 Entering Gaussian System, Link 0=g09
 Initial command:
 /Users/psaxe/Software/g09/l1.exe "/tmp/Gaussian/Gau-69500.inp" -scrdir="/tmp/Gaussian/"
 Entering Link 1 = /Users/psaxe/Software/g09/l1.exe PID=     69501.
  
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 Cite this work as:
 Gaussian 09, Revision E.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:  EM64M-G09RevE.01 30-Nov-2015
                28-Oct-2026 
 ******************************************
 %Chk=gaussian.chk
 %Mem=800MB
 %NProcShared=1
 Will use up to    1 processors via shared memory.
 ----------------------------------------------------------------------
 # B3LYP/6-31G* FORCE Integral(Grid=UltraFine) Pop=NBORead # Punch=(Coo
 rd,Derivatives)
 ----------------------------------------------------------------------
 1/10=7,30=1,38=1/1,3;
 2/12=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=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7;
 7/29=1/1,2,3,16;
 1/10=7,30=1/3;
 99/10=6/99;
 ---------------------
 Energy of water/water
 ---------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O                     0.        0.        0. 
 H                     0.757     0.586     0. 
 H                    -0.757     0.586     0. 
 

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

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.000000
      2          1           0        0.757000    0.586000    0.000000
      3          1           0       -0.757000    0.586000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.957311   0.000000
     3  H    0.957311   1.514000   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    0.117200
      2          1           0        0.000000    0.757000   -0.468800
      3          1           0       -0.000000   -0.757000   -0.468800
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    822.1522101    437.5324800    285.5621714
 Standard basis: 6-31G(d) (6D, 7F)
 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         9.1939131201 Hartrees.
 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.
 One-electron integrals computed using PRISM.
 NBasis=    19 RedAO= T EigKep=  4.15D-02  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     5
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 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.
 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=901029.
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -76.4087114098     A.U. after    9 cycles
            NFock=  9  Conv=0.75D-09     -V/T= 2.0073

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

            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 --  -19.13574  -1.00209  -0.52293  -0.37122  -0.29173
 Alpha virt. eigenvalues --    0.06586   0.15239   0.78089   0.86966   0.89092
 Alpha virt. eigenvalues --    0.89581   1.06934   1.19220   1.72910   1.74316
 Alpha virt. eigenvalues --    1.77907   2.29456   2.59816   3.55930
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.285662   0.246307   0.246307
     2  H    0.246307   0.388289  -0.023735
     3  H    0.246307  -0.023735   0.388289
 Mulliken charges:
               1
     1  O   -0.778276
     2  H    0.389138
     3  H    0.389138
 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>=             19.0297
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -2.0784  Tot=              2.0784
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.1811   YY=             -4.2639   ZZ=             -6.0067
   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3639   YY=              1.5533   ZZ=             -0.1895
   XY=              0.0000   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.2174  XYY=             -0.0000
  XXY=             -0.0000  XXZ=             -0.3299  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=             -1.1921  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1879 YYYY=             -5.9344 ZZZZ=             -6.2013 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=             -0.0000 ZZZX=             -0.0000
 ZZZY=             -0.0000 XXYY=             -2.0878 XXZZ=             -1.9442 YYZZ=             -1.7267
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.193913120142D+00 E-N=-1.989856411265D+02  KE= 7.585771834977D+01
 Symmetry A1   KE= 6.767727722734D+01
 Symmetry A2   KE= 5.029833900837D-35
 Symmetry B1   KE= 4.596772178971D+00
 Symmetry B2   KE= 3.583668943457D+00
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************

       /RESON  / : Allow strongly delocalized NBO set
       /BNDIDX / : Print bond indices based on the NAO density matrix

