Entering Gaussian System, Link 0=/share/apps/g03/g03 Initial command: /share/apps/g03/l1.exe /scr/yono/Gau-12802.inp -scrdir=/scr/yono/ Entering Link 1 = /share/apps/g03/l1.exe PID= 12803. 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 C.02, 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, 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: IA32L-G03RevC.02 12-Jun-2004 20-Apr-2006 ****************************************** %chk=water.chk %mem=6MW %Nproc=1 Will use up to 1 processors via shared memory. --------------- #p HF/3-21g opt --------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Apr 20 03:18:44 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l101.exe) --------------------------- Water geometry optimization --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 R1 H 1 R1 2 A1 Variables: R1 0.96 Constants: A1 109.5 Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Apr 20 03:18:44 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 Thu Apr 20 03:18:45 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.960000 3 1 0 0.904936 0.000000 -0.320455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 0.000000 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 0.110812 2 1 0 0.000000 0.783976 -0.443248 3 1 0 0.000000 -0.783976 -0.443248 --------------------------------------------------------------------- Rotational constants (GHZ): 919.6759591 407.9403280 282.5913753 Leave Link 202 at Thu Apr 20 03:18:45 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l301.exe) Standard basis: 3-21G (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, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571159804 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Apr 20 03:18:46 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Leave Link 302 at Thu Apr 20 03:18:46 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 20 03:18:47 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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 Harris En= -75.6832230729835 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 20 03:18:47 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 424251. IEnd= 18776 IEndB= 18776 NGot= 6291456 MDV= 6285583 LenX= 6285583 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -75.5049567544447 DIIS: error= 1.01D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.5049567544447 IErMin= 1 ErrMin= 1.01D-01 ErrMax= 1.01D-01 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.36D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.620 Goal= None Shift= 0.000 GapD= 0.620 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.94D-02 MaxDP=8.90D-02 OVMax= 1.21D-01 Cycle 2 Pass 1 IDiag 1: E= -75.5494840962620 Delta-E= -0.044527341817 Rises=F Damp=T DIIS: error= 3.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.5494840962620 IErMin= 2 ErrMin= 3.11D-02 ErrMax= 3.11D-02 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 1.36D-01 IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 Coeff-Com: -0.361D+00 0.136D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.249D+00 0.125D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=4.20D-03 MaxDP=2.22D-02 DE=-4.45D-02 OVMax= 2.68D-02 Cycle 3 Pass 1 IDiag 1: E= -75.5856118577584 Delta-E= -0.036127761496 Rises=F Damp=F DIIS: error= 4.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.5856118577584 IErMin= 3 ErrMin= 4.93D-03 ErrMax= 4.93D-03 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 Coeff-Com: 0.105D+00-0.261D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.997D-01-0.248D+00 0.115D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=7.35D-04 MaxDP=4.45D-03 DE=-3.61D-02 OVMax= 2.14D-03 Cycle 4 Pass 1 IDiag 1: E= -75.5858006566348 Delta-E= -0.000188798876 Rises=F Damp=F DIIS: error= 7.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.5858006566348 IErMin= 4 ErrMin= 7.30D-04 ErrMax= 7.30D-04 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 Coeff-Com: -0.297D-01 0.738D-01-0.412D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.294D-01 0.733D-01-0.409D+00 0.137D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=1.01D-03 DE=-1.89D-04 OVMax= 1.50D-03 Cycle 5 Pass 1 IDiag 1: E= -75.5858097761952 Delta-E= -0.000009119560 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.5858097761952 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 5.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.798D-02-0.193D-01 0.100D+00-0.398D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.797D-02-0.192D-01 0.999D-01-0.397D+00 0.131D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=2.30D-04 DE=-9.12D-06 OVMax= 3.00D-04 Cycle 6 Pass 1 IDiag 1: E= -75.5858099676658 Delta-E= -0.000000191471 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.5858099676658 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 9.