Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/c6_g98/Gau-7678.inp -scrdir=/work1/user/g98scratch/c6_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 7679. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 8-Aug-2005 ********************************************* %chk=c6.chk %mem=30000000 -------------------------------- #p RHF/6-31G(d,p) scfcyc=50 Freq -------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,7=50,38=4/2; 8/6=4,11=11,23=2/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 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; Leave Link 1 at Mon Aug 8 15:50:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------ H2O RHF/6-31G(d,p) (Frequency) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.11352 H 0.75315 0. -0.45408 H -0.75315 0. -0.45408 Leave Link 101 at Mon Aug 8 15:50:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 8 15:50:49 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 0 0.000000 0.000000 0.113519 2 2 H 0 0.753149 0.000000 -0.454076 3 3 H 0 -0.753149 0.000000 -0.454076 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.753149 0.000000 -0.454076 3 1 0 -0.753149 0.000000 -0.454076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943079 0.000000 3 H 0.943079 1.506298 0.000000 Interatomic angles: H2-O1-H3=105.9945 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.000000 0.753149 -0.454076 3 1 0 0.000000 -0.753149 -0.454076 --------------------------------------------------------------------- Rotational constants (GHZ): 876.3354822 442.0183585 293.8182143 Isotopes: O-16,H-1,H-1 Leave Link 202 at Mon Aug 8 15:50:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.137. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 25 basis functions 42 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3291773635 Hartrees. Leave Link 301 at Mon Aug 8 15:50:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 25 RedAO= T NBF= 12 2 4 7 NBsUse= 25 1.00D-04 NBFU= 12 2 4 7 Leave Link 302 at Mon Aug 8 15:50:50 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 8 15:50:51 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) Leave Link 401 at Mon Aug 8 15:50:51 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 487937. IEnd= 4948 IEndB= 4948 NGot= 30000000 MDV= 29945314 LenX= 29945314 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.850905799286732D+02 DIIS: error= 2.82D-01 at cycle 1. T= 2841. Gap= 0.660 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.03D-02 MaxDP=1.96D-01 Cycle 2 Pass 1 IDiag 1: E=-0.853270540283660D+02 Delta-E= -0.236474099693 DIIS: error= 4.61D-02 at cycle 2. Coeff:-0.322D-01-0.968D+00 T= 2644. Gap= 0.785 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.57D-03 MaxDP=5.76D-02 Cycle 3 Pass 1 IDiag 1: E=-0.853471649187533D+02 Delta-E= -0.020110890387 DIIS: error= 2.77D-02 at cycle 3. Coeff: 0.237D-01-0.299D+00-0.725D+00 T= 2321. Gap= 0.724 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.07D-03 MaxDP=2.96D-02 Cycle 4 Pass 1 IDiag 1: E=-0.853523216908784D+02 Delta-E= -0.005156772125 DIIS: error= 3.90D-03 at cycle 4. Coeff:-0.670D-02 0.151D+00 0.264D+00-0.141D+01 T= 1407. Gap= 0.715 NK=0 IS= 1 IE= 25 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.01D-03 MaxDP=9.47D-03 Cycle 5 Pass 1 IDiag 1: E=-0.853527845032613D+02 Delta-E= -0.000462812383 DIIS: error= 6.91D-04 at cycle 5. Coeff:-0.134D-04-0.116D-01-0.478D-02 0.172D+00-0.116D+01 RMSDP=1.45D-04 MaxDP=1.36D-03 Cycle 6 Pass 1 IDiag 1: E=-0.853527920756185D+02 Delta-E= -0.000007572357 DIIS: error= 9.77D-05 at cycle 6. Coeff: 0.205D-03-0.318D-02-0.513D-02 0.206D-01 0.111D+00-0.112D+01 RMSDP=2.38D-05 MaxDP=2.03D-04 Cycle 7 Pass 1 IDiag 1: E=-0.853527923365187D+02 Delta-E= -0.000000260900 DIIS: error= 