 Analyzing the SCF density

 Job title: Energy of water/water                                           

 Storage needed:      1243 in NPA,      1525 in NBO ( 104857537 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99992     -18.98440
     2    O    1  S      Val( 2S)     1.75673      -0.87612
     3    O    1  S      Ryd( 3S)     0.00271       1.19648
     4    O    1  S      Ryd( 4S)     0.00000       3.54525
     5    O    1  px     Val( 2p)     1.99646      -0.28852
     6    O    1  px     Ryd( 3p)     0.00097       0.89060
     7    O    1  py     Val( 2p)     1.45358      -0.25248
     8    O    1  py     Ryd( 3p)     0.00310       1.02900
     9    O    1  pz     Val( 2p)     1.70805      -0.28386
    10    O    1  pz     Ryd( 3p)     0.00048       0.92736
    11    O    1  dxy    Ryd( 3d)     0.00000       1.74316
    12    O    1  dxz    Ryd( 3d)     0.00257       1.77618
    13    O    1  dyz    Ryd( 3d)     0.00201       2.55262
    14    O    1  dx2y2  Ryd( 3d)     0.00071       2.14754
    15    O    1  dz2    Ryd( 3d)     0.00272       1.73549

    16    H    2  S      Val( 1S)     0.53331       0.15602
    17    H    2  S      Ryd( 2S)     0.00169       0.56319

    18    H    3  S      Val( 1S)     0.53331       0.15602
    19    H    3  S      Ryd( 2S)     0.00169       0.56319


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.93001      1.99992     6.91482    0.01527     8.93001
      H    2    0.46500      0.00000     0.53331    0.00169     0.53500
      H    3    0.46500      0.00000     0.53331    0.00169     0.53500
 =======================================================================
   * Total *   -0.00000      1.99992     7.98144    0.01864    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99992 ( 99.9958% of   2)
   Valence                    7.98144 ( 99.7680% of   8)
   Natural Minimal Basis      9.98136 ( 99.8136% of  10)
   Natural Rydberg Basis      0.01864 (  0.1864% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.76)2p( 5.16)3d( 0.01)
      H    2            1S( 0.53)
      H    3            1S( 0.53)


 Wiberg bond index matrix in the NAO basis:                                    

     Atom    1       2       3
     ---- ------  ------  ------
   1.  O  0.0000  0.7848  0.7848
   2.  H  0.7848  0.0000  0.0007
   3.  H  0.7848  0.0007  0.0000


 Wiberg bond index, Totals by atom:                                            

     Atom    1
     ---- ------
   1.  O  1.5697
   2.  H  0.7856
   3.  H  0.7856


 Atom-atom overlap-weighted NAO bond order:                                    

     Atom    1       2       3
     ---- ------  ------  ------
   1.  O  0.0000  0.5635  0.5635
   2.  H  0.5635  0.0000 -0.0132
   3.  H  0.5635 -0.0132  0.0000


 Atom-atom overlap-weighted NAO bond order, Totals by atom:                    

     Atom    1
     ---- ------
   1.  O  1.1270
   2.  H  0.5503
   3.  H  0.5503


 MO bond order:                                                                

     Atom    1       2       3
     ---- ------  ------  ------
   1.  O  0.0000  0.5300 -0.6584
   2.  H  0.5300  0.0000 -0.0431
   3.  H -0.6584 -0.0431  0.0000


 MO atomic valencies:                                                          

