Entering Gaussian System, Link 0=g98 Input=OH_BHHLYP_ccpvdz.com Output=OH_BHHLYP_ccpvdz.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-16085.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 16086. 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.11, 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, P. Salvador, J. J. Dannenberg, 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, 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, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 26-May-2003 ********************************************** %chk=OHmp4.chk ----------------------------- #p BHandHLYP/cc-pvdz opt freq ----------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-3/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon May 26 11:30:55 2003, MaxMem= 0 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ------------ OH_BHandHLYP ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 B1 Variables: B1 0.96 Leave Link 101 at Mon May 26 11:30:55 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:30:55 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/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 0.960000 --------------------------------------------------------------------- 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 0.106667 2 1 0 0.000000 0.000000 -0.853333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 578.3977880 578.3977880 Isotopes: O-16,H-1 Leave Link 202 at Mon May 26 11:30:56 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 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. 19 basis functions 40 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.4098104083 Hartrees. Leave Link 301 at Mon May 26 11:30:56 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 4 4 NBsUse= 19 1.00D-04 NBFU= 10 1 4 4 Leave Link 302 at Mon May 26 11:30:58 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:30:58 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Beta Orbitals: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) of initial guess= 0.7519 Leave Link 401 at Mon May 26 11:30:59 2003, MaxMem= 6291456 cpu: 0.6 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 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 64 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= 480262. IEnd= 5938 IEndB= 5938 NGot= 6291456 MDV= 6245881 LenX= 6245881 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.799408210746867D+02 DIIS: error= 4.10D-01 at cycle 1. T= 3000. Gap= 0.422 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=9.7D-11 T= 3000. Gap= 0.322 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=7.8D-11 RMSDP=2.22D-02 MaxDP=2.31D-01 Cycle 2 Pass 0 IDiag 1: E=-0.800736884288968D+02 Delta-E= -0.132867354210 DIIS: error= 1.24D-01 at cycle 2. Coeff:-0.174D+00-0.826D+00 T= 2850. Gap= 0.579 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= 2850. Gap= 0.336 NK=4 IS= 1 IE= 10 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=4.4D-16 RMSDP=1.18D-02 MaxDP=9.98D-02 Cycle 3 Pass 0 IDiag 1: E=-0.801047419458194D+02 Delta-E= -0.031053516923 DIIS: error= 6.26D-02 at cycle 3. Coeff: 0.851D-02-0.315D+00-0.694D+00 T= 2400. Gap= 0.516 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 2400. Gap= 0.332 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=4.1D-11 RMSDP=3.47D-03 MaxDP=3.40D-02 Cycle 4 Pass 0 IDiag 1: E=-0.801132266994636D+02 Delta-E= -0.008484753644 DIIS: error= 2.40D-03 at cycle 4. Coeff: 0.101D-02 0.438D-01 0.924D-01-0.114D+01 T= 1942. Gap= 0.514 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 5.00e < EF 0.00e >EF Err=0.0D+00 T= 1942. Gap= 0.331 NK=0 IS= 1 IE= 19 NO(<0.9)= 0 NV(>0.1)= 0 4.00e < EF 0.00e >EF Err=2.9D-11 RMSDP=3.35D-04 MaxDP=2.56D-03 Cycle 5 Pass 0 IDiag 1: E=-0.801132601497772D+02 Delta-E= -0.000033450314 DIIS: error= 3.93D-04 at cycle 5. Coeff:-0.362D-03 0.124D-01 0.290D-01-0.930D-01-0.948D+00 RMSDP=5.42D-05 MaxDP=4.89D-04 Cycle 6 Pass 0 IDiag 1: E=-0.801132610846400D+02 Delta-E= -0.000000934863 DIIS: error= 1.14D-04 at cycle 6. Coeff: 0.605D-04-0.274D-02-0.586D-02 0.361D-01 0.147D+00-0.117D+01 RMSDP=1.34D-05 MaxDP=1.44D-04 Cycle 7 Pass 0 IDiag 1: E=-0.801132611537402D+02 Delta-E= -0.000000069100 DIIS: error= 4.32D-05 at cycle 7. Coeff:-0.304D-04 0.139D-02 0.288D-02-0.214D-01-0.583D-01 