Entering Link 1 = L1.EXE PID= 2758. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 26-Nov-1995 *********************************************** %chk=631smf Default route: MaxDisk=209715200 -------------------- #RHF/6-31G* FREQ MP2 -------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=3,8=1,9=4000,10=1,19=11,23=2,27=209715200,30=-1/1,4; 11/6=1,8=1,15=11,17=12,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,23=2,27=209715200,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; ------------------------------------ Dimer deposition tool, using oxygens ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 H 1 R3 2 A3 H 2 R3 1 A3 3 0. 0 O 1 R5 2 A5 3 -180. 0 O 2 R5 1 A5 4 180. 0 C 5 R7 1 A7 2 0. 0 C 6 R7 2 A7 1 0. 0 Variables: R2 1.34745 R3 1.08262 R5 1.42692 R7 1.36795 A3 121.72039 A5 127.07682 A7 101.00748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3475 calculate D2E/DX2 analytically ! ! R3 1.0826 calculate D2E/DX2 analytically ! ! R5 1.4269 calculate D2E/DX2 analytically ! ! R7 1.3679 calculate D2E/DX2 analytically ! ! A3 121.7204 calculate D2E/DX2 analytically ! ! A5 127.0768 calculate D2E/DX2 analytically ! ! A7 101.0075 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.347450( 1) 3 3 H 1 1.082624( 2) 2 121.720( 8) 4 4 H 2 1.082624( 3) 1 121.720( 9) 3 0.000( 14) 0 5 5 O 1 1.426918( 4) 2 127.077( 10) 3 -180.000( 15) 0 6 6 O 2 1.426918( 5) 1 127.077( 11) 4 180.000( 16) 0 7 7 C 5 1.367947( 6) 1 101.007( 12) 2 0.000( 17) 0 8 8 C 6 1.367947( 7) 2 101.007( 13) 1 0.000( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.347450 3 1 0.920906 0.000000 -0.569216 4 1 0.920906 0.000000 1.916666 5 8 -1.138435 0.000000 -0.860268 6 8 -1.138435 0.000000 2.207718 7 6 -2.156363 0.000000 0.053570 8 6 -2.156363 0.000000 1.293880 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347450 0.000000 3 H 1.082624 2.126423 0.000000 4 H 2.126423 1.082624 2.485882 0.000000 5 O 1.426918 2.483959 2.079806 3.457202 0.000000 6 O 2.483959 1.426918 3.457202 2.079806 3.067986 7 C 2.157029 2.514762 3.139657 3.597320 1.367947 8 C 2.514762 2.157029 3.597320 3.139657 2.382547 6 7 8 6 O 0.000000 7 C 2.382547 0.000000 8 C 1.367947 1.240309 0.000000 Interatomic angles: C2-C1-H3=121.7204 C1-C2-H4=121.7204 C2-C1-O5=127.0768 H3-C1-O5=111.2028 C1-C2-O6=127.0768 H4-C2-O6=111.2028 C1-O5-C7=101.0075 C2-O6-C8=101.0075 Stoichiometry C4H2O2 Framework group C2V[SGV(C4H2O2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.673725 1.005941 2 6 0.000000 -0.673725 1.005941 3 1 0.000000 1.242941 1.926846 4 1 0.000000 -1.242941 1.926846 5 8 0.000000 1.533993 -0.132494 6 8 0.000000 -1.533993 -0.132494 7 6 0.000000 0.620155 -1.150423 8 6 0.000000 -0.620155 -1.150423 ---------------------------------------------------------- Rotational constants (GHZ): 7.9068846 5.1300074 3.1113533 Isotopes: C-12,C-12,H-1,H-1,O-16,O-16,C-12,C-12 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.2356616728 