 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-48891.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     48939.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 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
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 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                14-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 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=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 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;
 -----------
 Methyldioxy
 -----------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 O                    -1.0851   -0.2627    0. 
 C                     1.1713   -0.2073    0. 
 O                    -0.0754    0.4911    0. 
 H                     1.2372   -0.8332    0.89 
 H                     1.2372   -0.8332   -0.89 
 H                     1.9905    0.5117    0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  1.26           estimate D2E/DX2                !
 ! R2    R(2,3)                  1.429          estimate D2E/DX2                !
 ! R3    R(2,4)                  1.09           estimate D2E/DX2                !
 ! R4    R(2,5)                  1.09           estimate D2E/DX2                !
 ! R5    R(2,6)                  1.09           estimate D2E/DX2                !
 ! A1    A(3,2,4)              109.4737         estimate D2E/DX2                !
 ! A2    A(3,2,5)              109.4737         estimate D2E/DX2                !
 ! A3    A(3,2,6)              109.4695         estimate D2E/DX2                !
 ! A4    A(4,2,5)              109.4682         estimate D2E/DX2                !
 ! A5    A(4,2,6)              109.471          estimate D2E/DX2                !
 ! A6    A(5,2,6)              109.471          estimate D2E/DX2                !
 ! A7    A(1,3,2)              113.999          estimate D2E/DX2                !
 ! D1    D(4,2,3,1)            -59.9997         estimate D2E/DX2                !
 ! D2    D(5,2,3,1)             59.9997         estimate D2E/DX2                !
 ! D3    D(6,2,3,1)            180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     25 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.085100   -0.262700    0.000000
      2          6           0        1.171300   -0.207300    0.000000
      3          8           0       -0.075400    0.491100    0.000000
      4          1           0        1.237200   -0.833200    0.890000
      5          1           0        1.237200   -0.833200   -0.890000
      6          1           0        1.990500    0.511700    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.257080   0.000000
     3  O    1.260043   1.428994   0.000000
     4  H    2.551597   1.090043   2.066105   0.000000
     5  H    2.551597   1.090043   2.066105   1.780000   0.000000
     6  H    3.171594   1.089977   2.066003   1.779977   1.779977
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.190883    0.127695    0.000000
      2          6           0        0.975854   -0.504496    0.000000
      3          8           0        0.000000    0.539407    0.000000
      4          1           0        0.848639   -1.120864    0.890000
      5          1           0        0.848639   -1.120864   -0.890000
      6          1           0        1.974662   -0.068111    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          57.8439297          11.4696428          10.1878476
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.3372392075 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  6.74D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 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  (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
                 (A") (A') (A') (A") (A") (A') (A') (A') (A") (A')
                 (A") (A') (A") (A') (A') (A') (A') (A') (A')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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.
 EnCoef did     3 forward-backward iterations
 EnCoef did     1 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -189.817285825     A.U. after   16 cycles
            NFock= 16  Conv=0.36D-08     -V/T= 2.0091

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A") (A') (A') (A') (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.69967 -19.63701 -10.53291  -1.60779  -1.23023
 Alpha  occ. eigenvalues --   -0.99497  -0.86754  -0.86002  -0.84879  -0.69835
 Alpha  occ. eigenvalues --   -0.69159  -0.63135
 Alpha virt. eigenvalues --   -0.51797  -0.21051  -0.14319  -0.11585  -0.08096
 Alpha virt. eigenvalues --   -0.07216   0.21760   0.26453   0.27122   0.45664
 Alpha virt. eigenvalues --    0.48389   0.52919   0.54838   0.57026   0.59636
 Alpha virt. eigenvalues --    0.67184   0.67977   0.70427   0.76759   0.99940
 Alpha virt. eigenvalues --    1.08121   1.08218   1.14548   1.15607   1.45181
 Alpha virt. eigenvalues --    1.50645   1.61049   1.71762   1.82586   1.88073
 Alpha virt. eigenvalues --    1.99298   2.01348   2.21133   2.24808   2.47537
 Alpha virt. eigenvalues --    2.54891   3.05932   3.39913   3.92893
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  O    7.701001  -0.051150   0.140697  -0.002731  -0.002731   0.002716
     2  C   -0.051150   5.167161   0.157076   0.344989   0.344989   0.358489
     3  O    0.140697   0.157076   7.592660  -0.011330  -0.011330  -0.014175
     4  H   -0.002731   0.344989  -0.011330   0.371795  -0.012019  -0.016579
     5  H   -0.002731   0.344989  -0.011330  -0.012019   0.371795  -0.016579
     6  H    0.002716   0.358489  -0.014175  -0.016579  -0.016579   0.374925
 Mulliken charges:
               1
     1  O    0.212198
     2  C   -0.321554
     3  O    0.146404
     4  H    0.325875
     5  H    0.325875
     6  H    0.311202
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.212198
     2  C    0.641398
     3  O    0.146404
 Electronic spatial extent (au):  <R**2>=            136.4888
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.9546    Y=             -1.4048    Z=              0.0000  Tot=              2.4070
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.7678   YY=            -13.8368   ZZ=            -13.5481
   XY=             -1.9318   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.6164   YY=             -1.4526   ZZ=             -1.1638
   XY=             -1.9318   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              1.9234  YYY=             -0.7598  ZZZ=             -0.0000  XYY=              1.2353
  XXY=             -1.0576  XXZ=              0.0000  XZZ=             -0.8618  YZZ=             -1.2492
  YYZ=              0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -77.6002 YYYY=            -33.8883 ZZZZ=            -14.7480 XXXY=             12.0981
 XXXZ=              0.0000 YYYX=             10.0767 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -20.8081 XXZZ=            -17.6527 YYZZ=             -5.9837
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=              2.4422
 N-N= 7.633723920750D+01 E-N=-5.903435752274D+02  KE= 1.881020403196D+02
 Symmetry A'   KE= 1.810343927904D+02
 Symmetry A"   KE= 7.067647529261D+00
 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           0.033608529    0.034725286   -0.000000000
      2        6           0.033975147    0.000404429   -0.000000000
      3        8          -0.047877359   -0.031371038   -0.000000000
      4        1          -0.006354096   -0.006601637    0.006449320
      5        1          -0.006354096   -0.006601637   -0.006449320
      6        1          -0.006998126    0.009444598   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.047877359 RMS     0.019938113

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.047705092 RMS     0.015126360
 Search for a local minimum.