0.869D+00 Coeff:-0.179D+01 RMSDP=8.43D-06 MaxDP=7.99D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E=-0.801132624728323D+02 Delta-E= -0.000001319092 DIIS: error= 8.24D-06 at cycle 1. RMSDP=8.43D-06 MaxDP=7.99D-05 Cycle 9 Pass 1 IDiag 1: E=-0.801132624730617D+02 Delta-E= -0.000000000229 DIIS: error= 2.08D-06 at cycle 2. Coeff: 0.119D+00-0.112D+01 RMSDP=2.50D-07 MaxDP=2.55D-06 Cycle 10 Pass 1 IDiag 1: E=-0.801132624730837D+02 Delta-E= -0.000000000022 DIIS: error= 1.08D-06 at cycle 3. Coeff: 0.627D-01-0.225D+00-0.838D+00 RMSDP=9.55D-08 MaxDP=9.99D-07 Cycle 11 Pass 1 IDiag 1: E=-0.801132624730877D+02 Delta-E= -0.000000000004 DIIS: error= 6.08D-07 at cycle 4. Coeff:-0.191D-01 0.229D+00-0.961D-01-0.111D+01 RMSDP=6.90D-08 MaxDP=7.04D-07 Cycle 12 Pass 1 IDiag 1: E=-0.801132624730891D+02 Delta-E= -0.000000000001 DIIS: error= 2.03D-07 at cycle 5. Coeff:-0.949D-02 0.348D-01 0.120D+00-0.318D-01-0.111D+01 RMSDP=2.35D-08 MaxDP=2.49D-07 Cycle 13 Pass 1 IDiag 1: E=-0.801132624730893D+02 Delta-E= 0.000000000000 DIIS: error= 2.87D-08 at cycle 6. Coeff: 0.139D-02-0.165D-01-0.697D-03 0.791D-01 0.916D-01-0.115D+01 RMSDP=4.77D-09 MaxDP=5.18D-08 SCF Done: E(UB+HF-LYP) = -75.7034520648 A.U. after 13 cycles Convg = 0.4774D-08 -V/T = 2.0034 S**2 = 0.7523 KE= 7.544414063313D+01 PE=-1.883274114253D+02 EE= 3.277000831907D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Leave Link 502 at Mon May 26 11:31:10 2003, MaxMem= 6291456 cpu: 9.6 (Enter /uufs/icebox/sys/gaussian/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) (PI) (SG) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.74728 -1.15165 -0.54673 -0.49364 -0.41423 Alpha virt. eigenvalues -- 0.09945 0.64655 0.93529 0.98413 0.98715 Alpha virt. eigenvalues -- 1.36047 1.37993 1.47088 2.19206 2.65998 Alpha virt. eigenvalues -- 2.66082 2.99024 3.04497 3.73275 Beta occ. eigenvalues -- -19.71839 -1.05520 -0.51608 -0.38351 Beta virt. eigenvalues -- -0.05274 0.10778 0.65411 0.99905 1.00333 Beta virt. eigenvalues -- 1.06135 1.37827 1.38176 1.50632 2.20973 Beta virt. eigenvalues -- 2.75087 2.75575 3.05672 3.07014 3.75966 Condensed to atoms (all electrons): 1 2 1 O 7.842748 0.327456 2 H 0.327456 0.502339 Total atomic charges: 1 1 O -0.170204 2 H 0.170204 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 1.026488 0.001909 2 H 0.001909 -0.030306 Total atomic spin densities: 1 1 O 1.028397 2 H -0.028397 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.17507 -106.13408 -37.87129 -35.40252 2 H -0.01412 -63.13646 -22.52866 -21.06005 Electronic spatial extent (au): = 14.7015 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7262 Tot= 1.7262 Quadrupole moment (Debye-Ang): XX= -5.1567 YY= -6.2898 ZZ= -4.3929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8195 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1514 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2475 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.1187 YYYY= -4.3484 ZZZZ= -4.6112 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2445 XXZZ= -1.5229 YYZZ= -1.7483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.409810408333D+00 E-N=-1.883274113829D+02 KE= 7.544414063313D+01 Symmetry A1 KE= 3.416219321790D+01 Symmetry A2 KE= 1.875953900524D-68 Symmetry B1 KE= 2.512959320053D+00 Symmetry B2 KE= 2.412428482059D+00 Leave Link 601 at Mon May 26 11:31:10 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:31:13 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:31:13 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:31:15 2003, MaxMem= 6291456 cpu: 1.5 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 0.00000000D+00 2.38400946D-33-6.79148006D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.010037118 2 1 0.000000000 0.000000000 0.010037118 ------------------------------------------------------------------- Cartesian Forces: Max 0.010037118 RMS 0.005794933 Leave Link 716 at Mon May 26 11:31:15 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010037118 RMS 0.010037118 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 0.55473 Eigenvalues --- 0.55473 RFO step: Lambda=-1.81547814D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01278990 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 1.81414 0.01004 0.00000 0.01809 0.01809 1.83222 Item