Entering Link 1 = E:\G94W\l1.exe PID= 191. 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. --------------------------------------------------------------- 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 94, Revision E.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: x86-Win32-G94RevD.5 23-Nov-1996 19-Mar-1997 ********************************************* %chk=t11 ---------------------- # HF/6-31G* B3LYP FREQ ---------------------- 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=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; --------------------------------------- Compute frequencies of transition state --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 H 1 R3 2 A3 H 2 R4 1 A4 3 D4 0 O 1 R5 2 A5 3 D5 0 O 2 R6 1 A6 4 D6 0 C 5 R7 1 A7 2 D7 0 C 6 R8 2 A8 1 D8 0 Variables: R2 1.33408 R3 1.07768 R4 1.08317 R5 1.4411 R6 1.37818 R7 1.29789 R8 1.70832 A3 133.31634 A4 126.63868 A5 111.20083 A6 117.78067 A7 104.57236 A8 114.173 D4 -2.53045 D5 174.18569 D6 -175.09166 D7 23.88429 D8 -51.55381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3341 calculate D2E/DX2 analytically ! ! R3 1.0777 calculate D2E/DX2 analytically ! ! R4 1.0832 calculate D2E/DX2 analytically ! ! R5 1.4411 calculate D2E/DX2 analytically ! ! R6 1.3782 calculate D2E/DX2 analytically ! ! R7 1.2979 calculate D2E/DX2 analytically ! ! R8 1.7083 calculate D2E/DX2 analytically ! ! A3 133.3163 calculate D2E/DX2 analytically ! ! A4 126.6387 calculate D2E/DX2 analytically ! ! A5 111.2008 calculate D2E/DX2 analytically ! ! A6 117.7807 calculate D2E/DX2 analytically ! ! A7 104.5724 calculate D2E/DX2 analytically ! ! A8 114.173 calculate D2E/DX2 analytically ! ! D4 -2.5304 calculate D2E/DX2 analytically ! ! D5 174.1857 calculate D2E/DX2 analytically ! ! D6 -175.0917 calculate D2E/DX2 analytically ! ! D7 23.8843 calculate D2E/DX2 analytically ! ! D8 -51.5538 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 28 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 1.334079( 1) 3 3 H 1 1.077680( 2) 2 133.316( 8) 4 4 H 2 1.083169( 3) 1 126.639( 9) 3 -2.530( 14) 0 5 5 O 1 1.441096( 4) 2 111.201( 10) 3 174.186( 15) 0 6 6 O 2 1.378179( 5) 1 117.781( 11) 4 -175.092( 16) 0 7 7 C 5 1.297886( 6) 1 104.572( 12) 2 23.884( 17) 0 8 8 C 6 1.708317( 7) 2 114.173( 13) 1 -51.554( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000000 .000000 .000000 2 6 .000000 .000000 1.334079 3 1 .784096 .000000 -.739317 4 1 .868303 -.038373 1.980478 5 8 -1.336649 -.136109 -.521155 6 8 -1.218278 -.050590 1.976432 7 6 -2.104284 .296951 .431580 8 6 -2.338578 1.124562 1.445121 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.334079 .000000 3 H 1.077680 2.216704 .000000 4 H 2.162803 1.083169 2.721368 .000000 5 O 1.441096 2.290644 2.136277 3.336096 .000000 6 O 2.322293 1.378179 3.374515 2.086621 2.501853 7 C 2.168514 2.308830 3.130801 3.368650 1.297886 8 C 2.970179 2.597290 3.973348 3.452986 2.541534 