Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5456. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 09-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MALEI C_ANHYDRIDE_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; ------------------------- Maleic Anhydride AM1 Freq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00009 -0.12371 -1.13648 O -0.00046 -0.957 0. C -0.00009 -0.12371 1.13648 C 0.00032 1.30067 0.67432 C 0.00032 1.30067 -0.67432 H 0.00116 2.13129 1.38092 H 0.00116 2.13129 -1.38092 O -0.00009 -0.67063 2.22313 O -0.00009 -0.67063 -2.22313 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 -0.000086 -0.123709 -1.136482 2 8 0 -0.000464 -0.957002 0.000000 3 6 0 -0.000086 -0.123709 1.136482 4 6 0 0.000317 1.300672 0.674321 5 6 0 0.000317 1.300672 -0.674321 6 1 0 0.001158 2.131293 1.380918 7 1 0 0.001158 2.131293 -1.380918 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.272964 1.409244 0.000000 4 C 2.303881 2.356226 1.497483 0.000000 5 C 1.497483 2.356226 2.303881 1.348642 0.000000 6 H 3.379695 3.382973 2.268212 1.090510 2.216741 7 H 2.268212 3.382973 3.379695 2.216741 1.090510 8 O 3.403836 2.241495 1.216521 2.506960 3.504462 9 O 1.216521 2.241495 3.403836 3.504462 2.506960 6 7 8 9 6 H 0.000000 7 H 2.761836 0.000000 8 O 2.925767 4.565078 0.000000 9 O 4.565078 2.925767 4.446254 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000086 -0.123709 1.136482 2 8 0 0.000464 -0.957002 0.000000 3 6 0 0.000086 -0.123709 -1.136482 4 6 0 -0.000317 1.300672 -0.674321 5 6 0 -0.000317 1.300672 0.674321 6 1 0 -0.001158 2.131293 -1.380918 7 1 0 -0.001158 2.131293 1.380918 8 8 0 0.000086 -0.670634 -2.223127 9 8 0 0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988178 2.4790731 1.7868137 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 177.0211327804 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= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.42D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182116 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=873321. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.16D-01 Max=4.35D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.01D-02 Max=2.25D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=6.65D-03 Max=6.14D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=1.38D-03 Max=9.64D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=1.83D-04 Max=8.33D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=1.85D-05 Max=9.00D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=2.01D-06 Max=1.04D-05 NDo= 18 LinEq1: Iter= 7 NonCon= 16 RMS=2.66D-07 Max=1.21D-06 NDo= 18 LinEq1: Iter= 8 NonCon= 6 RMS=3.13D-08 Max=1.95D-07 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=4.34D-09 Max=2.40D-08 NDo= 18 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 -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687737 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252183 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153072 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809167 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 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809167 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 C 0.312263 2 O -0.252183 3 C 0.312263 4 C -0.153072 5 C -0.153072 6 H 0.190833 7 H 0.190833 