1. Chempound
  2. Untitled project
  3. acceptance-tests

Source

acceptance-tests / acceptance-tests / src / test / resources / net / chempound / acceptance / chemistry / gaussian.log

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 Entering Gaussian System, Link 0=/usr/local/gaussian/g03/g03
 Initial command:
 /usr/local/gaussian/g03/l1.exe /tmp/webmo/3/Gau-15097.inp -scrdir=/tmp/webmo/3/
 Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID=     15098.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
                  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
 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 03, Revision B.04,
 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-Linux-G03RevB.04 2-Jun-2003
                  21-Nov-2006 
 *********************************************
 --------------------------
 #N B3LYP/6-31G(d) OPT FREQ
 --------------------------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=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=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=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;
 --
 Cl
 --
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 2
 Cl
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 No Z-matrix variables, so optimization will use Cartesian coordinates.
 Trust Radius=1.00D-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         17             0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl(2)
 Framework group  OH[O(Cl)]
 Deg. of freedom     0
 Full point group                 OH      NOp  48
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         17             0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Standard basis: 6-31G(d) (6D, 7F)
 There are     7 symmetry adapted basis functions of AG  symmetry.
 There are     1 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     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    52 primitive gaussians,    19 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy         0.0000000000 Hartrees.
 NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    19 RedAO= T  NBF=     7     1     1     1     0     3     3     3
 NBsUse=    19 1.00D-06 NBFU=     7     1     1     1     0     3     3     3
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
                 (T1U)
       Virtual   (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
                 (T2G) (A1G)
 Beta  Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
       Virtual   (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
                 (T2G) (T2G) (A1G)
 <S**2> of initial guess= 0.7500
 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 and R2 integrals in memory in canonical form, NReq=      496463.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 SCF Done:  E(UB+HF-LYP) =  -460.136242222     A.U. after   10 cycles
             Convg  =    0.8955D-08             -V/T =  2.0031
             S**2   =   0.7517
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B)
       Virtual   (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A)
                 (A1G)
 Beta  Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (?A)
       Virtual   (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
                 (T2G) (A1G)
 Unable to determine electronic state:  an orbital has unidentified symmetry.
 Alpha  occ. eigenvalues -- -101.59790  -9.51080  -7.28568  -7.26232  -7.26232
 Alpha  occ. eigenvalues --   -0.84502  -0.40765  -0.35224  -0.35224
 Alpha virt. eigenvalues --    0.32222   0.39579   0.42573   0.42573   0.78069
 Alpha virt. eigenvalues --    0.79441   0.79441   0.84049   0.84049   4.15353
  Beta  occ. eigenvalues -- -101.59109  -9.50436  -7.26397  -7.25843  -7.25843
  Beta  occ. eigenvalues --   -0.79151  -0.33603  -0.33603
  Beta virt. eigenvalues --   -0.24572   0.33828   0.43208   0.43208   0.43723
  Beta virt. eigenvalues --    0.84953   0.84953   0.85541   0.85541   0.86478
  Beta virt. eigenvalues --    4.17523
          Condensed to atoms (all electrons):
              1
     1  Cl  17.000000
 Mulliken atomic charges:
              1
     1  Cl   0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Cl   0.000000
 Sum of Mulliken charges=   0.00000
          Atomic-Atomic Spin Densities.
              1
     1  Cl   1.000000
 Mulliken atomic spin densities:
              1
     1  Cl   1.000000
 Sum of Mulliken spin densities=   1.00000
 Electronic spatial extent (au):  <R**2>=    27.2144
 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=   -12.9360   YY=   -12.9360   ZZ=   -10.7323
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -0.7346   YY=    -0.7346   ZZ=     1.4691
   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=   -14.4264 YYYY=   -14.4264 ZZZZ=   -10.2914 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -4.8088 XXZZ=    -4.1195 YYZZ=    -4.1195
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 0.000000000000D+00 E-N=-1.093647653130D+03  KE= 4.587260959574D+02
 Symmetry AG   KE= 3.234798818474D+02
 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= 4.357549325406D+01
 Symmetry B2U  KE= 4.583536042793D+01
 Symmetry B3U  KE= 4.583536042793D+01
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Cl(35)             0.04286      18.79305       6.70583       6.26869
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -2.940531     -2.940531      5.881062
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -2.9405  -153.900   -54.916   -51.336  0.0000  1.0000  0.0000
     1 Cl(35) Bbb    -2.9405  -153.900   -54.916   -51.336  1.0000  0.0000  0.0000
              Bcc     5.8811   307.801   109.831   102.671  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 Density matrix has only Abelian symmetry.
 Density matrix has only Abelian symmetry.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         17           0.000000000    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000000 RMS     0.000000000
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Cl        0.000000(   1)      0.000000(   2)      0.000000(   3)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000000000 RMS     0.000000000