Value Threshold Converged? Maximum Force 0.010037 0.000450 NO RMS Force 0.010037 0.000300 NO Maximum Displacement 0.009044 0.001800 NO RMS Displacement 0.012790 0.001200 NO Predicted change in Energy=-9.074421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:31:16 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.111452 2 1 0 0.000000 0.000000 0.858119 --------------------------------------------------------------------- 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 0.107730 2 1 0 0.000000 0.000000 -0.861841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 567.0343192 567.0343192 Isotopes: O-16,H-1 Leave Link 202 at Mon May 26 11:31:16 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 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. 19 basis functions 40 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3662769469 Hartrees. Leave Link 301 at Mon May 26 11:31:16 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 4 4 NBsUse= 19 1.00D-04 NBFU= 10 1 4 4 Leave Link 302 at Mon May 26 11:31:18 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:31:19 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/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) (PI) (SG) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) of initial guess= 0.7523 Leave Link 401 at Mon May 26 11:31:19 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 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 64 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= 480262. IEnd= 5938 IEndB= 5938 NGot= 6291456 MDV= 6245881 LenX= 6245881 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=-0.800697912671263D+02 DIIS: error= 1.87D-03 at cycle 1. RMSDP=3.36D-04 MaxDP=2.65D-03 Cycle 2 Pass 1 IDiag 1: E=-0.800698196989347D+02 Delta-E= -0.000028431808 DIIS: error= 5.89D-04 at cycle 2. Coeff:-0.446D-01-0.955D+00 RMSDP=6.12D-05 MaxDP=4.95D-04 Cycle 3 Pass 1 IDiag 1: E=-0.800698207576934D+02 Delta-E= -0.000001058759 DIIS: error= 3.70D-04 at cycle 3. Coeff: 0.293D-01-0.290D+00-0.739D+00 RMSDP=2.47D-05 MaxDP=2.40D-04 Cycle 4 Pass 1 IDiag 1: E=-0.800698210073695D+02 Delta-E= -0.000000249676 DIIS: error= 7.47D-05 at cycle 4. Coeff: 0.118D-01-0.841D-02-0.206D+00-0.797D+00 RMSDP=5.36D-06 MaxDP=4.36D-05 Cycle 5 Pass 1 IDiag 1: E=-0.800698210238157D+02 Delta-E= -0.000000016446 DIIS: error= 1.54D-05 at cycle 5. Coeff:-0.236D-02 0.131D-01 0.477D-01 0.119D+00-0.118D+01 RMSDP=1.84D-06 MaxDP=1.97D-05 Cycle 6 Pass 1 IDiag 1: E=-0.800698210248310D+02 Delta-E= -0.000000001015 DIIS: error= 4.56D-06 at cycle 6. Coeff: 0.748D-03-0.635D-02-0.167D-01-0.368D-01 0.665D+00-0.161D+01 RMSDP=8.46D-07 MaxDP=8.10D-06 Cycle 7 Pass 1 IDiag 1: E=-0.800698210250027D+02 Delta-E= -0.000000000172 DIIS: error= 1.04D-06 at cycle 7. Coeff:-0.160D-04 0.637D-03 0.114D-02 0.901D-04-0.913D-01 0.472D+00 Coeff:-0.138D+01 RMSDP=2.16D-07 MaxDP=2.18D-06 Cycle 8 Pass 1 IDiag 1: E=-0.800698210250109D+02 Delta-E= -0.000000000008 DIIS: error= 5.62D-08 at cycle 8. Coeff:-0.436D-05-0.997D-05-0.910D-04 0.271D-04 0.838D-02-0.574D-01 Coeff: 0.212D+00-0.116D+01 RMSDP=7.54D-09 MaxDP=7.76D-08 SCF Done: E(UB+HF-LYP) = -75.7035440781 A.U. after 8 cycles Convg = 0.7536D-08 -V/T = 2.0037 S**2 = 0.7523 KE= 7.542719325273D+01 PE=-1.882343247149D+02 EE= 3.273731043716D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Leave Link 502 at Mon May 26 11:31:29 2003, MaxMem= 6291456 cpu: 9.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:31:31 2003, MaxMem= 6291456 cpu: 1.7 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:31:31 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:31:33 2003, MaxMem= 6291456 cpu: 1.6 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000243723 2 1 0.000000000 0.000000000 0.000243723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243723 RMS 0.000140713 Leave Link 716 at Mon May 26 11:31:33 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243723 RMS 0.000243723 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= 1.01D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.54144 Eigenvalues --- 0.54144 RFO step: Lambda= 2.98155597D-18. Quartic linear search produced a step of 0.02574. Iteration 1 RMS(Cart)= 0.00032927 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 1.83222 0.00024 0.00047 0.00000 0.00047 