Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_1/Gau-23795.inp -scrdir=/work1/user/g98scratch/d5_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23796. 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 3-Feb-2006 ********************************************* %mem=30000000 ---------------------------------- #p UMP2/cc-pVTZ scfcyc=50 Opt Freq ---------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=2,16=2/1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Fri Feb 3 10:47:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) --------------- OH UMP2/cc-pVTZ --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 r1 Variables: r1 1. Leave Link 101 at Fri Feb 3 10:47:59 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. 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 Fri Feb 3 10:47:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/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 1.000000 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.111111 2 1 0 0.000000 0.000000 -0.888889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 533.0514014 533.0514014 Isotopes: O-16,H-1 Leave Link 202 at Fri Feb 3 10:47:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions 72 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.2334179920 Hartrees. Leave Link 301 at Fri Feb 3 10:47:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 44 RedAO= T NBF= 20 4 10 10 NBsUse= 44 1.00D-04 NBFU= 20 4 10 10 Leave Link 302 at Fri Feb 3 10:48:00 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:48:01 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PI) (PI) (PI) Beta Orbitals: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PI) (PI) (PI) of initial guess= 0.7523 Leave Link 401 at Fri Feb 3 10:48:01 2006, 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. UHF open 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 and R2 integrals in memory in canonical form, NReq= 2778171. IEnd= 11257 IEndB= 11257 NGot= 30000000 MDV= 28366980 LenX= 28366980 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.793915661613263D+02 DIIS: error= 3.04D-01 at cycle 1. T= 2885. Gap= 0.633 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2885. Gap= 0.596 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.07D-02 MaxDP=2.28D-01 Cycle 2 Pass 1 IDiag 1: E=-0.796399794093968D+02 Delta-E= -0.248413248071 DIIS: error= 4.45D-02 at cycle 2. Coeff: 0.709D-01-0.107D+01 T= 2685. Gap= 0.731 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=4.5D-11 T= 2685. Gap= 0.637 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.83D-03 MaxDP=2.56D-02 Cycle 3 Pass 1 IDiag 1: E=-0.796493147809075D+02 Delta-E= -0.009335371511 DIIS: error= 2.05D-02 at cycle 3. Coeff: 0.184D-01-0.197D+00-0.821D+00 T= 2343. Gap= 0.698 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2343. Gap= 0.628 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.67D-04 MaxDP=9.43D-03 Cycle 4 Pass 1 IDiag 1: E=-0.796504712414612D+02 Delta-E= -0.001156460554 DIIS: error= 6.60D-03 at cycle 4. Coeff:-0.712D-02 0.121D+00 0.104D+00-0.122D+01 T= 1359. Gap= 0.696 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 1359. Gap= 0.624 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.20D-04 MaxDP=3.67D-03 Cycle 5 Pass 1 IDiag 1: E=-0.796507691423419D+02 Delta-E= -0.000297900881 DIIS: error= 2.01D-03 at cycle 5. Coeff:-0.718D-03-0.393D-02 0.766D-01 0.136D+00-0.121D+01 T= 819. Gap= 0.694 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 819. Gap= 0.623 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.57D-05 MaxDP=1.50D-03 Cycle 6 Pass 1 IDiag 1: E=-0.796507878218726D+02 Delta-E= -0.000018679531 DIIS: error= 1.92D-04 at cycle 6. Coeff: 0.296D-03-0.367D-02-0.577D-02 0.286D-01 0.632D-01-0.108D+01 RMSDP=9.24D-06 MaxDP=1.66D-04 Cycle 7 Pass 1 IDiag 1: E=-0.796507880509749D+02 Delta-E= -0.000000229102 DIIS: error= 5.95D-05 at cycle 7. Coeff:-0.752D-04 0.105D-02 0.731D-03-0.975D-02-0.844D-02 0.400D+00 Coeff:-0.138D+01 RMSDP=3.02D-06 MaxDP=5.63D-05 Cycle 8 Pass 1 IDiag 1: E=-0.796507880794479D+02 Delta-E= -0.000000028473 DIIS: error= 2.21D-05 at cycle 8. Coeff: 0.265D-04-0.388D-03-0.124D-03 0.444D-02 0.157D-02-0.203D+00 Coeff: 0.102D+01-0.183D+01 RMSDP=1.68D-06 MaxDP=2.80D-05 Cycle 9 Pass 1 IDiag 1: E=-0.796507880858235D+02 Delta-E= -0.000000006376 DIIS: error= 6.04D-06 at cycle 9. Coeff:-0.141D-04 0.216D-03 0.737D-04-0.274D-02-0.120D-03 0.119D+00 Coeff:-0.671D+00 0.139D+01-0.184D+01 RMSDP=6.18D-07 MaxDP=1.11D-05 Cycle 10 Pass 1 IDiag 1: E=-0.796507880865868D+02 Delta-E= -0.000000000763 DIIS: error= 2.61D-06 at cycle 10. Coeff: 0.573D-05-0.848D-04-0.612D-04 0.119D-02 0.238D-03-0.548D-01 Coeff: 0.330D+00-0.736D+00 0.139D+01-0.193D+01 RMSDP=3.00D-07 MaxDP=5.27D-06 Cycle 11 Pass 1 IDiag 1: E=-0.796507880867225D+02 Delta-E= -0.000000000136 DIIS: error= 6.68D-07 at cycle 11. Coeff:-0.157D-05 0.209D-04 0.385D-04-0.344D-03-0.407D-03 0.196D-01 Coeff:-0.116D+00 0.262D+00-0.568D+00 0.107D+01-0.167D+01 RMSDP=7.09D-08 MaxDP=1.08D-06 Cycle 12 Pass 1 IDiag 1: E=-0.796507880867302D+02 Delta-E= -0.000000000008 DIIS: error= 1.83D-07 at cycle 12. Coeff: 0.338D-06-0.374D-05-0.151D-04 0.711D-04 0.198D-03-0.526D-02 Coeff: 0.304D-01-0.692D-01 0.159D+00-0.329D+00 0.655D+00-0.144D+01 RMSDP=9.02D-09 MaxDP=1.64D-07 SCF Done: E(UHF) = -75.4173700947 A.U. after 12 cycles Convg = 0.9022D-08 -V/T = 2.0010 S**2 = 0.7565 KE= 7.533921901916D+01 PE=-1.878177261171D+02 EE= 3.282771901124D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7565, after 0.7500 Leave Link 502 at Fri Feb 3 10:48:02 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 Leave Link 801 at Fri Feb 3 10:48:02 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 433 MDisk= 4 MDiskD= 4 W3Min= 22000 MinDsk= 84025 NBas6D= 50 NBas2D= 1380 NTT= 1275 LenExt= 27985808 MDV= 29985808 MDiskM= 2798 NBas2p= 1380 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=2 Pass 1: I= 2 to 5. IMap= 1 2 3 4 JobTyp=3 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7026411802D-02 E2= -0.3213543437D-01 alpha-beta T2 = 0.3353398508D-01 E2= -0.1536462562D+00 beta-beta T2 = 0.3530921791D-02 E2= -0.1483217193D-01 The integrals were generated 2 times. (S**2,0)= 0.75650D+00 (S**2,1)= 0.75104D+00 E(PUHF)= -0.75420636648D+02 E(PMP2)= -0.75619882897D+02 ANorm= 0.1021807868D+01 E2 = -0.2006138625D+00 EUMP2 = -0.75617983957261D+02 Leave Link 906 at Fri Feb 3 10:48:07 2006, MaxMem= 30000000 cpu: 4.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 2777160. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:48:07 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?B) (?B) (SG) (?C) (?B) (?B) (?C) (?C) (?C) (?C) (PI) (PI) (SG) (PI) (PI) (?C) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.63294 -1.37483 -0.66776 -0.65067 -0.55442 Alpha virt. eigenvalues -- 0.13957 0.53603 0.69202 0.71540 0.76111 Alpha virt. eigenvalues -- 0.86264 0.88134 1.09110 1.45469 1.67647 Alpha virt. eigenvalues -- 1.67701 1.98162 2.02743 2.15978 2.75096 Alpha virt. eigenvalues -- 3.46684 3.46699 3.70087 3.73469 3.95989 Alpha virt. eigenvalues -- 3.99030 4.01263 4.36348 4.41300 4.64856 Alpha virt. eigenvalues -- 5.08474 5.51434 5.51437 5.75185 5.75277 Alpha virt. eigenvalues -- 6.65649 6.65663 6.69593 6.75573 6.79068 Alpha virt. eigenvalues -- 6.98229 7.03699 7.44962 10.53558 Beta occ. eigenvalues -- -20.59344 -1.21550 -0.62526 -0.50824 Beta virt. eigenvalues -- 0.11425 0.14860 0.54411 0.70514 0.77731 Beta virt. eigenvalues -- 0.87106 0.87868 0.89049 1.12688 1.47248 Beta virt. eigenvalues -- 1.75813 1.75934 2.03557 2.05507 2.17801 Beta virt. eigenvalues -- 2.75811 3.47279 3.47281 3.73830 3.75123 Beta virt. eigenvalues -- 3.99630 4.01249 4.01776 4.42573 4.43696 Beta virt. eigenvalues -- 4.67192 5.11488 5.57484 5.57484 5.79389 Beta virt. eigenvalues -- 5.79392 6.75552 6.75573 6.77392 6.77620 Beta virt. eigenvalues -- 6.81499 7.03981 7.04809 7.47960 10.56816 Condensed to atoms (all electrons): 1 2 1 O 7.956355 0.304296 2 H 0.304296 0.435053 Total atomic charges: 1 1 O -0.260651 2 H 0.260651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 O 1.054421 -0.008188 2 H -0.008188 -0.038045 Total atomic spin densities: 1 1 O 1.046233 2 H -0.046233 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.06095 -36.94741 -13.18376 -12.32433 2 H -0.02490 -111.29517 -39.71289 -37.12407 Electronic spatial extent (au): = 15.2753 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.80857168 Tot= 1.80857168 Quadrupole moment (Debye-Ang): XX= -5.33491708 YY= -6.56931160 ZZ= -4.37214108 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -2.16516668 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.15090575 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.24242600 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.48061025 YYYY= -5.04699007 ZZZZ= -4.92585121 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.42099264 XXZZ= -1.69173932 YYZZ= -1.97988467 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 4.233417992000D+00 E-N=-1.878177261131D+02 KE= 7.533921901916D+01 Symmetry A1 KE= 3.416100908027D+01 Symmetry A2 KE= 1.665285547264D-65 Symmetry B1 KE= 2.514825007360D+00 Symmetry B2 KE= 2.406130302211D+00 Leave Link 601 at Fri Feb 3 10:48:08 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:48:09 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:48:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:48:10 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 0.00000000D+00-3.16282664D-33-6.77337163D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.028914082 2 1 0.000000000 0.000000000 -0.028914082 ------------------------------------------------------------------- Cartesian Forces: Max 0.028914082 RMS 0.016693553 Leave Link 716 at Fri Feb 3 10:48:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028914082 RMS 0.028914082 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 R1 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.74670182D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04271637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.02891 0.00000 -0.06041 -0.06041 1.82932 Item Value Threshold Converged? Maximum Force 0.028914 0.000450 NO RMS Force 0.028914 0.000300 NO Maximum Displacement 0.030205 0.001800 NO RMS Displacement 0.042716 0.001200 NO Predicted change in Energy=-8.701637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:48:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.095127 2 1 0 0.000000 0.000000 0.872905 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.107559 2 1 0 0.000000 0.000000 -0.860473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 568.8389627 568.8389627 Isotopes: O-16,H-1 Leave Link 202 at Fri Feb 3 10:48:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions 72 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3732194844 Hartrees. Leave Link 301 at Fri Feb 3 10:48:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 44 RedAO= T NBF= 20 4 10 10 NBsUse= 44 1.00D-04 NBFU= 20 4 10 10 Leave Link 302 at Fri Feb 3 10:48:11 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:48:12 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?B) (?B) (SG) (?C) (?B) (?B) (?C) (?C) (?C) (?C) (PI) (PI) (SG) (PI) (PI) (?C) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) of initial guess= 0.7564 Leave Link 401 at Fri Feb 3 10:48:12 2006, MaxMem= 30000000 cpu: 0.0 (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. UHF open 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 and R2 integrals in memory in canonical form, NReq= 2778171. IEnd= 11257 IEndB= 11257 NGot= 30000000 MDV= 28366980 LenX= 28366980 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.797922349363243D+02 DIIS: error= 6.47D-03 at cycle 1. T= 576. Gap= 0.702 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 576. Gap= 0.623 NK=0 IS= 1 IE= 44 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.37D-04 MaxDP=2.41D-03 Cycle 2 Pass 1 IDiag 1: E=-0.797925158667136D+02 Delta-E= -0.000280930389 DIIS: error= 1.82D-03 at cycle 2. Coeff: 0.260D-01-0.103D+01 T= 412. Gap= 0.699 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 412. Gap= 0.623 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.36D-05 MaxDP=9.36D-04 Cycle 3 Pass 1 IDiag 1: E=-0.797925350725887D+02 Delta-E= -0.000019205875 DIIS: error= 1.07D-03 at cycle 3. Coeff: 0.431D-01-0.135D+00-0.908D+00 T= 138. Gap= 0.699 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 138. Gap= 0.623 NK=4 IS= 1 IE= 9 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.45D-05 MaxDP=3.20D-04 Cycle 4 Pass 1 IDiag 1: E=-0.797925382545348D+02 Delta-E= -0.000003181946 DIIS: error= 2.46D-04 at cycle 4. Coeff:-0.504D-02 0.103D+00 0.418D-01-0.114D+01 RMSDP=1.48D-05 MaxDP=1.85D-04 Cycle 5 Pass 1 IDiag 1: E=-0.797925389519947D+02 Delta-E= -0.000000697460 DIIS: error= 1.43D-04 at cycle 5. Coeff:-0.292D-02-0.102D-01 0.880D-01 0.295D+00-0.137D+01 RMSDP=7.45D-06 MaxDP=1.19D-04 Cycle 6 Pass 1 IDiag 1: E=-0.797925391064422D+02 Delta-E= -0.000000154447 DIIS: error= 5.31D-05 at cycle 6. Coeff: 0.313D-02-0.837D-02-0.805D-01-0.761D-01 0.119D+01-0.203D+01 RMSDP=5.07D-06 MaxDP=1.00D-04 Cycle 7 Pass 1 IDiag 1: E=-0.797925391520657D+02 Delta-E= -0.000000045624 DIIS: error= 1.82D-05 at cycle 7. Coeff:-0.130D-02 0.575D-02 0.314D-01 0.198D-02-0.449D+00 0.108D+01 Coeff:-0.166D+01 RMSDP=1.51D-06 MaxDP=2.78D-05 Cycle 8 Pass 1 IDiag 1: E=-0.797925391552998D+02 Delta-E= -0.000000003234 DIIS: error= 1.78D-06 at cycle 8. Coeff: 0.251D-03-0.107D-02-0.682D-02-0.214D-02 0.107D+00-0.270D+00 Coeff: 0.523D+00-0.135D+01 RMSDP=1.56D-07 MaxDP=3.55D-06 Cycle 9 Pass 1 IDiag 1: E=-0.797925391553311D+02 Delta-E= -0.000000000031 DIIS: error= 2.52D-07 at cycle 9. Coeff:-0.489D-04 0.216D-03 0.133D-02 0.766D-03-0.222D-01 0.570D-01 Coeff:-0.117D+00 0.360D+00-0.128D+01 RMSDP=1.48D-08 MaxDP=2.02D-07 Cycle 10 Pass 1 IDiag 1: E=-0.797925391553315D+02 Delta-E= 0.000000000000 DIIS: error= 6.96D-08 at cycle 10. Coeff: 0.157D-04-0.682D-04-0.422D-03-0.347D-03 0.743D-02-0.189D-01 Coeff: 0.394D-01-0.128D+00 0.585D+00-0.148D+01 RMSDP=3.13D-09 MaxDP=6.72D-08 SCF Done: E(UHF) = -75.4193196709 A.U. after 10 cycles Convg = 0.3129D-08 -V/T = 2.0003 S**2 = 0.7560 KE= 7.539567654826D+01 PE=-1.881210379115D+02 EE= 3.293282220788D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7560, after 0.7500 Leave Link 502 at Fri Feb 3 10:48:12 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 Leave Link 801 at Fri Feb 3 10:48:12 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 433 MDisk= 4 MDiskD= 4 W3Min= 22000 MinDsk= 84025 NBas6D= 50 NBas2D= 1380 NTT= 1275 LenExt= 27985808 MDV= 29985808 MDiskM= 2798 NBas2p= 1380 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=2 Pass 1: I= 2 to 5. IMap= 1 2 3 4 JobTyp=3 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6923102311D-02 E2= -0.3201479275D-01 alpha-beta T2 = 0.3275060870D-01 E2= -0.1528152330D+00 beta-beta T2 = 0.3455978062D-02 E2= -0.1475720577D-01 The integrals were generated 2 times. (S**2,0)= 0.75603D+00 (S**2,1)= 0.75076D+00 E(PUHF)= -0.75422527735D+02 E(PMP2)= -0.75620714871D+02 ANorm= 0.1021337206D+01 E2 = -0.1995872315D+00 EUMP2 = -0.75618906902432D+02 Leave Link 906 at Fri Feb 3 10:48:17 2006, MaxMem= 30000000 cpu: 4.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 2777160. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:48:18 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:48:19 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:48:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:48:20 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 0.00000000D+00 1.99045072D-33-6.69733824D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000610759 2 1 0.000000000 0.000000000 -0.000610759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610759 RMS 0.000352622 Leave Link 716 at Fri Feb 3 10:48:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610759 RMS 0.000610759 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 information from points 1 2 Trust test= 1.06D+00 RLast= 6.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.46852 Eigenvalues --- 0.46852 RFO step: Lambda=-4.22838847D-18. Quartic linear search produced a step of 0.01938. Iteration 1 RMS(Cart)= 0.00082780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82932 -0.00061 -0.00117 0.00000 -0.00117 1.82815 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.210558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:48:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.107249 2 1 0 0.000000 0.000000 0.860163 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.107490 2 1 0 0.000000 0.000000 -0.859923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 569.5677300 569.5677300 Isotopes: O-16,H-1 Leave Link 202 at Fri Feb 3 10:48:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions 72 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3760199601 Hartrees. Leave Link 301 at Fri Feb 3 10:48:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 44 RedAO= T NBF= 20 4 10 10 NBsUse= 44 1.00D-04 NBFU= 20 4 10 10 Leave Link 302 at Fri Feb 3 10:48:21 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:48:21 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?C) (?C) (SG) (SG) (?C) (?C) (DLTA) (DLTA) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (?D) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?D) (?D) (?D) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) of initial guess= 0.7560 Leave Link 401 at Fri Feb 3 10:48:21 2006, MaxMem= 30000000 cpu: 0.0 (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. UHF open 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 and R2 integrals in memory in canonical form, NReq= 2778171. IEnd= 11257 IEndB= 11257 NGot= 30000000 MDV= 28366980 LenX= 28366980 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.797953597909182D+02 DIIS: error= 1.30D-04 at cycle 1. RMSDP=4.68D-06 MaxDP=4.74D-05 Cycle 2 Pass 1 IDiag 1: E=-0.797953599013811D+02 Delta-E= -0.000000110463 DIIS: error= 3.49D-05 at cycle 2. Coeff: 0.312D-01-0.103D+01 RMSDP=1.42D-06 MaxDP=1.78D-05 Cycle 3 Pass 1 IDiag 1: E=-0.797953599085148D+02 Delta-E= -0.000000007134 DIIS: error= 2.03D-05 at cycle 3. Coeff: 0.410D-01-0.136D+00-0.905D+00 RMSDP=4.60D-07 MaxDP=5.92D-06 Cycle 4 Pass 1 IDiag 1: E=-0.797953599096469D+02 Delta-E= -0.000000001132 DIIS: error= 4.75D-06 at cycle 4. Coeff:-0.488D-02 0.101D+00 0.302D-01-0.113D+01 RMSDP=2.75D-07 MaxDP=3.49D-06 Cycle 5 Pass 1 IDiag 1: E=-0.797953599098881D+02 Delta-E= -0.000000000241 DIIS: error= 2.66D-06 at cycle 5. Coeff:-0.271D-02-0.819D-02 0.880D-01 0.272D+00-0.135D+01 RMSDP=1.35D-07 MaxDP=2.08D-06 Cycle 6 Pass 1 IDiag 1: E=-0.797953599099392D+02 Delta-E= -0.000000000051 DIIS: error= 9.47D-07 at cycle 6. Coeff: 0.287D-02-0.865D-02-0.775D-01-0.680D-01 0.116D+01-0.200D+01 RMSDP=9.06D-08 MaxDP=1.80D-06 Cycle 7 Pass 1 IDiag 1: E=-0.797953599099543D+02 Delta-E= -0.000000000015 DIIS: error= 3.54D-07 at cycle 7. Coeff:-0.125D-02 0.591D-02 0.312D-01 0.958D-03-0.458D+00 0.112D+01 Coeff:-0.170D+01 RMSDP=2.96D-08 MaxDP=5.35D-07 Cycle 8 Pass 1 IDiag 1: E=-0.797953599099556D+02 Delta-E= -0.000000000001 DIIS: error= 3.50D-08 at cycle 8. Coeff: 0.244D-03-0.113D-02-0.681D-02-0.197D-02 0.109D+00-0.287D+00 Coeff: 0.546D+00-0.136D+01 RMSDP=3.18D-09 MaxDP=7.30D-08 SCF Done: E(UHF) = -75.4193399499 A.U. after 8 cycles Convg = 0.3179D-08 -V/T = 2.0003 S**2 = 0.7560 KE= 7.539683768519D+01 PE=-1.881271076420D+02 EE= 3.293491004687D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7560, after 0.7500 Leave Link 502 at Fri Feb 3 10:48:22 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 Leave Link 801 at Fri Feb 3 10:48:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 433 MDisk= 4 MDiskD= 4 W3Min= 22000 MinDsk= 84025 NBas6D= 50 NBas2D= 1380 NTT= 1275 LenExt= 27985808 MDV= 29985808 MDiskM= 2798 NBas2p= 1380 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=2 Pass 1: I= 2 to 5. IMap= 1 2 3 4 JobTyp=3 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6921071843D-02 E2= -0.3201241708D-01 alpha-beta T2 = 0.3273576730D-01 E2= -0.1527991910D+00 beta-beta T2 = 0.3454525815D-02 E2= -0.1475570185D-01 The integrals were generated 2 times. (S**2,0)= 0.75602D+00 (S**2,1)= 0.75075D+00 E(PUHF)= -0.75422546997D+02 E(PMP2)= -0.75620713668D+02 ANorm= 0.1021328236D+01 E2 = -0.1995673100D+00 EUMP2 = -0.75618907259824D+02 Leave Link 906 at Fri Feb 3 10:48:27 2006, MaxMem= 30000000 cpu: 4.7 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 2777160. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:48:27 2006, MaxMem= 30000000 cpu: 0.6 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:48:28 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:48:28 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:48:29 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 0.00000000D+00-1.80558118D-33-6.69584511D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000001057 2 1 0.000000000 0.000000000 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000610 Leave Link 716 at Fri Feb 3 10:48:29 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001057 RMS 0.000001057 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 information from points 3 Trust test= 1.11D+00 RLast= 1.17D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.46852 Eigenvalues --- 0.46852 RFO step: Lambda=-4.22838847D-18. Quartic linear search produced a step of -0.00172. Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82815 0.00000 0.00000 0.00000 0.00000 1.82815 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-9.494763D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:48:29 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.107490 2 1 0 0.000000 0.000000 0.859923 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.107490 2 1 0 0.000000 0.000000 -0.859923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 569.5677300 569.5677300 Isotopes: O-16,H-1 Leave Link 202 at Fri Feb 3 10:48:29 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?C) (?C) (SG) (SG) (?C) (?C) (DLTA) (DLTA) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (?D) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?D) (?D) (?D) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.63031 -1.38384 -0.67699 -0.65185 -0.55571 Alpha virt. eigenvalues -- 0.14328 0.55407 0.68732 0.71668 0.76289 Alpha virt. eigenvalues -- 0.86637 0.88527 1.07763 1.49576 1.67510 Alpha virt. eigenvalues -- 1.67565 1.99690 2.04282 2.13169 2.78070 Alpha virt. eigenvalues -- 3.47960 3.47976 3.71893 3.75171 3.96133 Alpha virt. eigenvalues -- 3.99649 4.04484 4.39612 4.44366 4.76006 Alpha virt. eigenvalues -- 5.06248 5.51285 5.51288 5.78762 5.78845 Alpha virt. eigenvalues -- 6.65661 6.65667 6.78295 6.84691 6.86309 Alpha virt. eigenvalues -- 7.01900 7.06919 7.50375 10.83136 Beta occ. eigenvalues -- -20.59113 -1.22672 -0.63408 -0.50983 Beta virt. eigenvalues -- 0.11284 0.15174 0.56307 0.69990 0.77950 Beta virt. eigenvalues -- 0.87933 0.88269 0.88848 1.11210 1.51483 Beta virt. eigenvalues -- 1.75682 1.75814 2.05067 2.06967 2.14968 Beta virt. eigenvalues -- 2.78905 3.48670 3.48671 3.75482 3.76611 Beta virt. eigenvalues -- 4.00491 4.02580 4.04989 4.45528 4.46314 Beta virt. eigenvalues -- 4.78481 5.09270 5.57329 5.57329 5.82925 Beta virt. eigenvalues -- 5.82927 6.75514 6.75535 6.86700 6.87520 Beta virt. eigenvalues -- 6.88672 7.06243 7.07727 7.53190 10.86316 Condensed to atoms (all electrons): 1 2 1 O 7.941182 0.310273 2 H 0.310273 0.438271 Total atomic charges: 1 1 O -0.251455 2 H 0.251455 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 O 1.047382 -0.008363 2 H -0.008363 -0.030657 Total atomic spin densities: 1 1 O 1.039020 2 H -0.039020 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.05998 -36.36401 -12.97559 -12.12973 2 H -0.02365 -105.73327 -37.72827 -35.26882 Electronic spatial extent (au): = 15.0705 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.78481103 Tot= 1.78481103 Quadrupole moment (Debye-Ang): XX= -5.30229351 YY= -6.53500947 ZZ= -4.43737404 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -2.06531118 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.17366560 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.25937919 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.44207932 YYYY= -5.00400034 ZZZZ= -4.85002218 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.40740663 XXZZ= -1.63694479 YYZZ= -1.92329464 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 4.376019960100D+00 E-N=-1.881271076873D+02 KE= 7.539683768519D+01 Symmetry A1 KE= 3.418634901788D+01 Symmetry A2 KE= 7.357051279346D-66 Symmetry B1 KE= 2.511750934311D+00 Symmetry B2 KE= 2.403535911734D+00 Leave Link 601 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,r1 Variables: r1=0.96741286 1\1\GINC-\FOpt\UMP2-FC\CC-pVTZ\H1O1(2)\\03-Feb-2006\0\\#P UMP2/CC-PVTZ SCFCYC=50 OPT FREQ\\OH UMP2/cc-pVTZ\\0,2\O,0.,0.,-0.10749 0318\H,0.,0.,0.8599225436\\Version=x86-Linux-G98RevA.7\HF=-75.4193399\ MP2=-75.6189073\PUHF=-75.422547\PMP2-0=-75.6207137\S2=0.75602\S2-1=0.7 50751\S2A=0.75002\RMSD=3.179e-09\RMSF=6.100e-07\Dipole=0.,0.,0.6695845 \PG=C*V [C*(H1O1)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Leave Link 9999 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /u1/pgm/g98/l1.exe) Link1: Proceeding to internal job step number 2. --------------------------------------------------- #P Geom=AllCheck Guess=TCheck UMP2(FC)/CC-pVTZ Freq --------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/5=101,7=2/1; 5/5=2,7=50/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) --------------- OH UMP2/cc-pVTZ --------------- Redundant internal coordinates taken from checkpointfile: /work1/user/g98scratch/d5_1/Gau-23796.chk Charge = 0 Multiplicity = 2 O,0,0.,0.,-0.107490318 H,0,0.,0.,0.8599225436 Recover connectivity data from disk. Leave Link 101 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- 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 Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.107490 2 1 0 0.000000 0.000000 0.859923 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.107490 2 1 0 0.000000 0.000000 -0.859923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 569.5677300 569.5677300 Isotopes: O-16,H-1 Leave Link 202 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions 72 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3760199601 Hartrees. Leave Link 301 at Fri Feb 3 10:48:30 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 44 RedAO= T NBF= 20 4 10 10 NBsUse= 44 1.00D-04 NBFU= 20 4 10 10 Leave Link 302 at Fri Feb 3 10:48:31 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:48:31 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the checkpoint file: /work1/user/g98scratch/d5_1/Gau-23796.chk Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?C) (?C) (SG) (SG) (?C) (?C) (DLTA) (DLTA) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (?D) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?D) (?D) (?D) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) of initial guess= 0.7560 Leave Link 401 at Fri Feb 3 10:48:32 2006, MaxMem= 30000000 cpu: 0.4 (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. UHF open 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 and R2 integrals in memory in canonical form, NReq= 2778171. IEnd= 11257 IEndB= 11257 NGot= 30000000 MDV= 28366980 LenX= 28366980 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.797953599099556D+02 DIIS: error= 4.49D-09 at cycle 1. RMSDP=1.92D-10 MaxDP=2.72D-09 SCF Done: E(UHF) = -75.4193399499 A.U. after 1 cycles Convg = 0.1925D-09 -V/T = 2.0003 S**2 = 0.7560 KE= 7.539683766449D+01 PE=-1.881271076666D+02 EE= 3.293491009218D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7560, after 0.7500 Leave Link 502 at Fri Feb 3 10:48:32 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 Leave Link 801 at Fri Feb 3 10:48:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 22000 MinDsk= 99025 NBas6D= 50 NBas2D= 1380 NTT= 1275 LenExt= 26470787 MDV= 29970787 MDiskM= 2797 NBas2p= 1380 Disk-based method using ON**2 memory for 4 occupieds at a time. Estimated scratch disk usage= 27376067 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 28657794 words. JobTyp=2 Pass 1: I= 2 to 5. (rs|ai) integrals will be sorted in core. IMap= 1 2 3 4 Actual scratch disk usage= 28657794 words. JobTyp=3 Pass 1: I= 2 to 4. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6921071854D-02 E2= -0.3201241708D-01 alpha-beta T2 = 0.3273576731D-01 E2= -0.1527991910D+00 beta-beta T2 = 0.3454525809D-02 E2= -0.1475570184D-01 The integrals were generated 2 times. (S**2,0)= 0.75602D+00 (S**2,1)= 0.75075D+00 E(PUHF)= -0.75422546997D+02 E(PMP2)= -0.75620713668D+02 ANorm= 0.1021328236D+01 E2 = -0.1995673099D+00 EUMP2 = -0.75618907259792D+02 Leave Link 906 at Fri Feb 3 10:49:03 2006, MaxMem= 30000000 cpu: 30.4 (Enter /u1/pgm/g98/l1101.exe) Not using compressed storage. Will process 2 atoms per pass. Leave Link 1101 at Fri Feb 3 10:49:04 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 10:49:04 2006, MaxMem= 30000000 cpu: 0.0 (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 2 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 10:49:06 2006, MaxMem= 30000000 cpu: 1.9 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 2777157. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 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. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 6 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. Saving first derivative matrices. Leave Link 1002 at Fri Feb 3 10:49:07 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g98/l811.exe) Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1. MDV= 30000000. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 180615 In DefCFB: NBatch= 1, ICI= 5, ICA= 40, LFMax= 20 Large arrays: LIAPS= 3124000, LIARS= 4900000 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 2 In DefCFB: NBatch= 1, ICI= 5, ICA= 40, LFMax= 20 Large arrays: LIAPS= 3124000, LIARS= 4900000 words. In StABat: MaxSiz= 35 MinSiz= 15 NAtomB= 2 Leave Link 811 at Fri Feb 3 10:49:18 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g98/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Open-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 28360029. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Compute canonical integrals, LenV= 28360029. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6921071854D-02 E2= -0.3201241708D-01 alpha-beta T2 = 0.3273576731D-01 E2= -0.1527991910D+00 beta-beta T2 = 0.3454525809D-02 E2= -0.1475570184D-01 ANorm= 0.1444376243D+01 E2= -0.1995673099D+00 EUMP2= -0.75618907259792D+02 (S**2,0)= 0.75602D+00 (S**2,1)= 0.75075D+00 E(PUHF)= -0.75422546997D+02 E(PMP2)= -0.75620713668D+02 Leave Link 804 at Fri Feb 3 10:49:19 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:20 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 2. Leave Link 1102 at Fri Feb 3 10:49:20 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for generalized density number 2. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 2 atoms at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 10:49:22 2006, MaxMem= 30000000 cpu: 2.0 (Enter /u1/pgm/g98/l1112.exe) MP22nd: MDV= 30000000 This link is doing 9 degrees of freedom Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 2766900. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 28351541 working-precision words and 136 shell-pairs DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Symmetry is being used. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 9 IRICut= 9 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. PRISM was handed 29928744 working-precision words and 136 shell-pairs PrmRaf was handed 29925181 working-precision words and 136 shell-pairs Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Final Forces in DoMP2G: I= 1 X= 0.000000000000D+00 Y= 3.084959787545D-32 Z= -1.056287428934D-06 I= 2 X= 0.000000000000D+00 Y= -3.084959787545D-32 Z= 1.056287427074D-06 Discarding MO integrals. Leave Link 1112 at Fri Feb 3 10:49:25 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?A) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (?C) (?C) (SG) (SG) (?C) (?C) (DLTA) (DLTA) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (?D) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (SG) (?D) (?D) (?D) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.63031 -1.38384 -0.67699 -0.65185 -0.55571 Alpha virt. eigenvalues -- 0.14328 0.55407 0.68732 0.71668 0.76289 Alpha virt. eigenvalues -- 0.86637 0.88527 1.07763 1.49576 1.67510 Alpha virt. eigenvalues -- 1.67565 1.99690 2.04282 2.13169 2.78070 Alpha virt. eigenvalues -- 3.47960 3.47976 3.71893 3.75171 3.96133 Alpha virt. eigenvalues -- 3.99649 4.04484 4.39612 4.44366 4.76006 Alpha virt. eigenvalues -- 5.06248 5.51285 5.51288 5.78762 5.78845 Alpha virt. eigenvalues -- 6.65661 6.65667 6.78295 6.84691 6.86309 Alpha virt. eigenvalues -- 7.01900 7.06919 7.50375 10.83136 Beta occ. eigenvalues -- -20.59113 -1.22672 -0.63408 -0.50983 Beta virt. eigenvalues -- 0.11284 0.15174 0.56307 0.69990 0.77950 Beta virt. eigenvalues -- 0.87933 0.88269 0.88848 1.11210 1.51483 Beta virt. eigenvalues -- 1.75682 1.75814 2.05067 2.06967 2.14968 Beta virt. eigenvalues -- 2.78905 3.48670 3.48671 3.75482 3.76611 Beta virt. eigenvalues -- 4.00491 4.02580 4.04989 4.45528 4.46314 Beta virt. eigenvalues -- 4.78481 5.09270 5.57329 5.57329 5.82925 Beta virt. eigenvalues -- 5.82927 6.75514 6.75535 6.86700 6.87520 Beta virt. eigenvalues -- 6.88672 7.06243 7.07727 7.53190 10.86316 Condensed to atoms (all electrons): 1 2 1 O 7.941182 0.310273 2 H 0.310273 0.438271 Total atomic charges: 1 1 O -0.251455 2 H 0.251455 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 1 O 1.047382 -0.008363 2 H -0.008363 -0.030657 Total atomic spin densities: 1 1 O 1.039020 2 H -0.039020 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.05998 -36.36402 -12.97559 -12.12973 2 H -0.02365 -105.73327 -37.72827 -35.26882 Electronic spatial extent (au): = 15.0705 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.78481105 Tot= 1.78481105 Quadrupole moment (Debye-Ang): XX= -5.30229351 YY= -6.53500948 ZZ= -4.43737403 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -2.06531122 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.17366561 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -0.25937920 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.44207931 YYYY= -5.00400035 ZZZZ= -4.85002214 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.40740663 XXZZ= -1.63694478 YYZZ= -1.92329464 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 4.376019960100D+00 E-N=-1.881271076547D+02 KE= 7.539683766449D+01 Symmetry A1 KE= 3.418634901503D+01 Symmetry A2 KE= 7.357051262899D-66 Symmetry B1 KE= 2.511750940342D+00 Symmetry B2 KE= 2.403535896287D+00 Exact polarizability: 3.781 0.000 3.980 0.000 0.000 6.863 Approx polarizability: 3.041 0.000 3.079 0.000 0.000 5.536 Leave Link 601 at Fri Feb 3 10:49:26 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:49:27 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:49:27 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 4.7 (Enter /u1/pgm/g98/l716.exe) Dipole = 0.00000000D+00-1.88538131D-33-6.69584516D-01 Polarizability= 3.78103830D+00 0.00000000D+00 3.97994592D+00 0.00000000D+00 5.80379513D-32 6.86253335D+00 Full mass-weighted force constant matrix: Low frequencies --- -4.1814 -4.0336 0.0001 0.0006 0.0013 3820.5536 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 SG Frequencies -- 3820.5536 Red. masses -- 1.0671 Frc consts -- 9.1771 IR Inten -- 16.7307 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 8 0.00 0.00 0.06 2 1 0.00 0.00 -0.99 ------------------- - 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 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 3.16862 3.16862 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURE (KELVIN) 27.33478 ROTATIONAL CONSTANT (GHZ) 569.567730 Zero-point vibrational energy 22852.0 (Joules/Mol) 5.46176 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 5496.89 (KELVIN) Zero-point correction= 0.008704 (Hartree/Particle) Thermal correction to Energy= 0.011064 Thermal correction to Enthalpy= 0.012009 Thermal correction to Gibbs Free Energy= -0.008208 Sum of electronic and zero-point Energies= -75.610203 Sum of electronic and thermal Energies= -75.607843 Sum of electronic and thermal Enthalpies= -75.606899 Sum of electronic and thermal Free Energies= -75.627116 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 6.943 4.968 42.550 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 34.437 ROTATIONAL 0.592 1.987 6.736 VIBRATIONAL 5.462 0.000 0.000 Q LOG10(Q) LN(Q) TOTAL BOT 0.596371D+04 3.775516 8.693447 TOTAL V=0 0.601157D+08 7.778988 17.911782 VIB (BOT) 0.992038D-04 -4.003472 -9.218334 VIB (V=0) 0.100000D+01 0.000000 0.000000 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.275574D+07 6.440239 14.829198 ROTATIONAL 0.109073D+02 1.037719 2.389437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000001056 2 1 0.000000000 0.000000000 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001056 RMS 0.000000610 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.523712D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.523712D+00 0.000000D+00 0.000000D+00 6 6 0.523712D+00 Force constants in internal coordinates: 1 1 0.523712D+00 Leave Link 716 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001056 RMS 0.000001056 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: R1 R1 0.52371 Eigenvalues --- 0.52371 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82815 0.00000 0.00000 0.00000 0.00000 1.82815 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.065227D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\UMP2-FC\CC-pVTZ\H1O1(2)\\03-Feb-2006\0\\#P GEOM=ALLCHECK GUESS=TCHECK UMP2(FC)/CC-PVTZ FREQ\\OH UMP2/cc-pVTZ\\0,2 \O,0.,0.,-0.107490318\H,0.,0.,0.8599225436\\Version=x86-Linux-G98RevA. 7\HF=-75.4193399\MP2=-75.6189073\PUHF=-75.422547\PMP2-0=-75.6207137\S2 =0.75602\S2-1=0.750751\S2A=0.75002\RMSD=1.925e-10\RMSF=6.098e-07\Dipol e=0.,0.,0.6695845\DipoleDeriv=-0.3662645,0.,0.,0.,-0.3662644,0.,0.,0., -0.1275566,0.3662645,0.,0.,0.,0.3662644,0.,0.,0.,0.1275566\Polar=3.781 0383,0.,3.9799459,0.,0.,6.8625334\PG=C*V [C*(H1O1)]\NImag=0\\-0.000000 63,0.,-0.00000058,0.,0.,0.52371164,0.00000063,0.,0.,-0.00000063,0.,0.0 0000058,0.,0.,-0.00000058,0.,0.,-0.52371164,0.,0.,0.52371164\\0.,0.,0. 00000106,0.,0.,-0.00000106\\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 1.4 seconds. File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_1/Gau-23795.inp -scrdir=/work1/user/g98scratch/d5_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23800. 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 3-Feb-2006 ********************************************* %mem=30000000 --------------------------------- #p MP2/cc-pVTZ scfcyc=50 Opt Freq --------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=16,6=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=16,6=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) -------------- H2 MP2/cc-pVTZ -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 r1 Variables: r1 0.9 Leave Link 101 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9 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 Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.900000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.450000 2 1 0 0.000000 0.000000 -0.450000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1238.1609062 1238.1609062 Isotopes: H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:32 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 34 primitive gaussians 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5879747211 Hartrees. Leave Link 301 at Fri Feb 3 10:49:32 2006, 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= 28 RedAO= T NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-04 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Fri Feb 3 10:49:33 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:49:33 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Leave Link 401 at Fri Feb 3 10:49:34 2006, 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= 544273. IEnd= 5914 IEndB= 5914 NGot= 30000000 MDV= 29889258 LenX= 29889258 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=-0.168870793365023D+01 DIIS: error= 5.02D-02 at cycle 1. T= 1804. Gap= 0.683 NK=0 IS= 1 IE= 28 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.70D-03 MaxDP=1.56D-02 Cycle 2 Pass 1 IDiag 1: E=-0.170600739768060D+01 Delta-E= -0.017299464030 DIIS: error= 6.85D-03 at cycle 2. Coeff: 0.167D+00-0.117D+01 T= 1601. Gap= 0.692 NK=0 IS= 1 IE= 28 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.03D-04 MaxDP=7.21D-03 Cycle 3 Pass 1 IDiag 1: E=-0.170669412458557D+01 Delta-E= -0.000686726905 DIIS: error= 5.87D-04 at cycle 3. Coeff:-0.392D-01 0.301D+00-0.126D+01 RMSDP=1.26D-04 MaxDP=1.35D-03 Cycle 4 Pass 1 IDiag 1: E=-0.170670180545056D+01 Delta-E= -0.000007680865 DIIS: error= 8.83D-06 at cycle 4. Coeff: 0.201D-02-0.155D-01 0.740D-01-0.106D+01 RMSDP=1.52D-06 MaxDP=1.66D-05 Cycle 5 Pass 1 IDiag 1: E=-0.170670180674303D+01 Delta-E= -0.000000001292 DIIS: error= 6.77D-07 at cycle 5. Coeff:-0.379D-04 0.279D-03-0.216D-02 0.979D-01-0.110D+01 RMSDP=4.70D-08 MaxDP=3.19D-07 Cycle 6 Pass 1 IDiag 1: E=-0.170670180674890D+01 Delta-E= -0.000000000006 DIIS: error= 5.00D-08 at cycle 6. Coeff:-0.617D-06 0.688D-05 0.129D-03-0.139D-01 0.201D+00-0.119D+01 RMSDP=6.44D-09 MaxDP=5.01D-08 SCF Done: E(RHF) = -1.11872708564 A.U. after 6 cycles Convg = 0.6435D-08 -V/T = 2.1363 S**2 = 0.0000 KE= 9.845160101960D-01 PE=-3.297815487160D+00 EE= 6.065976702149D-01 Leave Link 502 at Fri Feb 3 10:49:34 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 28 NOA= 1 NOB= 1 NVA= 27 NVB= 27 Leave Link 801 at Fri Feb 3 10:49:34 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) FulOut=F Deriv=T AODrv=T MMem= 3544 MDisk= 1 MDiskD= 1 W3Min= 840 MinDsk= 58595 NBas6D= 30 NBas2D= 507 NTT= 465 LenExt= 27997176 MDV= 29997176 MDiskM= 12961 NBas2p= 282 Fully direct method using O(ONN) memory. IMap= 1 JobTyp=1 Pass 1: I= 1 to 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1222110412D-01 E2= -0.3247355961D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 The integrals were generated 1 times. ANorm= 0.1006091996D+01 E2 = -0.3247355961D-01 EUMP2 = -0.11512006452455D+01 Leave Link 906 at Fri Feb 3 10:49:34 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 548584. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 2.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 4 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:35 2006, MaxMem= 30000000 cpu: 0.1 (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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.55005 Alpha virt. eigenvalues -- 0.14222 0.31955 0.58160 0.67795 0.67795 Alpha virt. eigenvalues -- 1.04553 1.08745 1.08745 1.49240 2.46821 Alpha virt. eigenvalues -- 2.48151 3.18067 3.18067 3.30238 3.30238 Alpha virt. eigenvalues -- 3.56803 3.91887 3.91887 3.98515 3.98515 Alpha virt. eigenvalues -- 3.99092 3.99092 4.22260 5.18716 5.18716 Alpha virt. eigenvalues -- 5.23524 6.42431 Condensed to atoms (all electrons): 1 2 1 H 0.599995 0.400005 2 H 0.400005 0.599995 Total atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 6.0187 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Tot= 0.00000000 Quadrupole moment (Debye-Ang): XX= -2.33844402 YY= -2.33844402 ZZ= -1.47325629 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.00000000 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.00000000 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -2.58084991 YYYY= -2.58084991 ZZZZ= -3.85717326 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -0.86028330 XXZZ= -1.11017105 YYZZ= -1.11017105 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 5.879747211111D-01 E-N=-3.297815396801D+00 KE= 9.845160101960D-01 Symmetry AG KE= 9.845160101960D-01 Symmetry B1G KE= 4.154743010568D-67 Symmetry B2G KE= 2.786802289744D-33 Symmetry B3G KE= 2.664233699943D-33 Symmetry AU KE= 7.733014014247D-67 Symmetry B1U KE= 2.384764868428D-19 Symmetry B2U KE= 1.282386744633D-34 Symmetry B3U KE= 1.282386744633D-34 Leave Link 601 at Fri Feb 3 10:49:35 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 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. Leave Link 703 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-7.39557099D-32-5.58357253D-50 2.74303150D-17 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.074363406 2 1 0.000000000 0.000000000 -0.074363406 ------------------------------------------------------------------- Cartesian Forces: Max 0.074363406 RMS 0.042933733 Leave Link 716 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074363406 RMS 0.074363406 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 R1 0.23575 Eigenvalues --- 0.23575 RFO step: Lambda=-2.14964021D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.08907232 Iteration 2 RMS(Cart)= 0.06298364 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.70075 -0.07436 0.00000 -0.28907 -0.28907 1.41168 Item Value Threshold Converged? Maximum Force 0.074363 0.000450 NO RMS Force 0.074363 0.000300 NO Maximum Displacement 0.144536 0.001800 NO RMS Displacement 0.204405 0.001200 NO Predicted change in Energy=-9.850051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.373515 2 1 0 0.000000 0.000000 0.373515 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.373515 2 1 0 0.000000 0.000000 -0.373515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1797.1593776 1797.1593776 Isotopes: H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 34 primitive gaussians 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7083752970 Hartrees. Leave Link 301 at Fri Feb 3 10:49:36 2006, 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= 28 RedAO= T NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-04 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Fri Feb 3 10:49:37 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) Leave Link 401 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.0 (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= 544273. IEnd= 5914 IEndB= 5914 NGot= 30000000 MDV= 29889258 LenX= 29889258 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=-0.183787898656518D+01 DIIS: error= 2.60D-02 at cycle 1. T= 1411. Gap= 0.766 NK=0 IS= 1 IE= 28 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.32D-04 MaxDP=6.48D-03 Cycle 2 Pass 1 IDiag 1: E=-0.184117909870436D+01 Delta-E= -0.003300112139 DIIS: error= 3.00D-03 at cycle 2. Coeff: 0.123D+00-0.112D+01 T= 1201. Gap= 0.759 NK=0 IS= 1 IE= 28 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.08D-04 MaxDP=1.41D-03 Cycle 3 Pass 1 IDiag 1: E=-0.184125323249520D+01 Delta-E= -0.000074133791 DIIS: error= 2.25D-04 at cycle 3. Coeff:-0.341D-01 0.317D+00-0.128D+01 RMSDP=3.82D-05 MaxDP=3.96D-04 Cycle 4 Pass 1 IDiag 1: E=-0.184125408781046D+01 Delta-E= -0.000000855315 DIIS: error= 5.06D-06 at cycle 4. Coeff: 0.418D-02-0.392D-01 0.168D+00-0.113D+01 RMSDP=8.43D-07 MaxDP=8.21D-06 Cycle 5 Pass 1 IDiag 1: E=-0.184125408819237D+01 Delta-E= -0.000000000382 DIIS: error= 3.44D-07 at cycle 5. Coeff:-0.323D-03 0.309D-02-0.132D-01 0.109D+00-0.110D+01 RMSDP=3.12D-08 MaxDP=2.15D-07 Cycle 6 Pass 1 IDiag 1: E=-0.184125408819342D+01 Delta-E= -0.000000000001 DIIS: error= 2.56D-08 at cycle 6. Coeff: 0.188D-05-0.269D-04 0.771D-04-0.347D-02 0.141D+00-0.114D+01 RMSDP=2.44D-09 MaxDP=1.36D-08 SCF Done: E(RHF) = -1.13287879117 A.U. after 6 cycles Convg = 0.2435D-08 -V/T = 2.0144 S**2 = 0.0000 KE= 1.116817879136D+00 PE=-3.614260563120D+00 EE= 6.561885957905D-01 Leave Link 502 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 28 NOA= 1 NOB= 1 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.12745060D+02 Leave Link 801 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) FulOut=F Deriv=T AODrv=T MMem= 3544 MDisk= 1 MDiskD= 1 W3Min= 840 MinDsk= 58595 NBas6D= 30 NBas2D= 507 NTT= 465 LenExt= 27997176 MDV= 29997176 MDiskM= 12961 NBas2p= 282 Fully direct method using O(ONN) memory. IMap= 1 JobTyp=1 Pass 1: I= 1 to 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1020571920D-01 E2= -0.3170251244D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 The integrals were generated 1 times. ANorm= 0.1005089906D+01 E2 = -0.3170251244D-01 EUMP2 = -0.11645813036052D+01 Leave Link 906 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 548584. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.22D-17 Conv= 1.00D-12. Inverted reduced A of dimension 5 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:38 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 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. Leave Link 703 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 3.69778549D-32 8.69984913D-49 1.73472348D-18 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.007161266 2 1 0.000000000 0.000000000 -0.007161266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007161266 RMS 0.004134559 Leave Link 716 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007161266 RMS 0.007161266 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 information from points 1 2 Trust test= 1.36D+00 RLast= 2.89D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R1 0.23248 Eigenvalues --- 0.23248 RFO step: Lambda=-3.18484388D-18. Quartic linear search produced a step of 0.06758. Iteration 1 RMS(Cart)= 0.01381305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.41168 -0.00716 -0.01953 0.00000 -0.01953 1.39215 Item Value Threshold Converged? Maximum Force 0.007161 0.000450 NO RMS Force 0.007161 0.000300 NO Maximum Displacement 0.009767 0.001800 NO RMS Displacement 0.013813 0.001200 NO Predicted change in Energy=-4.435635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.368346 2 1 0 0.000000 0.000000 0.368346 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.368346 2 1 0 0.000000 0.000000 -0.368346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1847.9487215 1847.9487215 Isotopes: H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 34 primitive gaussians 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7183152207 Hartrees. Leave Link 301 at Fri Feb 3 10:49:39 2006, 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= 28 RedAO= T NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-04 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Fri Feb 3 10:49:40 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:49:40 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) Leave Link 401 at Fri Feb 3 10:49:41 2006, MaxMem= 30000000 cpu: 0.0 (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= 544273. IEnd= 5914 IEndB= 5914 NGot= 30000000 MDV= 29889258 LenX= 29889258 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=-0.185128258679419D+01 DIIS: error= 2.00D-03 at cycle 1. RMSDP=6.92D-05 MaxDP=5.35D-04 Cycle 2 Pass 1 IDiag 1: E=-0.185130085293620D+01 Delta-E= -0.000018266142 DIIS: error= 2.32D-04 at cycle 2. Coeff: 0.125D+00-0.113D+01 RMSDP=1.48D-05 MaxDP=9.25D-05 Cycle 3 Pass 1 IDiag 1: E=-0.185130125587976D+01 Delta-E= -0.000000402944 DIIS: error= 1.61D-05 at cycle 3. Coeff:-0.347D-01 0.315D+00-0.128D+01 RMSDP=2.74D-06 MaxDP=2.84D-05 Cycle 4 Pass 1 IDiag 1: E=-0.185130126029866D+01 Delta-E= -0.000000004419 DIIS: error= 3.54D-07 at cycle 4. Coeff: 0.457D-02-0.417D-01 0.181D+00-0.114D+01 RMSDP=6.95D-08 MaxDP=6.74D-07 Cycle 5 Pass 1 IDiag 1: E=-0.185130126030105D+01 Delta-E= -0.000000000002 DIIS: error= 1.74D-08 at cycle 5. Coeff:-0.884D-03 0.808D-02-0.352D-01 0.228D+00-0.120D+01 RMSDP=1.19D-09 MaxDP=8.51D-09 SCF Done: E(RHF) = -1.13298603958 A.U. after 5 cycles Convg = 0.1192D-08 -V/T = 2.0049 S**2 = 0.0000 KE= 1.127411372828D+00 PE=-3.638592651776D+00 EE= 6.598800186472D-01 Leave Link 502 at Fri Feb 3 10:49:41 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 28 NOA= 1 NOB= 1 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13282670D+02 Leave Link 801 at Fri Feb 3 10:49:41 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) FulOut=F Deriv=T AODrv=T MMem= 3544 MDisk= 1 MDiskD= 1 W3Min= 840 MinDsk= 58595 NBas6D= 30 NBas2D= 507 NTT= 465 LenExt= 27997176 MDV= 29997176 MDiskM= 12961 NBas2p= 282 Fully direct method using O(ONN) memory. IMap= 1 JobTyp=1 Pass 1: I= 1 to 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1008690375D-01 E2= -0.3166366455D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 The integrals were generated 1 times. ANorm= 0.1005030797D+01 E2 = -0.3166366455D-01 EUMP2 = -0.11646497041343D+01 Leave Link 906 at Fri Feb 3 10:49:41 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 548584. 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 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 5 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:41 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 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. Leave Link 703 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole = 2.46519033D-32 2.08442238D-48-1.26309553D-17 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000239712 2 1 0.000000000 0.000000000 0.000239712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239712 RMS 0.000138398 Leave Link 716 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239712 RMS 0.000239712 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 information from points 2 3 Trust test= 1.54D+00 RLast= 1.95D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R1 0.37887 Eigenvalues --- 0.37887 RFO step: Lambda= 8.53809211D-18. Quartic linear search produced a step of -0.03138. Iteration 1 RMS(Cart)= 0.00043346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.39215 0.00024 0.00061 0.00000 0.00061 1.39276 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-7.118362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.7367 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.368346 2 1 0 0.000000 0.000000 0.368346 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.368346 2 1 0 0.000000 0.000000 -0.368346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1847.9487215 1847.9487215 Isotopes: H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:42 2006, MaxMem= 30000000 cpu: 0.0 (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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.59571 Alpha virt. eigenvalues -- 0.16772 0.30469 0.64517 0.69308 0.69308 Alpha virt. eigenvalues -- 1.09752 1.12066 1.12066 1.53050 2.33719 Alpha virt. eigenvalues -- 2.40515 3.17587 3.17587 3.41469 3.41469 Alpha virt. eigenvalues -- 3.67631 3.88996 3.88996 4.08887 4.08887 Alpha virt. eigenvalues -- 4.11812 4.11812 4.67086 5.74602 5.74602 Alpha virt. eigenvalues -- 5.82350 6.98889 Condensed to atoms (all electrons): 1 2 1 H 0.576487 0.423513 2 H 0.423513 0.576487 Total atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5.1597 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Tot= 0.00000000 Quadrupole moment (Debye-Ang): XX= -2.08466090 YY= -2.08466090 ZZ= -1.46726433 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.00000000 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.00000000 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -2.09277838 YYYY= -2.09277838 ZZZZ= -2.84001146 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -0.69759279 XXZZ= -0.84014222 YYZZ= -0.84014222 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 7.183152207166D-01 E-N=-3.638592643886D+00 KE= 1.127411372828D+00 Symmetry AG KE= 1.127411372828D+00 Symmetry B1G KE= 4.347704922530D-67 Symmetry B2G KE= 6.724997284997D-33 Symmetry B3G KE= 6.585118426410D-33 Symmetry AU KE= 1.156133325339D-66 Symmetry B1U KE=-9.973242529189D-19 Symmetry B2U KE= 1.458467621879D-34 Symmetry B3U KE= 1.458467621879D-34 Leave Link 601 at Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: H H,1,r1 Variables: r1=0.73669224 1\1\GINC-\FOpt\RMP2-FC\CC-pVTZ\H2\\03-Feb-2006\0\\#P MP2/C C-PVTZ SCFCYC=50 OPT FREQ\\H2 MP2/cc-pVTZ\\0,1\H,0.,0.,-0.36834612\H,0 .,0.,0.36834612\\Version=x86-Linux-G98RevA.7\State=1-SGG\HF=-1.132986\ MP2=-1.1646497\RMSD=1.192e-09\RMSF=1.384e-04\Dipole=0.,0.,0.\PG=D*H [C *(H1.H1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Leave Link 9999 at Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /u1/pgm/g98/l1.exe) Link1: Proceeding to internal job step number 2. --------------------------------------------------- #P Geom=AllCheck Guess=TCheck RMP2(FC)/CC-pVTZ Freq --------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=16,6=1,11=1,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,7=50/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) -------------- H2 MP2/cc-pVTZ -------------- Redundant internal coordinates taken from checkpointfile: /work1/user/g98scratch/d5_1/Gau-23800.chk Charge = 0 Multiplicity = 1 H,0,0.,0.,-0.36834612 H,0,0.,0.,0.36834612 Recover connectivity data from disk. Leave Link 101 at Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.7367 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- 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 Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.368346 2 1 0 0.000000 0.000000 0.368346 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.368346 2 1 0 0.000000 0.000000 -0.368346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1847.9487215 1847.9487215 Isotopes: H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 34 primitive gaussians 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7183152207 Hartrees. Leave Link 301 at Fri Feb 3 10:49:43 2006, 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= 28 RedAO= T NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-04 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Fri Feb 3 10:49:44 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:49:44 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the checkpoint file: /work1/user/g98scratch/d5_1/Gau-23800.chk Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) Leave Link 401 at Fri Feb 3 10:49:45 2006, MaxMem= 30000000 cpu: 0.4 (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= 544273. IEnd= 5914 IEndB= 5914 NGot= 30000000 MDV= 29889258 LenX= 29889258 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=-0.185130126030106D+01 DIIS: error= 5.17D-10 at cycle 1. RMSDP=5.23D-11 MaxDP=4.40D-10 SCF Done: E(RHF) = -1.13298603958 A.U. after 1 cycles Convg = 0.5225D-10 -V/T = 2.0049 S**2 = 0.0000 KE= 1.127411370920D+00 PE=-3.638592641978D+00 EE= 6.598800107571D-01 Leave Link 502 at Fri Feb 3 10:49:45 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 28 NOA= 1 NOB= 1 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.13282670D+02 Leave Link 801 at Fri Feb 3 10:49:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 1 MDiskD= 1 W3Min= 840 MinDsk= 63995 NBas6D= 30 NBas2D= 507 NTT= 465 LenExt= 27991755 MDV= 29991755 MDiskM= 12959 NBas2p= 282 Disk-based method using ON**2 memory for 1 occupieds at a time. Estimated scratch disk usage= 28013469 words. IMap= 1 Actual scratch disk usage= 27866921 words. JobTyp=1 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1008690373D-01 E2= -0.3166366451D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 The integrals were generated 1 times. ANorm= 0.1005030797D+01 E2 = -0.3166366451D-01 EUMP2 = -0.11646497040912D+01 Leave Link 906 at Fri Feb 3 10:49:46 2006, MaxMem= 30000000 cpu: 1.6 (Enter /u1/pgm/g98/l1101.exe) Not using compressed storage. Will process 2 atoms per pass. Leave Link 1101 at Fri Feb 3 10:49:47 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 10:49:47 2006, MaxMem= 30000000 cpu: 0.0 (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 2 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 Fri Feb 3 10:49:48 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 548577. 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. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 2 vectors were produced by pass 3. 2 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Saving first derivative matrices. Leave Link 1002 at Fri Feb 3 10:49:48 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l811.exe) Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1. MDV= 30000000. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 0 NFV= 0. Reordered first order wavefunction length = 1458 In DefCFB: NBatch= 1, ICI= 1, ICA= 27, LFMax= 27 Large arrays: LIAPS= 90720, LIARS= 85050 words. In StABat: MaxSiz= 15 MinSiz= 15 NAtomB= 2 Leave Link 811 at Fri Feb 3 10:49:48 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l804.exe) Frozen-core window: NFC= 0 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 29778794. 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1008690373D-01 E2= -0.3166366451D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1421328184D+01 E2= -0.3166366451D-01 EUMP2= -0.11646497040912D+01 Leave Link 804 at Fri Feb 3 10:49:48 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. There are 1 degrees of freedom in the 1st order CPHF. 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. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 1.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 5 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:48 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1102.exe) Use density number 2. Leave Link 1102 at Fri Feb 3 10:49:49 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for generalized density number 2. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 30000000. G2DrvN: will do 2 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 Fri Feb 3 10:49:49 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l1112.exe) MP22nd: MDV= 30000000 This link is doing 9 degrees of freedom Using ON3 I/O method in MakUI. Frozen-core window: NFC= 0 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 1 Force3=F. R2 and R3 integrals will be kept in memory, NReq= 646690. 