 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-44369.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     44418.
  
 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
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 Warning -- This program may not be used in any manner that
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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
                13-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;
 -----
 Title
 -----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -3.01225   0.53127   0. 
 O                    -1.9072    1.04695   0. 
 H                    -1.11527   0.49301   0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2195         estimate D2E/DX2                !
 ! R2    R(2,3)                  0.9664         estimate D2E/DX2                !
 ! A1    A(1,2,3)              120.0115         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=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.012250    0.531270    0.000000
      2          8           0       -1.907200    1.046950    0.000000
      3          1           0       -1.115270    0.493010    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.219451   0.000000
     3  H    1.897366   0.966438   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.055791    0.763897    0.000000
      2          8           0        0.055791   -0.455555    0.000000
      3          1           0       -0.781072   -0.938941    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         818.0587384          44.9472169          42.6062686
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        26.8832951016 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  9.49D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 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')
       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')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=20839775.
 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) =  -113.471906553     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0095

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.64779 -10.73243  -1.54279  -1.08270  -0.86643
 Alpha  occ. eigenvalues --   -0.82686  -0.71737
 Alpha virt. eigenvalues --   -0.43648  -0.40096  -0.23327  -0.01141   0.21502
 Alpha virt. eigenvalues --    0.22422   0.25590   0.29113   0.43396   0.54774
 Alpha virt. eigenvalues --    0.55856   0.74118   0.99915   1.09739   1.12294
 Alpha virt. eigenvalues --    1.12920   1.34743   1.50594   1.83541   1.89237
 Alpha virt. eigenvalues --    2.13358   2.23232   2.47135   3.34545   3.52316
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.958894   0.399230   0.008980
     2  O    0.399230   7.588955   0.222469
     3  H    0.008980   0.222469   0.190792
 Mulliken charges:
               1
     1  C    0.632896
     2  O   -0.210655
     3  H    0.577759
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.632896
     2  O    0.367104
 Electronic spatial extent (au):  <R**2>=             41.4203
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.7758    Y=             -0.8512    Z=              0.0000  Tot=              1.9693
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.2165   YY=             -7.0976   ZZ=             -9.2319
   XY=              2.1199   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.6322   YY=              0.7511   ZZ=             -1.3833
   XY=              2.1199   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.2235  YYY=             -7.0909  ZZZ=              0.0000  XYY=             -2.3715
  XXY=             -2.4578  XXZ=              0.0000  XZZ=             -0.2967  YZZ=             -0.8901
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -6.2918 YYYY=            -31.6369 ZZZZ=             -6.8229 XXXY=              0.7361
 XXXZ=              0.0000 YYYX=              1.0240 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.7732 XXZZ=             -2.3854 YYZZ=             -6.3168
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.2182
 N-N= 2.688329510156D+01 E-N=-3.142035714531D+02  KE= 1.124062486007D+02
 Symmetry A'   KE= 1.080509290397D+02
 Symmetry A"   KE= 4.355319561038D+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        6           0.039779313    0.029464298   -0.000000000
      2        8          -0.078801017   -0.017380205   -0.000000000
      3        1           0.039021704   -0.012084093   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.078801017 RMS     0.034368799

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.048507265 RMS     0.038229558
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 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        A1
           R1           0.95627
           R2           0.00000   0.54111
           A1           0.00000   0.00000   0.16000
 ITU=  0
     Eigenvalues ---    0.16000   0.54111   0.95627
 RFO step:  Lambda=-8.27349598D-03 EMin= 1.60000000D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08701278 RMS(Int)=  0.00458128
 Iteration  2 RMS(Cart)=  0.00344360 RMS(Int)=  0.00000457
 Iteration  3 RMS(Cart)=  0.00000513 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.81D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.30443  -0.04851   0.00000  -0.05029  -0.05029   2.25414
    R2        1.82630   0.03890   0.00000   0.07081   0.07081   1.89711
    A1        2.09460   0.02276   0.00000   0.13528   0.13528   2.22987
         Item               Value     Threshold  Converged?