1.83269 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000244 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.870177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9696 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:31:34 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.107730 2 1 0 0.000000 0.000000 0.861841 --------------------------------------------------------------------- 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 0.107730 2 1 0 0.000000 0.000000 -0.861841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 567.0343192 567.0343192 Isotopes: O-16,H-1 Leave Link 202 at Mon May 26 11:31:34 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/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) (PI) (SG) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.74799 -1.14893 -0.54484 -0.49326 -0.41383 Alpha virt. eigenvalues -- 0.09753 0.63866 0.93508 0.98612 0.98690 Alpha virt. eigenvalues -- 1.35929 1.37845 1.47024 2.17044 2.66039 Alpha virt. eigenvalues -- 2.66117 2.98087 3.03568 3.72221 Beta occ. eigenvalues -- -19.71907 -1.05213 -0.51443 -0.38309 Beta virt. eigenvalues -- -0.05230 0.10602 0.64582 1.00117 1.00307 Beta virt. eigenvalues -- 1.06116 1.37664 1.37997 1.50584 2.18768 Beta virt. eigenvalues -- 2.75129 2.75616 3.04751 3.06111 3.74937 Condensed to atoms (all electrons): 1 2 1 O 7.850970 0.323733 2 H 0.323733 0.501563 Total atomic charges: 1 1 O -0.174703 2 H 0.174703 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 1.027671 0.001699 2 H 0.001699 -0.031069 Total atomic spin densities: 1 1 O 1.029370 2 H -0.029370 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.17479 -105.96340 -37.81039 -35.34559 2 H -0.01431 -63.94282 -22.81639 -21.32903 Electronic spatial extent (au): = 14.7625 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7315 Tot= 1.7315 Quadrupole moment (Debye-Ang): XX= -5.1667 YY= -6.3001 ZZ= -4.3758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8421 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1444 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2421 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.1307 YYYY= -4.3612 ZZZZ= -4.6396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2486 XXZZ= -1.5389 YYZZ= -1.7646 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.366276946897D+00 E-N=-1.882343247817D+02 KE= 7.542719325273D+01 Symmetry A1 KE= 3.415389741426D+01 Symmetry A2 KE= 2.971283499737D-69 Symmetry B1 KE= 2.513557278422D+00 Symmetry B2 KE= 2.412938536169D+00 Leave Link 601 at Mon May 26 11:31:35 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) Final structure in terms of initial Z-matrix: O H,1,B1 Variables: B1=0.96957157 1\1\GINC-IB121\FOpt\UBHandHLYP\CC-pVDZ\H1O1(2)\HUYNH\26-May-2003\0\\#P BHANDHLYP/CC-PVDZ OPT FREQ\\OH_BHandHLYP\\0,2\O,0.,0.,-0.1077301744\H ,0.,0.,0.8618413951\\Version=x86-Linux-G98RevA.11\HF=-75.7035441\S2=0. 752302\S2-1=0.\S2A=0.750003\RMSD=7.536e-09\RMSF=1.407e-04\Dipole=0.,0. ,0.6812326\PG=C*V [C*(H1O1)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Leave Link 9999 at Mon May 26 11:31:35 2003, MaxMem= 6291456 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98. (Enter /uufs/icebox/sys/gaussian/g98/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------- #P Geom=AllCheck Guess=TCheck UBHandHLYP/CC-pVDZ Freq ----------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=101,7=2/1; 5/5=2,42=-3/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon May 26 11:31:35 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ------------ OH_BHandHLYP ------------ Redundant internal coordinates taken from checkpoint file: OHmp4.chk Charge = 0 Multiplicity = 2 O,0,0.,0.,-0.1077301744 H,0,0.,0.,0.8618413951 Recover connectivity data from disk. Leave Link 101 at Mon May 26 11:31:35 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9696 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 Mon May 26 11:31:35 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.107730 2 1 0 0.000000 0.000000 0.861841 --------------------------------------------------------------------- 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 0.107730 2 1 0 0.000000 0.000000 -0.861841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 567.0343192 567.0343192 Isotopes: O-16,H-1 Leave Link 202 at Mon May 26 11:31:36 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 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. 