 Step number   1 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.79634
           R2           0.00000   0.41134
           R3           0.00000   0.00000   0.34808
           R4           0.00000   0.00000   0.00000   0.34808
           R5           0.00000   0.00000   0.00000   0.00000   0.34815
           A1           0.00000   0.00000   0.00000   0.00000   0.00000
           A2           0.00000   0.00000   0.00000   0.00000   0.00000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
           A5           0.00000   0.00000   0.00000   0.00000   0.00000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
                          A1        A2        A3        A4        A5
           A1           0.16000
           A2           0.00000   0.16000
           A3           0.00000   0.00000   0.16000
           A4           0.00000   0.00000   0.00000   0.16000
           A5           0.00000   0.00000   0.00000   0.00000   0.16000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           A7           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
                          A6        A7        D1        D2        D3
           A6           0.16000
           A7           0.00000   0.25000
           D1           0.00000   0.00000   0.01308
           D2           0.00000   0.00000   0.00000   0.01308
           D3           0.00000   0.00000   0.00000   0.00000   0.01308
 ITU=  0
     Eigenvalues ---    0.01308   0.10349   0.10349   0.16000   0.16000
     Eigenvalues ---    0.16000   0.25000   0.34808   0.34808   0.34815
     Eigenvalues ---    0.41134   0.79634
 RFO step:  Lambda=-7.87672647D-03 EMin= 1.30824721D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05047342 RMS(Int)=  0.00274977
 Iteration  2 RMS(Cart)=  0.00271006 RMS(Int)=  0.00073181
 Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00073180
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00073180
 ClnCor:  largest displacement from symmetrization is 7.52D-12 for atom     5.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.38114  -0.04771   0.00000  -0.05932  -0.05932   2.32182
    R2        2.70041   0.01409   0.00000   0.03361   0.03361   2.73401
    R3        2.05988   0.00867   0.00000   0.02436   0.02436   2.08425
    R4        2.05988   0.00867   0.00000   0.02436   0.02436   2.08425
    R5        2.05976   0.00097   0.00000   0.00273   0.00273   2.06248
    A1        1.91068  -0.00498   0.00000  -0.03135  -0.03242   1.87826
    A2        1.91068  -0.00498   0.00000  -0.03135  -0.03242   1.87826
    A3        1.91060  -0.01349   0.00000  -0.07694  -0.07807   1.83253
    A4        1.91058   0.00216   0.00000   0.00607   0.00490   1.91549
    A5        1.91063   0.01064   0.00000   0.06679   0.06554   1.97617
    A6        1.91063   0.01064   0.00000   0.06679   0.06554   1.97617
    A7        1.98966   0.01838   0.00000   0.07129   0.07129   2.06095
    D1       -1.04719   0.00172   0.00000   0.01548   0.01556  -1.03163
    D2        1.04719  -0.00172   0.00000  -0.01548  -0.01556   1.03163
    D3        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.047705     0.000450     NO 
 RMS     Force            0.015126     0.000300     NO 
 Maximum Displacement     0.104154     0.001800     NO 
 RMS     Displacement     0.050304     0.001200     NO 
 Predicted change in Energy=-4.049188D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.093402   -0.216558    0.000000
      2          6           0        1.203613   -0.226234    0.000000
      3          8           0       -0.069045    0.461882    0.000000
      4          1           0        1.240538   -0.859753    0.902085
      5          1           0        1.240538   -0.859753   -0.902085
      6          1           0        1.953458    0.566816    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.297036   0.000000
     3  O    1.228653   1.446777   0.000000
     4  H    2.583551   1.102936   2.067724   0.000000
     5  H    2.583551   1.102936   2.067724   1.804171   0.000000
     6  H    3.145955   1.091419   2.025224   1.832242   1.832242
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.187541    0.195430    0.000000
      2          6           0        0.985722   -0.548413    0.000000
      3          8           0       -0.000000    0.510603    0.000000
      4          1           0        0.818084   -1.160464    0.902085
      5          1           0        0.818084   -1.160464   -0.902085
      6          1           0        1.949827   -0.036850    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          61.6158677          11.1816572          10.0836342
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.5246882108 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  6.22D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48939.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999865   -0.000000    0.000000    0.016406 Ang=   1.88 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A") (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A") (A') (A') (A') (A') (A') (A')
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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) =  -189.822291419     A.U. after   12 cycles
            NFock= 12  Conv=0.54D-08     -V/T= 2.0090
 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           0.015895472    0.009734052   -0.000000000
      2        6           0.017843175   -0.006861647   -0.000000000
      3        8          -0.027295371   -0.002889463   -0.000000000
      4        1          -0.001893707   -0.000234108   -0.000836562
      5        1          -0.001893707   -0.000234108    0.000836562
      6        1          -0.002655863    0.000485274   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027295371 RMS     0.009074494

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.018627402 RMS     0.006081390
 Search for a local minimum.