 Maximum Force            0.048507     0.000450     NO 
 RMS     Force            0.038230     0.000300     NO 
 Maximum Displacement     0.097385     0.001800     NO 
 RMS     Displacement     0.086455     0.001200     NO 
 Predicted change in Energy=-4.243657D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.037316    0.555708    0.000000
      2          8           0       -1.933668    1.008286    0.000000
      3          1           0       -1.063736    0.507236    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.192839   0.000000
     3  H    1.974175   1.003909   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.052910    0.756689    0.000000
      2          8           0        0.052910   -0.436150    0.000000
      3          1           0       -0.740738   -1.050931    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         935.1861006          45.6885687          43.5604219
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.1193998197 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.99D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949    0.000000    0.000000   -0.010074 Ang=  -1.15 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.477674955     A.U. after   11 cycles
            NFock= 11  Conv=0.13D-08     -V/T= 2.0095
 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        6           0.012745938    0.013195552   -0.000000000
      2        8          -0.020527606   -0.018823268   -0.000000000
      3        1           0.007781669    0.005627716   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020527606 RMS     0.011568660

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016799454 RMS     0.013831278
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.77D-03 DEPred=-4.24D-03 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 1.61D-01 DXNew= 5.0454D-01 4.8227D-01
 Trust test= 1.36D+00 RLast= 1.61D-01 DXMaxT set to 4.82D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.87442
           R2           0.00244   0.60840
           A1           0.08941  -0.05907   0.10957
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.09252   0.61507   0.88480
 RFO step:  Lambda=-2.16480435D-03 EMin= 9.25237553D-02
 Quartic linear search produced a step of  0.77685.
 Iteration  1 RMS(Cart)=  0.11299182 RMS(Int)=  0.01583300
 Iteration  2 RMS(Cart)=  0.01231131 RMS(Int)=  0.00013109
 Iteration  3 RMS(Cart)=  0.00014235 RMS(Int)=  0.00000001
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.83D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.25414  -0.01680  -0.03907  -0.00384  -0.04291   2.21123
    R2        1.89711   0.00393   0.05501  -0.02481   0.03020   1.92731
    A1        2.22987   0.01662   0.10509   0.11641   0.22150   2.45137
         Item               Value     Threshold  Converged?
 Maximum Force            0.016799     0.000450     NO 
 RMS     Force            0.013831     0.000300     NO 
 Maximum Displacement     0.138989     0.001800     NO 
 RMS     Displacement     0.121731     0.001200     NO 
 Predicted change in Energy=-1.998543D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.071663    0.593869    0.000000
      2          8           0       -1.952278    0.934736    0.000000
      3          1           0       -1.010779    0.542625    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.170134   0.000000
     3  H    2.061522   1.019888   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.043291    0.754510   -0.000000
      2          8           0        0.043291   -0.415624    0.000000
      3          1           0       -0.606079   -1.202066    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):        1451.9450088          45.6792866          44.2860151
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.3983622655 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.57D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999790    0.000000    0.000000   -0.020499 Ang=  -2.35 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.480592484     A.U. after   11 cycles
            NFock= 11  Conv=0.18D-08     -V/T= 2.0092
 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        6          -0.012172250    0.001014556    0.000000000
      2        8           0.019694665   -0.009760778   -0.000000000
      3        1          -0.007522415    0.008746222    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019694665 RMS     0.009222128

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011348778 RMS     0.010563543
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 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= -2.92D-03 DEPred=-2.00D-03 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 2.28D-01 DXNew= 8.1109D-01 6.8289D-01
 Trust test= 1.46D+00 RLast= 2.28D-01 DXMaxT set to 6.83D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.11991
           R2          -0.16881   0.72732
           A1           0.11286  -0.06756   0.06102
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04537   0.66563   1.19725
 RFO step:  Lambda=-1.19247558D-03 EMin= 4.53737478D-02
 Quartic linear search produced a step of  0.53075.
 Iteration  1 RMS(Cart)=  0.10588124 RMS(Int)=  0.00840235
 Iteration  2 RMS(Cart)=  0.00807833 RMS(Int)=  0.00000207
 Iteration  3 RMS(Cart)=  0.00000187 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.57D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.21123   0.01135  -0.02277   0.01299  -0.00978   2.20145
    R2        1.92731  -0.01031   0.01603  -0.01376   0.00227   1.92958
    A1        2.45137   0.00999   0.11756   0.08159   0.19915   2.65053
         Item               Value     Threshold  Converged?
