Entering Gaussian System, Link 0=g94 Input=h2o.com Output=h2o.log Initial command: /programs/g94/l1.exe /work/g94-28431.inp -scrdir=/work/ Entering Link 1 = /programs/g94/l1.exe PID= 10769. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 Cite this work as: Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************** Gaussian 94: IBM-RS6000-G94RevB.3 30-May-1995 14-Nov-1996 ********************************************** ---------------------------------- #HF 6-31G* opt gfprint Iop(5/33=1) ---------------------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,24=1,25=1,30=1/1,2,3; 4//1; 5/5=2,33=1,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,33=1,38=4/2; 7//1,2,3,16; 1//3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------- Wasser Test ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H1 O roh H2 O roh H1 angle Variables: roh 0.94766 angle 105.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9477 estimate D2E/DX2 ! ! R2 R(3,1) 0.9477 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.5 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 .000000 .000000 .000000 2 1 .000000 .000000 .947664 3 1 .913198 .000000 -.253252 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O .000000 2 H .947664 .000000 3 H .947664 1.508685 .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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 .000000 .000000 .114723 2 1 .000000 .754342 -.458892 3 1 .000000 -.754342 -.458892 ---------------------------------------------------------- Rotational constants (GHZ): 858.0370318 440.6208344 291.1228606 Isotopes: O-16,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) *********************************************************************************************************************************** * ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS * *********************************************************************************************************************************** * * FUNCTION SHELL SCALE * * * ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF * *********************************************************************************************************************************** * O .00000 .00000 .21680 * + 1 1.00 + .548467D+04 .183107D-02 .000000D+00 .000000D+00 .000000D+00 * .825235D+03 .139502D-01 .000000D+00 .000000D+00 .000000D+00* * .188047D+03 .684451D-01 .000000D+00 .000000D+00 .000000D+00* * .529645D+02 .232714D+00 .000000D+00 .000000D+00 .000000D+00* * .168976D+02 .470193D+00 .000000D+00 .000000D+00 .000000D+00* * .579964D+01 .358521D+00 .000000D+00 .000000D+00 .000000D+00* * 2- 5 1.00 * + .155396D+02-.110778D+00 .708743D-01 .000000D+00 .000000D+00 * .359993D+01-.148026D+00 .339753D+00 .000000D+00 .000000D+00* * .101376D+01 .113077D+01 .727159D+00 .000000D+00 .000000D+00* * 6- 9 1.00 * + .270006D+00 .100000D+01 .100000D+01 .000000D+00 .000000D+00 * 10- 15 1.00 * + .800000D+00 .000000D+00 .000000D+00 .100000D+01 .000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H .00000 1.42550 -.86718 * + 16 1.00 + .187311D+02 .334946D-01 .000000D+00 .000000D+00 .000000D+00 * .282539D+01 .234727D+00 .000000D+00 .000000D+00 .000000D+00* * .640122D+00 .813757D+00 .000000D+00 .000000D+00 .000000D+00* * 17 1.00 * + .161278D+00 .100000D+01 .000000D+00 .000000D+00 .000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H .00000 -1.42550 -.86718 * + 18 1.00 + .187311D+02 .334946D-01 .000000D+00 .000000D+00 .000000D+00 * .282539D+01 .234727D+00 .000000D+00 .000000D+00 .000000D+00* * .640122D+00 .813757D+00 .000000D+00 .000000D+00 .000000D+00* * 19 1.00 * + .161278D+00 .100000D+01 .000000D+00 .000000D+00 .000000D+00 *********************************************************************************************************************************** There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.400. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions 36 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2851822136 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.194D-02 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. NBasis= 19 NAllTT= 2145 NAllSq= 4225 NWIIB= 0 INEq= 1 LenNEq= 19 IIJ= 163 ID= 1236 IDD= 5461 IDA= 1236 IDB= 3381 IF= 5533 IFF= 9758 IFA= 5533 IFB= 7678 IScr2= 9823 IV= 10155 IBuf2E= 10155 IMin1= 18669 IMin= 18669 IEnd= 18669 Keep R1 integrals in memory in canonical form, NReq= 466828. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 3964235 working-precision words and 36 shell-pairs DIIS: error= 2.31D-01 at cycle 1. DIIS: error= 3.27D-02 at cycle 2. DIIS: error= 3.05D-02 at cycle 3. Coeff: -.345D+00 -.655D+00 DIIS: error= 4.22D-03 at cycle 4. Coeff: .157D+00 .230D+00 -.139D+01 DIIS: error= 8.23D-04 at cycle 5. Coeff: -.226D-01 -.217D-01 .287D+00 -.124D+01 DIIS: error= 8.95D-05 at cycle 6. Coeff: .664D-04 .699D-03 -.135D-01 .155D+00 -.114D+01 DIIS: error= 2.83D-05 at cycle 7. Coeff: .968D-03 .679D-03 -.970D-02 .173D-01 .332D+00 -.134D+01 DIIS: error= 3.46D-06 at cycle 8. Coeff: -.131D-03 -.148D-03 .184D-02 -.689D-02 -.297D-01 .301D+00 Coeff: -.127D+01 DIIS: error= 5.01D-07 at cycle 9. Coeff: .306D-04 .553D-04 -.546D-03 .258D-02 .183D-02 -.725D-01 Coeff: .428D+00 -.136D+01 DIIS: error= 4.29D-08 at cycle 10. Coeff: -.387D-05 -.897D-05 .797D-04 -.412D-03 .149D-03 .103D-01 Coeff: -.697D-01 .284D+00 -.122D+01 DIIS: error= 3.26D-09 at cycle 11. Coeff: .456D-06 .132D-05 -.104D-04 .551D-04 -.294D-04 -.136D-02 Coeff: .942D-02 -.413D-01 .208D+00 -.117D+01 Orbital symmetries in SymMO: 1=1 2=1 3=4 4=1 5=3 6=1 7=4 8=4 9=1 10=3 11=1 12=4 13=1 14=1 15=2 16=3 17=1 18=4 19=1 Orbital symmetries in SymMO: 1=1 2=1 3=4 4=1 5=3 6=1 7=4 8=4 9=1 10=3 11=1 12=4 13=1 14=1 15=2 16=3 17=1 18=4 19=1 SCF Done: E(RHF) = -76.0107462580 A.U. after 11 cycles Convg = .9190D-09 -V/T = 2.0020 S**2 = .0000 Alpha MOs: 1 2 3 4 5 EIGENVALUES -- -20.55794 -1.34595 -.71408 -.57073 -.49818 1 .99462 -.20954 .00000 -.07308 .00000 2 .02117 .47577 .00000 .16362 .00000 3 .00000 .00000 .00000 .00000 .63927 4 .00000 .00000 .50885 .00000 .00000 5 -.00134 -.09466 .00000 .55773 .00000 6 .00415 .43548 .00000 .32536 .00000 7 .00000 .00000 .00000 .00000 .51183 8 .00000 .00000 .30394 .00000 .00000 9 .00046 -.04982 .00000 .40487 .00000 10 -.00394 -.00104 .00000 .01187 .00000 11 -.00421 .02693 .00000 .00076 .00000 12 -.00409 .02130 .00000 -.04628 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.03415 15 .00000 .00000 -.05088 .00000 .00000 16 .00032 .13295 .23241 -.14007 .00000 17 -.00021 .00174 .10733 -.08287 .00000 18 .00032 .13295 -.23241 -.14007 .00000 19 -.00021 .00174 -.10733 -.08287 .00000 6 7 8 9 10 EIGENVALUES -- .21295 .30678 1.03155 1.13331 1.16803 1 -.10144 .00000 .00000 .00255 .00000 2 .05579 .00000 .00000 -.89880 .00000 3 .00000 .00000 .00000 .00000 -.96297 4 .00000 -.32578 -.08807 .00000 .00000 5 -.21200 .00000 .00000 -.47003 .00000 6 1.43909 .00000 .00000 1.58400 .00000 7 .00000 .00000 .00000 .00000 1.03588 8 .00000 -.84062 -.70737 .00000 .00000 9 -.50256 .00000 .00000 .75424 .00000 10 -.07277 .00000 .00000 -.37636 .00000 11 -.05674 .00000 .00000 -.18451 .00000 12 -.04475 .00000 .00000 -.31698 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.01405 15 .00000 .02319 -.19905 .00000 .00000 16 -.05378 .04668 .83949 .52039 .00000 17 -1.05121 1.41258 -.42191 -.43831 .00000 18 -.05378 -.04668 -.83949 .52039 .00000 19 -1.05121 -1.41258 .42191 -.43831 .00000 11 12 13 14 15 EIGENVALUES -- 1.17809 1.38499 1.43117 2.02065 2.03066 1 .05104 .00000 -.08565 .00748 .00000 2 .05682 .00000 -1.44297 .07851 .00000 3 .00000 .00000 .00000 .00000 .00000 4 .00000 -1.04023 .00000 .00000 .00000 5 .73357 .00000 .50149 -.00289 .00000 6 -.41810 .00000 3.63598 -.23389 .00000 7 .00000 .00000 .00000 .00000 .00000 8 .00000 1.54107 .00000 .00000 .00000 9 -.31872 .00000 -1.15836 .13051 .00000 10 -.07836 .00000 -.29290 -.38523 .00000 11 .25029 .00000 -.64387 -.56400 .00000 12 .06514 .00000 -.40355 1.01130 .00000 13 .00000 .00000 .00000 .00000 1.00000 14 .00000 .00000 .00000 .00000 .00000 15 .00000 -.02649 .00000 .00000 .00000 16 .69207 .10797 -.30138 .08051 .00000 17 -.36659 -.93399 -.81163 .03732 .00000 18 .69207 -.10797 -.30138 .08051 .00000 19 -.36659 .93399 -.81163 .03732 .00000 16 17 18 19 EIGENVALUES -- 2.06729 2.63520 2.96518 3.97753 1 .00000 -.05861 .00000 -.46697 2 .00000 -.48356 .00000 .32012 3 .00831 .00000 .00000 .00000 4 .00000 .00000 .00674 .00000 5 .00000 .03633 .00000 .11752 6 .00000 1.59408 .00000 3.64926 7 .03205 .00000 .00000 .00000 8 .00000 .00000 -.89838 .00000 9 .00000 -.74158 .00000 -.31478 10 .00000 -1.13121 .00000 -1.56196 11 .00000 .77414 .00000 -1.53462 12 .00000 .01779 .00000 -1.54909 13 .00000 .00000 .00000 .00000 14 .99932 .00000 .00000 .00000 15 .00000 .00000 1.29504 .00000 16 .00000 -.85836 .97573 .13660 17 .00000 -.14687 -.02542 -.55538 18 .00000 -.85836 -.97573 .13660 19 .00000 -.14687 .02542 -.55538 Beta MOs: 1 2 3 4 5 EIGENVALUES -- -20.55794 -1.34595 -.71408 -.57073 -.49818 1 .99462 -.20954 .00000 -.07308 .00000 2 .02117 .47577 .00000 .16362 .00000 3 .00000 .00000 .00000 .00000 .63927 4 .00000 .00000 .50885 .00000 .00000 5 -.00134 -.09466 .00000 .55773 .00000 6 .00415 .43548 .00000 .32536 .00000 7 .00000 .00000 .00000 .00000 .51183 8 .00000 .00000 .30394 .00000 .00000 9 .00046 -.04982 .00000 .40487 .00000 10 -.00394 -.00104 .00000 .01187 .00000 11 -.00421 .02693 .00000 .00076 .00000 12 -.00409 .02130 .00000 -.04628 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.03415 15 .00000 .00000 -.05088 .00000 .00000 16 .00032 .13295 .23241 -.14007 .00000 17 -.00021 .00174 .10733 -.08287 .00000 18 .00032 .13295 -.23241 -.14007 .00000 19 -.00021 .00174 -.10733 -.08287 .00000 6 7 8 9 10 EIGENVALUES -- .21295 .30678 1.03155 1.13331 1.16803 1 -.10144 .00000 .00000 .00255 .00000 2 .05579 .00000 .00000 -.89880 .00000 3 .00000 .00000 .00000 .00000 -.96297 4 .00000 -.32578 -.08807 .00000 .00000 5 -.21200 .00000 .00000 -.47003 .00000 6 1.43909 .00000 .00000 1.58400 .00000 7 .00000 .00000 .00000 .00000 1.03588 8 .00000 -.84062 -.70737 .00000 .00000 9 -.50256 .00000 .00000 .75424 .00000 10 -.07277 .00000 .00000 -.37636 .00000 11 -.05674 .00000 .00000 -.18451 .00000 12 -.04475 .00000 .00000 -.31698 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.01405 15 .00000 .02319 -.19905 .00000 .00000 16 -.05378 .04668 .83949 .52039 .00000 17 -1.05121 1.41258 -.42191 -.43831 .00000 18 -.05378 -.04668 -.83949 .52039 .00000 19 -1.05121 -1.41258 .42191 -.43831 .00000 11 12 13 14 15 EIGENVALUES -- 1.17809 1.38499 1.43117 2.02065 2.03066 1 .05104 .00000 -.08565 .00748 .00000 2 .05682 .00000 -1.44297 .07851 .00000 3 .00000 .00000 .00000 .00000 .00000 4 .00000 -1.04023 .00000 .00000 .00000 5 .73357 .00000 .50149 -.00289 .00000 6 -.41810 .00000 3.63598 -.23389 .00000 7 .00000 .00000 .00000 .00000 .00000 8 .00000 1.54107 .00000 .00000 .00000 9 -.31872 .00000 -1.15836 .13051 .00000 10 -.07836 .00000 -.29290 -.38523 .00000 11 .25029 .00000 -.64387 -.56400 .00000 12 .06514 .00000 -.40355 1.01130 .00000 13 .00000 .00000 .00000 .00000 1.00000 14 .00000 .00000 .00000 .00000 .00000 15 .00000 -.02649 .00000 .00000 .00000 16 .69207 .10797 -.30138 .08051 .00000 17 -.36659 -.93399 -.81163 .03732 .00000 18 .69207 -.10797 -.30138 .08051 .00000 19 -.36659 .93399 -.81163 .03732 .00000 16 17 18 19 EIGENVALUES -- 2.06729 2.63520 2.96518 3.97753 1 .00000 -.05861 .00000 -.46697 2 .00000 -.48356 .00000 .32012 3 .00831 .00000 .00000 .00000 4 .00000 .00000 .00674 .00000 5 .00000 .03633 .00000 .11752 6 .00000 1.59408 .00000 3.64926 7 .03205 .00000 .00000 .00000 8 .00000 .00000 -.89838 .00000 9 .00000 -.74158 .00000 -.31478 10 .00000 -1.13121 .00000 -1.56196 11 .00000 .77414 .00000 -1.53462 12 .00000 .01779 .00000 -1.54909 13 .00000 .00000 .00000 .00000 14 .99932 .00000 .00000 .00000 15 .00000 .00000 1.29504 .00000 16 .00000 -.85836 .97573 .13660 17 .00000 -.14687 -.02542 -.55538 18 .00000 -.85836 -.97573 .13660 19 .00000 -.14687 .02542 -.55538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55794 -1.34595 -.71408 -.57073 -.49818 Alpha virt. eigenvalues -- .21295 .30678 1.03155 1.13331 1.16803 Alpha virt. eigenvalues -- 1.17809 1.38499 1.43117 2.02065 2.03066 Alpha virt. eigenvalues -- 2.06729 2.63520 2.96518 3.97753 Condensed to atoms (all electrons): 1 2 3 1 O 8.333071 .267838 .267838 2 H .267838 .316260 -.018472 3 H .267838 -.018472 .316260 Total atomic charges: 1 1 O -.868747 2 H .434373 3 H .434373 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O .000000 2 H .000000 3 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 18.8154 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -2.1992 Tot= 2.1992 Quadrupole moment (Debye-Ang): XX= -7.2065 YY= -4.1048 ZZ= -6.0012 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -1.4302 XYY= .0000 XXY= .0000 XXZ= -.3871 XZZ= .0000 YZZ= .0000 YYZ= -1.3558 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.1849 YYYY= -5.3658 ZZZZ= -5.9915 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -2.0178 XXZZ= -1.9092 YYZZ= -1.5814 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 9.285182213575D+00 E-N=-1.990763269681D+02 KE= 7.585823765811D+01 Symmetry A1 KE= 6.775990274221D+01 