Entering Gaussian System, Link 0=g09
 Initial command:
 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28824.inp" -scrdir="/scratch/"
 Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID=     28825.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            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
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 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.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, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                17-Mar-2016 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %Mem=4000MB
 %Chk=H2O
 -----------------------
 #p B97D/6-31G* opt freq
 -----------------------
 1/14=-1,18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 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=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-42/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu Mar 17 13:22:25 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 --------
 opt freq
 --------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O                    -1.19134   1.5704    0. 
 H                    -0.23134   1.5704    0. 
 H                    -1.51179   2.47533   0. 
 
 NAtoms=      3 NQM=        3 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    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=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:22:25 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.96           estimate D2E/DX2                !
 ! R2    R(1,3)                  0.96           estimate D2E/DX2                !
 ! A1    A(2,1,3)              109.5            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.191336    1.570397    0.000000
      2          1           0       -0.231336    1.570397    0.000000
      3          1           0       -1.511790    2.475333    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.960000   0.000000
     3  H    0.960000   1.567952   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    0.110812
      2          1           0        0.000000    0.783976   -0.443248
      3          1           0        0.000000   -0.783976   -0.443248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    919.6759643    407.9403261    282.5913749
 Leave Link  202 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/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 cartesian basis functions of A1  symmetry.
 There are     1 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2  symmetry.
 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.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1571159843 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0000607879 Hartrees.
 Nuclear repulsion after empirical dispersion term =        9.1570551964 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/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 EigKep=  4.18D-02  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     5
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    19    19    19    19    19 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -76.4228206813944    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
                 (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=898557.
 IVT=       20213 IEndB=       20213 NGot=   524288000 MDV=   524261418
 LenX=   524261418 LenY=   524260536
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -76.2835958157331    
 DIIS: error= 8.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.2835958157331     IErMin= 1 ErrMin= 8.18D-02
 ErrMax= 8.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01
 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.127 Goal=   None    Shift=    0.000
 GapD=    0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.77D-02 MaxDP=3.14D-01              OVMax= 2.40D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -76.3000243812846     Delta-E=       -0.016428565552 Rises=F Damp=T
 DIIS: error= 2.88D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3000243812846     IErMin= 2 ErrMin= 2.88D-02
 ErrMax= 2.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 1.10D-01
 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01
 Coeff-Com:  0.260D+00 0.740D+00
 Coeff-En:   0.413D+00 0.587D+00
 Coeff:      0.304D+00 0.696D+00
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=6.42D-03 MaxDP=6.63D-02 DE=-1.64D-02 OVMax= 1.56D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -76.3663094392010     Delta-E=       -0.066285057916 Rises=F Damp=F
 DIIS: error= 7.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.3663094392010     IErMin= 3 ErrMin= 7.15D-03
 ErrMax= 7.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 1.45D-02
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.15D-02
 Coeff-Com:  0.773D-01-0.324D-01 0.955D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.718D-01-0.301D-01 0.958D+00
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=7.16D-03 DE=-6.63D-02 OVMax= 8.35D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -76.3669805647686     Delta-E=       -0.000671125568 Rises=F Damp=F
 DIIS: error= 5.51D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.3669805647686     IErMin= 4 ErrMin= 5.51D-04
 ErrMax= 5.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 9.69D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03
 Coeff-Com:  0.102D-01-0.198D-01 0.225D+00 0.784D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.101D-01-0.197D-01 0.224D+00 0.786D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.25D-05 MaxDP=7.75D-04 DE=-6.71D-04 OVMax= 7.52D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -76.3669842566824     Delta-E=       -0.000003691914 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.3669842566824     IErMin= 5 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 5.20D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.202D-02-0.189D-02 0.201D-01 0.762D-01 0.904D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.202D-02-0.189D-02 0.201D-01 0.761D-01 0.904D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=1.73D-04 DE=-3.69D-06 OVMax= 1.30D-04

 Cycle   6  Pass 0  IDiag  1:
 E= -76.3669844070175     Delta-E=       -0.000000150335 Rises=F Damp=F
 DIIS: error= 6.71D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.3669844070175     IErMin= 6 ErrMin= 6.71D-06
 ErrMax= 6.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 1.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.333D-04-0.765D-03-0.375D-02-0.238D-01 0.103D+01
 Coeff:      0.114D-04 0.333D-04-0.765D-03-0.375D-02-0.238D-01 0.103D+01
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=7.15D-06 DE=-1.50D-07 OVMax= 6.57D-06

