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. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 1120. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 1, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0.05 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 0.050000 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 0.950763 0.000000 3 H 0.950763 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 0.107275 2 1 0 0.000000 0.785017 -0.429100 3 1 0 0.000000 -0.785017 -0.429100 --------------------------------------------------------------------- Rotational constants (GHZ): 981.3174667 406.8590064 287.6131798 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 9.2423534869 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 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (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) = -75.9853557232 A.U. after 8 cycles Convg = 0.2106D-08 -V/T = 1.9997 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= 3.70D-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= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.98 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 -- -20.55389 -1.35218 -0.72533 -0.54851 -0.49834 Alpha virt. eigenvalues -- 0.20667 0.30260 1.10331 1.16121 1.16708 Alpha virt. eigenvalues -- 1.20492 1.38835 1.67660 Condensed to atoms (all electrons): 1 2 3 1 O 8.283658 0.263575 0.263575 2 H 0.263575 0.358987 -0.027966 3 H 0.263575 -0.027966 0.358987 Mulliken atomic charges: 1 1 O -0.810808 2 H 0.405404 3 H 0.405404 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 -0.653806 2 H 0.326903 3 H 0.326903 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): = 18.9819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5055 Tot= 2.5055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1970 YY= -3.9057 ZZ= -6.2977 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3969 YY= 1.8945 ZZ= -0.4976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4845 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4284 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3195 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1709 YYYY= -5.3248 ZZZZ= -6.0331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0309 XXZZ= -1.9015 YYZZ= -1.6666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.242353486914D+00 E-N=-1.991093448958D+02 KE= 7.601043971865D+01 Symmetry A1 KE= 6.795592534504D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.555909822435D+00 Symmetry B2 KE= 3.498604551171D+00 Exact polarizability: 1.412 0.000 6.656 0.000 0.000 3.868 Approx polarizability: 0.995 0.000 4.904 0.000 0.000 2.817 Full mass-weighted force constant matrix: Low frequencies --- 0.0017 0.0025 0.0026 113.3906 128.3995 158.8891 Low frequencies --- 1743.0911 3973.5548 4128.3541 Diagonal vibrational polarizability: 0.0000000 0.0835376 1.0838706 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -10.7194200 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 -- 1743.0911 3973.5548 4128.3538 Red. masses -- 1.0914 1.0371 1.0885 Frc consts -- 1.9538 9.6482 10.9305 IR Inten -- 121.8225 2.8589 52.9057 Raman Activ -- 10.7471 90.6858 40.5742 Depolar (P) -- 0.3965 0.2172 0.7500 Depolar (U) -- 0.5679 0.3568 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 -- 1.83910 4.43579 6.27489 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) 47.09576 19.52613 13.80324 Rotational constants (GHZ): 981.31747 406.85901 287.61318 Zero-point vibrational energy 58886.2 (Joules/Mol) 14.07413 (Kcal/Mol) Vibrational temperatures: 2507.92 5717.05 5939.77 (Kelvin) Zero-point correction= 0.022429 (Hartree/Particle) Thermal correction to Energy= 0.025263 Thermal correction to Enthalpy= 0.026207 Thermal correction to Gibbs Free Energy= 0.004851 Sum of electronic and zero-point Energies= -75.962927 Sum of electronic and thermal Energies= -75.960093 Sum of electronic and thermal Enthalpies= -75.959149 Sum of electronic and thermal Free Energies= -75.980505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.853 5.993 44.948 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.336 Vibrational 14.075 0.031 0.004 Q Log10(Q) Ln(Q) Total Bot 0.587287D-02 -2.231149 -5.137411 Total V=0 0.121689D+09 8.085250 18.616977 Vib (Bot) 0.482722D-10 -10.316303 -23.754166 Vib (V=0) 0.100022D+01 0.000097 0.000222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.404956D+02 1.607408 3.701193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000161591 0.000000000 -0.001725926 2 1 0.000080796 -0.000727459 0.000862963 3 1 0.000080796 0.000727459 0.000862963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725926 RMS 0.000786398 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000162( 1) 0.000000( 4) -0.001726( 7) 2 H 0.000081( 2) -0.000727( 5) 0.000863( 8) 3 H 0.000081( 3) 0.000727( 6) 0.000863( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001725926 RMS 0.000786398 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 0.00551 Y1 0.00000 0.81684 Z1 0.04055 0.00000 0.43484 X2 -0.00275 0.02596 -0.02028 0.00245 Y2 0.01896 -0.40842 0.20246 -0.02246 0.43977 Z2 -0.02028 0.27726 -0.21742 0.01897 -0.23986 X3 -0.00275 -0.02596 -0.02028 0.00030 0.00350 Y3 -0.01896 -0.40842 -0.20246 -0.00350 -0.03135 Z3 -0.02028 -0.27726 -0.21742 0.00131 0.03740 Z2 X3 Y3 Z3 Z2 0.20326 X3 0.00131 0.00245 Y3 -0.03740 0.02246 0.43977 Z3 0.01415 0.01897 0.23986 0.20326 Eigenvalues --- 0.18007 0.80236 1.12352 Angle between quadratic step and forces= 41.67 degrees. Linear search not attempted -- first point. TrRot= -0.000099 0.000000 -0.001056 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09449 -0.00016 0.00000 -0.00016 -0.00026 0.09423 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.20184 -0.00173 0.00000 -0.00173 -0.00279 0.19905 X2 0.00000 0.00008 0.00000 0.00023 0.00013 0.00013 Y2 1.48347 -0.00073 0.00000 0.00027 0.00027 1.48374 Z2 -0.80735 0.00086 0.00000 0.00245 0.00139 -0.80596 X3 0.00000 0.00008 0.00000 0.00023 0.00013 0.00013 Y3 -1.48347 0.00073 0.00000 -0.00027 -0.00027 -1.48374 Z3 -0.80735 0.00086 0.00000 0.00245 0.00139 -0.80596 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-3.445856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 1, coord 1||0,1|O,0.05,0.,0.106808|H,0.,0.785017, -0.427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A 1|HF=-75.9853557|RMSD=2.106e-009|RMSF=7.864e-004|ZeroPoint=0.0224286|T hermal=0.0252629|Dipole=-0.0918874,0.,-0.9814309|DipoleDeriv=-0.967883 1,0.,0.0492511,0.,-0.5470825,0.,0.0492511,0.,-0.446453,0.4839415,0.013 5479,-0.0246256,0.0090815,0.2735412,0.0969973,-0.0246256,0.1447019,0.2 232265,0.4839415,-0.0135479,-0.0246256,-0.0090815,0.2735412,-0.0969973 ,-0.0246256,-0.1447019,0.2232265|Polar=1.4328837,0.,6.6558056,0.228023 8,0.,3.8470111|PolarDeriv=0.4016139,0.,0.5469633,2.4301354,0.,0.127962 3,0.,0.4453783,0.,0.,4.7569968,0.,-0.5370413,0.,5.8420056,0.405767,0., 6.1933388,-0.200807,1.7745603,-0.2734816,-1.2150677,0.0746384,-0.06398 11,-0.3411444,-0.2226892,5.4980698,0.1051217,-2.3784984,0.7717969,0.26 85207,0.0746384,-2.9210028,-0.2028835,2.5647703,-3.0966694,-0.200807,- 1.7745603,-0.2734816,-1.2150677,-0.0746384,-0.0639811,0.3411444,-0.222 6892,-5.4980698,-0.1051217,-2.3784984,-0.7717969,0.2685207,-0.0746384, -2.9210028,-0.2028835,-2.5647703,-3.0966694|HyperPolar=-0.3155755,0.,- 2.0770467,0.,-1.1750893,0.,-22.1845205,-0.9287707,0.,-12.1155238|PG=C0 2V [C2(O1),SGV(H2)]|NImag=0||0.00550693,0.,0.81684367,0.04055203,0.,0. 43483829,-0.00275347,0.02595910,-0.02027601,0.00244863,0.01895589,-0.4 0842184,0.20246410,-0.02245750,0.43977028,-0.02027601,0.27726398,-0.21 741914,0.01896788,-0.23986404,0.20326485,-0.00275347,-0.02595910,-0.02 027601,0.00030484,0.00350160,0.00130813,0.00244863,-0.01895589,-0.4084 2184,-0.20246410,-0.00350160,-0.03134844,-0.03739994,0.02245750,0.4397 7028,-0.02027601,-0.27726398,-0.21741914,0.00130813,0.03739994,0.01415 429,0.01896788,0.23986404,0.20326485||0.00016159,0.,0.00172593,-0.0000 8080,0.00072746,-0.00086296,-0.00008080,-0.00072746,-0.00086296|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:05 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3060. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 1, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0.05 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 0.050000 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 0.908542 0.000000 3 H 0.991187 1.570034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.107275 0.000000 2 1 0 0.781599 -0.355923 0.000000 3 1 0 -0.781599 -0.502278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 995.9491622 404.3958129 287.6131798 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2676782605 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9816617488 A.U. after 10 cycles Convg = 0.1407D-08 -V/T = 1.9994 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= 804334. 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. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55349 -1.35446 -0.72620 -0.54816 -0.49850 Alpha virt. eigenvalues -- 0.20536 0.30326 1.08576 1.16709 1.17799 Alpha virt. eigenvalues -- 1.20816 1.39495 1.67720 Condensed to atoms (all electrons): 1 2 3 1 O 8.278850 0.266524 0.261988 2 H 0.266524 0.362265 -0.028136 3 H 0.261988 -0.028136 0.358131 Mulliken atomic charges: 1 1 O -0.807363 2 H 0.399347 3 H 0.408016 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 -0.654600 2 H 0.333350 3 H 0.321251 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): = 18.9734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1019 Y= -2.5017 Z= 0.0000 Tot= 2.5037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9228 YY= -6.2721 ZZ= -7.1940 XY= 0.2620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8735 YY= -0.4758 ZZ= -1.3977 XY= 0.2620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1346 YYY= -1.5001 ZZZ= 0.0000 XYY= -0.1293 XXY= -1.3093 XXZ= 0.0000 XZZ= 0.0697 YZZ= -0.4237 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3220 YYYY= -6.0444 ZZZZ= -5.1691 XXXY= 0.0085 XXXZ= 0.0000 YYYX= -0.0143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6546 XXZZ= -2.0246 YYZZ= -1.9080 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0562 N-N= 9.267678260512D+00 E-N=-1.991617893691D+02 KE= 7.602472550082D+01 Symmetry A' KE= 7.146759531368D+01 Symmetry A" KE= 4.557130187143D+00 Exact polarizability: 6.583 0.706 3.950 0.000 0.000 1.415 Approx polarizability: 4.857 0.516 2.873 0.000 0.000 0.997 Full mass-weighted force constant matrix: Low frequencies --- -937.1899 -497.1799 -0.0008 -0.0007 0.0015 781.2593 Low frequencies --- 1731.6458 3507.6779 4695.3666 Diagonal vibrational polarizability: 0.0946558 1.1567515 0.0000000 Diagonal vibrational hyperpolarizability: -0.5776734 -11.7096655 0.0000000 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 A' A' A' Frequencies -- 1679.2115 3507.6638 4695.3666 Red. masses -- 1.0925 1.0561 1.0674 Frc consts -- 1.8150 7.6557 13.8650 IR Inten -- 121.8862 18.9692 38.2230 Raman Activ -- 11.3084 77.9719 52.9784 Depolar (P) -- 0.3865 0.3270 0.3693 Depolar (U) -- 0.5576 0.4929 0.5395 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 0.05 0.03 0.00 0.06 -0.03 0.00 2 1 -0.37 -0.63 0.00 0.10 0.02 0.00 -0.87 0.49 0.00 3 1 0.37 -0.56 0.00 -0.82 -0.56 0.00 -0.03 -0.05 0.00 ------------------- - 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 -- 1.81208 4.46281 6.27489 X 0.98756 -0.15727 0.00000 Y 0.15727 0.98756 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.79797 19.40792 13.80324 Rotational constants (GHZ): 995.94916 404.39581 287.61318 Zero-point vibrational energy 59108.9 (Joules/Mol) 14.12737 (Kcal/Mol) Vibrational temperatures: 2416.01 5046.74 6755.58 (Kelvin) Zero-point correction= 0.022513 (Hartree/Particle) Thermal correction to Energy= 0.025348 Thermal correction to Enthalpy= 0.026292 Thermal correction to Gibbs Free Energy= 0.004285 Sum of electronic and zero-point Energies= -75.959148 Sum of electronic and thermal Energies= -75.956313 Sum of electronic and thermal Enthalpies= -75.955369 Sum of electronic and thermal Free Energies= -75.977377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.906 6.001 46.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.705 Vibrational 14.129 0.040 0.005 Q Log10(Q) Ln(Q) Total Bot 0.106904D-01 -1.971005 -4.538407 Total V=0 0.242337D+09 8.384420 19.305841 Vib (Bot) 0.441272D-10 -10.355294 -23.843945 Vib (V=0) 0.100030D+01 0.000131 0.000303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.806385D+02 1.906542 4.389976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.078475378 0.009584339 2 1 0.000000000 0.043938764 -0.031790443 3 1 0.000000000 0.034536614 0.022206104 ------------------------------------------------------------------- Cartesian Forces: Max 0.078475378 RMS 0.034764894 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.078475( 4) 0.009584( 7) 2 H 0.000000( 2) 0.043939( 5) -0.031790( 8) 3 H 0.000000( 3) 0.034537( 6) 0.022206( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.078475378 RMS 0.034764894 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 -0.00950 Y1 0.00000 0.83954 Z1 0.00000 -0.19962 0.45989 X2 0.03150 0.00000 0.00000 -0.03156 Y2 0.00000 -0.51550 0.31957 0.00000 0.54675 Z2 0.00000 0.39496 -0.28604 0.00000 -0.35603 X3 -0.02200 0.00000 0.00000 0.00006 0.00000 Y3 0.00000 -0.32403 -0.11996 0.00000 -0.03125 Z3 0.00000 -0.19534 -0.17385 0.00000 0.03645 Z2 X3 Y3 Z3 Z2 0.27166 X3 0.00000 0.02194 Y3 -0.03893 0.00000 0.35528 Z3 0.01438 0.00000 0.15889 0.15947 Eigenvalues --- 0.16865 0.67133 1.34130 Angle between quadratic step and forces= 32.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.019374 -0.003945 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 0.09449 -0.07848 0.00000 -0.03179 -0.05116 0.04332 Z1 0.20184 0.00958 0.00000 -0.00647 -0.01042 0.19142 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.04394 0.00000 0.04053 0.02116 1.50463 Z2 -0.80735 -0.03179 0.00000 -0.02085 -0.02479 -0.83214 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 0.03454 0.00000 0.04938 0.03000 -1.45347 Z3 -0.80735 0.02221 0.00000 0.03915 0.03521 -0.77214 Item Value Threshold Converged? Maximum Force 0.078475 0.000450 NO RMS Force 0.034765 0.000300 NO Maximum Displacement 0.051162 0.001800 NO RMS Displacement 0.025665 0.001200 NO Predicted change in Energy=-3.725474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 1, coord 2||0,1|O,0.,0.05,0.106808|H,0.,0.785017, -0.427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A '|HF=-75.9816617|RMSD=1.407e-009|RMSF=3.476e-002|ZeroPoint=0.0225134|T hermal=0.0253483|Dipole=0.,-0.0518293,-0.9836788|DipoleDeriv=-0.974721 7,0.,0.,0.,-0.5457903,0.001817,0.,0.0605492,-0.4432889,0.5009333,0.,0. ,0.,0.2802051,0.0965177,0.,0.1136962,0.2189107,0.4737884,0.,0.,0.,0.26 55852,-0.0983347,0.,-0.1742454,0.2243782|Polar=1.4150603,0.,6.6908178, 0.,0.4491115,3.8419989|PolarDeriv=0.,0.445022,0.,2.4048398,0.,0.,0.022 5451,0.,1.2891109,0.,4.7599298,0.0224039,-0.5536666,0.,5.8645339,0.,0. 5984971,6.1974488,0.,1.5415015,0.,-1.1276332,0.,0.,-0.3592448,0.,4.850 5377,0.,-2.2602309,0.7671125,0.3021342,0.,-2.9832907,0.,2.2609496,-2.9 85726,0.,-1.9865235,0.,-1.2772065,0.,0.,0.3366997,0.,-6.1396486,0.,-2. 4996989,-0.7895164,0.2515324,0.,-2.8812432,0.,-2.8594467,-3.2117227|Hy perPolar=0.,0.3511525,0.,-6.1243878,-1.11191,0.,-22.2139391,0.,-1.1165 04,-12.1102763|PG=CS [SG(H2O1)]|NImag=0||-0.00949707,0.,0.83953503,0., -0.19961503,0.45989045,0.03150097,0.,0.,-0.03156316,0.,-0.51550374,0.3 1957393,0.,0.54675182,0.,0.39495899,-0.28603927,0.,-0.35602545,0.27166 301,-0.02200390,0.,0.,0.00006219,0.,0.,0.02194171,0.,-0.32403129,-0.11 995890,0.,-0.03124808,-0.03893354,0.,0.35527938,0.,-0.19534396,-0.1738 5119,0.,0.03645152,0.01437626,0.,0.15889244,0.15947493||0.,0.07847538, -0.00958434,0.,-0.04393876,0.03179044,0.,-0.03453661,-0.02220610|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:08 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3392. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 1, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.15681 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 0.156808 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 0.978445 0.000000 3 H 0.978445 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 0.116808 2 1 0 0.000000 0.785017 -0.467232 3 1 0 0.000000 -0.785017 -0.467232 --------------------------------------------------------------------- Rotational constants (GHZ): 827.6796483 406.8590064 272.7730866 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 8.9904076539 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 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (B2) (B1) Virtual (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) 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. