 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-6914.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      6963.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 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;
 ---
 O2H
 ---
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 O                    -3.5347   -5.78727  -6.31314 
 O                    -4.43685  -6.71234  -6.06369 
 H                    -4.33734  -6.90161  -5.0968 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.316          estimate D2E/DX2                !
 ! R2    R(2,3)                  0.9903         estimate D2E/DX2                !
 ! A1    A(1,2,3)              104.5099         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          8           0       -3.534700   -5.787270   -6.313140
      2          8           0       -4.436850   -6.712340   -6.063690
      3          1           0       -4.337340   -6.901610   -5.096800
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.315999   0.000000
     3  H    1.834521   0.990253   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056392    0.711300    0.000000
      2          8           0        0.056392   -0.604699   -0.000000
      3          1           0       -0.902276   -0.852804    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         597.5322399          34.3683480          32.4990930
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        32.3178010421 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=  8.97D-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") (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')
 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) =  -150.448902320     A.U. after   13 cycles
            NFock= 13  Conv=0.33D-08     -V/T= 2.0102

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.75851 -19.73824  -1.63969  -1.28129  -0.98118
 Alpha  occ. eigenvalues --   -0.90119  -0.88204  -0.71624
 Alpha virt. eigenvalues --   -0.60393  -0.31529  -0.25427   0.36456   0.38409
 Alpha virt. eigenvalues --    0.43389   0.44481   0.53366   0.57036   0.59252
 Alpha virt. eigenvalues --    0.70335   0.93722   1.06102   1.09299   1.16409
 Alpha virt. eigenvalues --    1.36504   1.47903   1.76822   2.02144   2.04676
 Alpha virt. eigenvalues --    2.04810   2.47869   2.87894   3.18480
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.528257   0.163917  -0.020400
     2  O    0.163917   7.518512   0.214409
     3  H   -0.020400   0.214409   0.237380
 Mulliken charges:
               1
     1  O    0.328226
     2  O    0.103162
     3  H    0.568612
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.328226
     2  O    0.671774
 Electronic spatial extent (au):  <R**2>=             47.3488
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.0446    Y=             -1.3384    Z=             -0.0000  Tot=              2.4437
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.7141   YY=             -6.2226   ZZ=             -8.6089
   XY=              2.1165   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1989   YY=              1.2926   ZZ=             -1.0937
   XY=              2.1165   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.8706  YYY=             -1.3094  ZZZ=              0.0000  XYY=             -1.9735
  XXY=             -2.2787  XXZ=              0.0000  XZZ=             -0.2309  YZZ=              0.1260
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.7016 YYYY=            -26.8204 ZZZZ=             -5.1948 XXXY=              1.0775
 XXXZ=              0.0000 YYYX=              1.0541 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=             -5.1679 XXZZ=             -2.1441 YYZZ=             -5.4654
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=             -0.1766
 N-N= 3.231780104206D+01 E-N=-4.128231690105D+02  KE= 1.489248619186D+02
 Symmetry A'   KE= 1.441677633990D+02
 Symmetry A"   KE= 4.757098519539D+00
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.072224070   -0.072876479    0.015933786
      2        8           0.073556741    0.081063204   -0.039583597
      3        1          -0.001332672   -0.008186726    0.023649811
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.081063204 RMS     0.052660330

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.103759593 RMS     0.061809084
 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           0.62939
           R2           0.00000   0.49444
           A1           0.00000   0.00000   0.16000
 ITU=  0
     Eigenvalues ---    0.16000   0.49444   0.62939
 RFO step:  Lambda=-1.83198864D-02 EMin= 1.60000000D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06746328 RMS(Int)=  0.00160187
 Iteration  2 RMS(Cart)=  0.00110529 RMS(Int)=  0.00000064
 Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.78D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48688  -0.10376   0.00000  -0.16020  -0.16020   2.32668
    R2        1.87131   0.02452   0.00000   0.04783   0.04783   1.91913
    A1        1.82404   0.00968   0.00000   0.05428   0.05428   1.87832
         Item               Value     Threshold  Converged?
 Maximum Force            0.103760     0.000450     NO 
 RMS     Force            0.061809     0.000300     NO 
 Maximum Displacement     0.062724     0.001800     NO 
 RMS     Displacement     0.067496     0.001200     NO 
 Predicted change in Energy=-9.442944D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.562037   -5.813620   -6.311321
      2          8           0       -4.405151   -6.679148   -6.074804
      3          1           0       -4.341702   -6.908452   -5.087505
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.231228   0.000000
     3  H    1.817763   1.015561   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056936    0.669909   -0.000000
      2          8           0        0.056936   -0.561319    0.000000
      3          1           0       -0.910982   -0.868725    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         592.8851516          38.8189284          36.4334615
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        34.0044334443 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=  7.08D-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-6963.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000453 Ang=  -0.05 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A') (A')
 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) =  -150.461502961     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-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        8          -0.021375814   -0.020691653    0.001721274
      2        8           0.024541812    0.025892883   -0.009269557
      3        1          -0.003165998   -0.005201230    0.007548283
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025892883 RMS     0.016127107