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.754D-02-0.374D-01 0.158D+00-0.640D+00 0.151D+01 Coeff: -0.316D-02 0.754D-02-0.374D-01 0.158D+00-0.640D+00 0.151D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.29D-05 DE=-1.91D-07 OVMax= 7.56D-05 Cycle 7 Pass 1 IDiag 1: E= -75.5858099771217 Delta-E= -0.000000009456 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.5858099771217 IErMin= 7 ErrMin= 3.69D-06 ErrMax= 3.69D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.342D-03 0.727D-03-0.533D-02 0.499D-01-0.289D+00 Coeff-Com: 0.124D+01 Coeff: 0.154D-03-0.342D-03 0.727D-03-0.533D-02 0.499D-01-0.289D+00 Coeff: 0.124D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=5.75D-06 DE=-9.46D-09 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 1: E= -75.5858099773712 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.5858099773712 IErMin= 8 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.469D-04 0.505D-03-0.146D-02-0.258D-02 0.512D-01 Coeff-Com: -0.324D+00 0.128D+01 Coeff: 0.163D-04-0.469D-04 0.505D-03-0.146D-02-0.258D-02 0.512D-01 Coeff: -0.324D+00 0.128D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.03D-06 DE=-2.50D-10 OVMax= 9.54D-07 Cycle 9 Pass 1 IDiag 1: E= -75.5858099773728 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.5858099773728 IErMin= 9 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 3.74D-15 BMatP= 6.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05-0.927D-06-0.493D-04 0.823D-04 0.125D-02-0.119D-01 Coeff-Com: 0.664D-01-0.283D+00 0.123D+01 Coeff: 0.107D-05-0.927D-06-0.493D-04 0.823D-04 0.125D-02-0.119D-01 Coeff: 0.664D-01-0.283D+00 0.123D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.19D-08 DE=-1.59D-12 OVMax= 8.15D-08 Cycle 10 Pass 1 IDiag 1: E= -75.5858099773728 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.11D-10 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -75.5858099773728 IErMin=10 ErrMin= 7.11D-10 ErrMax= 7.11D-10 EMaxC= 1.00D-01 BMatC= 9.30D-18 BMatP= 3.74D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-07-0.207D-06 0.295D-05-0.749D-05-0.298D-04 0.401D-03 Coeff-Com: -0.246D-02 0.123D-01-0.912D-01 0.108D+01 Coeff: 0.609D-07-0.207D-06 0.295D-05-0.749D-05-0.298D-04 0.401D-03 Coeff: -0.246D-02 0.123D-01-0.912D-01 0.108D+01 Gap= 0.740 Goal= None Shift= 0.000 RMSDP=5.37D-10 MaxDP=1.79D-09 DE= 0.00D+00 OVMax= 3.53D-09 SCF Done: E(RHF) = -75.5858099774 A.U. after 10 cycles Convg = 0.5366D-09 -V/T = 2.0018 S**2 = 0.0000 KE= 7.544716224473D+01 PE=-1.980498356958D+02 EE= 3.785974749333D+01 Leave Link 502 at Thu Apr 20 03:18:48 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/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) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.42410 -1.32206 -0.69197 -0.52705 -0.47640 Alpha virt. eigenvalues -- 0.26331 0.36340 1.22115 1.27317 1.78510 Alpha virt. eigenvalues -- 1.85832 2.02914 3.10431 Condensed to atoms (all electrons): 1 2 3 1 O 8.207310 0.266203 0.266203 2 H 0.266203 0.401327 -0.037389 3 H 0.266203 -0.037389 0.401327 Mulliken atomic charges: 1 1 O -0.739717 2 H 0.369859 3 H 0.369859 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): = 18.5141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3573 Tot= 2.3573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8230 YY= -3.8987 ZZ= -5.9169 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= 1.6475 ZZ= -0.3707 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1675 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3047 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.1844 YYYY= -5.2792 ZZZZ= -5.2029 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8470 XXZZ= -1.6025 YYZZ= -1.4919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157115980396D+00 E-N=-1.980498356960D+02 KE= 7.544716224473D+01 Symmetry A1 KE= 6.747174404574D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.650603187755D+00 Symmetry B2 KE= 3.324815011233D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 20 03:18:49 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Apr 20 03:18:49 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Apr 20 03:18:50 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Apr 20 03:18:50 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l716.exe) Dipole =-6.41711267D-17 6.66133815D-16-9.27447188D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008916843 0.000000000 -0.006301802 2 1 0.002809643 0.000000000 0.005483869 3 1 0.006107200 0.000000000 0.000817933 ------------------------------------------------------------------- Cartesian Forces: Max 0.008916843 RMS 0.004656616 Leave Link 716 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005483869 RMS 0.005358042 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 -- first step. The second derivative matrix: R1 R2 A1 R1 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-2.70471472D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01547072 