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.795D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) Virtual (B2) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A2) (A1) (A1) (A1) (A2) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A1) (B2) (B1) (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) (B2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (A2) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -302.065625630 A.U. after 13 cycles Convg = 0.9953D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 7 94 NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73 Semi-Direct transformation. ModeAB= 4 MOrb= 21 LenV= 3739855 LASXX= 3246054 LTotXX= 3246054 LenRXX= 6627558 LTotAB= 3381504 MaxLAS= 4755366 LenRXY= 0 NonZer= 9873612 LenScr= 18550273 LnRSAI= 4755366 LnScr1= 10872904 MaxDsk= 209715200 Total= 40806101 SrtSym= T JobTyp=0 Pass 1: I= 1 to 21. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4194436014D-01 E2= -0.1191377166D+00 alpha-beta T2 = 0.2397915199D+00 E2= -0.6480846083D+00 beta-beta T2 = 0.4194436014D-01 E2= -0.1191377166D+00 ANorm= 0.1150513033D+01 E2= -0.8863600415D+00 EUMP2= -0.30295198567140D+03 G2DrvN: can do 8 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 24 vectors were produced by pass 6. 13 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 183 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 4700178 WUsed= 5491604 WInt= 71808 WEnd= 45538816 Dk804= 8169357 Dk1111= 34888393 Dk1112= 26858160 MaxDsk= 209715200 LAFull= 4700178 LimDsk= 209715200 NUsed= 79576652 60278828 43607082 42950562 36413168 32054905 In DefCFB: NBatch= 1, ICI= 21, ICA= 73, LFMax= 11 Large arrays: LIAPS= 54182352, LIARS= 15130710 words. Semi-Direct transformation. ModeAB= 2 MOrb= 21 LenV= 3742264 LASXX= 7274778 LTotXX= 7274778 LenRXX= 7274778 LTotAB= 7522137 MaxLAS= 8813910 LenRXY= 8813910 NonZer= 14549556 LenScr= 25566598 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 41655286 SrtSym= F JobTyp=0 Pass 1: I= 1 to 21. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4194436014D-01 E2= -0.1191377166D+00 alpha-beta T2 = 0.2397915199D+00 E2= -0.6480846083D+00 beta-beta T2 = 0.4194436014D-01 E2= -0.1191377166D+00 ANorm= 0.1627071136D+01 E2= -0.8863600415D+00 EUMP2= -0.30295198567140D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. G2DrvN: can do 8 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Would need an additional 16370690 words for in-memory AO integral storage. DD1Dir will call FoFDir 2 times, MxPair= 298 NAB= 231 NAA= 0 NBB= 0. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 298 IRICut= 298 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0012 -0.0011 0.8142 0.8273 0.8487 Low frequencies --- 303.8174 448.2393 558.8362 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- 303.8174 448.2393 558.8362 Red. masses -- 7.0149 4.4697 11.6014 Frc consts -- 0.3815 0.5291 2.1347 IR Inten -- 9.5585 0.0000 0.1585 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.36 0.00 0.00 0.00 0.05 -0.29 2 6 0.16 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 -0.29 3 1 0.52 0.00 0.00 0.59 0.00 0.00 0.00 -0.29 -0.07 4 1 0.52 0.00 0.00 -0.59 0.00 0.00 0.00 0.29 -0.07 5 8 -0.36 0.00 0.00 -0.14 0.00 0.00 0.00 0.44 -0.04 6 8 -0.36 0.00 0.00 0.14 0.00 0.00 0.00 -0.44 -0.04 7 6 0.27 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.35 8 6 0.27 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.35 4 5 6 B2 B1 A2 Frequencies -- 730.8783 754.4265 786.1541 Red. masses -- 8.5518 1.2716 1.2253 Frc consts -- 2.6915 0.4264 0.4462 IR Inten -- 12.9569 47.7583 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.36 0.23 0.10 0.00 0.00 -0.10 0.00 0.00 2 6 0.00 0.36 -0.23 0.10 0.00 0.00 0.10 0.00 0.00 3 1 0.00 0.31 0.27 -0.70 0.00 0.00 0.70 0.00 0.00 4 1 0.00 0.31 -0.27 -0.70 0.00 0.00 -0.70 0.00 0.00 5 8 0.00 -0.15 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.15 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.19 0.26 0.00 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.19 -0.26 0.00 0.00 0.00 0.02 0.00 0.00 7 8 9 A1 B2 A1 Frequencies -- 903.2498 960.2237 1012.3549 Red. masses -- 6.7409 5.5493 9.0054 Frc consts -- 3.2403 3.0146 5.4378 IR Inten -- 59.0779 54.5242 12.4450 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.35 0.00 -0.10 0.30 0.00 -0.02 0.03 2 6 0.00 -0.10 0.35 0.00 -0.10 -0.30 0.00 0.02 0.03 3 1 0.00 0.51 0.12 0.00 -0.34 0.45 0.00 -0.35 0.25 4 1 0.00 -0.51 0.12 0.00 -0.34 -0.45 0.00 0.35 0.25 5 8 0.00 0.19 -0.24 0.00 0.13 -0.22 0.00 0.26 0.26 6 8 0.00 -0.19 -0.24 0.00 0.13 0.22 0.00 -0.26 0.26 7 6 0.00 0.00 -0.05 0.00 -0.04 0.11 0.00 0.13 -0.40 8 6 0.00 0.00 -0.05 0.00 -0.04 -0.11 0.00 -0.13 -0.40 10 11 12 A2 B2 B2 Frequencies -- 1084.8324 1110.8788 1129.6838 Red. masses -- 11.7130 6.3739 10.0010 Frc consts -- 8.1217 4.6343 7.5198 IR Inten -- 0.0000 43.6755 15.5996 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 -0.05 -0.06 0.00 -0.07 -0.31 2 6 -0.04 0.00 0.00 0.00 -0.05 0.06 0.00 -0.07 0.31 3 1 -0.16 0.00 0.00 0.00 0.39 -0.35 0.00 -0.29 -0.18 4 1 0.16 0.00 0.00 0.00 0.39 0.35 0.00 -0.29 0.18 5 8 0.19 0.00 0.00 0.00 -0.18 -0.17 0.00 0.25 0.05 6 8 -0.19 0.00 0.00 0.00 -0.18 0.17 0.00 0.25 -0.05 7 6 -0.66 0.00 0.00 0.00 0.26 0.29 0.00 -0.25 0.40 8 6 0.66 0.00 0.00 0.00 0.26 -0.29 0.00 -0.25 -0.40 13 14 15 A1 B2 A1 Frequencies -- 1257.2820 1375.4282 1668.7782 Red. masses -- 1.1748 1.3569 6.3559 Frc consts -- 1.0942 1.5124 10.4285 IR Inten -- 19.4425 8.1448 42.6280 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.00 -0.07 0.07 0.00 0.48 -0.06 2 6 0.00 -0.05 -0.03 0.00 -0.07 -0.07 0.00 -0.48 -0.06 3 1 0.00 0.59 -0.38 0.00 0.60 -0.35 0.00 -0.21 0.46 4 1 0.00 -0.59 -0.38 0.00 0.60 0.35 0.00 0.21 0.46 5 8 0.00 0.01 0.05 0.00 0.05 0.03 0.00 -0.06 0.03 6 8 0.00 -0.01 0.05 0.00 0.05 -0.03 0.00 0.06 0.03 7 6 0.00 0.01 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.02 8 6 