19 basis functions 40 primitive gaussians 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3662769469 Hartrees. Leave Link 301 at Mon May 26 11:31:36 2003, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 4 4 NBsUse= 19 1.00D-04 NBFU= 10 1 4 4 Leave Link 302 at Mon May 26 11:31:38 2003, MaxMem= 6291456 cpu: 1.4 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 26 11:31:38 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the checkpoint file: OHmp4.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) (PI) (SG) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) of initial guess= 0.7523 Leave Link 401 at Mon May 26 11:31:39 2003, MaxMem= 6291456 cpu: 0.5 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 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 64 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= 480262. IEnd= 5938 IEndB= 5938 NGot= 6291456 MDV= 6245881 LenX= 6245881 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=-0.800698210250108D+02 DIIS: error= 8.90D-09 at cycle 1. RMSDP=8.52D-10 MaxDP=8.01D-09 SCF Done: E(UB+HF-LYP) = -75.7035440781 A.U. after 1 cycles Convg = 0.8517D-09 -V/T = 2.0037 S**2 = 0.7523 KE= 7.542719329751D+01 PE=-1.882343248265D+02 EE= 3.273731050397D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Leave Link 502 at Mon May 26 11:31:41 2003, MaxMem= 6291456 cpu: 1.6 (Enter /uufs/icebox/sys/gaussian/g98/l801.exe) Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 4 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 4 NVA= 14 NVB= 15 Leave Link 801 at Mon May 26 11:31:41 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1101.exel) Using compressed storage. Will process 2 atoms per pass. Leave Link 1101 at Mon May 26 11:31:44 2003, MaxMem= 6291456 cpu: 1.5 (Enter /uufs/icebox/sys/gaussian/g98/l1102.exe) Use density number 0. Leave Link 1102 at Mon May 26 11:31:44 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1110.exel) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456. 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 Mon May 26 11:31:48 2003, MaxMem= 6291456 cpu: 3.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1002.exel) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Store integrals in memory, NReq= 484455. 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. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Leave Link 1002 at Mon May 26 11:31:58 2003, MaxMem= 6291456 cpu: 9.2 (Enter /uufs/icebox/sys/gaussian/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) (PI) (SG) (PI) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (SG) (?A) (?A) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.74799 -1.14893 -0.54484 -0.49326 -0.41383 Alpha virt. eigenvalues -- 0.09753 0.63866 0.93508 0.98612 0.98690 Alpha virt. eigenvalues -- 1.35929 1.37845 1.47024 2.17044 2.66039 Alpha virt. eigenvalues -- 2.66117 2.98087 3.03568 3.72221 Beta occ. eigenvalues -- -19.71907 -1.05213 -0.51443 -0.38309 Beta virt. eigenvalues -- -0.05230 0.10602 0.64582 1.00117 1.00307 Beta virt. eigenvalues -- 1.06116 1.37664 1.37997 1.50584 2.18768 Beta virt. eigenvalues -- 2.75129 2.75616 3.04751 3.06111 3.74937 Condensed to atoms (all electrons): 1 2 1 O 7.850970 0.323733 2 H 0.323733 0.501563 Total atomic charges: 1 1 O -0.174703 2 H 0.174703 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 1.027671 0.001699 2 H 0.001699 -0.031069 Total atomic spin densities: 1 1 O 1.029370 2 H -0.029370 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.17479 -105.96337 -37.81038 -35.34558 2 H -0.01431 -63.94284 -22.81640 -21.32904 Electronic spatial extent (au): = 14.7625 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7315 Tot= 1.7315 Quadrupole moment (Debye-Ang): XX= -5.1667 YY= -6.3001 ZZ= -4.3758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8421 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1444 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2421 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.1307 YYYY= -4.3612 ZZZZ= -4.6396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2486 XXZZ= -1.5389 YYZZ= -1.7646 