Entering Gaussian System, Link 0=C:\g03w\g03.exe Input=FILE.INP Output=G.OUT Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk -------------- #hf/6-31G freq -------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------------------------------------------------- opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc Zero geomet ry ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.78502 -0.42723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.949447 1.570034 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Rotational constants (GHZ): 989.9195167 406.8590064 288.3475543 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2546935161 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 824251. SCF Done: E(RHF) = -75.9853590993 A.U. after 10 cycles Convg = 0.3423D-08 -V/T = 1.9996 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 7.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55345 -1.35263 -0.72649 -0.54826 -0.49831 Alpha virt. eigenvalues -- 0.20703 0.30295 1.10555 1.16146 1.16716 Alpha virt. eigenvalues -- 1.20462 1.38900 1.67612 Condensed to atoms (all electrons): 1 2 3 1 O 8.283194 0.264000 0.264000 2 H 0.264000 0.358334 -0.027930 3 H 0.264000 -0.027930 0.358334 Mulliken atomic charges: 1 1 O -0.811193 2 H 0.405596 3 H 0.405596 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.656520 2 H 0.328260 3 H 0.328260 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.9632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5005 Tot= 2.5005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1943 YY= -3.8980 ZZ= -6.3021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3961 YY= 1.9001 ZZ= -0.5040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4815 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4285 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1680 YYYY= -5.3068 ZZZZ= -6.0217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0278 XXZZ= -1.8986 YYZZ= -1.6658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.254693516076D+00 E-N=-1.991372338480D+02 KE= 7.601540800012D+01 Symmetry A1 KE= 6.795870559726D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.555254223621D+00 Symmetry B2 KE= 3.501448179239D+00 Exact polarizability: 1.414 0.000 6.630 0.000 0.000 3.841 Approx polarizability: 0.997 0.000 4.890 0.000 0.000 2.794 Full mass-weighted force constant matrix: Low frequencies --- -55.6676 -55.3701 -54.6396 0.0008 0.0013 0.0029 Low frequencies --- 1736.5233 3991.0845 4148.0569 Diagonal vibrational polarizability: 0.0000000 0.0850198 1.1037178 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -10.7904615 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1736.5233 3991.0845 4148.0569 Red. masses -- 1.0915 1.0371 1.0887 Frc consts -- 1.9393 9.7327 11.0373 IR Inten -- 123.1149 2.9652 54.3596 Raman Activ -- 10.6176 90.0390 40.0514 Depolar (P) -- 0.3960 0.2177 0.7500 Depolar (U) -- 0.5673 0.3576 0.8571 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 -0.38 -0.59 0.00 0.61 -0.35 0.00 -0.58 0.40 3 1 0.00 0.38 -0.59 0.00 -0.61 -0.35 0.00 -0.58 -0.40 ------------------- - 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 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 -- 1.82312 4.43579 6.25891 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) 47.50859 19.52613 13.83848 Rotational constants (GHZ): 989.91952 406.85901 288.34755 Zero-point vibrational energy 59069.6 (Joules/Mol) 14.11797 (Kcal/Mol) Vibrational temperatures: 2498.47 5742.27 5968.12 (Kelvin) Zero-point correction= 0.022498 (Hartree/Particle) Thermal correction to Energy= 0.025333 Thermal correction to Enthalpy= 0.026277 Thermal correction to Gibbs Free Energy= 0.004926 Sum of electronic and zero-point Energies= -75.962861 Sum of electronic and thermal Energies= -75.960026 Sum of electronic and thermal Enthalpies= -75.959082 Sum of electronic and thermal Free Energies= -75.980433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.897 5.994 44.