 Step number   2 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.01D-03 DEPred=-4.05D-03 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 5.0454D-01 5.0398D-01
 Trust test= 1.24D+00 RLast= 1.68D-01 DXMaxT set to 5.04D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.65019
           R2           0.08134   0.38647
           R3           0.00589  -0.01404   0.35352
           R4           0.00589  -0.01404   0.00544   0.35352
           R5          -0.00637  -0.00138   0.00285   0.00285   0.34906
           A1          -0.01604   0.00893   0.00064   0.00064  -0.00070
           A2          -0.01604   0.00893   0.00064   0.00064  -0.00070
           A3          -0.02145   0.02103  -0.00393  -0.00393  -0.00313
           A4          -0.00466  -0.00116   0.00216   0.00216   0.00070
           A5           0.02415  -0.01783   0.00134   0.00134   0.00211
           A6           0.02415  -0.01783   0.00134   0.00134   0.00211
           A7           0.01034  -0.02945   0.01209   0.01209   0.00617
           D1          -0.00341  -0.00024   0.00127   0.00127   0.00037
           D2           0.00341   0.00024  -0.00127  -0.00127  -0.00037
           D3           0.00000  -0.00000  -0.00000  -0.00000  -0.00000
                          A1        A2        A3        A4        A5
           A1           0.15824
           A2          -0.00176   0.15824
           A3          -0.00235  -0.00235   0.16091
           A4          -0.00051  -0.00051  -0.00235   0.16054
           A5           0.00265   0.00265   0.00159   0.00158   0.15696
           A6           0.00265   0.00265   0.00159   0.00158  -0.00304
           A7           0.00113   0.00113  -0.00905   0.00468   0.00339
           D1          -0.00038  -0.00038  -0.00145   0.00028   0.00102
           D2           0.00038   0.00038   0.00145  -0.00028  -0.00102
           D3           0.00000   0.00000   0.00000  -0.00000  -0.00000
                          A6        A7        D1        D2        D3
           A6           0.15696
           A7           0.00339   0.27679
           D1           0.00102   0.00273   0.01323
           D2          -0.00102  -0.00273  -0.00014   0.01323
           D3          -0.00000  -0.00000  -0.00000   0.00000   0.01308
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01308   0.10484   0.10879   0.14349   0.16000
     Eigenvalues ---    0.16053   0.26560   0.34203   0.34808   0.35005
     Eigenvalues ---    0.39989   0.67550
 RFO step:  Lambda=-9.14975404D-04 EMin= 1.30824721D-02
 Quartic linear search produced a step of  0.33854.
 Iteration  1 RMS(Cart)=  0.01509295 RMS(Int)=  0.00052925
 Iteration  2 RMS(Cart)=  0.00024718 RMS(Int)=  0.00044851
 Iteration  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00044851
 ClnCor:  largest displacement from symmetrization is 1.13D-11 for atom     5.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.32182  -0.01863  -0.02008  -0.01781  -0.03789   2.28393
    R2        2.73401   0.01328   0.01138   0.03526   0.04664   2.78065
    R3        2.08425  -0.00061   0.00825  -0.00812   0.00013   2.08438
    R4        2.08425  -0.00061   0.00825  -0.00812   0.00013   2.08438
    R5        2.06248  -0.00147   0.00092  -0.00629  -0.00537   2.05712
    A1        1.87826  -0.00178  -0.01097  -0.00722  -0.01884   1.85942
    A2        1.87826  -0.00178  -0.01097  -0.00722  -0.01884   1.85942
    A3        1.83253  -0.00236  -0.02643   0.00270  -0.02437   1.80816
    A4        1.91549   0.00026   0.00166  -0.00288  -0.00203   1.91345
    A5        1.97617   0.00253   0.02219   0.00664   0.02808   2.00426
    A6        1.97617   0.00253   0.02219   0.00664   0.02808   2.00426
    A7        2.06095  -0.00154   0.02413  -0.02554  -0.00141   2.05954
    D1       -1.03163   0.00079   0.00527   0.00553   0.01074  -1.02089
    D2        1.03163  -0.00079  -0.00527  -0.00553  -0.01074   1.02089
    D3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.018627     0.000450     NO 
 RMS     Force            0.006081     0.000300     NO 
 Maximum Displacement     0.030062     0.001800     NO 
 RMS     Displacement     0.015092     0.001200     NO 
 Predicted change in Energy=-8.297267D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.081656   -0.210149    0.000000
      2          6           0        1.219522   -0.231854    0.000000
      3          8           0       -0.077685    0.462728    0.000000
      4          1           0        1.235451   -0.867203    0.901497
      5          1           0        1.235451   -0.867203   -0.901497
      6          1           0        1.944617    0.580082    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.301280   0.000000
     3  O    1.208603   1.471458   0.000000
     4  H    2.571653   1.103005   2.075028   0.000000
     5  H    2.571653   1.103005   2.075028   1.802994   0.000000
     6  H    3.127746   1.088579   2.025704   1.846686   1.846686
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.173531    0.225701    0.000000
      2          6           0        0.981531   -0.581515    0.000000
      3          8           0        0.000000    0.514745    0.000000
      4          1           0        0.779261   -1.184018    0.901497
      5          1           0        0.779261   -1.184018   -0.901497
      6          1           0        1.940542   -0.066440    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          61.4861321          11.1744304          10.0734213
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.6780783604 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  5.91D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48939.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999927   -0.000000    0.000000    0.012110 Ang=   1.39 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A') (A') (A')
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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) =  -189.823218494     A.U. after   12 cycles
            NFock= 12  Conv=0.57D-08     -V/T= 2.0088
 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          -0.004140801   -0.002792607    0.000000000
      2        6           0.008439181   -0.006480857    0.000000000
      3        8          -0.004350031    0.006624012   -0.000000000
      4        1          -0.000191711    0.001599972   -0.000948442
      5        1          -0.000191711    0.001599972    0.000948442
      6        1           0.000435073   -0.000550492    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008439181 RMS     0.003403031

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009293890 RMS     0.002834503
 Search for a local minimum.