 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:
                          X1        Y1        Z1
           X1           0.00000
           Y1           0.00000   0.00000
           Z1           0.00000   0.00000   0.00000
     Eigenvalues --- 
 RFO step:  Lambda=-5.96046448D-09.
 Linear search not attempted -- first point.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Y1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Z1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy= 0.000000D+00
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-NODE02\FOpt\UB3LYP\6-31G(d)\Cl1(2)\CHS60A\21-Nov-2006\0\\#N B
 3LYP/6-31G(D) OPT FREQ\\Cl\\0,2\Cl,0.,0.,0.\\Version=x86-Linux-G03RevB
 .04\HF=-460.1362422\S2=0.751721\S2-1=0.\S2A=0.750001\RMSD=8.955e-09\RM
 SF=0.000e+00\Dipole=0.,0.,0.\PG=OH [O(Cl1)]\\@


 THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.

                                       -- ZIGGY
 Job cpu time:  0 days  0 hours  0 minutes  6.2 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 03 at Tue Nov 21 09:54:57 2006.
 Link1:  Proceeding to internal job step number  2.
 ------------------------------------------------------------------
 #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/6-31G(d) Freq
 ------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
 2/40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
 4/5=1,7=2/1;
 5/5=2,38=6/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 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=1,46=1/3;
 99//99;
 --
 Cl
 --
 No Z-matrix found on checkpoint file.
 Cartesian coordinates read from the checkpoint file:
 /tmp/webmo/3/Gau-15098.chk
 Charge =  0 Multiplicity = 2
  Cl                                                0.000000000000      0.000000000000      0.000000000000
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=   2 maximum allowed number of steps=   2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         17             0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    Cl(2)
 Framework group  OH[O(Cl)]
 Deg. of freedom     0
 Full point group                 OH      NOp  48
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         17             0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Standard basis: 6-31G(d) (6D, 7F)
 There are     7 symmetry adapted basis functions of AG  symmetry.
 There are     1 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     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    52 primitive gaussians,    19 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy         0.0000000000 Hartrees.
 NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=    19 RedAO= T  NBF=     7     1     1     1     0     3     3     3
 NBsUse=    19 1.00D-06 NBFU=     7     1     1     1     0     3     3     3
 Initial guess read from the checkpoint file:
 /tmp/webmo/3/Gau-15098.chk
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B)
       Virtual   (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A)
                 (A1G)
 Beta  Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (?A)
       Virtual   (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
                 (T2G) (A1G)
 <S**2> of initial guess= 0.7517
 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 and R2 integrals in memory in canonical form, NReq=      496463.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 SCF Done:  E(UB+HF-LYP) =  -460.136242222     A.U. after    1 cycles
             Convg  =    0.4404D-09             -V/T =  2.0031
             S**2   =   0.7517
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
 Range of M.O.s used for correlation:     1    19
 NBasis=    19 NAE=     9 NBE=     8 NFC=     0 NFV=     0
 NROrb=     19 NOA=     9 NOB=     8 NVA=    10 NVB=    11