RMS(Int)= 0.00021186 Iteration 2 RMS(Cart)= 0.00022725 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.00548 0.00000 0.00988 0.00988 1.82402 R2 1.81414 0.00548 0.00000 0.00988 0.00988 1.82402 A1 1.91114 -0.00510 0.00000 -0.03180 -0.03180 1.87933 Item Value Threshold Converged? Maximum Force 0.005484 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.015927 0.001800 NO RMS Displacement 0.015573 0.001200 NO Predicted change in Energy=-1.353991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008428 0.000000 -0.005957 2 1 0 0.006920 0.000000 0.959150 3 1 0 0.906445 0.000000 -0.313648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965229 0.000000 3 H 0.965229 1.558576 0.000000 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 0.113908 2 1 0 0.000000 0.779288 -0.455632 3 1 0 0.000000 -0.779288 -0.455632 --------------------------------------------------------------------- Rotational constants (GHZ): 870.3588941 412.8628875 280.0286679 Leave Link 202 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l301.exe) Standard basis: 3-21G (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, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1113699625 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Leave Link 302 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 424251. IEnd= 18776 IEndB= 18776 NGot= 6291456 MDV= 6285583 LenX= 6285583 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -75.5858838188246 DIIS: error= 1.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.5858838188246 IErMin= 1 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 5.38D-05 BMatP= 5.38D-05 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.737 Goal= None Shift= 0.000 GapD= 0.737 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.30D-04 MaxDP=3.22D-03 OVMax= 2.98D-03 Cycle 2 Pass 1 IDiag 1: E= -75.5859474622930 Delta-E= -0.000063643468 Rises=F Damp=F DIIS: error= 7.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.5859474622930 IErMin= 2 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 5.38D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.330D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.327D-01 0.967D+00 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=8.49D-04 DE=-6.36D-05 OVMax= 8.27D-04 Cycle 3 Pass 1 IDiag 1: E= -75.5859543242176 Delta-E= -0.000006861925 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.5859543242176 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 7.16D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.920D-01 0.147D+00 0.945D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.917D-01 0.146D+00 0.945D+00 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=5.77D-04 DE=-6.86D-06 OVMax= 7.03D-04 Cycle 4 Pass 1 IDiag 1: E= -75.5859556845563 Delta-E= -0.000001360339 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.5859556845563 IErMin= 4 ErrMin= 6.67D-05 ErrMax= 6.67D-05 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 8.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.126D+00-0.242D+00 0.134D+01 Coeff: 0.307D-01-0.126D+00-0.242D+00 0.134D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=1.89D-04 DE=-1.36D-06 OVMax= 2.94D-04 Cycle 5 Pass 1 IDiag 1: E= -75.5859558285174 Delta-E= -0.000000143961 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.5859558285174 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 5.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.335D-01 0.362D-01-0.442D+00 0.138D+01 Coeff: -0.551D-02 0.335D-01 0.362D-01-0.442D+00 0.138D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=9.19D-06 MaxDP=4.06D-05 DE=-1.44D-07 OVMax= 6.11D-05 Cycle 6 Pass 1 IDiag 1: E= -75.5859558343886 Delta-E= -0.000000005871 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.5859558343886 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-03-0.647D-02-0.712D-02 0.114D+00-0.477D+00 0.138D+01 Coeff: 0.834D-03-0.647D-02-0.712D-02 0.114D+00-0.477D+00 0.138D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=9.71D-07 MaxDP=3.90D-06 DE=-5.87D-09 OVMax= 5.94D-06 Cycle 7 Pass 1 IDiag 1: E= -75.5859558344939 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.5859558344939 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.151D-02 0.177D-02-0.283D-01 0.122D+00-0.385D+00 Coeff-Com: 0.129D+01 Coeff: -0.189D-03 0.151D-02 0.177D-02-0.283D-01 0.122D+00-0.385D+00 Coeff: 0.129D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.49D-07 DE=-1.05D-10 OVMax= 1.78D-07 Cycle 8 Pass 1 IDiag 1: E= -75.5859558344942 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.5859558344942 IErMin= 8 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 2.