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.029514152 RMS     0.018547134
 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= -1.26D-02 DEPred=-9.44D-03 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 1.76D-01 DXNew= 5.0454D-01 5.2731D-01
 Trust test= 1.33D+00 RLast= 1.76D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.49173
           R2           0.03934   0.48367
           A1           0.04874  -0.01144   0.15575
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.14797   0.45363   0.52955
 RFO step:  Lambda=-2.85203300D-04 EMin= 1.47968699D-01
 Quartic linear search produced a step of  0.31472.
 Iteration  1 RMS(Cart)=  0.03805051 RMS(Int)=  0.00094605
 Iteration  2 RMS(Cart)=  0.00076994 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.08D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.32668  -0.02951  -0.05042   0.00057  -0.04985   2.27683
    R2        1.91913   0.00831   0.01505   0.00230   0.01735   1.93649
    A1        1.87832   0.00958   0.01708   0.04253   0.05961   1.93793
         Item               Value     Threshold  Converged?
 Maximum Force            0.029514     0.000450     NO 
 RMS     Force            0.018547     0.000300     NO 
 Maximum Displacement     0.034528     0.001800     NO 
 RMS     Displacement     0.037833     0.001200     NO 
 Predicted change in Energy=-1.416775D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.568524   -5.816056   -6.323920
      2          8           0       -4.386880   -6.663200   -6.070341
      3          1           0       -4.353485   -6.921964   -5.079369
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.204849   0.000000
     3  H    1.840680   1.024744   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056262    0.659498   -0.000000
      2          8           0        0.056262   -0.545351    0.000000
      3          1           0       -0.900193   -0.913174    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         613.6397820          40.1107455          37.6497580
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        34.5403227839 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=  6.61D-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-6963.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.000000   -0.000000   -0.003464 Ang=  -0.40 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A') (A')
 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) =  -150.462557199     A.U. after   11 cycles
            NFock= 11  Conv=0.13D-08     -V/T= 2.0087
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001144095    0.000846699    0.000798062
      2        8          -0.002240515   -0.000621367   -0.005101893
      3        1           0.001096420   -0.000225332    0.004303832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005101893 RMS     0.002446629

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004254737 RMS     0.002934469
 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= -1.05D-03 DEPred=-1.42D-03 R= 7.44D-01
 TightC=F SS=  1.41D+00  RLast= 7.96D-02 DXNew= 8.4853D-01 2.3887D-01
 Trust test= 7.44D-01 RLast= 7.96D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.61050
           R2           0.06758   0.46889
           A1          -0.02446  -0.01186   0.18573
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.18409   0.44183   0.63920
 RFO step:  Lambda=-6.10895313D-05 EMin= 1.84094965D-01
 Quartic linear search produced a step of -0.05452.
 Iteration  1 RMS(Cart)=  0.00732961 RMS(Int)=  0.00003726
 Iteration  2 RMS(Cart)=  0.00004150 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.51D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.27683   0.00120   0.00272  -0.00233   0.00039   2.27722
    R2        1.93649   0.00425  -0.00095   0.00970   0.00875   1.94524
    A1        1.93793  -0.00251  -0.00325  -0.00917  -0.01242   1.92551
         Item               Value     Threshold  Converged?
 Maximum Force            0.004255     0.000450     NO 
 RMS     Force            0.002934     0.000300     NO 
 Maximum Displacement     0.007889     0.001800     NO 
 RMS     Displacement     0.007348     0.001200     NO 
 Predicted change in Energy=-3.486393D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.568584   -5.816978   -6.320965
      2          8           0       -4.389286   -6.664249   -6.074516
      3          1           0       -4.351020   -6.919993   -5.078149
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.205055   0.000000
     3  H    1.836692   1.029377   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056782    0.659001   -0.000000
      2          8           0        0.056782   -0.546054    0.000000
      3          1           0       -0.908513   -0.903575    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         601.5159913          40.1593691          37.6459877
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        34.5219057856 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=  6.59D-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-6963.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999999   -0.000000    0.000000    0.001142 Ang=   0.13 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
                 (A') (A') (A') (A')
 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) =  -150.462590366     A.U. after    8 cycles
            NFock=  8  Conv=0.36D-08     -V/T= 2.0088
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001002142    0.001174259   -0.000777723
      2        8          -0.000647833   -0.000543106   -0.000234549
      3        1          -0.000354309   -0.000631153    0.001012272
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001174259 RMS     0.000767845