3.38D-05 at cycle 7. Coeff:-0.876D-04 0.175D-02 0.223D-02-0.150D-01-0.601D-02 0.503D+00 Coeff:-0.149D+01 RMSDP=8.50D-06 MaxDP=8.33D-05 Cycle 8 Pass 1 IDiag 1: E=-0.853527923622545D+02 Delta-E= -0.000000025736 DIIS: error= 2.72D-06 at cycle 8. Coeff: 0.909D-05-0.180D-03-0.236D-03 0.158D-02 0.176D-02-0.726D-01 Coeff: 0.292D+00-0.122D+01 RMSDP=1.17D-06 MaxDP=1.00D-05 Cycle 9 Pass 1 IDiag 1: E=-0.853527923626442D+02 Delta-E= -0.000000000390 DIIS: error= 5.49D-07 at cycle 9. Coeff:-0.123D-05 0.191D-04 0.409D-04-0.208D-03-0.186D-03 0.106D-01 Coeff:-0.539D-01 0.369D+00-0.133D+01 RMSDP=1.86D-07 MaxDP=1.15D-06 Cycle 10 Pass 1 IDiag 1: E=-0.853527923626537D+02 Delta-E= -0.000000000009 DIIS: error= 4.38D-08 at cycle 10. Coeff: 0.861D-07-0.430D-06-0.420D-05 0.102D-04 0.330D-04-0.925D-03 Coeff: 0.599D-02-0.545D-01 0.267D+00-0.122D+01 RMSDP=1.27D-08 MaxDP=8.32D-08 Cycle 11 Pass 1 IDiag 1: E=-0.853527923626537D+02 Delta-E= 0.000000000000 DIIS: error= 5.75D-09 at cycle 11. Coeff:-0.189D-07 0.757D-07 0.102D-05-0.214D-05-0.738D-05 0.192D-03 Coeff:-0.122D-02 0.109D-01-0.551D-01 0.279D+00-0.123D+01 RMSDP=7.21D-10 MaxDP=6.57D-09 SCF Done: E(RHF) = -76.0236149991 A.U. after 11 cycles Convg = 0.7214D-09 -V/T = 2.0021 S**2 = 0.0000 KE= 7.586445310875D+01 PE=-1.992031589945D+02 EE= 3.798591352311D+01 Leave Link 502 at Mon Aug 8 15:50:52 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 25 NBasis= 25 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 25 NOA= 5 NOB= 5 NVA= 20 NVB= 20 Leave Link 801 at Mon Aug 8 15:50:52 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 493130. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Leave Link 1002 at Mon Aug 8 15:50:52 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l1101.exe) Using compressed storage. Will process 3 atoms per pass. Leave Link 1101 at Mon Aug 8 15:50:53 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Mon Aug 8 15:50:53 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 3 atoms at a time, making 1 passes doing MaxLOS=2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=2. Leave Link 1110 at Mon Aug 8 15:50:53 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 493156. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 59 with in-core refinement. Leave Link 1002 at Mon Aug 8 15:50:54 2005, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55726 -1.34643 -0.71393 -0.56823 -0.49759 Alpha virt. eigenvalues -- 0.21533 0.30843 1.01700 1.09292 1.13456 Alpha virt. eigenvalues -- 1.16899 1.29553 1.41159 1.80248 1.82971 Alpha virt. eigenvalues -- 1.93156 2.58243 2.58878 2.84170 2.99732 Alpha virt. eigenvalues -- 3.00651 3.40652 3.74570 3.94508 4.12859 Condensed to atoms (all electrons): 1 2 3 1 O 8.043056 0.313846 0.313846 2 H 0.313846 0.375651 -0.024871 3 H 0.313846 -0.024871 0.375651 Total atomic charges: 1 1 O -0.670748 2 H 0.335374 3 H 0.335374 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 Electronic spatial extent (au): = 18.6785 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.14717876 Tot= 2.14717876 Quadrupole moment (Debye-Ang): XX= -7.13415392 YY= -4.08280200 ZZ= -5.98140389 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.35800747 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.35546860 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.34327057 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.09241259 YYYY= -5.39482643 ZZZZ= -5.95898245 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.02703470 XXZZ= -1.89112297 YYZZ= -1.56799994 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 9.329177363514D+00 E-N=-1.992031589561D+02 KE= 7.586445310875D+01 Symmetry A1 KE= 6.778144223334D+01 Symmetry A2 KE= 3.118398303527D-36 Symmetry B1 KE= 4.540784646213D+00 Symmetry