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.190D-03-0.204D-03 0.348D-02-0.155D-01 0.499D-01 Coeff-Com: -0.207D+00 0.117D+01 Coeff: 0.229D-04-0.190D-03-0.204D-03 0.348D-02-0.155D-01 0.499D-01 Coeff: -0.207D+00 0.117D+01 Gap= 0.739 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=2.32D-08 DE=-3.55D-13 OVMax= 2.64D-08 SCF Done: E(RHF) = -75.5859558345 A.U. after 8 cycles Convg = 0.5176D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 7.543041592156D+01 PE=-1.979405631972D+02 EE= 3.781282147862D+01 Leave Link 502 at Thu Apr 20 03:18:51 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l716.exe) Dipole =-6.33614576D-17-2.22044605D-16-9.39215768D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001219081 0.000000000 -0.000861561 2 1 -0.000111727 0.000000000 0.001451350 3 1 0.001330808 0.000000000 -0.000589789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451350 RMS 0.000847627 Leave Link 716 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001449390 RMS 0.001191905 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 3.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.50872 R2 -0.04601 0.50872 A1 0.01690 0.01690 0.17850 Eigenvalues --- 0.17651 0.46470 0.55473 RFO step: Lambda=-7.46595153D-06. Quartic linear search produced a step of 0.08296. Iteration 1 RMS(Cart)= 0.00246834 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82402 0.00145 0.00082 0.00228 0.00310 1.82712 R2 1.82402 0.00145 0.00082 0.00228 0.00310 1.82712 A1 1.87933 0.00025 -0.00264 0.00345 0.00081 1.88014 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-4.595325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008784 0.000000 -0.006208 2 1 0 0.006200 0.000000 0.960546 3 1 0 0.907520 0.000000 -0.314792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966870 0.000000 3 H 0.966870 1.561686 0.000000 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 0.114039 2 1 0 0.000000 0.780843 -0.456155 3 1 0 0.000000 -0.780843 -0.456155 --------------------------------------------------------------------- Rotational constants (GHZ): 868.3656055 411.2202547 279.0664828 Leave Link 202 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l301.exe) Standard basis: 3-21G (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, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0958067037 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Leave Link 302 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 20 03:18:52 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 424251. IEnd= 18776 IEndB= 18776 NGot= 6291456 MDV= 6285583 LenX= 6285583 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -75.5859575621138 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.5859575621138 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=2.53D-04 OVMax= 4.20D-04 Cycle 2 Pass 1 IDiag 1: E= -75.5859594018845 Delta-E= -0.000001839771 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.5859594018845 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.975D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.974D-01 0.903D+00 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.39D-04 DE=-1.84D-06 OVMax= 9.30D-05 Cycle 3 Pass 1 IDiag 1: E= -75.5859595659926 Delta-E= -0.000000164108 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.5859595659926 IErMin= 3 ErrMin= 4.38D-05 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-01 0.139D+00 0.933D+00 Coeff: -0.719D-01 0.139D+00 0.933D+00 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.13D-05 DE=-1.64D-07 OVMax= 8.99D-05 Cycle 4 Pass 1 IDiag 1: E= -75.5859595939628 Delta-E= -0.000000027970 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.5859595939628 IErMin= 4 ErrMin= 9.65D-06 ErrMax= 9.65D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.957D-01-0.261D+00 0.133D+01 Coeff: 0.227D-01-0.957D-01-0.261D+00 0.133D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=2.34D-05 DE=-2.80D-08 OVMax= 3.69D-05 Cycle 5 Pass 1 IDiag 1: E= -75.5859595963861 Delta-E= -0.000000002423 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.5859595963861 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.215D-01 0.475D-01-0.443D+00 0.138D+01 Coeff: -0.389D-02 0.215D-01 0.475D-01-0.443D+00 0.138D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=6.31D-06 DE=-2.42D-09 OVMax= 9.15D-06 Cycle 6 Pass 1 IDiag 1: E= -75.5859595965108 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.5859595965108 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-03-0.511D-02-0.122D-01 0.150D+00-0.607D+00 0.147D+01 Coeff: 0.820D-03-0.511D-02-0.122D-01 0.150D+00-0.607D+00 0.147D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=7.48D-07 DE=-1.25D-10 OVMax= 1.03D-06 Cycle 7 Pass 1 IDiag 1: E= -75.5859595965141 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.5859595965141 IErMin= 7 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 4.20D-15 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.908D-03 0.217D-02-0.287D-01 0.119D+00-0.315D+00 Coeff-Com: 0.122D+01 Coeff: -0.137D-03 0.908D-03 0.217D-02-0.287D-01 0.119D+00-0.315D+00 Coeff: 0.122D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=4.45D-08 