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.00 0.02 -0.02 16 17 18 A1 B2 A1 Frequencies -- 2061.9417 3296.0764 3313.4792 Red. masses -- 12.0719 1.0878 1.1009 Frc consts -- 30.2397 6.9631 7.1217 IR Inten -- 18.5162 4.5202 0.1041 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 -0.02 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 1 0.00 -0.02 0.02 0.00 0.37 0.60 0.00 0.38 0.59 4 1 0.00 0.02 0.02 0.00 0.37 -0.60 0.00 -0.38 0.59 5 8 0.00 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.69 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.69 0.11 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Molecular mass: 82.00548 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 228.24934 351.80089 580.05023 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 0.37947 0.24620 0.14932 ROTATIONAL CONSTANTS (GHZ) 7.90688 5.13001 3.11135 Zero-point vibrational energy 136114.5 (Joules/Mol) 32.53214 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 3 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 437.12 644.91 804.04 1051.56 1085.45 (KELVIN) 1131.09 1299.57 1381.54 1456.54 1560.82 1598.30 1625.35 1808.94 1978.92 2400.99 2966.66 4742.29 4767.33 Zero-point correction= 0.051843 (Hartree/Particle) Thermal correction to Energy= 0.056045 Thermal correction to Enthalpy= 0.056989 Thermal correction to Gibbs Free Energy= 0.025091 Sum of electronic and zero-point Energies= -302.900142 Sum of electronic and thermal Energies= -302.895941 Sum of electronic and thermal Enthalpies= -302.894997 Sum of electronic and thermal Free Energies= -302.926894 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 35.169 14.725 67.135 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 39.127 ROTATIONAL 0.889 2.981 23.969 VIBRATIONAL 33.391 8.763 4.038 VIBRATION 1 0.695 1.666 1.396 VIBRATION 2 0.807 1.365 0.801 VIBRATION 3 0.914 1.120 0.526 Q LOG10(Q) LN(Q) TOTAL BOT 0.287650D-11 -11.541136 -27.156587 TOTAL V=0 0.201813D+13 12.304950 27.751055 VIB (BOT) 0.255114D-23 -23.593266 -54.325502 VIB (BOT) 1 0.624609D+00 -0.204391 -0.470629 VIB (BOT) 2 0.383128D+00 -0.416656 -0.959385 VIB (BOT) 3 0.278435D+00 -0.555276 -1.278570 VIB (V=0) 0.178986D+01 0.252820 0.582139 VIB (V=0) 1 0.130009D+01 0.113972 0.262430 VIB (V=0) 2 0.112991D+01 0.053044 0.122138 VIB (V=0) 3 0.107230D+01 0.030316 0.069805 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.291894D+08 7.465225 17.189315 ROTATIONAL 0.386283D+05 4.586905 10.561740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003429 0.000000000 0.000016173 2 6 0.000003429 0.000000000 -0.000016173 3 1 -0.000005077 0.000000000 -0.000002879 4 1 -0.000005077 0.000000000 0.000002879 5 8 0.000006487 0.000000000 0.000000591 6 8 0.000006487 0.000000000 -0.000000591 7 6 -0.000004839 0.000000000 -0.000009441 8 6 -0.000004839 0.000000000 0.000009441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016173 RMS 0.000006207 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000004( 