6 7 8 6 O .000000 7 C 1.814486 .000000 8 C 1.708317 1.329322 .000000 Interatomic angles: C2-C1-H3=133.3163 C1-C2-H4=126.6387 C2-C1-O5=111.2008 H3-C1-O5=115.2615 C1-C2-O6=117.7807 H4-C2-O6=115.4154 C1-O5-C7=104.5724 C2-O6-C8=114.173 Stoichiometry C4H2O2 Framework group C1[X(C4H2O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.316757 .056831 .217471 2 6 -.519555 1.116574 .071937 3 1 -2.347374 -.058317 .510667 4 1 -.796135 2.155965 .200093 5 8 -.662658 -1.151114 -.218170 6 8 .764958 .897308 -.376757 7 6 .604827 -.891194 -.116025 8 6 1.619002 -.293411 .501391 ---------------------------------------------------------- Rotational constants (GHZ): 7.0943124 5.6388147 3.4462535 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 94 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions 176 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6289780166 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.362E-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -303.794852837 A.U. after 18 cycles Convg = .7216E-08 -V/T = 2.0087 S**2 = .0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 94 NOA= 21 NOB= 21 NVA= 73 NVB= 73 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. 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. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 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. 7 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.74E-15 Conv= 1.00E-12. Inverted reduced A of dimension 154 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -411.5269 -8.1990 .0007 .0009 .0010 2.0442 Low frequencies --- 8.1601 248.2338 430.6810 ****** 1 imaginary frequencies (negative signs) ****** 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 ?A ?A ?A Frequencies -- -411.5266 248.2333 430.6809 Red. masses -- 11.5561 8.3539 5.7596 Frc consts -- 1.1531 .3033 .6294 IR Inten -- 4.6902 4.8381 9.5352 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .07 .00 .07 .14 -.03 .17 .10 -.04 .20 2 6 .11 -.04 -.08 .11 -.02 .14 -.08 .05 -.27 3 1 .09 .06 .15 .19 -.02 .33 .11 -.03 .21 4 1 -.08 -.06 -.24 .28 -.01 .39 -.30 .04 -.66 5 8 -.04 -.07 -.03 .01 .05 -.09 .02 -.04 .11 6 8 .21 .30 .18 .01 -.21 -.25 .03 .20 .09 7 6 -.06 -.60 .09 .08 -.01 -.27 .03 .04 -.32 8 6 -.36 .35 -.27 -.39 .27 .35 -.10 -.26 .17 4 5 6 ?A ?A ?A Frequencies -- 447.4661 577.8966 680.7909 Red. masses -- 5.7511 5.5239 3.1387 Frc consts -- .6785 1.0869 .8571 IR Inten -- 9.7950 15.4936 5.5846 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.05 .01 -.28 -.05 .02 .15 -.02 .06 .03 2 6 .04 -.01 .14 -.11 .01 -.13 -.04 .07 .10 3 1 -.20 .15 -.72 -.14 -.02 -.19 -.27 .04 -.86 4 1 .08 -.01 .20 .03 .11 -.77 -.10 .08 -.05 5 8 -.05 -.10 .34 .02 .20 -.04 .10 .11 .03 6 8 .08 -.04 .10 -.02 -.33 .25 -.14 .05 -.10 7 6 .06 .06 -.32 .11 -.04 -.11 .12 -.26 -.02 8 6 -.08 .10 -.08 .05 .17 -.11 .03 -.10 .06 7 8 9 ?A ?A ?A Frequencies -- 707.7295 825.8306 836.5816 Red. masses -- 1.8225 2.5605 2.3124 Frc consts -- .5378 1.0289 .9535 IR Inten -- 46.4835 21.8206 15.4728 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.05 .06 -.15 -.12 -.08 .05 .08 .09 .07 2 6 -.05 .07 -.01 -.07 -.15 -.15 -.05 .15 -.15 3 1 .27 -.18 .89 -.16 -.07 -.07 -.01 .15 -.26 4 1 .06 .07 .18 .19 -.22 .87 .31 .13 .83 5 8 .04 .04 .04 -.02 .17 .05 .02 -.15 -.03 6 8 -.06 -.02 .02 .11 .04 -.03 -.07 -.05 .07 7 6 .08 -.12 -.04 .03 -.02 -.02 .01 -.02 .00 8 6 .02 -.03 .02 .03 -.01 .02 .00 .02 -.02 10 11 12 ?A ?A ?A Frequencies -- 929.4823 1028.5446 1041.0738 Red. masses -- 5.6420 3.4622 8.9012 Frc consts -- 2.8719 2.1580 5.6841 IR Inten -- 19.4099 96.4119 11.5102 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .45 -.26 -.15 -.08 .00 .03 .08 .05 -.07 2 6 -.11 .12 -.01 -.13 .15 .05 .34 -.27 -.13 3 1 .45 -.32 -.23 -.04 -.85 -.12 .11 .20 .00 4 1 -.41 .00 .28 .11 .23 -.01 .48 -.28 .12 5 8 -.13 .20 .07 .20 .00 .03 .31 .16 .08 6 8 -.04 -.04 .02 .16 -.05 -.05 -.33 .00 .12 7 6 -.07 -.02 .08 -.10 .06 .06 -.16 .13 .06 8 6 -.04 -.03 -.05 -.19 -.10 -.11 -.28 -.11 -.14 13 14 15 ?A ?A ?A Frequencies -- 1178.3677 1302.1362 1659.7071 Red. masses -- 1.2614 1.3677 6.0444 Frc consts -- 1.0320 1.3664 9.8100 IR Inten -- 44.3036 4.1215 16.7927 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.01 -.05 .00 .01 -.11 -.02 .23 .39 -.02 2 6 .06 .01 -.01 -.11 .01 .04 -.32 -.34 .07 3 1 .02 -.60 -.10 -.05 .70 .11 .37 -.35 -.16 4 1 .73 .21 -.17 .62 .23 -.17 .43 -.21 -.19 5 8 -.07 .00 .00 .03 .01 .00 -.05 -.03 -.01 6 8 -.05 .04 .01 .02 .02 -.01 .03 .03 -.02 7 6 .01 -.01 -.01 .02 .01 .02 .11 .04 .05 8 6 .04 .02 .03 -.04 -.03 -.02 -.06 -.04 -.03 16 17 18 ?A ?A ?A Frequencies -- 1783.4810 3259.4534 3327.1859 Red. masses -- 11.0808 1.0934 1.1040 Frc consts -- 20.7664 6.8442 7.2010 IR Inten -- 37.3933 1.8512 2.8330 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.10 -.07 .03 -.01 .00 .00 -.09 -.02 .02 2 6 .15 .09 -.04 .02 -.09 -.01 .00 .02 .00 3 1 -.15 -.07 .04 .16 .02 -.05 .94 .11 -.27 4 1 -.26 -.01 .09 -.24 .94 .11 .04 -.16 -.02 5 8 -.23 -.01 -.02 .00 .00 .00 .00 .00 .00 6 8 -.04 .01 .01 .00 .00 .00 .00 .00 .00 7 6 .70 .19 .24 .00 .00 .00 .00 .00 .00 8 6 -.36 -.19 -.21 .00 .00 .00 .00 .00 .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. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 254.39268 320.05683 523.68207 X .99587 -.08890 -.01844 Y .08905 .99600 .00780 Z .01767 -.00941 .99980 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) .34047 .27062 .16539 ROTATIONAL CONSTANTS (GHZ) 7.09431 5.63881 3.44625 1 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 121209.5 (Joules/Mol) 28.96976 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 357.15 619.65 643.80 831.46 979.50 (KELVIN) 1018.26 1188.18 1203.65 1337.31 1479.84 1497.86 1695.40 1873.47 2387.93 2566.02 4689.60 4787.05 Zero-point correction= .046166 (Hartree/Particle) Thermal correction to Energy= .050723 Thermal