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -75.9834475318 A.U. after 10 cycles Convg = 0.3531D-08 -V/T = 2.0010 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= 6.27D-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= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.34 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 -- -20.56290 -1.34291 -0.70204 -0.55326 -0.49913 Alpha virt. eigenvalues -- 0.19912 0.29444 1.06193 1.14896 1.16534 Alpha virt. eigenvalues -- 1.21434 1.37590 1.68782 Condensed to atoms (all electrons): 1 2 3 1 O 8.291704 0.255061 0.255061 2 H 0.255061 0.372804 -0.028778 3 H 0.255061 -0.028778 0.372804 Mulliken atomic charges: 1 1 O -0.801826 2 H 0.400913 3 H 0.400913 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 -0.600589 2 H 0.300294 3 H 0.300294 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): = 19.3797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5999 Tot= 2.5999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2547 YY= -4.0659 ZZ= -6.2043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4131 YY= 1.7757 ZZ= -0.3626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5433 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3844 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2329 YYYY= -5.7067 ZZZZ= -6.2813 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0986 XXZZ= -1.9662 YYZZ= -1.6860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.990407653890D+00 E-N=-1.985373696402D+02 KE= 7.591015064063D+01 Symmetry A1 KE= 6.789739219189D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.570246380335D+00 Symmetry B2 KE= 3.442512068403D+00 Exact polarizability: 1.361 0.000 7.204 0.000 0.000 4.468 Approx polarizability: 0.963 0.000 5.205 0.000 0.000 3.325 Full mass-weighted force constant matrix: Low frequencies --- -0.0019 -0.0018 -0.0014 546.5992 613.8982 733.8919 Low frequencies --- 1844.6583 3621.9377 3732.1367 Diagonal vibrational polarizability: 0.0000000 0.0535588 0.7850488 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -9.7022723 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 -- 1844.6583 3621.9377 3732.0110 Red. masses -- 1.0902 1.0382 1.0840 Frc consts -- 2.1858 8.0245 8.8957 IR Inten -- 99.0020 1.0134 27.7194 Raman Activ -- 13.6703 104.2666 52.0432 Depolar (P) -- 0.3961 0.2071 0.7500 Depolar (U) -- 0.5675 0.3431 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 0.05 0.00 0.07 0.00 2 1 0.00 -0.39 -0.59 0.00 0.61 -0.36 0.00 -0.57 0.42 3 1 0.00 0.39 -0.59 0.00 -0.61 -0.36 0.00 -0.57 -0.42 ------------------- - 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 -- 2.18048 4.43579 6.61627 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) 39.72231 19.52613 13.09103 Rotational constants (GHZ): 827.67965 406.85901 272.77309 Zero-point vibrational energy 55019.9 (Joules/Mol) 13.15007 (Kcal/Mol) Vibrational temperatures: 2654.05 5211.15 5369.53 (Kelvin) Zero-point correction= 0.020956 (Hartree/Particle) Thermal correction to Energy= 0.023790 Thermal correction to Enthalpy= 0.024734 Thermal correction to Gibbs Free Energy= 0.003273 Sum of electronic and zero-point Energies= -75.962492 Sum of electronic and thermal Energies= -75.959658 Sum of electronic and thermal Enthalpies= -75.958714 Sum of electronic and thermal Free Energies= -75.980175 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.928 5.983 45.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.558 Vibrational 13.151 0.021 0.003 Q Log10(Q) Ln(Q) Total Bot 0.312345D-01 -1.505366 -3.466233 Total V=0 0.136047D+09 8.133690 18.728514 Vib (Bot) 0.229616D-09 -9.638997 -22.194611 Vib (V=0) 0.100014D+01 0.000059 0.000136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.452778D+02 1.655885 3.812816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000001 -0.040268626 2 1 0.000000000 -0.016904119 0.020134313 3 1 0.000000000 0.016904118 0.020134313 ------------------------------------------------------------------- Cartesian Forces: Max 0.040268626 RMS 0.018269105 ------------------------------------------------------------------------ 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) -0.040269( 7) 2 H 0.000000( 2) -0.016904( 5) 0.020134( 8) 3 H 0.000000( 3) 0.016904( 6) 0.020134( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.040268626 RMS 0.018269105 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 0.03649 Y1 0.00000 0.64818 Z1 0.00000 0.00000 0.41423 X2 -0.01824 0.00000 0.00000 0.01482 Y2 0.00000 -0.32409 0.15664 0.00000 0.36049 Z2 0.00000 0.22754 -0.20712 0.00000 -0.19209 X3 -0.01824 0.00000 0.00000 0.00342 0.00000 Y3 0.00000 -0.32409 -0.15664 0.00000 -0.03640 Z3 0.00000 -0.22754 -0.20712 0.00000 0.03545 Z2 X3 Y3 Z3 Z2 0.19390 X3 0.00000 0.01482 Y3 -0.03545 0.00000 0.36049 Z3 0.01322 0.00000 0.19209 0.19390 Eigenvalues --- 0.19687 0.68289 0.89962 Angle between quadratic step and forces= 33.65 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.023392 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 0.29632 -0.04027 0.00000 -0.03838 -0.06177 0.23455 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 -0.01690 0.00000 -0.00602 -0.00602 1.47745 Z2 -0.80735 0.02013 0.00000 0.05428 0.03089 -0.77647 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 0.01690 0.00000 0.00602 0.00602 -1.47745 Z3 -0.80735 0.02013 0.00000 0.05428 0.03089 -0.77647 Item Value Threshold Converged? Maximum Force 0.040269 0.000450 NO RMS Force 0.018269 0.000300 NO Maximum Displacement 0.061772 0.001800 NO RMS Displacement 0.025378 0.001200 NO Predicted change in Energy=-1.967397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 1, coord 3||0,1|O,0.,0.,0.156808|H,0.,0.785017,-0 .427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A1| HF=-75.9834475|RMSD=3.531e-009|RMSF=1.827e-002|ZeroPoint=0.020956|Ther mal=0.0237897|Dipole=0.,0.,-1.0228968|DipoleDeriv=-0.9268093,0.,0.,0., -0.4901694,0.,0.,0.,-0.384788,0.4634046,0.,0.,0.,0.2450847,0.1000876,0 .,0.1624265,0.192394,0.4634046,0.,0.,0.,0.2450847,-0.1000876,0.,-0.162 4265,0.192394|Polar=1.3613965,0.,7.2039292,0.,0.,4.4681806|PolarDeriv= 0.,0.,0.,2.814943,0.,0.,0.,0.,0.,0.,5.3417169,0.,-0.5559165,0.,6.30713 78,0.,0.,7.0751334,0.,1.9692154,0.,-1.4074715,0.,0.,-0.3357083,0.,5.79 81189,0.,-2.6708585,0.8615688,0.2779583,0.,-3.1535689,0.,2.909155,-3.5 375667,0.,-1.9692154,0.,-1.4074715,0.,0.,0.3357083,0.,-5.7981189,0.,-2 .6708585,-0.8615688,0.2779583,0.,-3.1535689,0.,-2.909155,-3.5375667|Hy perPolar=0.,0.,0.,0.,-1.0322112,0.,-25.8372431,0.,0.,-14.5685264|PG=C0 2V [C2(O1),SGV(H2)]|NImag=0||0.03648592,0.,0.64817830,0.,0.,0.41423359 ,-0.01824296,0.,0.,0.01481898,0.,-0.32408915,0.15664429,0.,0.36049218, 0.,0.22754464,-0.20711679,0.,-0.19209446,0.19390067,-0.01824296,0.,0., 0.00342398,0.,0.,0.01481898,0.,-0.32408915,-0.15664429,0.,-0.03640304, -0.03545017,0.,0.36049218,0.,-0.22754464,-0.20711679,0.,0.03545017,0.0 1321612,0.,0.19209446,0.19390067||0.,0.,0.04026863,0.,0.01690412,-0.02 013431,0.,-0.01690412,-0.02013431|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:11 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2812. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 2, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0.05 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 0.050000 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 0.950763 0.000000 3 H 0.949447 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.785414 -0.428869 0.000000 3 1 0 -0.785414 -0.426531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 987.7586153 406.4461601 287.9567646 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2483527149 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9853577818 A.U. after 9 cycles Convg = 0.5024D-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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 7.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55360 -1.35231 -0.72605 -0.54822 -0.49828 Alpha virt. eigenvalues -- 0.20686 0.30279 1.10501 1.16079 1.16716 Alpha virt. eigenvalues -- 1.20472 1.38877 1.67614 Condensed to atoms (all electrons): 1 2 3 1 O 8.283655 0.263770 0.263842 2 H 0.263770 0.358426 -0.027897 3 H 0.263842 -0.027897 0.358489 Mulliken atomic charges: 1 1 O -0.811267 2 H 0.405701 3 H 0.405566 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 -0.655738 2 H 0.327773 3 H 0.327966 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): = 18.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -2.5014 Z= 0.0000 Tot= 2.5014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8979 YY= -6.3019 ZZ= -7.1957 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9006 YY= -0.5034 ZZ= -1.3972 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= -1.4814 ZZZ= 0.0000 XYY= 0.0021 XXY= -1.3180 XXZ= 0.0000 XZZ= -0.0011 YZZ= -0.4282 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3124 YYYY= -6.0260 ZZZZ= -5.1696 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6665 XXZZ= -2.0295 YYZZ= -1.8997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 9.248352714900D+00 E-N=-1.991232632580D+02 KE= 7.601277113956D+01 Symmetry A' KE= 7.145735232761D+01 Symmetry A" KE= 4.555418811956D+00 Exact polarizability: 6.645 -0.011 3.849 0.000 0.000 1.413 Approx polarizability: 4.899 -0.008 2.801 0.000 0.000 0.996 Full mass-weighted force constant matrix: Low frequencies --- -61.0733 -0.0018 -0.0006 0.0004 86.8961 139.5451 Low frequencies --- 1738.6658 3981.4006 4139.0924 Diagonal vibrational polarizability: 0.0848974 1.0980671 0.0000000 Diagonal vibrational hyperpolarizability: 0.0094466 -10.7727367 0.0000000 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 A' A' A' Frequencies -- 1738.6530 3981.4006 4139.0924 Red. masses -- 1.0915 1.0372 1.0885 Frc consts -- 1.9441 9.6870 10.9875 IR Inten -- 122.7877 3.0925 53.8629 Raman Activ -- 10.6625 90.2251 40.3778 Depolar (P) -- 0.3961 0.2183 0.7442 Depolar (U) -- 0.5674 0.3584 0.8533 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 0.00 2 1 -0.38 -0.59 0.00 0.65 -0.37 0.00 -0.54 0.38 0.00 3 1 0.38 -0.59 0.00 -0.58 -0.33 0.00 -0.62 -0.42 0.00 ------------------- - 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 -- 1.82711 4.44030 6.26740 X 1.00000 0.00253 0.00000 Y -0.00253 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.40488 19.50632 13.81973 Rotational constants (GHZ): 987.75862 406.44616 287.95676 Zero-point vibrational energy 58970.8 (Joules/Mol) 14.09436 (Kcal/Mol) Vibrational temperatures: 2501.53 5728.34 5955.22 (Kelvin) Zero-point correction= 0.022461 (Hartree/Particle) Thermal correction to Energy= 0.025295 Thermal correction to Enthalpy= 0.026239 Thermal correction to Gibbs Free Energy= 0.004232 Sum of electronic and zero-point Energies= -75.962897 Sum of electronic and thermal Energies= -75.960063 Sum of electronic and thermal Enthalpies= -75.959118 Sum of electronic and thermal Free Energies= -75.981126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.873 5.993 46.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.707 Vibrational 14.095 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.113136D-01 -1.946400 -4.481752 Total V=0 0.242562D+09 8.384823 19.306768 Vib (Bot) 0.466525D-10 -10.331125 -23.788294 Vib (V=0) 0.100023D+01 0.000099 0.000227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.807195D+02 1.906978 4.390980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000066758 0.001234897 -0.000585962 2 1 -0.000065965 -0.001023221 0.000713025 3 1 -0.000000793 -0.000211675 -0.000127063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234897 RMS 0.000623027 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000067( 1) 0.001235( 4) -0.000586( 7) 2 H -0.000066( 2) -0.001023( 5) 0.000713( 8) 3 H -0.000001( 3) -0.000212( 6) -0.000127( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001234897 RMS 0.000623027 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 0.00236 Y1 0.02596 0.82138 Z1 -0.02033 0.00377 0.43742 X2 -0.00231 -0.02597 0.01661 0.00230 Y2 -0.02245 -0.40845 0.20225 0.02520 0.43948 Z2 0.01900 0.27730 -0.21784 -0.01714 -0.23982 X3 -0.00005 0.00000 0.00372 0.00001 -0.00275 Y3 -0.00351 -0.41293 -0.20603 0.00077 -0.03103 Z3 0.00133 -0.28108 -0.21958 0.00053 0.03757 Z2 X3 Y3 Z3 Z2 0.20359 X3 -0.00186 0.00004 Y3 -0.03748 0.00274 0.44396 Z3 0.01425 -0.00186 0.24351 0.20533 Eigenvalues --- 0.17935 0.80482 1.13016 Angle between quadratic step and forces= 27.37 degrees. Linear search not attempted -- first point. TrRot= 0.000033 0.000299 -0.000228 -0.000003 0.000028 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00007 0.00000 0.00003 0.00007 0.00007 Y1 0.00000 0.00123 0.00000 0.00049 0.00079 0.00079 Z1 0.20184 -0.00059 0.00000 -0.00038 -0.00060 0.20123 X2 0.09449 -0.00007 0.00000 -0.00008 -0.00006 0.09442 Y2 1.48347 -0.00102 0.00000 -0.00117 -0.00087 1.48260 Z2 -0.80735 0.00071 0.00000 0.00100 0.00077 -0.80658 X3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Y3 -1.48347 -0.00021 0.00000 -0.00022 0.00008 -1.48339 Z3 -0.80735 -0.00013 0.00000 0.00006 -0.00017 -0.80752 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.391090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 2, coord 1||0,1|O,0.,0.,0.106808|H,0.05,0.785017, -0.427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A '|HF=-75.9853578|RMSD=5.024e-009|RMSF=6.230e-004|ZeroPoint=0.0224608|T hermal=0.0252951|Dipole=0.0459985,-0.0006388,-0.9830351|DipoleDeriv=-0 .9724952,0.0135291,-0.0247346,0.0134854,-0.5495204,0.000757,-0.0247643 ,-0.0001772,-0.4451993,0.4856731,-0.0135104,0.0154503,-0.0112777,0.275 0032,0.0968078,0.0169692,0.1445019,0.2226418,0.486822,-0.0000187,0.009 2843,-0.0022077,0.2745173,-0.0975648,0.0077952,-0.1443248,0.2225575|Po lar=1.4234854,0.1666112,6.6393707,-0.1139039,-0.0035244,3.8436193|Pola rDeriv=-0.2004977,-0.0165132,-0.2732773,2.4152483,0.0745805,-0.0645042 ,-0.0081597,-0.2221903,0.0023692,0.0744656,4.7511388,0.001685,-0.54462 72,0.203777,5.8440029,-0.2034089,-0.00307,6.1963349,0.2016565,1.773935 ,0.1991002,-1.2116753,-0.0745221,0.0569199,-0.3424047,0.2409488,5.4880 089,-0.0899099,-2.3746123,0.7745857,0.2695381,-0.1390744,-2.9188198,0. 1831896,2.5599166,-3.0999701,-0.0011588,-1.7574217,0.0741771,-1.203573 ,-0.0000584,0.0075843,0.3505644,-0.0187585,-5.490378,0.0154443,-2.3765 265,-0.7762708,0.2750891,-0.0647026,-2.9251831,0.0202193,-2.5568466,-3 .0963649|HyperPolar=0.1580126,0.0555457,1.0369334,-0.00165,-1.1429617, -0.6705141,-22.1418419,0.4649927,0.0029765,-12.1354533|PG=CS [SG(H2O1) ]|NImag=0||0.00235915,0.02596289,0.82138081,-0.02032969,0.00377405,0.4 3742283,-0.00231085,-0.02596675,0.01660589,0.00230285,-0.02245338,-0.4 0845399,0.20225324,0.02520049,0.43948494,0.01899601,0.27730446,-0.2178 4391,-0.01713542,-0.23982008,0.20359069,-0.00004829,0.00000386,0.00372 380,0.00000801,-0.00274711,-0.00186059,0.00004029,-0.00350951,-0.41292 682,-0.20602729,0.00076626,-0.03103095,-0.03748438,0.00274325,0.443957 77,0.00133369,-0.28107851,-0.21957892,0.00052953,0.03756684,0.01425321 ,-0.00186321,0.24351167,0.20532571||-0.00006676,-0.00123490,0.00058596 ,0.00006596,0.00102322,-0.00071303,0.00000079,0.00021168,0.00012706||| @ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:14 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3324. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 2, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.83502 -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 0.835017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.991187 0.000000 3 H 0.949447 1.620034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.809131 -0.465578 0.000000 3 1 0 -0.809131 -0.389822 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 991.2822767 381.6070028 275.5358820 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.0565259187 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9835379388 A.U. after 10 cycles Convg = 0.9955D-09 -V/T = 2.0007 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 8.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55600 -1.34043 -0.71664 -0.54205 -0.49614 Alpha virt. eigenvalues -- 0.20136 0.29811 1.09466 1.13656 1.16801 Alpha virt. eigenvalues -- 1.20698 1.38708 1.67027 Condensed to atoms (all electrons): 1 2 3 1 O 8.302583 0.257560 0.259847 2 H 0.257560 0.356444 -0.025451 3 H 0.259847 -0.025451 0.357062 Mulliken atomic charges: 1 1 O -0.819989 2 H 0.411447 3 H 0.408542 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 -0.649410 2 H 0.321607 3 H 0.327803 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): = 19.2292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0508 Y= -2.4773 Z= 0.0000 Tot= 2.4778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7760 YY= -6.3462 ZZ= -7.2422 XY= -0.1412 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0121 YY= -0.5581 ZZ= -1.4540 XY= -0.1412 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0688 YYY= -1.4337 ZZZ= 0.0000 XYY= 0.0715 XXY= -1.3824 XXZ= 0.0000 XZZ= -0.0357 YZZ= -0.4072 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3770 YYYY= -6.1179 ZZZZ= -5.2214 XXXY= -0.0106 XXXZ= 0.0000 YYYX= 0.0091 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6914 XXZZ= -2.0898 YYZZ= -1.9250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0304 N-N= 9.056525918691D+00 E-N=-1.987098756001D+02 KE= 7.593228310754D+01 Symmetry A' KE= 7.137617883521D+01 Symmetry A" KE= 4.556104272328D+00 Exact polarizability: 7.157 -0.382 3.943 0.000 0.000 1.381 Approx polarizability: 5.262 -0.279 2.868 0.000 0.000 0.976 Full mass-weighted force constant matrix: Low frequencies --- -190.4613 0.0018 0.0019 0.0026 529.1980 768.9358 Low frequencies --- 1758.7089 3498.2430 4081.8801 Diagonal vibrational polarizability: 0.1039681 1.0791656 0.0000000 Diagonal vibrational hyperpolarizability: 0.3704398 -11.0449924 0.0000000 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 A' A' A' Frequencies -- 1748.9416 3498.2396 4081.8681 Red. masses -- 1.0936 1.0531 1.0710 Frc consts -- 1.9710 7.5929 10.5142 IR Inten -- 122.5175 18.2869 40.2531 Raman Activ -- 11.6070 85.8802 59.1310 Depolar (P) -- 0.3875 0.3008 0.4057 Depolar (U) -- 0.5585 0.4624 0.5772 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 -0.04 0.04 0.00 0.06 0.03 0.00 2 1 -0.37 -0.58 0.00 0.83 -0.52 0.00 -0.09 0.10 0.00 3 1 0.37 -0.62 0.00 -0.16 -0.03 0.00 -0.86 -0.50 0.00 ------------------- - 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 -- 1.82061 4.72932 6.54993 X 0.99710 0.07606 0.00000 Y -0.07606 0.99710 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.57399 18.31423 13.22362 Rotational constants (GHZ): 991.28228 381.60700 275.53588 Zero-point vibrational energy 55800.1 (Joules/Mol) 13.33655 (Kcal/Mol) Vibrational temperatures: 2516.33 5033.18 5872.89 (Kelvin) Zero-point correction= 0.021253 (Hartree/Particle) Thermal correction to Energy= 0.024087 Thermal correction to Enthalpy= 0.025032 Thermal correction to Gibbs Free Energy= 0.002975 Sum of electronic and zero-point Energies= -75.962285 Sum of electronic and thermal Energies= -75.959451 Sum of electronic and thermal Enthalpies= -75.958506 Sum of electronic and thermal Free Energies= -75.980563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.115 5.992 46.