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001667075 RMS     0.001306953
 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= -3.32D-05 DEPred=-3.49D-05 R= 9.51D-01
 TightC=F SS=  1.41D+00  RLast= 1.52D-02 DXNew= 8.4853D-01 4.5611D-02
 Trust test= 9.51D-01 RLast= 1.52D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.65010
           R2          -0.00917   0.32550
           A1           0.05120  -0.02295   0.27090
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.25727   0.33189   0.65733
 RFO step:  Lambda=-1.19117431D-05 EMin= 2.57269520D-01
 Quartic linear search produced a step of -0.03435.
 Iteration  1 RMS(Cart)=  0.00392838 RMS(Int)=  0.00000469
 Iteration  2 RMS(Cart)=  0.00000362 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.51D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.27722   0.00167  -0.00001   0.00234   0.00232   2.27955
    R2        1.94524   0.00112  -0.00030   0.00408   0.00378   1.94902
    A1        1.92551   0.00104   0.00043   0.00330   0.00372   1.92923
         Item               Value     Threshold  Converged?
 Maximum Force            0.001667     0.000450     NO 
 RMS     Force            0.001307     0.000300     NO 
 Maximum Displacement     0.003407     0.001800     NO 
 RMS     Displacement     0.003930     0.001200     NO 
 Predicted change in Energy=-5.997523D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.567804   -5.815713   -6.322768
      2          8           0       -4.388839   -6.663856   -6.074415
      3          1           0       -4.352247   -6.921650   -5.076447
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.206285   0.000000
     3  H    1.841674   1.031376   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056814    0.659905   -0.000000
      2          8           0        0.056814   -0.546380    0.000000
      3          1           0       -0.909017   -0.908194    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         601.2242368          40.0525814          37.5509952
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        34.4790412788 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=  6.63D-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-6963.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000263 Ang=  -0.03 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
                 (A') (A') (A') (A')
 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) =  -150.462595055     A.U. after    8 cycles
            NFock=  8  Conv=0.10D-08     -V/T= 2.0088
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000401361   -0.000435459    0.000192569
      2        8           0.000348291    0.000345356   -0.000056078
      3        1           0.000053069    0.000090103   -0.000136491
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000435459 RMS     0.000271024

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000619106 RMS     0.000378798
 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 -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -4.69D-06 DEPred=-6.00D-06 R= 7.82D-01
 TightC=F SS=  1.41D+00  RLast= 5.79D-03 DXNew= 8.4853D-01 1.7375D-02
 Trust test= 7.82D-01 RLast= 5.79D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.77210
           R2           0.04276   0.32248
           A1           0.08862  -0.01123   0.27705
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.25632   0.32437   0.79094
 RFO step:  Lambda=-1.08959075D-07 EMin= 2.56317185D-01
 Quartic linear search produced a step of -0.17839.
 Iteration  1 RMS(Cart)=  0.00055642 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.35D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.27955  -0.00062  -0.00041  -0.00033  -0.00074   2.27881
    R2        1.94902  -0.00015  -0.00067   0.00028  -0.00039   1.94863
    A1        1.92923  -0.00015  -0.00066   0.00032  -0.00034   1.92889
         Item               Value     Threshold  Converged?
 Maximum Force            0.000619     0.000450     NO 
 RMS     Force            0.000379     0.000300     NO 
 Maximum Displacement     0.000463     0.001800     YES
 RMS     Displacement     0.000556     0.001200     YES
 Predicted change in Energy=-2.851072D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.567982   -5.815953   -6.322523
      2          8           0       -4.388811   -6.663819   -6.074450
      3          1           0       -4.352097   -6.921447   -5.076657
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.205893   0.000000
     3  H    1.840961   1.031170   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056809    0.659673   -0.000000
      2          8           0        0.056809   -0.546219    0.000000
      3          1           0       -0.908950   -0.907632    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         601.2862585          40.0803711          37.5756631
 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
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        34.4898969169 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=  6.62D-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-6963.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000032 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
                 (A') (A') (A') (A')
 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) =  -150.462595339     A.U. after    7 cycles
            NFock=  7  Conv=0.19D-08     -V/T= 2.0088
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000006828    0.000006809   -0.000001232
      2        8          -0.000006861   -0.000008278    0.000006137
      3        1           0.000000034    0.000001469   -0.000004905
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008278 RMS     0.000005517