DE=-3.30D-12 OVMax= 6.67D-08 Cycle 8 Pass 1 IDiag 1: E= -75.5859595965141 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.30D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.5859595965141 IErMin= 8 ErrMin= 3.30D-09 ErrMax= 3.30D-09 EMaxC= 1.00D-01 BMatC= 7.74D-17 BMatP= 4.20D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.993D-04-0.211D-03 0.299D-02-0.128D-01 0.353D-01 Coeff-Com: -0.233D+00 0.121D+01 Coeff: 0.138D-04-0.993D-04-0.211D-03 0.299D-02-0.128D-01 0.353D-01 Coeff: -0.233D+00 0.121D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=1.50D-09 MaxDP=6.49D-09 DE=-1.42D-14 OVMax= 9.39D-09 SCF Done: E(RHF) = -75.5859595965 A.U. after 8 cycles Convg = 0.1502D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 7.542405605692D+01 PE=-1.979067123350D+02 EE= 3.780088997793D+01 Leave Link 502 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l716.exe) Dipole =-6.34953764D-17 2.22044605D-16-9.39014588D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000103279 0.000000000 0.000072990 2 1 0.000094402 0.000000000 -0.000243139 3 1 -0.000197681 0.000000000 0.000170149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243139 RMS 0.000129979 Leave Link 716 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241647 RMS 0.000222825 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.19D-01 RLast= 4.46D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54421 R2 -0.01052 0.54421 A1 0.04476 0.04476 0.18299 Eigenvalues --- 0.17192 0.54477 0.55473 RFO step: Lambda=-7.93045783D-08. Quartic linear search produced a step of -0.15244. Iteration 1 RMS(Cart)= 0.00062723 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82712 -0.00024 -0.00047 0.00008 -0.00039 1.82673 R2 1.82712 -0.00024 -0.00047 0.00008 -0.00039 1.82673 A1 1.88014 -0.00018 -0.00012 -0.00067 -0.00079 1.87935 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000223 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.643168D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9669 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9669 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 107.724 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.013 Angstoms. Leave Link 103 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008784 0.000000 -0.006208 2 1 0 0.006200 0.000000 0.960546 3 1 0 0.907520 0.000000 -0.314792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966870 0.000000 3 H 0.966870 1.561686 0.000000 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 0.114039 2 1 0 0.000000 0.780843 -0.456155 3 1 0 0.000000 -0.780843 -0.456155 --------------------------------------------------------------------- Rotational constants (GHZ): 868.3656055 411.2202547 279.0664828 Leave Link 202 at Thu Apr 20 03:18:53 2006, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps/g03/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) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.42722 -1.32082 -0.68549 -0.52972 -0.47720 Alpha virt. eigenvalues -- 0.26101 0.36028 1.20679 1.27615 1.78399 Alpha virt. eigenvalues -- 1.86332 2.02494 3.10312 Condensed to atoms (all electrons): 1 2 3 1 O 8.204789 0.264045 0.264045 2 H 0.264045 0.407901 -0.038386 3 H 0.264045 -0.038386 0.407901 Mulliken atomic charges: 1 1 O -0.732879 2 H 0.366440 3 H 0.366440 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): = 18.6219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3867 Tot= 2.3867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8385 YY= -3.9696 ZZ= -5.8833 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2747 YY= 1.5942 ZZ= -0.3195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1871 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3030 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2237 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2015 YYYY= -5.4008 ZZZZ= -5.2848 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8626 XXZZ= -1.6232 YYZZ= -1.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.095806703666D+00 E-N=-1.979067123465D+02 KE= 7.542405605692D+01 Symmetry A1 KE= 6.745529614983D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.655862952861D+00 Symmetry B2 KE= 3.312896954234D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 20 03:18:54 2006, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps/g03/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,R1 H,1,R1,2,A1 Variables: R1=0.9668696 Constants: A1=107.72404909 1\1\GINC-COMPUTE-7-0\FOpt\RHF\3-21G\H2O1\YONO\20-Apr-2006\0\\#P HF/3-2 1G OPT\\Water geometry optimization\\0,1\O,-0.093128776,0.,-0.06581691 17\H,-0.0781447385,0.,0.9009365746\H,0.8231749464,0.,-0.3744012812\\Ve rsion=IA32L-G03RevC.02\State=1-A1\HF=-75.5859596\RMSD=1.502e-09\RMSF=1 .300e-04\Dipole=0.7668383,0.,0.5419478\PG=C02V [C2(O1),SGV(H2)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Apr 20 03:18:54 2006.