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -76.3669703655115     Delta-E=        0.000014041506 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3669703655115     IErMin= 1 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=7.15D-06 DE= 1.40D-05 OVMax= 1.65D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -76.3669703678716     Delta-E=       -0.000000002360 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3669703678716     IErMin= 2 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.793D-01 0.921D+00
 Coeff:      0.793D-01 0.921D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=6.47D-07 MaxDP=5.00D-06 DE=-2.36D-09 OVMax= 5.77D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -76.3669703679055     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.3669703679055     IErMin= 3 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 8.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-01 0.454D+00 0.522D+00
 Coeff:      0.244D-01 0.454D+00 0.522D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=3.70D-07 MaxDP=2.74D-06 DE=-3.40D-11 OVMax= 2.64D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -76.3669703679423     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 6.90D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.3669703679423     IErMin= 4 ErrMin= 6.90D-07
 ErrMax= 6.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-12 BMatP= 5.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-02 0.145D+00 0.295D+00 0.558D+00
 Coeff:      0.165D-02 0.145D+00 0.295D+00 0.558D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=9.55D-08 MaxDP=6.45D-07 DE=-3.68D-11 OVMax= 6.34D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -76.3669703679479     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.3669703679479     IErMin= 5 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 8.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03 0.148D-01 0.302D-01 0.925D-01 0.863D+00
 Coeff:     -0.167D-03 0.148D-01 0.302D-01 0.925D-01 0.863D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=5.40D-09 MaxDP=2.55D-08 DE=-5.60D-12 OVMax= 4.17D-08