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. PRISM was handed 29779183 working-precision words and 78 shell-pairs DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Symmetry is being used. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 9 IRICut= 9 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. PRISM was handed 29985728 working-precision words and 78 shell-pairs PrmRaf was handed 29985022 working-precision words and 78 shell-pairs Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Final Forces in DoMP2G: I= 1 X= -2.103862457601D-17 Y= 4.137067674753D-21 Z= -2.397133939769D-04 I= 2 X= 2.103862457601D-17 Y= -4.137067674753D-21 Z= 2.397133939769D-04 Discarding MO integrals. Leave Link 1112 at Fri Feb 3 10:49:49 2006, MaxMem= 30000000 cpu: 0.3 (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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.59571 Alpha virt. eigenvalues -- 0.16772 0.30469 0.64517 0.69308 0.69308 Alpha virt. eigenvalues -- 1.09752 1.12066 1.12066 1.53050 2.33719 Alpha virt. eigenvalues -- 2.40515 3.17587 3.17587 3.41469 3.41469 Alpha virt. eigenvalues -- 3.67631 3.88996 3.88996 4.08887 4.08887 Alpha virt. eigenvalues -- 4.11812 4.11812 4.67086 5.74602 5.74602 Alpha virt. eigenvalues -- 5.82350 6.98889 Condensed to atoms (all electrons): 1 2 1 H 0.576487 0.423513 2 H 0.423513 0.576487 Total atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5.1597 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Tot= 0.00000000 Quadrupole moment (Debye-Ang): XX= -2.08466091 YY= -2.08466091 ZZ= -1.46726434 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.00000000 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.00000000 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -2.09277839 YYYY= -2.09277839 ZZZZ= -2.84001149 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -0.69759280 XXZZ= -0.84014223 YYZZ= -0.84014223 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 7.183152207166D-01 E-N=-3.638592641150D+00 KE= 1.127411370920D+00 Symmetry AG KE= 1.127411370920D+00 Symmetry B1G KE= 4.347704918248D-67 Symmetry B2G KE= 6.724997266679D-33 Symmetry B3G KE= 6.585118411695D-33 Symmetry AU KE= 1.156133324772D-66 Symmetry B1U KE= 1.441539192462D-36 Symmetry B2U KE= 1.458467619469D-34 Symmetry B3U KE= 1.458467619469D-34 Exact polarizability: 2.578 0.000 2.578 0.000 0.000 6.473 Approx polarizability: 2.056 0.000 2.056 0.000 0.000 4.916 Leave Link 601 at Fri Feb 3 10:49:50 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 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. Leave Link 703 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) Dipole = 3.12716481D-20 3.12716481D-20 3.27429056D-17 Polarizability= 2.57824797D+00 5.24610355D-32 2.57824797D+00 -5.12342767D-16-1.18697632D-16 6.47257137D+00 Full mass-weighted force constant matrix: Low frequencies --- -95.0234 -95.0234 -0.0001 -0.0001 0.0001 4531.0535 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 SGG Frequencies -- 4531.0535 Red. masses -- 1.0078 Frc consts -- 12.1909 IR Inten -- 0.0000 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 0.97662 0.97662 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURE (KELVIN) 88.68704 ROTATIONAL CONSTANT (GHZ) 1847.948721 Zero-point vibrational energy 27101.7 (Joules/Mol) 6.47747 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 6519.14 (KELVIN) Zero-point correction= 0.010322 (Hartree/Particle) Thermal correction to Energy= 0.012683 Thermal correction to Enthalpy= 0.013627 Thermal correction to Gibbs Free Energy= -0.001149 Sum of electronic and zero-point Energies= -1.154327 Sum of electronic and thermal Energies= -1.151967 Sum of electronic and thermal Enthalpies= -1.151023 Sum of electronic and thermal Free Energies= -1.165799 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 7.959 4.968 31.100 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 28.080 ROTATIONAL 0.592 1.987 3.019 VIBRATIONAL 6.477 0.000 0.000 Q LOG10(Q) LN(Q) TOTAL BOT 0.337784D+01 0.528639 1.217237 TOTAL V=0 0.189072D+06 5.276628 12.149884 VIB (BOT) 0.178653D-04 -4.747989 -10.932648 VIB (V=0) 0.100000D+01 0.000000 0.000000 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.112482D+06 5.051083 11.630549 ROTATIONAL 0.168091D+01 0.225545 0.519336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000239713 2 1 0.000000000 0.000000000 0.000239713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239713 RMS 0.000138399 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.172190D-03 2 0.000000D+00 -0.172190D-03 3 0.000000D+00 0.000000D+00 0.391512D+00 4 0.172190D-03 0.000000D+00 0.000000D+00 -0.172190D-03 5 0.000000D+00 0.172190D-03 0.000000D+00 0.000000D+00 -0.172190D-03 6 0.000000D+00 0.000000D+00 -0.391512D+00 0.000000D+00 0.000000D+00 6 6 0.391512D+00 Force constants in internal coordinates: 1 1 0.391512D+00 Leave Link 716 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239713 RMS 0.000239713 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: R1 R1 0.39151 Eigenvalues --- 0.39151 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.39215 0.00024 0.00000 0.00061 0.00061 1.39276 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-7.338539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.7367 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\RMP2-FC\CC-pVTZ\H2\\03-Feb-2006\0\\#P GEOM= ALLCHECK GUESS=TCHECK RMP2(FC)/CC-PVTZ FREQ\\H2 MP2/cc-pVTZ\\0,1\H,0., 0.,-0.36834612\H,0.,0.,0.36834612\\Version=x86-Linux-G98RevA.7\State=1 -SGG\HF=-1.132986\MP2=-1.1646497\RMSD=5.225e-11\RMSF=1.384e-04\Dipole= 0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.\Polar=2.578248,0.,2.578248,0.,0.,6.4725714\PG=D*H [C*(H1.H1)]\NIm ag=0\\-0.00017219,0.,-0.00017219,0.,0.,0.39151191,0.00017219,0.,0.,-0. 00017219,0.,0.00017219,0.,0.,-0.00017219,0.,0.,-0.39151191,0.,0.,0.391 51191\\0.,0.,0.00023971,0.,0.,-0.00023971\\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_1/Gau-23795.inp -scrdir=/work1/user/g98scratch/d5_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23801. 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 3-Feb-2006 ********************************************* %mem=30000000 --------------------------------- #p MP2/cc-pVTZ scfcyc=50 Opt Freq --------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=16,6=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=16,6=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,7=50,38=4/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) --------------- H2O MP2/cc-pVTZ --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r1 H 1 r1 2 a1 Variables: r1 1. a1 110. Leave Link 101 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. estimate D2E/DX2 ! ! R2 R(1,3) 1. estimate D2E/DX2 ! ! A1 A(2,1,3) 110. 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 Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/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 1.000000 3 1 0 0.939693 0.000000 -0.342020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.638304 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 0.114715 2 1 0 0.000000 0.819152 -0.458861 3 1 0 0.000000 -0.819152 -0.458861 --------------------------------------------------------------------- Rotational constants (GHZ): 858.1533767 373.6569600 260.3119753 Isotopes: O-16,H-1,H-1 Leave Link 202 at Fri Feb 3 10:49:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.074. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions 89 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7898390533 Hartrees. Leave Link 301 at Fri Feb 3 10:49:51 2006, 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= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-04 NBFU= 23 7 11 17 Leave Link 302 at Fri Feb 3 10:49:52 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:49:53 2006, 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Leave Link 401 at Fri Feb 3 10:49:54 2006, 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= 3458634. IEnd= 17035 IEndB= 17035 NGot= 30000000 MDV= 27688257 LenX= 27688257 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.845146303948816D+02 DIIS: error= 2.14D-01 at cycle 1. T= 2674. Gap= 0.588 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.40D-03 MaxDP=2.34D-01 Cycle 2 Pass 1 IDiag 1: E=-0.848226245482636D+02 Delta-E= -0.307994153382 DIIS: error= 2.34D-02 at cycle 2. Coeff: 0.470D-01-0.105D+01 T= 2463. Gap= 0.687 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.74D-03 MaxDP=2.91D-02 Cycle 3 Pass 1 IDiag 1: E=-0.848365103931069D+02 Delta-E= -0.013885844843 DIIS: error= 1.60D-02 at cycle 3. Coeff: 0.194D-01-0.289D+00-0.730D+00 T= 2116. Gap= 0.644 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.51D-04 MaxDP=1.27D-02 Cycle 4 Pass 1 IDiag 1: E=-0.848391985535008D+02 Delta-E= -0.002688160394 DIIS: error= 3.86D-03 at cycle 4. Coeff:-0.639D-02 0.154D+00 0.540D-01-0.120D+01 T= 1056. Gap= 0.641 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=1.4D-11 RMSDP=4.28D-04 MaxDP=6.17D-03 Cycle 5 Pass 1 IDiag 1: E=-0.848398595149687D+02 Delta-E= -0.000660961468 DIIS: error= 1.29D-03 at cycle 5. Coeff:-0.137D-02 0.890D-02 0.695D-01 0.923D-01-0.117D+01 T= 626. Gap= 0.638 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.13D-04 MaxDP=1.91D-03 Cycle 6 Pass 1 IDiag 1: E=-0.848398965971010D+02 Delta-E= -0.000037082132 DIIS: error= 1.23D-04 at cycle 6. Coeff: 0.338D-03-0.557D-02-0.611D-02 0.213D-01 0.108D+00-0.112D+01 RMSDP=1.06D-05 MaxDP=1.63D-04 Cycle 7 Pass 1 IDiag 1: E=-0.848398972541871D+02 Delta-E= -0.000000657086 DIIS: error= 4.10D-05 at cycle 7. Coeff:-0.953D-04 0.189D-02 0.100D-02-0.109D-01-0.150D-01 0.491D+00 Coeff:-0.147D+01 RMSDP=3.76D-06 MaxDP=6.46D-05 Cycle 8 Pass 1 IDiag 1: E=-0.848398973281745D+02 Delta-E= -0.000000073987 DIIS: error= 6.79D-06 at cycle 8. Coeff: 0.115D-04-0.244D-03-0.242D-03 0.202D-02 0.163D-02-0.992D-01 Coeff: 0.443D+00-0.135D+01 RMSDP=7.87D-07 MaxDP=1.28D-05 Cycle 9 Pass 1 IDiag 1: E=-0.848398973306197D+02 Delta-E= -0.000000002445 DIIS: error= 7.28D-07 at cycle 9. Coeff:-0.251D-05 0.569D-04 0.834D-04-0.673D-03 0.306D-03 0.239D-01 Coeff:-0.123D+00 0.457D+00-0.136D+01 RMSDP=1.67D-07 MaxDP=2.98D-06 Cycle 10 Pass 1 IDiag 1: E=-0.848398973306595D+02 Delta-E= -0.000000000040 DIIS: error= 1.83D-07 at cycle 10. Coeff: 0.348D-07-0.499D-06-0.185D-04 0.555D-04-0.300D-04-0.174D-02 Coeff: 0.108D-01-0.504D-01 0.293D+00-0.125D+01 RMSDP=2.27D-08 MaxDP=3.16D-07 Cycle 11 Pass 1 IDiag 1: E=-0.848398973306602D+02 Delta-E= -0.000000000001 DIIS: error= 1.44D-08 at cycle 11. Coeff: 0.184D-07-0.483D-06 0.271D-05-0.343D-05 0.627D-05 0.350D-04 Coeff:-0.480D-03 0.341D-02-0.336D-01 0.203D+00-0.117D+01 RMSDP=1.29D-09 MaxDP=1.74D-08 SCF Done: E(RHF) = -76.0500582774 A.U. after 11 cycles Convg = 0.1291D-08 -V/T = 2.0028 S**2 = 0.0000 KE= 7.583968821637D+01 PE=-1.982506693375D+02 EE= 3.757108379050D+01 Leave Link 502 at Fri Feb 3 10:49:55 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Fri Feb 3 10:49:55 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LenExt= 27989270 MDV= 29989270 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7896156237D-02 E2= -0.3201704565D-01 alpha-beta T2 = 0.4683096953D-01 E2= -0.2000772436D+00 beta-beta T2 = 0.7896156237D-02 E2= -0.3201704565D-01 The integrals were generated 1 times. ANorm= 0.1030836205D+01 E2 = -0.2641113349D+00 EUMP2 = -0.76314169612262D+02 Leave Link 906 at Fri Feb 3 10:49:58 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 3451918. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:49:58 2006, MaxMem= 30000000 cpu: 1.0 (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) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55905 -1.32091 -0.69622 -0.55902 -0.49921 Alpha virt. eigenvalues -- 0.13801 0.19896 0.53666 0.55703 0.68289 Alpha virt. eigenvalues -- 0.78736 0.80165 0.82628 0.84100 0.97398 Alpha virt. eigenvalues -- 1.15711 1.15979 1.49023 1.50248 1.99297 Alpha virt. eigenvalues -- 2.06113 2.11834 2.13519 2.25836 2.61735 Alpha virt. eigenvalues -- 2.90771 3.39668 3.49339 3.51044 3.56577 Alpha virt. eigenvalues -- 3.77148 3.83036 3.87316 3.92399 4.03146 Alpha virt. eigenvalues -- 4.07565 4.12249 4.27843 4.38061 4.40278 Alpha virt. eigenvalues -- 4.64429 4.76449 4.98182 5.22509 5.54445 Alpha virt. eigenvalues -- 5.93964 6.31877 6.80663 6.84347 6.89908 Alpha virt. eigenvalues -- 6.98663 7.04851 7.11520 7.16563 7.46715 Alpha virt. eigenvalues -- 7.64831 8.06889 12.22717 Condensed to atoms (all electrons): 1 2 3 1 O 7.839120 0.341315 0.341315 2 H 0.341315 0.431942 -0.034132 3 H 0.341315 -0.034132 0.431942 Total atomic charges: 1 1 O -0.521750 2 H 0.260875 3 H 0.260875 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): = 19.6303 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -1.96592083 Tot= 1.96592083 Quadrupole moment (Debye-Ang): XX= -7.39542602 YY= -3.79744538 ZZ= -6.23642592 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.06749415 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.24658595 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.53458749 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.71984545 YYYY= -5.69262628 ZZZZ= -6.63218421 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.34059014 XXZZ= -2.10981802 YYZZ= -1.72191441 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 8.789839053265D+00 E-N=-1.982506691653D+02 KE= 7.583968821637D+01 Symmetry A1 KE= 6.788817917054D+01 Symmetry A2 KE=-3.149074668082D-21 Symmetry B1 KE= 4.521233262872D+00 Symmetry B2 KE= 3.430275782957D+00 Leave Link 601 at Fri Feb 3 10:49:59 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:50:00 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:50:00 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:50:01 2006, MaxMem= 30000000 cpu: 1.3 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-4.73594593D-17 2.01770024D-16-7.32027637D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021845520 0.000000000 0.015296398 2 1 0.011524529 0.000000000 -0.039706251 3 1 -0.033370050 0.000000000 0.024409853 ------------------------------------------------------------------- Cartesian Forces: Max 0.039706251 RMS 0.021421715 Leave Link 716 at Fri Feb 3 10:50:01 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039706251 RMS 0.034772896 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 0.47688 R2 0.00000 0.47688 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.47688 0.47688 RFO step: Lambda=-9.28740771D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11383131 RMS(Int)= 0.00461074 Iteration 2 RMS(Cart)= 0.00300548 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.03971 0.00000 -0.08167 -0.08167 1.80805 R2 1.88973 -0.03971 0.00000 -0.08167 -0.08167 1.80805 A1 1.91986 -0.02178 0.00000 -0.12865 -0.12865 1.79122 Item Value Threshold Converged? Maximum Force 0.039706 0.000450 NO RMS Force 0.034773 0.000300 NO Maximum Displacement 0.120752 0.001800 NO RMS Displacement 0.113661 0.001200 NO Predicted change in Energy=-4.504906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:50:01 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.107324 0.000000 -0.075149 2 1 0 -0.045823 0.000000 0.879654 3 1 0 0.810932 0.000000 -0.343919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956781 0.000000 3 H 0.956781 1.493706 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 0.119606 2 1 0 0.000000 0.746853 -0.478425 3 1 0 0.000000 -0.746853 -0.478425 --------------------------------------------------------------------- Rotational constants (GHZ): 789.4059332 449.5019957 286.4131661 Isotopes: O-16,H-1,H-1 Leave Link 202 at Fri Feb 3 10:50:01 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.074. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions 89 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2035615797 Hartrees. Leave Link 301 at Fri Feb 3 10:50:01 2006, 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= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-04 NBFU= 23 7 11 17 Leave Link 302 at Fri Feb 3 10:50:02 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:50:03 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) Leave Link 401 at Fri Feb 3 10:50:03 2006, MaxMem= 30000000 cpu: 0.0 (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= 3458634. IEnd= 17035 IEndB= 17035 NGot= 30000000 MDV= 27688257 LenX= 27688257 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.852592181759178D+02 DIIS: error= 7.00D-03 at cycle 1. T= 623. Gap= 0.654 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.68D-04 MaxDP=7.76D-03 Cycle 2 Pass 1 IDiag 1: E=-0.852604725919892D+02 Delta-E= -0.001254416071 DIIS: error= 2.61D-03 at cycle 2. Coeff:-0.588D-01-0.941D+00 T= 482. Gap= 0.645 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.49D-04 MaxDP=2.64D-03 Cycle 3 Pass 1 IDiag 1: E=-0.852605508854248D+02 Delta-E= -0.000078293436 DIIS: error= 1.18D-03 at cycle 3. Coeff: 0.417D-01-0.274D+00-0.768D+00 T= 223. Gap= 0.648 NK=0 IS= 1 IE= 58 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.16D-05 MaxDP=8.47D-04 Cycle 4 Pass 1 IDiag 1: E=-0.852605700559458D+02 Delta-E= -0.000019170521 DIIS: error= 1.70D-04 at cycle 4. Coeff: 0.153D-02 0.434D-01-0.313D-02-0.104D+01 RMSDP=2.14D-05 MaxDP=3.68D-04 Cycle 5 Pass 1 IDiag 1: E=-0.852605710023264D+02 Delta-E= -0.000000946381 DIIS: error= 4.20D-05 at cycle 5. Coeff:-0.302D-02 0.944D-02 0.476D-01 0.213D+00-0.127D+01 RMSDP=6.30D-06 MaxDP=7.08D-05 Cycle 6 Pass 1 IDiag 1: E=-0.852605711134888D+02 Delta-E= -0.000000111162 DIIS: error= 9.81D-06 at cycle 6. Coeff: 0.118D-02-0.517D-02-0.209D-01-0.558D-01 0.566D+00-0.149D+01 RMSDP=1.54D-06 MaxDP=2.21D-05 Cycle 7 Pass 1 IDiag 1: E=-0.852605711192638D+02 Delta-E= -0.000000005775 DIIS: error= 8.13D-07 at cycle 7. Coeff:-0.203D-03 0.984D-03 0.367D-02 0.822D-02-0.106D+00 0.364D+00 Coeff:-0.127D+01 RMSDP=2.74D-07 MaxDP=5.66D-06 Cycle 8 Pass 1 IDiag 1: E=-0.852605711193199D+02 Delta-E= -0.000000000056 DIIS: error= 1.30D-07 at cycle 8. Coeff: 0.455D-04-0.225D-03-0.839D-03-0.178D-02 0.242D-01-0.879D-01 Coeff: 0.362D+00-0.130D+01 RMSDP=1.36D-08 MaxDP=2.37D-07 Cycle 9 Pass 1 IDiag 1: E=-0.852605711193205D+02 Delta-E= -0.000000000001 DIIS: error= 2.39D-08 at cycle 9. Coeff:-0.952D-05 0.466D-04 0.178D-03 0.386D-03-0.514D-02 0.191D-01 Coeff:-0.852D-01 0.422D+00-0.135D+01 RMSDP=3.16D-09 MaxDP=4.53D-08 SCF Done: E(RHF) = -76.0570095396 A.U. after 9 cycles Convg = 0.3162D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 7.601071890925D+01 PE=-1.991398410257D+02 EE= 3.786855099710D+01 Leave Link 502 at Fri Feb 3 10:50:04 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Fri Feb 3 10:50:04 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LenExt= 27989270 MDV= 29989270 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7636893193D-02 E2= -0.3177495255D-01 alpha-beta T2 = 0.4484744767D-01 E2= -0.1980637493D+00 beta-beta T2 = 0.7636893193D-02 E2= -0.3177495255D-01 The integrals were generated 1 times. ANorm= 0.1029621889D+01 E2 = -0.2616136544D+00 EUMP2 = -0.76318623194038D+02 Leave Link 906 at Fri Feb 3 10:50:07 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 3451918. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:50:08 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:50:09 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:50:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:50:10 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-3.96218575D-17 7.68699340D-17-7.65831996D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000959094 0.000000000 -0.000671565 2 1 -0.001383829 0.000000000 0.002996959 3 1 0.002342923 0.000000000 -0.002325394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996959 RMS 0.001604312 Leave Link 716 at Fri Feb 3 10:50:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002901811 RMS 0.002883054 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 information from points 1 2 Trust test= 9.89D-01 RLast= 1.73D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.48778 R2 0.01090 0.48778 A1 0.01462 0.01462 0.17284 Eigenvalues --- 0.17154 0.47688 0.49998 RFO step: Lambda=-3.44135389D-06. Quartic linear search produced a step of -0.07349. Iteration 1 RMS(Cart)= 0.00970167 RMS(Int)= 0.00003842 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80805 0.00290 0.00600 -0.00110 0.00491 1.81296 R2 1.80805 0.00290 0.00600 -0.00110 0.00491 1.81296 A1 1.79122 0.00285 0.00945 0.00379 0.01325 1.80446 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.010471 0.001800 NO RMS Displacement 0.009701 0.001200 NO Predicted change in Energy=-2.906926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:50:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.096146 0.000000 -0.067322 2 1 0 -0.040821 0.000000 0.890459 3 1 0 0.822796 0.000000 -0.342914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959378 0.000000 3 H 0.959378 1.505670 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 0.118936 2 1 0 0.000000 0.752835 -0.475744 3 1 0 0.000000 -0.752835 -0.475744 --------------------------------------------------------------------- Rotational constants (GHZ): 798.3264727 442.3869571 284.6501138 Isotopes: O-16,H-1,H-1 Leave Link 202 at Fri Feb 3 10:50:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.074. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions 89 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1767989228 Hartrees. Leave Link 301 at Fri Feb 3 10:50:10 2006, 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= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-04 NBFU= 23 7 11 17 Leave Link 302 at Fri Feb 3 10:50:11 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:50:12 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) Leave Link 401 at Fri Feb 3 10:50:12 2006, MaxMem= 30000000 cpu: 0.0 (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= 3458634. IEnd= 17035 IEndB= 17035 NGot= 30000000 MDV= 27688257 LenX= 27688257 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.852337206305375D+02 DIIS: error= 6.17D-04 at cycle 1. RMSDP=3.88D-05 MaxDP=6.26D-04 Cycle 2 Pass 1 IDiag 1: E=-0.852337291439475D+02 Delta-E= -0.000008513410 DIIS: error= 1.32D-04 at cycle 2. Coeff: 0.328D-01-0.103D+01 RMSDP=1.38D-05 MaxDP=2.47D-04 Cycle 3 Pass 1 IDiag 1: E=-0.852337295352448D+02 Delta-E= -0.000000391297 DIIS: error= 7.88D-05 at cycle 3. Coeff: 0.477D-01-0.321D+00-0.727D+00 RMSDP=4.07D-06 MaxDP=6.92D-05 Cycle 4 Pass 1 IDiag 1: E=-0.852337296206528D+02 Delta-E= -0.000000085408 DIIS: error= 9.39D-06 at cycle 4. Coeff:-0.179D-02 0.576D-01 0.195D-02-0.106D+01 RMSDP=2.13D-06 MaxDP=3.83D-05 Cycle 5 Pass 1 IDiag 1: E=-0.852337296245046D+02 Delta-E= -0.000000003852 DIIS: error= 2.38D-06 at cycle 5. Coeff:-0.202D-02 0.988D-02 0.338D-01 0.735D-01-0.112D+01 RMSDP=4.61D-07 MaxDP=7.28D-06 Cycle 6 Pass 1 IDiag 1: E=-0.852337296247205D+02 Delta-E= -0.000000000216 DIIS: error= 6.29D-07 at cycle 6. Coeff: 0.964D-03-0.607D-02-0.158D-01-0.387D-02 0.522D+00-0.150D+01 RMSDP=5.98D-08 MaxDP=8.19D-07 Cycle 7 Pass 1 IDiag 1: E=-0.852337296247384D+02 Delta-E= -0.000000000018 DIIS: error= 6.77D-08 at cycle 7. Coeff:-0.199D-03 0.143D-02 0.287D-02-0.345D-02-0.997D-01 0.425D+00 Coeff:-0.133D+01 RMSDP=2.00D-08 MaxDP=3.84D-07 Cycle 8 Pass 1 IDiag 1: E=-0.852337296247389D+02 Delta-E= 0.000000000000 DIIS: error= 7.65D-09 at cycle 8. Coeff: 0.461D-04-0.329D-03-0.691D-03 0.882D-03 0.239D-01-0.109D+00 Coeff: 0.403D+00-0.132D+01 RMSDP=2.12D-09 MaxDP=4.65D-08 SCF Done: E(RHF) = -76.0569307019 A.U. after 8 cycles Convg = 0.2118D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 7.599917189973D+01 PE=-1.990830915560D+02 EE= 3.785019003158D+01 Leave Link 502 at Fri Feb 3 10:50:13 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Fri Feb 3 10:50:13 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LenExt= 27989270 MDV= 29989270 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7649613636D-02 E2= -0.3178374435D-01 alpha-beta T2 = 0.4495035167D-01 E2= -0.1981590387D+00 beta-beta T2 = 0.7649613636D-02 E2= -0.3178374435D-01 The integrals were generated 1 times. ANorm= 0.1029684213D+01 E2 = -0.2617265274D+00 EUMP2 = -0.76318657229362D+02 Leave Link 906 at Fri Feb 3 10:50:16 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 3451918. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:50:17 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:50:18 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:50:18 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:50:19 2006, MaxMem= 30000000 cpu: 1.3 (Enter /u1/pgm/g98/l716.exe) Use density number 2. Dipole =-4.02131849D-17 7.37257477D-17-7.62287165D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000472051 0.000000000 0.000330534 2 1 -0.000195829 0.000000000 -0.000222674 3 1 -0.000276222 0.000000000 -0.000107860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472051 RMS 0.000237569 Leave Link 716 at Fri Feb 3 10:50:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000331159 RMS 0.000270062 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 information from points 1 2 3 Trust test= 1.17D+00 RLast= 1.50D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.52095 R2 0.04406 0.52095 A1 0.02743 0.02743 0.16946 Eigenvalues --- 0.16569 0.47688 0.56878 RFO step: Lambda=-8.77990149D-07. Quartic linear search produced a step of 0.03300. Iteration 1 RMS(Cart)= 0.00107880 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81296 -0.00023 0.00016 -0.00068 -0.00052 1.81244 R2 1.81296 -0.00023 0.00016 -0.00068 -0.00052 1.81244 A1 1.80446 0.00033 0.00044 0.00169 0.00213 1.80659 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000270 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-4.738666D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9594 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9594 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.3881 -DE/DX = 0.0003 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:50:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097427 0.000000 -0.068219 2 1 0 -0.042102 0.000000 0.889562 3 1 0 0.821515 0.000000 -0.343811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959378 0.000000 3 H 0.959378 1.505670 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 0.118936 2 1 0 0.000000 0.752835 -0.475744 3 1 0 0.000000 -0.752835 -0.475744 --------------------------------------------------------------------- Rotational constants (GHZ): 798.3264727 442.3869571 284.6501138 Isotopes: O-16,H-1,H-1 Leave Link 202 at Fri Feb 3 10:50:19 2006, MaxMem= 30000000 cpu: 0.0 (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) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55567 -1.34541 -0.70646 -0.57955 -0.50468 Alpha virt. eigenvalues -- 0.14183 0.20409 0.54145 0.60508 0.66784 Alpha virt. eigenvalues -- 0.78718 0.79487 0.80587 0.86308 0.95029 Alpha virt. eigenvalues -- 1.13462 1.19913 1.52234 1.56549 2.04120 Alpha virt. eigenvalues -- 2.05466 2.06275 2.17275 2.23332 2.58356 Alpha virt. eigenvalues -- 2.96537 3.34511 3.48445 3.58977 3.66033 Alpha virt. eigenvalues -- 3.79730 3.87653 3.88734 3.96407 4.01639 Alpha virt. eigenvalues -- 4.07210 4.19143 4.30502 4.37276 4.59747 Alpha virt. eigenvalues -- 4.68187 4.86209 5.15846 5.25002 5.52322 Alpha virt. eigenvalues -- 6.05247 6.57724 6.91334 6.93748 7.00482 Alpha virt. eigenvalues -- 7.01783 7.03289 7.17824 7.23567 7.44803 Alpha virt. eigenvalues -- 7.79406 8.28834 12.83660 Condensed to atoms (all electrons): 1 2 3 1 O 7.781111 0.350058 0.350058 2 H 0.350058 0.450929 -0.041600 3 H 0.350058 -0.041600 0.450929 Total atomic charges: 1 1 O -0.481227 2 H 0.240613 3 H 0.240613 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): = 19.0979 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.04461233 Tot= 2.04461233 Quadrupole moment (Debye-Ang): XX= -7.29838251 YY= -4.20323092 ZZ= -6.02355250 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.23000078 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.28697232 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.38388284 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.58852544 YYYY= -5.69169533 ZZZZ= -6.42553993 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.19294738 XXZZ= -2.06231000 YYZZ= -1.63962379 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 9.176798922821D+00 E-N=-1.990830915735D+02 KE= 7.599917189973D+01 Symmetry A1 KE= 6.792121959674D+01 Symmetry A2 KE= 4.040742975392D-35 Symmetry B1 KE= 4.520295359572D+00 Symmetry B2 KE= 3.557656943421D+00 Leave Link 601 at Fri Feb 3 10:50:19 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,r1 H,1,r1,2,a1 Variables: r1=0.95937759 a1=103.38811158 1\1\GINC-\FOpt\RMP2-FC\CC-pVTZ\H2O1\\03-Feb-2006\0\\#P MP2 /CC-PVTZ SCFCYC=50 OPT FREQ\\H2O MP2/cc-pVTZ\\0,1\O,-0.0974267037,0.,- 0.0682189123\H,-0.0421017,0.,0.8895621188\H,0.8215153293,0.,-0.3438108 201\\Version=x86-Linux-G98RevA.7\State=1-A1\HF=-76.0569307\MP2=-76.318 6572\RMSD=2.118e-09\RMSF=2.376e-04\Dipole=0.6244291,0.,0.43723\PG=C02V [C2(O1),SGV(H2)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Leave Link 9999 at Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /u1/pgm/g98/l1.exe) Link1: Proceeding to internal job step number 2. --------------------------------------------------- #P Geom=AllCheck Guess=TCheck RMP2(FC)/CC-pVTZ Freq --------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=16,6=1,11=1,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,7=50/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) --------------- H2O MP2/cc-pVTZ --------------- Redundant internal coordinates taken from checkpointfile: /work1/user/g98scratch/d5_1/Gau-23801.chk Charge = 0 Multiplicity = 1 O,0,-0.0974267037,0.,-0.0682189123 H,0,-0.0421017,0.,0.8895621188 H,0,0.8215153293,0.,-0.3438108201 Recover connectivity data from disk. Leave Link 101 at Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9594 calculate D2E/DX2 analyticall! ! R2 R(1,3) 0.9594 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 103.3881 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- 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 Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.097427 0.000000 -0.068219 2 1 0 -0.042102 0.000000 0.889562 3 1 0 0.821515 0.000000 -0.343811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959378 0.000000 3 H 0.959378 1.505670 0.000000 Interatomic angles: H2-O1-H3=103.3881 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 0.118936 2 1 0 0.000000 0.752835 -0.475744 3 1 0 0.000000 -0.752835 -0.475744 --------------------------------------------------------------------- Rotational constants (GHZ): 798.3264727 442.3869571 284.6501138 Isotopes: O-16,H-1,H-1 Leave Link 202 at Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.074. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions 89 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1767989228 Hartrees. Leave Link 301 at Fri Feb 3 10:50:20 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-04 NBFU= 23 7 11 17 Leave Link 302 at Fri Feb 3 10:50:21 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:50:21 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the checkpoint file: /work1/user/g98scratch/d5_1/Gau-23801.chk Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) Leave Link 401 at Fri Feb 3 10:50:22 2006, MaxMem= 30000000 cpu: 0.4 (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= 3458634. IEnd= 17035 IEndB= 17035 NGot= 30000000 MDV= 27688257 LenX= 27688257 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.852337296247389D+02 DIIS: error= 8.59D-10 at cycle 1. RMSDP=1.20D-10 MaxDP=1.44D-09 SCF Done: E(RHF) = -76.0569307019 A.U. after 1 cycles Convg = 0.1199D-09 -V/T = 2.0008 S**2 = 0.0000 KE= 7.599917191801D+01 PE=-1.990830915918D+02 EE= 3.785019004903D+01 Leave Link 502 at Fri Feb 3 10:50:22 2006, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Fri Feb 3 10:50:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LenExt= 26451200 MDV= 29951200 MDiskM= 2150 NBas2p= 1521 Disk-based method using ON**2 memory for 4 occupieds at a time. Estimated scratch disk usage= 27747092 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 29019420 words. JobTyp=1 Pass 1: I= 2 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7649613630D-02 E2= -0.3178374433D-01 alpha-beta T2 = 0.4495035167D-01 E2= -0.1981590387D+00 beta-beta T2 = 0.7649613630D-02 E2= -0.3178374433D-01 The integrals were generated 1 times. ANorm= 0.1029684213D+01 E2 = -0.2617265274D+00 EUMP2 = -0.76318657229327D+02 Leave Link 906 at Fri Feb 3 10:50:49 2006, MaxMem= 30000000 cpu: 26.3 (Enter /u1/pgm/g98/l1101.exe) Not using compressed storage. Will process 3 atoms per pass. Leave Link 1101 at Fri Feb 3 10:50:50 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 10:50:50 2006, MaxMem= 30000000 cpu: 0.0 (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=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 10:50:52 2006, MaxMem= 30000000 cpu: 2.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. Store integrals in memory, NReq= 3451914. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. Leave Link 1002 at Fri Feb 3 10:50:54 2006, MaxMem= 30000000 cpu: 2.3 (Enter /u1/pgm/g98/l811.exe) Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1. MDV= 30000000. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 Leave Link 811 at Fri Feb 3 10:51:02 2006, MaxMem= 30000000 cpu: 8.3 (Enter /u1/pgm/g98/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381479. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7649613630D-02 E2= -0.3178374433D-01 alpha-beta T2 = 0.4495035167D-01 E2= -0.1981590387D+00 beta-beta T2 = 0.7649613630D-02 E2= -0.3178374433D-01 ANorm= 0.1456193379D+01 E2= -0.2617265274D+00 EUMP2= -0.76318657229327D+02 Leave Link 804 at Fri Feb 3 10:51:04 2006, MaxMem= 30000000 cpu: 1.6 (Enter /u1/pgm/g98/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 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=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 30000000 Using IRadAn= 2. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:51:05 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l1102.exe) Use density number 2. Leave Link 1102 at Fri Feb 3 10:51:05 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1110.exe) Forming Gx(P) for generalized density number 2. 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=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 10:51:07 2006, MaxMem= 30000000 cpu: 2.0 (Enter /u1/pgm/g98/l1112.exe) MP22nd: MDV= 30000000 This link is doing 12 degrees of freedom Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 25368704 working-precision words and 253 shell-pairs DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Symmetry is being used. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. PRISM was handed 29913372 working-precision words and 253 shell-pairs PrmRaf was handed 29908120 working-precision words and 253 shell-pairs Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Final Forces in DoMP2G: I= 1 X= 8.078108785623D-16 Y= -3.072657180226D-17 Z= 5.762671795334D-04 I= 2 X= 9.526220298512D-17 Y= 7.008001282828D-05 Z= -2.881335897663D-04 I= 3 X= -9.030730815474D-16 Y= -7.008001282777D-05 Z= -2.881335897676D-04 Discarding MO integrals. Leave Link 1112 at Fri Feb 3 10:51:12 2006, MaxMem= 30000000 cpu: 4.5 (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) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55567 -1.34541 -0.70646 -0.57955 -0.50468 Alpha virt. eigenvalues -- 0.14183 0.20409 0.54145 0.60508 0.66784 Alpha virt. eigenvalues -- 0.78718 0.79487 0.80587 0.86308 0.95029 Alpha virt. eigenvalues -- 1.13462 1.19913 1.52234 1.56549 2.04120 Alpha virt. eigenvalues -- 2.05466 2.06275 2.17275 2.23332 2.58356 Alpha virt. eigenvalues -- 2.96537 3.34511 3.48445 3.58977 3.66033 Alpha virt. eigenvalues -- 3.79730 3.87653 3.88734 3.96407 4.01639 Alpha virt. eigenvalues -- 4.07210 4.19143 4.30502 4.37276 4.59747 Alpha virt. eigenvalues -- 4.68187 4.86209 5.15846 5.25002 5.52322 Alpha virt. eigenvalues -- 6.05247 6.57724 6.91334 6.93748 7.00482 Alpha virt. eigenvalues -- 7.01783 7.03289 7.17824 7.23567 7.44803 Alpha virt. eigenvalues -- 7.79406 8.28834 12.83660 Condensed to atoms (all electrons): 1 2 3 1 O 7.781111 0.350058 0.350058 2 H 0.350058 0.450929 -0.041600 3 H 0.350058 -0.041600 0.450929 Total atomic charges: 1 1 O -0.481227 2 H 0.240613 3 H 0.240613 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): = 19.0979 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= -2.04461230 Tot= 2.04461230 Quadrupole moment (Debye-Ang): XX= -7.29838250 YY= -4.20323093 ZZ= -6.02355250 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= -1.23000074 XYY= 0.00000000 XXY= 0.00000000 XXZ= -0.28697231 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= -1.38388281 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.58852543 YYYY= -5.69169536 ZZZZ= -6.42553993 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -2.19294738 XXZZ= -2.06231000 YYZZ= -1.63962379 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 9.176798922821D+00 E-N=-1.990830915991D+02 KE= 7.599917191801D+01 Symmetry A1 KE= 6.792121961071D+01 Symmetry A2 KE= 2.211256146656D-24 Symmetry B1 KE= 4.520295365026D+00 Symmetry B2 KE= 3.557656942278D+00 Exact polarizability: 5.498 0.000 8.272 0.000 0.000 7.182 Approx polarizability: 4.297 0.000 6.850 0.000 0.000 5.939 Leave Link 601 at Fri Feb 3 10:51:12 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Fri Feb 3 10:51:14 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:51:14 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 5.9 (Enter /u1/pgm/g98/l716.exe) Dipole =-4.25451304D-17-1.84422790D-16-7.62287156D-01 Polarizability= 5.49770757D+00 3.51578372D-16 8.27183628D+00 1.88073609D-16-1.49892813D-15 7.18214276D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 0.0005 0.0009 35.9370 59.4097 87.0041 Low frequencies --- 1653.9218 3851.9249 3971.2904 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 -- 1653.9218 3851.9249 3971.2903 Red. masses -- 1.0825 1.0453 1.0807 Frc consts -- 1.7447 9.1380 10.0424 IR Inten -- 64.2828 5.7218 54.7372 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 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 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - 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 -- 2.26066 4.07955 6.34021 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) 38.31341 21.23110 13.66097 ROTATIONAL CONSTANTS (GHZ) 798.32647 442.38696 284.65011 Zero-point vibrational energy 56685.9 (Joules/Mol) 13.54825 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 2379.61 5542.03 5713.77 (KELVIN) Zero-point correction= 0.021591 (Hartree/Particle) Thermal correction to Energy= 0.024426 Thermal correction to Enthalpy= 0.025370 Thermal correction to Gibbs Free Energy= 0.003950 Sum of electronic and zero-point Energies= -76.297067 Sum of electronic and thermal Energies= -76.294232 Sum of electronic and thermal Enthalpies= -76.293287 Sum of electronic and thermal Free Energies= -76.314708 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 15.327 6.005 45.083 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.609 ROTATIONAL 0.889 2.981 10.468 VIBRATIONAL 13.550 0.043 0.006 Q LOG10(Q) LN(Q) TOTAL BOT 0.152517D-01 -1.816683 -4.183067 TOTAL V=0 0.130075D+09 8.114195 18.683623 VIB (BOT) 0.117293D-09 -9.930729 -22.866349 VIB (V=0) 0.100034D+01 0.000148 0.000342 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.300436D+07 6.477751 14.915574 ROTATIONAL 0.432807D+02 1.636295 3.767708 H2O MP2/cc-pVTZ IR Spectrum 3 3 1 9 8 6 7 5 5 1 2 4 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 X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000472050 0.000000000 0.000330533 2 1 -0.000195829 0.000000000 -0.000222673 3 1 -0.000276221 0.000000000 -0.000107860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472050 RMS 0.000237568 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.538693D+00 2 0.000000D+00 0.512791D-03 3 -0.104349D+00 0.000000D+00 0.614653D+00 4 -0.448780D-01 0.000000D+00 -0.620702D-01 0.492784D-01 5 0.000000D+00 -0.256395D-03 0.000000D+00 0.000000D+00 0.152826D-03 6 0.301901D-02 0.000000D+00 -0.531795D+00 0.101273D-01 0.000000D+00 7 -0.493815D+00 0.000000D+00 0.166419D+00 -0.440034D-02 0.000000D+00 8 0.000000D+00 -0.256395D-03 0.000000D+00 0.000000D+00 0.103570D-03 9 0.101330D+00 0.000000D+00 -0.828578D-01 0.519429D-01 0.000000D+00 6 7 8 9 6 0.550316D+00 7 -0.131463D-01 0.498215D+00 8 0.000000D+00 0.000000D+00 0.152826D-03 9 -0.185211D-01 -0.153272D+00 0.000000D+00 0.101379D+00 Force constants in internal coordinates: 1 2 3 1 0.549816D+00 2 -0.836326D-02 0.549816D+00 3 0.338749D-01 0.338749D-01 0.163190D+00 Leave Link 716 at Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000331159 RMS 0.000270062 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: R1 R2 A1 R1 0.54982 R2 -0.00836 0.54982 A1 0.03387 0.03387 0.16319 Eigenvalues --- 0.15722 0.54743 0.55818 Angle between quadratic step and forces= 25.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114605 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81296 -0.00023 0.00000 -0.00057 -0.00057 1.81239 R2 1.81296 -0.00023 0.00000 -0.00057 -0.00057 1.81239 A1 1.80446 0.00033 0.00000 0.00227 0.00227 1.80673 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000270 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-5.093298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9594 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9594 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.3881 -DE/DX = 0.0003 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\RMP2-FC\CC-pVTZ\H2O1\\03-Feb-2006\0\\#P GEO M=ALLCHECK GUESS=TCHECK RMP2(FC)/CC-PVTZ FREQ\\H2O MP2/cc-pVTZ\\0,1\O, -0.0974267037,0.,-0.0682189123\H,-0.0421017,0.,0.8895621188\H,0.821515 3293,0.,-0.3438108201\\Version=x86-Linux-G98RevA.7\State=1-A1\HF=-76.0 569307\MP2=-76.3186572\RMSD=1.199e-10\RMSF=2.376e-04\Dipole=0.6244291, 0.,0.43723\DipoleDeriv=-0.3904624,0.,0.0740137,0.,-0.6783226,0.,0.0740 137,0.,-0.44434,0.2583875,0.,-0.0647294,0.,0.3391613,0.,-0.0552583,0., 0.1590137,0.1320749,0.,-0.0092843,0.,0.3391613,0.,-0.0187554,0.,0.2853 263\Polar=7.540641,0.,5.4977076,-0.5119885,0.,7.9133381\PG=C02V [C2(O1 ),SGV(H2)]\NImag=0\\0.53869318,0.,0.00051279,-0.10434857,0.,0.61465272 ,-0.04487804,0.,-0.06207017,0.04927839,0.,-0.00025640,0.,0.,0.00015283 ,0.00301901,0.,-0.53179491,0.01012731,0.,0.55031604,-0.49381513,0.,0.1 6641874,-0.00440034,0.,-0.01314632,0.49821548,0.,-0.00025640,0.,0.,0.0 0010357,0.,0.,0.00015283,0.10132956,0.,-0.08285782,0.05194286,0.,-0.01 852113,-0.15327242,0.,0.10137895\\-0.00047205,0.,-0.00033053,0.0001958 3,0.,0.00022267,0.00027622,0.,0.00010786\\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 60.0 seconds. File lengths (MBytes): RWF= 251 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_1/Gau-23795.inp -scrdir=/work1/user/g98scratch/d5_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23809. 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 3-Feb-2006 ********************************************* %mem=30000000 ----------------------------- #p UHF/cc-pVTZ scfcyc=50 Freq ----------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,7=50,38=4/2; 8/6=4,11=11/1; 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 Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------- H UHF/cc-pVTZ ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H Leave Link 101 at Fri Feb 3 10:51:20 2006, 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 Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (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 H ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Symmetry turned off: Atomic calculation. Stoichiometry H(2) Framework group KH Deg. of freedom 0 Full point group KH NOp 1 Leave Link 202 at Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 14 basis functions 17 primitive gaussians 1 alpha electrons 0 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. Leave Link 301 at Fri Feb 3 10:51:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 14 RedAO= T NBF= 14 NBsUse= 14 1.00D-04 NBFU= 14 Leave Link 302 at Fri Feb 3 10:51:21 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:51:21 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. of initial guess= 0.7500 Leave Link 401 at Fri Feb 3 10:51:22 2006, 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. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. Keep R1 and R2 integrals in memory in canonical form, NReq= 448806. IEnd= 4272 IEndB= 4272 NGot= 30000000 MDV= 29984257 LenX= 29984257 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=-0.472157040995352D+00 DIIS: error= 1.92D-01 at cycle 1. T= 2609. Gap= 0.831 NK=0 IS= 1 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.33D-03 MaxDP=6.20D-02 Cycle 2 Pass 1 IDiag 1: E=-0.496611168961579D+00 Delta-E= -0.024454127966 DIIS: error= 5.26D-02 at cycle 2. Coeff: 0.364D+00-0.136D+01 T= 2443. Gap= 0.853 NK=0 IS= 1 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.25D-03 MaxDP=4.71D-02 Cycle 3 Pass 1 IDiag 1: E=-0.499724780619825D+00 Delta-E= -0.003113611658 DIIS: error= 4.97D-03 at cycle 3. Coeff:-0.146D+00 0.605D+00-0.146D+01 T= 2108. Gap= 0.847 NK=0 IS= 1 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF 0.00e >EF Err=1.1D-11 RMSDP=1.21D-03 MaxDP=1.63D-02 Cycle 4 Pass 1 IDiag 1: E=-0.499809745353776D+00 Delta-E= -0.000084964734 DIIS: error= 1.63D-04 at cycle 4. Coeff:-0.370D-03 0.387D-02 0.115D-01-0.102D+01 RMSDP=3.01D-05 MaxDP=3.80D-04 Cycle 5 Pass 1 IDiag 1: E=-0.499809811301816D+00 Delta-E= -0.000000065948 DIIS: error= 2.08D-07 at cycle 5. Inversion failed. Skipping first 1 fock matrices. Coeff: 0.120D-06 0.489D-04-0.216D-02-0.998D+00 RMSDP=9.03D-09 MaxDP=7.98D-08 SCF Done: E(UHF) = -0.499809811302 A.U. after 5 cycles Convg = 0.9029D-08 -V/T = 2.0000 S**2 = 0.7500 KE= 4.997871260591D-01 PE=-9.995969373609D-01 EE= 0.000000000000D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Feb 3 10:51:22 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 14 NBasis= 14 NAE= 1 NBE= 0 NFC= 0 NFV= 0 NROrb= 14 NOA= 1 NOB= 0 NVA= 13 NVB= 14 *** There is no correlation energy for this system *** Leave Link 801 at Fri Feb 3 10:51:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. 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= 454595. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 6 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:51:22 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l1101.exe) Using compressed storage. Will process 1 atoms per pass. Leave Link 1101 at Fri Feb 3 10:51:23 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 10:51:23 2006, 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 1 atoms at a time, making 1 passes doing MaxLOS=2. 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. FoFDir used for L=0 through L=2. Leave Link 1110 at Fri Feb 3 10:51:24 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. 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= 454603. 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 6 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. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 6 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:51:24 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.49981 Alpha virt. eigenvalues -- 0.34876 0.73749 0.73749 0.73749 2.46973 Alpha virt. eigenvalues -- 3.42991 3.42991 3.42991 3.42991 3.42991 Alpha virt. eigenvalues -- 3.84603 3.84603 3.84603 Beta virt. eigenvalues -- 0.05623 0.49224 0.83538 0.83538 0.83538 Beta virt. eigenvalues -- 2.60126 3.48650 3.48650 3.48650 3.48650 Beta virt. eigenvalues -- 3.48650 3.93361 3.93361 3.93361 Condensed to atoms (all electrons): 1 1 H 1.000000 Total atomic charges: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 1 H 1.000000 Total atomic spin densities: 1 1 H 1.000000 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H 0.28745 1284.83586 458.46151 428.57511 Electronic spatial extent (au): = 2.9911 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Tot= 0.00000000 Quadrupole moment (Debye-Ang): XX= -1.34106678 YY= -1.34106678 ZZ= -1.34106678 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.00000000 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.00000000 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -1.65562245 YYYY= -1.65562245 ZZZZ= -1.65562245 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -0.55187415 XXZZ= -0.55187415 YYZZ= -0.55187415 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 0.000000000000D+00 E-N=-9.995969373610D-01 KE= 4.997871260591D-01 Exact polarizability: 1.885 0.000 1.885 0.000 0.000 1.885 Approx polarizability: 1.218 0.000 1.218 0.000 0.000 1.218 Leave Link 601 at Fri Feb 3 10:51:24 2006, 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 Fri Feb 3 10:51:25 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:51:25 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Feb 3 10:51:26 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l716.exe) Dipole = 1.28011719D-17 2.05288206D-17 1.16689421D-16 Polarizability= 1.88469604D+00-8.50132727D-17 1.88469604D+00 4.33505104D-16-1.04790846D-16 1.88469604D+00 HyperPolar =-6.09798283D-16 2.92029634D-16-6.16474132D-17 1.12241380D-15-2.95757034D-15-1.20269115D-15 -2.51242549D-15-8.05326394D-16-4.07757579D-18 -6.76080609D-15 Full mass-weighted force constant matrix: Low frequencies --- 0.0000 0.0001 0.0001 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) VIBRATIONAL TEMPERATURES: (KELVIN) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010654 Sum of electronic and zero-point Energies= -0.499810 Sum of electronic and thermal Energies= -0.498394 Sum of electronic and thermal Enthalpies= -0.497449 Sum of electronic and thermal Free Energies= -0.510464 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 0.889 2.981 27.392 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 26.014 ROTATIONAL 0.000 0.000 0.000 VIBRATIONAL 0.000 0.000 0.000 Q LOG10(Q) LN(Q) TOTAL BOT 0.795368D+05 4.900568 11.283975 TOTAL V=0 0.795368D+05 4.900568 11.283975 VIB (BOT) 0.100000D+01 0.000000 0.000000 VIB (V=0) 0.100000D+01 0.000000 0.000000 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.397684D+05 4.599538 10.590828 ROTATIONAL 0.100000D+01 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Leave Link 716 at Fri Feb 3 10:51:26 2006, 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 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:51:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\UHF\CC-pVTZ\H1(2)\\03-Feb-2006\0\\#P UHF/CC -PVTZ SCFCYC=50 FREQ\\H UHF/cc-pVTZ\\0,2\H,0.,0.,0.\\Version=x86-Linux -G98RevA.7\HF=-0.4998098\S2=0.75\S2-1=0.\S2A=0.75\RMSD=9.029e-09\RMSF= 9.552e-33\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar =1.884696,0.,1.884696,0.,0.,1.884696\PolarDeriv=0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0., 0.\PG=KH\NImag=0\\0.,0.,0.,0.,0.,0.\\0.,0.,0.\\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d5_1/Gau-23795.inp -scrdir=/work1/user/g98scratch/d5_1/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 23810. 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 3-Feb-2006 ********************************************* %mem=30000000 ----------------------------- #p UHF/cc-pVTZ scfcyc=50 Freq ----------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5/2; 3/5=16,6=1,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,7=50,38=4/2; 8/6=4,11=11/1; 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 Fri Feb 3 10:51:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------- O UHF/cc-pVTZ ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O Leave Link 101 at Fri Feb 3 10:51:26 2006, 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 Fri Feb 3 10:51:26 2006, 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 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Symmetry turned off: Atomic calculation. Stoichiometry O(3) Framework group KH Deg. of freedom 0 Full point group KH NOp 1 Leave Link 202 at Fri Feb 3 10:51:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions 55 primitive gaussians 5 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. Leave Link 301 at Fri Feb 3 10:51:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri Feb 3 10:51:27 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Feb 3 10:51:27 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. of initial guess= 2.0000 Leave Link 401 at Fri Feb 3 10:51:28 2006, 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. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. Keep R1 and R2 integrals in memory in canonical form, NReq= 1544480. IEnd= 6936 IEndB= 6936 NGot= 30000000 MDV= 29599381 LenX= 29599381 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.746239893240027D+02 DIIS: error= 2.40D-01 at cycle 1. T= 2744. Gap= 1.257 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2744. Gap= 0.623 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 3.00e < EF 0.00e >EF Err=6.0D-12 RMSDP=1.42D-02 MaxDP=2.18D-01 Cycle 2 Pass 1 IDiag 1: E=-0.748075974969337D+02 Delta-E= -0.183608172931 DIIS: error= 4.65D-02 at cycle 2. Coeff: 0.144D+00-0.114D+01 T= 2557. Gap= 1.309 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2557. Gap= 0.641 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 3.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.96D-03 MaxDP=3.00D-02 Cycle 3 Pass 1 IDiag 1: E=-0.748116522545200D+02 Delta-E= -0.004054757586 DIIS: error= 7.96D-03 at cycle 3. Coeff:-0.180D-01 0.140D+00-0.112D+01 T= 2208. Gap= 1.303 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2208. Gap= 0.635 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 3.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.18D-04 MaxDP=4.55D-03 Cycle 4 Pass 1 IDiag 1: E=-0.748117384100553D+02 Delta-E= -0.000086155535 DIIS: error= 2.29D-03 at cycle 4. Coeff:-0.242D-02 0.257D-01 0.256D+00-0.128D+01 T= 1219. Gap= 1.304 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 1219. Gap= 0.633 NK=0 IS= 1 IE= 30 NO(<0.9)= 0 NV(>0.1)= 0 3.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.05D-04 MaxDP=2.25D-03 Cycle 5 Pass 1 IDiag 1: E=-0.748117542945261D+02 Delta-E= -0.000015884471 DIIS: error= 8.10D-04 at cycle 5. Coeff: 0.227D-02-0.206D-01 0.665D-01 0.244D+00-0.129D+01 RMSDP=4.62D-05 MaxDP=9.53D-04 Cycle 6 Pass 1 IDiag 1: E=-0.748117564444347D+02 Delta-E= -0.000002149909 DIIS: error= 2.22D-04 at cycle 6. Coeff:-0.727D-03 0.613D-02-0.465D-01 0.640D-01 0.366D+00-0.139D+01 RMSDP=1.56D-05 MaxDP=2.45D-04 Cycle 7 Pass 1 IDiag 1: E=-0.748117566164158D+02 Delta-E= -0.000000171981 DIIS: error= 3.17D-05 at cycle 7. Coeff: 0.594D-04-0.436D-03 0.784D-02-0.323D-01 0.189D-01 0.154D+00 Coeff:-0.115D+01 RMSDP=1.45D-06 MaxDP=2.25D-05 Cycle 8 Pass 1 IDiag 1: E=-0.748117566193961D+02 Delta-E= -0.000000002980 DIIS: error= 1.07D-05 at cycle 8. Coeff: 0.101D-05-0.432D-04-0.171D-02 0.120D-01-0.285D-01 0.905D-02 Coeff: 0.428D+00-0.142D+01 RMSDP=4.33D-07 MaxDP=8.00D-06 Cycle 9 Pass 1 IDiag 1: E=-0.748117566196029D+02 Delta-E= -0.000000000207 DIIS: error= 6.96D-07 at cycle 9. Coeff:-0.698D-06 0.110D-04 0.252D-03-0.216D-02 0.694D-02-0.628D-02 Coeff:-0.811D-01 0.351D+00-0.127D+01 RMSDP=4.91D-08 MaxDP=8.90D-07 Cycle 10 Pass 1 IDiag 1: E=-0.748117566196052D+02 Delta-E= -0.000000000002 DIIS: error= 8.39D-08 at cycle 10. Coeff:-0.810D-08-0.308D-06-0.302D-04 0.245D-03-0.835D-03 0.906D-03 Coeff: 0.849D-02-0.427D-01 0.244D+00-0.121D+01 RMSDP=5.24D-09 MaxDP=1.01D-07 SCF Done: E(UHF) = -74.8117566196 A.U. after 10 cycles Convg = 0.5236D-08 -V/T = 1.9999 S**2 = 2.0072 KE= 7.481999772643D+01 PE=-1.780867966190D+02 EE= 2.845504227296D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0072, after 2.0000 Leave Link 502 at Fri Feb 3 10:51:28 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l801.exe) Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 3 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 3 NVA= 25 NVB= 27 Leave Link 801 at Fri Feb 3 10:51:28 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. 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= 1547655. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 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. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:51:29 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l1101.exe) Using compressed storage. Will process 1 atoms per pass. Leave Link 1101 at Fri Feb 3 10:51:30 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l1102.exe) Use density number 0. Leave Link 1102 at Fri Feb 3 10:51:30 2006, 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 1 atoms at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir used for L=0 through L=3. Leave Link 1110 at Fri Feb 3 10:51:31 2006, MaxMem= 30000000 cpu: 1.1 (Enter /u1/pgm/g98/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. 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= 1547663. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 6 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. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Leave Link 1002 at Fri Feb 3 10:51:32 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.70349 -1.41432 -0.70605 -0.70605 -0.60704 Alpha virt. eigenvalues -- 0.69738 0.69738 0.74236 0.88589 1.61134 Alpha virt. eigenvalues -- 1.61134 1.66061 1.66061 1.67819 3.93611 Alpha virt. eigenvalues -- 3.93611 4.01148 5.40873 5.40873 5.45696 Alpha virt. eigenvalues -- 5.45696 5.48654 5.48654 5.49652 6.51380 Alpha virt. eigenvalues -- 6.51380 6.58265 6.58265 6.60589 7.48328 Beta occ. eigenvalues -- -20.62573 -1.07404 -0.52000 Beta virt. eigenvalues -- 0.11210 0.11210 0.77257 0.87162 0.87162 Beta virt. eigenvalues -- 0.96804 1.74018 1.74761 1.74761 1.77493 Beta virt. eigenvalues -- 1.77493 4.05880 4.11443 4.11443 5.53085 Beta virt. eigenvalues -- 5.53085 5.54186 5.54186 5.54836 5.54836 Beta virt. eigenvalues -- 5.55050 6.69846 6.70265 6.70265 6.71587 Beta virt. eigenvalues -- 6.71587 7.57476 Condensed to atoms (all electrons): 1 1 O 8.000000 Total atomic charges: 1 1 O 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 1 O 2.000000 Total atomic spin densities: 1 1 O 2.000000 Sum of Mulliken spin densities= 2.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) -0.01072 3.24939 1.15946 1.08388 Electronic spatial extent (au): = 11.0692 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Tot= 0.00000000 Quadrupole moment (Debye-Ang): XX= -5.78086111 YY= -4.55383799 ZZ= -4.55383799 XY= 0.00000000 XZ= 0.00000000 YZ= 0.00000000 Octapole moment (Debye-Ang**2): XXX= 0.00000000 YYY= 0.00000000 ZZZ= 0.00000000 XYY= 0.00000000 XXY= 0.00000000 XXZ= 0.00000000 XZZ= 0.00000000 YZZ= 0.00000000 YYZ= 0.00000000 XYZ= 0.00000000 Hexadecapole moment (Debye-Ang**3): XXXX= -4.46075044 YYYY= -2.90634684 ZZZZ= -2.90634684 XXXY= 0.00000000 XXXZ= 0.00000000 YYYX= 0.00000000 YYYZ= 0.00000000 ZZZX= 0.00000000 ZZZY= 0.00000000 XXYY= -1.22755998 XXZZ= -1.22755998 YYZZ= -0.96878228 XXYZ= 0.00000000 YYXZ= 0.00000000 ZZXY= 0.00000000 N-N= 0.000000000000D+00 E-N=-1.780867966037D+02 KE= 7.481999772643D+01 Exact polarizability: 2.351 0.000 2.853 0.000 0.000 2.853 Approx polarizability: 1.908 0.000 2.313 0.000 0.000 2.313 Leave Link 601 at Fri Feb 3 10:51:33 2006, 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 Fri Feb 3 10:51:34 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Feb 3 10:51:34 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Feb 3 10:51:36 2006, MaxMem= 30000000 cpu: 2.6 (Enter /u1/pgm/g98/l716.exe) Dipole =-6.01344117D-17 7.84506477D-18 4.62129109D-17 Polarizability= 2.35108110D+00 2.32276592D-16 2.85298249D+00 -1.34996745D-15-8.27659452D-16 2.85298249D+00 HyperPolar =-3.03023346D-15 8.48650537D-16 2.03601278D-15 9.69482376D-16-7.32774296D-16-2.34596026D-16 -6.87967220D-17-1.48387319D-15-2.82496232D-16 -4.32726042D-15 Full mass-weighted force constant matrix: Low frequencies --- 0.0002 0.0002 0.0003 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Molecular mass: 15.99491 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) VIBRATIONAL TEMPERATURES: (KELVIN) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.014952 Sum of electronic and zero-point Energies= -74.811757 Sum of electronic and thermal Energies= -74.810340 Sum of electronic and thermal Enthalpies= -74.809396 Sum of electronic and thermal Free Energies= -74.826709 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 0.889 2.981 36.438 ELECTRONIC 0.000 0.000 2.183 TRANSLATIONAL 0.889 2.981 34.255 ROTATIONAL 0.000 0.000 0.000 VIBRATIONAL 0.000 0.000 0.000 Q LOG10(Q) LN(Q) TOTAL BOT 0.754318D+07 6.877555 15.836155 TOTAL V=0 0.754318D+07 6.877555 15.836155 VIB (BOT) 0.100000D+01 0.000000 0.000000 VIB (V=0) 0.100000D+01 0.000000 0.000000 ELECTRONIC 0.300000D+01 0.477121 1.098612 TRANSLATIONAL 0.251439D+07 6.400433 14.737542 ROTATIONAL 0.100000D+01 0.000000 0.000000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Leave Link 716 at Fri Feb 3 10:51:36 2006, 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 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Feb 3 10:51:37 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\Freq\UHF\CC-pVTZ\O1(3)\\03-Feb-2006\0\\#P UHF/CC -PVTZ SCFCYC=50 FREQ\\O UHF/cc-pVTZ\\0,3\O,0.,0.,0.\\Version=x86-Linux -G98RevA.7\HF=-74.8117566\S2=2.0072\S2-1=0.\S2A=2.000017\RMSD=5.236e-0 9\RMSF=4.822e-31\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0 .\Polar=2.3510811,0.,2.8529825,0.,0.,2.8529825\PolarDeriv=0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\HyperPolar=0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.\PG=KH\NImag=0\\0.,0.,0.,0.,0.,0.\\0.,0.,0.\\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 98. 178.988u 37.744s 3:37.48 99.6% 0+0k 0+0io 93506pf+0w Files used were: total 0