 Step number   3 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -9.27D-04 DEPred=-8.30D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 8.22D-02 DXNew= 8.4760D-01 2.4661D-01
 Trust test= 1.12D+00 RLast= 8.22D-02 DXMaxT set to 5.04D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.84407
           R2           0.18340   0.31168
           R3          -0.02857  -0.01492   0.35721
           R4          -0.02857  -0.01492   0.00913   0.35721
           R5          -0.00358   0.00419   0.00174   0.00174   0.34894
           A1          -0.01781   0.02020  -0.00064  -0.00064  -0.00110
           A2          -0.01781   0.02020  -0.00064  -0.00064  -0.00110
           A3           0.02177   0.03617  -0.01049  -0.01049  -0.00221
           A4           0.00481  -0.00298   0.00135   0.00135   0.00103
           A5           0.00021  -0.03460   0.00608   0.00608   0.00186
           A6           0.00021  -0.03460   0.00608   0.00608   0.00186
           A7           0.00041  -0.03432   0.01345   0.01345   0.00582
           D1          -0.01625  -0.00189   0.00287   0.00287   0.00002
           D2           0.01625   0.00189  -0.00287  -0.00287  -0.00002
           D3          -0.00000   0.00000   0.00000   0.00000  -0.00000
                          A1        A2        A3        A4        A5
           A1           0.15709
           A2          -0.00291   0.15709
           A3          -0.00206  -0.00206   0.17000
           A4           0.00006   0.00006  -0.00061   0.16062
           A5           0.00329   0.00329  -0.00393   0.00016   0.15973
           A6           0.00329   0.00329  -0.00393   0.00016  -0.00027
           A7           0.00129   0.00129  -0.01093   0.00408   0.00441
           D1          -0.00074  -0.00074  -0.00402  -0.00007   0.00278
           D2           0.00074   0.00074   0.00402   0.00007  -0.00278
           D3          -0.00000  -0.00000  -0.00000  -0.00000   0.00000
                          A6        A7        D1        D2        D3
           A6           0.15973
           A7           0.00441   0.27628
           D1           0.00278   0.00339   0.01387
           D2          -0.00278  -0.00339  -0.00079   0.01387
           D3           0.00000  -0.00000   0.00000  -0.00000   0.01308
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01308   0.10680   0.11055   0.12916   0.16000
     Eigenvalues ---    0.16552   0.24655   0.30643   0.34808   0.34902
     Eigenvalues ---    0.37280   0.90734
 RFO step:  Lambda=-2.93258262D-04 EMin= 1.30824721D-02
 Quartic linear search produced a step of  0.15061.
 Iteration  1 RMS(Cart)=  0.00819353 RMS(Int)=  0.00005664
 Iteration  2 RMS(Cart)=  0.00003095 RMS(Int)=  0.00004787
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004787
 ClnCor:  largest displacement from symmetrization is 5.18D-13 for atom     5.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28393   0.00499  -0.00571   0.00380  -0.00191   2.28202
    R2        2.78065   0.00929   0.00702   0.02622   0.03324   2.81390
    R3        2.08438  -0.00170   0.00002  -0.00385  -0.00383   2.08055
    R4        2.08438  -0.00170   0.00002  -0.00385  -0.00383   2.08055
    R5        2.05712  -0.00012  -0.00081  -0.00010  -0.00091   2.05621
    A1        1.85942  -0.00072  -0.00284  -0.00647  -0.00938   1.85004
    A2        1.85942  -0.00072  -0.00284  -0.00647  -0.00938   1.85004
    A3        1.80816   0.00112  -0.00367   0.00290  -0.00083   1.80733
    A4        1.91345   0.00090  -0.00031   0.00729   0.00688   1.92034
    A5        2.00426  -0.00034   0.00423   0.00045   0.00462   2.00887
    A6        2.00426  -0.00034   0.00423   0.00045   0.00462   2.00887
    A7        2.05954  -0.00003  -0.00021   0.00441   0.00420   2.06373
    D1       -1.02089  -0.00017   0.00162  -0.00106   0.00052  -1.02037
    D2        1.02089   0.00017  -0.00162   0.00106  -0.00052   1.02037
    D3        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.009294     0.000450     NO 
 RMS     Force            0.002835     0.000300     NO 
 Maximum Displacement     0.017135     0.001800     NO 
 RMS     Displacement     0.008196     0.001200     NO 
 Predicted change in Energy=-1.654999D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.090181   -0.208612    0.000000
      2          6           0        1.228589   -0.235096    0.000000
      3          8           0       -0.086635    0.463085    0.000000
      4          1           0        1.237074   -0.866321    0.902020
      5          1           0        1.237074   -0.866321   -0.902020
      6          1           0        1.949780    0.579667    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.318921   0.000000
     3  O    1.207593   1.489050   0.000000
     4  H    2.581150   1.100980   2.081626   0.000000
     5  H    2.581150   1.100980   2.081626   1.804040   0.000000
     6  H    3.140501   1.088097   2.039749   1.847288   1.847288
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.175647    0.241301    0.000000
      2          6           0        0.985731   -0.598841    0.000000
      3          8           0       -0.000000    0.517226    0.000000
      4          1           0        0.771716   -1.192739    0.902020
      5          1           0        0.771716   -1.192739   -0.902020
      6          1           0        1.947361   -0.089702    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          61.4709596          11.0211635           9.9490477
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.3801999698 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  5.93D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48939.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999986   -0.000000   -0.000000    0.005223 Ang=   0.60 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A') (A') (A')
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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.
 SCF Done:  E(RB3LYP) =  -189.823447583     A.U. after    9 cycles
            NFock=  9  Conv=0.69D-08     -V/T= 2.0088
 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          -0.002472318   -0.003138680    0.000000000
      2        6           0.002973960   -0.005280101    0.000000000
      3        8          -0.000706478    0.006010204    0.000000000
      4        1           0.000063529    0.001182865   -0.000281617
      5        1           0.000063529    0.001182865    0.000281617
      6        1           0.000077777    0.000042846    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006010204 RMS     0.002264241

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004154075 RMS     0.001691478
 Search for a local minimum.
