 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-3328.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      3352.
  
 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.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                14-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ---
 NO2
 ---
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 N                     0.       -0.4236    0. 
 O                    -1.0548    0.1854    0. 
 O                     1.0548    0.1854    0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.218          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.218          estimate D2E/DX2                !
 ! A1    A(2,1,3)              119.9991         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          7           0        0.000000   -0.423600    0.000000
      2          8           0       -1.054800    0.185400    0.000000
      3          8           0        1.054800    0.185400    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.217984   0.000000
     3  O    1.217984   2.109600   0.000000
 Stoichiometry    NO2(1-)
 Framework group  C2V[C2(N),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.423652
      2          8           0       -0.000000    1.054800   -0.185348
      3          8           0       -0.000000   -1.054800   -0.185348
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         139.9065776          14.1992379          12.8909267
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        64.7145449251 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    45 RedAO= T EigKep=  4.72D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 ExpMin= 2.12D-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  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1)
                 (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Keep R1 ints in memory in symmetry-blocked form, NReq=21350491.
 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) =  -205.111905788     A.U. after   11 cycles
            NFock= 11  Conv=0.26D-08     -V/T= 2.0058

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2)
                 (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -18.85690 -18.85689 -14.17254  -0.89362  -0.71944
 Alpha  occ. eigenvalues --   -0.30645  -0.19348  -0.19128  -0.18071  -0.00876
 Alpha  occ. eigenvalues --    0.01581   0.08094
 Alpha virt. eigenvalues --    0.27175   0.60715   0.65420   0.91422   0.92778
 Alpha virt. eigenvalues --    0.93297   0.94162   1.12196   1.12622   1.17910
 Alpha virt. eigenvalues --    1.21242   1.23115   1.30495   1.52389   1.66883
 Alpha virt. eigenvalues --    1.73667   1.77186   1.81952   2.08995   2.11338
 Alpha virt. eigenvalues --    2.15545   2.16001   2.35704   2.56791   2.75126
 Alpha virt. eigenvalues --    2.89671   2.97314   3.00066   3.11595   3.23802
 Alpha virt. eigenvalues --    3.69442   3.93017   4.00390
          Condensed to atoms (all electrons):
               1          2          3
     1  N    6.580321   0.165928   0.165928
     2  O    0.165928   8.504050  -0.126067
     3  O    0.165928  -0.126067   8.504050
 Mulliken charges:
               1
     1  N    0.087823
     2  O   -0.543911
     3  O   -0.543911
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.087823
     2  O   -0.543911
     3  O   -0.543911
 Electronic spatial extent (au):  <R**2>=            113.7943
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0000    Z=              0.0994  Tot=              0.0994
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.2183   YY=            -23.7093   ZZ=            -18.9499
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.4075   YY=             -4.0834   ZZ=              0.6759
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0000  ZZZ=             -2.2394  XYY=              0.0000
  XXY=             -0.0000  XXZ=             -0.3428  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.7179  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -11.8823 YYYY=            -98.6942 ZZZZ=            -24.9800 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=            -16.8824 XXZZ=             -5.8564 YYZZ=            -19.1815
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 6.471454492508D+01 E-N=-6.208753810157D+02  KE= 2.039310335676D+02
 Symmetry A1   KE= 1.216282167470D+02
 Symmetry A2   KE= 4.751206233223D+00
 Symmetry B1   KE= 3.584902882120D+00
 Symmetry B2   KE= 7.396670770532D+01
 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        7          -0.000000000   -0.102161635   -0.000000000
      2        8          -0.058131702    0.051080817    0.000000000
      3        8           0.058131702    0.051080817    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.102161635 RMS     0.049904452

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.075884057 RMS     0.065156353
 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           0.96282
           R2           0.00000   0.96282
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   0.96282   0.96282
 RFO step:  Lambda=-1.63397468D-02 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07954377 RMS(Int)=  0.00457407
 Iteration  2 RMS(Cart)=  0.00587043 RMS(Int)=  0.00000883
 Iteration  3 RMS(Cart)=  0.00000663 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.05D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.30166   0.07588   0.00000   0.07750   0.07750   2.37915
    R2        2.30166   0.07588   0.00000   0.07750   0.07750   2.37915
    A1        2.09438  -0.03492   0.00000  -0.13110  -0.13110   1.96328
         Item               Value     Threshold  Converged?
 Maximum Force            0.075884     0.000450     NO 
 RMS     Force            0.065156     0.000300     NO 
 Maximum Displacement     0.114107     0.001800     NO 
 RMS     Displacement     0.081639     0.001200     NO 
 Predicted change in Energy=-8.408436D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.483983    0.000000
      2          8           0       -1.046739    0.215592    0.000000
      3          8           0        1.046739    0.215592   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.258994   0.000000
     3  O    1.258994   2.093478   0.000000
 Stoichiometry    NO2(1-)
 Framework group  C2V[C2(N),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.000000    0.486661
      2          8           0       -0.000000    1.046739   -0.212914
      3          8           0       -0.000000   -1.046739   -0.212914
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         106.0241390          14.4187844          12.6926444
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        63.2531015290 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    45 RedAO= T EigKep=  5.43D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-3352.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2)
                 (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 ExpMin= 2.12D-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=21350491.
 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) =  -205.118849012     A.U. after   11 cycles
            NFock= 11  Conv=0.16D-08     -V/T= 2.0070
 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        7          -0.000000000    0.004626365   -0.000000000
      2        8          -0.026201959   -0.002313183    0.000000000
      3        8           0.026201959   -0.002313183    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026201959 RMS     0.012495289

