Entering Gaussian System, Link 0=g98 Initial command: /usr/local/pgm/g98/l1.exe /work1/user/g98scratch/Gau-7692.inp -scrdir=/work1/user/g98scratch/ Entering Link 1 = /usr/local/pgm/g98/l1.exe PID= 7693. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 --------------------------------------------------------------- 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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 8-Aug-2005 ********************************************* %chk=c6.chk %mem=30000000 ------------------------------------------------------ #p RHF/6-31G(d,p) scfcyc=50 Freq=(ReadFC,ReadIsotopes) ------------------------------------------------------ 1/38=1/1; 2/17=6,18=5/2; 7/8=2,25=11/16; 99/5=2/99; Leave Link 1 at Mon Aug 8 15:52:48 2005, MaxMem= 30000000 cpu: 0.0 (Enter /usr/local/pgm/g98/l101.exe) ------------------------------ H2O RHF/6-31G(d,p) (Frequency) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.11352 H 0.75315 0. -0.45408 H -0.75315 0. -0.45408 Leave Link 101 at Mon Aug 8 15:52:48 2005, MaxMem= 30000000 cpu: 0.1 (Enter /usr/local/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 0 0.000000 0.000000 0.113519 2 2 H 0 0.753149 0.000000 -0.454076 3 3 H 0 -0.753149 0.000000 -0.454076 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.753149 0.000000 -0.454076 3 1 0 -0.753149 0.000000 -0.454076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943079 0.000000 3 H 0.943079 1.506298 0.000000 Interatomic angles: H2-O1-H3=105.9945 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.000000 0.753149 -0.454076 3 1 0 0.000000 -0.753149 -0.454076 --------------------------------------------------------------------- Rotational constants (GHZ): 876.3354822 442.0183585 293.8182143 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 8 15:52:48 2005, MaxMem= 30000000 cpu: 0.0 (Enter /usr/local/pgm/g98/l716.exe) Electric field and nuclear coordinate derivatives read from checkpoint file. Rotating electric field derivatives to standard orientation. Dipole =-5.29427533D-17 3.46944695D-18-8.44758499D-01 Polarizability= 2.93145354D+00 3.18525233D-16 6.76860574D+00 2.10488394D-16 1.13033820D-15 4.90183594D+00 HyperPolar =-3.06428632D-17 5.25758775D-16-1.85342685D-15 -1.48262123D-14-4.20604074D-01-1.46040049D-15 -1.85151418D+01-8.78692480D-16 7.71482950D-14 -9.44529675D+00 Rotating nuclear coordinate derivatives to standard orientation. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 2.01410 Atom 3 has atomic number 1 and mass 1.00783 Full mass-weighted force constant matrix: Low frequencies --- -16.0715 -0.0016 -0.0005 -0.0005 20.5340 28.4199 Low frequencies --- 1551.0477 3055.2742 4208.4303 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 ?B ?B Frequencies -- 1551.0477 3055.2742 4208.4303 Red. masses -- 1.3234 2.2016 1.0677 Frc consts -- 1.8758 12.1086 11.1413 IR Inten -- 88.2056 20.1656 40.4554 Raman Activ -- 4.2618 30.7973 53.8751 Depolar -- 0.5361 0.2819 0.3295 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.09 0.00 0.09 -0.07 0.00 0.05 0.03 2 1 0.00 -0.28 -0.35 0.00 -0.80 0.57 0.00 -0.02 0.03 3 1 0.00 0.55 -0.70 0.00 0.11 0.02 0.00 -0.81 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 2.01410 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 19.01684 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.45503 6.48258 8.93761 X 0.00000 0.00000 1.00000 Y 0.93996 0.34130 0.00000 Z -0.34130 0.93996 