Entering Gaussian System, Link 0=g98 Initial command: /usr/local/pgm/g98/l1.exe /work1/user/g98scratch/Gau-17597.inp -scrdir=/work1/user/g98scratch/ Entering Link 1 = /usr/local/pgm/g98/l1.exe PID= 17598. 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 17-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 Wed Aug 17 13:40:41 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 Wed Aug 17 13:40:41 2005, MaxMem= 30000000 cpu: 0.0 (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 Wed Aug 17 13:40:41 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 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Full mass-weighted force constant matrix: Low frequencies --- -18.9162 -0.0016 -0.0006 -0.0004 24.7697 33.2190 Low frequencies --- 1769.4226 4147.1385 4264.3653 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 A1 A1 B2 Frequencies -- 1769.4226 4147.1385 4264.3653 Red. masses -- 1.0831 1.0448 1.0833 Frc consts -- 1.9979 10.5869 11.6071 IR Inten -- 104.6526 16.2897 57.9915 Raman Activ -- 5.4950 74.5840 36.4431 Depolar -- 0.5223 0.1698 0.7500 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 2 1 0.00 -0.42 -0.56 0.00 0.58 -0.39 0.00 -0.56 0.42 3 1 0.00 0.42 -0.56 0.00 -0.58 -0.39 0.00 -0.56 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 800.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.05942 4.08296 6.14237 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) 42.05723 21.21341 14.10097 ROTATIONAL CONSTANTS (GHZ) 876.33548 442.01836 293.81821 Zero-point vibrational energy 60895.5 (Joules/Mol) 14.55437 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2545.79 5966.77 6135.44 (KELVIN) Zero-point correction= 0.023194 (Hartree/Particle) Thermal correction to Energy= 0.031163 Thermal correction to Enthalpy= 0.033697 Thermal correction to Gibbs Free Energy= -0.034095 Sum of electronic and zero-point Energies= -76.000421 Sum of electronic and thermal Energies= -75.992452 Sum of electronic and thermal Enthalpies= -75.989918 Sum of electronic and thermal Free Energies= -76.057710 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 19.555 6.989 53.175 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 2.385 2.981 39.512 ROTATIONAL 2.385 2.981 13.287 VIBRATIONAL 14.786 1.027 0.376 Q LOG10(Q) LN(Q) TOTAL BOT 0.699217D+06 5.844612 13.457716 TOTAL V=0 0.661572D+10 9.820577 22.612714 VIB (BOT) 0.110381D-03 -3.957107 -9.111577 VIB (V=0) 0.104438D+01 0.018858 0.043422 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.354315D+08 7.549389 17.383111 ROTATIONAL 0.178784D+03 2.252330 5.186181 H2O RHF/6-31G(d,p) (Frequency ) IR Spectrum 4 4 1 2 1 7 6 4 6 4 7 9 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 4 1 2 1 7 6 4 6 4 7 9 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 Wed Aug 17 13:40:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /usr/local/pgm/g98/l9999.exe) This type of calculation cannot be archived. THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL 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.