Entering Link 1 = L1.EXE PID= 2974. 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 19-Nov-1995 *********************************************** %chk=421mf Default route: MaxDisk=209715200 -------------------- # RHF/4-21G FREQ MP2 -------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=5,6=4,11=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=11,27=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=11,27=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; ------- Methane ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 R2 H 1 R2 2 A3 H 1 R2 2 A4 3 D4 0 H 1 R2 2 A4 3 -D4 0 Variables: R2 1.09303 A3 109.47106 A4 109.4713 D4 -120.00005 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.093 calculate D2E/DX2 analytically ! ! A3 109.4712 calculate D2E/DX2 analytically ! ! A4 109.4712 calculate D2E/DX2 analytically ! ! D4 -120. 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 H 1 1.093027( 1) 3 3 H 1 1.093027( 2) 2 109.471( 5) 4 4 H 1 1.093027( 3) 2 109.471( 6) 3 -120.000( 8) 0 5 5 H 1 1.093027( 4) 2 109.471( 7) 3 120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 1.093027 3 1 1.030516 0.000000 -0.364342 4 1 -0.515259 0.892453 -0.364342 5 1 -0.515259 -0.892453 -0.364342 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093027 0.000000 3 H 1.093027 1.784906 0.000000 4 H 1.093027 1.784906 1.784906 0.000000 5 H 1.093027 1.784906 1.784906 1.784905 0.000000 Interatomic angles: H2-C1-H3=109.4712 H2-C1-H4=109.4712 H3-C1-H4=109.4713 H2-C1-H5=109.4712 H3-C1-H5=109.4713 H4-C1-H5=109.4711 Symmetry turned off: The molecule is an accidental spherical top. Stoichiometry CH4 Framework group PRSFWG-- UNABLE TO FIND LEFT SQUARE BRACKET. NUMDOF-- UNRECOGNIZED SYMMETRIC SUBSPACE, ICHAR= E " Deg. of freedom -1 Full point group NOp 1 Rotational constants (GHZ): 157.3988963 157.3987992 157.3987289 Isotopes: C-12,H-1,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 17 basis functions 28 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3981801563 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.411D-02 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 430334. SCF Done: E(RHF) = -40.1106967883 A.U. after 9 cycles Convg = 0.7806D-09 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 2 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2866063718D-02 E2= -0.8016028467D-02 alpha-beta T2 = 0.2978218934D-01 E2= -0.8286612007D-01 beta-beta T2 = 0.2866063718D-02 E2= -0.8016028467D-02 ANorm= 0.1017602239D+01 E2= -0.9889817700D-01 EUMP2= -0.40209594965315D+02 G2DrvN: can do 5 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 10 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. Inv2: IOpt= 1 Iter= 1 AM= 8.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 7200 WUsed= 150231 WInt= 896 WEnd= 4527360 Dk804= 8640 Dk1111= 40965 Dk1112= 29520 MaxDsk= 209715200 LAFull= 7200 LimDsk= 209715200 NUsed= 291947 271717 233920 238312 222315 211650 In DefCFB: NBatch= 1, ICI= 5, ICA= 12, LFMax= 12 Large arrays: LIAPS= 69360, LIARS= 64260 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2866063718D-02 E2= -0.8016028467D-02 alpha-beta T2 = 0.2978218934D-01 E2= -0.8286612007D-01 beta-beta T2 = 0.2866063718D-02 E2= -0.8016028467D-02 ANorm= 0.1439106887D+01 E2= -0.9889817700D-01 EUMP2= -0.40209594965315D+02 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 MinRaf= 0 MaxRaf= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 7 with in-core refinement. G2DrvN: can do 5 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. R2 and R3 integrals will be kept in memory, NReq= 423562. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0004 0.0010 63.6933 63.6999 63.7045 Low frequencies --- 1457.2592 1457.2595 1457.2598 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 -- 1457.2592 1457.2595 1457.2598 Red. masses -- 1.1836 1.1836 1.1836 Frc consts -- 1.4809 1.4809 1.4809 IR Inten -- 17.6439 17.6438 17.6438 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 0.13 0.00 -0.01 0.00 0.13 0.13 0.00 0.01 2 1 0.00 -0.60 0.00 0.03 0.00 0.08 -0.60 0.00 0.00 3 1 0.00 -0.60 0.00 -0.22 0.00 -0.52 -0.01 0.00 -0.24 4 1 -0.26 -0.15 -0.19 0.13 -0.17 -0.53 -0.45 -0.27 0.08 5 1 0.26 -0.15 0.19 0.13 0.17 -0.53 -0.45 0.27 0.08 4 5 6 ?A ?A ?A Frequencies -- 1661.7278 1661.7282 3080.1133 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.6397 1.6397 5.6334 IR Inten -- 0.0000 0.0000 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.50 0.00 0.50 0.00 0.00 0.00 0.00 0.50 3 1 0.00 -0.50 0.00 0.17 0.00 0.47 0.47 0.00 -0.17 4 1 -0.29 0.00 0.41 -0.33 -0.29 -0.24 -0.24 0.41 -0.17 5 1 0.29 0.00 -0.41 -0.33 0.29 -0.24 -0.24 -0.41 -0.17 7 8 9 ?A ?A ?A Frequencies -- 3189.2118 3189.2121 3189.2124 Red. masses -- 1.0977 1.0977 1.0977 Frc consts -- 6.5779 6.5779 6.5779 IR Inten -- 23.9696 23.9695 23.9695 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 0.09 0.00 0.03 0.00 -0.09 0.09 0.00 0.03 2 1 0.00 0.03 0.00 0.01 0.00 0.83 0.03 0.00 -0.25 3 1 0.00 0.03 0.00 -0.49 0.00 0.15 -0.65 0.00 0.25 4 1 0.34 -0.57 0.24 0.08 -0.13 0.03 -0.20 0.40 -0.15 5 1 -0.34 -0.57 -0.24 0.08 0.13 0.03 -0.20 -0.40 -0.15 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.46603 11.46604 11.46605 X 0.95302 -0.30291 0.00000 Y 0.00000 0.00000 1.00000 Z 0.30291 0.95302 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 7.55391 7.55391 7.55390 ROTATIONAL CONSTANTS (GHZ) 157.39890 157.39880 157.39873 Zero-point vibrational energy 121678.1 (Joules/Mol) 29.08176 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2096.66 2096.66 2096.66 2390.84 2390.84 (KELVIN) 4431.57 4588.54 4588.54 4588.54 Zero-point correction= 0.046345 (Hartree/Particle) Thermal correction to Energy= 0.049200 Thermal correction to Enthalpy= 0.050144 Thermal correction to Gibbs Free Energy= 0.026677 Sum of electronic and zero-point Energies= -40.163250 Sum of electronic and thermal Energies= -40.160395 Sum of electronic and thermal Enthalpies= -40.159451 Sum of electronic and thermal Free Energies= -40.182918 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 30.873 6.307 49.390 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.261 ROTATIONAL 0.889 2.981 15.074 VIBRATIONAL 29.096 0.345 0.054 Q LOG10(Q) LN(Q) TOTAL BOT 0.536250D-12 -12.270633 -28.257486 TOTAL V=0 0.111255D+10 9.046320 20.826613 VIB (BOT) 0.483598D-21 -21.315516 -49.080789 VIB (V=0) 0.100331D+01 0.001437 0.003309 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.252298D+07 6.401914 14.740951 ROTATIONAL 0.439511D+03 2.642970 6.085662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000154 0.000000000 0.000000000 2 1 -0.000000003 0.000000000 -0.000319650 3 1 -0.000301417 0.000000000 0.000106511 4 1 0.000150787 -0.000260906 0.000106569 5 1 0.000150787 0.000260906 0.000106569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319650 RMS 0.000165067 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000320( 1) 3 H 1 -0.000320( 2) 2 0.000000( 5) 4 H 1 -0.000320( 3) 2 0.000000( 6) 3 0.000000( 8) 0 5 H 1 -0.000320( 4) 2 0.000000( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000319683 RMS 0.000213100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20920 -0.94424 -0.54151 -0.54151 -0.54151 Alpha virt. eigenvalues -- 0.29291 0.34957 0.34957 0.34957 0.92961 Alpha virt. eigenvalues -- 0.92961 0.92961 1.31711 1.34982 1.34982 Alpha virt. eigenvalues -- 1.34982 1.95328 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.303217 0.369731 0.369732 0.369731 0.369731 2 H 0.369731 0.510991 -0.025419 -0.025419 -0.025419 3 H 0.369732 -0.025419 0.510990 -0.025419 -0.025419 4 H 0.369731 -0.025419 -0.025419 0.510991 -0.025419 5 H 0.369731 -0.025419 -0.025419 -0.025419 0.510991 Total atomic charges: 1 1 C -0.782143 2 H 0.195536 3 H 0.195536 4 H 0.195536 5 H 0.195536 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 35.8483 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -8.4212 YY= -8.4212 ZZ= -8.4212 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.6084 YYY= 0.0000 ZZZ= 0.8603 XYY= -0.6084 XXY= 0.0000 XXZ= -0.4302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4302 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -14.8832 YYYY= -14.8832 ZZZZ= -14.6522 XXXY= 0.0000 XXXZ= -0.3267 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.9611 XXZZ= -5.1921 YYZZ= -5.1921 XXYZ= 0.0000 YYXZ= 0.3267 ZZXY= 0.0000 N-N= 1.339818015628D+01 E-N=-1.195207781434D+02 KE= 4.005897662262D+01 Exact polarizability: 11.444 0.000 11.444 0.000 0.000 11.444 Approx polarizability: 8.984 0.000 8.984 0.000 0.000 8.984 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 A3 A4 D4 R2 1.44734 A3 0.00000 0.22066 A4 0.00000 0.06866 0.50999 D4 0.00000 0.12411 -0.12411 0.58843 Eigenvalues --- 0.15191 0.47908 0.68810 1.44734 Angle between quadratic step and forces= 0.03 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.06552 -0.00128 0.00000 -0.00088 -0.00088 2.06464 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-5.647679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad PRSFWG-- UNABLE TO FIND LEFT SQUARE BRACKET. NUMDOF-- UNRECOGNIZED SYMMETRIC SUBSPACE, ICHAR= E " 1|1|GINC-UNK|Freq|RMP2-FC|4-21G|C1H4|PCUSER|19-Nov-1995|1||# RHF/4-21G FREQ MP2||Methane||0,1|C|H,1,R2|H,1,R2,2,A3|H,1,R2,2,A4,3,D4,0|H,1,R2 ,2,A4,3,-D4,0||R2=1.0930272|A3=109.47122063|A4=109.47122063|D4=-120.00 004996||Version=486-Windows-G94RevB.2|HF=-40.1106968|MP2=-40.209595|RM SD=7.806e-010|RMSF=1.651e-004|Dipole=-0.0000002,0.,0.|DipoleDeriv=-0.0 252825,0.,-0.0000001,0.,-0.0252827,0.,-0.0000001,0.,-0.0252826,0.07946 9,0.,0.,0.,0.0794692,0.,0.,0.,-0.1399762,-0.1155931,0.,0.068965,0.,0.0 794691,0.,0.068965,0.,0.0550863,0.0307033,0.0844647,-0.0344825,0.08446 46,-0.0668278,0.0597255,-0.0344824,0.0597255,0.0550863,0.0307033,-0.08 44647,-0.0344825,-0.0844646,-0.0668278,-0.0597255,-0.0344824,-0.059725 5,0.0550863|Polar=11.4439485,0.,11.4439357,0.0000041,0.,11.4439421|PG= |NImag=0||0.56901703,0.,0.56901634,0.00000003,0.,0.56901668,-0.0523867 9,0.,0.,0.05187595,0.,-0.05238677,0.,0.,0.05187591,0.,0.,-0.32198895,0 .,0.,0.35532524,-0.29203318,0.,0.08472781,0.00120027,0.,-0.00162734,0. 32160863,0.,-0.05238680,0.,0.,-0.00085970,0.,0.,0.05187591,0.08472781, 0.,-0.08234260,0.03645198,0.,-0.01111210,-0.09536494,0.,0.08559255,-0. 11229853,0.10377002,-0.04236392,-0.00034471,-0.00089200,0.00081367,-0. 01538786,0.02946557,-0.01290742,0.11930924,0.10377000,-0.23212139,0.07 337638,-0.00089200,0.00068528,-0.00140933,-0.00162607,0.00068530,-0.00 037121,-0.11679776,0.25417536,-0.04236392,0.07337639,-0.08234257,-0.01 822600,0.03156835,-0.01111210,0.00613224,-0.01136378,0.00393108,0.0476 8250,-0.08258840,0.08559251,-0.11229853,-0.10377002,-0.04236392,-0.000 34471,0.00089200,0.00081367,-0.01538786,-0.02946557,-0.01290742,0.0087 2186,0.01554583,0.00677517,0.11930924,-0.10377000,-0.23212139,-0.07337 638,0.00089200,0.00068528,0.00140933,0.00162607,0.00068530,0.00037121, -0.01554583,-0.02342455,-0.01099256,0.11679776,0.25417536,-0.04236392, -0.07337639,-0.08234257,-0.01822600,-0.03156835,-0.01111210,0.00613224 ,0.01136378,0.00393108,0.00677517,0.01099256,0.00393108,0.04768250,0.0 8258840,0.08559251||0.00000015,0.,0.,0.,0.,0.00031965,0.00030142,0.,-0 .00010651,-0.00015079,0.00026091,-0.00010657,-0.00015079,-0.00026091,- 0.00010657|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 6 minutes 6.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94