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.810 Vibrational 13.338 0.031 0.004 Q Log10(Q) Ln(Q) Total Bot 0.428123D-01 -1.368432 -3.150930 Total V=0 0.255454D+09 8.407313 19.358553 Vib (Bot) 0.167629D-09 -9.775651 -22.509267 Vib (V=0) 0.100022D+01 0.000094 0.000216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.850106D+02 1.929473 4.442775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.034720114 -0.015263147 2 1 0.000000000 -0.037251301 0.018841432 3 1 0.000000000 0.002531187 -0.003578284 ------------------------------------------------------------------- Cartesian Forces: Max 0.037251301 RMS 0.018857124 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.034720( 4) -0.015263( 7) 2 H 0.000000( 2) -0.037251( 5) 0.018841( 8) 3 H 0.000000( 3) 0.002531( 6) -0.003578( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.037251301 RMS 0.018857124 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 0.01512 Y1 0.00000 0.73722 Z1 0.00000 0.08582 0.39632 X2 -0.01867 0.00000 0.00000 0.02121 Y2 0.00000 -0.32429 0.12573 0.00000 0.35056 Z2 0.00000 0.19645 -0.17509 0.00000 -0.16167 X3 0.00355 0.00000 0.00000 -0.00254 0.00000 Y3 0.00000 -0.41293 -0.21155 0.00000 -0.02628 Z3 0.00000 -0.28227 -0.22122 0.00000 0.03594 Z2 X3 Y3 Z3 Z2 0.16177 X3 0.00000 -0.00100 Y3 -0.03478 0.00000 0.43920 Z3 0.01332 0.00000 0.24633 0.20790 Eigenvalues --- 0.18260 0.65221 1.04882 Angle between quadratic step and forces= 34.51 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.010959 -0.001663 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 0.03472 0.00000 0.01798 0.02894 0.02894 Z1 0.20184 -0.01526 0.00000 -0.00273 -0.00439 0.19745 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.57795 -0.03725 0.00000 -0.07624 -0.06528 1.51267 Z2 -0.80735 0.01884 0.00000 0.02050 0.01884 -0.78851 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 0.00253 0.00000 0.02538 0.03634 -1.44713 Z3 -0.80735 -0.00358 0.00000 -0.01279 -0.01445 -0.82180 Item Value Threshold Converged? Maximum Force 0.037251 0.000450 NO RMS Force 0.018857 0.000300 NO Maximum Displacement 0.065281 0.001800 NO RMS Displacement 0.027895 0.001200 NO Predicted change in Energy=-2.001171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 2, coord 2||0,1|O,0.,0.,0.106808|H,0.,0.835017,-0 .427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9835379|RMSD=9.955e-010|RMSF=1.886e-002|ZeroPoint=0.0212531|The rmal=0.0240874|Dipole=0.,0.025604,-0.974504|DipoleDeriv=-0.9656304,0., 0.,0.,-0.5412721,-0.0010542,0.,-0.0312152,-0.4413283,0.4762773,0.,0.,0 .,0.2666736,0.0988665,0.,0.1550145,0.2218696,0.4893532,0.,0.,0.,0.2745 985,-0.0978123,0.,-0.1237993,0.2194587|Polar=1.3811894,0.,7.1856617,0. ,-0.2301242,3.91426|PolarDeriv=0.,-0.2280288,0.,2.5100053,0.,0.,-0.014 9689,0.,-0.6554523,0.,4.8726822,-0.0124603,-0.5398172,0.,6.1701999,0., -0.3051066,6.2907751,0.,2.0065017,0.,-1.2914379,0.,0.,-0.3414612,0.,6. 2874914,0.,-2.4968147,0.775111,0.2566438,0.,-3.0556128,0.,2.8227014,-3 .2027554,0.,-1.7784729,0.,-1.2185674,0.,0.,0.3564302,0.,-5.6320391,0., -2.3758674,-0.7626507,0.2831734,0.,-3.1145871,0.,-2.5175949,-3.0880196 |HyperPolar=0.,-0.1761619,0.,3.3133236,-1.0167328,0.,-24.172156,0.,0.5 591304,-12.3636948|PG=CS [SG(H2O1)]|NImag=0||0.01512417,0.,0.73721591, 0.,0.08581612,0.39631745,-0.01866987,0.,0.,0.02121480,0.,-0.32428908,0 .12573445,0.,0.35056446,0.,0.19645190,-0.17509496,0.,-0.16167350,0.161 77329,0.00354570,0.,0.,-0.00254494,0.,0.,-0.00100077,0.,-0.41292683,-0 .21155057,0.,-0.02627538,-0.03477841,0.,0.43920220,0.,-0.28226802,-0.2 2122249,0.,0.03593905,0.01332167,0.,0.24632897,0.20790082||0.,-0.03472 011,0.01526315,0.,0.03725130,-0.01884143,0.,-0.00253119,0.00357828|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:17 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2592. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 2, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.37723 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 -0.377232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.922251 0.000000 3 H 0.949447 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.101808 0.000000 2 1 0 0.785017 -0.382232 0.000000 3 1 0 -0.785017 -0.432232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1091.3030245 406.2021484 296.0187658 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.3860110827 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9844264263 A.U. after 10 cycles Convg = 0.1728D-08 -V/T = 1.9989 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 8.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54884 -1.35735 -0.73884 -0.54538 -0.49797 Alpha virt. eigenvalues -- 0.21060 0.30649 1.12643 1.16456 1.16802 Alpha virt. eigenvalues -- 1.20379 1.39686 1.67161 Condensed to atoms (all electrons): 1 2 3 1 O 8.277720 0.269537 0.267566 2 H 0.269537 0.352637 -0.027547 3 H 0.267566 -0.027547 0.350531 Mulliken atomic charges: 1 1 O -0.814823 2 H 0.405373 3 H 0.409450 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 -0.686219 2 H 0.344893 3 H 0.341326 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): = 18.7710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0326 Y= -2.4443 Z= 0.0000 Tot= 2.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8177 YY= -6.3465 ZZ= -7.1661 XY= 0.0927 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9591 YY= -0.5697 ZZ= -1.3894 XY= 0.0927 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0409 YYY= -1.4491 ZZZ= 0.0000 XYY= -0.0422 XXY= -1.2780 XXZ= 0.0000 XZZ= 0.0227 YZZ= -0.4272 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1209 YYYY= -5.9062 ZZZZ= -5.1389 XXXY= 0.0088 XXXZ= 0.0000 YYYX= -0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6577 XXZZ= -1.9951 YYZZ= -1.8694 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0178 N-N= 9.386011082748D+00 E-N=-1.994330718923D+02 KE= 7.606895653339D+01 Symmetry A' KE= 7.152030467170D+01 Symmetry A" KE= 4.548651861690D+00 Exact polarizability: 6.359 0.225 3.569 0.000 0.000 1.440 Approx polarizability: 4.735 0.166 2.572 0.000 0.000 1.013 Full mass-weighted force constant matrix: Low frequencies --- -741.4416 -502.1229 -0.0023 -0.0022 -0.0018 124.3223 Low frequencies --- 1655.6190 4049.5540 4492.2150 Diagonal vibrational polarizability: 0.1026221 1.3745379 0.0000000 Diagonal vibrational hyperpolarizability: -0.2118937 -11.8648209 0.0000000 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 A' A' A' Frequencies -- 1648.0161 4049.5479 4492.1994 Red. masses -- 1.0929 1.0511 1.0747 Frc consts -- 1.7488 10.1555 12.7783 IR Inten -- 138.2286 22.0087 53.5384 Raman Activ -- 9.3523 71.6329 46.5104 Depolar (P) -- 0.3863 0.2853 0.4432 Depolar (U) -- 0.5573 0.4440 0.6142 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 0.04 0.04 0.00 0.06 -0.02 0.00 2 1 -0.37 -0.61 0.00 0.21 -0.08 0.00 -0.84 0.50 0.00 3 1 0.38 -0.58 0.00 -0.83 -0.51 0.00 -0.15 -0.13 0.00 ------------------- - 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 -- 1.65375 4.44296 6.09671 X 0.99871 -0.05071 0.00000 Y 0.05071 0.99871 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 52.37422 19.49461 14.20664 Rotational constants (GHZ): 1091.30302 406.20215 296.01877 Zero-point vibrational energy 60948.3 (Joules/Mol) 14.56700 (Kcal/Mol) Vibrational temperatures: 2371.12 5826.39 6463.27 (Kelvin) Zero-point correction= 0.023214 (Hartree/Particle) Thermal correction to Energy= 0.026049 Thermal correction to Enthalpy= 0.026993 Thermal correction to Gibbs Free Energy= 0.005045 Sum of electronic and zero-point Energies= -75.961212 Sum of electronic and thermal Energies= -75.958377 Sum of electronic and thermal Enthalpies= -75.957433 Sum of electronic and thermal Free Energies= -75.979382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.346 6.006 46.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.581 Vibrational 14.569 0.044 0.006 Q Log10(Q) Ln(Q) Total Bot 0.478292D-02 -2.320307 -5.342704 Total V=0 0.227701D+09 8.357364 19.243542 Vib (Bot) 0.210127D-10 -10.677519 -24.585895 Vib (V=0) 0.100035D+01 0.000153 0.000352 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.757644D+02 1.879465 4.327629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.029159330 0.021128426 2 1 0.000000000 0.025657684 -0.019665522 3 1 0.000000000 0.003501646 -0.001462904 ------------------------------------------------------------------- Cartesian Forces: Max 0.029159330 RMS 0.016179988 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.029159( 4) 0.021128( 7) 2 H 0.000000( 2) 0.025658( 5) -0.019666( 8) 3 H 0.000000( 3) 0.003502( 6) -0.001463( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.029159330 RMS 0.016179988 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 -0.02293 Y1 0.00000 0.93509 Z1 0.00000 -0.05511 0.44145 X2 0.02129 0.00000 0.00000 -0.01929 Y2 0.00000 -0.52070 0.25957 0.00000 0.54850 Z2 0.00000 0.33616 -0.22138 0.00000 -0.29606 X3 0.00164 0.00000 0.00000 -0.00200 0.00000 Y3 0.00000 -0.41439 -0.20446 0.00000 -0.02780 Z3 0.00000 -0.28105 -0.22008 0.00000 0.03649 Z2 X3 Y3 Z3 Z2 0.20696 X3 0.00000 0.00036 Y3 -0.04010 0.00000 0.44219 Z3 0.01442 0.00000 0.24456 0.20565 Eigenvalues --- 0.16381 0.85019 1.29741 Angle between quadratic step and forces= 43.92 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.005829 0.012110 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 -0.02916 0.00000 -0.00956 -0.01539 -0.01539 Z1 0.20184 0.02113 0.00000 0.01987 0.03198 0.23382 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.02566 0.00000 0.01066 0.00483 1.48829 Z2 -0.71287 -0.01967 0.00000 -0.03696 -0.02485 -0.73772 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 0.00350 0.00000 0.01639 0.01056 -1.47290 Z3 -0.80735 -0.00146 0.00000 -0.01924 -0.00713 -0.81448 Item Value Threshold Converged? Maximum Force 0.029159 0.000450 NO RMS Force 0.016180 0.000300 NO Maximum Displacement 0.031978 0.001800 NO RMS Displacement 0.015139 0.001200 NO Predicted change in Energy=-8.922274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 2, coord 3||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0 .377232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9844264|RMSD=1.728e-009|RMSF=1.618e-002|ZeroPoint=0.023214|Ther mal=0.0260492|Dipole=0.,0.0128426,-0.9616726|DipoleDeriv=-1.0001407,0. ,0.,0.,-0.5807199,-0.0031949,0.,0.0166112,-0.4777959,0.504399,0.,0.,0. ,0.2850355,0.0974982,0.,0.1273726,0.2452448,0.4957418,0.,0.,0.,0.29568 44,-0.0943033,0.,-0.1439838,0.2325511|Polar=1.4400437,0.,6.3590049,0., 0.225402,3.5688293|PolarDeriv=0.,0.0714703,0.,2.2055364,0.,0.,0.024176 3,0.,-0.0517577,0.,4.4438221,0.1067761,-0.5526772,0.,5.6208676,0.,0.33 40107,5.7578512,0.,1.6221921,0.,-1.0267969,0.,0.,-0.3702354,0.,5.35423 38,0.,-2.1144767,0.675965,0.2727714,0.,-2.8094683,0.,2.217626,-2.66913 64,0.,-1.6936624,0.,-1.1787396,0.,0.,0.3460591,0.,-5.3024761,0.,-2.329 3455,-0.7827411,0.2799058,0.,-2.8113993,0.,-2.5516367,-3.0887148|Hyper Polar=0.,0.1552814,0.,0.0051421,-1.1326381,0.,-20.3716085,0.,-1.279390 4,-11.0674088|PG=CS [SG(H2O1)]|NImag=0||-0.02292961,0.,0.93509049,0.,- 0.05511235,0.44145451,0.02129290,0.,0.,-0.01929433,0.,-0.52069744,0.25 957267,0.,0.54849581,0.,0.33616194,-0.22137890,0.,-0.29605982,0.206957 09,0.00163670,0.,0.,-0.00199857,0.,0.,0.00036187,0.,-0.41439306,-0.204 46033,0.,-0.02779837,-0.04010212,0.,0.44219143,0.,-0.28104959,-0.22007 560,0.,0.03648714,0.01442181,0.,0.24456244,0.20565379||0.,0.02915933,- 0.02112843,0.,-0.02565768,0.01966552,0.,-0.00350165,0.00146290|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:20 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 972. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 3, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0.05 -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 0.050000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.950763 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.785414 -0.426531 0.000000 3 1 0 -0.785414 -0.428869 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 987.7586153 406.4461601 287.9567646 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2483527149 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9853577818 A.U. after 9 cycles Convg = 0.8508D-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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 8.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55360 -1.35231 -0.72605 -0.54822 -0.49828 Alpha virt. eigenvalues -- 0.20686 0.30279 1.10501 1.16079 1.16716 Alpha virt. eigenvalues -- 1.20472 1.38877 1.67614 Condensed to atoms (all electrons): 1 2 3 1 O 8.283655 0.263842 0.263770 2 H 0.263842 0.358489 -0.027897 3 H 0.263770 -0.027897 0.358426 Mulliken atomic charges: 1 1 O -0.811267 2 H 0.405566 3 H 0.405701 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 -0.655738 2 H 0.327966 3 H 0.327773 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): = 18.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -2.5014 Z= 0.0000 Tot= 2.5014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8979 YY= -6.3019 ZZ= -7.1957 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9006 YY= -0.5034 ZZ= -1.3972 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -1.4814 ZZZ= 0.0000 XYY= -0.0021 XXY= -1.3180 XXZ= 0.0000 XZZ= 0.0011 YZZ= -0.4282 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3124 YYYY= -6.0260 ZZZZ= -5.1696 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6665 XXZZ= -2.0295 YYZZ= -1.8997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0009 N-N= 9.248352714900D+00 E-N=-1.991232632693D+02 KE= 7.601277114409D+01 Symmetry A' KE= 7.145735235402D+01 Symmetry A" KE= 4.555418790067D+00 Exact polarizability: 6.645 0.011 3.849 0.000 0.000 1.413 Approx polarizability: 4.899 0.008 2.801 0.000 0.000 0.996 Full mass-weighted force constant matrix: Low frequencies --- -61.0734 -0.0019 0.0008 0.0017 86.8961 139.5450 Low frequencies --- 1738.6658 3981.4006 4139.0924 Diagonal vibrational polarizability: 0.0848974 1.0980671 0.0000000 Diagonal vibrational hyperpolarizability: -0.0094467 -10.7727367 0.0000000 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 A' A' A' Frequencies -- 1738.6530 3981.4006 4139.0924 Red. masses -- 1.0915 1.0372 1.0885 Frc consts -- 1.9441 9.6870 10.9875 IR Inten -- 122.7878 3.0925 53.8629 Raman Activ -- 10.6625 90.2251 40.3778 Depolar (P) -- 0.3961 0.2183 0.7442 Depolar (U) -- 0.5674 0.3584 0.8533 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 0.00 2 1 -0.38 -0.59 0.00 0.58 -0.33 0.00 -0.62 0.42 0.00 3 1 0.38 -0.59 0.00 -0.65 -0.37 0.00 -0.54 -0.38 0.00 ------------------- - 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 -- 1.82711 4.44030 6.26740 X 1.00000 -0.00253 0.00000 Y 0.00253 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.40488 19.50632 13.81973 Rotational constants (GHZ): 987.75862 406.44616 287.95676 Zero-point vibrational energy 58970.8 (Joules/Mol) 14.09436 (Kcal/Mol) Vibrational temperatures: 2501.53 5728.34 5955.22 (Kelvin) Zero-point correction= 0.022461 (Hartree/Particle) Thermal correction to Energy= 0.025295 Thermal correction to Enthalpy= 0.026239 Thermal correction to Gibbs Free Energy= 0.004232 Sum of electronic and zero-point Energies= -75.962897 Sum of electronic and thermal Energies= -75.960063 Sum of electronic and thermal Enthalpies= -75.959118 Sum of electronic and thermal Free Energies= -75.981126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.873 5.993 46.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.707 Vibrational 14.095 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.113136D-01 -1.946400 -4.481752 Total V=0 0.242562D+09 8.384823 19.306768 Vib (Bot) 0.466525D-10 -10.331125 -23.788294 Vib (V=0) 0.100023D+01 0.000099 0.000227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.807195D+02 1.906978 4.390980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000066758 -0.001234896 -0.000585963 2 1 -0.000000793 0.000211675 -0.000127065 3 1 -0.000065965 0.001023222 0.000713028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234896 RMS 0.000623028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000067( 1) -0.001235( 4) -0.000586( 7) 2 H -0.000001( 2) 0.000212( 5) -0.000127( 8) 3 H -0.000066( 3) 0.001023( 6) 0.000713( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001234896 RMS 0.000623028 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 0.00236 Y1 -0.02596 0.82138 Z1 -0.02033 -0.00377 0.43742 X2 -0.00005 0.00000 0.00372 0.00004 Y2 0.00351 -0.41293 0.20603 -0.00274 0.44396 Z2 0.00133 0.28108 -0.21958 -0.00186 -0.24351 X3 -0.00231 0.02597 0.01661 0.00001 -0.00077 Y3 0.02245 -0.40845 -0.20225 0.00275 -0.03103 Z3 0.01900 -0.27730 -0.21784 -0.00186 0.03748 Z2 X3 Y3 Z3 Z2 0.20533 X3 0.00053 0.00230 Y3 -0.03757 -0.02520 0.43948 Z3 0.01425 -0.01714 0.23982 0.20359 Eigenvalues --- 0.17935 0.80482 1.13016 Angle between quadratic step and forces= 27.37 degrees. Linear search not attempted -- first point. TrRot= 0.000033 -0.000299 -0.000228 0.000003 0.000028 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00007 0.00000 0.00003 0.00007 0.00007 Y1 0.00000 -0.00123 0.00000 -0.00049 -0.00079 -0.00079 Z1 0.20184 -0.00059 0.00000 -0.00038 -0.00060 0.20123 X2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Y2 1.48347 0.00021 0.00000 0.00022 -0.00008 1.48339 Z2 -0.80735 -0.00013 0.00000 0.00006 -0.00017 -0.80752 X3 0.09449 -0.00007 0.00000 -0.00008 -0.00006 0.09442 Y3 -1.48347 0.00102 0.00000 0.00117 0.00087 -1.48260 Z3 -0.80735 0.00071 0.00000 0.00100 0.00077 -0.80658 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.391093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 3, coord 1||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0 .427232|H,0.05,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A '|HF=-75.9853578|RMSD=8.508e-009|RMSF=6.230e-004|ZeroPoint=0.0224608|T hermal=0.0252951|Dipole=0.0459985,0.0006388,-0.9830351|DipoleDeriv=-0. 