 Step number   4 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -2.29D-04 DEPred=-1.65D-04 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 3.77D-02 DXNew= 8.4760D-01 1.1320D-01
 Trust test= 1.38D+00 RLast= 3.77D-02 DXMaxT set to 5.04D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.83120
           R2           0.07684   0.18645
           R3          -0.00769   0.01231   0.35103
           R4          -0.00769   0.01231   0.00295   0.35103
           R5           0.00315   0.00256   0.00152   0.00152   0.34948
           A1          -0.00943   0.02713  -0.00221  -0.00221  -0.00069
           A2          -0.00943   0.02713  -0.00221  -0.00221  -0.00069
           A3           0.00227   0.03872  -0.00750  -0.00750  -0.00259
           A4           0.00358  -0.03220   0.00513   0.00513   0.00195
           A5           0.00338  -0.02349   0.00370   0.00370   0.00117
           A6           0.00338  -0.02349   0.00370   0.00370   0.00117
           A7          -0.00978   0.03780   0.00522   0.00522   0.00199
           D1          -0.01866   0.00528   0.00144   0.00144  -0.00085
           D2           0.01866  -0.00528  -0.00144  -0.00144   0.00085
           D3          -0.00000  -0.00000   0.00000   0.00000  -0.00000
                          A1        A2        A3        A4        A5
           A1           0.15680
           A2          -0.00320   0.15680
           A3          -0.00364  -0.00364   0.16868
           A4           0.00293   0.00293  -0.00226   0.15845
           A5           0.00247   0.00247  -0.00069  -0.00028   0.15918
           A6           0.00247   0.00247  -0.00069  -0.00028  -0.00082
           A7          -0.00671  -0.00671   0.00502  -0.00012   0.00712
           D1          -0.00138  -0.00138  -0.00152  -0.00113   0.00275
           D2           0.00138   0.00138   0.00152   0.00113  -0.00275
           D3           0.00000   0.00000  -0.00000  -0.00000  -0.00000
                          A6        A7        D1        D2        D3
           A6           0.15918
           A7           0.00712   0.32255
           D1           0.00275   0.00720   0.01444
           D2          -0.00275  -0.00720  -0.00135   0.01444
           D3          -0.00000  -0.00000  -0.00000   0.00000   0.01308
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01308   0.08370   0.11096   0.11620   0.16000
     Eigenvalues ---    0.16482   0.23211   0.32979   0.34808   0.34873
     Eigenvalues ---    0.36109   0.84078
 RFO step:  Lambda=-1.23353946D-04 EMin= 1.30824721D-02
 Quartic linear search produced a step of  0.78008.
 Iteration  1 RMS(Cart)=  0.00776984 RMS(Int)=  0.00009621
 Iteration  2 RMS(Cart)=  0.00007933 RMS(Int)=  0.00006187
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00006187
 ClnCor:  largest displacement from symmetrization is 3.66D-12 for atom     5.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28202   0.00380  -0.00149   0.00189   0.00040   2.28242
    R2        2.81390   0.00415   0.02593   0.01071   0.03665   2.85054
    R3        2.08055  -0.00091  -0.00298  -0.00142  -0.00440   2.07615
    R4        2.08055  -0.00091  -0.00298  -0.00142  -0.00440   2.07615
    R5        2.05621   0.00008  -0.00071   0.00050  -0.00021   2.05599
    A1        1.85004  -0.00023  -0.00732  -0.00244  -0.00984   1.84020
    A2        1.85004  -0.00023  -0.00732  -0.00244  -0.00984   1.84020
    A3        1.80733  -0.00015  -0.00064  -0.01003  -0.01077   1.79656
    A4        1.92034   0.00099   0.00537   0.01146   0.01673   1.93707
    A5        2.00887  -0.00024   0.00360   0.00052   0.00401   2.01288
    A6        2.00887  -0.00024   0.00360   0.00052   0.00401   2.01288
    A7        2.06373  -0.00281   0.00327  -0.01617  -0.01290   2.05083
    D1       -1.02037  -0.00046   0.00041  -0.00539  -0.00497  -1.02534
    D2        1.02037   0.00046  -0.00041   0.00539   0.00497   1.02534
    D3        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.004154     0.000450     NO 
 RMS     Force            0.001691     0.000300     NO 
 Maximum Displacement     0.015519     0.001800     NO 
 RMS     Displacement     0.007754     0.001200     NO 
 Predicted change in Energy=-1.027766D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.090446   -0.212055    0.000000
      2          6           0        1.236801   -0.241659    0.000000
      3          8           0       -0.093406    0.469640    0.000000
      4          1           0        1.235584   -0.864054    0.905349
      5          1           0        1.235584   -0.864054   -0.905349
      6          1           0        1.951583    0.578582    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.327436   0.000000
     3  O    1.207807   1.508442   0.000000
     4  H    2.579763   1.098651   2.089165   0.000000
     5  H    2.579763   1.098651   2.089165   1.810698   0.000000
     6  H    3.143096   1.087984   2.047889   1.847568   1.847568
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.174998    0.246453    0.000000
      2          6           0        0.987425   -0.614293    0.000000
      3          8           0       -0.000000    0.526054    0.000000
      4          1           0        0.763485   -1.195006    0.905349
      5          1           0        0.763485   -1.195006   -0.905349
      6          1           0        1.948467   -0.104286    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          60.3512699          10.9512471           9.8672622
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.1049670427 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  5.96D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48939.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999995   -0.000000    0.000000    0.003151 Ang=   0.36 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A') (A') (A')
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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.
 SCF Done:  E(RB3LYP) =  -189.823562510     A.U. after    9 cycles
            NFock=  9  Conv=0.77D-08     -V/T= 2.0089
 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          -0.001363830   -0.000906218   -0.000000000
      2        6          -0.000723484   -0.000717556    0.000000000
      3        8           0.000915290    0.000905173    0.000000000
      4        1           0.000297188    0.000491740    0.000142417
      5        1           0.000297188    0.000491740   -0.000142417
      6        1           0.000577648   -0.000264878   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001363830 RMS     0.000600062

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001637331 RMS     0.000548530
 Search for a local minimum.
