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 Entering Gaussian System, Link 0=g09
 Initial command:
 /usr/local/packages/g09/l1.exe /brashear/nigra/Gau-71448.inp -scrdir=/brashear/nigra/
 Entering Link 1 = /usr/local/packages/g09/l1.exe PID=     71449.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 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 FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 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 09, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010
                10-Nov-2011 
 ******************************************
 %NProcShared=16
 Will use up to   16 processors via shared memory.
 %mem=1GB
 %chk=water
 ----------------------------------------
 #p RHF/6-31G* FREQ GEOM=CHECK GUESS=READ
 ----------------------------------------
 1/10=4,29=2,30=1,38=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,71=2,116=1/1,2,3;
 4/5=1/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,15=4/2;
 11/6=3,8=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=1/3;
 99//99;
 Leave Link    1 at Thu Nov 10 16:13:12 2011, MaxMem=  134217728 cpu:      41.5
 (Enter /usr/local/packages/g09/l101.exe)
 ----------------------------------------------------------------------
 Gaussian example: water frequencies, restarted from prior optimization
 ----------------------------------------------------------------------
 Redundant internal coordinates taken from checkpoint file:
 water.chk
 Charge =  0 Multiplicity = 1
 O,0,0.0093710082,0.,0.007321434
 H,0,-0.0033299514,0.,0.9546042546
 H,0,0.9254428404,0.,-0.2341707084
 Recover connectivity data from disk.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)
  Atom         1           2           3
 IAtWgt=          16           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250
 NucSpn=           0           1           1
 AtZEff=  -5.6000000  -1.0000000  -1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460
 Leave Link  101 at Thu Nov 10 16:13:17 2011, MaxMem=  134217728 cpu:       3.5
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9474         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  0.9474         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.5363         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 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
 Leave Link  103 at Thu Nov 10 16:13:21 2011, MaxMem=  134217728 cpu:       2.6
 (Enter /usr/local/packages/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.009371    0.000000    0.007321
      2          1           0       -0.003330    0.000000    0.954604
      3          1           0        0.925443    0.000000   -0.234171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.947368   0.000000
     3  H    0.947368   1.508577   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.114639
      2          1           0        0.000000    0.754289   -0.458558
      3          1           0        0.000000   -0.754289   -0.458558
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    859.2896352    440.6837508    291.2944092
 Leave Link  202 at Thu Nov 10 16:13:26 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    10 symmetry adapted basis functions of A1  symmetry.
 There are     1 symmetry adapted basis functions of A2  symmetry.
 There are     3 symmetry adapted basis functions of B1  symmetry.
 There are     5 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.2879984355 Hartrees.
 IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   50 NAOKFM=F Big=F
 Leave Link  301 at Thu Nov 10 16:13:30 2011, MaxMem=  134217728 cpu:       3.1
 (Enter /usr/local/packages/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    19 RedAO= T  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 NBFU=    10     1     3     5
 Leave Link  302 at Thu Nov 10 16:13:35 2011, MaxMem=  134217728 cpu:       4.4
 (Enter /usr/local/packages/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov 10 16:13:40 2011, MaxMem=  134217728 cpu:       1.6
 (Enter /usr/local/packages/g09/l401.exe)
 Initial guess read from the checkpoint file:  water.chk
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Nov 10 16:13:45 2011, MaxMem=  134217728 cpu:       8.8
 (Enter /usr/local/packages/g09/l502.exe)
 Closed shell SCF:
 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.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in canonical form, NReq=858166.