9724952,-0.0135291,-0.0247346,-0.0134854,-0.5495204,-0.000757,-0.02476 43,0.0001771,-0.4451993,0.486822,0.0000187,0.0092843,0.0022077,0.27451 73,0.0975648,0.0077952,0.1443248,0.2225574,0.4856732,0.0135104,0.01545 03,0.0112777,0.2750032,-0.0968078,0.0169692,-0.1445019,0.2226419|Polar =1.4234854,-0.1666112,6.6393706,-0.1139039,0.0035243,3.8436193|PolarDe riv=-0.2004977,0.0165132,-0.2732773,2.4152483,-0.0745805,-0.0645042,0. 0081597,-0.2221903,-0.0023693,-0.0744656,4.7511387,-0.001685,-0.544627 2,-0.203777,5.8440029,-0.2034089,0.00307,6.1963349,-0.0011588,1.757421 8,0.0741771,-1.203573,0.0000584,0.0075843,-0.3505644,-0.0187585,5.4903 781,-0.0154443,-2.3765265,0.7762708,0.2750891,0.0647026,-2.9251831,0.0 202193,2.5568466,-3.0963649,0.2016565,-1.773935,0.1991002,-1.2116753,0 .0745221,0.0569199,0.3424047,0.2409488,-5.4880088,0.0899099,-2.3746122 ,-0.7745857,0.2695381,0.1390744,-2.9188198,0.1831896,-2.5599166,-3.099 97|HyperPolar=0.1580126,-0.0555457,1.0369334,0.0016507,-1.1429617,0.67 05141,-22.1418417,0.4649927,-0.0029761,-12.1354532|PG=CS [SG(H2O1)]|NI mag=0||0.00235914,-0.02596289,0.82138081,-0.02032969,-0.00377405,0.437 42283,-0.00004829,-0.00000386,0.00372380,0.00004029,0.00350951,-0.4129 2682,0.20602729,-0.00274325,0.44395777,0.00133369,0.28107851,-0.219578 92,-0.00186321,-0.24351167,0.20532571,-0.00231085,0.02596675,0.0166058 9,0.00000801,-0.00076626,0.00052953,0.00230285,0.02245338,-0.40845399, -0.20225324,0.00274711,-0.03103095,-0.03756684,-0.02520049,0.43948494, 0.01899601,-0.27730446,-0.21784391,-0.00186059,0.03748438,0.01425321,- 0.01713542,0.23982008,0.20359069||-0.00006676,0.00123490,0.00058596,0. 00000079,-0.00021167,0.00012706,0.00006596,-0.00102322,-0.00071303|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:23 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2136. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 3, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.73502 -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 -0.735017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.908542 1.520034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.759186 -0.463240 0.000000 3 1 0 -0.759186 -0.392160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 991.6113164 433.3251108 301.5503536 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.4665302179 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9832048567 A.U. after 10 cycles Convg = 0.7489D-09 -V/T = 1.9984 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 6.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55088 -1.36643 -0.73595 -0.55457 -0.50063 Alpha virt. eigenvalues -- 0.21128 0.30782 1.09849 1.16628 1.19822 Alpha virt. eigenvalues -- 1.21007 1.39744 1.68207 Condensed to atoms (all electrons): 1 2 3 1 O 8.258991 0.268577 0.270815 2 H 0.268577 0.360139 -0.030798 3 H 0.270815 -0.030798 0.363683 Mulliken atomic charges: 1 1 O -0.798383 2 H 0.402083 3 H 0.396300 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 -0.662097 2 H 0.328086 3 H 0.334012 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): = 18.7074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= -2.5241 Z= 0.0000 Tot= 2.5246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0284 YY= -6.2421 ZZ= -7.1461 XY= -0.1229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7771 YY= -0.4366 ZZ= -1.3405 XY= -0.1229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0658 YYY= -1.5369 ZZZ= 0.0000 XYY= 0.0584 XXY= -1.2482 XXZ= 0.0000 XZZ= -0.0342 YZZ= -0.4472 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2409 YYYY= -5.9370 ZZZZ= -5.1159 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6370 XXZZ= -1.9677 YYZZ= -1.8771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0262 N-N= 9.466530217942D+00 E-N=-1.995907104150D+02 KE= 7.610816609091D+01 Symmetry A' KE= 7.155201016609D+01 Symmetry A" KE= 4.556155924818D+00 Exact polarizability: 6.122 -0.329 3.793 0.000 0.000 1.447 Approx polarizability: 4.528 -0.241 2.760 0.000 0.000 1.018 Full mass-weighted force constant matrix: Low frequencies --- -924.7486 -690.9572 -0.0011 0.0008 0.0014 150.6411 Low frequencies --- 1698.1130 4061.0044 4697.1210 Diagonal vibrational polarizability: 0.0727400 1.1711306 0.0000000 Diagonal vibrational hyperpolarizability: 0.2373241 -11.1284328 0.0000000 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 A' A' A' Frequencies -- 1681.2024 4060.9895 4697.1125 Red. masses -- 1.0898 1.0557 1.0689 Frc consts -- 1.8148 10.2580 13.8951 IR Inten -- 122.6898 19.3102 36.2383 Raman Activ -- 10.0059 67.7159 49.6501 Depolar (P) -- 0.3998 0.3086 0.4000 Depolar (U) -- 0.5712 0.4716 0.5715 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 -0.04 0.04 0.00 0.06 0.03 0.00 2 1 -0.39 -0.57 0.00 0.82 -0.55 0.00 -0.07 0.08 0.00 3 1 0.39 -0.61 0.00 -0.14 -0.03 0.00 -0.84 -0.52 0.00 ------------------- - 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 -- 1.82001 4.16487 5.98488 X 0.99654 0.08311 0.00000 Y -0.08311 0.99654 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.58978 20.79630 14.47212 Rotational constants (GHZ): 991.61132 433.32511 301.55035 Zero-point vibrational energy 62440.9 (Joules/Mol) 14.92373 (Kcal/Mol) Vibrational temperatures: 2418.87 5842.85 6758.09 (Kelvin) Zero-point correction= 0.023782 (Hartree/Particle) Thermal correction to Energy= 0.026617 Thermal correction to Enthalpy= 0.027562 Thermal correction to Gibbs Free Energy= 0.005607 Sum of electronic and zero-point Energies= -75.959422 Sum of electronic and thermal Energies= -75.956588 Sum of electronic and thermal Enthalpies= -75.955643 Sum of electronic and thermal Free Energies= -75.977598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.703 6.001 46.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.593 Vibrational 14.925 0.039 0.005 Q Log10(Q) Ln(Q) Total Bot 0.263589D-02 -2.579073 -5.938536 Total V=0 0.229133D+09 8.360088 19.249813 Vib (Bot) 0.115072D-10 -10.939031 -25.188049 Vib (V=0) 0.100030D+01 0.000130 0.000300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.762450D+02 1.882211 4.333951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.043771919 0.024491767 2 1 0.000000000 0.003351490 0.003535506 3 1 0.000000000 -0.047123408 -0.028027274 ------------------------------------------------------------------- Cartesian Forces: Max 0.047123408 RMS 0.024823160 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.043772( 4) 0.024492( 7) 2 H 0.000000( 2) 0.003351( 5) 0.003536( 8) 3 H 0.000000( 3) -0.047123( 6) -0.028027( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.047123408 RMS 0.024823160 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 -0.02427 Y1 0.00000 0.92870 Z1 0.00000 0.11384 0.50177 X2 -0.00350 0.00000 0.00000 0.00053 Y2 0.00000 -0.41292 0.19968 0.00000 0.44914 Z2 0.00000 0.27976 -0.21787 0.00000 -0.24040 X3 0.02777 0.00000 0.00000 0.00298 0.00000 Y3 0.00000 -0.51578 -0.31353 0.00000 -0.03622 Z3 0.00000 -0.39360 -0.28390 0.00000 0.04072 Z2 X3 Y3 Z3 Z2 0.20248 X3 0.00000 -0.03075 Y3 -0.03936 0.00000 0.55199 Z3 0.01540 0.00000 0.35289 0.26850 Eigenvalues --- 0.16700 0.88752 1.36698 Angle between quadratic step and forces= 44.06 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.008283 -0.001922 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 0.04377 0.00000 0.01359 0.02187 0.02187 Z1 0.20184 0.02449 0.00000 -0.00315 -0.00507 0.19676 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.00335 0.00000 0.02691 0.03519 1.51866 Z2 -0.80735 0.00354 0.00000 0.01782 0.01590 -0.79146 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.38898 -0.04712 0.00000 -0.06535 -0.05707 -1.44605 Z3 -0.80735 -0.02803 0.00000 -0.00890 -0.01082 -0.81817 Item Value Threshold Converged? Maximum Force 0.047123 0.000450 NO RMS Force 0.024823 0.000300 NO Maximum Displacement 0.057066 0.001800 NO RMS Displacement 0.024425 0.001200 NO Predicted change in Energy=-1.999904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 3, coord 2||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0 .427232|H,0.,-0.735017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9832049|RMSD=7.489e-010|RMSF=2.482e-002|ZeroPoint=0.0237825|The rmal=0.0266173|Dipole=0.,0.0262959,-0.99291|DipoleDeriv=-0.9838688,0., 0.,0.,-0.5559212,-0.000801,0.,-0.0294265,-0.4465012,0.4849072,0.,0.,0. ,0.2745694,0.0971394,0.,0.1645819,0.2247801,0.4989616,0.,0.,0.,0.28135 18,-0.0963384,0.,-0.1351554,0.2217211|Polar=1.4474095,0.,6.1479161,0., -0.2188016,3.7673413|PolarDeriv=0.,-0.2168092,0.,2.2988073,0.,0.,-0.00 75911,0.,-0.6319707,0.,4.6331701,-0.0105148,-0.5680436,0.,5.541519,0., -0.2941366,6.1069471,0.,1.7412502,0.,-1.1877677,0.,0.,-0.3468601,0.,5. 3601197,0.,-2.3759102,0.7907723,0.2720121,0.,-2.7493061,0.,2.5987836,- 3.1090718,0.,-1.5244409,0.,-1.1110396,0.,0.,0.3544512,0.,-4.728149,0., -2.2572599,-0.7802576,0.2960314,0.,-2.7922129,0.,-2.3046471,-2.9978753 |HyperPolar=0.,-0.1745554,0.,2.8154973,-1.2032452,0.,-20.2526654,0.,0. 5586066,-11.8871059|PG=CS [SG(H2O1)]|NImag=0||-0.02426875,0.,0.9286951 5,0.,0.11384445,0.50177191,-0.00350331,0.,0.,0.00052727,0.,-0.41292011 ,0.19968299,0.,0.44913516,0.,0.27975903,-0.21787440,0.,-0.24039945,0.2 0247598,0.02777207,0.,0.,0.00297605,0.,0.,-0.03074811,0.,-0.51577504,- 0.31352744,0.,-0.03621505,-0.03935958,0.,0.55199009,0.,-0.39360348,-0. 28389751,0.,0.04071646,0.01539842,0.,0.35288702,0.26849909||0.,-0.0437 7192,-0.02449177,0.,-0.00335149,-0.00353551,0.,0.04712341,0.02802727|| |@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:26 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 4048. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 forward, at om 3, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.78502 -0.37723 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 -0.377232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.922251 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.101808 0.000000 2 1 0 0.785017 -0.432232 0.000000 3 1 0 -0.785017 -0.382232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1091.3030245 406.2021484 296.0187658 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.3860110827 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9844264263 A.U. after 9 cycles Convg = 0.5246D-08 -V/T = 1.9989 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54884 -1.35735 -0.73884 -0.54538 -0.49797 Alpha virt. eigenvalues -- 0.21060 0.30649 1.12643 1.16456 1.16802 Alpha virt. eigenvalues -- 1.20379 1.39686 1.67161 Condensed to atoms (all electrons): 1 2 3 1 O 8.277720 0.267566 0.269537 2 H 0.267566 0.350531 -0.027547 3 H 0.269537 -0.027547 0.352637 Mulliken atomic charges: 1 1 O -0.814823 2 H 0.409450 3 H 0.405373 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 -0.686219 2 H 0.341326 3 H 0.344893 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): = 18.7710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0326 Y= -2.4443 Z= 0.0000 Tot= 2.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8177 YY= -6.3465 ZZ= -7.1661 XY= -0.0927 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9591 YY= -0.5697 ZZ= -1.3894 XY= -0.0927 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0409 YYY= -1.4491 ZZZ= 0.0000 XYY= 0.0422 XXY= -1.2780 XXZ= 0.0000 XZZ= -0.0227 YZZ= -0.4272 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1209 YYYY= -5.9062 ZZZZ= -5.1389 XXXY= -0.0088 XXXZ= 0.0000 YYYX= 0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6577 XXZZ= -1.9951 YYZZ= -1.8694 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0178 N-N= 9.386011082748D+00 E-N=-1.994330718825D+02 KE= 7.606895652954D+01 Symmetry A' KE= 7.152030467022D+01 Symmetry A" KE= 4.548651859314D+00 Exact polarizability: 6.359 -0.225 3.569 0.000 0.000 1.440 Approx polarizability: 4.735 -0.166 2.572 0.000 0.000 1.013 Full mass-weighted force constant matrix: Low frequencies --- -741.4416 -502.1229 0.0015 0.0020 0.0023 124.3223 Low frequencies --- 1655.6190 4049.5540 4492.2150 Diagonal vibrational polarizability: 0.1026220 1.3745379 0.0000000 Diagonal vibrational hyperpolarizability: 0.2118938 -11.8648209 0.0000000 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 A' A' A' Frequencies -- 1648.0161 4049.5479 4492.1994 Red. masses -- 1.0929 1.0511 1.0747 Frc consts -- 1.7488 10.1555 12.7783 IR Inten -- 138.2286 22.0087 53.5384 Raman Activ -- 9.3523 71.6329 46.5104 Depolar (P) -- 0.3863 0.2853 0.4432 Depolar (U) -- 0.5573 0.4440 0.6142 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 -0.04 0.04 0.00 0.06 0.02 0.00 2 1 -0.38 -0.58 0.00 0.83 -0.51 0.00 -0.15 0.13 0.00 3 1 0.37 -0.61 0.00 -0.21 -0.08 0.00 -0.84 -0.50 0.00 ------------------- - 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 -- 1.65375 4.44296 6.09671 X 0.99871 0.05071 0.00000 Y -0.05071 0.99871 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 52.37422 19.49461 14.20664 Rotational constants (GHZ): 1091.30302 406.20215 296.01877 Zero-point vibrational energy 60948.3 (Joules/Mol) 14.56700 (Kcal/Mol) Vibrational temperatures: 2371.12 5826.39 6463.27 (Kelvin) Zero-point correction= 0.023214 (Hartree/Particle) Thermal correction to Energy= 0.026049 Thermal correction to Enthalpy= 0.026993 Thermal correction to Gibbs Free Energy= 0.005045 Sum of electronic and zero-point Energies= -75.961212 Sum of electronic and thermal Energies= -75.958377 Sum of electronic and thermal Enthalpies= -75.957433 Sum of electronic and thermal Free Energies= -75.979382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.346 6.006 46.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.581 Vibrational 14.569 0.044 0.006 Q Log10(Q) Ln(Q) Total Bot 0.478292D-02 -2.320307 -5.342704 Total V=0 0.227701D+09 8.357364 19.243542 Vib (Bot) 0.210127D-10 -10.677519 -24.585895 Vib (V=0) 0.100035D+01 0.000153 0.000352 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.757644D+02 1.879465 4.327629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.029159330 0.021128427 2 1 0.000000000 -0.003501646 -0.001462904 3 1 0.000000000 -0.025657684 -0.019665523 ------------------------------------------------------------------- Cartesian Forces: Max 0.029159330 RMS 0.016179988 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.029159( 4) 0.021128( 7) 2 H 0.000000( 2) -0.003502( 5) -0.001463( 8) 3 H 0.000000( 3) -0.025658( 6) -0.019666( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.029159330 RMS 0.016179988 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 -0.02293 Y1 0.00000 0.93509 Z1 0.00000 0.05511 0.44145 X2 0.00164 0.00000 0.00000 0.00036 Y2 0.00000 -0.41439 0.20446 0.00000 0.44219 Z2 0.00000 0.28105 -0.22008 0.00000 -0.24456 X3 0.02129 0.00000 0.00000 -0.00200 0.00000 Y3 0.00000 -0.52070 -0.25957 0.00000 -0.02780 Z3 0.00000 -0.33616 -0.22138 0.00000 0.04010 Z2 X3 Y3 Z3 Z2 0.20565 X3 0.00000 -0.01929 Y3 -0.03649 0.00000 0.54850 Z3 0.01442 0.00000 0.29606 0.20696 Eigenvalues --- 0.16381 0.85019 1.29741 Angle between quadratic step and forces= 43.92 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.005829 0.012110 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 0.02916 0.00000 0.00956 0.01539 0.01539 Z1 0.20184 0.02113 0.00000 0.01987 0.03198 0.23382 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 -0.00350 0.00000 -0.01639 -0.01056 1.47290 Z2 -0.80735 -0.00146 0.00000 -0.01924 -0.00713 -0.81448 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.02566 0.00000 -0.01066 -0.00483 -1.48829 Z3 -0.71287 -0.01967 0.00000 -0.03696 -0.02485 -0.73772 Item Value Threshold Converged? Maximum Force 0.029159 0.000450 NO RMS Force 0.016180 0.000300 NO Maximum Displacement 0.031978 0.001800 NO RMS Displacement 0.015139 0.001200 NO Predicted change in Energy=-8.922275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc forward, atom 3, coord 3||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0 .427232|H,0.,-0.785017,-0.377232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9844264|RMSD=5.246e-009|RMSF=1.618e-002|ZeroPoint=0.023214|Ther mal=0.0260492|Dipole=0.,-0.0128426,-0.9616726|DipoleDeriv=-1.0001407,0 .,0.,0.,-0.5807199,0.0031949,0.,-0.0166112,-0.4777959,0.4957418,0.,0., 0.,0.2956844,0.0943033,0.,0.1439838,0.2325511,0.504399,0.,0.,0.,0.2850 355,-0.0974982,0.,-0.1273726,0.2452448|Polar=1.4400437,0.,6.3590049,0. ,-0.2254019,3.5688293|PolarDeriv=0.,-0.0714702,0.,2.2055364,0.,0.,-0.0 241763,0.,0.0517578,0.,4.4438221,-0.1067761,-0.5526772,0.,5.6208676,0. ,-0.3340107,5.7578512,0.,1.6936624,0.,-1.1787396,0.,0.,-0.3460591,0.,5 .3024761,0.,-2.3293454,0.7827411,0.2799058,0.,-2.8113992,0.,2.5516367, -3.0887148,0.,-1.6221922,0.,-1.0267969,0.,0.,0.3702354,0.,-5.3542339,0 .,-2.1144767,-0.675965,0.2727714,0.,-2.8094683,0.,-2.217626,-2.6691364 |HyperPolar=0.,-0.1552814,0.,-0.0051424,-1.1326382,0.,-20.3716086,0.,1 .2793902,-11.0674089|PG=CS [SG(H2O1)]|NImag=0||-0.02292961,0.,0.935090 49,0.,0.05511235,0.44145451,0.00163670,0.,0.,0.00036187,0.,-0.41439306 ,0.20446032,0.,0.44219143,0.,0.28104959,-0.22007560,0.,-0.24456244,0.2 0565379,0.02129290,0.,0.,-0.00199857,0.,0.,-0.01929433,0.,-0.52069743, -0.25957268,0.,-0.02779837,-0.03648714,0.,0.54849581,0.,-0.33616194,-0 .22137890,0.,0.04010212,0.01442181,0.,0.29605982,0.20695709||0.,-0.029 15933,-0.02112843,0.,0.00350165,0.00146290,0.,0.02565768,0.01966552||| @ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:29 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2588. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 1, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 -0.05 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 -0.050000 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 0.950763 0.000000 3 H 0.950763 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 0.107275 2 1 0 0.000000 0.785017 -0.429100 3 1 0 0.000000 -0.785017 -0.429100 --------------------------------------------------------------------- Rotational constants (GHZ): 981.3174667 406.8590064 287.6131798 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 9.2423534869 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 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (B2) (B1) Virtual (?A) (?A) (?A) (?A) (B1) (?A) (?A) (?A) 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. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -75.9853557232 A.U. after 9 cycles Convg = 0.9920D-08 -V/T = 1.9997 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= 3.71D-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= 8.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.98 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 -- -20.55389 -1.35218 -0.72533 -0.54851 -0.49834 Alpha virt. eigenvalues -- 0.20667 0.30260 1.10331 1.16121 1.16708 Alpha virt. eigenvalues -- 1.20492 1.38835 1.67660 Condensed to atoms (all electrons): 1 2 3 1 O 8.283658 0.263575 0.263575 2 H 0.263575 0.358987 -0.027966 3 H 0.263575 -0.027966 0.358987 Mulliken atomic charges: 1 1 O -0.810808 2 H 0.405404 3 H 0.405404 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 -0.653806 2 H 0.326903 3 H 0.326903 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): = 18.9819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5055 Tot= 2.5055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1970 YY= -3.9057 ZZ= -6.2977 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3969 YY= 1.8945 ZZ= -0.4976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4845 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4284 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3195 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1709 YYYY= -5.3248 ZZZZ= -6.0331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0309 XXZZ= -1.9015 YYZZ= -1.6666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.242353486914D+00 E-N=-1.991093448876D+02 KE= 7.601043971260D+01 Symmetry A1 KE= 6.795592533803D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.555909823171D+00 Symmetry B2 KE= 3.498604551393D+00 Exact polarizability: 1.412 0.000 6.656 0.000 0.000 3.868 Approx polarizability: 0.995 0.000 4.904 0.000 0.000 2.817 Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0018 0.0020 113.3906 128.3996 158.8891 Low frequencies --- 1743.0911 3973.5548 4128.3541 Diagonal vibrational polarizability: 0.0000000 0.0835376 1.0838706 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -10.7194199 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 -- 1743.0911 3973.5548 4128.3539 Red. masses -- 1.0914 1.0371 1.0885 Frc consts -- 1.9538 9.6482 10.9305 IR Inten -- 121.8225 2.8589 52.9057 Raman Activ -- 10.7471 90.6858 40.5742 Depolar (P) -- 0.3965 0.2172 0.7500 Depolar (U) -- 0.5679 0.3568 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 -- 1.83910 4.43579 6.27489 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) 47.09576 19.52613 13.80324 Rotational constants (GHZ): 981.31747 406.85901 287.61318 Zero-point vibrational energy 58886.2 (Joules/Mol) 14.07413 (Kcal/Mol) Vibrational temperatures: 2507.92 5717.05 5939.77 (Kelvin) Zero-point correction= 0.022429 (Hartree/Particle) Thermal correction to Energy= 0.025263 Thermal correction to Enthalpy= 0.026207 Thermal correction to Gibbs Free Energy= 0.004851 Sum of electronic and zero-point Energies= -75.962927 Sum of electronic and thermal Energies= -75.960093 Sum of electronic and thermal Enthalpies= -75.959149 Sum of electronic and thermal Free Energies= -75.980505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.853 5.993 44.948 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.336 Vibrational 14.075 0.031 0.004 Q Log10(Q) Ln(Q) Total Bot 0.587287D-02 -2.231149 -5.137411 Total V=0 0.121689D+09 8.085250 18.616977 Vib (Bot) 0.482722D-10 -10.316303 -23.754166 Vib (V=0) 0.100022D+01 0.000097 0.000222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.404956D+02 1.607408 3.701193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000161592 0.000000000 -0.001725927 2 1 -0.000080796 -0.000727460 0.000862963 3 1 -0.000080796 0.000727459 0.000862963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725927 RMS 0.000786398 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000162( 1) 0.000000( 4) -0.001726( 7) 2 H -0.000081( 2) -0.000727( 5) 0.000863( 8) 3 H -0.000081( 3) 0.000727( 6) 0.000863( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001725927 RMS 0.000786398 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 0.00551 Y1 0.00000 0.81684 Z1 -0.04055 0.00000 0.43484 X2 -0.00275 -0.02596 0.02028 0.00245 Y2 -0.01896 -0.40842 0.20246 0.02246 0.43977 Z2 0.02028 0.27726 -0.21742 -0.01897 -0.23986 X3 -0.00275 0.02596 0.02028 0.00030 -0.00350 Y3 0.01896 -0.40842 -0.20246 0.00350 -0.03135 Z3 0.02028 -0.27726 -0.21742 -0.00131 0.03740 Z2 X3 Y3 Z3 Z2 0.20326 X3 -0.00131 0.00245 Y3 -0.03740 -0.02246 0.43977 Z3 0.01415 -0.01897 0.23986 0.20326 Eigenvalues --- 0.18007 0.80236 1.12352 Angle between quadratic step and forces= 41.67 degrees. Linear search not attempted -- first point. TrRot= 0.000099 0.000000 -0.001056 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.09449 0.00016 0.00000 0.00016 0.00026 -0.09423 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.20184 -0.00173 0.00000 -0.00173 -0.00279 0.19905 X2 0.00000 -0.00008 0.00000 -0.00023 -0.00013 -0.00013 Y2 1.48347 -0.00073 0.00000 0.00027 0.00027 1.48374 Z2 -0.80735 0.00086 0.00000 0.00245 0.00139 -0.80596 X3 0.00000 -0.00008 0.00000 -0.00023 -0.00013 -0.00013 Y3 -1.48347 0.00073 0.00000 -0.00027 -0.00027 -1.48374 Z3 -0.80735 0.00086 0.00000 0.00245 0.00139 -0.80596 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-3.445859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 1, coord 1||0,1|O,-0.05,0.,0.106808|H,0.,0.785017,-0 .427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A1| HF=-75.9853557|RMSD=9.920e-009|RMSF=7.864e-004|ZeroPoint=0.0224286|The rmal=0.0252629|Dipole=0.0918874,0.,-0.9814309|DipoleDeriv=-0.9678831,0 .,-0.0492511,0.,-0.5470825,0.,-0.0492511,0.,-0.446453,0.4839415,-0.013 5479,0.0246256,-0.0090815,0.2735412,0.0969973,0.0246256,0.1447019,0.22 32265,0.4839415,0.0135479,0.0246256,0.0090815,0.2735412,-0.0969973,0.0 246256,-0.1447019,0.2232265|Polar=1.4328837,0.,6.6558056,-0.2280238,0. ,3.847011|PolarDeriv=-0.4016139,0.,-0.5469633,2.4301353,0.,-0.1279623, 0.,-0.4453783,0.,0.,4.7569968,0.,-0.5370413,0.,5.8420055,-0.405767,0., 6.1933388,0.200807,1.7745603,0.2734816,-1.2150677,-0.0746384,0.0639811 ,-0.3411444,0.2226892,5.4980698,-0.1051217,-2.3784984,0.7717969,0.2685 207,-0.0746384,-2.9210028,0.2028835,2.5647703,-3.0966694,0.200807,-1.7 745603,0.2734816,-1.2150677,0.0746384,0.0639811,0.3411444,0.2226892,-5 .4980698,0.1051217,-2.3784984,-0.7717969,0.2685207,0.0746384,-2.921002 8,0.2028835,-2.5647703,-3.0966694|HyperPolar=0.3155755,0.,2.0770467,0. 0000001,-1.1750893,0.,-22.1845204,0.9287707,0.0000001,-12.1155238|PG=C 02V [C2(O1),SGV(H2)]|NImag=0||0.00550693,0.,0.81684367,-0.04055203,0., 0.43483829,-0.00275347,-0.02595910,0.02027601,0.00244863,-0.01895589,- 0.40842184,0.20246410,0.02245750,0.43977028,0.02027601,0.27726398,-0.2 1741914,-0.01896788,-0.23986404,0.20326486,-0.00275347,0.02595910,0.02 027601,0.00030484,-0.00350160,-0.00130813,0.00244863,0.01895589,-0.408 42184,-0.20246410,0.00350160,-0.03134844,-0.03739994,-0.02245750,0.439 77028,0.02027601,-0.27726398,-0.21741914,-0.00130813,0.03739994,0.0141 5429,-0.01896788,0.23986404,0.20326486||-0.00016159,0.,0.00172593,0.00 008080,0.00072746,-0.00086296,0.00008080,-0.00072746,-0.00086296|||@ 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 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:32 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 912. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 1, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. -0.05 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 -0.050000 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 0.991187 0.000000 3 H 0.908542 1.570034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.107275 0.000000 2 1 0 0.781599 -0.502278 0.000000 3 1 0 -0.781599 -0.355923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 995.9491622 404.3958129 287.6131798 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2676782605 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9816617488 A.U. after 10 cycles Convg = 0.1407D-08 -V/T = 1.9994 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= 804334. 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. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 7.03D-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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 9.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55349 -1.35446 -0.72620 -0.54816 -0.49850 Alpha virt. eigenvalues -- 0.20536 0.30326 1.08576 1.16709 1.17799 Alpha virt. eigenvalues -- 1.20816 1.39495 1.67720 Condensed to atoms (all electrons): 1 2 3 1 O 8.278850 0.261988 0.266524 2 H 0.261988 0.358131 -0.028136 3 H 0.266524 -0.028136 0.362265 Mulliken atomic charges: 1 1 O -0.807363 2 H 0.408016 3 H 0.399347 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 -0.654600 2 H 0.321251 3 H 0.333350 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): = 18.9734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1019 Y= -2.5017 Z= 0.0000 Tot= 2.5037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9228 YY= -6.2721 ZZ= -7.1940 XY= -0.2620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8735 YY= -0.4758 ZZ= -1.3977 XY= -0.2620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1346 YYY= -1.5001 ZZZ= 0.0000 XYY= 0.1293 XXY= -1.3093 XXZ= 0.0000 XZZ= -0.0697 YZZ= -0.4237 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3220 YYYY= -6.0444 ZZZZ= -5.1691 XXXY= -0.0085 XXXZ= 0.0000 YYYX= 0.0143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6546 XXZZ= -2.0246 YYZZ= -1.9080 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0562 N-N= 9.267678260512D+00 E-N=-1.991617893691D+02 KE= 7.602472550082D+01 Symmetry A' KE= 7.146759531368D+01 Symmetry A" KE= 4.557130187143D+00 Exact polarizability: 6.583 -0.706 3.950 0.000 0.000 1.415 Approx polarizability: 4.857 -0.516 2.873 0.000 0.000 0.997 Full mass-weighted force constant matrix: Low frequencies --- -937.1899 -497.1799 -0.0018 -0.0009 -0.0007 781.2593 Low frequencies --- 1731.6458 3507.6779 4695.3666 Diagonal vibrational polarizability: 0.0946558 1.1567515 0.0000000 Diagonal vibrational hyperpolarizability: 0.5776734 -11.7096655 0.0000000 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 A' A' A' Frequencies -- 1679.2115 3507.6638 4695.3666 Red. masses -- 1.0925 1.0561 1.0674 Frc consts -- 1.8150 7.6557 13.8650 IR Inten -- 121.8862 18.9692 38.2230 Raman Activ -- 11.3084 77.9719 52.9784 Depolar (P) -- 0.3865 0.3270 0.3693 Depolar (U) -- 0.5576 0.4929 0.5395 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 -0.05 0.03 0.00 0.06 0.03 0.00 2 1 -0.37 -0.56 0.00 0.82 -0.56 0.00 -0.03 0.05 0.00 3 1 0.37 -0.63 0.00 -0.10 0.02 0.00 -0.87 -0.49 0.00 ------------------- - 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 -- 1.81208 4.46281 6.27489 X 0.98756 0.15727 0.00000 Y -0.15727 0.98756 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.79797 19.40792 13.80324 Rotational constants (GHZ): 995.94916 404.39581 287.61318 Zero-point vibrational energy 59108.9 (Joules/Mol) 14.12737 (Kcal/Mol) Vibrational temperatures: 2416.01 5046.74 6755.58 (Kelvin) Zero-point correction= 0.022513 (Hartree/Particle) Thermal correction to Energy= 0.025348 Thermal correction to Enthalpy= 0.026292 Thermal correction to Gibbs Free Energy= 0.004285 Sum of electronic and zero-point Energies= -75.959148 Sum of electronic and thermal Energies= -75.956313 Sum of electronic and thermal Enthalpies= -75.955369 Sum of electronic and thermal Free Energies= -75.977377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.906 6.001 46.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.705 Vibrational 14.129 0.040 0.005 Q Log10(Q) Ln(Q) Total Bot 0.106904D-01 -1.971005 -4.538407 Total V=0 0.242337D+09 8.384420 19.305841 Vib (Bot) 0.441272D-10 -10.355294 -23.843945 Vib (V=0) 0.100030D+01 0.000131 0.000303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.806385D+02 1.906542 4.389976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.078475378 0.009584339 2 1 0.000000000 -0.034536614 0.022206104 3 1 0.000000000 -0.043938764 -0.031790443 ------------------------------------------------------------------- Cartesian Forces: Max 0.078475378 RMS 0.034764894 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.078475( 4) 0.009584( 7) 2 H 0.000000( 2) -0.034537( 5) 0.022206( 8) 3 H 0.000000( 3) -0.043939( 6) -0.031790( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.078475378 RMS 0.034764894 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 -0.00950 Y1 0.00000 0.83954 Z1 0.00000 0.19962 0.45989 X2 -0.02200 0.00000 0.00000 0.02194 Y2 0.00000 -0.32403 0.11996 0.00000 0.35528 Z2 0.00000 0.19534 -0.17385 0.00000 -0.15889 X3 0.03150 0.00000 0.00000 0.00006 0.00000 Y3 0.00000 -0.51550 -0.31957 0.00000 -0.03125 Z3 0.00000 -0.39496 -0.28604 0.00000 0.03893 Z2 X3 Y3 Z3 Z2 0.15947 X3 0.00000 -0.03156 Y3 -0.03645 0.00000 0.54675 Z3 0.01438 0.00000 0.35603 0.27166 Eigenvalues --- 0.16865 0.67133 1.34130 Angle between quadratic step and forces= 32.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.019374 -0.003945 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 -0.09449 0.07848 0.00000 0.03179 0.05116 -0.04332 Z1 0.20184 0.00958 0.00000 -0.00647 -0.01042 0.19142 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 -0.03454 0.00000 -0.04938 -0.03000 1.45347 Z2 -0.80735 0.02221 0.00000 0.03915 0.03521 -0.77214 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.04394 0.00000 -0.04053 -0.02116 -1.50463 Z3 -0.80735 -0.03179 0.00000 -0.02085 -0.02479 -0.83214 Item Value Threshold Converged? Maximum Force 0.078475 0.000450 NO RMS Force 0.034765 0.000300 NO Maximum Displacement 0.051162 0.001800 NO RMS Displacement 0.025665 0.001200 NO Predicted change in Energy=-3.725474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 1, coord 2||0,1|O,0.,-0.05,0.106808|H,0.,0.785017,-0 .427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9816617|RMSD=1.407e-009|RMSF=3.476e-002|ZeroPoint=0.0225134|The rmal=0.0253483|Dipole=0.,0.0518293,-0.9836788|DipoleDeriv=-0.9747217,0 .,0.,0.,-0.5457903,-0.001817,0.,-0.0605492,-0.4432889,0.4737884,0.,0., 0.,0.2655852,0.0983347,0.,0.1742454,0.2243782,0.5009333,0.,0.,0.,0.280 2051,-0.0965177,0.,-0.1136962,0.2189107|Polar=1.4150603,0.,6.6908178,0 .,-0.4491115,3.8419989|PolarDeriv=0.,-0.445022,0.,2.4048398,0.,0.,-0.0 225451,0.,-1.2891109,0.,4.7599298,-0.0224039,-0.5536666,0.,5.8645339,0 .,-0.5984971,6.1974488,0.,1.9865235,0.,-1.2772065,0.,0.,-0.3366997,0., 6.1396486,0.,-2.4996989,0.7895164,0.2515324,0.,-2.8812432,0.,2.8594467 ,-3.2117227,0.,-1.5415015,0.,-1.1276332,0.,0.,0.3592448,0.,-4.8505377, 0.,-2.2602309,-0.7671125,0.3021342,0.,-2.9832907,0.,-2.2609496,-2.9857 26|HyperPolar=0.,-0.3511525,0.,6.1243878,-1.11191,0.,-22.2139391,0.,1. 116504,-12.1102763|PG=CS [SG(H2O1)]|NImag=0||-0.00949707,0.,0.83953503 ,0.,0.19961503,0.45989045,-0.02200390,0.,0.,0.02194171,0.,-0.32403129, 0.11995890,0.,0.35527938,0.,0.19534396,-0.17385119,0.,-0.15889244,0.15 947493,0.03150097,0.,0.,0.00006219,0.,0.,-0.03156316,0.,-0.51550374,-0 .31957393,0.,-0.03124808,-0.03645152,0.,0.54675182,0.,-0.39495899,-0.2 8603927,0.,0.03893354,0.01437626,0.,0.35602545,0.27166301||0.,-0.07847 538,-0.00958434,0.,0.03453661,-0.02220610,0.,0.04393876,0.03179044|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:35 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2932. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 1, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.05681 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 0.056808 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 0.922251 0.000000 3 H 0.922251 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 0.096808 2 1 0 0.000000 0.785017 -0.387232 3 1 0 0.000000 -0.785017 -0.387232 --------------------------------------------------------------------- Rotational constants (GHZ): 1204.9942002 406.8590064 304.1609131 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 9.5176702226 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 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (B2) (B1) Virtual (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) 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. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -75.9833646097 A.U. after 10 cycles Convg = 0.2140D-08 -V/T = 1.9982 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= 6.47D-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= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.62 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) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.54433 -1.36183 -0.75144 -0.54262 -0.49774 Alpha virt. eigenvalues -- 0.21451 0.30961 1.15655 1.15835 1.16879 Alpha virt. eigenvalues -- 1.20394 1.40382 1.66822 Condensed to atoms (all electrons): 1 2 3 1 O 8.272009 0.273164 0.273164 2 H 0.273164 0.344926 -0.027258 3 H 0.273164 -0.027258 0.344926 Mulliken atomic charges: 1 1 O -0.818337 2 H 0.409168 3 H 0.409168 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 -0.717142 2 H 0.358571 3 H 0.358571 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): = 18.