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312263 2 O -0.252183 3 C 0.312263 4 C 0.037761 5 C 0.037761 8 O -0.223933 9 O -0.223933 APT charges: 1 1 C 1.146821 2 O -0.869033 3 C 1.146821 4 C -0.227372 5 C -0.227372 6 H 0.204177 7 H 0.204177 8 O -0.689106 9 O -0.689106 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.146821 2 O -0.869033 3 C 1.146821 4 C -0.023195 5 C -0.023195 8 O -0.689106 9 O -0.689106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211327804D+02 E-N=-3.014766259452D+02 KE=-2.375808658780D+01 Symmetry A' KE=-1.466706957764D+01 Symmetry A" KE=-9.091017010163D+00 Exact polarizability: 8.027 -0.012 37.652 0.000 0.000 78.554 Approx polarizability: 6.096 -0.008 28.182 0.000 0.000 71.439 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 --- -2.6169 -0.0303 -0.0262 -0.0008 2.2123 5.8551 Low frequencies --- 155.6571 265.7719 382.7400 Diagonal vibrational polarizability: 5.1687407 7.3194680 11.9047254 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 -- 155.6571 265.7719 382.7400 Red. masses -- 15.8569 3.6769 13.5035 Frc consts -- 0.2264 0.1530 1.1655 IR Inten -- 1.0504 0.0000 23.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.19 0.01 2 8 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 3 6 0.11 0.00 0.00 0.14 0.00 0.00 0.00 0.19 -0.01 4 6 0.04 0.00 0.00 0.27 0.00 0.00 0.00 0.21 -0.02 5 6 0.04 0.00 0.00 -0.27 0.00 0.00 0.00 0.21 0.02 6 1 -0.03 0.00 0.00 0.62 0.00 0.00 0.00 0.25 0.03 7 1 -0.03 0.00 0.00 -0.62 0.00 0.00 0.00 0.25 -0.03 8 8 -0.47 0.00 0.00 -0.14 0.00 0.00 0.00 -0.47 0.31 9 8 -0.47 0.00 0.00 0.14 0.00 0.00 0.00 -0.47 -0.31 4 5 6 A" A' A' Frequencies -- 522.1736 597.9275 696.9497 Red. masses -- 6.3627 3.2329 11.6600 Frc consts -- 1.0222 0.6810 3.3370 IR Inten -- 12.1218 3.3005 0.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.15 0.28 0.00 0.00 0.00 -0.02 -0.38 2 8 0.00 0.00 0.21 -0.16 0.00 0.00 0.00 -0.40 0.00 3 6 0.00 -0.23 0.15 0.28 0.00 0.00 0.00 -0.02 0.38 4 6 0.00 -0.16 -0.14 -0.02 0.00 0.00 0.00 0.12 0.03 5 6 0.00 0.16 -0.14 -0.02 0.00 0.00 0.00 0.12 -0.03 6 1 0.00 -0.37 -0.39 -0.64 0.00 0.00 0.00 -0.15 -0.28 7 1 0.00 0.37 -0.39 -0.64 0.00 0.00 0.00 -0.15 0.28 8 8 0.00 0.25 -0.09 -0.07 0.00 0.00 0.00 0.14 0.37 9 8 0.00 -0.25 -0.09 -0.07 0.00 0.00 0.00 0.14 -0.37 7 8 9 A" A" A' Frequencies -- 703.8348 761.3068 912.9507 Red. masses -- 3.6157 8.2801 1.5784 Frc consts -- 1.0553 2.8275 0.7751 IR Inten -- 0.0000 9.4915 116.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.00 0.00 0.24 -0.09 -0.11 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 3 6 -0.32 0.00 0.00 0.00 -0.24 -0.09 -0.11 0.00 0.00 4 6 0.10 0.00 0.00 0.00 -0.21 0.37 0.12 0.00 0.00 5 6 -0.10 0.00 0.00 0.00 0.21 0.37 0.12 0.00 0.00 6 1 0.62 0.00 0.00 0.00 -0.20 0.39 -0.69 0.00 0.00 7 1 -0.62 0.00 0.00 0.00 0.20 0.39 -0.69 0.00 0.00 8 8 0.08 0.00 0.00 0.00 -0.12 -0.21 0.02 0.00 0.00 9 8 -0.08 0.00 0.00 0.00 0.12 -0.21 0.02 0.00 0.00 10 11 12 A" A" A' Frequencies -- 976.9597 1051.6622 1086.0964 Red. masses -- 1.6991 2.3617 4.7242 Frc consts -- 0.9555 1.5389 3.2833 IR Inten -- 0.0000 22.5026 0.8142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.07 -0.03 0.00 -0.08 0.06 2 8 0.00 0.00 0.00 0.00 0.00 0.20 0.00 -0.19 0.00 3 6 0.06 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.08 -0.06 4 6 -0.17 0.00 0.00 0.00 0.13 -0.04 0.00 0.32 -0.01 5 6 0.17 0.00 0.00 0.00 -0.13 -0.04 0.00 0.32 0.01 6 1 0.68 0.00 0.00 0.00 0.52 0.42 0.00 -0.15 -0.57 7 1 -0.68 0.00 0.00 0.00 -0.52 0.42 0.00 -0.15 0.57 8 8 -0.01 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 -0.14 9 8 0.01 0.00 0.00 0.00 0.01 -0.08 0.00 -0.08 0.14 13 14 15 A' A" A" Frequencies -- 1098.0835 1199.0329 1300.7014 Red. masses -- 1.2362 5.0890 2.4840 Frc consts -- 0.8782 4.3107 2.4761 IR Inten -- 19.1030 274.4936 0.