Entering Gaussian System, Link 0=/sw/g98/g98
 Input=h2_b3lyp.com
 Output=h2_b3lyp.log
 Initial command:
 /sw/g98/l1.exe /scr/axel/Gau-496190.inp -scrdir=/scr/axel/
 Entering Link 1 = /sw/g98/l1.exe PID=    496182.
 
 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.6,
 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, 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:  SGI-G98RevA.6 19-Oct-1998
               28-Apr-2000
 ***************************************
 %chk=h2.chk
 ---------------------------
 #b3lyp/6-31G(d,p) fopt freq
 ---------------------------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,14=103,17=6,18=5/2;
 3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=4,42=-5/2;
 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=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
 4/5=5,16=2/1;
 5/5=2,38=4,42=-5/2;
 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;
 --------------------------------------
 H2 optimization and frequency analysis
 --------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 H                    1    B1
       Variables:
  B1                    1.

 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-06
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          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    1.000000
 ---------------------------------------------------------------------
 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    0.500000
    2          1             0        0.000000    0.000000   -0.500000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1002.9103340   1002.9103340
 Isotopes: H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 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 2 integral format.
 Two-electron integral symmetry is turned on.
    10 basis functions       14 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.5291772490 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-04 NBFU=     3     0     1     1     0     3     1     1
 Projected INDO Guess.
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU)
                 (PIU)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      409038.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -1.15099890330     A.U. after    6 cycles
             Convg  =    0.1105D-08             -V/T =  2.1937
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.38581
 Alpha virt. eigenvalues --    0.02805   0.67043   0.88099   1.75172   1.75172
 Alpha virt. eigenvalues --    1.91970   2.35480   2.35480   3.37327
          Condensed to atoms (all electrons):
              1          2
  1  H    0.635035   0.364965
  2  H    0.364965   0.635035
 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):  <R**2>=     6.3491
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX=    -2.3213   YY=    -2.3213   ZZ=    -1.4956
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3296 YYYY=    -2.3296 ZZZZ=    -4.2327 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7765 XXZZ=    -1.1356 YYZZ=    -1.1356
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.291772490000D-01 E-N=-3.176142732169D+00  KE= 9.641937274629D-01
 Symmetry AG   KE= 9.641937274629D-01
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 1.489341721946D-34
 Symmetry B3G  KE= 7.746083630863D-35
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 1.434069261224D-32
 Symmetry B2U  KE= 4.175701814055D-35
 Symmetry B3U  KE= 4.175701814055D-35
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.088515682
    2          1           0.000000000    0.000000000   -0.088515682
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.088515682 RMS     0.051104553

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.088515682 RMS     0.088515682
 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           0.17850
     Eigenvalues ---    0.17850
 RFO step:  Lambda=-3.64506934D-02.
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.729
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.10000000
 Iteration  2 RMS(Cart)=  0.07071068 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        1.88973  -0.08852   0.00000  -0.30000  -0.30000   1.58973
         Item               Value     Threshold  Converged?
 Maximum Force            0.088516     0.000450     NO
 RMS     Force            0.088516     0.000300     NO
 Maximum Displacement     0.150000     0.001800     NO
 RMS     Displacement     0.212132     0.001200     NO
 Predicted change in Energy=-8.032406D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.420623
    2          1             0        0.000000    0.000000    0.420623
 ---------------------------------------------------------------------
 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    0.420623
    2          1             0        0.000000    0.000000   -0.420623
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1417.1480702   1417.1480702
 Isotopes: H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 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 2 integral format.
 Two-electron integral symmetry is turned on.
    10 basis functions       14 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.6290392226 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-04 NBFU=     3     0     1     1     0     3     1     1
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      409038.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -1.17315374976     A.U. after    7 cycles
             Convg  =    0.6695D-09             -V/T =  2.1048
             S**2   =   0.0000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.052350291
    2          1           0.000000000    0.000000000   -0.052350291
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.052350291 RMS     0.030224455