 SCF Done:  E(RB97D) =  -76.3669703679     A.U. after   11 cycles
            NFock= 11  Conv=0.54D-08     -V/T= 2.0067
 KE= 7.586102796935D+01 PE=-1.989680484480D+02 EE= 3.758299491433D+01
 Leave Link  502 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/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) (A2) (A1)
                 (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -18.75497  -0.91095  -0.47695  -0.30440  -0.23075
 Alpha virt. eigenvalues --    0.04770   0.13124   0.75188   0.79019   0.84337
 Alpha virt. eigenvalues --    0.84833   1.02073   1.12741   1.66598   1.67118
 Alpha virt. eigenvalues --    1.71205   2.21941   2.50930   3.47785
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.288099   0.244431   0.244431
     2  H    0.244431   0.387302  -0.020212
     3  H    0.244431  -0.020212   0.387302
 Mulliken charges:
               1
     1  O   -0.776960
     2  H    0.388480
     3  H    0.388480
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 Electronic spatial extent (au):  <R**2>=             19.0008
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.9728  Tot=              1.9728
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.1590   YY=             -4.0279   ZZ=             -6.1064
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3946   YY=              1.7365   ZZ=             -0.3419
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.1130  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3122  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.1981  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1642 YYYY=             -5.7503 ZZZZ=             -6.0773 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.0916 XXZZ=             -1.9101 YYZZ=             -1.7315
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.157055196391D+00 E-N=-1.989680491640D+02  KE= 7.586102796935D+01
 Symmetry A1   KE= 6.769849173942D+01
 Symmetry A2   KE= 1.027426661676D-34
 Symmetry B1   KE= 4.590001937076D+00
 Symmetry B2   KE= 3.572534292852D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:26 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.76294365D-17 6.66133815D-16-7.76147187D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.014465349   -0.020467995    0.000000000
      2        1           0.008417135    0.009396903    0.000000000
      3        1           0.006048213    0.011071092    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020467995 RMS     0.010254999
 Leave Link  716 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017047271 RMS     0.012004246
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12004D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.55473
           R2           0.00000   0.55473
           A1           0.00000   0.00000   0.16000
 ITU=  0
     Eigenvalues ---    0.16000   0.55473   0.55473
 RFO step:  Lambda=-2.04785053D-03 EMin= 1.60000000D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05371790 RMS(Int)=  0.00210563
 Iteration  2 RMS(Cart)=  0.00207975 RMS(Int)=  0.00000078
 Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 3.97D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81414   0.00842   0.00000   0.01512   0.01512   1.82925
    R2        1.81414   0.00842   0.00000   0.01512   0.01512   1.82925
    A1        1.91114  -0.01705   0.00000  -0.10520  -0.10520   1.80594
         Item               Value     Threshold  Converged?
 Maximum Force            0.017047     0.000450     NO 
 RMS     Force            0.012004     0.000300     NO 
 Maximum Displacement     0.053441     0.001800     NO 
 RMS     Displacement     0.054770     0.001200     NO 
 Predicted change in Energy=-1.035723D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.208806    1.545677    0.000000
      2          1           0       -0.242145    1.596570    0.000000
      3          1           0       -1.483511    2.473880    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.968000   0.000000
     3  H    0.968000   1.520086   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 RotChk:  IX=0 Diff= 5.72D-16
 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    0.119893
      2          1           0        0.000000    0.760043   -0.479572
      3          1           0        0.000000   -0.760043   -0.479572
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    785.6332262    434.0359435    279.5783209
 Leave Link  202 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/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 cartesian basis functions of A1  symmetry.
 There are     1 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2  symmetry.
 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.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0948555152 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0000463739 Hartrees.
 Nuclear repulsion after empirical dispersion term =        9.0948091413 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/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 EigKep=  4.23D-02  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     5
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    19    19    19    19    19 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "H2O.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.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1)
                 (B2) (B2) (B2) (B2)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor= 3630 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor= 3630 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -76.4219545253487    
 Leave Link  401 at Thu Mar 17 13:22:27 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=898557.
 IVT=       20213 IEndB=       20213 NGot=   524288000 MDV=   524261418
 LenX=   524261418 LenY=   524260536
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -76.3676315964949    
 DIIS: error= 4.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3676315964949     IErMin= 1 ErrMin= 4.19D-03
 ErrMax= 4.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.25D-04
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.265 Goal=   None    Shift=    0.000
 GapD=    1.265 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.01D-03 MaxDP=1.59D-02              OVMax= 1.34D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -76.3680297354632     Delta-E=       -0.000398138968 Rises=F Damp=F
 DIIS: error= 2.18D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3680297354632     IErMin= 2 ErrMin= 2.18D-03
 ErrMax= 2.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-05 BMatP= 3.25D-04
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
 Coeff-Com:  0.262D+00 0.738D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.257D+00 0.743D+00
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=7.44D-04 MaxDP=5.74D-03 DE=-3.98D-04 OVMax= 5.18D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -76.3680317729112     Delta-E=       -0.000002037448 Rises=F Damp=F
 DIIS: error= 2.33D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.3680317729112     IErMin= 2 ErrMin= 2.18D-03
 ErrMax= 2.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-05 BMatP= 8.93D-05
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02
 Coeff-Com:  0.162D-01 0.502D+00 0.482D+00
 Coeff-En:   0.000D+00 0.494D+00 0.506D+00
 Coeff:      0.158D-01 0.501D+00 0.483D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=2.17D-03 DE=-2.04D-06 OVMax= 2.39D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -76.3680985464759     Delta-E=       -0.000066773565 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.3680985464759     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.93D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.108D-02 0.133D+00 0.124D+00 0.744D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.108D-02 0.133D+00 0.124D+00 0.744D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.16D-04 DE=-6.68D-05 OVMax= 1.03D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -76.3680986557772     Delta-E=       -0.000000109301 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.3680986557772     IErMin= 5 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.155D-01 0.106D-01 0.113D+00 0.861D+00
 Coeff:     -0.131D-03 0.155D-01 0.106D-01 0.113D+00 0.861D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=1.43D-05 DE=-1.09D-07 OVMax= 1.63D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -76.3680952183280     Delta-E=        0.000003437449 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3680952183280     IErMin= 1 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=1.43D-05 DE= 3.44D-06 OVMax= 1.68D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -76.3680952205085     Delta-E=       -0.000000002180 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3680952205085     IErMin= 2 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D+00 0.865D+00
 Coeff:      0.135D+00 0.865D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.09D-05 DE=-2.18D-09 OVMax= 1.09D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -76.3680952204386     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 4.64D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.3680952205085     IErMin= 2 ErrMin= 3.67D-06
 ErrMax= 4.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-01 0.545D+00 0.425D+00
 Coeff:      0.293D-01 0.545D+00 0.425D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=7.50D-07 MaxDP=5.35D-06 DE= 6.99D-11 OVMax= 5.27D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -76.3680952207181     Delta-E=       -0.000000000279 Rises=F Damp=F
 DIIS: error= 3.43D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.3680952207181     IErMin= 4 ErrMin= 3.43D-07
 ErrMax= 3.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02 0.150D+00 0.146D+00 0.702D+00
 Coeff:      0.119D-02 0.150D+00 0.146D+00 0.702D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.36D-08 MaxDP=3.55D-07 DE=-2.79D-10 OVMax= 3.64D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -76.3680952207203     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.3680952207203     IErMin= 5 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 3.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03 0.133D-01 0.100D-01 0.843D-01 0.893D+00
 Coeff:     -0.206D-03 0.133D-01 0.100D-01 0.843D-01 0.893D+00
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.36D-09 MaxDP=2.29D-08 DE=-2.29D-12 OVMax= 3.27D-08