 IEnd=       20007 IEndB=       20007 NGot=   134217728 MDV=   134196651
 LenX=   134196651 LenY=   134195769
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Cycle   1  Pass 1  IDiag  1:
 E= -76.0107464679290    
 DIIS: error= 3.48D-09 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.0107464679290     IErMin= 1 ErrMin= 3.48D-09
 ErrMax= 3.48D-09 EMaxC= 1.00D-01 BMatC= 1.48D-16 BMatP= 1.48D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=6.37D-10 MaxDP=4.86D-09              OVMax= 6.73D-09
 SCF Done:  E(RHF) =  -76.0107464679     A.U. after    1 cycles
             Convg  =    0.6374D-09             -V/T =  2.0020
 KE= 7.585938587849D+01 PE=-1.990825748644D+02 EE= 3.792444408253D+01
 Leave Link  502 at Thu Nov 10 16:13:49 2011, MaxMem=  134217728 cpu:       3.4
 (Enter /usr/local/packages/g09/l801.exe)
 Range of M.O.s used for correlation:     1    19
 NBasis=    19 NAE=     5 NBE=     5 NFC=     0 NFV=     0
 NROrb=     19 NOA=     5 NOB=     5 NVA=    14 NVB=    14
 Leave Link  801 at Thu Nov 10 16:13:53 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     134217700 using IRadAn=       2.
          Keep R1 ints in memory in canonical form, NReq=838618.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
          Solving linear equations simultaneously, MaxMat=       0.
          There are     3 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
      3 vectors produced by pass  0 Test12= 2.33D-15 3.33D-08 XBig12= 1.15D+00 7.36D-01.
 AX will form     3 AO Fock derivatives at one time.
      3 vectors produced by pass  1 Test12= 2.33D-15 3.33D-08 XBig12= 5.12D-02 1.20D-01.
      3 vectors produced by pass  2 Test12= 2.33D-15 3.33D-08 XBig12= 6.15D-03 3.39D-02.
      3 vectors produced by pass  3 Test12= 2.33D-15 3.33D-08 XBig12= 2.39D-04 7.95D-03.
      3 vectors produced by pass  4 Test12= 2.33D-15 3.33D-08 XBig12= 2.26D-06 9.07D-04.
      3 vectors produced by pass  5 Test12= 2.33D-15 3.33D-08 XBig12= 1.88D-08 6.62D-05.
      3 vectors produced by pass  6 Test12= 2.33D-15 3.33D-08 XBig12= 2.29D-10 7.07D-06.
      2 vectors produced by pass  7 Test12= 2.33D-15 3.33D-08 XBig12= 1.31D-12 5.12D-07.
      1 vectors produced by pass  8 Test12= 2.33D-15 3.33D-08 XBig12= 6.61D-15 4.09D-08.
 Inverted reduced A of dimension    24 with in-core refinement.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.
 Leave Link 1002 at Thu Nov 10 16:13:57 2011, MaxMem=  134217728 cpu:       2.8
 (Enter /usr/local/packages/g09/l1101.exe)
 Using compressed storage, NAtomX=     3.
 Will process   4 centers per pass.
 Leave Link 1101 at Thu Nov 10 16:14:01 2011, MaxMem=  134217728 cpu:       3.6
 (Enter /usr/local/packages/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Nov 10 16:14:05 2011, MaxMem=  134217728 cpu:       1.9
 (Enter /usr/local/packages/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     3.
 Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFDir.
 G2DrvN: MDV=     134217600.
 G2DrvN: will do     4 centers at a time, making    1 passes doing MaxLOS=2.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    3107 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    4 NMtDS0=    3 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
 Petite list used in FoFCou.
 FoFDir/FoFCou used for L=0 through L=2.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
 Leave Link 1110 at Thu Nov 10 16:14:10 2011, MaxMem=  134217728 cpu:       8.9
 (Enter /usr/local/packages/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     134217694 using IRadAn=       2.
          Keep R1 ints in memory in canonical form, NReq=838681.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
          Solving linear equations simultaneously, MaxMat=       0.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4.
 Will reuse    3 saved solutions.
      6 vectors produced by pass  0 Test12= 7.78D-16 1.11D-08 XBig12= 3.61D-02 1.07D-01.
 AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 7.78D-16 1.11D-08 XBig12= 4.24D-03 3.98D-02.
      6 vectors produced by pass  2 Test12= 7.78D-16 1.11D-08 XBig12= 2.02D-04 8.96D-03.
      6 vectors produced by pass  3 Test12= 7.78D-16 1.11D-08 XBig12= 1.17D-06 5.29D-04.
      6 vectors produced by pass  4 Test12= 7.78D-16 1.11D-08 XBig12= 6.22D-09 3.66D-05.
      6 vectors produced by pass  5 Test12= 7.78D-16 1.11D-08 XBig12= 1.56D-11 1.44D-06.
