Entering Link 1 = C:\G03W\l1.exe PID=      1868.
  
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                  All Rights Reserved.
  
 This is the Gaussian(R) 03 program.  It is based on the
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 written license.
  
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 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:
  
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 Use, reproduction and disclosure by the US Government is subject
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 Gaussian, Inc.
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 03, Revision B.05,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
 C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, 
 A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, 
 K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 2003.
 
 **********************************************
 Gaussian 03:  x86-Win32-G03RevB.05  8-Nov-2003
                  15-May-2009 
 **********************************************
 %chk=C:/Ziegler/hydrogen.chk
 %mem=6MW
 %nproc=1
 Will use up to    1 processors via shared memory.
 Default route:  MaxDisk=2000MB
 -------------------------------------------
 # opt hf geom=connectivity pop=full gfprint
 -------------------------------------------
 1/18=20,38=1,57=2/1,3;
 2/9=110,17=6,18=5,40=1/2;
 3/11=9,16=1,24=100,25=1,30=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=3,28=1/1;
 7//1,2,3,16;
 1/18=20/3(1);
 99//99;
 2/9=110/2;
 3/11=9,16=1,25=1,30=1/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1/1;
 99/9=1/99;
 --------
 hydrogen
 --------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 H                    1    B1
       Variables:
  B1                    1.00881                  
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0088         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     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    1.008814
 ---------------------------------------------------------------------
 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    0.504407
    2          1             0        0.000000    0.000000   -0.504407
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    985.4620585    985.4620585
 Standard basis: STO-3G (5D, 7F)
 AO basis set:
 Atom H1       Shell     1 S   3     bf    1 -     1          0.000000000000          0.000000000000          0.953191023892
      0.3425250914D+01  0.1543289673D+00
      0.6239137298D+00  0.5353281423D+00
      0.1688554040D+00  0.4446345422D+00
 Atom H2       Shell     2 S   3     bf    2 -     2          0.000000000000          0.000000000000         -0.953191023892
      0.3425250914D+01  0.1543289673D+00
      0.6239137298D+00  0.5353281423D+00
      0.1688554040D+00  0.4446345422D+00
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     2 basis functions,     6 primitive gaussians,     2 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.5245538276 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 5.66D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=     2 RedAO= T  NBF=     1     0     0     0     0     1     0     0
 NBsUse=     2 1.00D-06 NBFU=     1     0     0     0     0     1     0     0
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.69D-01 ExpMax= 3.43D+00 ExpMxC= 3.43D+00 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 The electronic state of the initial guess is 1-SGG.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 integrals in memory in canonical form, NReq=      418787.
 SCF Done:  E(RHF) =  -1.06362005000     A.U. after    1 cycles
             Convg  =    0.0000D+00             -V/T =  1.9136
             S**2   =   0.0000

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.48167
 Alpha virt. eigenvalues --    0.45177
     Molecular Orbital Coefficients
                           1         2
                       (SGG)--O  (SGU)--V
     EIGENVALUES --    -0.48167   0.45177
   1 1   H  1S          0.57903   0.99142
   2 2   H  1S          0.57903  -0.99142
      DENSITY MATRIX.
                           1         2
   1 1   H  1S          0.67055
   2 2   H  1S          0.67055   0.67055
    Full Mulliken population analysis:
                           1         2
   1 1   H  1S          0.67055
   2 2   H  1S          0.32945   0.67055
     Gross orbital populations:
                           1
   1 1   H  1S          1.00000
   2 2   H  1S          1.00000
          Condensed to atoms (all electrons):
              1          2
     1  H    0.670553   0.329447
     2  H    0.329447   0.670553
 Mulliken 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>=     5.5354
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -1.8830   YY=    -1.8830   ZZ=    -1.2353
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -0.2159   YY=    -0.2159   ZZ=     0.4318
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, 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 (field-independent basis, Debye-Ang**3):
 XXXX=    -1.5805 YYYY=    -1.5805 ZZZZ=    -3.3150 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.5268 XXZZ=    -0.8472 YYZZ=    -0.8472
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.245538275825D-01 E-N=-3.377237824667D+00  KE= 1.164220873441D+00
 Symmetry AG   KE= 1.164220873441D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 0.000000000000D+00
 Symmetry B3G  KE= 0.000000000000D+00
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 0.000000000000D+00
 Symmetry B2U  KE= 0.000000000000D+00
 Symmetry B3U  KE= 0.000000000000D+00
 Orbital energies and kinetic energies (alpha):
                           1         2
       1  (SGG)--O     -0.48167   0.58211
       2  (SGU)--V      0.45177   1.28163
 Total kinetic energy from orbitals= 1.164220873441D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.150237676
    2          1           0.000000000    0.000000000   -0.150237676
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.150237676 RMS     0.086739763