 SCF Done:  E(RB97D) =  -76.3680952207     A.U. after   10 cycles
            NFock= 10  Conv=0.44D-08     -V/T= 2.0069
 KE= 7.584747294264D+01 PE=-1.988223661173D+02 EE= 3.751198881263D+01
 Leave Link  502 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.46486463D-17 0.00000000D+00-8.13326655D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.003009489   -0.004258329    0.000000000
      2        1           0.003835152    0.000482195    0.000000000
      3        1          -0.000825663    0.003776134    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004258329 RMS     0.002518205
 Leave Link  716 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003855200 RMS     0.003161607
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31616D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.12D-03 DEPred=-1.04D-03 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 1.07D-01 DXNew= 5.0454D-01 3.2205D-01
 Trust test= 1.09D+00 RLast= 1.07D-01 DXMaxT set to 3.22D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53108
           R2          -0.02366   0.53108
           A1           0.02955   0.02955   0.16567
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.16064   0.51246   0.55473
 RFO step:  Lambda=-4.90868586D-05 EMin= 1.60637580D-01
 Quartic linear search produced a step of  0.08604.
 Iteration  1 RMS(Cart)=  0.00486110 RMS(Int)=  0.00001450
 Iteration  2 RMS(Cart)=  0.00001624 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 4.78D-03 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 6.36D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82925   0.00386   0.00130   0.00659   0.00789   1.83714
    R2        1.82925   0.00386   0.00130   0.00659   0.00789   1.83714
    A1        1.80594  -0.00051  -0.00905   0.00364  -0.00542   1.80052
         Item               Value     Threshold  Converged?
 Maximum Force            0.003855     0.000450     NO 
 RMS     Force            0.003162     0.000300     NO 
 Maximum Displacement     0.004784     0.001800     NO 
 RMS     Displacement     0.004858     0.001200     NO 
 Predicted change in Energy=-3.211599D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.210595    1.543145    0.000000
      2          1           0       -0.239907    1.596886    0.000000
      3          1           0       -1.483959    2.476095    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.972175   0.000000
     3  H    0.972175   1.523376   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 RotChk:  IX=0 Diff= 1.57D-16
 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    0.120823
      2          1           0        0.000000    0.761688   -0.483292
      3          1           0        0.000000   -0.761688   -0.483292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    773.5847771    432.1632983    277.2676611
 Leave Link  202 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/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 cartesian basis functions of A1  symmetry.
 There are     1 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2  symmetry.
 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.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0565416227 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0000472642 Hartrees.
 Nuclear repulsion after empirical dispersion term =        9.0564943585 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/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 EigKep=  4.26D-02  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     5
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    19    19    19    19    19 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:28 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "H2O.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.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1)
                 (B2) (B2) (B2) (B2)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=898557.
 IVT=       20213 IEndB=       20213 NGot=   524288000 MDV=   524261418
 LenX=   524261418 LenY=   524260536
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -76.3681154302187    
 DIIS: error= 8.24D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3681154302187     IErMin= 1 ErrMin= 8.24D-04
 ErrMax= 8.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 9.24D-06
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.24D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.271 Goal=   None    Shift=    0.000
 RMSDP=3.50D-04 MaxDP=2.81D-03              OVMax= 2.35D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -76.3681193405275     Delta-E=       -0.000003910309 Rises=F Damp=F
 DIIS: error= 8.62D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3681193405275     IErMin= 1 ErrMin= 8.24D-04
 ErrMax= 8.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.24D-06
 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01
 Coeff-Com:  0.542D+00 0.458D+00
 Coeff-En:   0.364D+00 0.636D+00
 Coeff:      0.409D+00 0.591D+00
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.03D-04 MaxDP=1.39D-03 DE=-3.91D-06 OVMax= 1.40D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -76.3681249620632     Delta-E=       -0.000005621536 Rises=F Damp=F
 DIIS: error= 5.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.3681249620632     IErMin= 3 ErrMin= 5.05D-04
 ErrMax= 5.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 9.24D-06
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
 Coeff-Com:  0.372D-01 0.375D+00 0.588D+00
 Coeff-En:   0.000D+00 0.301D+00 0.699D+00
 Coeff:      0.371D-01 0.375D+00 0.588D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.39D-05 MaxDP=5.09D-04 DE=-5.62D-06 OVMax= 5.45D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.3681281317890     Delta-E=       -0.000003169726 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.3681281317890     IErMin= 4 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-02 0.872D-01 0.147D+00 0.764D+00
 Coeff:      0.156D-02 0.872D-01 0.147D+00 0.764D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=2.50D-05 DE=-3.17D-06 OVMax= 2.02D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.3681281354886     Delta-E=       -0.000000003700 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.3681281354886     IErMin= 5 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 4.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-04 0.667D-02 0.857D-02 0.104D+00 0.881D+00
 Coeff:     -0.528D-04 0.667D-02 0.857D-02 0.104D+00 0.881D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.93D-07 MaxDP=4.38D-06 DE=-3.70D-09 OVMax= 3.27D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.3681281355574     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 6.30D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.3681281355574     IErMin= 6 ErrMin= 6.30D-08
 ErrMax= 6.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-14 BMatP= 7.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04 0.477D-03 0.624D-03 0.940D-02 0.971D-01 0.892D+00
 Coeff:     -0.184D-04 0.477D-03 0.624D-03 0.940D-02 0.971D-01 0.892D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=9.29D-08 DE=-6.88D-11 OVMax= 1.28D-07