     Atom    1
     ---- ------
   1.  O -0.1284
   2.  H  0.4868
   3.  H -0.7015


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.99655   0.00345      1   2   0   2     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99992 ( 99.996% of   2)
   Valence Lewis             7.99663 ( 99.958% of   8)
  ==================       ============================
   Total Lewis               9.99655 ( 99.966% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00007 (  0.001% of  10)
   Rydberg non-Lewis         0.00338 (  0.034% of  10)
  ==================       ============================
   Total non-Lewis           0.00345 (  0.034% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99933) BD ( 1) O   1 - H   2  
                ( 73.33%)   0.8563* O   1 s( 22.94%)p 3.35( 76.93%)d 0.01(  0.13%)
                                            0.0000  0.4784  0.0238  0.0000  0.0000
                                            0.0000  0.7059 -0.0326 -0.5196 -0.0015
                                            0.0000  0.0000 -0.0262 -0.0142  0.0207
                ( 26.67%)   0.5165* H   2 s(100.00%)
                                            1.0000 -0.0005
     2. (1.99933) BD ( 1) O   1 - H   3  
                ( 73.33%)   0.8563* O   1 s( 22.94%)p 3.35( 76.93%)d 0.01(  0.13%)
                                           -0.0000 -0.4784 -0.0238  0.0000  0.0000
                                            0.0000  0.7059 -0.0326  0.5196  0.0015
                                            0.0000  0.0000 -0.0262  0.0142 -0.0207
                ( 26.67%)   0.5165* H   3 s(100.00%)
                                           -1.0000  0.0005
     3. (1.99992) CR ( 1) O   1           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000 -0.0000 -0.0000
                                            0.0000  0.0000 -0.0000  0.0000  0.0000
     4. (2.00000) LP ( 1) O   1           s(  0.00%)p 1.00( 99.87%)d 0.00(  0.13%)
                                            0.0000  0.0000  0.0000  0.0000  0.9991
                                            0.0221  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0358  0.0000  0.0000  0.0000
     5. (1.99798) LP ( 2) O   1           s( 54.23%)p 0.84( 45.69%)d 0.00(  0.08%)
                                            0.0001  0.7361 -0.0228  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.6757  0.0154
                                            0.0000  0.0000  0.0000 -0.0075 -0.0270
     6. (0.00000) RY*( 1) O   1           s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) O   1           s(100.00%)
     8. (0.00000) RY*( 3) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00000) RY*( 5) O   1           s(  0.01%)p 1.00( 99.99%)d 0.00(  0.00%)
    11. (0.00000) RY*( 6) O   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    12. (0.00000) RY*( 7) O   1           s(  0.00%)p 1.00(  0.13%)d99.99( 99.87%)
    13. (0.00000) RY*( 8) O   1           s(  0.00%)p 1.00(  0.14%)d99.99( 99.86%)
    14. (0.00001) RY*( 9) O   1           s(  0.04%)p 0.26(  0.01%)d99.99( 99.95%)
    15. (0.00000) RY*(10) O   1           s(  0.00%)p 1.00(  0.16%)d99.99( 99.84%)
    16. (0.00169) RY*( 1) H   2           s(100.00%)
                                            0.0005  1.0000
    17. (0.00169) RY*( 1) H   3           s(100.00%)
                                            0.0005  1.0000
    18. (0.00004) BD*( 1) O   1 - H   2  
                ( 26.67%)   0.5165* O   1 s( 22.94%)p 3.35( 76.93%)d 0.01(  0.13%)
                ( 73.33%)  -0.8563* H   2 s(100.00%)
    19. (0.00004) BD*( 1) O   1 - H   3  
                ( 26.67%)   0.5165* O   1 s( 22.94%)p 3.35( 76.93%)d 0.01(  0.13%)
                ( 73.33%)  -0.8563* H   3 s(100.00%)


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     4. LP (   1) O   1             --     --     90.0    0.0   --       --     --    --
     5. LP (   2) O   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        / 17. RY*(   1) H   3                    0.53    1.28    0.023
   2. BD (   1) O   1 - H   3        / 16. RY*(   1) H   2                    0.53    1.28    0.023
   5. LP (   2) O   1                / 16. RY*(   1) H   2                    0.76    1.17    0.027
   5. LP (   2) O   1                / 17. RY*(   1) H   3                    0.76    1.17    0.027