 Step number   5 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -1.15D-04 DEPred=-1.03D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 4.71D-02 DXNew= 8.4760D-01 1.4133D-01
 Trust test= 1.12D+00 RLast= 4.71D-02 DXMaxT set to 5.04D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.73415
           R2           0.06418   0.16539
           R3           0.00530   0.01406   0.35054
           R4           0.00530   0.01406   0.00246   0.35054
           R5          -0.00065  -0.00060   0.00303   0.00303   0.34992
           A1          -0.01329   0.02825  -0.00190  -0.00190  -0.00069
           A2          -0.01329   0.02825  -0.00190  -0.00190  -0.00069
           A3           0.00293   0.03162  -0.00791  -0.00791  -0.00302
           A4          -0.01179  -0.04935   0.00951   0.00951   0.00205
           A5           0.01670  -0.01133   0.00111   0.00111   0.00146
           A6           0.01670  -0.01133   0.00111   0.00111   0.00146
           A7           0.05500   0.03114  -0.00057  -0.00057   0.00550
           D1          -0.01050  -0.00104   0.00074   0.00074  -0.00066
           D2           0.01050   0.00104  -0.00074  -0.00074   0.00066
           D3          -0.00000   0.00000  -0.00000  -0.00000  -0.00000
                          A1        A2        A3        A4        A5
           A1           0.15660
           A2          -0.00340   0.15660
           A3          -0.00247  -0.00247   0.17603
           A4           0.00377   0.00377  -0.00394   0.15425
           A5           0.00165   0.00165  -0.00431   0.00243   0.15993
           A6           0.00165   0.00165  -0.00431   0.00243  -0.00007
           A7          -0.00284  -0.00284   0.01524   0.00712  -0.00563
           D1          -0.00016  -0.00016   0.00053  -0.00165   0.00085
           D2           0.00016   0.00016  -0.00053   0.00165  -0.00085
           D3          -0.00000  -0.00000  -0.00000   0.00000   0.00000
                          A6        A7        D1        D2        D3
           A6           0.15993
           A7          -0.00563   0.30682
           D1           0.00085   0.00391   0.01364
           D2          -0.00085  -0.00391  -0.00055   0.01364
           D3           0.00000  -0.00000  -0.00000   0.00000   0.01308
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01308   0.07716   0.11198   0.11602   0.16000
     Eigenvalues ---    0.16965   0.22177   0.30770   0.34795   0.34808
     Eigenvalues ---    0.35782   0.74977
 RFO step:  Lambda=-1.52232415D-05 EMin= 1.30824721D-02
 Quartic linear search produced a step of  0.05125.
 Iteration  1 RMS(Cart)=  0.00280958 RMS(Int)=  0.00000587
 Iteration  2 RMS(Cart)=  0.00000468 RMS(Int)=  0.00000340
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000340
 ClnCor:  largest displacement from symmetrization is 3.29D-13 for atom     5.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28242   0.00164   0.00002   0.00234   0.00236   2.28478
    R2        2.85054   0.00040   0.00188  -0.00034   0.00154   2.85208
    R3        2.07615  -0.00016  -0.00023  -0.00033  -0.00055   2.07560
    R4        2.07615  -0.00016  -0.00023  -0.00033  -0.00055   2.07560
    R5        2.05599   0.00018  -0.00001   0.00059   0.00058   2.05657
    A1        1.84020   0.00009  -0.00050   0.00117   0.00066   1.84086
    A2        1.84020   0.00009  -0.00050   0.00117   0.00066   1.84086
    A3        1.79656   0.00077  -0.00055   0.00423   0.00367   1.80023
    A4        1.93707   0.00039   0.00086   0.00349   0.00434   1.94141
    A5        2.01288  -0.00059   0.00021  -0.00442  -0.00422   2.00866
    A6        2.01288  -0.00059   0.00021  -0.00442  -0.00422   2.00866
    A7        2.05083   0.00005  -0.00066  -0.00014  -0.00080   2.05004
    D1       -1.02534  -0.00026  -0.00025  -0.00251  -0.00276  -1.02810
    D2        1.02534   0.00026   0.00025   0.00251   0.00276   1.02810
    D3        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.001637     0.000450     NO 
 RMS     Force            0.000549     0.000300     NO 
 Maximum Displacement     0.005280     0.001800     NO 
 RMS     Displacement     0.002810     0.001200     NO 
 Predicted change in Energy=-7.867793D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.092482   -0.213047    0.000000
      2          6           0        1.235963   -0.241931    0.000000
      3          8           0       -0.094840    0.469977    0.000000
      4          1           0        1.236484   -0.862194    0.906456
      5          1           0        1.236484   -0.862194   -0.906456
      6          1           0        1.954092    0.575787    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.328624   0.000000
     3  O    1.209053   1.509255   0.000000
     4  H    2.582079   1.098358   2.090159   0.000000
     5  H    2.582079   1.098358   2.090159   1.812913   0.000000
     6  H    3.147042   1.088289   2.051663   1.845106   1.845106
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.176072    0.246225    0.000000
      2          6           0        0.987612   -0.614563    0.000000
      3          8           0        0.000000    0.526696    0.000000
      4          1           0        0.765981   -1.193878    0.906456
      5          1           0        0.765981   -1.193878   -0.906456
      6          1           0        1.950943   -0.108237    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          60.2883209          10.9349504           9.8539043
 Standard basis: 6-31G(d) (6D, 7F)
 There are    37 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    37 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        76.0521855432 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+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=    51 RedAO= T EigKep=  5.99D-03  NBF=    37    14
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    37    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48939.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000061 Ang=  -0.01 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A') (A') (A')
 Keep R1 ints in memory in symmetry-blocked form, NReq=21798409.