 Cycle   7  Pass 1  IDiag  1:
 E= -76.3681281355575     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.41D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -76.3681281355575     IErMin= 7 ErrMin= 1.41D-09
 ErrMax= 1.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-17 BMatP= 8.83D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-06-0.210D-05 0.113D-05 0.567D-04 0.509D-03 0.357D-01
 Coeff-Com:  0.964D+00
 Coeff:     -0.304D-06-0.210D-05 0.113D-05 0.567D-04 0.509D-03 0.357D-01
 Coeff:      0.964D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.31D-10 MaxDP=2.05D-09 DE=-7.11D-14 OVMax= 2.47D-09

 SCF Done:  E(RB97D) =  -76.3681281356     A.U. after    7 cycles
            NFock=  7  Conv=0.33D-09     -V/T= 2.0070
 KE= 7.583412054400D+01 PE=-1.987393299891D+02 EE= 3.748058695100D+01
 Leave Link  502 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.46805526D-17 0.00000000D+00-8.15427670D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000126741   -0.000179334    0.000000000
      2        1           0.000140729    0.000034995    0.000000000
      3        1          -0.000013988    0.000144339    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000179334 RMS     0.000100157
 Leave Link  716 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000142448 RMS     0.000119824
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11982D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -3.29D-05 DEPred=-3.21D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.24D-02 DXNew= 5.4162D-01 3.7207D-02
 Trust test= 1.02D+00 RLast= 1.24D-02 DXMaxT set to 3.22D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52228
           R2          -0.03245   0.52228
           A1           0.02801   0.02801   0.16694
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.16215   0.49462   0.55473
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.62152009D-01
 Quartic linear search produced a step of  0.04184.
 Iteration  1 RMS(Cart)=  0.00023394 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.70D-04 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 9.93D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83714   0.00014   0.00033  -0.00001   0.00032   1.83746
    R2        1.83714   0.00014   0.00033  -0.00001   0.00032   1.83746
    A1        1.80052  -0.00005  -0.00023  -0.00019  -0.00041   1.80011
         Item               Value     Threshold  Converged?
 Maximum Force            0.000142     0.000450     YES
 RMS     Force            0.000120     0.000300     YES
 Maximum Displacement     0.000270     0.001800     YES
 RMS     Displacement     0.000234     0.001200     YES
 Predicted change in Energy=-5.479121D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9722         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  0.9722         -DE/DX =    0.0001              !
 ! A1    A(2,1,3)              103.1622         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    3       0.046 Angstoms.
 Leave Link  103 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.210595    1.543145    0.000000
      2          1           0       -0.239907    1.596886    0.000000
      3          1           0       -1.483959    2.476095    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.972175   0.000000
     3  H    0.972175   1.523376   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 RotChk:  IX=0 Diff= 1.57D-16
 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    0.120823
      2          1           0        0.000000    0.761688   -0.483292
      3          1           0        0.000000   -0.761688   -0.483292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    773.5847771    432.1632983    277.2676611
 Leave Link  202 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/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 --  -18.76047  -0.91141  -0.46244  -0.31695  -0.23187
 Alpha virt. eigenvalues --    0.04352   0.12420   0.72264   0.79967   0.84199
 Alpha virt. eigenvalues --    0.85228   1.01181   1.14557   1.65435   1.67354
 Alpha virt. eigenvalues --    1.70629   2.19755   2.48551   3.46088
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.286239   0.238230   0.238230
     2  H    0.238230   0.402971  -0.022551
     3  H    0.238230  -0.022551   0.402971
 Mulliken charges:
               1
     1  O   -0.762700
     2  H    0.381350
     3  H    0.381350
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 Electronic spatial extent (au):  <R**2>=             19.1874
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.0726  Tot=              2.0726
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.1848   YY=             -4.2905   ZZ=             -5.9544
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3749   YY=              1.5194   ZZ=             -0.1445
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.1980  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3185  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.1988  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1940 YYYY=             -6.0525 ZZZZ=             -6.2800 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.1084 XXZZ=             -1.9631 YYZZ=             -1.7352
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.056494358541D+00 E-N=-1.987393300127D+02  KE= 7.583412054400D+01
 Symmetry A1   KE= 6.766515071166D+01
 Symmetry A2   KE= 6.296587883870D-35
 Symmetry B1   KE= 4.598634707312D+00
 Symmetry B2   KE= 3.570335125029D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\FOpt\RB97D\6-31G(d)\H2O1\IFUNES\17-Mar-2016\0\\#p B
 97D/6-31G* opt freq\\opt freq\\0,1\O,-1.2105954155,1.5431453078,0.\H,-
 0.2399071897,1.5968863581,0.\H,-1.4839592641,2.4760954342,0.\\Version=
 EM64L-G09RevD.01\State=1-A1\HF=-76.3681281\RMSD=3.311e-10\RMSF=1.002e-
 04\Dipole=0.4706202,0.6659121,0.\Quadrupole=0.7175722,0.304636,-1.0222
 082,-0.5830479,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@


 AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY,
 THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN,
 THEY DO NOT REFER TO REALITY.