1) 3 H 1 -0.000003( 2) 2 0.000010( 8) 4 H 2 -0.000003( 3) 1 0.000010( 9) 3 0.000000( 14) 0 5 O 1 0.000004( 4) 2 0.000048( 10) 3 0.000000( 15) 0 6 O 2 0.000004( 5) 1 0.000048( 11) 4 0.000000( 16) 0 7 C 5 -0.000003( 6) 1 0.000027( 12) 2 0.000000( 17) 0 8 C 6 -0.000003( 7) 2 0.000027( 13) 1 0.000000( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000048234 RMS 0.000018799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) Virtual (B2) (A2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.65459 -20.65459 -11.33248 -11.33094 -11.31074 Alpha occ. eigenvalues -- -11.30767 -1.46353 -1.42939 -1.05704 -1.01663 Alpha occ. eigenvalues -- -0.87130 -0.74329 -0.72151 -0.66942 -0.66586 Alpha occ. eigenvalues -- -0.62123 -0.60706 -0.58127 -0.40961 -0.37917 Alpha occ. eigenvalues -- -0.33797 Alpha virt. eigenvalues -- 0.01907 0.15963 0.22716 0.26287 0.26730 Alpha virt. eigenvalues -- 0.28689 0.42157 0.46372 0.48103 0.59845 Alpha virt. eigenvalues -- 0.65041 0.65241 0.69259 0.71092 0.72688 Alpha virt. eigenvalues -- 0.76981 0.79160 0.83776 0.84064 0.85348 Alpha virt. eigenvalues -- 0.88187 0.89540 1.00201 1.08074 1.08650 Alpha virt. eigenvalues -- 1.11471 1.22437 1.23023 1.23373 1.32867 Alpha virt. eigenvalues -- 1.32908 1.38732 1.43784 1.50141 1.51032 Alpha virt. eigenvalues -- 1.60555 1.70009 1.71860 1.72129 1.76451 Alpha virt. eigenvalues -- 1.81298 1.83041 1.85291 2.02005 2.03555 Alpha virt. eigenvalues -- 2.10522 2.12383 2.17832 2.31323 2.41788 Alpha virt. eigenvalues -- 2.42435 2.50748 2.51268 2.57339 2.59066 Alpha virt. eigenvalues -- 2.59181 2.83143 2.86323 2.93119 2.98040 Alpha virt. eigenvalues -- 3.00166 3.05042 3.09572 3.11045 3.22105 Alpha virt. eigenvalues -- 3.57702 3.64559 4.26766 4.51944 4.55861 Alpha virt. eigenvalues -- 4.72289 4.78663 4.87151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.798701 0.656448 0.385587 -0.033871 0.230934 -0.037170 2 C 0.656448 4.798701 -0.033871 0.385587 -0.037170 0.230934 3 H 0.385587 -0.033871 0.425741 0.001575 -0.029245 0.001059 4 H -0.033871 0.385587 0.001575 0.425741 0.001059 -0.029245 5 O 0.230934 -0.037170 -0.029245 0.001059 8.217238 -0.000386 6 O -0.037170 0.230934 0.001059 -0.029245 -0.000386 8.217238 7 C -0.063671 -0.035331 0.005643 0.001547 0.248986 -0.058184 8 C -0.035331 -0.063671 0.001547 0.005643 -0.058184 0.248986 7 8 1 C -0.063671 -0.035331 2 C -0.035331 -0.063671 3 H 0.005643 0.001547 4 H 0.001547 0.005643 5 O 0.248986 -0.058184 6 O -0.058184 0.248986 7 C 4.753521 0.914595 8 C 0.914595 4.753521 Total atomic charges: 1 1 C 0.098373 2 C 0.098373 3 H 0.241965 4 H 0.241965 5 O -0.573232 6 O -0.573232 7 C 0.232894 8 C 0.232894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340338 2 C 0.340338 3 H 0.000000 4 H 0.000000 5 O -0.573232 6 O -0.573232 7 C 0.232894 8 C 0.232894 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 383.1984 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 2.4323 Tot= 2.4323 Quadrupole