 Maximum Force            0.011349     0.000450     NO 
 RMS     Force            0.010564     0.000300     NO 
 Maximum Displacement     0.130733     0.001800     NO 
 RMS     Displacement     0.103458     0.001200     NO 
 Predicted change in Energy=-8.357218D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.098419    0.627285    0.000000
      2          8           0       -1.958089    0.865555   -0.000000
      3          1           0       -0.978212    0.578390   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.164958   0.000000
     3  H    2.120770   1.021089   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.032101    0.759003    0.000000
      2          8           0        0.032101   -0.405955   -0.000000
      3          1           0       -0.449410   -1.306382   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):        2709.0883102          44.9231849          44.1904019
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.4469167244 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.45D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999795   -0.000000    0.000000   -0.020258 Ang=  -2.32 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.481950834     A.U. after   11 cycles
            NFock= 11  Conv=0.23D-08     -V/T= 2.0092
 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        6          -0.011876966    0.000015893    0.000000000
      2        8           0.023456227   -0.006316058   -0.000000000
      3        1          -0.011579261    0.006300164    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023456227 RMS     0.010027302

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012883722 RMS     0.010488787
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 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= -1.36D-03 DEPred=-8.36D-04 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 1.99D-01 DXNew= 1.1485D+00 5.9822D-01
 Trust test= 1.63D+00 RLast= 1.99D-01 DXMaxT set to 6.83D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.12911
           R2          -0.17812   0.74262
           A1           0.05612  -0.00427   0.02593
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02305   0.67346   1.20114
 RFO step:  Lambda=-4.92718763D-04 EMin= 2.30466026D-02
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.09973755 RMS(Int)=  0.12183823
 Iteration  2 RMS(Cart)=  0.09743971 RMS(Int)=  0.01039340
 Iteration  3 RMS(Cart)=  0.00959009 RMS(Int)=  0.00003896
 Iteration  4 RMS(Cart)=  0.00003568 RMS(Int)=  0.00000000
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20145   0.01162  -0.01957   0.00638  -0.01319   2.18826
    R2        1.92958  -0.01288   0.00454  -0.02260  -0.01806   1.91151
    A1        2.65053   0.00538   0.39831   0.01277   0.41108   3.06160
         Item               Value     Threshold  Converged?
 Maximum Force            0.012884     0.000450     NO 
 RMS     Force            0.010489     0.000300     NO 
 Maximum Displacement     0.278300     0.001800     NO 
 RMS     Displacement     0.200320     0.001200     NO 
 Predicted change in Energy=-1.969845D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.119967    0.696509    0.000000
      2          8           0       -1.962195    0.718285   -0.000000
      3          1           0       -0.952558    0.656435   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.157978   0.000000
     3  H    2.167780   1.011529   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.005388    0.762006    0.000000
      2          8           0        0.005388   -0.395971   -0.000000
      3          1           0       -0.075437   -1.404266   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):       98585.0267612          44.3422474          44.3223118
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.5850585527 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.27D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999078   -0.000000    0.000000   -0.042931 Ang=  -4.92 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.483069811     A.U. after   12 cycles
            NFock= 12  Conv=0.12D-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        6          -0.014349378    0.000015102    0.000000000
      2        8           0.022192854   -0.000822272   -0.000000000
      3        1          -0.007843476    0.000807171    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022192854 RMS     0.009197073

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014346558 RMS     0.009456527
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.12D-03 DEPred=-1.97D-04 R= 5.68D+00
 TightC=F SS=  1.41D+00  RLast= 4.12D-01 DXNew= 1.1485D+00 1.2351D+00
 Trust test= 5.68D+00 RLast= 4.12D-01 DXMaxT set to 1.15D+00
 The second derivative matrix:
                          R1        R2        A1
           R1           1.10170
           R2          -0.13671   0.71542
           A1           0.02272   0.01488   0.01296
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.01203   0.67260   1.14545
 RFO step:  Lambda=-2.37545188D-04 EMin= 1.20276942D-02
 Quartic linear search produced a step of  0.16908.
 Iteration  1 RMS(Cart)=  0.03349644 RMS(Int)=  0.00099392
 Iteration  2 RMS(Cart)=  0.00098972 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.67D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18826   0.01435  -0.00223   0.01252   0.01029   2.19855
    R2        1.91151  -0.00788  -0.00305  -0.00744  -0.01050   1.90102
    A1        3.06160   0.00062   0.06951  -0.00065   0.06886   3.13046
         Item               Value     Threshold  Converged?