                                         -- ALBERT EINSTEIN
 Leave Link 9999 at Thu Mar 17 13:22:29 2016, MaxMem=   524288000 cpu:         0.1
 Job cpu time:       0 days  0 hours  0 minutes 14.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:22:29 2016.
 (Enter /mnt/data/applications/G09/g09/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------------
 #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq
 -------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-42,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 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=1/3;
 99//99;
 Leave Link    1 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l101.exe)
 Structure from the checkpoint file:  "H2O.chk"
 --------
 opt freq
 --------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 O,0,-1.2105954155,1.5431453078,0.
 H,0,-0.2399071897,1.5968863581,0.
 H,0,-1.4839592641,2.4760954342,0.
 Recover connectivity data from disk.
 NAtoms=      3 NQM=        3 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    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
 AtZNuc=   8.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9722         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  0.9722         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              103.1622         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 Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.210595    1.543145    0.000000
      2          1           0       -0.239907    1.596886    0.000000
      3          1           0       -1.483959    2.476095    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.972175   0.000000
     3  H    0.972175   1.523376   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 RotChk:  IX=0 Diff= 1.02D-15
 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    0.120823
      2          1           0        0.000000    0.761688   -0.483292
      3          1           0        0.000000   -0.761688   -0.483292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    773.5847771    432.1632983    277.2676611
 Leave Link  202 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/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 cartesian basis functions of A1  symmetry.
 There are     1 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     3 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2  symmetry.
 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.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0565416227 Hartrees.
 IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0000472642 Hartrees.
 Nuclear repulsion after empirical dispersion term =        9.0564943585 Hartrees.
 Leave Link  301 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.2
 (Enter /mnt/data/applications/G09/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 EigKep=  4.26D-02  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     5
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    19    19    19    19    19 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.6
 (Enter /mnt/data/applications/G09/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l401.exe)
 Initial guess from the checkpoint file:  "H2O.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.
 JPrj=2 DoOrth=T DoCkMO=T.
 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 Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.4
 (Enter /mnt/data/applications/G09/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep J ints in memory in symmetry-blocked form, NReq=898557.
 IVT=       20213 IEndB=       20213 NGot=   524288000 MDV=   524261418
 LenX=   524261418 LenY=   524260536
 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.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -76.3681281355573    
 DIIS: error= 6.56D-11 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3681281355573     IErMin= 1 ErrMin= 6.56D-11
 ErrMax= 6.56D-11  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-20 BMatP= 6.88D-20
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.275 Goal=   None    Shift=    0.000
 Skip diagonalization as Alpha Fock matrix is already diagonal.
 RMSDP=0.00D+00 MaxDP=0.00D+00              OVMax= 0.00D+00