B2 KE= 3.542226229192D+00 Exact polarizability: 2.931 0.000 6.769 0.000 0.000 4.902 Approx polarizability: 2.521 0.000 5.492 0.000 0.000 4.147 Leave Link 601 at Mon Aug 8 15:50:54 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Aug 8 15:50:55 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 8 15:50:55 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Aug 8 15:50:56 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l716.exe) Dipole =-5.29427533D-17 3.46944695D-18-8.44758499D-01 Polarizability= 2.93145354D+00 3.18525233D-16 6.76860574D+00 2.10488394D-16 1.13033820D-15 4.90183594D+00 HyperPolar =-3.06428632D-17 5.25758775D-16-1.85342685D-15 -1.48262123D-14-4.20604074D-01-1.46040049D-15 -1.85151418D+01-8.78692480D-16 7.71482950D-14 -9.44529675D+00 Full mass-weighted force constant matrix: Low frequencies --- -18.9162 -0.0016 -0.0006 -0.0004 24.7697 33.2190 Low frequencies --- 1769.4226 4147.1385 4264.3653 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1769.4226 4147.1385 4264.3653 Red. masses -- 1.0831 1.0448 1.0833 Frc consts -- 1.9979 10.5869 11.6071 IR Inten -- 104.6526 16.2897 57.9915 Raman Activ -- 5.4950 74.5840 36.4431 Depolar -- 0.5223 0.1698 0.7500 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.59 -0.39 0.00 -0.56 0.42 3 1 0.00 0.43 -0.56 0.00 -0.59 -0.39 0.00 -0.56 -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 -- 2.05942 4.08296 6.14237 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 42.05723 21.21341 14.10097 ROTATIONAL CONSTANTS (GHZ) 876.33548 442.01836 293.81821 Zero-point vibrational energy 60895.5 (Joules/Mol) 14.55437 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2545.79 5966.77 6135.44 (KELVIN) Zero-point correction= 0.023194 (Hartree/Particle) Thermal correction to Energy= 0.026028 Thermal correction to Enthalpy= 0.026972 Thermal correction to Gibbs Free Energy= 0.005612 Sum of electronic and zero-point Energies= -76.000421 Sum of electronic and thermal Energies= -75.997587 Sum of electronic and thermal Enthalpies= -75.996643 Sum of electronic and thermal Free Energies= -76.018003 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 16.333 5.990 44.957 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.609 ROTATIONAL 0.889 2.981 10.345 VIBRATIONAL 14.555 0.028 0.004 Q LOG10(Q) LN(Q) TOTAL BOT 0.262314D-02 -2.581179 -5.943384 TOTAL V=0 0.122232D+09 8.087184 18.621428 VIB (BOT) 0.214646D-10 -10.668278 -24.564617 VIB (V=0) 0.100020D+01 0.000085 0.000196 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.300436D+07 6.477751 14.915574 ROTATIONAL 0.406768D+02 1.609347 3.705659 H2O RHF/6-31G(d,p) (Frequency ) IR Spectrum 4 4 1 2 1 7 6 4 6 4 7 9 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X H2O RHF/6-31G(d,p) (Frequency ) Raman Spectrum 4 4 1 2 1 7 6 4 6 4 7 9 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000025998 2 1 -0.000059902 0.000000000 -0.000012999 3 1 0.000059902 0.000000000 -0.000012999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059902 RMS 0.000030167 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) 0.000026( 7) 2 H -0.000060( 2) 0.000000( 5) -0.000013( 8) 3 H 0.000060( 3) 0.000000( 6) -0.000013( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000059902 RMS 0.000030167 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.818827D+00 2 0.000000D+00 -0.242399D-04 3 0.000000D+00 0.000000D+00 0.533434D+00 4 -0.409414D+00 0.000000D+00 0.239037D+00 0.442225D+00 5 0.000000D+00 0.121199D-04 0.000000D+00 0.000000D+00 0.149836D-04 6 0.308555D+00 0.000000D+00 -0.266717D+00 -0.273796D+00 0.000000D+00 7 -0.409414D+00 0.000000D+00 -0.239037D+00 -0.328113D-01 0.000000D+00 8 0.000000D+00 0.121199D-04 0.000000D+00 0.000000D+00 -0.271036D-04 9 -0.308555D+00 0.000000D+00 -0.266717D+00 0.347590D-01 0.000000D+00 6 7 8 9 6 0.249648D+00 7 -0.347590D-01 0.442225D+00 8 0.000000D+00 0.000000D+00 0.149836D-04 9 0.170693D-01 0.273796D+00 0.000000D+00 0.249648D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.818827D+00 2 -0.409414D+00 0.442225D+00 3 -0.409414D+00 -0.328113D-01 0.442225D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.242399D-04 5 0.000000D+00 0.000000D+00 0.000000D+00 0.121199D-04 0.149836D-04 6 0.000000D+00 0.000000D+00 0.000000D+00 0.121199D-04 -0.271036D-04 7 0.000000D+00 0.239037D+00 -0.239037D+00 0.000000D+00 0.000000D+00 8 0.308555D+00 -0.273796D+00 -0.347590D-01 0.000000D+00 0.000000D+00 9 -0.308555D+00 0.347590D-01 0.273796D+00 0.000000D+00 0.000000D+00 6 7 8 9 6 0.149836D-04 7 0.000000D+00 0.533434D+00 8 0.000000D+00 -0.266717D+00 0.249648D+00 9 0.000000D+00 -0.266717D+00 0.170693D-01 0.249648D+00 Leave Link 716 at Mon Aug 8 15:50:56 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.81883 Y1 0.00000 -0.00002 Z1 0.00000 0.00000 0.53343 X2 -0.40941 0.00000 0.23904 0.44222 Y2 0.00000 0.00001 0.00000 0.00000 0.00001 Z2 0.30856 0.00000 -0.26672 -0.27380 0.00000 X3 -0.40941 0.00000 -0.23904 -0.03281 0.00000 Y3 0.00000 0.00001 0.00000 0.00000 -0.00003 Z3 -0.30856 0.00000 -0.26672 0.03476 0.00000 Z2 X3 Y3 Z3 Z2 0.24965 X3 -0.03476 0.44222 Y3 0.00000 0.00000 0.00001 Z3 0.01707 0.27380 0.00000 0.24965 Eigenvalues --- 0.17614 0.92071 1.16567 Angle between quadratic step and forces= 19.25 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000074 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 0.21452 0.00003 0.00000 0.00012 0.00020 0.21472 X2 1.42325 -0.00006 0.00000 -0.00027 -0.00027 1.42297 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.85808 -0.00001 0.00000 -0.00017 -0.00010 -0.85818 X3 -1.42325 0.00006 0.00000 0.00027 0.00027 -1.42297 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.85808 -0.00001 0.00000 -0.00017 -0.00010 -0.85818 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.026396D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 8 15:50:56 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\RHF\6-31G(d,p)\H2O1\\08-Aug-2005\0\\#P RHF/ 6-31G(D,P) SCFCYC=50 FREQ\\H2O RHF/6-31G(d,p) (Frequency)\\0,1\O,0.,0. ,0.113519\H,0.753149,0.,-0.454076\H,-0.753149,0.,-0.454076\\Version=x8 6-Linux-G98RevA.7\State=1-A1\HF=-76.023615\RMSD=7.214e-10\RMSF=3.017e- 05\Dipole=0.,0.,-0.8447585\DipoleDeriv=-0.530107,0.,0.,0.,-0.7875809,0 .,0.,0.,-0.4573096,0.2650535,0.,0.0603506,0.,0.3937904,0.,0.0970199,0. ,0.2286548,0.2650535,0.,-0.0603506,0.,0.3937904,0.,-0.0970199,0.,0.228 6548\Polar=6.7686057,0.,2.9314535,0.,0.,4.9018359\PolarDeriv=0.,0.,0., 4.5480344,0.,0.,0.,0.,0.,0.,1.8370169,0.,5.2664242,0.,-0.0863864,0.,0. ,5.3556118,4.7725316,0.,-0.0231545,-2.2740172,0.,1.0438242,0.,1.348029 2,0.,0.,-0.9185084,0.,-2.6332121,0.,0.0431932,2.3695801,0.,-2.6778059, -4.7725316,0.,0.0231545,-2.2740172,0.,-1.0438242,0.,-1.3480292,0.,0.,- 0.9185084,0.,-2.6332121,0.,0.0431932,-2.3695801,0.,-2.6778059\HyperPol ar=0.,0.,0.,0.,-18.5151418,0.,-0.4206041,0.,0.,-9.4452967\PG=C02V [C2( O1),SGV(H2)]\NImag=0\\0.81882743,0.,-0.00002424,0.,0.,0.53343357,-0.40 941371,0.,0.23903720,0.44222497,0.,0.00001212,0.,0.,0.00001498,0.30855 522,0.,-0.26671679,-0.27379621,0.,0.24964753,-0.40941371,0.,-0.2390372 0,-0.03281126,0.,-0.03475901,0.44222497,0.,0.00001212,0.,0.,-0.0000271 0,0.,0.,0.00001498,-0.30855522,0.,-0.26671679,0.03475901,0.,0.01706925 ,0.27379621,0.,0.24964753\\0.,0.,-0.00002600,0.00005990,0.,0.00001300, -0.00005990,0.,0.00001300\\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98. 3.857u 3.402s 0:07.26 99.8% 0+0k 0+0io 7833pf+0w Files used were: ¹ç·× 2152 -rw-r--r-- 1 user chem 2199552 8·î 8 15:50 c6.chk