Symmetry A2 KE= 5.737304572721D-31 Symmetry B1 KE= 4.551654696982D+00 Symmetry B2 KE= 3.546680218919D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 .000353532 .000000000 .000268832 2 1 .000021222 .000000000 -.000394782 3 1 -.000374753 .000000000 .000125951 ------------------------------------------------------------------- Cartesian Forces: Max .000394782 RMS .000238015 Internal Forces: Max .000394782 RMS .000323084 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 -- first step. The second derivative matrix: R1 R2 A1 R1 .58214 R2 .00000 .58214 A1 .00000 .00000 .16000 Eigenvalues --- .16000 .58214 .58214 RFO step: Lambda=-5.44479120D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00055759 RMS(Int)= .00000005 Iteration 2 RMS(Cart)= .00000005 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79083 -.00039 .00000 -.00068 -.00068 1.79015 R2 1.79083 -.00039 .00000 -.00068 -.00068 1.79015 A1 1.84132 -.00004 .00000 -.00024 -.00024 1.84108 Item Value Threshold Converged? Maximum Force .000395 .000450 YES RMS Force .000323 .000300 NO Maximum Displacement .000581 .001800 YES RMS Displacement .000558 .001200 YES Predicted change in Energy=-2.722390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -.091252 .000000 -.069390 2 1 -.091140 .000000 .877915 3 1 .821630 .000000 -.322438 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O .000000 2 H .947305 .000000 3 H .947305 1.507977 .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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 .000000 .000000 .114698 2 1 .000000 .753989 -.458790 3 1 .000000 -.753989 -.458790 ---------------------------------------------------------- Rotational constants (GHZ): 858.4191083 441.0343995 291.3473654 Isotopes: O-16,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.400. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions 36 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2887314078 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.193D-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. NBasis= 19 NAllTT= 2145 NAllSq= 4225 NWIIB= 0 INEq= 1 LenNEq= 19 IIJ= 163 ID= 1236 IDD= 5461 IDA= 1236 IDB= 3381 IF= 5533 IFF= 9758 IFA= 5533 IFB= 7678 IScr2= 9823 IV= 10155 IBuf2E= 10155 IMin1= 18669 IMin= 18669 IEnd= 18669 Keep R1 integrals in memory in canonical form, NReq= 466828. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PRISM was handed 3964235 working-precision words and 36 shell-pairs DIIS: error= 6.01D-05 at cycle 1. DIIS: error= 3.65D-05 at cycle 2. DIIS: error= 1.43D-05 at cycle 3. Coeff: -.319D+00 -.681D+00 DIIS: error= 3.59D-06 at cycle 4. Coeff: .150D+00 .154D+00 -.130D+01 DIIS: error= 4.87D-07 at cycle 5. Coeff: -.279D-01 -.230D-01 .353D+00 -.130D+01 DIIS: error= 7.81D-08 at cycle 6. Coeff: -.207D-02 -.367D-02 -.353D-03 .206D+00 -.120D+01 DIIS: error= 1.99D-08 at cycle 7. Coeff: .222D-02 .258D-02 -.182D-01 -.100D-01 .409D+00 -.139D+01 Orbital symmetries in SymMO: 1=1 2=1 3=4 4=1 5=3 6=1 7=4 8=4 9=1 10=3 11=1 12=4 13=1 14=1 15=2 16=3 17=1 18=4 19=1 Orbital symmetries in SymMO: 1=1 2=1 3=4 4=1 5=3 6=1 7=4 8=4 9=1 10=3 11=1 12=4 13=1 14=1 15=2 16=3 17=1 18=4 19=1 SCF Done: E(RHF) = -76.0107465096 A.U. after 7 cycles Convg = .7851D-08 -V/T = 2.0020 S**2 = .0000 Alpha MOs: 1 2 3 4 5 EIGENVALUES -- -20.55788 -1.34615 -.71425 -.57083 -.49822 1 .99462 -.20953 .00000 -.07310 .00000 2 .02117 .47576 .00000 .16366 .00000 3 .00000 .00000 .00000 .00000 .63927 4 .00000 .00000 .50892 .00000 .00000 5 -.00134 -.09477 .00000 .55776 .00000 6 .00415 .43531 .00000 .32546 .00000 7 .00000 .00000 .00000 .00000 .51183 8 .00000 .00000 .30387 .00000 .00000 9 .00046 -.04981 .00000 .40484 .00000 10 -.00394 -.00103 .00000 .01187 .00000 11 -.00421 .02693 .00000 .00079 .00000 12 -.00409 .02132 .00000 -.04630 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.03417 15 .00000 .00000 -.05088 .00000 .00000 16 .00032 .13304 .23245 -.14006 .00000 17 -.00021 .00172 .10726 -.08278 .00000 18 .00032 .13304 -.23245 -.14006 .00000 19 -.00021 .00172 -.10726 -.08278 .00000 6 7 8 9 10 EIGENVALUES -- .21302 .30687 1.03164 1.13341 1.16802 1 -.10145 .00000 .00000 .00231 .00000 2 .05571 .00000 .00000 -.89885 .00000 3 .00000 .00000 .00000 .00000 -.96297 4 .00000 -.32567 -.08758 .00000 .00000 5 -.21187 .00000 .00000 -.47378 .00000 6 1.43987 .00000 .00000 1.58503 .00000 7 .00000 .00000 .00000 .00000 1.03588 8 .00000 -.84075 -.70886 .00000 .00000 9 -.50255 .00000 .00000 .75637 .00000 10 -.07281 .00000 .00000 -.37597 .00000 11 -.05676 .00000 .00000 -.18568 .00000 12 -.04478 .00000 .00000 -.31727 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.01404 15 .00000 .02320 -.19897 .00000 .00000 16 -.05368 .04661 .83944 .51702 .00000 17 -1.05153 1.41338 -.42079 -.43605 .00000 18 -.05368 -.04661 -.83944 .51702 .00000 19 -1.05153 -1.41338 .42079 -.43605 .00000 11 12 13 14 15 EIGENVALUES -- 1.17853 1.38511 1.43124 2.02052 2.03058 1 .05104 .00000 -.08568 .00748 .00000 2 .05170 .00000 -1.44338 .07852 .00000 3 .00000 .00000 .00000 .00000 .00000 4 .00000 -1.04031 .00000 .00000 .00000 5 .73141 .00000 .50115 -.00283 .00000 6 -.40959 .00000 3.63771 -.23406 .00000 7 .00000 .00000 .00000 .00000 .00000 8 .00000 1.54090 .00000 .00000 .00000 9 -.31485 .00000 -1.15850 .13058 .00000 10 -.08061 .00000 -.29294 -.38502 .00000 11 .24935 .00000 -.64392 -.56419 .00000 12 .06338 .00000 -.40364 1.01127 .00000 13 .00000 .00000 .00000 .00000 1.00000 14 .00000 .00000 .00000 .00000 .00000 15 .00000 -.02688 .00000 .00000 .00000 16 .69469 .10850 -.30145 .08057 .00000 17 -.36865 -.93478 -.81219 .03736 .00000 18 .69469 -.10850 -.30145 .08057 .00000 19 -.36865 .93478 -.81219 .03736 .00000 16 17 18 19 EIGENVALUES -- 2.06722 2.63564 2.96581 3.97769 1 .00000 -.05866 .00000 -.46700 2 .00000 -.48355 .00000 .31990 3 .00833 .00000 .00000 .00000 4 .00000 .00000 .00625 .00000 5 .00000 .03599 .00000 .11762 6 .00000 1.59562 .00000 3.65008 7 .03206 .00000 .00000 .00000 8 .00000 .00000 -.89889 .00000 9 .00000 -.74227 .00000 -.31485 10 .00000 -1.13145 .00000 -1.56200 11 .00000 .77409 .00000 -1.53486 12 .00000 .01811 .00000 -1.54924 13 .00000 .00000 .00000 .00000 14 .99932 .00000 .00000 .00000 15 .00000 .00000 1.29550 .00000 16 .00000 -.85912 .97644 .13680 17 .00000 -.14721 -.02521 -.55565 18 .00000 -.85912 -.97644 .13680 19 .00000 -.14721 .02521 -.55565 Beta MOs: 1 2 3 4 5 EIGENVALUES -- -20.55788 -1.34615 -.71425 -.57083 -.49822 1 .99462 -.20953 .00000 -.07310 .00000 2 .02117 .47576 .00000 .16366 .00000 3 .00000 .00000 .00000 .00000 .63927 4 .00000 .00000 .50892 .00000 .00000 5 -.00134 -.09477 .00000 .55776 .00000 