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.052350291 RMS     0.052350291
 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= 2.76D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1
           R1           0.12055
     Eigenvalues ---    0.12055
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.66969.
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.00090758
 Iteration  2 RMS(Cart)=  0.00064176 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        1.58973  -0.05235  -0.20091   0.00000  -0.20091   1.38882
         Item               Value     Threshold  Converged?
 Maximum Force            0.052350     0.000450     NO
 RMS     Force            0.052350     0.000300     NO
 Maximum Displacement     0.100454     0.001800     NO
 RMS     Displacement     0.142063     0.001200     NO
 Predicted change in Energy=-2.432958D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.367466
    2          1             0        0.000000    0.000000    0.367466
 ---------------------------------------------------------------------
 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    0.367466
    2          1             0        0.000000    0.000000   -0.367466
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1856.8159177   1856.8159177
 Isotopes: H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 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 2 integral format.
 Two-electron integral symmetry is turned on.
    10 basis functions       14 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7200365400 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-04 NBFU=     3     0     1     1     0     3     1     1
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      409038.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -1.17849664954     A.U. after    7 cycles
             Convg  =    0.1067D-09             -V/T =  2.0248
             S**2   =   0.0000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.005794832
    2          1           0.000000000    0.000000000    0.005794832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005794832 RMS     0.003345648

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.005794832 RMS     0.005794832
 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= 2.20D+00 RLast= 2.01D-01 DXMaxT set to 6.00D-01
 The second derivative matrix:
                          R1
           R1           0.28941
     Eigenvalues ---    0.28941
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.07482.
 Iteration  1 RMS(Cart)=  0.01062856 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        1.38882   0.00579   0.01503   0.00000   0.01503   1.40385
         Item               Value     Threshold  Converged?
 Maximum Force            0.005795     0.000450     NO
 RMS     Force            0.005795     0.000300     NO
 Maximum Displacement     0.007516     0.001800     NO
 RMS     Displacement     0.010629     0.001200     NO
 Predicted change in Energy=-3.269382D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.371443
    2          1             0        0.000000    0.000000    0.371443
 ---------------------------------------------------------------------
 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    0.371443
    2          1             0        0.000000    0.000000   -0.371443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.2668361   1817.2668361
 Isotopes: H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 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 2 integral format.
 Two-electron integral symmetry is turned on.
    10 basis functions       14 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7123270910 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-04 NBFU=     3     0     1     1     0     3     1     1
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      409038.
 SCF Done:  E(RB+HF-LYP) =  -1.17853933039     A.U. after    5 cycles
             Convg  =    0.5176D-11             -V/T =  2.0314
             S**2   =   0.0000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.000066050
    2          1           0.000000000    0.000000000   -0.000066050
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000066050 RMS     0.000038134

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000066050 RMS     0.000066050
 Search for a local minimum.
 Step number   4 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using information from points  3  4
 Trust test= 1.31D+00 RLast= 1.50D-02 DXMaxT set to 6.00D-01
 The second derivative matrix:
                          R1
           R1           0.38992
     Eigenvalues ---    0.38992
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.01156.
 Iteration  1 RMS(Cart)=  0.00012286 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        1.40385  -0.00007  -0.00017   0.00000  -0.00017   1.40368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000066     0.000450     YES
 RMS     Force            0.000066     0.000300     YES
 Maximum Displacement     0.000087     0.001800     YES
 RMS     Displacement     0.000123     0.001200     YES
 Predicted change in Energy=-5.885661D-09
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7429         -DE/DX =   -0.0001           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.371443
    2          1             0        0.000000    0.000000    0.371443
 ---------------------------------------------------------------------
 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    0.371443
    2          1             0        0.000000    0.000000   -0.371443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.2668361   1817.2668361
 Isotopes: H-1,H-1