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.150237676 RMS     0.150237676
 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           0.17438
     Eigenvalues ---    0.17438
 RFO step:  Lambda=-8.65145273D-02.
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.521
 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        1.90638  -0.15024   0.00000  -0.30000  -0.30000   1.60638
         Item               Value     Threshold  Converged?
 Maximum Force            0.150238     0.000450     NO 
 RMS     Force            0.150238     0.000300     NO 
 Maximum Displacement     0.150000     0.001800     NO 
 RMS     Displacement     0.212132     0.001200     NO 
 Predicted change in Energy=-3.722410D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.079377
    2          1             0        0.000000    0.000000    0.929437
 ---------------------------------------------------------------------
 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    0.425030
    2          1             0        0.000000    0.000000   -0.425030
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1387.9125517   1387.9125517
 Standard basis: STO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     2 basis functions,     6 primitive gaussians,     2 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.6225169171 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 5.66D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=     2 RedAO= T  NBF=     1     0     0     0     0     1     0     0
 NBsUse=     2 1.00D-06 NBFU=     1     0     0     0     0     1     0     0
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.69D-01 ExpMax= 3.43D+00 ExpMxC= 3.43D+00 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 integrals in memory in canonical form, NReq=      418787.
 SCF Done:  E(RHF) =  -1.10249890982     A.U. after    1 cycles
             Convg  =    0.0000D+00             -V/T =  1.9350
             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    0.101409829
    2          1           0.000000000    0.000000000   -0.101409829
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.101409829 RMS     0.058548992

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.101409829 RMS     0.101409829
 Search for a local minimum.
 Step number   2 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1
           R1           0.16276
     Eigenvalues ---    0.16276
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.97571.
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.09271354
 Iteration  2 RMS(Cart)=  0.06555837 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        1.60638  -0.10141  -0.29271   0.00000  -0.29271   1.31367
         Item               Value     Threshold  Converged?
 Maximum Force            0.101410     0.000450     NO 
 RMS     Force            0.101410     0.000300     NO 
 Maximum Displacement     0.146357     0.001800     NO 
 RMS     Displacement     0.206980     0.001200     NO 
 Predicted change in Energy=-2.271131D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.156825
    2          1             0        0.000000    0.000000    0.851989
 ---------------------------------------------------------------------
 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    0.347582
    2          1             0        0.000000    0.000000   -0.347582
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   2075.3349890   2075.3349890
 Standard basis: STO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     2 basis functions,     6 primitive gaussians,     2 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7612270464 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 5.66D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=     2 RedAO= T  NBF=     1     0     0     0     0     1     0     0
 NBsUse=     2 1.00D-06 NBFU=     1     0     0     0     0     1     0     0
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.69D-01 ExpMax= 3.43D+00 ExpMxC= 3.43D+00 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 integrals in memory in canonical form, NReq=      418787.
 SCF Done:  E(RHF) =  -1.11719740742     A.U. after    1 cycles
             Convg  =    0.0000D+00             -V/T =  1.9209
             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   -0.019464654
    2          1           0.000000000    0.000000000    0.019464654
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019464654 RMS     0.011237924

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.019464654 RMS     0.019464654
 Search for a local minimum.
 Step number   3 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  2  3
 Trust test= 6.47D-01 RLast= 2.93D-01 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1
           R1           0.41294
     Eigenvalues ---    0.41294
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.11247.
 Iteration  1 RMS(Cart)=  0.02327982 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        1.31367   0.01946   0.03292   0.00000   0.03292   1.34659
         Item               Value     Threshold  Converged?
 Maximum Force            0.019465     0.000450     NO 
 RMS     Force            0.019465     0.000300     NO 
 Maximum Displacement     0.016461     0.001800     NO 
 RMS     Displacement     0.023280     0.001200     NO 
 Predicted change in Energy=-4.170324D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.148114
    2          1             0        0.000000    0.000000    0.860700
 ---------------------------------------------------------------------
 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    0.356293
    2          1             0        0.000000    0.000000   -0.356293
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1975.0962986   1975.0962986
 Standard basis: STO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     2 basis functions,     6 primitive gaussians,     2 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7426159005 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 5.66D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=     2 RedAO= T  NBF=     1     0     0     0     0     1     0     0
 NBsUse=     2 1.00D-06 NBFU=     1     0     0     0     0     1     0     0
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 integrals in memory in canonical form, NReq=      418787.
 SCF Done:  E(RHF) =  -1.11750575597     A.U. after    1 cycles
             Convg  =    0.0000D+00             -V/T =  1.9248
             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    0.000384476
    2          1           0.000000000    0.000000000   -0.000384476
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000384476 RMS     0.000221978