6 .00415 .43531 .00000 .32546 .00000 7 .00000 .00000 .00000 .00000 .51183 8 .00000 .00000 .30387 .00000 .00000 9 .00046 -.04981 .00000 .40484 .00000 10 -.00394 -.00103 .00000 .01187 .00000 11 -.00421 .02693 .00000 .00079 .00000 12 -.00409 .02132 .00000 -.04630 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.03417 15 .00000 .00000 -.05088 .00000 .00000 16 .00032 .13304 .23245 -.14006 .00000 17 -.00021 .00172 .10726 -.08278 .00000 18 .00032 .13304 -.23245 -.14006 .00000 19 -.00021 .00172 -.10726 -.08278 .00000 6 7 8 9 10 EIGENVALUES -- .21302 .30687 1.03164 1.13341 1.16802 1 -.10145 .00000 .00000 .00231 .00000 2 .05571 .00000 .00000 -.89885 .00000 3 .00000 .00000 .00000 .00000 -.96297 4 .00000 -.32567 -.08758 .00000 .00000 5 -.21187 .00000 .00000 -.47378 .00000 6 1.43987 .00000 .00000 1.58503 .00000 7 .00000 .00000 .00000 .00000 1.03588 8 .00000 -.84075 -.70886 .00000 .00000 9 -.50255 .00000 .00000 .75637 .00000 10 -.07281 .00000 .00000 -.37597 .00000 11 -.05676 .00000 .00000 -.18568 .00000 12 -.04478 .00000 .00000 -.31727 .00000 13 .00000 .00000 .00000 .00000 .00000 14 .00000 .00000 .00000 .00000 -.01404 15 .00000 .02320 -.19897 .00000 .00000 16 -.05368 .04661 .83944 .51702 .00000 17 -1.05153 1.41338 -.42079 -.43605 .00000 18 -.05368 -.04661 -.83944 .51702 .00000 19 -1.05153 -1.41338 .42079 -.43605 .00000 11 12 13 14 15 EIGENVALUES -- 1.17853 1.38511 1.43124 2.02052 2.03058 1 .05104 .00000 -.08568 .00748 .00000 2 .05170 .00000 -1.44338 .07852 .00000 3 .00000 .00000 .00000 .00000 .00000 4 .00000 -1.04031 .00000 .00000 .00000 5 .73141 .00000 .50115 -.00283 .00000 6 -.40959 .00000 3.63771 -.23406 .00000 7 .00000 .00000 .00000 .00000 .00000 8 .00000 1.54090 .00000 .00000 .00000 9 -.31485 .00000 -1.15850 .13058 .00000 10 -.08061 .00000 -.29294 -.38502 .00000 11 .24935 .00000 -.64392 -.56419 .00000 12 .06338 .00000 -.40364 1.01127 .00000 13 .00000 .00000 .00000 .00000 1.00000 14 .00000 .00000 .00000 .00000 .00000 15 .00000 -.02688 .00000 .00000 .00000 16 .69469 .10850 -.30145 .08057 .00000 17 -.36865 -.93478 -.81219 .03736 .00000 18 .69469 -.10850 -.30145 .08057 .00000 19 -.36865 .93478 -.81219 .03736 .00000 16 17 18 19 EIGENVALUES -- 2.06722 2.63564 2.96581 3.97769 1 .00000 -.05866 .00000 -.46700 2 .00000 -.48355 .00000 .31990 3 .00833 .00000 .00000 .00000 4 .00000 .00000 .00625 .00000 5 .00000 .03599 .00000 .11762 6 .00000 1.59562 .00000 3.65008 7 .03206 .00000 .00000 .00000 8 .00000 .00000 -.89889 .00000 9 .00000 -.74227 .00000 -.31485 10 .00000 -1.13145 .00000 -1.56200 11 .00000 .77409 .00000 -1.53486 12 .00000 .01811 .00000 -1.54924 13 .00000 .00000 .00000 .00000 14 .99932 .00000 .00000 .00000 15 .00000 .00000 1.29550 .00000 16 .00000 -.85912 .97644 .13680 17 .00000 -.14721 -.02521 -.55565 18 .00000 -.85912 -.97644 .13680 19 .00000 -.14721 .02521 -.55565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 .000010949 .000000000 .000008326 2 1 -.000025732 .000000000 .000022477 3 1 .000014783 .000000000 -.000030803 ------------------------------------------------------------------- Cartesian Forces: Max .000030803 RMS .000016746 Internal Forces: Max .000046069 RMS .000032313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 2 Trust test= 9.24D-01 RLast= 9.88D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 .58214 