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.366276946897D+00 E-N=-1.882343248623D+02 KE= 7.542719329751D+01 Symmetry A1 KE= 3.415389741099D+01 Symmetry A2 KE= 2.971283396908D-69 Symmetry B1 KE= 2.513557259436D+00 Symmetry B2 KE= 2.412938540704D+00 Exact polarizability: 2.677 0.000 2.321 0.000 0.000 5.696 Approx polarizability: 2.514 0.000 2.128 0.000 0.000 5.850 Leave Link 601 at Mon May 26 11:31:59 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon May 26 11:32:01 2003, MaxMem= 6291456 cpu: 2.1 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 26 11:32:01 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon May 26 11:32:07 2003, MaxMem= 6291456 cpu: 4.9 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 0.00000000D+00-1.01117224D-33-6.81232580D-01 Polarizability= 2.67675114D+00-4.87741353D-11 2.32060289D+00 9.97718270D-11-4.12746224D-10 5.69552275D+00 Full mass-weighted force constant matrix: Low frequencies --- -61.4011 -56.3289 0.0004 0.0005 0.0016 3821.3431 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 -- 3821.3431 Red. masses -- 1.0671 Frc consts -- 9.1809 IR Inten -- 13.2885 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 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 3.18277 3.18277 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) 27.21320 ROTATIONAL CONSTANT (GHZ) 567.034319 Zero-point vibrational energy 22856.7 (Joules/Mol) 5.46288 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 5498.03 (KELVIN) Zero-point correction= 0.008706 (Hartree/Particle) Thermal correction to Energy= 0.011066 Thermal correction to Enthalpy= 0.012010 Thermal correction to Gibbs Free Energy= -0.008211 Sum of electronic and zero-point Energies= -75.694838 Sum of electronic and thermal Energies= -75.692478 Sum of electronic and thermal Enthalpies= -75.691534 Sum of electronic and thermal Free Energies= -75.711755 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 6.944 4.968 42.559 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 34.437 ROTATIONAL 0.592 1.987 6.744 VIBRATIONAL 5.463 0.000 0.000 Q LOG10(Q) LN(Q) TOTAL BOT 0.597895D+04 3.776625 8.696000 TOTAL V=0 0.603843D+08 7.780924 17.916240 VIB (BOT) 0.990150D-04 -4.004299 -9.220239 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 0.109561D+02 1.039655 2.393895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000243724 2 1 0.000000000 0.000000000 0.000243724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243724 RMS 0.000140714 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.135267D-03 2 0.000000D+00 -0.113842D-03 3 0.000000D+00 0.000000D+00 0.523928D+00 4 0.135267D-03 0.000000D+00 0.000000D+00 -0.135267D-03 5 0.000000D+00 0.113842D-03 0.000000D+00 0.000000D+00 -0.113842D-03 6 0.000000D+00 0.000000D+00 -0.523928D+00 0.000000D+00 0.000000D+00 6 6 0.523928D+00 Force constants in internal coordinates: 1 1 0.523928D+00 Leave Link 716 at Mon May 26 11:32:07 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243724 RMS 0.000243724 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 0.52393 Eigenvalues --- 0.52393 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032894 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 1.83222 0.00024 0.00000 0.00047 0.00047 1.83269 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000244 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.668831D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9696 -DE/DX = 0.0002 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon May 26 11:32:07 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) 1\1\GINC-IB121\Freq\UBHandHLYP\CC-pVDZ\H1O1(2)\HUYNH\26-May-2003\0\\#P GEOM=ALLCHECK GUESS=TCHECK UBHANDHLYP/CC-PVDZ FREQ\\OH_BHandHLYP\\0,2 \O,0.,0.,-0.1077301744\H,0.,0.,0.8618413951\\Version=x86-Linux-G98RevA .11\HF=-75.7035441\S2=0.752302\S2-1=0.\S2A=0.750003\RMSD=8.517e-10\RMS F=1.407e-04\Dipole=0.,0.,0.6812326\DipoleDeriv=-0.3717519,0.,0.,0.,-0. 3718151,0.,0.,0.,-0.1136797,0.3717519,0.,0.,0.,0.3718151,0.,0.,0.,0.11 36797\Polar=2.6767511,0.,2.3206029,0.,0.,5.6955227\PG=C*V [C*(H1O1)]\N Imag=0\\-0.00013527,0.,-0.00011384,0.,0.,0.52392809,0.00013527,0.,0.,- 0.00013527,0.,0.00011384,0.,0.,-0.00011384,0.,0.,-0.52392809,0.,0.,0.5 2392809\\0.,0.,0.00024372,0.,0.,-0.00024372\\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 98.