      2 vectors produced by pass  6 Test12= 7.78D-16 1.11D-08 XBig12= 6.88D-14 1.15D-07.
 Inverted reduced A of dimension    38 with in-core refinement.
 FullF1:  Do perturbations    1 to     9.
 Isotropic polarizability for W=    0.000000        4.76 Bohr**3.
 FullF1:  Do perturbations    1 to     6.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.
 Leave Link 1002 at Thu Nov 10 16:14:14 2011, MaxMem=  134217728 cpu:       4.5
 (Enter /usr/local/packages/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
 **********************************************************************
            Population analysis using the SCF density.
 **********************************************************************
 Orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -20.55786  -1.34607  -0.71431  -0.57071  -0.49819
 Alpha virt. eigenvalues --    0.21302   0.30686   1.03185   1.13335   1.16804
 Alpha virt. eigenvalues --    1.17827   1.38513   1.43107   2.02069   2.03056
 Alpha virt. eigenvalues --    2.06729   2.63561   2.96573   3.97775
          Condensed to atoms (all electrons):
              1          2          3
     1  O    8.332995   0.267916   0.267916
     2  H    0.267916   0.316133  -0.018461
     3  H    0.267916  -0.018461   0.316133
 Mulliken atomic charges:
              1
     1  O   -0.868826
     2  H    0.434413
     3  H    0.434413
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 APT atomic charges:
              1
     1  O   -0.600615
     2  H    0.300307
     3  H    0.300307
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
     2  H    0.000000
     3  H    0.000000
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=             18.8115
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.1983  Tot=              2.1983
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.2058   YY=             -4.1038   ZZ=             -6.0020
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4353   YY=              1.6668   ZZ=             -0.2315
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.4295  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3871  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.3550  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1842 YYYY=             -5.3625 ZZZZ=             -5.9891 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.0171 XXZZ=             -1.9085 YYZZ=             -1.5812
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.287998435491D+00 E-N=-1.990825748581D+02  KE= 7.585938587849D+01
 Symmetry A1   KE= 6.776049863188D+01
 Symmetry A2   KE= 6.079218314362D-35
 Symmetry B1   KE= 4.551555564469D+00
 Symmetry B2   KE= 3.547331682137D+00
  Exact polarizability:   2.778   0.000   6.680   0.000   0.000   4.806
 Approx polarizability:   2.363   0.000   5.342   0.000   0.000   4.004
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov 10 16:14:19 2011, MaxMem=  134217728 cpu:       3.8
 (Enter /usr/local/packages/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Nov 10 16:14:23 2011, MaxMem=  134217728 cpu:       5.1
 (Enter /usr/local/packages/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov 10 16:14:27 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=  100127 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
 Petite list used in FoFCou.
 Leave Link  703 at Thu Nov 10 16:14:31 2011, MaxMem=  134217728 cpu:       8.2
 (Enter /usr/local/packages/g09/l716.exe)
 Dipole        =-7.18731818D-17-1.38777878D-16-8.64874055D-01
 Polarizability= 2.77840674D+00 3.10609038D-16 6.68036578D+00
                 2.04679323D-16 7.77156117D-16 4.80625843D+00
 HyperPolar    =-1.15085540D-17 1.13541778D-15-1.70076079D-15
                 1.43451400D-14-2.69113989D-01-1.39408613D-15
                -1.87706693D+01-8.51372099D-16 1.42647730D-14
                -9.23630083D+00
 Full mass-weighted force constant matrix:
 Low frequencies ---  -17.8926   -0.0015   -0.0014   -0.0007   33.6936   43.3790
 Low frequencies --- 1826.2596 4069.6413 4188.1337
 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:
                     1                      2                      3
                    A1                     A1                     B2
 Frequencies --  1826.2596              4069.6413              4188.1337
 Red. masses --     1.0823                 1.0455                 1.0829
 Frc consts  --     2.1268                10.2020                11.1911
 IR Inten    --   107.3272                18.2071                58.2431
 Raman Activ --     5.7212                75.5714                39.0679
 Depolar (P) --     0.5301                 0.1831                 0.7500
 Depolar (U) --     0.6929                 0.3095                 0.8571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.07     0.00   0.00   0.05     0.00   0.07   0.00
