45792 0.00000 0.00000 -0.00010 -0.00007 2.45785 Z3 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 X4 -2.60884 0.00000 0.00000 -0.00019 -0.00014 -2.60898 Y4 4.02813 -0.00001 0.00000 -0.00027 -0.00022 4.02791 Z4 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 X5 -2.14797 0.00011 0.00000 0.00021 0.00021 -2.14776 Y5 -0.23349 -0.00008 0.00000 -0.00024 -0.00019 -0.23369 Z5 -0.00008 0.00000 0.00000 0.00008 0.00007 -0.00001 X6 2.14760 0.00005 0.00000 0.00015 0.00015 2.14776 Y6 -0.23408 0.00004 0.00000 0.00019 0.00018 -0.23390 Z6 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 X7 4.20126 -0.00002 0.00000 -0.00007 -0.00008 4.20118 Y7 -1.26724 -0.00001 0.00000 -0.00017 -0.00021 -1.26745 Z7 0.00016 0.00000 0.00000 -0.00015 -0.00013 0.00003 X8 -4.20119 -0.00002 0.00000 -0.00007 -0.00009 -4.20128 Y8 -1.26735 0.00002 0.00000 0.00025 0.00032 -1.26704 Z8 0.00023 0.00000 0.00000 -0.00024 -0.00026 -0.00004 X9 -0.00006 -0.00009 0.00000 0.00000 -0.00002 -0.00008 Y9 -1.80840 0.00007 0.00000 0.00008 0.00010 -1.80830 Z9 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-3.936625D-08 Optimization completed. -- Stationary point found. 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8,0.00000015,-0.00096567,0.00001712,-0.00001977,-0.04936443,-0.0000215 2,-0.00002295,-0.04933465,-0.00001127,0.00000020,0.01113799,0.00001129 ,0.00000030,0.01114015,0.00000530,0.00005427,0.04212615||0.00001852,0. 00003223,-0.00000550,-0.00000180,0.00000234,0.00000266,0.00000650,0.00 000153,-0.00000330,-0.00000050,0.00000730,0.00000207,-0.00011016,0.000 08311,-0.00000239,-0.00004518,-0.00004288,0.00000712,0.00002269,0.0000 0728,0.00000001,0.00002310,-0.00002078,0.00000458,0.00008683,-0.000070 12,-0.00000525|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:54:32 2015.