R2 .00000 .58214 A1 .00000 .00000 .16000 Eigenvalues --- .16000 .58214 .58214 RFO step: Lambda=-1.02296892D-08. Quartic linear search produced a step of -.07062. Iteration 1 RMS(Cart)= .00016249 RMS(Int)= .00000001 Iteration 2 RMS(Cart)= .00000001 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79015 .00002 .00005 -.00001 .00004 1.79018 R2 1.79015 .00002 .00005 -.00001 .00004 1.79018 A1 1.84108 .00005 .00002 .00025 .00027 1.84135 Item Value Threshold Converged? Maximum Force .000046 .000450 YES RMS Force .000032 .000300 YES Maximum Displacement .000172 .001800 YES RMS Displacement .000162 .001200 YES Predicted change in Energy=-6.472643D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9473 -DE/DX = 0. ! ! R2 R(3,1) 0.9473 -DE/DX = 0. ! ! A1 A(2,1,3) 105.4864 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -.091299 .000000 -.069426 2 1 -.091187 .000000 .877879 3 1 .821583 .000000 -.322474 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O .000000 2 H .947305 .000000 3 H .947305 1.507977 .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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 .000000 .000000 .114698 2 1 .000000 .753989 -.458790 3 1 .000000 -.753989 -.458790 ---------------------------------------------------------- Rotational constants (GHZ): 858.4191083 441.0343995 291.3473654 Isotopes: O-16,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.400. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions 36 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2887314078 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55788 -1.34615 -.71425 -.57083 -.49822 Alpha virt. eigenvalues -- .21302 .30687 1.03164 1.13341 1.16802 Alpha virt. eigenvalues -- 1.17853 1.38511 1.43124 2.02052 2.03058 Alpha virt. eigenvalues -- 2.06722 2.63564 2.96581 3.97769 Condensed to atoms (all electrons): 1 2 3 1 O 8.332874 .267929 .267929 2 H .267929 .316194 -.018490 3 H .267929 -.018490 .316194 Total atomic charges: 1 1 O -.868732 2 H .434366 3 H .434366 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O .000000 2 H .000000 3 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 18.8108 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -2.1991 Tot= 2.1991 Quadrupole moment (Debye-Ang): XX= -7.2057 YY= -4.1062 ZZ= -6.0006 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -1.4306 XYY= .0000 XXY= .0000 XXZ= -.3873 XZZ= .0000 YZZ= .0000 YYZ= -1.3547 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -5.1841 YYYY= -5.3639 ZZZZ= -5.9895 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -2.0168 XXZZ= -1.9087 YYZZ= -1.5810 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 9.288731407829D+00 E-N=-1.990840403954D+02 KE= 7.585973729859D+01 Symmetry A1 KE= 6.776045299856D+01 Symmetry A2 KE= 1.035147446653D-30 Symmetry B1 KE= 4.551610865205D+00 Symmetry B2 KE= 3.547673434833D+00 Test job not archived. 1\1\GINC-HELIOS\FOpt\RHF\6-31G(d)\H2O1\JRH\14-Nov-1996\0\\#HF 6-31G* O PT GFPRINT IOP(5/33=1)\\Wasser Test\\0,1\O,-0.0912994638,0.,-0.0694257 255\H,-0.0911869593,0.,0.8778794007\H,0.8215826698,0.,-0.3224735964\\V ersion=IBM-RS6000-G94RevB.3\State=1-A1\HF=-76.0107465\RMSD=7.851e-09\R MSF=1.675e-05\Dipole=0.6886992,0.,0.523699\PG=C02V [C2(O1),SGV(H2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94