 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.
 SCF Done:  E(RB3LYP) =  -189.823570764     A.U. after    8 cycles
            NFock=  8  Conv=0.50D-08     -V/T= 2.0089
 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           0.000265668    0.000120673    0.000000000
      2        6          -0.000243629   -0.000286391   -0.000000000
      3        8          -0.000076176   -0.000159268    0.000000000
      4        1           0.000014142    0.000144544    0.000089306
      5        1           0.000014142    0.000144544   -0.000089306
      6        1           0.000025853    0.000035899    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000286391 RMS     0.000132870

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000287368 RMS     0.000117186
 Search for a local minimum.
 Step number   6 out of a maximum of   25
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -8.25D-06 DEPred=-7.87D-06 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 9.67D-03 DXNew= 8.4760D-01 2.9021D-02
 Trust test= 1.05D+00 RLast= 9.67D-03 DXMaxT set to 5.04D-01
 The second derivative matrix:
                          R1        R2        R3        R4        R5
           R1           0.82277
           R2           0.10350   0.18250
           R3          -0.00103   0.01318   0.35138
           R4          -0.00103   0.01318   0.00330   0.35138
           R5          -0.00361   0.00001   0.00415   0.00415   0.34953
           A1          -0.00745   0.03067  -0.00254  -0.00254  -0.00086
           A2          -0.00745   0.03067  -0.00254  -0.00254  -0.00086
           A3           0.03400   0.04630  -0.00940  -0.00940  -0.00376
           A4          -0.04998  -0.05876   0.01536   0.01536  -0.00120
           A5           0.02021  -0.01470  -0.00067  -0.00067   0.00375
           A6           0.02021  -0.01470  -0.00067  -0.00067   0.00375
           A7           0.06416   0.04144   0.00076   0.00076   0.00829
           D1          -0.02747  -0.00442   0.00208   0.00208  -0.00106
           D2           0.02747   0.00442  -0.00208  -0.00208   0.00106
           D3          -0.00000  -0.00000   0.00000   0.00000  -0.00000
                          A1        A2        A3        A4        A5
           A1           0.15705
           A2          -0.00295   0.15705
           A3          -0.00033  -0.00033   0.18804
           A4           0.00188   0.00188  -0.01642   0.14119
           A5           0.00142   0.00142  -0.00448   0.01612   0.15289
           A6           0.00142   0.00142  -0.00448   0.01612  -0.00711
           A7          -0.00324  -0.00324   0.02181   0.01377  -0.01122
           D1          -0.00119  -0.00119  -0.00378  -0.00019   0.00280
           D2           0.00119   0.00119   0.00378   0.00019  -0.00280
           D3          -0.00000  -0.00000  -0.00000  -0.00000   0.00000
                          A6        A7        D1        D2        D3
           A6           0.15289
           A7          -0.01122   0.32121
           D1           0.00280   0.00515   0.01527
           D2          -0.00280  -0.00515  -0.00218   0.01527
           D3           0.00000  -0.00000   0.00000  -0.00000   0.01308
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.01308   0.07048   0.10236   0.11183   0.16000
     Eigenvalues ---    0.16471   0.23951   0.32446   0.34749   0.34808
     Eigenvalues ---    0.36195   0.85128
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5
 RFO step:  Lambda=-8.52979158D-07.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.14921496D-07 EMin= 1.30824721D-02
 Quartic linear search produced a step of  0.05081.
 Iteration  1 RMS(Cart)=  0.00063983 RMS(Int)=  0.00000040
 Iteration  2 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000012
 ClnCor:  largest displacement from symmetrization is 4.23D-13 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28478  -0.00029   0.00012  -0.00032  -0.00020   2.28458
    R2        2.85208  -0.00019   0.00008  -0.00029  -0.00021   2.85187
    R3        2.07560  -0.00001  -0.00003  -0.00007  -0.00010   2.07550
    R4        2.07560  -0.00001  -0.00003  -0.00007  -0.00010   2.07550
    R5        2.05657   0.00004   0.00003   0.00012   0.00015   2.05672
    A1        1.84086  -0.00005   0.00003  -0.00027  -0.00024   1.84062
    A2        1.84086  -0.00005   0.00003  -0.00027  -0.00024   1.84062
    A3        1.80023  -0.00005   0.00019  -0.00035  -0.00016   1.80007
    A4        1.94141   0.00021   0.00022   0.00174   0.00196   1.94337
    A5        2.00866  -0.00005  -0.00021  -0.00052  -0.00073   2.00793
    A6        2.00866  -0.00005  -0.00021  -0.00052  -0.00073   2.00793
    A7        2.05004  -0.00012  -0.00004  -0.00035  -0.00039   2.04965
    D1       -1.02810  -0.00010  -0.00014  -0.00086  -0.00100  -1.02911
    D2        1.02810   0.00010   0.00014   0.00086   0.00100   1.02911
    D3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000287     0.000450     YES
 RMS     Force            0.000117     0.000300     YES
 Maximum Displacement     0.001067     0.001800     YES
 RMS     Displacement     0.000640     0.001200     YES
 Predicted change in Energy=-4.264763D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,3)                  1.2091         -DE/DX =   -0.0003              !
 ! R2    R(2,3)                  1.5093         -DE/DX =   -0.0002              !
 ! R3    R(2,4)                  1.0984         -DE/DX =    0.0                 !
 ! R4    R(2,5)                  1.0984         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0883         -DE/DX =    0.0                 !
 ! A1    A(3,2,4)              105.4735         -DE/DX =    0.0                 !
 ! A2    A(3,2,5)              105.4735         -DE/DX =    0.0                 !
 ! A3    A(3,2,6)              103.1456         -DE/DX =    0.0                 !
 ! A4    A(4,2,5)              111.2345         -DE/DX =    0.0002              !