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.43156
 Alpha virt. eigenvalues --    0.10094   0.57704   1.03602   1.67472   1.67472
 Alpha virt. eigenvalues --    2.37870   2.61556   2.61556   4.15241
          Condensed to atoms (all electrons):
              1          2
  1  H    0.589033   0.410967
  2  H    0.410967   0.589033
 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):  <R**2>=     5.1236
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX=    -2.0292   YY=    -2.0292   ZZ=    -1.5076
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -1.8761 YYYY=    -1.8761 ZZZZ=    -2.7684 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.6254 XXZZ=    -0.7889 YYZZ=    -0.7889
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.123270909938D-01 E-N=-3.645245042026D+00  KE= 1.142628815118D+00
 Symmetry AG   KE= 1.142628815118D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 2.965512212790D-34
 Symmetry B3G  KE= 2.012252910473D-34
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE=-6.331760908494D-35
 Symmetry B2U  KE= 6.479446995642D-35
 Symmetry B3U  KE= 6.479446995642D-35
 Final structure in terms of initial Z-matrix:
 H
 H,1,B1
      Variables:
 B1=0.74288519
 1\1\GINC-TEA\FOpt\RB3LYP\6-31G(d,p)\H2\AXEL\28-Apr-2000\0\\#B3LYP/6-31
 G(D,P) FOPT FREQ\\H2 optimization and frequency analysis\\0,1\H,0.,0.,
 -0.3714425969\H,0.,0.,0.3714425969\\Version=SGI-G98RevA.6\State=1-SGG\
 HF=-1.1785393\RMSD=5.176e-12\RMSF=3.813e-05\Dipole=0.,0.,0.\PG=D*H [C*
 (H1.H1)]\\@
 

 YOU CANNOT THROW TO THE GROUND THE LETTERS OF
 THE GREEK ALPHABET AND PICK UP THE ILIAD.
        - RUFUS CHOATE, 1799-1859
 Job cpu time:  0 days  0 hours  0 minutes 22.5 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------
 #N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------
 1/10=4,29=7,30=1,38=1/1,3;
 2/14=103/2;
 3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
 4/5=101,7=1/1;
 5/5=2,42=-5/2;
 8/6=4,11=11,23=2/1;
 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;
 --------------------------------------
 H2 optimization and frequency analysis
 --------------------------------------
 Redundant internal coordinates taken from checkpointfile:
 h2.chk
 Charge =  0 Multiplicity = 1
 H,0,0.,0.,-0.3714425969
 H,0,0.,0.,0.3714425969
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                         ----------------------------
                         !    Initial Parameters    !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7429         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

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.371443
    2          1             0        0.000000    0.000000    0.371443
 ---------------------------------------------------------------------
 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    0.371443
    2          1             0        0.000000    0.000000   -0.371443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1817.2668361   1817.2668361
 Isotopes: H-1,H-1
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     3 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     1 symmetry adapted basis functions of B2G symmetry.
 There are     1 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     3 symmetry adapted basis functions of B1U symmetry.
 There are     1 symmetry adapted basis functions of B2U symmetry.
 There are     1 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 2 integral format.
 Two-electron integral symmetry is turned on.
    10 basis functions       14 primitive gaussians
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7123270910 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    10 RedAO= T  NBF=     3     0     1     1     0     3     1     1
 NBsUse=    10 1.00D-04 NBFU=     3     0     1     1     0     3     1     1
 Initial guess read from the checkpoint file:
 h2.chk
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      409038.
 SCF Done:  E(RB+HF-LYP) =  -1.17853933039     A.U. after    1 cycles
             Convg  =    0.5777D-14             -V/T =  2.0314
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    10
 NBasis=    10 NAE=     1 NBE=     1 NFC=     0 NFV=     0
 NROrb=     10 NOA=     1 NOB=     1 NVA=     9 NVB=     9
 G2DrvN: will do    2 atoms at a time, making    1 passes doing MaxLOS=1.
 FoFDir used for L=0 through L=1.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Store integrals in memory, NReq=      413208.
          There are   6 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.
   2 vectors were produced by pass  1.
   1 vectors were produced by pass  2.
 Inv2:  IOpt= 1 Iter= 1 AM= 2.31D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   9 with in-core refinement.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SGG)
       Virtual   (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU)
  The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.43156
 Alpha virt. eigenvalues --    0.10094   0.57704   1.03602   1.67472   1.67472
 Alpha virt. eigenvalues --    2.37870   2.61556   2.61556   4.15241
          Condensed to atoms (all electrons):
              1          2
  1  H    0.589033   0.410967
  2  H    0.410967   0.589033
 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):  <R**2>=     5.1236
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (Debye-Ang):
   XX=    -2.0292   YY=    -2.0292   ZZ=    -1.5076
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -1.8761 YYYY=    -1.8761 ZZZZ=    -2.7684 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.6254 XXZZ=    -0.7889 YYZZ=    -0.7889
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.123270909938D-01 E-N=-3.645245042026D+00  KE= 1.142628815118D+00
 Symmetry AG   KE= 1.142628815118D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 2.965512212790D-34
 Symmetry B3G  KE= 2.012252910473D-34
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 4.090058661990D-34
 Symmetry B2U  KE= 6.479446995643D-35
 Symmetry B3U  KE= 6.479446995643D-35
  Exact polarizability:   0.582   0.000   0.582   0.000   0.000   6.367
 Approx polarizability:   0.599   0.000   0.599   0.000   0.000   7.766
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0002    0.0001    0.0001   48.3804   48.3804 4464.3383
 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 --  4464.3383
 Red. masses --     1.0078
 Frc consts  --    11.8345
 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   0.99311   0.99311
           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)     87.21455
 ROTATIONAL CONSTANT (GHZ)         1817.266836
 Zero-point vibrational energy      26702.7 (Joules/Mol)
                                    6.38209 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6423.15
          (KELVIN)
 