 Maximum Force            0.014347     0.000450     NO 
 RMS     Force            0.009457     0.000300     NO 
 Maximum Displacement     0.046862     0.001800     NO 
 RMS     Displacement     0.033457     0.001200     NO 
 Predicted change in Energy=-1.246754D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.122358    0.708016    0.000000
      2          8           0       -1.959028    0.693487   -0.000000
      3          1           0       -0.953334    0.669727   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.163421   0.000000
     3  H    2.169362   1.005975   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000747    0.765114    0.000000
      2          8           0        0.000747   -0.398308   -0.000000
      3          1           0       -0.010452   -1.404220   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     5125714.8817660          44.0128708          44.0124929
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.5044626280 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.38D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999974   -0.000000    0.000000   -0.007260 Ang=  -0.83 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.483242297     A.U. after   10 cycles
            NFock= 10  Conv=0.20D-08     -V/T= 2.0092
 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        6          -0.002871563    0.000069835    0.000000000
      2        8           0.006686113   -0.000199328   -0.000000000
      3        1          -0.003814551    0.000129493    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006686113 RMS     0.002739873

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003816545 RMS     0.002758091
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6
 DE= -1.72D-04 DEPred=-1.25D-04 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 7.04D-02 DXNew= 1.9315D+00 2.1122D-01
 Trust test= 1.38D+00 RLast= 7.04D-02 DXMaxT set to 1.15D+00
 The second derivative matrix:
                          R1        R2        A1
           R1           1.06030
           R2           0.00095   0.59376
           A1           0.00838   0.03138   0.01150
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00975   0.59544   1.06037
 RFO step:  Lambda=-1.12079260D-05 EMin= 9.74758618D-03
 Quartic linear search produced a step of  0.40180.
 New curvilinear step failed, DQL= 1.37D-02 SP=-6.16D-01.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.31D-02 SP=-6.15D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.25D-02 SP=-6.13D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.19D-02 SP=-6.10D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.13D-02 SP=-6.05D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.07D-02 SP=-5.98D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 1.01D-02 SP=-5.88D-01.
 ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 9.54D-03 SP=-5.75D-01.
 ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 9.00D-03 SP=-5.58D-01.
 ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 8.48D-03 SP=-5.37D-01.
 ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00324853 RMS(Int)=  0.01578713 XScale=  4.99993812
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00324859 RMS(Int)=  0.01421489 XScale=  3.54743331
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00391232 RMS(Int)=  0.01864846 XScale=  6.63523978
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00773934 RMS(Int)=  0.02784770 XScale=  2.07288099
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02315382 RMS(Int)=  0.05570211 XScale=  0.53566149
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00463076 RMS(Int)=  0.03341410 XScale=  1.33069051
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00694641 RMS(Int)=  0.04177264 XScale=  0.85760903
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00555713 RMS(Int)=  0.04010070 XScale=  0.92371393
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00111143 RMS(Int)=  0.03475123 XScale=  1.22366434
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00120408 RMS(Int)=  0.03620003 XScale=  1.12519124
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00130883 RMS(Int)=  0.03777505 XScale=  1.03437234
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00142788 RMS(Int)=  0.03949349 XScale=  0.95041690
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00125653 RMS(Int)=  0.03928728 XScale=  0.95977771
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00025131 RMS(Int)=  0.03807749 XScale=  1.01855817
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00025536 RMS(Int)=  0.03838481 XScale=  1.00296784
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00025952 RMS(Int)=  0.03869714 XScale=  0.98759701
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00025536 RMS(Int)=  0.03869215 XScale=  0.98783930
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00005107 RMS(Int)=  0.03844628 XScale=  0.99990589
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00005124 RMS(Int)=  0.03850794 XScale=  0.99685251
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00005115 RMS(Int)=  0.03850785 XScale=  0.99685738
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00001023 RMS(Int)=  0.03845859 XScale=  0.99929473
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00001024 RMS(Int)=  0.03847091 XScale=  0.99868391
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00001023 RMS(Int)=  0.03847091 XScale=  0.99868410
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000205 RMS(Int)=  0.03846106 XScale=  0.99917254
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000205 RMS(Int)=  0.03846352 XScale=  0.99905037
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00000205 RMS(Int)=  0.03846598 XScale=  0.99892822
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000205 RMS(Int)=  0.03846598 XScale=  0.99892823
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.03846401 XScale=  0.99902594
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.03846451 XScale=  0.99900151
 RedQX1 iteration    14 Try  3 RMS(Cart)=  0.00000041 RMS(Int)=  0.03846500 XScale=  0.99897708
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.03846500 XScale=  0.99897708
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03846460 XScale=  0.99899663
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.03846453 XScale=  0.99900053
 ClnCor:  largest displacement from symmetrization is 2.89D-15 for atom     3.