moment (Debye-Ang): XX= -35.0661 YY= -35.8030 ZZ= -28.9113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.7700 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3585 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.5491 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -33.3580 YYYY= -262.1653 ZZZZ= -201.3345 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8771 XXZZ= -44.7468 YYZZ= -60.2441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.072356616728D+02 E-N=-1.123265485165D+03 KE= 3.009934859902D+02 Symmetry A1 KE= 1.481073652673D+02 Symmetry A2 KE= 4.369051232133D+00 Symmetry B1 KE= 9.382223014923D+00 Symmetry B2 KE= 1.391348464758D+02 Exact polarizability: 17.401 0.000 44.948 0.000 0.000 40.568 Approx polarizability: 18.717 0.000 67.071 0.000 0.000 33.443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 R5 R7 A3 R2 1.45487 R3 -0.00217 0.76830 R5 1.09977 0.00777 1.88329 R7 -1.16228 0.00041 -1.31680 2.39589 A3 0.05971 0.00733 -0.08299 -0.03327 0.50264 A5 7.11634 -0.03667 8.37421 -9.39468 0.36791 A7 3.23347 0.00848 3.95752 -4.17498 -0.05690 A5 A7 A5 57.10999 A7 25.78333 12.56400 Eigenvalues --- 0.35955 0.51877 0.60491 0.76319 0.79059 Eigenvalues --- 1.03189 72.61007 Angle between quadratic step and forces= 73.50 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.54631 0.00000 0.00000 -0.00003 -0.00003 2.54628 R3 2.04586 -0.00001 0.00000 -0.00001 -0.00001 2.04585 R5 2.69648 0.00001 0.00000 0.00000 0.00000 2.69648 R7 2.58504 -0.00001 0.00000 0.00001 0.00001 2.58505 A3 2.12442 0.00002 0.00000 0.00005 0.00005 2.12447 A5 2.21791 0.00010 0.00000 0.00000 0.00000 2.21791 A7 1.76291 0.00005 0.00000 0.00002 0.00002 1.76294 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.041878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3475 -DE/DX = 0. ! ! R3 1.0826 -DE/DX = 0. ! ! R5 1.4269 -DE/DX = 0. ! ! R7 1.3679 -DE/DX = 0. ! ! A3 121.7204 -DE/DX = 0. ! ! A5 127.0768 -DE/DX = 0.0001 ! ! A7 101.0075 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C4H2O2|PCUSER|27-Nov-1995|1||#RHF/6 -31G* FREQ MP2||Dimer deposition tool, using oxygens||0,1|C|C,1,R2|H,1 ,R3,2,A3|H,2,R3,1,A3,3,0.,0|O,1,R5,2,A5,3,-180.,0|O,2,R5,1,A5,4,180.,0 |C,5,R7,1,A7,2,0.,0|C,6,R7,2,A7,1,0.,0||R2=1.34745041|R3=1.08262354|R5 =1.42691784|R7=1.36794695|A3=121.72038925|A5=127.07682457|A7=101.00748 391||Version=486-Windows-G94RevB.2|State=1-A1|HF=-302.0656256|MP2=-302 .9519857|RMSD=9.953e-009|RMSF=6.207e-006|Dipole=0.8164144,0.,0.|Dipole Deriv=0.4733667,0.,0.2963036,0.,-0.0851995,0.,0.4277721,0.,0.3562647,0 .4733667,0.,-0.2963036,0.,-0.0851995,0.,-0.4277721,0.,0.3562647,0.0183 7,0.,-0.0068013,0.,0.1713732,0.,-0.0032874,0.,0.0742678,0.01837,0.,0.0 068013,0.,0.1713732,0.,0.0032874,0.,0.0742678,-0.7146657,0.,-0.0847733 ,0.,-0.1253784,0.,-0.1773649,0.,-0.7763022,-0.7146657,0.,0.0847733,0., -0.1253783,0.,0.1773649,0.,-0.7763022,0.2229291,0.,-0.0833274,0.,0.039 