 SCF Done:  E(RB97D) =  -76.3681281356     A.U. after    1 cycles
            NFock=  1  Conv=0.00D+00     -V/T= 2.0070
 KE= 7.583412054400D+01 PE=-1.987393300127D+02 EE= 3.748058697456D+01
 Leave Link  502 at Thu Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 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 Mar 17 13:22:30 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1101.exe)
 Using compressed storage, NAtomX=     3.
 Will process      4 centers per pass.
 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient.
 Leave Link 1101 at Thu Mar 17 13:22:31 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Mar 17 13:22:31 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     3.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     524287872.
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3507 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3507 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3507 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Mar 17 13:22:31 2016, MaxMem=   524288000 cpu:         0.7
 (Enter /mnt/data/applications/G09/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=     524287947 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep J ints in memory in symmetry-blocked form, NReq=877757.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=    190 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 7.78D-16 1.11D-08 XBig12= 4.55D+00 1.54D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 7.78D-16 1.11D-08 XBig12= 6.02D-01 3.70D-01.
      9 vectors produced by pass  2 Test12= 7.78D-16 1.11D-08 XBig12= 1.57D-03 1.70D-02.
      9 vectors produced by pass  3 Test12= 7.78D-16 1.11D-08 XBig12= 6.72D-07 4.75D-04.
      4 vectors produced by pass  4 Test12= 7.78D-16 1.11D-08 XBig12= 1.76D-11 1.99D-06.
      1 vectors produced by pass  5 Test12= 7.78D-16 1.11D-08 XBig12= 6.48D-16 1.35D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 5.18D-17
 Solved reduced A of dimension    41 with     9 vectors.
 FullF1:  Do perturbations    1 to     9.
 Isotropic polarizability for W=    0.000000        5.29 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Mar 17 13:22:31 2016, MaxMem=   524288000 cpu:         0.9
 (Enter /mnt/data/applications/G09/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 --  -18.76047  -0.91141  -0.46244  -0.31695  -0.23187
 Alpha virt. eigenvalues --    0.04352   0.12420   0.72264   0.79967   0.84199
 Alpha virt. eigenvalues --    0.85228   1.01181   1.14557   1.65435   1.67354
 Alpha virt. eigenvalues --    1.70629   2.19755   2.48551   3.46088
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.286239   0.238230   0.238230
     2  H    0.238230   0.402971  -0.022551
     3  H    0.238230  -0.022551   0.402971
 Mulliken charges:
               1
     1  O   -0.762700
     2  H    0.381350
     3  H    0.381350
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 APT charges:
               1
     1  O   -0.469474
     2  H    0.234737
     3  H    0.234737
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  O    0.000000
 Electronic spatial extent (au):  <R**2>=             19.1874
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.0726  Tot=              2.0726
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.1848   YY=             -4.2905   ZZ=             -5.9544
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3749   YY=              1.5194   ZZ=             -0.1445
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.1980  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3185  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.1988  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1940 YYYY=             -6.0525 ZZZZ=             -6.2800 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.1084 XXZZ=             -1.9631 YYZZ=             -1.7352
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.056494358541D+00 E-N=-1.987393300127D+02  KE= 7.583412054400D+01
 Symmetry A1   KE= 6.766515071166D+01
 Symmetry A2   KE= 6.296587883870D-35
 Symmetry B1   KE= 4.598634707312D+00
 Symmetry B2   KE= 3.570335125029D+00
  Exact polarizability:   2.879   0.000   7.432   0.000   0.000   5.560
 Approx polarizability:   3.377   0.000  10.402   0.000   0.000   7.922
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Mar 17 13:22:31 2016, MaxMem=   524288000 cpu:         0.5
 (Enter /mnt/data/applications/G09/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian.
 Leave Link  701 at Thu Mar 17 13:22:32 2016, MaxMem=   524288000 cpu:         0.8
 (Enter /mnt/data/applications/G09/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Mar 17 13:22:32 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100527 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100527 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Thu Mar 17 13:22:32 2016, MaxMem=   524288000 cpu:         1.7
 (Enter /mnt/data/applications/G09/g09/l716.exe)
 Dipole        =-6.46805526D-17-1.80411242D-16-8.15427670D-01
 Polarizability= 2.87909114D+00 3.47857982D-12 7.43232072D+00
                -9.56221278D-11-1.71129167D-09 5.55970895D+00
 Full mass-weighted force constant matrix:
 Low frequencies ---  -74.4583  -73.7107  -50.8031   -0.0020   -0.0011   -0.0008
 Low frequencies --- 1694.8284 3644.5363 3778.6968
 Diagonal vibrational polarizability:
        0.0000000       0.0279967       0.6504076
 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 --   1694.8284              3644.5363              3778.6962
 Red. masses --      1.0824                 1.0455                 1.0805
 Frc consts  --      1.8318                 8.1816                 9.0901
 IR Inten    --     69.3287                 0.4364                14.8545
  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  -0.55   0.44
     3   1     0.00   0.43  -0.56     0.00  -0.58  -0.40     0.00  -0.55  -0.44

 -------------------
 - 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 --     2.33296   4.17606   6.50902
           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)     37.12617    20.74054    13.30673
 Rotational constants (GHZ):         773.58478   432.16330   277.26766
 Zero-point vibrational energy      54538.1 (Joules/Mol)
                                   13.03492 (Kcal/Mol)
 Vibrational temperatures:   2438.48  5243.67  5436.69
          (Kelvin)
 
 Zero-point correction=                           0.020772 (Hartree/Particle)
 Thermal correction to Energy=                    0.023607
 Thermal correction to Enthalpy=                  0.024551
 Thermal correction to Gibbs Free Energy=         0.003093
 Sum of electronic and zero-point Energies=            -76.347356
 Sum of electronic and thermal Energies=               -76.344521
 Sum of electronic and thermal Enthalpies=             -76.343577
 Sum of electronic and thermal Free Energies=          -76.365035
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   14.814              5.999             45.162
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             34.608
 Rotational               0.889              2.981             10.549
 Vibrational             13.036              0.037              0.005
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.377682D-01         -1.422874         -3.276288
 Total V=0       0.135450D+09          8.131779         18.724114
 Vib (Bot)       0.278913D-09         -9.554531        -22.000121
 Vib (V=0)       0.100028D+01          0.000122          0.000281
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.300432D+07          6.477746         14.915562
 Rotational      0.450725D+02          1.653911          3.808272
 
                                                               opt freq
                                                             IR Spectrum
 
     3    3                                                                 1                                                        
     7    6                                                                 6                                                        
     7    4                                                                 9                                                        
     9    5                                                                 5                                                        
 