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.325 Vibrational 14.119 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.542340D-02 -2.265728 -5.217033 Total V=0 0.121005D+09 8.082805 18.611345 Vib (Bot) 0.448298D-10 -10.348433 -23.828148 Vib (V=0) 0.100023D+01 0.000100 0.000229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.402679D+02 1.604959 3.695554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000204102 2 1 0.000000000 0.000175331 -0.000102051 3 1 0.000000000 -0.000175331 -0.000102051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204102 RMS 0.000117364 ------------------------------------------------------------------------ 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) 0.000204( 7) 2 H 0.000000( 2) 0.000175( 5) -0.000102( 8) 3 H 0.000000( 3) -0.000175( 6) -0.000102( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000204102 RMS 0.000117364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 -0.00020 Y1 0.00000 0.82602 Z1 0.00000 0.00000 0.43937 X2 0.00010 0.00000 0.00000 -0.00011 Y2 0.00000 -0.41301 0.20575 0.00000 0.44408 Z2 0.00000 0.28104 -0.21969 0.00000 -0.24339 X3 0.00010 0.00000 0.00000 0.00001 0.00000 Y3 0.00000 -0.41301 -0.20575 0.00000 -0.03107 Z3 0.00000 -0.28104 -0.21969 0.00000 0.03764 Z2 X3 Y3 Z3 Z2 0.20538 X3 0.00000 -0.00011 Y3 -0.03764 0.00000 0.44408 Z3 0.01431 0.00000 0.24339 0.20538 Eigenvalues --- 0.17896 0.80837 1.13544 Angle between quadratic step and forces= 25.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000051 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.20184 0.00020 0.00000 0.00008 0.00013 0.20197 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.00018 0.00000 0.00028 0.00028 1.48375 Z2 -0.80735 -0.00010 0.00000 -0.00012 -0.00007 -0.80742 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.00018 0.00000 -0.00028 -0.00028 -1.48375 Z3 -0.80735 -0.00010 0.00000 -0.00012 -0.00007 -0.80742 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.992458D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq| |opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc Zero geome try||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.427232|H,0.,-0.785017,-0.42 7232||Version=IA32W-G03RevD.01|State=1-A1|HF=-75.9853591|RMSD=3.423e-0 09|RMSF=1.174e-004|ZeroPoint=0.0224984|Thermal=0.0253328|Dipole=0.,0., -0.9837663|DipoleDeriv=-0.9748085,0.,0.,0.,-0.5499166,0.,0.,0.,-0.4448 345,0.4874042,0.,0.,0.,0.2749583,0.0972981,0.,0.1445251,0.2224172,0.48 74042,0.,0.,0.,0.2749583,-0.0972981,0.,-0.1445251,0.2224172|Polar=1.41 39897,0.,6.6299551,0.,0.,3.8409239|PolarDeriv=0.,0.,0.,2.4048352,0.,0. ,0.,0.,0.,0.,4.7497916,0.,-0.5561551,0.,5.8466493,0.,0.,6.195384,0.,1. 758032,0.,-1.2024176,0.,0.,-0.3516591,0.,5.4833465,0.,-2.3748958,0.777 3433,0.2780775,0.,-2.9233247,0.,2.5556583,-3.097692,0.,-1.758032,0.,-1 .2024176,0.,0.,0.3516591,0.,-5.4833465,0.,-2.3748958,-0.7773433,0.2780 775,0.,-2.9233247,0.,-2.5556583,-3.097692|HyperPolar=0.,0.,0.,0.,-1.10 57219,0.,-22.1144646,0.,0.,-12.1370439|PG=C02V [C2(O1),SGV(H2)]|NImag= 0||-0.00020224,0.,0.82602424,0.,0.,0.43937270,0.00010112,0.,0.,-0.0001 0966,0.,-0.41301212,0.20575266,0.,0.44408444,0.,0.28103722,-0.21968635 ,0.,-0.24339494,0.20537763,0.00010112,0.,0.,0.00000853,0.,0.,-0.000109 66,0.,-0.41301212,-0.20575266,0.,-0.03107232,-0.03764228,0.,0.44408444 ,0.,-0.28103722,-0.21968635,0.,0.03764228,0.01430872,0.,0.24339494,0.2 0537763||0.,0.,-0.00020410,0.,-0.00017533,0.00010205,0.,0.00017533,0.0 0010205|||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:02 2010.