 B after Tr=     0.043357    2.475452    0.000000
         Rot=    0.000000    0.999847   -0.017512   -0.000000 Ang= 180.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.19855   0.00287   0.00413  -0.00167   0.00265   2.20120
    R2        1.90102  -0.00382  -0.00422  -0.00398  -0.00639   1.89462
    A1        3.13046   0.00007   0.02767   0.00542  -0.03351   3.09695
         Item               Value     Threshold  Converged?
 Maximum Force            0.003817     0.000450     NO 
 RMS     Force            0.002758     0.000300     NO 
 Maximum Displacement     0.022635     0.001800     NO 
 RMS     Displacement     0.016317     0.001200     NO 
 Predicted change in Energy=-1.228357D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.122021    0.702437   -0.000000
      2          8           0       -1.957202    0.705465    0.000000
      3          1           0       -0.955497    0.663328   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.164823   0.000000
     3  H    2.166877   1.002591   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.002983    0.765666   -0.000000
      2          8           0        0.002983   -0.399156    0.000000
      3          1           0       -0.041757   -1.400748    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      320686.4149880          43.9675272          43.9614999
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.4940796531 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.41D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.000000    0.000000    0.003489 Ang=   0.40 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.483256276     A.U. after    9 cycles
            NFock=  9  Conv=0.58D-08     -V/T= 2.0092
 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        6          -0.000163086    0.000132447    0.000000000
      2        8           0.001385570   -0.000338458   -0.000000000
      3        1          -0.001222483    0.000206012    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001385570 RMS     0.000633807

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001230061 RMS     0.000736008
 Search for a local minimum.
 Step number   7 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    4    5    6    7
 DE= -1.40D-05 DEPred=-1.23D-06 R= 1.14D+01
 TightC=F SS=  1.41D+00  RLast= 3.42D-02 DXNew= 1.9315D+00 1.0264D-01
 Trust test= 1.14D+01 RLast= 3.42D-02 DXMaxT set to 1.15D+00
 The second derivative matrix:
                          R1        R2        A1
           R1           1.29322
           R2          -0.01467   0.40054
           A1           0.02414  -0.00041   0.00849
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00803   0.40030   1.29391
 RFO step:  Lambda=-1.41128849D-05 EMin= 8.03187781D-03
 Quartic linear search produced a step of -0.04876.
 Iteration  1 RMS(Cart)=  0.01728034 RMS(Int)=  0.00027161
 Iteration  2 RMS(Cart)=  0.00027013 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.33D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20120   0.00016  -0.00013  -0.00045  -0.00058   2.20062
    R2        1.89462  -0.00123   0.00031  -0.00337  -0.00306   1.89157
    A1        3.09695   0.00029   0.00163   0.03431   0.03594   3.13290
         Item               Value     Threshold  Converged?
 Maximum Force            0.001230     0.000450     NO 
 RMS     Force            0.000736     0.000300     NO 
 Maximum Displacement     0.024367     0.001800     NO 
 RMS     Displacement     0.017282     0.001200     NO 
 Predicted change in Energy=-7.095832D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.121421    0.708384    0.000000
      2          8           0       -1.957012    0.692571    0.000000
      3          1           0       -0.956287    0.670275    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.164516   0.000000
     3  H    2.165469   1.000974   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000580    0.765439    0.000000
      2          8           0        0.000580   -0.399077   -0.000000
      3          1           0       -0.008124   -1.400013   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     8472319.9486823          43.9964517          43.9962232
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.5075985226 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.40D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999993   -0.000000    0.000000   -0.003735 Ang=  -0.43 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 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=20839775.
 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) =  -113.483264227     A.U. after    9 cycles
            NFock=  9  Conv=0.96D-08     -V/T= 2.0091
 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        6          -0.000662098    0.000035117    0.000000000
      2        8           0.000655779   -0.000065438   -0.000000000
      3        1           0.000006319    0.000030321   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000662098 RMS     0.000311786

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000662514 RMS     0.000383957
 Search for a local minimum.