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000384476 RMS     0.000384476
 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 D2CorX and points  3  4
 Trust test= 7.39D-01 RLast= 3.29D-02 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1
           R1           0.60290
     Eigenvalues ---    0.60290
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.02041.
 Iteration  1 RMS(Cart)=  0.00047524 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        1.34659  -0.00038  -0.00067   0.00000  -0.00067   1.34592
         Item               Value     Threshold  Converged?
 Maximum Force            0.000384     0.000450     YES
 RMS     Force            0.000384     0.000300     NO 
 Maximum Displacement     0.000336     0.001800     YES
 RMS     Displacement     0.000475     0.001200     YES
 Predicted change in Energy=-1.222358D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.148292
    2          1             0        0.000000    0.000000    0.860522
 ---------------------------------------------------------------------
 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    0.356115
    2          1             0        0.000000    0.000000   -0.356115
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1977.0693445   1977.0693445
 Standard basis: STO-3G (5D, 7F)
 There are     1 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     0 symmetry adapted basis functions of B2G symmetry.
 There are     0 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     1 symmetry adapted basis functions of B1U symmetry.
 There are     0 symmetry adapted basis functions of B2U symmetry.
 There are     0 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
     2 basis functions,     6 primitive gaussians,     2 cartesian basis functions
     1 alpha electrons        1 beta electrons
       nuclear repulsion energy         0.7429867304 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 5.66D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=     2 RedAO= T  NBF=     1     0     0     0     0     1     0     0
 NBsUse=     2 1.00D-06 NBFU=     1     0     0     0     0     1     0     0
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Keep R1 integrals in memory in canonical form, NReq=      418787.
 SCF Done:  E(RHF) =  -1.11750588516     A.U. after    1 cycles
             Convg  =    0.0000D+00             -V/T =  1.9248
             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   -0.000000176
    2          1           0.000000000    0.000000000    0.000000176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000176 RMS     0.000000101

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000000176 RMS     0.000000176
 Search for a local minimum.
 Step number   5 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  5
 Trust test= 1.06D+00 RLast= 6.72D-04 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1
           R1           0.60290
     Eigenvalues ---    0.60290
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.00046.
 Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.34592   0.00000   0.00000   0.00000   0.00000   1.34592
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-2.548495D-14
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7122         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.148292
    2          1             0        0.000000    0.000000    0.860522
 ---------------------------------------------------------------------
 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    0.356115
    2          1             0        0.000000    0.000000   -0.356115
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000   1977.0693445   1977.0693445

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG)
       Virtual   (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --   -0.59022
 Alpha virt. eigenvalues --    0.70065
     Molecular Orbital Coefficients
                           1         2
                       (SGG)--O  (SGU)--V
     EIGENVALUES --    -0.59022   0.70065
   1 1   H  1S          0.54586   1.24624
   2 2   H  1S          0.54586  -1.24624
      DENSITY MATRIX.
                           1         2
   1 1   H  1S          0.59592
   2 2   H  1S          0.59592   0.59592
    Full Mulliken population analysis:
                           1         2
   1 1   H  1S          0.59592
   2 2   H  1S          0.40408   0.59592
     Gross orbital populations:
                           1
   1 1   H  1S          1.00000
   2 2   H  1S          1.00000
          Condensed to atoms (all electrons):
              1          2
     1  H    0.595924   0.404076
     2  H    0.404076   0.595924
 Mulliken 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>=     4.7223
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -1.8430   YY=    -1.8430   ZZ=    -1.4474
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -0.1319   YY=    -0.1319   ZZ=     0.2637
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, 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 (field-independent basis, Debye-Ang**3):
 XXXX=    -1.5239 YYYY=    -1.5239 ZZZZ=    -2.3362 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.5080 XXZZ=    -0.6529 YYZZ=    -0.6529
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 7.429867303929D-01 E-N=-3.748960988177D+00  KE= 1.208412180171D+00
 Symmetry AG   KE= 1.208412180171D+00
 Symmetry B1G  KE= 0.000000000000D+00
 Symmetry B2G  KE= 0.000000000000D+00
 Symmetry B3G  KE= 0.000000000000D+00
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 0.000000000000D+00
 Symmetry B2U  KE= 0.000000000000D+00
 Symmetry B3U  KE= 0.000000000000D+00
 Orbital energies and kinetic energies (alpha):
                           1         2
       1  (SGG)--O     -0.59022   0.60421
       2  (SGU)--V      0.70065   1.57227
 Total kinetic energy from orbitals= 1.208412180171D+00
 Final structure in terms of initial Z-matrix:
 H
 H,1,B1
      Variables:
 B1=0.71222969
 1|1|UNPC-UNK|FOpt|RHF|STO-3G|H2|PCUSER|15-May-2009|0||# OPT HF GEOM=CO
 NNECTIVITY POP=FULL GFPRINT||hydrogen||0,1|H,0.,0.,-0.3561148448|H,0.,
 0.,0.3561148448||Version=x86-Win32-G03RevB.05|State=1-SGG|HF=-1.117505
 9|RMSD=0.000e+000|RMSF=1.013e-007|Dipole=0.,0.,0.|PG=D*H [C*(H1.H1)]||
 @


 IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE
 Job cpu time:  0 days  0 hours  0 minutes  6.0 seconds.
 File lengths (MBytes):  RWF=     12 Int=      0 D2E=      0 Chk=     10 Scr=      1
 Normal termination of Gaussian 03 at Fri May 15 13:54:42 2009.