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.22 -0.19 0.00 0.08 0.03 2 8 0.00 -0.11 0.00 0.00 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.01 -0.02 0.00 0.22 -0.19 0.00 -0.08 0.03 4 6 0.00 0.04 0.01 0.00 -0.06 0.06 0.00 0.23 0.08 5 6 0.00 0.04 -0.01 0.00 0.06 0.06 0.00 -0.23 0.08 6 1 0.00 0.48 0.52 0.00 -0.43 -0.39 0.00 -0.34 -0.57 7 1 0.00 0.48 -0.52 0.00 0.43 -0.39 0.00 0.34 -0.57 8 8 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.02 -0.04 9 8 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.02 -0.04 16 17 18 A' A' A" Frequencies -- 1383.7920 1771.9205 2113.1459 Red. masses -- 8.2041 8.1933 13.1811 Frc consts -- 9.2560 15.1565 34.6786 IR Inten -- 135.4932 3.7315 711.4113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.42 0.22 0.00 0.01 0.03 0.00 -0.31 0.50 2 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.42 -0.22 0.00 0.01 -0.03 0.00 0.31 0.50 4 6 0.00 -0.13 -0.02 0.00 0.03 0.57 0.00 -0.04 -0.04 5 6 0.00 -0.13 0.02 0.00 0.03 -0.57 0.00 0.04 -0.04 6 1 0.00 -0.33 -0.29 0.00 -0.36 0.20 0.00 0.03 0.01 7 1 0.00 -0.33 0.29 0.00 -0.36 -0.20 0.00 -0.03 0.01 8 8 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.18 -0.35 9 8 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.18 -0.35 19 20 21 A' A" A' Frequencies -- 2195.4034 3240.3546 3252.6406 Red. masses -- 12.8634 1.0817 1.0972 Frc consts -- 36.5288 6.6918 6.8391 IR Inten -- 50.3142 112.8503 107.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.54 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.27 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 -0.02 0.00 -0.04 0.04 0.00 -0.05 0.04 5 6 0.00 0.06 0.02 0.00 0.04 0.04 0.00 -0.05 -0.04 6 1 0.00 0.04 -0.07 0.00 0.54 -0.46 0.00 0.54 -0.46 7 1 0.00 0.04 0.07 0.00 -0.54 -0.46 0.00 0.54 0.46 8 8 0.00 0.16 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.16 -0.32 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.04291 727.990311010.03321 X 0.00000 -0.00030 1.00000 Y 0.00000 1.00000 0.00030 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30709 0.11898 0.08575 Rotational constants (GHZ): 6.39882 2.47907 1.78681 Zero-point vibrational energy 153535.3 (Joules/Mol) 36.69583 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.96 382.39 550.68 751.29 860.28 (Kelvin) 1002.75 1012.66 1095.35 1313.53 1405.63 1513.11 1562.65 1579.90 1725.14 1871.42 1990.97 2549.40 3040.34 3158.69 4662.14 4679.82 Zero-point correction= 0.058479 (Hartree/Particle) Thermal correction to Energy= 0.063632 Thermal correction to Enthalpy= 0.064576 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058192 Sum of electronic and thermal Enthalpies= -0.057248 Sum of electronic and thermal Free Energies= -0.092496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.930 18.001 74.