correction to Enthalpy= .051667 Thermal correction to Gibbs Free Energy= .018579 Sum of electronic and zero-point Energies= -303.748687 Sum of electronic and thermal Energies= -303.744130 Sum of electronic and thermal Enthalpies= -303.743186 Sum of electronic and thermal Free Energies= -303.776274 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 31.829 16.037 69.640 ELECTRONIC .000 .000 .000 TRANSLATIONAL .889 2.981 39.127 ROTATIONAL .889 2.981 25.259 VIBRATIONAL 30.052 10.075 5.254 VIBRATION 1 .662 1.766 1.743 VIBRATION 2 .792 1.403 .856 VIBRATION 3 .807 1.366 .803 VIBRATION 4 .934 1.079 .489 Q LOG10(Q) LN(Q) TOTAL BOT .284674E-08 -8.545652 -20.495047 TOTAL V=0 .488886E+13 12.689208 28.400024 VIB (BOT) .131939E-20 -20.879626 -48.077115 VIB (BOT) 1 .786903E+00 -.104079 -.239650 VIB (BOT) 2 .404353E+00 -.393239 -.905466 VIB (BOT) 3 .384030E+00 -.415635 -.957034 VIB (BOT) 4 .264241E+00 -.577999 -1.330893 VIB (V=0) .226586E+01 .355234 .817956 VIB (V=0) 1 .143232E+01 .156039 .359294 VIB (V=0) 2 .114304E+01 .058062 .133692 VIB (V=0) 3 .113046E+01 .053255 .122624 VIB (V=0) 4 .106553E+01 .027565 .063472 ELECTRONIC .100000E+01 .000000 .000000 TRANSLATIONAL .291894E+08 7.465225 17.189315 ROTATIONAL .739178E+05 4.868749 11.210709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000241949 -.000046546 -.000196396 2 6 -.000015311 .000046911 .000126702 3 1 .000039830 -.000001059 .000036928 4 1 .000003350 -.000011184 .000018470 5 8 .000152441 .000093774 .000107102 6 8 .000172600 -.000099029 .000025851 7 6 -.000061584 -.000107292 -.000092748 8 6 -.000049378 .000124425 -.000025907 ------------------------------------------------------------------- Cartesian Forces: Max .000241949 RMS .000101542 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 .000145( 1) 3 H 1 .000004( 2) 2 -.000110( 8) 4 H 2 .000014( 3) 1 .000026( 9) 3 -.000219( 14) 0 5 O 1 -.000088( 4) 2 .000307( 10) 3 -.000264( 15) 0 6 O 2 -.000110( 5) 1 .000143( 11) 4 -.000200( 16) 0 7 C 5 -.000067( 6) 1 .000298( 12) 2 -.000160( 17) 0 8 C 6 .000126( 7) 2 -.000087( 13) 1 -.000131( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max .000307264 RMS .000164313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 R4 R5 R6 R2 .93792 R3 .00023 .38713 R4 .00145 .00047 .37356 R5 .04406 .00411 -.00144 .31570 R6 .29971 -.00178 .01013 .02400 .53859 R7 -.34545 -.00019 .00025 .03567 -.29920 R8 .17408 .00019 -.00134 .06752 .10009 A3 .01785 .00299 .00045 -.04736 .00755 A4 .02684 .00069 .00400 .00730 -.03671 A5 1.17235 -.01128 -.00275 .20981 .83549 A6 1.41019 .00045 -.01773 .03263 1.13859 A7 .21067 .00304 -.00080 .18799 .16863 A8 .60114 -.00095 -.00002 .06161 .46935 D4 -.92376 .00040 -.00150 -.16132 -.65347 D5 -.92866 .00028 -.00153 -.16338 -.65243 D6 -.93170 .00073 -.00150 -.16314 -.64500 D7 -.27351 -.00093 -.00262 -.07584 -.14816 D8 -1.04887 .00182 .00104 -.15756 -.73002 R7 R8 A3 A4 A5 R7 .93578 R8 -.17066 .07964 A3 -.00277 -.00127 .21549 A4 -.01862 .00295 -.00114 .22588 A5 -1.24146 .68594 .13198 .04027 4.58859 A6 -1.52944 .69742 .02386 .16599 4.75731 A7 -.16032 .27445 -.02008 -.00858 1.06742 A8 -.66585 .20552 .00003 .00064 2.14626 D4 1.18053 -.40288 -.00909 -.00412 -3.31970 D5 1.18194 -.39913 -.01547 -.00470 -3.34088 D6 1.18064 -.39936 -.00906 -.00223 -3.33472 D7 .42052 -.06336 .00160 .00000 -.90789 D8 1.23470 -.43169 -.00732 -.02135 -3.75374 A6 A7 A8 D4 D5 A6 6.32040 A7 .95932 .78793 A8 2.59589 .53586 1.26910 D4 -4.01219 -.89940 -1.56866 3.23515 D5 -4.02374 -.90453 -1.57585 3.19121 3.18174 D6 -4.01468 -.91209 -1.56555 3.17819 3.13805 D7 -1.14158 -.26863 -.34253 1.03617 1.02858 D8 -4.52813 -.98574 -1.85468 3.11749 3.11185 D6 D7 D8 D6 3.17549 D7 1.01952 .49716 D8 3.10927 .83962 3.40046 Eigenvalues --- -.25323 .01142 .03997 .04405 .11510 Eigenvalues --- .11744 .15176 .23227 .26377 .33014 Eigenvalues --- .37349 .38680 .40176 .53991 .60394 Eigenvalues --- .96524 1.29931 24.84258 Eigenvalue 1 out of range, new value = .253230 Eigenvector: 1 R2 -.04358 R3 -.00026 R4 -.01287 R5 -.09438 R6 .10849 R7 .17467 R8 .60027 A3 .05019 A4 .12805 A5 -.20977 A6 -.34517 A7 -.27502 A8 .32266 D4 .02128 D5 -.04143 D6 -.05885 D7 -.20152 D8 -.42235 Angle between quadratic step and forces= 65.41 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.52104 .00015 .00000 .00024 .00024 2.52129 R3 2.03652 .00000 .00000 .00003 .00003 2.03655 R4 2.04689 .00001 .00000 .00005 .00005 2.04694 R5 2.72328 -.00009 .00000 -.00092 -.00092 2.72236 R6 2.60438 -.00011 .00000 -.00032 -.00032 2.60406 R7 2.45265 -.00007 .00000 -.00009 -.00009 2.45256 R8 3.22825 .00013 .00000 .00064 .00064 3.22889 A3 2.32681 -.00011 .00000 -.00094 -.00094 2.32587 A4 2.21026 .00003 .00000 .00000 .00000 2.21026 A5 1.94082 .00031 .00000 .00043 .00043 1.94125 A6 2.05566 .00014 .00000 .00015 .00015 2.05581 A7 1.82513 .00030 .00000 .00059 .00059 1.82572 A8 1.99269 -.00009 .00000 -.00070 -.00070 1.99200 D4 -.04416 -.00022 .00000 .00099 .00099 -.04318 D5 3.04011 -.00026 .00000 -.00152 -.00152 3.03859 D6 -3.05593 -.00020 .00000 .00060 .00060 -3.05533 D7 .41686 -.00016 .00000 -.00035 -.00035 .41651 D8 -.89978 -.00013 .00000 .00051 .00051 -.89927 Item Value Threshold Converged? Maximum Force .000307 .000450 YES RMS Force .000164 .000300 YES Maximum Displacement .001520 .001800 YES RMS Displacement .000640 .001200 YES Predicted change in Energy=-3.764870E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.3341 -DE/DX = 0.0001 ! ! R3 1.0777 -DE/DX = 0. ! ! R4 1.0832 -DE/DX = 0. ! ! R5 1.4411 -DE/DX = -0.0001 ! ! R6 1.3782 -DE/DX = -0.0001 ! ! R7 1.2979 -DE/DX = -0.0001 ! ! R8 1.7083 -DE/DX = 0.0001 ! ! A3 133.3163 -DE/DX = -0.0001 ! ! A4 126.6387 -DE/DX = 0. ! ! A5 111.2008 -DE/DX = 0.0003 ! ! A6 117.7807 -DE/DX = 0.0001 ! ! A7 104.5724 -DE/DX = 0.0003 ! ! A8 114.173 -DE/DX = -0.0001 ! ! D4 -2.5304 -DE/DX = -0.0002 ! ! D5 174.1857 -DE/DX = -0.0003 ! ! D6 -175.0917 -DE/DX = -0.0002 ! ! D7 23.8843 -DE/DX = -0.0002 ! ! D8 -51.5538 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26423 -19.22919 -10.30574 -10.28029 -10.27920 Alpha occ. eigenvalues -- -10.24006 -1.16347 -1.06700 -.81338 -.74296 Alpha occ. eigenvalues -- -.67087 -.57196 -.54019 -.50082 -.47341 Alpha occ. eigenvalues -- -.44953 -.42103 -.37323 -.30111 -.26337 Alpha occ. eigenvalues -- -.24420 Alpha virt. eigenvalues -- -.07858 -.02374 .00951 .05523 .09312 Alpha virt. eigenvalues -- .11917 .13231 .21379 .27025 .35402 Alpha virt. eigenvalues -- .38829 .45859 .48621 .50649 .52958 Alpha virt. eigenvalues -- .53300 .56804 .58014 .59475 .62104 Alpha virt. eigenvalues -- .64252 .68444 .73684 .79119 .80057 Alpha virt. eigenvalues -- .84848 .93140 .96903 .97825 1.01451 Alpha virt. eigenvalues -- 1.03852 1.08154 1.10271 1.18950 1.28116 Alpha virt. eigenvalues -- 1.32207 1.33360 1.40920 1.45630 1.51584 Alpha virt. eigenvalues -- 1.54980 1.60232 1.61055 1.64334 1.71751 Alpha virt. eigenvalues -- 1.81146 1.83072 1.87066 1.94892 2.00562 Alpha virt. eigenvalues -- 2.06688 2.10233 2.19478 2.20664 2.25783 Alpha virt. eigenvalues -- 2.35363 2.41543 2.48774 2.54652 2.56333 Alpha virt. eigenvalues -- 2.62018 2.66159 2.71469 2.80286 2.82160 Alpha virt. eigenvalues -- 3.07507 3.09244 3.85319 4.07838 4.10517 Alpha virt. eigenvalues -- 4.12264 4.30891 4.43467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949523 .585088 .366673 -.047989 .232624 -.043734 2 C .585088 4.809959 -.032582 .375829 -.034988 .229736 3 H .366673 -.032582 .492750 .001283 -.030691 .002061 4 H -.047989 .375829 .001283 .503842 .002124 -.034970 5 O .232624 -.034988 -.030691 .002124 7.961671 -.026887 6 O -.043734 .229736 .002061 -.034970 -.026887 8.227063 7 C -.079755 -.040369 .005522 .004657 .345871 .056555 8 C -.012610 -.001390 .000199 .000832 -.045872 .046163 7 8 1 C -.079755 -.012610 2 C -.040369 -.001390 3 H .005522 .000199 4 H .004657 .000832 5 O .345871 -.045872 6 O .056555 .046163 7 C 4.979557 .444891 8 C .444891 5.539095 Total atomic charges: 1 1 C .050180 2 C .108717 3 H .194786 4 H .194392 5 O -.403851 6 O -.455987 7 C .283070 8 C .028692 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .244966 2 C .303109 3 H .000000 4 H .000000 5 O -.403851 6 O -.455987 7 C .283070 8 C .028692 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 369.2774 Charge= .0000 electrons Dipole moment (Debye): X= -3.9348 Y= .7025 Z= .3451 Tot= 4.0119 Quadrupole moment (Debye-Ang): XX= -35.3687 YY= -30.2161 ZZ= -34.9432 XY= -2.2336 XZ= -2.4787 YZ= .1603 Octapole moment (Debye-Ang**2): XXX= -27.9265 YYY= 7.0773 ZZZ= -4.7712 XYY= -3.3085 XXY= .3795 XXZ= -1.9545 XZZ= -3.5290 YZZ= -.3824 YYZ= 1.2201 XYZ= .1000 Hexadecapole moment (Debye-Ang**3): XXXX= -260.6144 YYYY= -159.2993 ZZZZ= -51.2914 XXXY= 10.5656 XXXZ= -19.6502 YYYX= -2.8707 YYYZ= .1135 ZZZX= -4.6378 ZZZY= -.3419 XXYY= -72.0208 XXZZ= -55.2466 YYZZ= -38.6795 