     X    X                                                                 X                                                        
     X                                                                      X                                                        
     X                                                                      X                                                        
     X                                                                      X                                                        
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                                                                            X                                                        
                                                                            X                                                        
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                                                                            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          -0.000126741   -0.000179334    0.000000000
      2        1           0.000140729    0.000034995    0.000000000
      3        1          -0.000013988    0.000144339    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000179334 RMS     0.000100157
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.558922D+00
      2 -0.864213D-01  0.497715D+00
      3  0.000000D+00  0.000000D+00 -0.375567D-03
      4 -0.479241D+00  0.675216D-02  0.000000D+00  0.495540D+00
      5 -0.618227D-01 -0.490774D-01  0.000000D+00  0.792307D-02  0.514860D-01
      6  0.000000D+00  0.000000D+00  0.187783D-03  0.000000D+00  0.000000D+00
      7 -0.796808D-01  0.796691D-01  0.000000D+00 -0.162987D-01  0.538996D-01
      8  0.148244D+00 -0.448638D+00  0.000000D+00 -0.146752D-01 -0.240857D-02
      9  0.000000D+00  0.000000D+00  0.187783D-03  0.000000D+00  0.000000D+00
                6             7             8             9 
      6 -0.197503D-03
      7  0.000000D+00  0.959794D-01
      8  0.000000D+00 -0.133569D+00  0.451046D+00
      9  0.971976D-05  0.000000D+00  0.000000D+00 -0.197503D-03
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3 
      1  0.494940D+00
      2 -0.103334D-01  0.494940D+00
      3  0.308319D-01  0.308319D-01  0.175688D+00
 Leave Link  716 at Thu Mar 17 13:22:32 2016, MaxMem=   524288000 cpu:         0.1
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000142448 RMS     0.000119824
 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           0.49494
           R2          -0.01033   0.49494
           A1           0.03083   0.03083   0.17569
 ITU=  0
     Eigenvalues ---    0.16965   0.49064   0.50527
 Angle between quadratic step and forces=  27.35 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00022869 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.63D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 1.83D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83714   0.00014   0.00000   0.00032   0.00032   1.83746
    R2        1.83714   0.00014   0.00000   0.00032   0.00032   1.83746
    A1        1.80052  -0.00005   0.00000  -0.00040  -0.00040   1.80012
         Item               Value     Threshold  Converged?
 Maximum Force            0.000142     0.000450     YES
 RMS     Force            0.000120     0.000300     YES
 Maximum Displacement     0.000263     0.001800     YES
 RMS     Displacement     0.000229     0.001200     YES
 Predicted change in Energy=-5.534331D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9722         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  0.9722         -DE/DX =    0.0001              !
 ! A1    A(2,1,3)              103.1622         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Mar 17 13:22:32 2016, MaxMem=   524288000 cpu:         0.0
 (Enter /mnt/data/applications/G09/g09/l9999.exe)
 1\1\GINC-KIMIK2014\Freq\RB97D\6-31G(d)\H2O1\IFUNES\17-Mar-2016\0\\#P G
 eom=AllCheck Guess=TCheck SCRF=Check GenChk RB97D/6-31G(d) Freq\\opt f
 req\\0,1\O,-1.2105954155,1.5431453078,0.\H,-0.2399071897,1.5968863581,
 0.\H,-1.4839592641,2.4760954342,0.\\Version=EM64L-G09RevD.01\State=1-A
 1\HF=-76.3681281\RMSD=0.000e+00\RMSF=1.002e-04\ZeroPoint=0.0207725\The
 rmal=0.0236072\Dipole=0.4706202,0.6659121,0.\DipoleDeriv=-0.3607869,0.
 0389085,0.,0.0389085,-0.3332305,0.,0.,0.,-0.7144048,0.0729334,-0.04224
 32,0.,-0.0727725,0.2740752,0.,0.,0.,0.3572024,0.2878535,0.0033347,0.,0
 .0338639,0.0591552,0.,0.,0.,0.3572024\Polar=6.8085602,-0.8826008,6.183
 4695,0.,0.,2.8790911\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.55892205,-0.0
 8642125,0.49771531,0.,0.,-0.00037557,-0.47924125,0.00675216,0.,0.49553
 990,-0.06182269,-0.04907743,0.,0.00792307,0.05148599,0.,0.,0.00018778,
 0.,0.,-0.00019750,-0.07968080,0.07966910,0.,-0.01629865,0.05389961,0.,
 0.09597945,0.14824394,-0.44863788,0.,-0.01467523,-0.00240857,0.,-0.133
 56871,0.45104645,0.,0.,0.00018778,0.,0.,0.00000972,0.,0.,-0.00019750\\
 0.00012674,0.00017933,0.,-0.00014073,-0.00003500,0.,0.00001399,-0.0001
 4434,0.\\\@


 THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE
 HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.
 Job cpu time:       0 days  0 hours  0 minutes  9.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 17 13:22:32 2016.