 Step number   8 out of a maximum of   20
 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    5    6    7    8
 DE= -7.95D-06 DEPred=-7.10D-06 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 3.61D-02 DXNew= 1.9315D+00 1.0823D-01
 Trust test= 1.12D+00 RLast= 3.61D-02 DXMaxT set to 1.15D+00
 The second derivative matrix:
                          R1        R2        A1
           R1           1.11248
           R2           0.03086   0.42440
           A1           0.00666   0.00220   0.00683
 ITU=  1  1  1  1
     Eigenvalues ---    0.00678   0.42302   1.11390
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     8    7
 RFO step:  Lambda=-8.19142892D-07.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.92802408D-07 EMin= 6.78262725D-03
 Quartic linear search produced a step of  0.13126.
 Iteration  1 RMS(Cart)=  0.00374907 RMS(Int)=  0.00001277
 Iteration  2 RMS(Cart)=  0.00001270 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 6.66D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20062   0.00066  -0.00008   0.00063   0.00055   2.20117
    R2        1.89157   0.00001  -0.00040   0.00033  -0.00007   1.89150
    A1        3.13290   0.00006   0.00472   0.00309   0.00781   3.14070
         Item               Value     Threshold  Converged?
 Maximum Force            0.000663     0.000450     NO 
 RMS     Force            0.000384     0.000300     NO 
 Maximum Displacement     0.005287     0.001800     NO 
 RMS     Displacement     0.003749     0.001200     NO 
 Predicted change in Energy=-4.095502D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.121590    0.709680    0.000000
      2          8           0       -1.956953    0.689773    0.000000
      3          1           0       -0.956177    0.671777    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.164807   0.000000
     3  H    2.165745   1.000938   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000059    0.765614   -0.000000
      2          8           0        0.000059   -0.399194    0.000000
      3          1           0       -0.000830   -1.400132    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   811429031.2283596          43.9772715          43.9772691
 Standard basis: 6-31G(d) (6D, 7F)
 There are    24 symmetry adapted cartesian basis functions of A'  symmetry.
 There are     8 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    24 symmetry adapted basis functions of A'  symmetry.
 There are     8 symmetry adapted basis functions of A"  symmetry.
    32 basis functions,    60 primitive gaussians,    32 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.5021051753 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+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=    32 RedAO= T EigKep=  8.41D-03  NBF=    24     8
 NBsUse=    32 1.00D-06 EigRej= -1.00D+00 NBFU=    24     8
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-44418.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000810 Ang=  -0.09 deg.
 Initial guess orbital symmetries:
       Occupied  (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')
 Keep R1 ints in memory in symmetry-blocked form, NReq=20839775.
 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) =  -113.483264677     A.U. after    7 cycles
            NFock=  7  Conv=0.75D-08     -V/T= 2.0091
 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        6          -0.000079722    0.000004005    0.000000000
      2        8           0.000045578   -0.000006475   -0.000000000
      3        1           0.000034144    0.000002470   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000079722 RMS     0.000032767

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000079779 RMS     0.000050203
 Search for a local minimum.
 Step number   9 out of a maximum of   20
 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    6    7    8    9
 DE= -4.50D-07 DEPred=-4.10D-07 R= 1.10D+00
 Trust test= 1.10D+00 RLast= 7.83D-03 DXMaxT set to 1.15D+00
 The second derivative matrix:
                          R1        R2        A1
           R1           1.04580
           R2           0.00969   0.42421
           A1           0.00097  -0.00069   0.00655
 ITU=  0  1  1  1
     Eigenvalues ---    0.00655   0.42406   1.04595
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     9    8    7
 RFO step:  Lambda=-8.90050826D-09.
 Use linear search instead of GDIIS.
 RFO step:  Lambda= 0.00000000D+00 EMin= 6.54976245D-03
 Quartic linear search produced a step of  0.12070.