     2   1     0.00  -0.43  -0.56     0.00   0.58  -0.40     0.00  -0.56   0.43
     3   1     0.00   0.43  -0.56     0.00  -0.58  -0.40     0.00  -0.56  -0.43
 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  8 and mass  15.99491
 Atom     2 has atomic number  1 and mass   1.00783
 Atom     3 has atomic number  1 and mass   1.00783
 Molecular mass:    18.01056 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     2.10027   4.09532   6.19559
           X            0.00000   0.00000   1.00000
           Y            1.00000   0.00000   0.00000
           Z            0.00000   1.00000   0.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Rotational temperatures (Kelvin)     41.23935    21.14946    13.97991
 Rotational constants (GHZ):         859.28964   440.68375   291.29441
 Zero-point vibrational energy      60315.9 (Joules/Mol)
                                   14.41585 (Kcal/Mol)
 Vibrational temperatures:   2627.58  5855.30  6025.78
          (Kelvin)
 
 Zero-point correction=                           0.022973 (Hartree/Particle)
 Thermal correction to Energy=                    0.025807
 Thermal correction to Enthalpy=                  0.026751
 Thermal correction to Gibbs Free Energy=         0.005376
 Sum of electronic and zero-point Energies=            -75.987773
 Sum of electronic and thermal Energies=               -75.984940
 Sum of electronic and thermal Enthalpies=             -75.983995
 Sum of electronic and thermal Free Energies=          -76.005370
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   16.194              5.985             44.987
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             34.608
 Rotational               0.889              2.981             10.376
 Vibrational             14.417              0.023              0.003
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.336566D-02         -2.472929         -5.694130
 Total V=0       0.124151D+09          8.093950         18.637009
 Vib (Bot)       0.271135D-10        -10.566815        -24.330991
 Vib (V=0)       0.100015D+01          0.000065          0.000149
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.300432D+07          6.477746         14.915562
 Rotational      0.413180D+02          1.616139          3.721299
 
                                Gaussian example: water frequencies, restarted fr
 om prior optimization
                                                             IR Spectrum
 
     4   4                                                                   1                                                       
     1   0                                                                   8                                                       
     8   7                                                                   2                                                       
     8   0                                                                   6                                                       
 
     X   X                                                                   X                                                       
     X   X                                                                   X                                                       
     X   X                                                                   X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
     X                                                                       X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
                                                                             X                                                       
 
 
                                Gaussian example: water frequencies, restarted fr
 om prior optimization
                                                            Raman Spectrum
 
     4   4                                                                   1                                                       
     1   0                                                                   8                                                       
     8   7                                                                   2                                                       
     8   0                                                                   6                                                       
 
     X   X                                                                   X                                                       
     X   X                                                                   X                                                       
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
     X   X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