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3855 Tot= 2.3855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1383 YY= -3.7399 ZZ= -6.3937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3810 YY= 2.0174 ZZ= -0.6364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4131 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4258 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1101 YYYY= -4.9424 ZZZZ= -5.7928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9638 XXZZ= -1.8403 YYZZ= -1.6536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.517670222609D+00 E-N=-1.997286297248D+02 KE= 7.612247787359D+01 Symmetry A1 KE= 6.801616716003D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.542313335496D+00 Symmetry B2 KE= 3.563997378063D+00 Exact polarizability: 1.466 0.000 6.098 0.000 0.000 3.299 Approx polarizability: 1.030 0.000 4.581 0.000 0.000 2.358 Full mass-weighted force constant matrix: Low frequencies --- -823.8960 -681.2587 -625.0154 -0.0025 -0.0025 -0.0023 Low frequencies --- 1551.3130 4370.6288 4574.2755 Diagonal vibrational polarizability: 0.0000000 0.1162024 1.7512439 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -13.1553796 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 -- 1551.3130 4370.6288 4574.1954 Red. masses -- 1.0942 1.0346 1.0936 Frc consts -- 1.5515 11.6444 13.4809 IR Inten -- 155.9161 5.4876 90.3465 Raman Activ -- 8.0765 76.7665 29.7562 Depolar (P) -- 0.3735 0.2325 0.7500 Depolar (U) -- 0.5438 0.3773 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.08 0.00 2 1 0.00 -0.37 -0.60 0.00 0.62 -0.34 0.00 -0.60 0.37 3 1 0.00 0.37 -0.60 0.00 -0.62 -0.34 0.00 -0.60 -0.37 ------------------- - 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 -- 1.49772 4.43579 5.93351 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) 57.83053 19.52613 14.59740 Rotational constants (GHZ): 1204.99420 406.85901 304.16091 Zero-point vibrational energy 62780.8 (Joules/Mol) 15.00498 (Kcal/Mol) Vibrational temperatures: 2231.99 6288.35 6581.24 (Kelvin) Zero-point correction= 0.023912 (Hartree/Particle) Thermal correction to Energy= 0.026748 Thermal correction to Enthalpy= 0.027693 Thermal correction to Gibbs Free Energy= 0.006457 Sum of electronic and zero-point Energies= -75.959453 Sum of electronic and thermal Energies= -75.956616 Sum of electronic and thermal Enthalpies= -75.955672 Sum of electronic and thermal Free Energies= -75.976908 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.785 6.024 44.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.076 Vibrational 15.007 0.063 0.009 Q Log10(Q) Ln(Q) Total Bot 0.107139D-02 -2.970053 -6.838799 Total V=0 0.106822D+09 8.028662 18.486678 Vib (Bot) 0.100353D-10 -10.998471 -25.324916 Vib (V=0) 0.100056D+01 0.000244 0.000561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.355363D+02 1.550673 3.570556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.042061631 2 1 0.000000000 0.022102221 -0.021030816 3 1 0.000000000 -0.022102221 -0.021030816 ------------------------------------------------------------------- Cartesian Forces: Max 0.042061631 RMS 0.020085339 ------------------------------------------------------------------------ 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) 0.042062( 7) 2 H 0.000000( 2) 0.022102( 5) -0.021031( 8) 3 H 0.000000( 3) -0.022102( 6) -0.021031( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.042061631 RMS 0.020085339 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 -0.04598 Y1 0.00000 1.04433 Z1 0.00000 0.00000 0.44231 X2 0.02299 0.00000 0.00000 -0.01895 Y2 0.00000 -0.52216 0.25877 0.00000 0.54674 Z2 0.00000 0.33614 -0.22116 0.00000 -0.29746 X3 0.02299 0.00000 0.00000 -0.00405 0.00000 Y3 0.00000 -0.52216 -0.25877 0.00000 -0.02458 Z3 0.00000 -0.33614 -0.22116 0.00000 0.03869 Z2 X3 Y3 Z3 Z2 0.20676 X3 0.00000 -0.01895 Y3 -0.03869 0.00000 0.54674 Z3 0.01439 0.00000 0.29746 0.20676 Eigenvalues --- 0.14736 0.93955 1.41240 Angle between quadratic step and forces= 47.32 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.026763 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 0.10735 0.04206 0.00000 0.04391 0.07068 0.17803 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.02210 0.00000 -0.00933 -0.00933 1.47414 Z2 -0.80735 -0.02103 0.00000 -0.06210 -0.03534 -0.84269 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.02210 0.00000 0.00933 0.00933 -1.47414 Z3 -0.80735 -0.02103 0.00000 -0.06210 -0.03534 -0.84269 Item Value Threshold Converged? Maximum Force 0.042062 0.000450 NO RMS Force 0.020085 0.000300 NO Maximum Displacement 0.070676 0.001800 NO RMS Displacement 0.029187 0.001200 NO Predicted change in Energy=-2.023313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 1, coord 3||0,1|O,0.,0.,0.056808|H,0.,0.785017,-0.42 7232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A1|HF= -75.9833646|RMSD=2.140e-009|RMSF=2.009e-002|ZeroPoint=0.023912|Thermal =0.0267485|Dipole=0.,0.,-0.9385416|DipoleDeriv=-1.0260616,0.,0.,0.,-0. 6111591,0.,0.,0.,-0.5142064,0.5130308,0.,0.,0.,0.3055795,0.0948523,0., 0.127914,0.2571032,0.5130308,0.,0.,0.,0.3055795,-0.0948523,0.,-0.12791 4,0.2571032|Polar=1.4662783,0.,6.0981823,0.,0.,3.2985024|PolarDeriv=0. ,0.,0.,2.0030808,0.,0.,0.,0.,0.,0.,4.1448844,0.,-0.5495188,0.,5.414338 ,0.,0.,5.2814786,0.,1.5611751,0.,-1.0015404,0.,0.,-0.3644078,0.,5.1683 856,0.,-2.0724422,0.6771715,0.2747594,0.,-2.707169,0.,2.2214912,-2.640 7393,0.,-1.5611751,0.,-1.0015404,0.,0.,0.3644078,0.,-5.1683856,0.,-2.0 724422,-0.6771715,0.2747594,0.,-2.707169,0.,-2.2214912,-2.6407393|Hype rPolar=0.,0.,0.,0.,-1.1651006,0.,-18.7030632,0.,0.,-9.9275236|PG=C02V [C2(O1),SGV(H2)]|NImag=0||-0.04598392,0.,1.04432908,0.,0.,0.44231040,0 .02299196,0.,0.,-0.01894549,0.,-0.52216454,0.25877182,0.,0.54674203,0. ,0.33614247,-0.22115520,0.,-0.29745715,0.20676049,0.02299196,0.,0.,-0. 00404647,0.,0.,-0.01894549,0.,-0.52216454,-0.25877182,0.,-0.02457749,- 0.03868532,0.,0.54674203,0.,-0.33614247,-0.22115520,0.,0.03868532,0.01 439471,0.,0.29745715,0.20676049||0.,0.,-0.04206163,0.,-0.02210222,0.02 103082,0.,0.02210222,0.02103082|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:38 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 992. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 2, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 -0.05 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 -0.050000 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 0.950763 0.000000 3 H 0.949447 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.785414 -0.428869 0.000000 3 1 0 -0.785414 -0.426531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 987.7586153 406.4461601 287.9567646 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2483527149 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9853577818 A.U. after 9 cycles Convg = 0.5641D-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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 7.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55360 -1.35231 -0.72605 -0.54822 -0.49828 Alpha virt. eigenvalues -- 0.20686 0.30279 1.10501 1.16079 1.16716 Alpha virt. eigenvalues -- 1.20472 1.38877 1.67614 Condensed to atoms (all electrons): 1 2 3 1 O 8.283655 0.263770 0.263842 2 H 0.263770 0.358426 -0.027897 3 H 0.263842 -0.027897 0.358489 Mulliken atomic charges: 1 1 O -0.811267 2 H 0.405701 3 H 0.405566 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 -0.655738 2 H 0.327773 3 H 0.327966 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): = 18.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -2.5014 Z= 0.0000 Tot= 2.5014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8979 YY= -6.3019 ZZ= -7.1957 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9006 YY= -0.5034 ZZ= -1.3972 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= -1.4814 ZZZ= 0.0000 XYY= 0.0021 XXY= -1.3180 XXZ= 0.0000 XZZ= -0.0011 YZZ= -0.4282 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3124 YYYY= -6.0260 ZZZZ= -5.1696 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6665 XXZZ= -2.0295 YYZZ= -1.8997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 9.248352714900D+00 E-N=-1.991232632659D+02 KE= 7.601277114297D+01 Symmetry A' KE= 7.145735232889D+01 Symmetry A" KE= 4.555418814075D+00 Exact polarizability: 6.645 -0.011 3.849 0.000 0.000 1.413 Approx polarizability: 4.899 -0.008 2.801 0.000 0.000 0.996 Full mass-weighted force constant matrix: Low frequencies --- -61.0733 0.0002 0.0016 0.0017 86.8961 139.5451 Low frequencies --- 1738.6658 3981.4006 4139.0924 Diagonal vibrational polarizability: 0.0848974 1.0980671 0.0000000 Diagonal vibrational hyperpolarizability: 0.0094466 -10.7727367 0.0000000 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 A' A' A' Frequencies -- 1738.6530 3981.4006 4139.0924 Red. masses -- 1.0915 1.0372 1.0885 Frc consts -- 1.9441 9.6870 10.9875 IR Inten -- 122.7877 3.0925 53.8629 Raman Activ -- 10.6625 90.2251 40.3778 Depolar (P) -- 0.3961 0.2183 0.7442 Depolar (U) -- 0.5674 0.3584 0.8533 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 0.00 2 1 -0.38 -0.59 0.00 0.65 -0.37 0.00 -0.54 0.38 0.00 3 1 0.38 -0.59 0.00 -0.58 -0.33 0.00 -0.62 -0.42 0.00 ------------------- - 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 -- 1.82711 4.44030 6.26740 X 1.00000 0.00253 0.00000 Y -0.00253 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.40488 19.50632 13.81973 Rotational constants (GHZ): 987.75862 406.44616 287.95676 Zero-point vibrational energy 58970.8 (Joules/Mol) 14.09436 (Kcal/Mol) Vibrational temperatures: 2501.53 5728.34 5955.22 (Kelvin) Zero-point correction= 0.022461 (Hartree/Particle) Thermal correction to Energy= 0.025295 Thermal correction to Enthalpy= 0.026239 Thermal correction to Gibbs Free Energy= 0.004232 Sum of electronic and zero-point Energies= -75.962897 Sum of electronic and thermal Energies= -75.960063 Sum of electronic and thermal Enthalpies= -75.959118 Sum of electronic and thermal Free Energies= -75.981126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.873 5.993 46.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.707 Vibrational 14.095 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.113136D-01 -1.946400 -4.481752 Total V=0 0.242562D+09 8.384823 19.306768 Vib (Bot) 0.466525D-10 -10.331125 -23.788294 Vib (V=0) 0.100023D+01 0.000099 0.000227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.807195D+02 1.906978 4.390980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000066758 0.001234897 -0.000585963 2 1 0.000065965 -0.001023222 0.000713026 3 1 0.000000793 -0.000211675 -0.000127063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234897 RMS 0.000623028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000067( 1) 0.001235( 4) -0.000586( 7) 2 H 0.000066( 2) -0.001023( 5) 0.000713( 8) 3 H 0.000001( 3) -0.000212( 6) -0.000127( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001234897 RMS 0.000623028 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 0.00236 Y1 -0.02596 0.82138 Z1 0.02033 0.00377 0.43742 X2 -0.00231 0.02597 -0.01661 0.00230 Y2 0.02245 -0.40845 0.20225 -0.02520 0.43948 Z2 -0.01900 0.27730 -0.21784 0.01714 -0.23982 X3 -0.00005 0.00000 -0.00372 0.00001 0.00275 Y3 0.00351 -0.41293 -0.20603 -0.00077 -0.03103 Z3 -0.00133 -0.28108 -0.21958 -0.00053 0.03757 Z2 X3 Y3 Z3 Z2 0.20359 X3 0.00186 0.00004 Y3 -0.03748 -0.00274 0.44396 Z3 0.01425 0.00186 0.24351 0.20533 Eigenvalues --- 0.17935 0.80482 1.13016 Angle between quadratic step and forces= 27.37 degrees. Linear search not attempted -- first point. TrRot= -0.000033 0.000299 -0.000228 0.000003 -0.000028 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00007 0.00000 -0.00003 -0.00007 -0.00007 Y1 0.00000 0.00123 0.00000 0.00049 0.00079 0.00079 Z1 0.20184 -0.00059 0.00000 -0.00038 -0.00060 0.20123 X2 -0.09449 0.00007 0.00000 0.00008 0.00006 -0.09442 Y2 1.48347 -0.00102 0.00000 -0.00117 -0.00087 1.48260 Z2 -0.80735 0.00071 0.00000 0.00100 0.00077 -0.80658 X3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Y3 -1.48347 -0.00021 0.00000 -0.00022 0.00008 -1.48339 Z3 -0.80735 -0.00013 0.00000 0.00006 -0.00017 -0.80752 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.391091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 2, coord 1||0,1|O,0.,0.,0.106808|H,-0.05,0.785017,-0 .427232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9853578|RMSD=5.641e-009|RMSF=6.230e-004|ZeroPoint=0.0224608|The rmal=0.0252951|Dipole=-0.0459985,-0.0006388,-0.9830351|DipoleDeriv=-0. 9724952,-0.0135291,0.0247346,-0.0134854,-0.5495204,0.000757,0.0247643, -0.0001772,-0.4451993,0.4856731,0.0135104,-0.0154503,0.0112777,0.27500 32,0.0968078,-0.0169692,0.1445019,0.2226418,0.486822,0.0000187,-0.0092 843,0.0022077,0.2745173,-0.0975648,-0.0077952,-0.1443248,0.2225575|Pol ar=1.4234854,-0.1666112,6.6393707,0.1139039,-0.0035244,3.8436193|Polar Deriv=0.2004977,-0.0165132,0.2732773,2.4152483,-0.0745805,0.0645042,-0 .0081597,0.2221903,0.0023692,-0.0744656,4.7511388,0.001685,-0.5446272, -0.203777,5.8440029,0.2034089,-0.00307,6.1963349,-0.2016565,1.773935,- 0.1991002,-1.2116753,0.0745221,-0.0569199,-0.3424047,-0.2409488,5.4880 089,0.0899099,-2.3746123,0.7745857,0.2695381,0.1390744,-2.9188198,-0.1 831896,2.5599166,-3.0999701,0.0011588,-1.7574217,-0.0741771,-1.203573, 0.0000584,-0.0075843,0.3505644,0.0187585,-5.490378,-0.0154443,-2.37652 65,-0.7762708,0.2750891,0.0647026,-2.9251831,-0.0202193,-2.5568466,-3. 0963649|HyperPolar=-0.1580126,0.0555457,-1.0369334,-0.00165,-1.1429617 ,0.6705141,-22.1418417,-0.4649927,0.0029765,-12.1354533|PG=CS [SG(H2O1 )]|NImag=0||0.00235915,-0.02596289,0.82138081,0.02032969,0.00377405,0. 43742283,-0.00231085,0.02596675,-0.01660589,0.00230285,0.02245338,-0.4 0845399,0.20225324,-0.02520049,0.43948494,-0.01899601,0.27730446,-0.21 784391,0.01713542,-0.23982008,0.20359069,-0.00004829,-0.00000386,-0.00 372380,0.00000801,0.00274711,0.00186059,0.00004029,0.00350951,-0.41292 682,-0.20602729,-0.00076626,-0.03103095,-0.03748438,-0.00274325,0.4439 5777,-0.00133369,-0.28107851,-0.21957892,-0.00052953,0.03756684,0.0142 5321,0.00186321,0.24351167,0.20532571||0.00006676,-0.00123490,0.000585 96,-0.00006596,0.00102322,-0.00071303,-0.00000079,0.00021167,0.0001270 6|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:41 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 288. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 2, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.73502 -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 0.735017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.908542 0.000000 3 H 0.949447 1.520034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.759186 -0.392160 0.000000 3 1 0 -0.759186 -0.463240 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 991.6113164 433.3251108 301.5503536 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.4665302179 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9832048567 A.U. after 10 cycles Convg = 0.7489D-09 -V/T = 1.9984 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 8.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55088 -1.36643 -0.73595 -0.55457 -0.50063 Alpha virt. eigenvalues -- 0.21128 0.30782 1.09849 1.16628 1.19822 Alpha virt. eigenvalues -- 1.21007 1.39744 1.68207 Condensed to atoms (all electrons): 1 2 3 1 O 8.258991 0.270815 0.268577 2 H 0.270815 0.363683 -0.030798 3 H 0.268577 -0.030798 0.360139 Mulliken atomic charges: 1 1 O -0.798383 2 H 0.396300 3 H 0.402083 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 -0.662097 2 H 0.334012 3 H 0.328086 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): = 18.7074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0512 Y= -2.5241 Z= 0.0000 Tot= 2.5246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0284 YY= -6.2421 ZZ= -7.1461 XY= 0.1229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7771 YY= -0.4366 ZZ= -1.3405 XY= 0.1229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0658 YYY= -1.5369 ZZZ= 0.0000 XYY= -0.0584 XXY= -1.2482 XXZ= 0.0000 XZZ= 0.0342 YZZ= -0.4472 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2409 YYYY= -5.9370 ZZZZ= -5.1159 XXXY= 0.0004 XXXZ= 0.0000 YYYX= -0.0073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6370 XXZZ= -1.9677 YYZZ= -1.8771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0262 N-N= 9.466530217942D+00 E-N=-1.995907104150D+02 KE= 7.610816609091D+01 Symmetry A' KE= 7.155201016609D+01 Symmetry A" KE= 4.556155924818D+00 Exact polarizability: 6.122 0.329 3.793 0.000 0.000 1.447 Approx polarizability: 4.528 0.241 2.760 0.000 0.000 1.018 Full mass-weighted force constant matrix: Low frequencies --- -924.7486 -690.9572 -0.0019 -0.0011 0.0011 150.6411 Low frequencies --- 1698.1130 4061.0044 4697.1210 Diagonal vibrational polarizability: 0.0727400 1.1711306 0.0000000 Diagonal vibrational hyperpolarizability: -0.2373241 -11.1284328 0.0000000 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 A' A' A' Frequencies -- 1681.2024 4060.9895 4697.1125 Red. masses -- 1.0898 1.0557 1.0689 Frc consts -- 1.8148 10.2580 13.8951 IR Inten -- 122.6898 19.3102 36.2383 Raman Activ -- 10.0059 67.7159 49.6501 Depolar (P) -- 0.3998 0.3086 0.4000 Depolar (U) -- 0.5712 0.4716 0.5715 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.04 0.04 0.00 0.06 -0.03 0.00 2 1 -0.39 -0.61 0.00 0.14 -0.03 0.00 -0.84 0.52 0.00 3 1 0.39 -0.57 0.00 -0.82 -0.55 0.00 -0.07 -0.08 0.00 ------------------- - 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 -- 1.82001 4.16487 5.98488 X 0.99654 -0.08311 0.00000 Y 0.08311 0.99654 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.58978 20.79630 14.47212 Rotational constants (GHZ): 991.61132 433.32511 301.55035 Zero-point vibrational energy 62440.9 (Joules/Mol) 14.92373 (Kcal/Mol) Vibrational temperatures: 2418.87 5842.85 6758.09 (Kelvin) Zero-point correction= 0.023782 (Hartree/Particle) Thermal correction to Energy= 0.026617 Thermal correction to Enthalpy= 0.027562 Thermal correction to Gibbs Free Energy= 0.005607 Sum of electronic and zero-point Energies= -75.959422 Sum of electronic and thermal Energies= -75.956588 Sum of electronic and thermal Enthalpies= -75.955643 Sum of electronic and thermal Free Energies= -75.977598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.703 6.001 46.