 Zero-point correction=                           0.010171 (Hartree/Particle)
 Thermal correction to Energy=                    0.012531
 Thermal correction to Enthalpy=                  0.013475
 Thermal correction to Gibbs Free Energy=        -0.001317
 Sum of electronic and zero-point Energies=             -1.168369
 Sum of electronic and thermal Energies=                -1.166008
 Sum of electronic and thermal Enthalpies=              -1.165064
 Sum of electronic and thermal Free Energies=           -1.179856
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    7.863              4.968             31.133
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            0.889              2.981             28.080
 ROTATIONAL               0.592              1.987              3.053
 VIBRATIONAL              6.382              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.403478D+01          0.605820          1.394952
 TOTAL V=0       0.192264D+06          5.283899         12.166627
 VIB (BOT)       0.209856D-04         -4.678079        -10.771675
 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      0.170929D+01          0.232816          0.536078
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.000066050
    2          1           0.000000000    0.000000000   -0.000066050
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000066050 RMS     0.000038134

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000066050 RMS     0.000066050
 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           0.38007
     Eigenvalues ---    0.38007
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00012288 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        1.40385  -0.00007   0.00000  -0.00017  -0.00017   1.40368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000066     0.000450     YES
 RMS     Force            0.000066     0.000300     YES
 Maximum Displacement     0.000087     0.001800     YES
 RMS     Displacement     0.000123     0.001200     YES
 Predicted change in Energy=-5.739239D-09
 Optimization completed.
    -- Stationary point found.
                         ----------------------------
                         !   Optimized Parameters   !
                         ! (Angstroms and Degrees)  !
 ------------------------                            -------------------------
 ! Name  Definition              Value          Derivative Info.             !
 -----------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7429         -DE/DX =   -0.0001           !
 -----------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-TEA\Freq\RB3LYP\6-31G(d,p)\H2\AXEL\28-Apr-2000\0\\#N GEOM=ALL
 CHECK GUESS=TCHECK RB3LYP/6-31G(D,P) FREQ\\H2 optimization and frequen
 cy analysis\\0,1\H,0.,0.,-0.3714425969\H,0.,0.,0.3714425969\\Version=S
 GI-G98RevA.6\State=1-SGG\HF=-1.1785393\RMSD=5.777e-15\RMSF=3.813e-05\D
 ipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
 .,0.,0.,0.\Polar=0.5819398,0.,0.5819398,0.,0.,6.3666349\PG=D*H [C*(H1.
 H1)]\NImag=0\\0.00004464,0.,0.00004464,0.,0.,0.38006755,-0.00004464,0.
 ,0.,0.00004464,0.,-0.00004464,0.,0.,0.00004464,0.,0.,-0.38006755,0.,0.
 ,0.38006755\\0.,0.,-0.00006605,0.,0.,0.00006605\\\@
 

 WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG
 Job cpu time:  0 days  0 hours  0 minutes  9.1 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.