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009581 RMS     0.000006268
 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 -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    6
 DE= -2.83D-07 DEPred=-2.85D-07 R= 9.94D-01
 Trust test= 9.94D-01 RLast= 9.05D-04 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.76891
           R2           0.03806   0.33005
           A1           0.09222  -0.01477   0.27961
 ITU=  0  1  1  1
     Eigenvalues ---    0.25641   0.33379   0.78836
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5
 RFO step:  Lambda= 0.00000000D+00.
 Use linear search instead of GDIIS.
 RFO step:  Lambda= 0.00000000D+00 EMin= 2.56411441D-01
 Quartic linear search produced a step of -0.00831.
 Iteration  1 RMS(Cart)=  0.00001042 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.78D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.27881   0.00001   0.00001   0.00001   0.00001   2.27882
    R2        1.94863  -0.00000   0.00000  -0.00002  -0.00002   1.94861
    A1        1.92889  -0.00000   0.00000  -0.00001  -0.00001   1.92888
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.000009     0.001800     YES
 RMS     Displacement     0.000010     0.001200     YES
 Predicted change in Energy=-1.175289D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2059         -DE/DX =    0.0                 !
 ! R2    R(2,3)                  1.0312         -DE/DX =    0.0                 !
 ! A1    A(1,2,3)              110.5172         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.567982   -5.815953   -6.322523
      2          8           0       -4.388811   -6.663819   -6.074450
      3          1           0       -4.352097   -6.921447   -5.076657
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.205893   0.000000
     3  H    1.840961   1.031170   0.000000
 Stoichiometry    HO2(1+)
 Framework group  CS[SG(HO2)]
 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          8           0        0.056809    0.659673    0.000000
      2          8           0        0.056809   -0.546219   -0.000000
      3          1           0       -0.908950   -0.907632    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         601.2862585          40.0803711          37.5756631

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
                 (A') (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.76524 -19.72437  -1.71722  -1.25943  -0.99628
 Alpha  occ. eigenvalues --   -0.92170  -0.92097  -0.69254
 Alpha virt. eigenvalues --   -0.57424  -0.28705  -0.16978   0.33679   0.37236
 Alpha virt. eigenvalues --    0.42828   0.44268   0.50187   0.57152   0.58046
 Alpha virt. eigenvalues --    0.71406   0.97039   1.09197   1.11614   1.12491
 Alpha virt. eigenvalues --    1.36211   1.52495   1.87335   2.07810   2.16305
 Alpha virt. eigenvalues --    2.17254   2.43118   2.89438   3.20634
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.567897   0.157259  -0.031152
     2  O    0.157259   7.506907   0.208148
     3  H   -0.031152   0.208148   0.256687
 Mulliken charges:
               1
     1  O    0.305997
     2  O    0.127686
     3  H    0.566317
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.305997
     2  O    0.694003
 Electronic spatial extent (au):  <R**2>=             43.7478
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.0608    Y=             -1.6099    Z=             -0.0000  Tot=              2.6151
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.6175   YY=             -6.3835   ZZ=             -8.4819
   XY=              2.2418   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1232   YY=              1.1108   ZZ=             -0.9876
   XY=              2.2418   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -2.8242  YYY=             -1.9081  ZZZ=             -0.0000  XYY=             -2.2007
  XXY=             -2.3593  XXZ=              0.0000  XZZ=             -0.2033  YZZ=              0.0607
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.7192 YYYY=            -23.6194 ZZZZ=             -5.0437 XXXY=              1.1014
 XXXZ=             -0.0000 YYYX=              1.2471 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=             -4.3559 XXZZ=             -2.1267 YYZZ=             -4.9244
 XXYZ=             -0.0000 YYXZ=             -0.0000 ZZXY=             -0.2217
 N-N= 3.448989691691D+01 E-N=-4.171844053058D+02  KE= 1.491475879030D+02
 Symmetry A'   KE= 1.443732224637D+02
 Symmetry A"   KE= 4.774365439320D+00
 1\1\GINC-NID00490\FOpt\RB3LYP\6-31G(d)\H1O2(1+)\VIRGANDH\13-Feb-2020\0
 \\#n B3LYP/6-31G(d) Opt\\O2H\\1,1\O,-3.5679823058,-5.8159531349,-6.322
 5233224\O,-4.3888106563,-6.6638193771,-6.0744498262\H,-4.3520970379,-6
 .921447488,-5.0766568514\\Version=ES64L-G16RevA.03\State=1-A'\HF=-150.
 4625953\RMSD=1.942e-09\RMSF=5.517e-06\Dipole=-0.1937912,-0.4482978,0.9
 055579\Quadrupole=-0.6205743,0.0455268,0.5750474,0.4070639,-1.0229665,
 -1.3496591\PG=CS [SG(H1O2)]\\@


 WHAT THE SLIME CONTAINS, THE GLOWING REVEALS
 BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT.
   --  LEONARD THURNEYSSER, 1531-1596
 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD
 Job cpu time:       0 days  0 hours  5 minutes 40.8 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 17.3 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:33:08 2020.