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.039214691 RMS     0.028155671
 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= -6.94D-03 DEPred=-8.41D-03 R= 8.26D-01
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 5.0454D-01 5.1264D-01
 Trust test= 8.26D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.77941
           R2          -0.18341   0.77941
           A1          -0.07014  -0.07014   0.48253
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.42499   0.65354   0.96282
 RFO step:  Lambda=-5.31893558D-03 EMin= 4.24989867D-01
 Quartic linear search produced a step of -0.11540.
 Iteration  1 RMS(Cart)=  0.08697785 RMS(Int)=  0.00232813
 Iteration  2 RMS(Cart)=  0.00176490 RMS(Int)=  0.00000189
 Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.58D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37915   0.02050  -0.00894   0.05334   0.04440   2.42356
    R2        2.37915   0.02050  -0.00894   0.05334   0.04440   2.42356
    A1        1.96328   0.03921   0.01513   0.07955   0.09468   2.05796
         Item               Value     Threshold  Converged?
 Maximum Force            0.039215     0.000450     NO 
 RMS     Force            0.028156     0.000300     NO 
 Maximum Displacement     0.098386     0.001800     NO 
 RMS     Displacement     0.087243     0.001200     NO 
 Predicted change in Energy=-2.785201D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.458515   -0.000000
      2          8           0       -1.098803    0.202858    0.000000
      3          8           0        1.098803    0.202858   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.282490   0.000000
     3  O    1.282490   2.197605   0.000000
 Stoichiometry    NO2(1-)
 Framework group  C2V[C2(N),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.000000    0.460085
      2          8           0       -0.000000    1.098803   -0.201287
      3          8           0       -0.000000   -1.098803   -0.201287
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         118.6260414          13.0847671          11.7848652
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        61.6241252509 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    45 RedAO= T EigKep=  5.83D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-3352.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000000   -0.000000   -0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1)
                 (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 ExpMin= 2.12D-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=21350491.
 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) =  -205.119617693     A.U. after   11 cycles
            NFock= 11  Conv=0.55D-08     -V/T= 2.0078
 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        7          -0.000000000   -0.001619733   -0.000000000
      2        8           0.017595503    0.000809867    0.000000000
      3        8          -0.017595503    0.000809867    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017595503 RMS     0.008320916

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.023672733 RMS     0.018166771
 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= -7.69D-04 DEPred=-2.79D-03 R= 2.76D-01
 Trust test= 2.76D-01 RLast= 1.14D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.81954
           R2          -0.14328   0.81954
           A1           0.05418   0.05418   0.61338
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.56200   0.72765   0.96282
 RFO step:  Lambda=-3.09283070D-06 EMin= 5.61999204D-01
 Quartic linear search produced a step of -0.42685.
 Iteration  1 RMS(Cart)=  0.03687116 RMS(Int)=  0.00042239
 Iteration  2 RMS(Cart)=  0.00031109 RMS(Int)=  0.00000004
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.38D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.42356  -0.01466  -0.01895  -0.00128  -0.02024   2.40332
    R2        2.42356  -0.01466  -0.01895  -0.00128  -0.02024   2.40332
    A1        2.05796  -0.02367  -0.04041   0.00144  -0.03898   2.01898
         Item               Value     Threshold  Converged?
 Maximum Force            0.023673     0.000450     NO 
 RMS     Force            0.018167     0.000300     NO 
 Maximum Displacement     0.041882     0.001800     NO 
 RMS     Displacement     0.036909     0.001200     NO 
 Predicted change in Energy=-6.875828D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.468907   -0.000000
      2          8           0       -1.076639    0.208054    0.000000
      3          8           0        1.076639    0.208054   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.271782   0.000000
     3  O    1.271782   2.153279   0.000000
 Stoichiometry    NO2(1-)
 Framework group  C2V[C2(N),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.470929
      2          8           0       -0.000000    1.076639   -0.206032
      3          8           0       -0.000000   -1.076639   -0.206032
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         113.2257941          13.6290229          12.1647485
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        62.3304833612 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    45 RedAO= T EigKep=  5.63D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-3352.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 ExpMin= 2.12D-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=21350491.
 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) =  -205.120392053     A.U. after   11 cycles
            NFock= 11  Conv=0.13D-08     -V/T= 2.0074
 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        7           0.000000000    0.000441209   -0.000000000
      2        8           0.000155550   -0.000220605    0.000000000
      3        8          -0.000155550   -0.000220605    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000441209 RMS     0.000194477