 ! A5    A(4,2,6)              115.0877         -DE/DX =    0.0                 !
 ! A6    A(5,2,6)              115.0877         -DE/DX =    0.0                 !
 ! A7    A(1,3,2)              117.4586         -DE/DX =   -0.0001              !
 ! D1    D(4,2,3,1)            -58.9061         -DE/DX =   -0.0001              !
 ! D2    D(5,2,3,1)             58.9061         -DE/DX =    0.0001              !
 ! D3    D(6,2,3,1)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.092482   -0.213047    0.000000
      2          6           0        1.235963   -0.241931    0.000000
      3          8           0       -0.094840    0.469977    0.000000
      4          1           0        1.236484   -0.862194    0.906456
      5          1           0        1.236484   -0.862194   -0.906456
      6          1           0        1.954092    0.575787    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    2.328624   0.000000
     3  O    1.209053   1.509255   0.000000
     4  H    2.582079   1.098358   2.090159   0.000000
     5  H    2.582079   1.098358   2.090159   1.812913   0.000000
     6  H    3.147042   1.088289   2.051663   1.845106   1.845106
                    6
     6  H    0.000000
 Stoichiometry    CH3O2(1+)
 Framework group  CS[SG(CHO2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.176072    0.246225    0.000000
      2          6           0        0.987612   -0.614563    0.000000
      3          8           0        0.000000    0.526696    0.000000
      4          1           0        0.765981   -1.193878    0.906456
      5          1           0        0.765981   -1.193878   -0.906456
      6          1           0        1.950943   -0.108237    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          60.2883209          10.9349504           9.8539043

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.69525 -19.63737 -10.53464  -1.63926  -1.20637
 Alpha  occ. eigenvalues --   -0.99048  -0.86753  -0.86686  -0.84833  -0.70295
 Alpha  occ. eigenvalues --   -0.70099  -0.61516
 Alpha virt. eigenvalues --   -0.50342  -0.22501  -0.12007  -0.10473  -0.08406
 Alpha virt. eigenvalues --   -0.06523   0.21361   0.26605   0.27255   0.43518
 Alpha virt. eigenvalues --    0.47614   0.52114   0.54635   0.55539   0.60454
 Alpha virt. eigenvalues --    0.66984   0.67195   0.68422   0.78319   0.99100
 Alpha virt. eigenvalues --    1.07581   1.08602   1.16738   1.16912   1.44841
 Alpha virt. eigenvalues --    1.48291   1.58369   1.66212   1.85866   1.89203
 Alpha virt. eigenvalues --    1.91835   2.10897   2.21241   2.24630   2.49510
 Alpha virt. eigenvalues --    2.52739   3.04721   3.38510   3.92683
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  O    7.694696  -0.046401   0.133560  -0.000771  -0.000771   0.002559
     2  C   -0.046401   5.166037   0.121998   0.347333   0.347333   0.359697
     3  O    0.133560   0.121998   7.641581  -0.011579  -0.011579  -0.014844
     4  H   -0.000771   0.347333  -0.011579   0.377052  -0.013679  -0.013827
     5  H   -0.000771   0.347333  -0.011579  -0.013679   0.377052  -0.013827
     6  H    0.002559   0.359697  -0.014844  -0.013827  -0.013827   0.373179
 Mulliken charges:
               1
     1  O    0.217129
     2  C   -0.295998
     3  O    0.140864
     4  H    0.315471
     5  H    0.315471
     6  H    0.307064
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.217129
     2  C    0.642007
     3  O    0.140864
 Electronic spatial extent (au):  <R**2>=            139.6875
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.7790    Y=             -1.4419    Z=              0.0000  Tot=              2.2900
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.1380   YY=            -13.5198   ZZ=            -13.5348
   XY=             -2.0927   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.2595   YY=             -1.1223   ZZ=             -1.1372
   XY=             -2.0927   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              1.4182  YYY=             -0.8357  ZZZ=              0.0000  XYY=              1.0898
  XXY=             -0.3047  XXZ=              0.0000  XZZ=             -1.2076  YZZ=             -1.0677
  YYZ=              0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -77.2563 YYYY=            -38.9607 ZZZZ=            -14.9594 XXXY=             15.4537
 XXXZ=              0.0000 YYYX=             13.6754 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -21.7287 XXZZ=            -17.8152 YYZZ=             -6.6754
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=              3.8124
 N-N= 7.605218554325D+01 E-N=-5.898141480933D+02  KE= 1.881442073042D+02
 Symmetry A'   KE= 1.811629202616D+02
 Symmetry A"   KE= 6.981287042680D+00
 1\1\GINC-NID00464\FOpt\RB3LYP\6-31G(d)\C1H3O2(1+)\VIRGANDH\14-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\Methyldioxy\\1,1\O,-1.0924816825,-0.2130465
 812,0.\C,1.2359626802,-0.2419305907,0.\O,-0.0948402611,0.4699773457,0.
 \H,1.2364835764,-0.8621937314,0.9064564129\H,1.2364835764,-0.862193731
 4,-0.9064564129\H,1.9540921105,0.575787289,0.\\Version=ES64L-G16RevA.0
 3\State=1-A'\HF=-189.8235708\RMSD=4.961e-09\RMSF=1.329e-04\Dipole=0.85
 66539,-0.2790279,0.\Quadrupole=2.397899,-1.5523966,-0.8455024,-0.31615
 81,0.,0.\PG=CS [SG(C1H1O2),X(H2)]\\@


 GARLIC THEN HAVE POWER TO SAVE FROM DEATH
 BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH,
 AND SCORN NOT GARLIC LIKE SOME THAT THINK
 IT ONLY MAKETH MEN WINK AND DRINK AND STINK.
   --  SIR JOHN HARRINGTON,
       "THE ENGLISHMAN'S DOCTOR", 1609
 Job cpu time:       0 days  0 hours  3 minutes 58.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 10.7 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:47:06 2020.