         X                                                                                                                           
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000018510    0.000000000   -0.000014461
      2        1           0.000072238    0.000000000   -0.000073384
      3        1          -0.000053729    0.000000000    0.000087846
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087846 RMS     0.000049170
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.629187D+00
      2  0.000000D+00 -0.216875D-04
      3 -0.122038D+00  0.000000D+00  0.690042D+00
      4 -0.602789D-01  0.000000D+00 -0.387121D-01  0.602739D-01
      5  0.000000D+00  0.108437D-04  0.000000D+00  0.000000D+00  0.304626D-04
      6  0.339346D-01  0.000000D+00 -0.599336D+00 -0.232493D-01  0.000000D+00
      7 -0.568909D+00  0.000000D+00  0.160750D+00  0.500429D-05  0.000000D+00
      8  0.000000D+00  0.108437D-04  0.000000D+00  0.000000D+00 -0.413064D-04
      9  0.881035D-01  0.000000D+00 -0.907064D-01  0.619614D-01  0.000000D+00
                6             7             8             9 
      6  0.612116D+00
      7 -0.106853D-01  0.568904D+00
      8  0.000000D+00  0.000000D+00  0.304626D-04
      9 -0.127796D-01 -0.150065D+00  0.000000D+00  0.103486D+00
 Force constants in internal coordinates: 
                1             2             3 
      1  0.612640D+00
      2 -0.686236D-02  0.612640D+00
      3  0.284349D-01  0.284349D-01  0.191368D+00
 Leave Link  716 at Thu Nov 10 16:14:36 2011, MaxMem=  134217728 cpu:       6.6
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000127553 RMS     0.000095437
 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:
                          R1        R2        A1
           R1           0.61264
           R2          -0.00686   0.61264
           A1           0.02843   0.02843   0.19137
 ITU=  0
     Eigenvalues ---    0.18750   0.60964   0.61950
 Angle between quadratic step and forces=  27.90 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00039111 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.74D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.79027  -0.00007   0.00000  -0.00009  -0.00009   1.79017
    R2        1.79027  -0.00007   0.00000  -0.00009  -0.00009   1.79017
    A1        1.84196  -0.00013   0.00000  -0.00064  -0.00064   1.84132
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.000413     0.001800     YES
 RMS     Displacement     0.000391     0.001200     YES
 Predicted change in Energy=-4.764582D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9474         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  0.9474         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              105.5363         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Leave Link  103 at Thu Nov 10 16:14:40 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l9999.exe)
 1\1\GINC-BL1\Freq\RHF\6-31G(d)\H2O1\NIGRA\10-Nov-2011\0\\#p RHF/6-31G*
  FREQ GEOM=CHECK GUESS=READ\\Gaussian example: water frequencies, rest
 arted from prior optimization\\0,1\O,0.0093710082,0.,0.007321434\H,-0.
 0033299514,0.,0.9546042546\H,0.9254428404,0.,-0.2341707084\\Version=EM
 64L-G09RevB.01\State=1-A1\HF=-76.0107465\RMSD=6.374e-10\RMSF=4.917e-05
 \ZeroPoint=0.0229731\Thermal=0.0258069\Dipole=0.6815301,0.,0.5324696\D
 ipoleDeriv=-0.4932623,0.,0.0338205,0.,-0.7984542,0.,0.0338205,0.,-0.51
 01271,0.323765,0.,-0.0561593,0.,0.3992271,0.,-0.0161245,0.,0.1779297,0
 .1694973,0.,0.0223388,0.,0.3992271,0.,-0.017696,0.,0.3321974\Polar=5.5
 166183,0.,2.7784067,-0.9092192,0.,5.9700059\PolarDeriv=-7.0793655,0.,0
 .2376194,0.6915685,0.,-1.4449027,0.,-1.4752498,0.,0.,-1.1525915,0.,0.2
 706998,0.,0.1856486,-0.9062154,0.,-6.930588,0.1626876,0.,-0.0402939,1.
 260213,0.,0.5202985,0.,-0.1050467,0.,0.,1.6548662,0.,0.329419,0.,-0.19
 332,-0.6406704,0.,7.5816255,6.9166779,0.,-0.1973255,-1.9517815,0.,0.92
 46041,0.,1.5802965,0.,0.,-0.5022747,0.,-0.6001188,0.,0.0076714,1.54688
 58,0.,-0.6510375\HyperPolar=21.339199,0.,0.2120647,0.,-6.4407464,0.,0.
 1656831,0.7305946,0.,23.683559\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.629
 18743,0.,-0.00002169,-0.12203804,0.,0.69004243,-0.06027891,0.,-0.03871
 213,0.06027391,0.,0.00001084,0.,0.,0.00003046,0.03393457,0.,-0.5993360
 2,-0.02324928,0.,0.61211559,-0.56890852,0.,0.16075017,0.00000500,0.,-0
 .01068529,0.56890351,0.,0.00001084,0.,0.,-0.00004131,0.,0.,0.00003046,
 0.08810347,0.,-0.09070641,0.06196142,0.,-0.01277957,-0.15006489,0.,0.1
 0348598\\0.00001851,0.,0.00001446,-0.00007224,0.,0.00007338,0.00005373
 ,0.,-0.00008785\\\@
 ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB.
 YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE.
     -- GREG WETTSTEIN
 Job cpu time:  0 days  0 hours  3 minutes 19.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Nov 10 16:14:44 2011.