 Iteration  1 RMS(Cart)=  0.00043480 RMS(Int)=  0.00001072
 Iteration  2 RMS(Cart)=  0.00000889 RMS(Int)=  0.00001073
 Iteration  3 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  4 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  5 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  6 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  7 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  8 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration  9 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 10 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 11 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 12 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 13 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 14 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 15 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 16 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 17 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 18 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 19 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 20 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 21 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 22 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 23 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 24 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 25 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 26 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 27 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 28 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 29 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 30 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 31 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 32 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 33 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 34 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 35 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 36 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 37 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 38 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 39 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 40 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 41 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 42 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 43 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 44 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 45 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 46 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 47 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 48 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 49 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 50 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 51 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 52 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 53 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 54 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 55 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 56 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 57 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 58 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 59 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 60 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 61 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 62 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 63 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 64 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 65 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 66 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 67 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 68 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 69 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 70 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 71 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 72 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 73 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 74 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 75 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 76 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 77 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 78 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 79 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 80 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 81 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 82 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 83 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 84 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 85 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 86 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 87 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 88 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 89 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 90 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 91 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 92 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 93 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 94 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 95 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 96 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 97 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 98 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration 99 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 Iteration100 RMS(Cart)=  0.00000891 RMS(Int)=  0.00001073
 New curvilinear step not converged.
 ITry= 1 IFail=1 DXMaxC= 5.95D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00043635 RMS(Int)=  0.00001586
 Iteration  2 RMS(Cart)=  0.00001316 RMS(Int)=  0.00001587
 Iteration  3 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  4 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  5 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  6 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  7 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  8 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration  9 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 10 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 11 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 12 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 13 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 14 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 15 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 16 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 17 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 18 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 19 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 20 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 21 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 22 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 23 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 24 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 25 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 26 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 27 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 28 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 29 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 30 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 31 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 32 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 33 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 34 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 35 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 36 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 37 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 38 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 39 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 40 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 41 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 42 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 43 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 44 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 45 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 46 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 47 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 48 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 49 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 50 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 51 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 52 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 53 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 54 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 55 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 56 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 57 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 58 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 59 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 60 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 61 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 62 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 63 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 64 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 65 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 66 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 67 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 68 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 69 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 70 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 71 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 72 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 73 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 74 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 75 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 76 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 77 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 78 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 79 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 80 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 81 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 82 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 83 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 84 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 85 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 86 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 87 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 88 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 89 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 90 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 91 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 92 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 93 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 94 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 95 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 96 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 97 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 98 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration 99 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 Iteration100 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001587
 New curvilinear step not converged.
 ITry= 2 IFail=1 DXMaxC= 5.92D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00043795 RMS(Int)=  0.00002100
 New curvilinear step failed, DQL= 2.99D-07 SP=-9.23D-02.
 ITry= 3 IFail=1 DXMaxC= 6.14D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00043960 RMS(Int)=  0.00002614
 New curvilinear step failed, DQL= 3.02D-07 SP=-8.52D-02.
 ITry= 4 IFail=1 DXMaxC= 6.17D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00044130 RMS(Int)=  0.00003128
 New curvilinear step failed, DQL= 3.04D-07 SP=-7.79D-02.
 ITry= 5 IFail=1 DXMaxC= 6.20D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00044305 RMS(Int)=  0.00003642
 New curvilinear step failed, DQL= 3.06D-07 SP=-7.01D-02.
 ITry= 6 IFail=1 DXMaxC= 6.23D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00044484 RMS(Int)=  0.00004156
 New curvilinear step failed, DQL= 3.09D-07 SP=-6.23D-02.
 ITry= 7 IFail=1 DXMaxC= 6.26D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00044667 RMS(Int)=  0.00004670
 New curvilinear step failed, DQL= 3.11D-07 SP=-5.44D-02.
 ITry= 8 IFail=1 DXMaxC= 6.29D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00044855 RMS(Int)=  0.00005184
 New curvilinear step failed, DQL= 3.13D-07 SP=-4.64D-02.
 ITry= 9 IFail=1 DXMaxC= 6.32D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00045048 RMS(Int)=  0.00005698
 New curvilinear step failed, DQL= 3.16D-07 SP=-3.85D-02.
 ITry=10 IFail=1 DXMaxC= 6.35D-04 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00008696 RMS(Int)=  0.00041775 XScale=  4.99999903
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00008696 RMS(Int)=  0.00031332 XScale=  2.49999908
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00008696 RMS(Int)=  0.00020888 XScale=  1.66666585
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00008696 RMS(Int)=  0.00010444 XScale=  1.24999934
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00008696 RMS(Int)=  0.00001073 XScale=  1.02079701
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000890 RMS(Int)=  0.00002145 XScale=  1.04249876
 ClnCor:  largest displacement from symmetrization is 2.66D-15 for atom     3.