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.593 Vibrational 14.925 0.039 0.005 Q Log10(Q) Ln(Q) Total Bot 0.263589D-02 -2.579073 -5.938536 Total V=0 0.229133D+09 8.360088 19.249813 Vib (Bot) 0.115072D-10 -10.939031 -25.188049 Vib (V=0) 0.100030D+01 0.000130 0.000300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.762450D+02 1.882211 4.333951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.043771919 0.024491767 2 1 0.000000000 0.047123408 -0.028027274 3 1 0.000000000 -0.003351490 0.003535506 ------------------------------------------------------------------- Cartesian Forces: Max 0.047123408 RMS 0.024823160 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.043772( 4) 0.024492( 7) 2 H 0.000000( 2) 0.047123( 5) -0.028027( 8) 3 H 0.000000( 3) -0.003351( 6) 0.003536( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.047123408 RMS 0.024823160 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 -0.02427 Y1 0.00000 0.92870 Z1 0.00000 -0.11384 0.50177 X2 0.02777 0.00000 0.00000 -0.03075 Y2 0.00000 -0.51578 0.31353 0.00000 0.55199 Z2 0.00000 0.39360 -0.28390 0.00000 -0.35289 X3 -0.00350 0.00000 0.00000 0.00298 0.00000 Y3 0.00000 -0.41292 -0.19968 0.00000 -0.03622 Z3 0.00000 -0.27976 -0.21787 0.00000 0.03936 Z2 X3 Y3 Z3 Z2 0.26850 X3 0.00000 0.00053 Y3 -0.04072 0.00000 0.44914 Z3 0.01540 0.00000 0.24040 0.20248 Eigenvalues --- 0.16700 0.88752 1.36698 Angle between quadratic step and forces= 44.06 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.008283 -0.001922 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 -0.04377 0.00000 -0.01359 -0.02187 -0.02187 Z1 0.20184 0.02449 0.00000 -0.00315 -0.00507 0.19676 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.38898 0.04712 0.00000 0.06535 0.05707 1.44605 Z2 -0.80735 -0.02803 0.00000 -0.00890 -0.01082 -0.81817 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.00335 0.00000 -0.02691 -0.03519 -1.51866 Z3 -0.80735 0.00354 0.00000 0.01782 0.01590 -0.79146 Item Value Threshold Converged? Maximum Force 0.047123 0.000450 NO RMS Force 0.024823 0.000300 NO Maximum Displacement 0.057066 0.001800 NO RMS Displacement 0.024425 0.001200 NO Predicted change in Energy=-1.999904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 2, coord 2||0,1|O,0.,0.,0.106808|H,0.,0.735017,-0.42 7232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'|HF= -75.9832049|RMSD=7.489e-010|RMSF=2.482e-002|ZeroPoint=0.0237825|Therma l=0.0266173|Dipole=0.,-0.0262959,-0.99291|DipoleDeriv=-0.9838688,0.,0. ,0.,-0.5559212,0.000801,0.,0.0294265,-0.4465012,0.4989616,0.,0.,0.,0.2 813518,0.0963384,0.,0.1351554,0.2217211,0.4849072,0.,0.,0.,0.2745694,- 0.0971394,0.,-0.1645819,0.2247801|Polar=1.4474095,0.,6.1479161,0.,0.21 88016,3.7673413|PolarDeriv=0.,0.2168092,0.,2.2988073,0.,0.,0.0075911,0 .,0.6319707,0.,4.6331701,0.0105148,-0.5680436,0.,5.541519,0.,0.2941366 ,6.1069471,0.,1.5244409,0.,-1.1110396,0.,0.,-0.3544512,0.,4.728149,0., -2.2572599,0.7802576,0.2960314,0.,-2.7922129,0.,2.3046471,-2.9978753,0 .,-1.7412502,0.,-1.1877677,0.,0.,0.3468601,0.,-5.3601197,0.,-2.3759102 ,-0.7907723,0.2720121,0.,-2.7493061,0.,-2.5987836,-3.1090718|HyperPola r=0.,0.1745554,0.,-2.8154973,-1.2032452,0.,-20.2526654,0.,-0.5586066,- 11.8871059|PG=CS [SG(H2O1)]|NImag=0||-0.02426875,0.,0.92869515,0.,-0.1 1384445,0.50177191,0.02777207,0.,0.,-0.03074811,0.,-0.51577504,0.31352 744,0.,0.55199009,0.,0.39360348,-0.28389751,0.,-0.35288702,0.26849909, -0.00350331,0.,0.,0.00297605,0.,0.,0.00052727,0.,-0.41292011,-0.199682 99,0.,-0.03621505,-0.04071646,0.,0.44913516,0.,-0.27975903,-0.21787440 ,0.,0.03935958,0.01539842,0.,0.24039945,0.20247598||0.,0.04377192,-0.0 2449177,0.,-0.04712341,0.02802727,0.,0.00335149,-0.00353551|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:44 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2848. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 2, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.47723 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 -0.477232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.978445 0.000000 3 H 0.949447 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.111808 0.000000 2 1 0 0.785017 -0.472232 0.000000 3 1 0 -0.785017 -0.422232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 905.0261889 406.1107466 280.3222542 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.1223797984 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9844650643 A.U. after 10 cycles Convg = 0.2448D-08 -V/T = 2.0003 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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= 7.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55814 -1.34789 -0.71415 -0.55071 -0.49868 Alpha virt. eigenvalues -- 0.20289 0.29895 1.08055 1.15880 1.16629 Alpha virt. eigenvalues -- 1.20882 1.38289 1.68155 Condensed to atoms (all electrons): 1 2 3 1 O 8.287577 0.258911 0.260065 2 H 0.258911 0.365250 -0.028312 3 H 0.260065 -0.028312 0.365845 Mulliken atomic charges: 1 1 O -0.806553 2 H 0.404151 3 H 0.402402 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 -0.627981 2 H 0.311658 3 H 0.316322 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): = 19.1704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0368 Y= -2.5511 Z= 0.0000 Tot= 2.5514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9808 YY= -6.2519 ZZ= -7.2243 XY= -0.0873 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8382 YY= -0.4329 ZZ= -1.4053 XY= -0.0873 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0507 YYY= -1.5142 ZZZ= 0.0000 XYY= 0.0460 XXY= -1.3513 XXZ= 0.0000 XZZ= -0.0249 YZZ= -0.4262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5032 YYYY= -6.1504 ZZZZ= -5.2002 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6740 XXZZ= -2.0626 YYZZ= -1.9324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0207 N-N= 9.122379798388D+00 E-N=-1.988373864268D+02 KE= 7.596281571204D+01 Symmetry A' KE= 7.140016520247D+01 Symmetry A" KE= 4.562650509573D+00 Exact polarizability: 6.911 -0.258 4.156 0.000 0.000 1.388 Approx polarizability: 5.047 -0.188 3.055 0.000 0.000 0.980 Full mass-weighted force constant matrix: Low frequencies --- -154.5502 0.0010 0.0014 0.0018 419.4943 665.1031 Low frequencies --- 1797.0883 3665.0911 4081.2490 Diagonal vibrational polarizability: 0.0703902 0.9252409 0.0000000 Diagonal vibrational hyperpolarizability: 0.1802057 -10.2386932 0.0000000 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 A' A' A' Frequencies -- 1792.4615 3665.0735 4081.2346 Red. masses -- 1.0909 1.0528 1.0702 Frc consts -- 2.0650 8.3325 10.5031 IR Inten -- 110.1745 12.9218 29.0466 Raman Activ -- 12.1638 83.0779 59.9908 Depolar (P) -- 0.3975 0.2928 0.4235 Depolar (U) -- 0.5689 0.4529 0.5950 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 -0.04 0.04 0.00 0.06 0.03 0.00 2 1 -0.38 -0.58 0.00 0.82 -0.54 0.00 -0.11 0.12 0.00 3 1 0.39 -0.60 0.00 -0.18 -0.05 0.00 -0.83 -0.53 0.00 ------------------- - 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 -- 1.99413 4.44396 6.43809 X 0.99833 0.05776 0.00000 Y -0.05776 0.99833 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 43.43436 19.49022 13.45333 Rotational constants (GHZ): 905.02619 406.11075 280.32225 Zero-point vibrational energy 57054.5 (Joules/Mol) 13.63636 (Kcal/Mol) Vibrational temperatures: 2578.95 5273.22 5871.98 (Kelvin) Zero-point correction= 0.021731 (Hartree/Particle) Thermal correction to Energy= 0.024565 Thermal correction to Enthalpy= 0.025509 Thermal correction to Gibbs Free Energy= 0.003447 Sum of electronic and zero-point Energies= -75.962734 Sum of electronic and thermal Energies= -75.959900 Sum of electronic and thermal Enthalpies= -75.958956 Sum of electronic and thermal Free Energies= -75.981018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.415 5.988 46.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.821 Vibrational 13.637 0.026 0.003 Q Log10(Q) Ln(Q) Total Bot 0.259599D-01 -1.585697 -3.651203 Total V=0 0.256927D+09 8.409809 19.364302 Vib (Bot) 0.101058D-09 -9.995431 -23.015329 Vib (V=0) 0.100018D+01 0.000076 0.000175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.855041D+02 1.931987 4.448565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.024001733 -0.020084188 2 1 0.000000000 -0.020403735 0.018855962 3 1 0.000000000 -0.003597998 0.001228227 ------------------------------------------------------------------- Cartesian Forces: Max 0.024001733 RMS 0.014007028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.024002( 4) -0.020084( 7) 2 H 0.000000( 2) -0.020404( 5) 0.018856( 8) 3 H 0.000000( 3) -0.003598( 6) 0.001228( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.024001733 RMS 0.014007028 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 0.01829 Y1 0.00000 0.73705 Z1 0.00000 0.05350 0.42720 X2 -0.01723 0.00000 0.00000 0.01549 Y2 0.00000 -0.32518 0.15423 0.00000 0.35890 Z2 0.00000 0.22754 -0.20841 0.00000 -0.19280 X3 -0.00105 0.00000 0.00000 0.00174 0.00000 Y3 0.00000 -0.41187 -0.20772 0.00000 -0.03373 Z3 0.00000 -0.28104 -0.21880 0.00000 0.03857 Z2 X3 Y3 Z3 Z2 0.19462 X3 0.00000 -0.00069 Y3 -0.03475 0.00000 0.44560 Z3 0.01379 0.00000 0.24247 0.20501 Eigenvalues --- 0.18832 0.71860 1.04437 Angle between quadratic step and forces= 34.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.007079 -0.012308 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 0.02400 0.00000 0.01161 0.01869 0.01869 Z1 0.20184 -0.02008 0.00000 -0.02019 -0.03250 0.16934 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 -0.02040 0.00000 -0.01885 -0.01178 1.47169 Z2 -0.90184 0.01886 0.00000 0.04033 0.02803 -0.87381 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.00360 0.00000 -0.01400 -0.00692 -1.49039 Z3 -0.80735 0.00123 0.00000 0.01678 0.00448 -0.80287 Item Value Threshold Converged? Maximum Force 0.024002 0.000450 NO RMS Force 0.014007 0.000300 NO Maximum Displacement 0.032502 0.001800 NO RMS Displacement 0.016323 0.001200 NO Predicted change in Energy=-9.502801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 2, coord 3||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.47 7232|H,0.,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'|HF= -75.9844651|RMSD=2.448e-009|RMSF=1.401e-002|ZeroPoint=0.0217309|Therma l=0.0245649|Dipole=0.,-0.0144755,-1.0036982|DipoleDeriv=-0.950519,0.,0 .,0.,-0.5201005,0.0022043,0.,-0.0179051,-0.4133226,0.4703805,0.,0.,0., 0.2651653,0.0974316,0.,0.1618929,0.1994293,0.4801385,0.,0.,0.,0.254935 1,-0.0996358,0.,-0.1439878,0.2138933|Polar=1.387622,0.,6.9109215,0.,-0 .2578909,4.1556044|PolarDeriv=0.,-0.0776135,0.,2.6123483,0.,0.,-0.0266 867,0.,0.0508278,0.,5.0431494,-0.1184835,-0.5558038,0.,6.066284,0.,-0. 3532899,6.6567008,0.,1.9004252,0.,-1.3930958,0.,0.,-0.3304933,0.,5.617 8973,0.,-2.6326977,0.8806482,0.2793496,0.,-3.0209199,0.,2.9045664,-3.5 705409,0.,-1.8228117,0.,-1.2192525,0.,0.,0.35718,0.,-5.6687251,0.,-2.4 104516,-0.7621646,0.2764542,0.,-3.0453641,0.,-2.5512764,-3.0861599|Hyp erPolar=0.,-0.153473,0.,-0.0725096,-1.0657518,0.,-23.9331263,0.,1.5272 672,-13.4086566|PG=CS [SG(H2O1)]|NImag=0||0.01828779,0.,0.73704963,0., 0.05349651,0.42720150,-0.01723364,0.,0.,0.01549386,0.,-0.32517634,0.15 422769,0.,0.35890336,0.,0.22754223,-0.20840550,0.,-0.19279554,0.194617 11,-0.00105415,0.,0.,0.00173978,0.,0.,-0.00068562,0.,-0.41187328,-0.20 772420,0.,-0.03372701,-0.03474669,0.,0.44560030,0.,-0.28103874,-0.2187 9601,0.,0.03856785,0.01378839,0.,0.24247089,0.20500762||0.,-0.02400173 ,0.02008419,0.,0.02040373,-0.01885596,0.,0.00359800,-0.00122823|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:48 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3960. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 3, coord 1 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 -0.05 -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 -0.050000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.950763 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.785414 -0.426531 0.000000 3 1 0 -0.785414 -0.428869 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 987.7586153 406.4461601 287.9567646 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.2483527149 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9853577818 A.U. after 9 cycles Convg = 0.8768D-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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 9.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55360 -1.35231 -0.72605 -0.54822 -0.49828 Alpha virt. eigenvalues -- 0.20686 0.30279 1.10501 1.16079 1.16716 Alpha virt. eigenvalues -- 1.20472 1.38877 1.67614 Condensed to atoms (all electrons): 1 2 3 1 O 8.283655 0.263842 0.263770 2 H 0.263842 0.358489 -0.027897 3 H 0.263770 -0.027897 0.358426 Mulliken atomic charges: 1 1 O -0.811267 2 H 0.405566 3 H 0.405701 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 -0.655738 2 H 0.327966 3 H 0.327773 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): = 18.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -2.5014 Z= 0.0000 Tot= 2.5014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8979 YY= -6.3019 ZZ= -7.1957 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9006 YY= -0.5034 ZZ= -1.3972 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -1.4814 ZZZ= 0.0000 XYY= -0.0021 XXY= -1.3180 XXZ= 0.0000 XZZ= 0.0011 YZZ= -0.4282 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3124 YYYY= -6.0260 ZZZZ= -5.1696 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6665 XXZZ= -2.0295 YYZZ= -1.8997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0009 N-N= 9.248352714900D+00 E-N=-1.991232632575D+02 KE= 7.601277113912D+01 Symmetry A' KE= 7.145735230058D+01 Symmetry A" KE= 4.555418838538D+00 Exact polarizability: 6.645 0.011 3.849 0.000 0.000 1.413 Approx polarizability: 4.899 0.008 2.801 0.000 0.000 0.996 Full mass-weighted force constant matrix: Low frequencies --- -61.0733 -0.0008 0.0010 0.0012 86.8960 139.5452 Low frequencies --- 1738.6658 3981.4006 4139.0924 Diagonal vibrational polarizability: 0.0848974 1.0980671 0.0000000 Diagonal vibrational hyperpolarizability: -0.0094466 -10.7727367 0.0000000 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 A' A' A' Frequencies -- 1738.6530 3981.4006 4139.0924 Red. masses -- 1.0915 1.0372 1.0885 Frc consts -- 1.9441 9.6870 10.9875 IR Inten -- 122.7877 3.0925 53.8629 Raman Activ -- 10.6625 90.2251 40.3778 Depolar (P) -- 0.3961 0.2183 0.7442 Depolar (U) -- 0.5674 0.3584 0.8533 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 0.00 2 1 -0.38 -0.59 0.00 0.58 -0.33 0.00 -0.62 0.42 0.00 3 1 0.38 -0.59 0.00 -0.65 -0.37 0.00 -0.54 -0.38 0.00 ------------------- - 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 -- 1.82711 4.44030 6.26740 X 1.00000 -0.00253 0.00000 Y 0.00253 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.40488 19.50632 13.81973 Rotational constants (GHZ): 987.75862 406.44616 287.95676 Zero-point vibrational energy 58970.8 (Joules/Mol) 14.09436 (Kcal/Mol) Vibrational temperatures: 2501.53 5728.34 5955.22 (Kelvin) Zero-point correction= 0.022461 (Hartree/Particle) Thermal correction to Energy= 0.025295 Thermal correction to Enthalpy= 0.026239 Thermal correction to Gibbs Free Energy= 0.004232 Sum of electronic and zero-point Energies= -75.962897 Sum of electronic and thermal Energies= -75.960063 Sum of electronic and thermal Enthalpies= -75.959118 Sum of electronic and thermal Free Energies= -75.981126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.873 5.993 46.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.707 Vibrational 14.095 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.113136D-01 -1.946400 -4.481752 Total V=0 0.242562D+09 8.384823 19.306768 Vib (Bot) 0.466526D-10 -10.331125 -23.788294 Vib (V=0) 0.100023D+01 0.000099 0.000227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.807195D+02 1.906978 4.390980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000066758 -0.001234898 -0.000585962 2 1 0.000000793 0.000211676 -0.000127062 3 1 0.000065965 0.001023222 0.000713024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234898 RMS 0.000623028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000067( 1) -0.001235( 4) -0.000586( 7) 2 H 0.000001( 2) 0.000212( 5) -0.000127( 8) 3 H 0.000066( 3) 0.001023( 6) 0.000713( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.001234898 RMS 0.000623028 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 0.00236 Y1 0.02596 0.82138 Z1 0.02033 -0.00377 0.43742 X2 -0.00005 0.00000 -0.00372 0.00004 Y2 -0.00351 -0.41293 0.20603 0.00274 0.44396 Z2 -0.00133 0.28108 -0.21958 0.00186 -0.24351 X3 -0.00231 -0.02597 -0.01661 0.00001 0.00077 Y3 -0.02245 -0.40845 -0.20225 -0.00275 -0.03103 Z3 -0.01900 -0.27730 -0.21784 0.00186 0.03748 Z2 X3 Y3 Z3 Z2 0.20533 X3 -0.00053 0.00230 Y3 -0.03757 0.02520 0.43948 Z3 0.01425 0.01714 0.23982 0.20359 Eigenvalues --- 0.17935 0.80482 1.13016 Angle between quadratic step and forces= 27.37 degrees. Linear search not attempted -- first point. TrRot= -0.000033 -0.000299 -0.000228 -0.000003 -0.000028 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00007 0.00000 -0.00003 -0.00007 -0.00007 Y1 0.00000 -0.00123 0.00000 -0.00049 -0.00079 -0.00079 Z1 0.20184 -0.00059 0.00000 -0.00038 -0.00060 0.20123 X2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Y2 1.48347 0.00021 0.00000 0.00022 -0.00008 1.48339 Z2 -0.80735 -0.00013 0.00000 0.00006 -0.00017 -0.80752 X3 -0.09449 0.00007 0.00000 0.00008 0.00006 -0.09442 Y3 -1.48347 0.00102 0.00000 0.00117 0.00087 -1.48260 Z3 -0.80735 0.00071 0.00000 0.00100 0.00077 -0.80658 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.391090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 3, coord 1||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.42 7232|H,-0.05,-0.785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'| HF=-75.9853578|RMSD=8.768e-009|RMSF=6.230e-004|ZeroPoint=0.0224608|The rmal=0.0252951|Dipole=-0.0459985,0.0006388,-0.9830351|DipoleDeriv=-0.9 724952,0.0135291,0.0247346,0.0134854,-0.5495204,-0.000757,0.0247643,0. 