 **** Warning!!: The smallest beta delta epsilon is  0.90310648D-01

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    2 centers at a time, making    1 passes doing MaxLOS=2.
 FoFDir/FoFCou used for L=0 through L=2.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Store integrals in memory, NReq=      466665.
 CalDSu exits because no D1Ps are significant.
          There are   6 degrees of freedom in the 1st order CPHF.
     3 vectors were produced by pass  0.
 AX will form   3 AO Fock derivatives at one time.
     3 vectors were produced by pass  1.
     3 vectors were produced by pass  2.
     3 vectors were produced by pass  3.
     3 vectors were produced by pass  4.
     3 vectors were produced by pass  5.
     3 vectors were produced by pass  6.
 Inv2:  IOpt= 1 Iter= 1 AM= 3.76D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension   21 with in-core refinement.
 Isotropic polarizability for W=    0.000000        5.63 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B)
       Virtual   (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A)
                 (A1G)
 Beta  Orbitals:
       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (?A)
       Virtual   (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
                 (T2G) (A1G)
 Unable to determine electronic state:  an orbital has unidentified symmetry.
 Alpha  occ. eigenvalues -- -101.59790  -9.51080  -7.28568  -7.26232  -7.26232
 Alpha  occ. eigenvalues --   -0.84502  -0.40765  -0.35224  -0.35224
 Alpha virt. eigenvalues --    0.32222   0.39579   0.42573   0.42573   0.78069
 Alpha virt. eigenvalues --    0.79441   0.79441   0.84049   0.84049   4.15353
  Beta  occ. eigenvalues -- -101.59109  -9.50436  -7.26397  -7.25843  -7.25843
  Beta  occ. eigenvalues --   -0.79151  -0.33603  -0.33603
  Beta virt. eigenvalues --   -0.24572   0.33828   0.43208   0.43208   0.43723
  Beta virt. eigenvalues --    0.84953   0.84953   0.85541   0.85541   0.86478
  Beta virt. eigenvalues --    4.17523
          Condensed to atoms (all electrons):
              1
     1  Cl  17.000000
 Mulliken atomic charges:
              1
     1  Cl   0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Cl   0.000000
 Sum of Mulliken charges=   0.00000
          Atomic-Atomic Spin Densities.
              1
     1  Cl   1.000000
 Mulliken atomic spin densities:
              1
     1  Cl   1.000000
 Sum of Mulliken spin densities=   1.00000
 APT atomic charges:
              1
     1  Cl   0.000000
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Cl   0.000000
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    27.2144
 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=   -12.9360   YY=   -12.9360   ZZ=   -10.7323
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -0.7346   YY=    -0.7346   ZZ=     1.4691
   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=   -14.4264 YYYY=   -14.4264 ZZZZ=   -10.2914 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -4.8088 XXZZ=    -4.1195 YYZZ=    -4.1195
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 0.000000000000D+00 E-N=-1.093647653007D+03  KE= 4.587260959030D+02
 Symmetry AG   KE= 3.234798818318D+02
 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= 4.357549324047D+01
 Symmetry B2U  KE= 4.583536041537D+01
 Symmetry B3U  KE= 4.583536041537D+01
  Exact polarizability:   5.542   0.000   5.542   0.000   0.000   5.795
 Approx polarizability:   6.396   0.000   6.396   0.000   0.000   7.848
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Cl(35)             0.04286      18.79306       6.70583       6.26869
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -2.940531     -2.940531      5.881062
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -2.9405  -153.900   -54.916   -51.336  0.0000  1.0000  0.0000
     1 Cl(35) Bbb    -2.9405  -153.900   -54.916   -51.336  1.0000  0.0000  0.0000
              Bcc     5.8811   307.801   109.831   102.671  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 Density matrix has only Abelian symmetry.
 Density matrix has only Abelian symmetry.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0006    0.0006    0.0008
 Diagonal vibrational polarizability:
        0.0000000       0.0000000       0.0000000
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number 17 and mass  34.96885
 Molecular mass:    34.96885 amu.
 Zero-point vibrational energy          0.0 (Joules/Mol)
                                    0.00000 (Kcal/Mol)
 Vibrational temperatures: 
          (Kelvin)
 
 Zero-point correction=                           0.000000 (Hartree/Particle)
 Thermal correction to Energy=                    0.001416
 Thermal correction to Enthalpy=                  0.002360
 Thermal correction to Gibbs Free Energy=        -0.015677
 Sum of electronic and zero-point Energies=           -460.136242
 Sum of electronic and thermal Energies=              -460.134826
 Sum of electronic and thermal Enthalpies=            -460.133882
 Sum of electronic and thermal Free Energies=         -460.151919
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    0.889              2.981             37.964
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             36.586
 Rotational               0.000              0.000              0.000
 Vibrational              0.000              0.000              0.000
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.162558D+08          7.211007         16.603958
 Total V=0       0.162558D+08          7.211007         16.603958
 Vib (Bot)       0.100000D+01          0.000000          0.000000
 Vib (V=0)       0.100000D+01          0.000000          0.000000
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.812788D+07          6.909977         15.910811
 Rotational      0.100000D+01          0.000000          0.000000
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         17           0.000000000    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000000 RMS     0.000000000

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of   2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          X1        Y1        Z1
           X1           0.00000
           Y1           0.00000   0.00000
           Z1           0.00000   0.00000   0.00000
     Eigenvalues --- 
 Angle between quadratic step and forces=  90.00 degrees.
 Linear search not attempted -- first point.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Y1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Z1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy= 0.000000D+00
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-NODE02\Freq\UB3LYP\6-31G(d)\Cl1(2)\CHS60A\21-Nov-2006\0\\#N G
 EOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK UB3LYP/6-31G(D) FREQ\\Cl\\0,
 2\Cl,0.,0.,0.\\Version=x86-Linux-G03RevB.04\HF=-460.1362422\S2=0.75172
 1\S2-1=0.\S2A=0.750001\RMSD=4.404e-10\RMSF=0.000e+00\Dipole=0.,0.,0.\D
 ipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=5.7952054,0.,5.5423764,0.,
 0.,5.5423764\PG=OH [O(Cl1)]\NImag=0\\0.,0.,0.,0.,0.,0.\\0.,0.,0.\\\@


 FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
           MAUDE BY TENNYSON
 Job cpu time:  0 days  0 hours  0 minutes  8.9 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 03 at Tue Nov 21 09:55:07 2006.