2048,0.,-0.2647349,0.,0.3457697,0.2229291,0.,0.0833274,0.,0.0392047,0. ,0.2647349,0.,0.3457697|Polar=40.5682534,0.,17.4007465,0.,0.,44.948478 7|PG=C02V [SGV(C4H2O2)]|NImag=0||0.59961272,0.,0.08685402,-0.12325544, 0.,0.82603790,-0.09783421,0.,0.01283571,0.59961272,0.,-0.03102779,0.,0 .,0.08685402,-0.01283571,0.,-0.51339949,0.12325544,0.,0.82603790,-0.27 016919,0.,0.14505719,0.00486075,0.,-0.00447994,0.29275338,0.,-0.025941 56,0.,0.,-0.00261384,0.,0.,0.01875016,0.15052562,0.,-0.14817753,0.0244 5456,0.,-0.00716705,-0.14558598,0.,0.15097523,0.00486075,0.,0.00447994 ,-0.27016919,0.,-0.14505719,0.00019934,0.,-0.00016798,0.29275338,0.,-0 .00261385,0.,0.,-0.02594156,0.,0.,-0.00166927,0.,0.,0.01875017,-0.0244 5456,0.,-0.00716705,-0.15052562,0.,-0.14817753,0.00016798,0.,-0.000270 00,0.14558598,0.,0.15097523,-0.12844014,0.,-0.07943624,-0.04476109,0., -0.00574192,-0.02356268,0.,-0.02317893,0.00205237,0.,-0.00149842,0.362 70972,0.,-0.02705080,0.,0.,-0.00488737,0.,0.,0.00077594,0.,0.,0.008081 28,0.,0.,0.06537705,-0.06025762,0.,-0.15112162,-0.04080565,0.,-0.00879 863,0.01180859,0.,0.00989733,0.00177113,0.,-0.00176582,-0.06596244,0., 0.41605386,-0.04476109,0.,0.00574192,-0.12844014,0.,0.07943624,0.00205 237,0.,0.00149842,-0.02356268,0.,0.02317893,0.04261669,0.,-0.00520291, 0.36270972,0.,-0.00488736,0.,0.,-0.02705080,0.,0.,0.00808128,0.,0.,0.0 0077595,0.,0.,-0.02449914,0.,0.,0.06537703,0.04080565,0.,-0.00879863,0 .06025762,0.,-0.15112162,-0.00177113,0.,-0.00176582,-0.01180859,0.,0.0 0989733,0.00520291,0.,0.01011946,0.06596244,0.,0.41605386,-0.09158868, 0.,0.02880348,0.02831985,0.,-0.00577345,-0.00702061,0.,-0.00650776,0.0 0088665,0.,0.00103795,-0.17089006,0.,0.06307039,-0.03972481,0.,-0.0955 7851,0.37549615,0.,-0.01090324,0.,0.,0.01557060,0.,0.,0.00255117,0.,0. ,0.00006613,0.,0.,-0.10069569,0.,0.,0.08289869,0.,0.,0.24420841,0.0197 4568,0.,0.01034502,-0.00972639,0.,-0.00771859,-0.00268315,0.,-0.000853 97,0.00251354,0.,-0.00263818,0.18786265,0.,-0.22250102,0.01724761,0.,- 0.05188355,-0.10000602,0.,1.06662484,0.02831985,0.,0.00577345,-0.09158 868,0.,-0.02880348,0.00088665,0.,-0.00103795,-0.00702061,0.,0.00650776 ,-0.03972481,0.,0.09557851,-0.17089006,0.,-0.06307039,-0.09547850,0.,- 0.11495392,0.37549615,0.,0.01557058,0.,0.,-0.01090326,0.,0.,0.00006611 ,0.,0.,0.00255116,0.,0.,0.08289872,0.,0.,-0.10069565,0.,0.,-0.23369607 ,0.,0.,0.24420839,0.00972639,0.,-0.00771859,-0.01974568,0.,0.01034502, -0.00251354,0.,-0.00263818,0.00268315,0.,-0.00085397,-0.01724761,0.,-0 .05188355,-0.18786265,0.,-0.22250102,0.11495392,0.,-0.79137455,0.10000 602,0.,1.06662484||-0.00000343,0.,-0.00001617,-0.00000343,0.,0.0000161 7,0.00000508,0.,0.00000288,0.00000508,0.,-0.00000288,-0.00000649,0.,-0 .00000059,-0.00000649,0.,0.00000059,0.00000484,0.,0.00000944,0.0000048 4,0.,-0.00000944|||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 1 days 8 hours 57 minutes 9.0 seconds. File lengths (MBytes): RWF= 616 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94