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.152 12.040 7.697 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.624 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323643D-13 -13.489934 -31.061720 Total V=0 0.256013D+14 13.408263 30.873666 Vib (Bot) 0.520637D-26 -26.283465 -60.519915 Vib (Bot) 1 0.130050D+01 0.114110 0.262749 Vib (Bot) 2 0.728728D+00 -0.137435 -0.316455 Vib (Bot) 3 0.471491D+00 -0.326527 -0.751855 Vib (Bot) 4 0.308503D+00 -0.510741 -1.176025 Vib (Bot) 5 0.250261D+00 -0.601607 -1.385251 Vib (V=0) 0.411842D+01 0.614731 1.415471 Vib (V=0) 1 0.189331D+01 0.277221 0.638324 Vib (V=0) 2 0.138377D+01 0.141063 0.324810 Vib (V=0) 3 0.118724D+01 0.074540 0.171634 Vib (V=0) 4 0.108751D+01 0.036435 0.083895 Vib (V=0) 5 0.105913D+01 0.024951 0.057451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163018D+06 5.212235 12.001614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019114 -0.000034594 -0.000046596 2 8 0.000007036 0.000083849 0.000000000 3 6 -0.000019114 -0.000034594 0.000046596 4 6 0.000042254 -0.000042367 0.000072568 5 6 0.000042254 -0.000042367 -0.000072568 6 1 -0.000025645 0.000008034 -0.000016803 7 1 -0.000025645 0.000008034 0.000016803 8 8 -0.000001013 0.000027003 -0.000016819 9 8 -0.000001013 0.000027003 0.000016819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083849 RMS 0.000036654 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 --- 0.08319 0.11469 0.16332 0.20706 0.24651 Eigenvalues --- 0.26591 0.29938 0.32419 0.54383 0.75847 Eigenvalues --- 0.78095 0.94032 0.95752 1.63555 2.27239 Eigenvalues --- 2.42678 Angle between quadratic step and forces= 60.88 degrees. ClnCor: largest displacement from symmetrization is 1.05D-14 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.33D-15 for atom 6. TrRot= 0.000015 -0.000015 0.000000 -0.000022 0.000000 -0.000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00016 -0.00002 0.00000 0.00011 0.00012 -0.00005 Y1 -0.23378 -0.00003 0.00000 -0.00005 -0.00007 -0.23384 Z1 -2.14764 -0.00005 0.00000 -0.00012 -0.00012 -2.14776 X2 -0.00088 0.00001 0.00000 0.00021 0.00015 -0.00073 Y2 -1.80847 0.00008 0.00000 0.00013 0.00012 -1.80835 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00016 -0.00002 0.00000 0.00011 0.00012 -0.00005 Y3 -0.23378 -0.00003 0.00000 -0.00005 -0.00007 -0.23384 Z3 2.14764 0.00005 0.00000 0.00012 0.00012 2.14776 X4 0.00060 0.00004 0.00000 0.00040 0.00052 0.00112 Y4 2.45791 -0.00004 0.00000 -0.00016 -0.00018 2.45773 Z4 1.27428 0.00007 0.00000 0.00005 0.00005 1.27433 X5 0.00060 0.00004 0.00000 0.00040 0.00052 0.00112 Y5 2.45791 -0.00004 0.00000 -0.00016 -0.00018 2.45773 Z5 -1.27428 -0.00007 0.00000 -0.00005 -0.00005 -1.27433 X6 0.00219 -0.00003 0.00000 -0.00058 -0.00038 0.00180 Y6 4.02756 0.00001 0.00000 0.00018 0.00017 4.02773 Z6 2.60956 -0.00002 0.00000 -0.00037 -0.00037 2.60919 X7 0.00219 -0.00003 0.00000 -0.00058 -0.00038 0.00180 Y7 4.02756 0.00001 0.00000 0.00018 0.00017 4.02773 Z7 -2.60956 0.00002 0.00000 0.00037 0.00037 -2.60919 X8 -0.00016 0.00000 0.00000 -0.00029 -0.00033 -0.00049 Y8 -1.26731 0.00003 0.00000 0.00004 0.00002 -1.26729 Z8 4.20110 -0.00002 0.00000 0.00013 0.00013 4.20123 X9 -0.00016 0.00000 0.00000 -0.00029 -0.00033 -0.00049 Y9 -1.26731 0.00003 0.00000 0.00004 0.00002 -1.26729 Z9 -4.20110 0.00002 0.00000 -0.00013 -0.00013 -4.20123 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-6.064888D-08 Optimization completed. -- Stationary point found. 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:37:21 2016.