 B after Tr=     0.043304    2.475626    0.000000
         Rot=    0.000000    0.999847   -0.017490   -0.000000 Ang= 180.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20117   0.00008   0.00007   0.00001   0.00007   2.20124
    R2        1.89150   0.00003  -0.00001   0.00009   0.00008   1.89158
    A1        3.14070   0.00001   0.00094  -0.00004   0.00086   3.14156
         Item               Value     Threshold  Converged?
 Maximum Force            0.000080     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.000582     0.001800     YES
 RMS     Displacement     0.000417     0.001200     YES
 Predicted change in Energy=-6.925714D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1648         -DE/DX =    0.0001              !
 ! R2    R(2,3)                  1.0009         -DE/DX =    0.0                 !
 ! A1    A(1,2,3)              179.9491         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.121590    0.709680    0.000000
      2          8           0       -1.956953    0.689773    0.000000
      3          1           0       -0.956177    0.671777    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.164807   0.000000
     3  H    2.165745   1.000938   0.000000
 Stoichiometry    CHO(1+)
 Framework group  CS[SG(CHO)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000059    0.765614    0.000000
      2          8           0        0.000059   -0.399194   -0.000000
      3          1           0       -0.000830   -1.400132   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   811429031.2283739          43.9772715          43.9772691

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (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')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.65061 -10.69985  -1.54261  -1.12873  -0.83872
 Alpha  occ. eigenvalues --   -0.83872  -0.69936
 Alpha virt. eigenvalues --   -0.36986  -0.36986  -0.27418   0.01346   0.17186
 Alpha virt. eigenvalues --    0.22783   0.22783   0.31319   0.55217   0.55217
 Alpha virt. eigenvalues --    0.56067   0.93195   1.12848   1.12848   1.13300
 Alpha virt. eigenvalues --    1.13300   1.26526   1.56634   1.56634   1.99838
 Alpha virt. eigenvalues --    2.16956   2.16956   2.77764   3.46091   3.58807
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.953686   0.462578   0.002574
     2  O    0.462578   7.515382   0.206034
     3  H    0.002574   0.206034   0.188560
 Mulliken charges:
               1
     1  C    0.581162
     2  O   -0.183994
     3  H    0.602832
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.581162
     2  O    0.418838
 Electronic spatial extent (au):  <R**2>=             40.5007
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0022    Y=             -2.5574    Z=             -0.0000  Tot=              2.5574
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.1124   YY=             -3.8177   ZZ=             -9.1124
   XY=              0.0034   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.7649   YY=              3.5298   ZZ=             -1.7649
   XY=              0.0034   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0011  YYY=            -13.9366  ZZZ=             -0.0000  XYY=             -0.0056
  XXY=             -1.1089  XXZ=             -0.0000  XZZ=             -0.0004  YZZ=             -1.1089
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -6.6379 YYYY=            -22.1329 ZZZZ=             -6.6379 XXXY=             -0.0011
 XXXZ=              0.0000 YYYX=              0.0058 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=             -6.2897 XXZZ=             -2.2126 YYZZ=             -6.2897
 XXYZ=             -0.0000 YYXZ=             -0.0000 ZZXY=             -0.0004
 N-N= 2.750210517528D+01 E-N=-3.155378217289D+02  KE= 1.124557363537D+02
 Symmetry A'   KE= 1.080285885394D+02
 Symmetry A"   KE= 4.427147814314D+00
 1\1\GINC-NID00356\FOpt\RB3LYP\6-31G(d)\C1H1O1(1+)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\Title\\1,1\C,-3.1215902067,0.7096796635,0.\
 O,-1.9569531252,0.6897728846,0.\H,-0.9561766681,0.6717774519,0.\\Versi
 on=ES64L-G16RevA.03\State=1-A'\HF=-113.4832647\RMSD=7.464e-09\RMSF=3.2
 77e-05\Dipole=1.0060089,-0.0180619,0.\Quadrupole=2.6230947,-1.3109286,
 -1.3121661,-0.0697815,0.,0.\PG=CS [SG(C1H1O1)]\\@


 My opinions may have changed, but not the fact that I am right.
                       -- Ashleigh Brilliant
 Job cpu time:       0 days  0 hours 11 minutes 33.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 31.4 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:38:39 2020.