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2O)
     1. BD (   1) O   1 - H   2          1.99933    -0.71968  17(v)
     2. BD (   1) O   1 - H   3          1.99933    -0.71968  16(v)
     3. CR (   1) O   1                  1.99992   -18.98404   
     4. LP (   1) O   1                  2.00000    -0.29173   
     5. LP (   2) O   1                  1.99798    -0.60614  16(v),17(v)
     6. RY*(   1) O   1                  0.00000     1.19493   
     7. RY*(   2) O   1                  0.00000     3.54525   
     8. RY*(   3) O   1                  0.00000     0.89117   
     9. RY*(   4) O   1                  0.00000     1.02865   
    10. RY*(   5) O   1                  0.00000     0.92765   
    11. RY*(   6) O   1                  0.00000     1.74316   
    12. RY*(   7) O   1                  0.00000     1.77881   
    13. RY*(   8) O   1                  0.00000     2.54906   
    14. RY*(   9) O   1                  0.00001     2.14511   
    15. RY*(  10) O   1                  0.00000     1.73872   
    16. RY*(   1) H   2                  0.00169     0.56286   
    17. RY*(   1) H   3                  0.00169     0.56286   
    18. BD*(   1) O   1 - H   2          0.00004     0.47488   
    19. BD*(   1) O   1 - H   3          0.00004     0.47488   
       -------------------------------
              Total Lewis    9.99655  ( 99.9655%)
        Valence non-Lewis    0.00007  (  0.0007%)
        Rydberg non-Lewis    0.00338  (  0.0338%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000000   -0.014530275    0.000000000
      2        1           0.008196849    0.007265137   -0.000000000
      3        1          -0.008196849    0.007265137   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014530275 RMS     0.007079469

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.70103
           Y1          -0.00000   0.54237
           Z1           0.00000   0.00000   1.00000
           X2          -0.35051  -0.22401   0.00000   0.36883
           Y2          -0.27134  -0.27118   0.00000   0.24767   0.24061
           Z2           0.00000   0.00000  -0.00000   0.00000  -0.00000
           X3          -0.35051   0.22401   0.00000  -0.01832   0.02366
           Y3           0.27134  -0.27118  -0.00000  -0.02366   0.03057
           Z3           0.00000  -0.00000  -0.00000   0.00000  -0.00000
                          Z2        X3        Y3        Z3
           Z2           1.00000
           X3           0.00000   0.36883
           Y3           0.00000  -0.24767   0.24061
           Z3          -0.00000   0.00000   0.00000   1.00000
 ITU=  0
     Eigenvalues ---    0.14637   0.87301   1.00824
 Angle between quadratic step and forces=  24.14 degrees.
 ClnCor:  largest displacement from symmetrization is 8.67D-17 for atom     3.
 Linear search not attempted -- first point.
 ClnCor:  largest displacement from symmetrization is 6.07D-18 for atom     1.
 B after Tr=    -0.000000   -0.004498    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -0.00000  -0.00000   0.00000  -0.00000  -0.00000  -0.00000
    Y1        0.00000  -0.01453   0.00000  -0.00738  -0.01188  -0.01188
    Z1       -0.00000   0.00000   0.00000  -0.00000   0.00000   0.00000
    X2        1.43052   0.00820   0.00000   0.01086   0.01086   1.44139
    Y2        1.10738   0.00727   0.00000   0.01044   0.00594   1.11332
    Z2       -0.00000  -0.00000   0.00000  -0.00000  -0.00000  -0.00000
    X3       -1.43052  -0.00820   0.00000  -0.01086  -0.01086  -1.44139
    Y3        1.10738   0.00727   0.00000   0.01044   0.00594   1.11332
    Z3        0.00000  -0.00000   0.00000   0.00000  -0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.014530     0.000450     NO 
 RMS     Force            0.007079     0.000300     NO 
 Maximum Displacement     0.011878     0.001800     NO 
 RMS     Displacement     0.007053     0.001200     NO 
 Predicted change in Energy=-2.184876D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-PAULVT\Force\RB3LYP\6-31G(d)\H2O1\PSAXE\28-Oct-2026\0\\# B3LY
 P/6-31G* FORCE Integral(Grid=UltraFine) Pop=NBORead # Punch=(Coord,Der
 ivatives)\\Energy of water/water\\0,1\O,0.,0.,0.\H,0.757,0.586,0.\H,-0
 .757,0.586,0.\\Version=EM64M-G09RevE.01\State=1-A1\HF=-76.4087114\RMSD
 =7.493e-10\RMSF=7.079e-03\Dipole=0.,0.817694,0.\Quadrupole=1.1548718,-
 0.1408677,-1.0140041,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@


 WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT.
 Job cpu time:       0 days  0 hours  0 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Wed Oct 28 14:19:51 2026.