0001772,-0.4451993,0.4868221,-0.0000187,-0.0092843,-0.0022077,0.274517 3,0.0975648,-0.0077952,0.1443248,0.2225575,0.4856731,-0.0135104,-0.015 4503,-0.0112777,0.2750032,-0.0968078,-0.0169692,-0.144502,0.2226418|Po lar=1.4234854,0.1666112,6.6393707,0.1139039,0.0035244,3.8436193|PolarD eriv=0.2004977,0.0165133,0.2732773,2.4152483,0.0745805,0.0645042,0.008 1597,0.2221903,-0.002369,0.0744656,4.7511388,-0.001685,-0.5446272,0.20 3777,5.8440029,0.2034089,0.0030701,6.1963349,0.0011588,1.7574217,-0.07 41771,-1.203573,-0.0000584,-0.0075843,-0.3505644,0.0187585,5.490378,0. 0154443,-2.3765265,0.7762708,0.2750891,-0.0647026,-2.9251831,-0.020219 3,2.5568465,-3.0963648,-0.2016565,-1.773935,-0.1991002,-1.2116754,-0.0 745221,-0.0569199,0.3424047,-0.2409488,-5.488009,-0.0899099,-2.3746123 ,-0.7745857,0.2695381,-0.1390744,-2.9188198,-0.1831896,-2.5599166,-3.0 999701|HyperPolar=-0.1580126,-0.0555457,-1.0369334,0.0016495,-1.142961 6,-0.6705141,-22.1418419,-0.4649927,-0.0029769,-12.1354534|PG=CS [SG(H 2O1)]|NImag=0||0.00235915,0.02596289,0.82138081,0.02032969,-0.00377405 ,0.43742283,-0.00004829,0.00000386,-0.00372380,0.00004029,-0.00350951, -0.41292682,0.20602729,0.00274325,0.44395777,-0.00133368,0.28107851,-0 .21957892,0.00186321,-0.24351167,0.20532571,-0.00231085,-0.02596675,-0 .01660589,0.00000801,0.00076626,-0.00052953,0.00230285,-0.02245338,-0. 40845399,-0.20225324,-0.00274711,-0.03103095,-0.03756684,0.02520049,0. 43948494,-0.01899601,-0.27730446,-0.21784391,0.00186059,0.03748438,0.0 1425321,0.01713542,0.23982008,0.20359069||0.00006676,0.00123490,0.0005 8596,-0.00000079,-0.00021168,0.00012706,-0.00006596,-0.00102322,-0.000 71302|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:51 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3044. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 3, coord 2 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.83502 -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 -0.835017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.991187 1.620034 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106925 0.000000 2 1 0 0.809131 -0.389822 0.000000 3 1 0 -0.809131 -0.465578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 991.2822767 381.6070028 275.5358820 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.0565259187 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9835379388 A.U. after 10 cycles Convg = 0.9955D-09 -V/T = 2.0007 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55600 -1.34043 -0.71664 -0.54205 -0.49614 Alpha virt. eigenvalues -- 0.20136 0.29811 1.09466 1.13656 1.16801 Alpha virt. eigenvalues -- 1.20698 1.38708 1.67027 Condensed to atoms (all electrons): 1 2 3 1 O 8.302583 0.259847 0.257560 2 H 0.259847 0.357062 -0.025451 3 H 0.257560 -0.025451 0.356444 Mulliken atomic charges: 1 1 O -0.819989 2 H 0.408542 3 H 0.411447 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 -0.649410 2 H 0.327803 3 H 0.321607 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): = 19.2292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0508 Y= -2.4773 Z= 0.0000 Tot= 2.4778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7760 YY= -6.3462 ZZ= -7.2422 XY= 0.1412 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0121 YY= -0.5581 ZZ= -1.4540 XY= 0.1412 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0688 YYY= -1.4337 ZZZ= 0.0000 XYY= -0.0715 XXY= -1.3824 XXZ= 0.0000 XZZ= 0.0357 YZZ= -0.4072 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3770 YYYY= -6.1179 ZZZZ= -5.2214 XXXY= 0.0106 XXXZ= 0.0000 YYYX= -0.0091 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6914 XXZZ= -2.0898 YYZZ= -1.9250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0304 N-N= 9.056525918691D+00 E-N=-1.987098756001D+02 KE= 7.593228310754D+01 Symmetry A' KE= 7.137617883521D+01 Symmetry A" KE= 4.556104272328D+00 Exact polarizability: 7.157 0.382 3.943 0.000 0.000 1.381 Approx polarizability: 5.262 0.279 2.868 0.000 0.000 0.976 Full mass-weighted force constant matrix: Low frequencies --- -190.4613 -0.0011 0.0011 0.0024 529.1980 768.9358 Low frequencies --- 1758.7089 3498.2430 4081.8801 Diagonal vibrational polarizability: 0.1039681 1.0791656 0.0000000 Diagonal vibrational hyperpolarizability: -0.3704398 -11.0449924 0.0000000 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 A' A' A' Frequencies -- 1748.9416 3498.2396 4081.8681 Red. masses -- 1.0936 1.0531 1.0710 Frc consts -- 1.9710 7.5929 10.5142 IR Inten -- 122.5175 18.2869 40.2531 Raman Activ -- 11.6070 85.8802 59.1310 Depolar (P) -- 0.3875 0.3008 0.4057 Depolar (U) -- 0.5585 0.4624 0.5772 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 0.04 0.04 0.00 0.06 -0.03 0.00 2 1 -0.37 -0.62 0.00 0.16 -0.03 0.00 -0.86 0.50 0.00 3 1 0.37 -0.58 0.00 -0.83 -0.52 0.00 -0.09 -0.10 0.00 ------------------- - 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 -- 1.82061 4.72932 6.54993 X 0.99710 -0.07606 0.00000 Y 0.07606 0.99710 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.57399 18.31423 13.22362 Rotational constants (GHZ): 991.28228 381.60700 275.53588 Zero-point vibrational energy 55800.1 (Joules/Mol) 13.33655 (Kcal/Mol) Vibrational temperatures: 2516.33 5033.18 5872.89 (Kelvin) Zero-point correction= 0.021253 (Hartree/Particle) Thermal correction to Energy= 0.024087 Thermal correction to Enthalpy= 0.025032 Thermal correction to Gibbs Free Energy= 0.002975 Sum of electronic and zero-point Energies= -75.962285 Sum of electronic and thermal Energies= -75.959451 Sum of electronic and thermal Enthalpies= -75.958506 Sum of electronic and thermal Free Energies= -75.980563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.115 5.992 46.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.810 Vibrational 13.338 0.031 0.004 Q Log10(Q) Ln(Q) Total Bot 0.428123D-01 -1.368432 -3.150930 Total V=0 0.255454D+09 8.407313 19.358553 Vib (Bot) 0.167629D-09 -9.775651 -22.509267 Vib (V=0) 0.100022D+01 0.000094 0.000216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.850106D+02 1.929473 4.442775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.034720114 -0.015263147 2 1 0.000000000 -0.002531187 -0.003578284 3 1 0.000000000 0.037251301 0.018841432 ------------------------------------------------------------------- Cartesian Forces: Max 0.037251301 RMS 0.018857124 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.034720( 4) -0.015263( 7) 2 H 0.000000( 2) -0.002531( 5) -0.003578( 8) 3 H 0.000000( 3) 0.037251( 6) 0.018841( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.037251301 RMS 0.018857124 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 0.01512 Y1 0.00000 0.73722 Z1 0.00000 -0.08582 0.39632 X2 0.00355 0.00000 0.00000 -0.00100 Y2 0.00000 -0.41293 0.21155 0.00000 0.43920 Z2 0.00000 0.28227 -0.22122 0.00000 -0.24633 X3 -0.01867 0.00000 0.00000 -0.00254 0.00000 Y3 0.00000 -0.32429 -0.12573 0.00000 -0.02628 Z3 0.00000 -0.19645 -0.17509 0.00000 0.03478 Z2 X3 Y3 Z3 Z2 0.20790 X3 0.00000 0.02121 Y3 -0.03594 0.00000 0.35056 Z3 0.01332 0.00000 0.16167 0.16177 Eigenvalues --- 0.18260 0.65221 1.04882 Angle between quadratic step and forces= 34.51 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.010959 -0.001663 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 -0.03472 0.00000 -0.01798 -0.02894 -0.02894 Z1 0.20184 -0.01526 0.00000 -0.00273 -0.00439 0.19745 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 -0.00253 0.00000 -0.02538 -0.03634 1.44713 Z2 -0.80735 -0.00358 0.00000 -0.01279 -0.01445 -0.82180 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.57795 0.03725 0.00000 0.07624 0.06528 -1.51267 Z3 -0.80735 0.01884 0.00000 0.02050 0.01884 -0.78851 Item Value Threshold Converged? Maximum Force 0.037251 0.000450 NO RMS Force 0.018857 0.000300 NO Maximum Displacement 0.065281 0.001800 NO RMS Displacement 0.027895 0.001200 NO Predicted change in Energy=-2.001171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 3, coord 2||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.42 7232|H,0.,-0.835017,-0.427232||Version=IA32W-G03RevD.01|State=1-A'|HF= -75.9835379|RMSD=9.955e-010|RMSF=1.886e-002|ZeroPoint=0.0212531|Therma l=0.0240874|Dipole=0.,-0.025604,-0.974504|DipoleDeriv=-0.9656304,0.,0. ,0.,-0.5412721,0.0010542,0.,0.0312152,-0.4413283,0.4893532,0.,0.,0.,0. 2745985,0.0978123,0.,0.1237993,0.2194587,0.4762773,0.,0.,0.,0.2666736, -0.0988665,0.,-0.1550145,0.2218696|Polar=1.3811894,0.,7.1856617,0.,0.2 301242,3.91426|PolarDeriv=0.,0.2280288,0.,2.5100053,0.,0.,0.0149689,0. ,0.6554523,0.,4.8726822,0.0124603,-0.5398172,0.,6.1701999,0.,0.3051066 ,6.2907751,0.,1.7784729,0.,-1.2185674,0.,0.,-0.3564302,0.,5.6320391,0. ,-2.3758674,0.7626507,0.2831734,0.,-3.1145871,0.,2.5175949,-3.0880196, 0.,-2.0065017,0.,-1.2914379,0.,0.,0.3414612,0.,-6.2874914,0.,-2.496814 7,-0.775111,0.2566438,0.,-3.0556128,0.,-2.8227014,-3.2027554|HyperPola r=0.,0.1761619,0.,-3.3133236,-1.0167328,0.,-24.172156,0.,-0.5591304,-1 2.3636948|PG=CS [SG(H2O1)]|NImag=0||0.01512417,0.,0.73721591,0.,-0.085 81612,0.39631745,0.00354570,0.,0.,-0.00100077,0.,-0.41292683,0.2115505 7,0.,0.43920220,0.,0.28226802,-0.22122249,0.,-0.24632897,0.20790082,-0 .01866987,0.,0.,-0.00254494,0.,0.,0.02121480,0.,-0.32428908,-0.1257344 5,0.,-0.02627538,-0.03593905,0.,0.35056446,0.,-0.19645190,-0.17509496, 0.,0.03477841,0.01332167,0.,0.16167350,0.16177329||0.,0.03472011,0.015 26315,0.,0.00253119,0.00357828,0.,-0.03725130,-0.01884143|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:54 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3172. 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 guess=checkpoint ------------------------------- 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; 4/5=1/1; 5/5=2,38=6/2; 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 back, atom 3, coord 3 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.78502 -0.47723 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 -0.477232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.978445 1.570830 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.111808 0.000000 2 1 0 0.785017 -0.422232 0.000000 3 1 0 -0.785017 -0.472232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 905.0261889 406.1107466 280.3222542 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 9.1223797984 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9844650643 A.U. after 9 cycles Convg = 0.4876D-08 -V/T = 2.0003 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= 804334. 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. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 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= 804369. There are 12 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= 7.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55814 -1.34789 -0.71415 -0.55071 -0.49868 Alpha virt. eigenvalues -- 0.20289 0.29895 1.08055 1.15880 1.16629 Alpha virt. eigenvalues -- 1.20882 1.38289 1.68155 Condensed to atoms (all electrons): 1 2 3 1 O 8.287577 0.260065 0.258911 2 H 0.260065 0.365845 -0.028312 3 H 0.258911 -0.028312 0.365250 Mulliken atomic charges: 1 1 O -0.806553 2 H 0.402402 3 H 0.404151 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 -0.627981 2 H 0.316322 3 H 0.311658 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): = 19.1704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0368 Y= -2.5511 Z= 0.0000 Tot= 2.5514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9808 YY= -6.2519 ZZ= -7.2243 XY= 0.0873 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8382 YY= -0.4329 ZZ= -1.4053 XY= 0.0873 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0507 YYY= -1.5142 ZZZ= 0.0000 XYY= -0.0460 XXY= -1.3513 XXZ= 0.0000 XZZ= 0.0249 YZZ= -0.4262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5032 YYYY= -6.1504 ZZZZ= -5.2002 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6740 XXZZ= -2.0626 YYZZ= -1.9324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0207 N-N= 9.122379798388D+00 E-N=-1.988373864199D+02 KE= 7.596281570750D+01 Symmetry A' KE= 7.140016519861D+01 Symmetry A" KE= 4.562650508890D+00 Exact polarizability: 6.911 0.258 4.156 0.000 0.000 1.388 Approx polarizability: 5.047 0.188 3.055 0.000 0.000 0.980 Full mass-weighted force constant matrix: Low frequencies --- -154.5502 -0.0013 0.0010 0.0013 419.4943 665.1031 Low frequencies --- 1797.0883 3665.0911 4081.2490 Diagonal vibrational polarizability: 0.0703902 0.9252409 0.0000000 Diagonal vibrational hyperpolarizability: -0.1802057 -10.2386932 0.0000000 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 A' A' A' Frequencies -- 1792.4615 3665.0735 4081.2346 Red. masses -- 1.0909 1.0528 1.0702 Frc consts -- 2.0650 8.3325 10.5031 IR Inten -- 110.1745 12.9218 29.0466 Raman Activ -- 12.1638 83.0779 59.9908 Depolar (P) -- 0.3975 0.2928 0.4235 Depolar (U) -- 0.5689 0.4529 0.5950 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.07 0.00 0.04 0.04 0.00 0.06 -0.03 0.00 2 1 -0.39 -0.60 0.00 0.18 -0.05 0.00 -0.83 0.53 0.00 3 1 0.38 -0.58 0.00 -0.82 -0.54 0.00 -0.11 -0.12 0.00 ------------------- - 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 -- 1.99413 4.44396 6.43809 X 0.99833 -0.05776 0.00000 Y 0.05776 0.99833 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 43.43436 19.49022 13.45333 Rotational constants (GHZ): 905.02619 406.11075 280.32225 Zero-point vibrational energy 57054.5 (Joules/Mol) 13.63636 (Kcal/Mol) Vibrational temperatures: 2578.95 5273.22 5871.98 (Kelvin) Zero-point correction= 0.021731 (Hartree/Particle) Thermal correction to Energy= 0.024565 Thermal correction to Enthalpy= 0.025509 Thermal correction to Gibbs Free Energy= 0.003447 Sum of electronic and zero-point Energies= -75.962734 Sum of electronic and thermal Energies= -75.959900 Sum of electronic and thermal Enthalpies= -75.958956 Sum of electronic and thermal Free Energies= -75.981018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.415 5.988 46.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.821 Vibrational 13.637 0.026 0.003 Q Log10(Q) Ln(Q) Total Bot 0.259599D-01 -1.585697 -3.651203 Total V=0 0.256927D+09 8.409809 19.364302 Vib (Bot) 0.101058D-09 -9.995431 -23.015329 Vib (V=0) 0.100018D+01 0.000076 0.000175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.855041D+02 1.931987 4.448565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.024001732 -0.020084189 2 1 0.000000000 0.003597997 0.001228226 3 1 0.000000000 0.020403734 0.018855963 ------------------------------------------------------------------- Cartesian Forces: Max 0.024001732 RMS 0.014007028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.024002( 4) -0.020084( 7) 2 H 0.000000( 2) 0.003598( 5) 0.001228( 8) 3 H 0.000000( 3) 0.020404( 6) 0.018856( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.024001732 RMS 0.014007028 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 0.01829 Y1 0.00000 0.73705 Z1 0.00000 -0.05350 0.42720 X2 -0.00105 0.00000 0.00000 -0.00069 Y2 0.00000 -0.41187 0.20772 0.00000 0.44560 Z2 0.00000 0.28104 -0.21880 0.00000 -0.24247 X3 -0.01723 0.00000 0.00000 0.00174 0.00000 Y3 0.00000 -0.32518 -0.15423 0.00000 -0.03373 Z3 0.00000 -0.22754 -0.20841 0.00000 0.03475 Z2 X3 Y3 Z3 Z2 0.20501 X3 0.00000 0.01549 Y3 -0.03857 0.00000 0.35890 Z3 0.01379 0.00000 0.19280 0.19462 Eigenvalues --- 0.18832 0.71860 1.04437 Angle between quadratic step and forces= 34.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.007079 -0.012308 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 -0.02400 0.00000 -0.01161 -0.01869 -0.01869 Z1 0.20184 -0.02008 0.00000 -0.02019 -0.03250 0.16934 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.00360 0.00000 0.01400 0.00692 1.49039 Z2 -0.80735 0.00123 0.00000 0.01678 0.00448 -0.80287 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 0.02040 0.00000 0.01885 0.01178 -1.47169 Z3 -0.90184 0.01886 0.00000 0.04033 0.02803 -0.87381 Item Value Threshold Converged? Maximum Force 0.024002 0.000450 NO RMS Force 0.014007 0.000300 NO Maximum Displacement 0.032502 0.001800 NO RMS Displacement 0.016323 0.001200 NO Predicted change in Energy=-9.502801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||opt.out SCF Done: E(RHF) = -75.9853590992 A.U. after 8 cyc back, atom 3, coord 3||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.42 7232|H,0.,-0.785017,-0.477232||Version=IA32W-G03RevD.01|State=1-A'|HF= -75.9844651|RMSD=4.876e-009|RMSF=1.401e-002|ZeroPoint=0.0217309|Therma l=0.0245649|Dipole=0.,0.0144755,-1.0036982|DipoleDeriv=-0.950519,0.,0. ,0.,-0.5201005,-0.0022043,0.,0.0179051,-0.4133226,0.4801385,0.,0.,0.,0 .2549351,0.0996358,0.,0.1439878,0.2138933,0.4703805,0.,0.,0.,0.2651653 ,-0.0974316,0.,-0.1618929,0.1994293|Polar=1.387622,0.,6.9109215,0.,0.2 578908,4.1556044|PolarDeriv=0.,0.0776135,0.,2.6123483,0.,0.,0.0266867, 0.,-0.0508279,0.,5.0431494,0.1184835,-0.5558038,0.,6.066284,0.,0.35328 99,6.6567008,0.,1.8228117,0.,-1.2192525,0.,0.,-0.35718,0.,5.6687251,0. ,-2.4104517,0.7621646,0.2764542,0.,-3.0453641,0.,2.5512765,-3.08616,0. ,-1.9004252,0.,-1.3930958,0.,0.,0.3304933,0.,-5.6178972,0.,-2.6326977, -0.8806482,0.2793496,0.,-3.0209199,0.,-2.9045664,-3.5705408|HyperPolar =0.,0.153473,0.,0.07251,-1.0657518,0.,-23.9331262,0.,-1.5272669,-13.40 86566|PG=CS [SG(H2O1)]|NImag=0||0.01828779,0.,0.73704963,0.,-0.0534965 2,0.42720150,-0.00105415,0.,0.,-0.00068562,0.,-0.41187328,0.20772420,0 .,0.44560030,0.,0.28103874,-0.21879601,0.,-0.24247089,0.20500762,-0.01 723364,0.,0.,0.00173978,0.,0.,0.01549386,0.,-0.32517634,-0.15422769,0. ,-0.03372701,-0.03856785,0.,0.35890336,0.,-0.22754223,-0.20840550,0.,0 .03474669,0.01378839,0.,0.19279554,0.19461711||0.,0.02400173,0.0200841 9,0.,-0.00359800,-0.00122823,0.,-0.02040373,-0.01885596|||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:35:57 2010.