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 35.27999 13.36096 9.69090 ROTATIONAL CONSTANTS (GHZ) 735.11985 278.39879 201.92670 Zero-point vibrational energy 52723.9 (Joules/Mol) 12.60132 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2231.60 4395.83 6054.96 (KELVIN) Zero-point correction= 0.020081 (Hartree/Particle) Thermal correction to Energy= 0.022918 Thermal correction to Enthalpy= 0.023862 Thermal correction to Gibbs Free Energy= 0.001944 Sum of electronic and zero-point Energies= -76.003534 Sum of electronic and thermal Energies= -76.000697 Sum of electronic and thermal Enthalpies= -75.999753 Sum of electronic and thermal Free Energies= -76.021671 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 14.381 6.024 46.131 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.771 ROTATIONAL 0.889 2.981 11.351 VIBRATIONAL 12.604 0.063 0.009 Q LOG10(Q) LN(Q) TOTAL BOT 0.127634D+00 -0.894035 -2.058592 TOTAL V=0 0.220163D+09 8.342744 19.209879 VIB (BOT) 0.580049D-09 -9.236535 -21.267909 VIB (V=0) 0.100056D+01 0.000244 0.000562 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.325963D+07 6.513168 14.997124 ROTATIONAL 0.675044D+02 1.829332 4.212193 H2O RHF/6-31G(d,p) (Frequency ) IR Spectrum 4 3 1 2 0 5 0 5 5 8 5 1 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X H2O RHF/6-31G(d,p) (Frequency ) Raman Spectrum 4 3 1 2 0 5 0 5 5 8 5 1 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000025998 2 1 -0.000059902 0.000000000 -0.000012999 3 1 0.000059902 0.000000000 -0.000012999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059902 RMS 0.000030167 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) 0.000026( 7) 2 H -0.000060( 2) 0.000000( 5) -0.000013( 8) 3 H 0.000060( 3) 0.000000( 6) -0.000013( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000059902 RMS 0.000030167 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.818827D+00 2 0.000000D+00 -0.242399D-04 3 0.000000D+00 0.000000D+00 0.533434D+00 4 -0.409414D+00 0.000000D+00 0.239037D+00 0.442225D+00 5 0.000000D+00 0.121199D-04 0.000000D+00 0.000000D+00 0.149836D-04 6 0.308555D+00 0.000000D+00 -0.266717D+00 -0.273796D+00 0.000000D+00 7 -0.409414D+00 0.000000D+00 -0.239037D+00 -0.328113D-01 0.000000D+00 8 0.000000D+00 0.121199D-04 0.000000D+00 0.000000D+00 -0.271036D-04 9 -0.308555D+00 0.000000D+00 -0.266717D+00 0.347590D-01 0.000000D+00 6 7 8 9 6 0.249648D+00 7 -0.347590D-01 0.442225D+00 8 0.000000D+00 0.000000D+00 0.149836D-04 9 0.170693D-01 0.273796D+00 0.000000D+00 0.249648D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.818827D+00 2 -0.409414D+00 0.442225D+00 3 -0.409414D+00 -0.328113D-01 0.442225D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.242399D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.121199D-04 0.149836D-04 6 0.000000D+00 0.000000D+00 0.000000D+00 0.121199D-04 -0.271036D-04 7 0.000000D+00 0.239037D+00 -0.239037D+00 0.000000D+00 0.000000D+00 8 0.308555D+00 -0.273796D+00 -0.347590D-01 0.000000D+00 0.000000D+00 9 -0.308555D+00 0.347590D-01 0.273796D+00 0.000000D+00 0.000000D+00 6 7 8 9 6 0.149836D-04 7 0.000000D+00 0.533434D+00 8 0.000000D+00 -0.266717D+00 0.249648D+00 9 0.000000D+00 -0.266717D+00 0.170693D-01 0.249648D+00 Leave Link 716 at Mon Aug 8 15:52:48 2005, MaxMem= 30000000 cpu: 0.0 (Enter /usr/local/pgm/g98/l9999.exe) This type of calculation cannot be archived. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98.