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000249842 RMS     0.000249353
 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 -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -7.74D-04 DEPred=-6.88D-04 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 4.84D-02 DXNew= 8.4853D-01 1.4507D-01
 Trust test= 1.13D+00 RLast= 4.84D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.82779
           R2          -0.13503   0.82779
           A1           0.01000   0.01000   0.60334
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.60115   0.69494   0.96282
 RFO step:  Lambda=-2.88674776D-07 EMin= 6.01153636D-01
 Quartic linear search produced a step of  0.00021.
 Iteration  1 RMS(Cart)=  0.00029787 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.89D-16 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40332  -0.00025  -0.00000  -0.00036  -0.00037   2.40295
    R2        2.40332  -0.00025  -0.00000  -0.00036  -0.00037   2.40295
    A1        2.01898   0.00025  -0.00001   0.00044   0.00043   2.01940
         Item               Value     Threshold  Converged?
 Maximum Force            0.000250     0.000450     YES
 RMS     Force            0.000249     0.000300     YES
 Maximum Displacement     0.000419     0.001800     YES
 RMS     Displacement     0.000298     0.001200     YES
 Predicted change in Energy=-1.443552D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2718         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  1.2718         -DE/DX =   -0.0002              !
 ! A1    A(2,1,3)              115.6789         -DE/DX =    0.0002              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.000000   -0.468907   -0.000000
      2          8           0       -1.076639    0.208054    0.000000
      3          8           0        1.076639    0.208054   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.271782   0.000000
     3  O    1.271782   2.153279   0.000000
 Stoichiometry    NO2(1-)
 Framework group  C2V[C2(N),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.470929
      2          8           0        0.000000    1.076639   -0.206032
      3          8           0       -0.000000   -1.076639   -0.206032
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         113.2257941          13.6290229          12.1647485

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -18.86456 -18.86454 -14.18608  -0.85931  -0.69262
 Alpha  occ. eigenvalues --   -0.32239  -0.18701  -0.17354  -0.16826  -0.00600
 Alpha  occ. eigenvalues --    0.01862   0.05611
 Alpha virt. eigenvalues --    0.24225   0.55460   0.58889   0.90660   0.90850
 Alpha virt. eigenvalues --    0.92807   0.94465   1.12139   1.13713   1.17653
 Alpha virt. eigenvalues --    1.21276   1.22162   1.30851   1.50163   1.62931
 Alpha virt. eigenvalues --    1.71675   1.77011   1.77048   2.09119   2.11291
 Alpha virt. eigenvalues --    2.13102   2.13980   2.34656   2.50871   2.71835
 Alpha virt. eigenvalues --    2.74238   2.87802   2.94926   3.08651   3.18597
 Alpha virt. eigenvalues --    3.63422   3.88198   3.97471
          Condensed to atoms (all electrons):
               1          2          3
     1  N    6.568483   0.172498   0.172498
     2  O    0.172498   8.489816  -0.119054
     3  O    0.172498  -0.119054   8.489816
 Mulliken charges:
               1
     1  N    0.086520
     2  O   -0.543260
     3  O   -0.543260
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.086520
     2  O   -0.543260
     3  O   -0.543260
 Electronic spatial extent (au):  <R**2>=            118.3081
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0000    Z=              0.2636  Tot=              0.2636
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.3911   YY=            -23.9225   ZZ=            -19.0135
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.3846   YY=             -4.1468   ZZ=              0.7622
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0000  ZZZ=             -2.3103  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3495  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.6716  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -12.1090 YYYY=           -102.6398 ZZZZ=            -27.0337 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=            -17.5162 XXZZ=             -6.2045 YYZZ=            -19.9732
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 6.233048336119D+01 E-N=-6.159103235697D+02  KE= 2.036055024878D+02
 Symmetry A1   KE= 1.214884783348D+02
 Symmetry A2   KE= 4.734431539538D+00
 Symmetry B1   KE= 3.549562967553D+00
 Symmetry B2   KE= 7.383302964588D+01
 1\1\GINC-NID00464\FOpt\RB3LYP\6-31G(d)\N1O2(1-)\VIRGANDH\14-Feb-2020\0
 \\#n B3LYP/6-31G(d) Opt\\NO2\\-1,1\N,0.,-0.4689073562,0.\O,-1.07663942
 12,0.2080536781,0.\O,1.0766394212,0.2080536781,0.\\Version=ES64L-G16Re
 vA.03\State=1-A1\HF=-205.1203921\RMSD=1.323e-09\RMSF=1.945e-04\Dipole=
 0.,-0.1036896,0.\Quadrupole=-3.083018,0.566665,2.516353,0.,0.,0.\PG=C0
 2V [C2(N1),SGV(O2)]\\@


 I am not a vegetarian because I love animals;
 I am a vegetarian because I hate plants.
                               -- A. Whitney Brown
 Job cpu time:       0 days  0 hours  2 minutes 21.4 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  6.5 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:54:01 2020.