XXYZ= .2110 YYXZ= -.7943 ZZXY= 2.8867 N-N= 2.086289780166E+02 E-N=-1.126730039087E+03 KE= 3.011861486749E+02 Exact polarizability: 51.075 -.375 44.808 2.269 .691 25.505 Approx polarizability: 86.587 14.151 91.163 7.830 1.705 45.357 1|1|GINC-UNK|Freq|RB3LYP|6-31G(d)|C4H2O2|PCUSER|21-Mar-1997|1||# HF/6- 31G* B3LYP FREQ||Compute frequencies of transition state||0,1|C|C,1,R2 |H,1,R3,2,A3|H,2,R4,1,A4,3,D4,0|O,1,R5,2,A5,3,D5,0|O,2,R6,1,A6,4,D6,0| C,5,R7,1,A7,2,D7,0|C,6,R8,2,A8,1,D8,0||R2=1.33407907|R3=1.07768041|R4= 1.08316852|R5=1.44109645|R6=1.37817924|R7=1.29788624|R8=1.70831665|A3= 133.31633867|A4=126.63867595|A5=111.20082648|A6=117.78066848|A7=104.57 236203|A8=114.17299903|D4=-2.53044861|D5=174.18569148|D6=-175.09166499 |D7=23.88429143|D8=-51.55380581||Version=x86-Win32-G94RevD.5|HF=-303.7 948528|RMSD=7.216e-009|RMSF=1.015e-004|Dipole=1.3657576,-0.3273016,-0. 7203499|DipoleDeriv=0.4678196,0.0483112,0.1248057,-0.0140946,-0.088598 1,0.0865297,0.3013207,-0.0781444,0.0519043,0.5327893,-0.046922,-0.1910 448,0.0730933,-0.0753021,-0.0592673,-0.3761271,0.0714583,0.3530345,0.0 471183,0.0107703,0.0222143,-0.0063177,0.2054436,-0.0042886,0.0077738,0 .0027183,0.0975429,0.0189524,0.0126214,-0.029531,0.0048301,0.1549521,- 0.0187909,-0.0043423,-0.0040017,0.1109429,-0.6172688,0.3021039,0.16525 74,0.1275042,-0.1356595,-0.1639242,0.126842,-0.1514244,-0.649149,-0.83 76268,0.2577938,0.146279,0.200743,-0.269378,0.1451855,0.056057,0.03829 02,-0.4583768,0.3329714,-0.3597832,-0.3036464,-0.1132951,-0.0381409,-0 .1430476,-0.1749691,-0.1921148,0.4965479,0.0552446,-0.2248954,0.065665 7,-0.2724632,0.2466828,0.1576034,0.063445,0.3132184,-0.0024468|Polar=4 6.5652349,-7.4865897,28.7784682,-1.4955555,4.7588753,46.0445292|PG=C01 [X(C4H2O2)]|NImag=1||0.52500942,0.00155718,0.08516669,-0.17619360,0.0 1596011,0.88947629,-0.07043805,0.00855411,0.01076048,0.60176889,0.0056 9077,-0.04261438,0.00420618,-0.01770500,0.11717490,-0.02099492,-0.0073 5979,-0.53345281,0.13057276,-0.01734535,0.87108083,-0.21243726,-0.0017 4770,0.15927722,0.00822400,-0.00013556,-0.00249721,0.22794667,-0.00033 408,-0.02063980,-0.00251468,0.00091337,-0.00106130,-0.00127677,0.00139 627,0.01600363,0.16736368,-0.00261027,-0.21459000,0.01980330,0.0005396 2,-0.00255947,-0.16738009,0.00158812,0.21113665,0.00492687,-0.00006026 ,0.00037209,-0.23584286,0.00751237,-0.14826263,-0.00011372,0.00004320, -0.00036127,0.25740559,-0.00015082,0.00165741,-0.00425549,0.00599786,- 0.03242652,0.01273602,-0.00013517,-0.00157048,0.00016102,-0.01015838,0 .02054507,-0.02105115,-0.00016549,-0.00424416,-0.15017321,0.00965552,- 0.17188155,0.00046124,-0.00014998,-0.00031449,0.15346022,-0.00723230,0 .16962144,-0.12038804,-0.00873358,-0.06022859,-0.07897859,-0.01122617, 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AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 1 days 11 hours 32 minutes 21.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94